Entering Gaussian System, Link 0=g16 Input=Isavuconazole_GALJUC_2113413_PW6B95D3_opt_n-hexane.com Output=Isavuconazole_GALJUC_2113413_PW6B95D3_opt_n-hexane.log Initial command: /opt/g16/l1.exe "/tmp/Gau-65148.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= 65150. 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 18-Feb-2024 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------------- # PW6B95D3/6-31g(d,p) nosymm opt=vtight freq int=ultrafine scrf(cpcm, solvent=n-hexane) ---------------------------------------------------------------------- 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=142,74=-76,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=142/2; 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=142,74=-76,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=142/2; 7/30=1/1,2,3,16; 1/7=1,18=20,19=15,26=6/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------- gaussian input -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S -2.905 8.06424 6.67567 F -1.75209 11.0042 3.03586 F 2.29631 9.2588 -0.10003 O 1.1823 8.3231 4.44376 N 1.08887 11.26155 5.00216 N 2.34539 11.04702 5.44034 N 2.23018 12.96597 4.24775 N -0.46917 7.32127 6.50481 N 3.56077 4.03188 12.06019 C 2.98583 12.09576 4.9631 C 1.04337 12.40334 4.29051 C 0.04121 10.30315 5.22938 C 0.0607 9.13144 4.21926 C -1.25124 8.29939 4.3784 C -1.23637 7.07098 3.46812 C -1.41665 7.87252 5.80572 C -2.17277 7.35091 8.05104 C -0.87259 7.02249 7.7859 C 2.81305 4.54258 11.33733 C 0.07391 6.39368 8.71218 C -0.17436 6.35332 10.08697 C 0.71754 5.74644 10.94945 C 1.88825 5.17012 10.44822 C 2.1502 5.21359 9.07695 C 1.2495 5.8201 8.2214 C 0.16908 9.64218 2.79499 C 1.20709 9.217 1.97298 C 1.28929 9.68402 0.67407 C 0.36948 10.57038 0.14497 C -0.6667 11.00705 0.95791 C -0.74467 10.53791 2.25333 H 4.03724 12.24222 5.14432 H 0.13376 12.7701 3.84409 H 1.06442 7.91494 5.3148 H -2.08782 8.94521 4.10964 H -2.73258 7.19183 8.95606 H -1.06406 6.81717 10.49009 H 0.52216 5.72115 12.01169 H 3.05675 4.76969 8.69177 H 1.44445 5.84969 7.15963 H 1.94572 8.53285 2.35865 H 0.47246 10.91154 -0.87415 H -1.40921 11.70714 0.60447 H -0.91099 10.82617 5.18306 H 0.17414 9.90105 6.23136 H -0.36985 6.455 3.69907 H -2.13862 6.478 3.60878 H -1.17804 7.37289 2.42391 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,16) 1.7346 estimate D2E/DX2 ! ! R2 R(1,17) 1.7137 estimate D2E/DX2 ! ! R3 R(2,31) 1.3582 estimate D2E/DX2 ! ! R4 R(3,28) 1.3395 estimate D2E/DX2 ! ! R5 R(4,13) 1.4006 estimate D2E/DX2 ! ! R6 R(4,34) 0.9691 estimate D2E/DX2 ! ! R7 R(5,6) 1.3479 estimate D2E/DX2 ! ! R8 R(5,11) 1.3462 estimate D2E/DX2 ! ! R9 R(5,12) 1.438 estimate D2E/DX2 ! ! R10 R(6,10) 1.3182 estimate D2E/DX2 ! ! R11 R(7,10) 1.3565 estimate D2E/DX2 ! ! R12 R(7,11) 1.3141 estimate D2E/DX2 ! ! R13 R(8,16) 1.3001 estimate D2E/DX2 ! ! R14 R(8,18) 1.3759 estimate D2E/DX2 ! ! R15 R(9,19) 1.1586 estimate D2E/DX2 ! ! R16 R(10,32) 1.0769 estimate D2E/DX2 ! ! R17 R(11,33) 1.0776 estimate D2E/DX2 ! ! R18 R(12,13) 1.5471 estimate D2E/DX2 ! ! R19 R(12,44) 1.0874 estimate D2E/DX2 ! ! R20 R(12,45) 1.0878 estimate D2E/DX2 ! ! R21 R(13,14) 1.5617 estimate D2E/DX2 ! ! R22 R(13,26) 1.5169 estimate D2E/DX2 ! ! R23 R(14,15) 1.529 estimate D2E/DX2 ! ! R24 R(14,16) 1.4989 estimate D2E/DX2 ! ! R25 R(14,35) 1.0905 estimate D2E/DX2 ! ! R26 R(15,46) 1.0879 estimate D2E/DX2 ! ! R27 R(15,47) 1.0888 estimate D2E/DX2 ! ! R28 R(15,48) 1.0885 estimate D2E/DX2 ! ! R29 R(17,18) 1.367 estimate D2E/DX2 ! ! R30 R(17,36) 1.076 estimate D2E/DX2 ! ! R31 R(18,20) 1.466 estimate D2E/DX2 ! ! R32 R(19,23) 1.4281 estimate D2E/DX2 ! ! R33 R(20,21) 1.3976 estimate D2E/DX2 ! ! R34 R(20,25) 1.3971 estimate D2E/DX2 ! ! R35 R(21,22) 1.3812 estimate D2E/DX2 ! ! R36 R(21,37) 1.0813 estimate D2E/DX2 ! ! R37 R(22,23) 1.3978 estimate D2E/DX2 ! ! R38 R(22,38) 1.0804 estimate D2E/DX2 ! ! R39 R(23,24) 1.3967 estimate D2E/DX2 ! ! R40 R(24,25) 1.3824 estimate D2E/DX2 ! ! R41 R(24,39) 1.0804 estimate D2E/DX2 ! ! R42 R(25,40) 1.0799 estimate D2E/DX2 ! ! R43 R(26,27) 1.3907 estimate D2E/DX2 ! ! R44 R(26,31) 1.3895 estimate D2E/DX2 ! ! R45 R(27,28) 1.3828 estimate D2E/DX2 ! ! R46 R(27,41) 1.0781 estimate D2E/DX2 ! ! R47 R(28,29) 1.3826 estimate D2E/DX2 ! ! R48 R(29,30) 1.3875 estimate D2E/DX2 ! ! R49 R(29,42) 1.0796 estimate D2E/DX2 ! ! R50 R(30,31) 1.38 estimate D2E/DX2 ! ! R51 R(30,43) 1.08 estimate D2E/DX2 ! ! A1 A(16,1,17) 89.4202 estimate D2E/DX2 ! ! A2 A(13,4,34) 106.8418 estimate D2E/DX2 ! ! A3 A(6,5,11) 109.7765 estimate D2E/DX2 ! ! A4 A(6,5,12) 121.4481 estimate D2E/DX2 ! ! A5 A(11,5,12) 128.6243 estimate D2E/DX2 ! ! A6 A(5,6,10) 102.0392 estimate D2E/DX2 ! ! A7 A(10,7,11) 102.1976 estimate D2E/DX2 ! ! A8 A(16,8,18) 112.2748 estimate D2E/DX2 ! ! A9 A(6,10,7) 115.509 estimate D2E/DX2 ! ! A10 A(6,10,32) 121.439 estimate D2E/DX2 ! ! A11 A(7,10,32) 123.0502 estimate D2E/DX2 ! ! A12 A(5,11,7) 110.4755 estimate D2E/DX2 ! ! A13 A(5,11,33) 122.426 estimate D2E/DX2 ! ! A14 A(7,11,33) 127.096 estimate D2E/DX2 ! ! A15 A(5,12,13) 113.1047 estimate D2E/DX2 ! ! A16 A(5,12,44) 108.1007 estimate D2E/DX2 ! ! A17 A(5,12,45) 107.6307 estimate D2E/DX2 ! ! A18 A(13,12,44) 110.3342 estimate D2E/DX2 ! ! A19 A(13,12,45) 108.6576 estimate D2E/DX2 ! ! A20 A(44,12,45) 108.9075 estimate D2E/DX2 ! ! A21 A(4,13,12) 110.0299 estimate D2E/DX2 ! ! A22 A(4,13,14) 110.4197 estimate D2E/DX2 ! ! A23 A(4,13,26) 106.714 estimate D2E/DX2 ! ! A24 A(12,13,14) 109.0497 estimate D2E/DX2 ! ! A25 A(12,13,26) 111.0341 estimate D2E/DX2 ! ! A26 A(14,13,26) 109.5779 estimate D2E/DX2 ! ! A27 A(13,14,15) 111.0518 estimate D2E/DX2 ! ! A28 A(13,14,16) 109.9664 estimate D2E/DX2 ! ! A29 A(13,14,35) 107.6871 estimate D2E/DX2 ! ! A30 A(15,14,16) 109.8273 estimate D2E/DX2 ! ! A31 A(15,14,35) 109.6658 estimate D2E/DX2 ! ! A32 A(16,14,35) 108.5833 estimate D2E/DX2 ! ! A33 A(14,15,46) 109.6485 estimate D2E/DX2 ! ! A34 A(14,15,47) 110.6451 estimate D2E/DX2 ! ! A35 A(14,15,48) 110.4137 estimate D2E/DX2 ! ! A36 A(46,15,47) 108.919 estimate D2E/DX2 ! ! A37 A(46,15,48) 108.5417 estimate D2E/DX2 ! ! A38 A(47,15,48) 108.6254 estimate D2E/DX2 ! ! A39 A(1,16,8) 113.7342 estimate D2E/DX2 ! ! A40 A(1,16,14) 122.7369 estimate D2E/DX2 ! ! A41 A(8,16,14) 123.5282 estimate D2E/DX2 ! ! A42 A(1,17,18) 110.5331 estimate D2E/DX2 ! ! A43 A(1,17,36) 120.9502 estimate D2E/DX2 ! ! A44 A(18,17,36) 128.497 estimate D2E/DX2 ! ! A45 A(8,18,17) 114.0346 estimate D2E/DX2 ! ! A46 A(8,18,20) 119.4803 estimate D2E/DX2 ! ! A47 A(17,18,20) 126.4816 estimate D2E/DX2 ! ! A48 A(18,20,21) 121.2797 estimate D2E/DX2 ! ! A49 A(18,20,25) 119.8279 estimate D2E/DX2 ! ! A50 A(21,20,25) 118.8924 estimate D2E/DX2 ! ! A51 A(20,21,22) 120.8128 estimate D2E/DX2 ! ! A52 A(20,21,37) 120.0323 estimate D2E/DX2 ! ! A53 A(22,21,37) 119.1445 estimate D2E/DX2 ! ! A54 A(21,22,23) 119.8726 estimate D2E/DX2 ! ! A55 A(21,22,38) 120.496 estimate D2E/DX2 ! ! A56 A(23,22,38) 119.629 estimate D2E/DX2 ! ! A57 A(19,23,22) 120.0173 estimate D2E/DX2 ! ! A58 A(19,23,24) 120.2287 estimate D2E/DX2 ! ! A59 A(22,23,24) 119.7538 estimate D2E/DX2 ! ! A60 A(23,24,25) 119.9379 estimate D2E/DX2 ! ! A61 A(23,24,39) 119.6425 estimate D2E/DX2 ! ! A62 A(25,24,39) 120.4195 estimate D2E/DX2 ! ! A63 A(20,25,24) 120.7277 estimate D2E/DX2 ! ! A64 A(20,25,40) 119.0798 estimate D2E/DX2 ! ! A65 A(24,25,40) 120.1911 estimate D2E/DX2 ! ! A66 A(13,26,27) 120.3557 estimate D2E/DX2 ! ! A67 A(13,26,31) 122.4169 estimate D2E/DX2 ! ! A68 A(27,26,31) 117.2273 estimate D2E/DX2 ! ! A69 A(26,27,28) 119.7591 estimate D2E/DX2 ! ! A70 A(26,27,41) 119.5993 estimate D2E/DX2 ! ! A71 A(28,27,41) 120.639 estimate D2E/DX2 ! ! A72 A(3,28,27) 118.7078 estimate D2E/DX2 ! ! A73 A(3,28,29) 118.85 estimate D2E/DX2 ! ! A74 A(27,28,29) 122.442 estimate D2E/DX2 ! ! A75 A(28,29,30) 118.3173 estimate D2E/DX2 ! ! A76 A(28,29,42) 120.0231 estimate D2E/DX2 ! ! A77 A(30,29,42) 121.6577 estimate D2E/DX2 ! ! A78 A(29,30,31) 119.0259 estimate D2E/DX2 ! ! A79 A(29,30,43) 121.7146 estimate D2E/DX2 ! ! A80 A(31,30,43) 119.2588 estimate D2E/DX2 ! ! A81 A(2,31,26) 118.9796 estimate D2E/DX2 ! ! A82 A(2,31,30) 117.7782 estimate D2E/DX2 ! ! A83 A(26,31,30) 123.2267 estimate D2E/DX2 ! ! A84 L(9,19,23,38,-1) 179.8847 estimate D2E/DX2 ! ! A85 L(9,19,23,38,-2) 180.1498 estimate D2E/DX2 ! ! D1 D(17,1,16,8) -0.037 estimate D2E/DX2 ! ! D2 D(17,1,16,14) 179.648 estimate D2E/DX2 ! ! D3 D(16,1,17,18) 0.36 estimate D2E/DX2 ! ! D4 D(16,1,17,36) -178.1576 estimate D2E/DX2 ! ! D5 D(34,4,13,12) 65.799 estimate D2E/DX2 ! ! D6 D(34,4,13,14) -54.6264 estimate D2E/DX2 ! ! D7 D(34,4,13,26) -173.6467 estimate D2E/DX2 ! ! D8 D(11,5,6,10) 0.3691 estimate D2E/DX2 ! ! D9 D(12,5,6,10) 176.2655 estimate D2E/DX2 ! ! D10 D(6,5,11,7) -0.5007 estimate D2E/DX2 ! ! D11 D(6,5,11,33) -179.9717 estimate D2E/DX2 ! ! D12 D(12,5,11,7) -176.019 estimate D2E/DX2 ! ! D13 D(12,5,11,33) 4.5101 estimate D2E/DX2 ! ! D14 D(6,5,12,13) -80.8516 estimate D2E/DX2 ! ! D15 D(6,5,12,44) 156.6742 estimate D2E/DX2 ! ! D16 D(6,5,12,45) 39.1842 estimate D2E/DX2 ! ! D17 D(11,5,12,13) 94.2038 estimate D2E/DX2 ! ! D18 D(11,5,12,44) -28.2704 estimate D2E/DX2 ! ! D19 D(11,5,12,45) -145.7605 estimate D2E/DX2 ! ! D20 D(5,6,10,7) -0.1344 estimate D2E/DX2 ! ! D21 D(5,6,10,32) 179.386 estimate D2E/DX2 ! ! D22 D(11,7,10,6) -0.1518 estimate D2E/DX2 ! ! D23 D(11,7,10,32) -179.6636 estimate D2E/DX2 ! ! D24 D(10,7,11,5) 0.3826 estimate D2E/DX2 ! ! D25 D(10,7,11,33) 179.8227 estimate D2E/DX2 ! ! D26 D(18,8,16,1) -0.2986 estimate D2E/DX2 ! ! D27 D(18,8,16,14) -179.9807 estimate D2E/DX2 ! ! D28 D(16,8,18,17) 0.5917 estimate D2E/DX2 ! ! D29 D(16,8,18,20) 179.9549 estimate D2E/DX2 ! ! D30 D(5,12,13,4) 69.1304 estimate D2E/DX2 ! ! D31 D(5,12,13,14) -169.6209 estimate D2E/DX2 ! ! D32 D(5,12,13,26) -48.7841 estimate D2E/DX2 ! ! D33 D(44,12,13,4) -169.6489 estimate D2E/DX2 ! ! D34 D(44,12,13,14) -48.4002 estimate D2E/DX2 ! ! D35 D(44,12,13,26) 72.4366 estimate D2E/DX2 ! ! D36 D(45,12,13,4) -50.3163 estimate D2E/DX2 ! ! D37 D(45,12,13,14) 70.9324 estimate D2E/DX2 ! ! D38 D(45,12,13,26) -168.2308 estimate D2E/DX2 ! ! D39 D(4,13,14,15) -55.0243 estimate D2E/DX2 ! ! D40 D(4,13,14,16) 66.7466 estimate D2E/DX2 ! ! D41 D(4,13,14,35) -175.106 estimate D2E/DX2 ! ! D42 D(12,13,14,15) -176.0352 estimate D2E/DX2 ! ! D43 D(12,13,14,16) -54.2644 estimate D2E/DX2 ! ! D44 D(12,13,14,35) 63.8831 estimate D2E/DX2 ! ! D45 D(26,13,14,15) 62.241 estimate D2E/DX2 ! ! D46 D(26,13,14,16) -175.9881 estimate D2E/DX2 ! ! D47 D(26,13,14,35) -57.8407 estimate D2E/DX2 ! ! D48 D(4,13,26,27) 3.6727 estimate D2E/DX2 ! ! D49 D(4,13,26,31) -176.4521 estimate D2E/DX2 ! ! D50 D(12,13,26,27) 123.5816 estimate D2E/DX2 ! ! D51 D(12,13,26,31) -56.5432 estimate D2E/DX2 ! ! D52 D(14,13,26,27) -115.8936 estimate D2E/DX2 ! ! D53 D(14,13,26,31) 63.9816 estimate D2E/DX2 ! ! D54 D(13,14,15,46) 57.9357 estimate D2E/DX2 ! ! D55 D(13,14,15,47) 178.0963 estimate D2E/DX2 ! ! D56 D(13,14,15,48) -61.6127 estimate D2E/DX2 ! ! D57 D(16,14,15,46) -63.9163 estimate D2E/DX2 ! ! D58 D(16,14,15,47) 56.2443 estimate D2E/DX2 ! ! D59 D(16,14,15,48) 176.5353 estimate D2E/DX2 ! ! D60 D(35,14,15,46) 176.8348 estimate D2E/DX2 ! ! D61 D(35,14,15,47) -63.0047 estimate D2E/DX2 ! ! D62 D(35,14,15,48) 57.2863 estimate D2E/DX2 ! ! D63 D(13,14,16,1) 131.9394 estimate D2E/DX2 ! ! D64 D(13,14,16,8) -48.4065 estimate D2E/DX2 ! ! D65 D(15,14,16,1) -105.5632 estimate D2E/DX2 ! ! D66 D(15,14,16,8) 74.0908 estimate D2E/DX2 ! ! D67 D(35,14,16,1) 14.3471 estimate D2E/DX2 ! ! D68 D(35,14,16,8) -165.9989 estimate D2E/DX2 ! ! D69 D(1,17,18,8) -0.6083 estimate D2E/DX2 ! ! D70 D(1,17,18,20) -179.9188 estimate D2E/DX2 ! ! D71 D(36,17,18,8) 177.7672 estimate D2E/DX2 ! ! D72 D(36,17,18,20) -1.5433 estimate D2E/DX2 ! ! D73 D(8,18,20,21) 165.0181 estimate D2E/DX2 ! ! D74 D(8,18,20,25) -15.0168 estimate D2E/DX2 ! ! D75 D(17,18,20,21) -15.7052 estimate D2E/DX2 ! ! D76 D(17,18,20,25) 164.2599 estimate D2E/DX2 ! ! D77 D(18,20,21,22) 179.3387 estimate D2E/DX2 ! ! D78 D(18,20,21,37) -1.8427 estimate D2E/DX2 ! ! D79 D(25,20,21,22) -0.6267 estimate D2E/DX2 ! ! D80 D(25,20,21,37) 178.1919 estimate D2E/DX2 ! ! D81 D(18,20,25,24) -179.5193 estimate D2E/DX2 ! ! D82 D(18,20,25,40) 0.0422 estimate D2E/DX2 ! ! D83 D(21,20,25,24) 0.4467 estimate D2E/DX2 ! ! D84 D(21,20,25,40) -179.9919 estimate D2E/DX2 ! ! D85 D(20,21,22,23) 0.3528 estimate D2E/DX2 ! ! D86 D(20,21,22,38) 179.7904 estimate D2E/DX2 ! ! D87 D(37,21,22,23) -178.4762 estimate D2E/DX2 ! ! D88 D(37,21,22,38) 0.9614 estimate D2E/DX2 ! ! D89 D(21,22,23,19) 179.9583 estimate D2E/DX2 ! ! D90 D(21,22,23,24) 0.1077 estimate D2E/DX2 ! ! D91 D(38,22,23,19) 0.5158 estimate D2E/DX2 ! ! D92 D(38,22,23,24) -179.3348 estimate D2E/DX2 ! ! D93 D(19,23,24,25) 179.8647 estimate D2E/DX2 ! ! D94 D(19,23,24,39) 0.0018 estimate D2E/DX2 ! ! D95 D(22,23,24,25) -0.285 estimate D2E/DX2 ! ! D96 D(22,23,24,39) 179.8521 estimate D2E/DX2 ! ! D97 D(23,24,25,20) 0.0042 estimate D2E/DX2 ! ! D98 D(23,24,25,40) -179.5524 estimate D2E/DX2 ! ! D99 D(39,24,25,20) 179.8659 estimate D2E/DX2 ! ! D100 D(39,24,25,40) 0.3093 estimate D2E/DX2 ! ! D101 D(13,26,27,28) 179.5973 estimate D2E/DX2 ! ! D102 D(13,26,27,41) -0.9778 estimate D2E/DX2 ! ! D103 D(31,26,27,28) -0.2842 estimate D2E/DX2 ! ! D104 D(31,26,27,41) 179.1407 estimate D2E/DX2 ! ! D105 D(13,26,31,2) 1.867 estimate D2E/DX2 ! ! D106 D(13,26,31,30) -179.6005 estimate D2E/DX2 ! ! D107 D(27,26,31,2) -178.2542 estimate D2E/DX2 ! ! D108 D(27,26,31,30) 0.2783 estimate D2E/DX2 ! ! D109 D(26,27,28,3) -179.8783 estimate D2E/DX2 ! ! D110 D(26,27,28,29) -0.0267 estimate D2E/DX2 ! ! D111 D(41,27,28,3) 0.7029 estimate D2E/DX2 ! ! D112 D(41,27,28,29) -179.4456 estimate D2E/DX2 ! ! D113 D(3,28,29,30) -179.7928 estimate D2E/DX2 ! ! D114 D(3,28,29,42) -0.2827 estimate D2E/DX2 ! ! D115 D(27,28,29,30) 0.3558 estimate D2E/DX2 ! ! D116 D(27,28,29,42) 179.8659 estimate D2E/DX2 ! ! D117 D(28,29,30,31) -0.3592 estimate D2E/DX2 ! ! D118 D(28,29,30,43) 179.3321 estimate D2E/DX2 ! ! D119 D(42,29,30,31) -179.8609 estimate D2E/DX2 ! ! D120 D(42,29,30,43) -0.1696 estimate D2E/DX2 ! ! D121 D(29,30,31,2) 178.5959 estimate D2E/DX2 ! ! D122 D(29,30,31,26) 0.0469 estimate D2E/DX2 ! ! D123 D(43,30,31,2) -1.103 estimate D2E/DX2 ! ! D124 D(43,30,31,26) -179.6521 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=5.00D-06 GrdErr=5.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 270 maximum allowed number of steps= 288. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.905003 8.064238 6.675673 2 9 0 -1.752087 11.004201 3.035856 3 9 0 2.296313 9.258796 -0.100034 4 8 0 1.182298 8.323105 4.443765 5 7 0 1.088874 11.261548 5.002158 6 7 0 2.345385 11.047025 5.440343 7 7 0 2.230184 12.965967 4.247755 8 7 0 -0.469174 7.321272 6.504812 9 7 0 3.560772 4.031875 12.060191 10 6 0 2.985825 12.095759 4.963096 11 6 0 1.043372 12.403341 4.290505 12 6 0 0.041209 10.303145 5.229384 13 6 0 0.060701 9.131445 4.219258 14 6 0 -1.251241 8.299385 4.378404 15 6 0 -1.236366 7.070979 3.468120 16 6 0 -1.416648 7.872524 5.805723 17 6 0 -2.172769 7.350911 8.051038 18 6 0 -0.872587 7.022493 7.785896 19 6 0 2.813049 4.542581 11.337335 20 6 0 0.073906 6.393682 8.712180 21 6 0 -0.174359 6.353321 10.086974 22 6 0 0.717542 5.746438 10.949453 23 6 0 1.888253 5.170115 10.448217 24 6 0 2.150197 5.213589 9.076947 25 6 0 1.249503 5.820102 8.221399 26 6 0 0.169080 9.642185 2.794994 27 6 0 1.207092 9.217003 1.972980 28 6 0 1.289286 9.684024 0.674068 29 6 0 0.369475 10.570379 0.144972 30 6 0 -0.666697 11.007048 0.957913 31 6 0 -0.744668 10.537906 2.253330 32 1 0 4.037243 12.242218 5.144321 33 1 0 0.133764 12.770097 3.844093 34 1 0 1.064421 7.914943 5.314798 35 1 0 -2.087819 8.945207 4.109638 36 1 0 -2.732583 7.191830 8.956063 37 1 0 -1.064056 6.817174 10.490091 38 1 0 0.522158 5.721150 12.011692 39 1 0 3.056753 4.769686 8.691772 40 1 0 1.444446 5.849693 7.159628 41 1 0 1.945717 8.532847 2.358650 42 1 0 0.472459 10.911542 -0.874149 43 1 0 -1.409210 11.707138 0.604465 44 1 0 -0.910991 10.826166 5.183064 45 1 0 0.174140 9.901055 6.231360 46 1 0 -0.369853 6.455000 3.699069 47 1 0 -2.138621 6.477998 3.608782 48 1 0 -1.178043 7.372887 2.423914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818803 0.000000 3 F 8.625014 5.410156 0.000000 4 O 4.664167 4.216764 4.771023 0.000000 5 N 5.382796 3.464626 5.612601 2.992487 0.000000 6 N 6.163573 4.751070 5.822023 3.125009 1.347904 7 N 7.502791 4.601707 5.714084 4.763681 2.185579 8 N 2.552343 5.219529 7.417945 2.824702 4.495693 9 N 9.330554 12.580875 13.296264 9.059897 10.401648 10 C 7.340840 5.230063 5.844576 4.213708 2.072645 11 C 6.332970 3.368431 5.543903 4.085476 1.346184 12 C 3.972986 2.918725 5.880379 2.416576 1.437974 13 C 3.996036 2.862491 4.865230 1.400642 2.491468 14 C 2.840364 3.060933 5.793273 2.434532 3.826175 15 C 3.749575 3.990370 5.477051 2.893033 5.031986 16 C 1.734580 4.194292 7.112369 2.968581 4.290553 17 C 1.713660 6.218967 9.489610 5.021360 5.935239 18 C 2.539398 6.260224 8.788110 4.133278 5.437473 19 C 8.174918 11.467674 12.382371 8.029509 9.394241 20 C 3.976433 7.537360 9.529065 4.813582 6.204075 21 C 4.692614 8.592914 10.877552 6.129141 7.179262 22 C 6.063021 9.816728 11.701296 7.012787 8.119399 23 C 6.751543 10.110971 11.320310 6.818589 8.210001 24 C 6.280714 9.233298 10.030056 5.663241 7.369404 25 C 4.968434 7.923022 9.064584 4.532114 6.324449 26 C 5.196111 2.367274 3.612934 2.342014 2.887894 27 C 6.352442 3.616700 2.342122 2.627631 3.656509 28 C 7.499002 4.070732 1.339461 4.009260 4.610977 29 C 7.723536 3.611985 2.343711 4.918388 4.958579 30 C 6.809033 2.344339 3.599315 4.772158 4.416188 31 C 5.508466 1.358187 4.052408 3.662860 3.382542 32 H 8.245928 6.284477 6.279722 4.899075 3.110435 33 H 6.276708 2.707041 5.706311 4.608120 2.128161 34 H 4.198880 4.761282 5.713484 0.969118 3.361266 35 H 2.833449 2.346312 6.086073 3.345492 4.031551 36 H 2.447653 7.109458 10.562909 6.080042 6.841016 37 H 4.415205 8.577307 11.375603 6.623594 7.382749 38 H 6.760813 10.660603 12.741918 8.029911 8.952695 39 H 7.103609 9.694509 9.900820 5.846874 7.722051 40 H 4.904705 7.334321 8.065380 3.682716 5.836890 41 H 6.510435 4.498884 2.587479 2.230360 3.894628 42 H 8.747240 4.499481 2.580168 5.956852 5.918907 43 H 7.236552 2.554084 4.496843 5.736534 5.077271 44 H 3.719168 2.312929 6.376094 3.345704 2.054688 45 H 3.612815 3.890826 6.708403 2.588784 2.049053 46 H 4.228097 4.800589 5.422444 2.540386 5.189299 47 H 3.536852 4.578664 6.415356 3.889745 5.936377 48 H 4.640885 3.726988 4.690215 3.248680 5.187286 6 7 8 9 10 6 N 0.000000 7 N 2.262272 0.000000 8 N 4.789162 6.651573 0.000000 9 N 9.721722 11.942471 7.610705 0.000000 10 C 1.318245 1.356454 6.091768 10.757581 0.000000 11 C 2.203851 1.314115 5.746162 11.695587 2.078487 12 C 2.430450 3.584108 3.283104 9.918471 3.457620 13 C 3.221844 4.405795 2.963318 9.986808 4.230461 14 C 4.648974 5.823605 2.467781 10.018830 5.719008 15 C 5.703293 6.883000 3.142090 10.299144 6.731290 16 C 4.935975 6.455216 1.300120 8.868126 6.158531 17 C 6.394584 8.085778 2.300854 7.743565 7.658986 18 C 5.661609 7.580931 1.375931 6.846026 6.970909 19 C 8.792100 11.025212 6.468956 1.158633 9.884901 20 C 6.125205 8.232591 2.455164 5.380106 7.419473 21 C 7.069027 9.143598 3.722329 4.820156 8.319644 22 C 7.816418 9.966064 4.862431 3.501060 9.016399 23 C 7.734717 9.966843 5.073005 2.586768 8.902570 24 C 6.876915 9.133830 4.233121 3.505127 8.061409 25 C 6.021292 8.234984 2.855527 4.824525 7.281155 26 C 3.702398 4.172073 4.422302 11.350023 4.319114 27 C 4.082560 4.502893 5.190488 11.583488 4.515741 28 C 5.068579 4.942436 6.532408 12.913181 5.204851 29 C 5.672069 5.102343 7.190799 13.960976 5.690904 30 C 5.400594 4.801286 6.662736 13.776252 5.528806 31 C 4.468185 4.327003 5.338327 12.531551 4.866859 32 H 2.092486 2.143153 6.809878 10.745511 1.076927 33 H 3.226183 2.143895 6.093657 12.474180 3.137061 34 H 3.386232 5.292488 2.029900 8.173758 4.614619 35 H 5.083474 5.901757 3.315725 10.920563 6.032929 36 H 7.280699 8.951976 3.338923 7.695924 8.525989 37 H 7.417269 9.360899 4.060843 5.622467 8.649432 38 H 8.652845 10.755624 5.819696 3.476949 9.817739 39 H 7.105126 9.360103 4.870888 3.484917 8.220669 40 H 5.547963 7.729020 2.501254 5.639044 6.798084 41 H 3.997206 4.827234 4.948765 10.816055 4.534237 42 H 6.587793 5.791732 8.259890 14.972129 6.464736 43 H 6.157796 5.301264 7.411719 14.657559 6.202018 44 H 3.273982 3.914145 3.771804 10.651475 4.104318 45 H 2.579391 4.189951 2.672809 8.938222 3.785603 46 H 5.611706 7.032350 2.938109 9.551424 6.684048 47 H 6.658598 7.847833 3.447485 10.482982 7.723558 48 H 5.917151 6.798893 4.142329 11.246180 6.789018 11 12 13 14 15 11 C 0.000000 12 C 2.509312 0.000000 13 C 3.417019 1.547131 0.000000 14 C 4.702705 2.531728 1.561680 0.000000 15 C 5.857270 3.896299 2.547962 1.528993 0.000000 16 C 5.373629 2.892306 2.506853 1.498936 2.477774 17 C 7.071932 4.645333 4.779250 3.903467 4.685974 18 C 6.696431 4.258339 4.247306 3.658529 4.333345 19 C 10.704257 8.841621 8.905061 8.891499 9.204081 20 C 7.523767 5.235918 5.261356 4.916232 5.447542 21 C 8.466680 6.264484 6.496408 6.126550 6.741819 22 C 9.421365 7.344399 7.562092 7.319312 7.844903 23 C 9.536813 7.549555 7.604736 7.516075 7.880246 24 C 8.707906 6.719758 6.581241 6.570253 6.810114 25 C 7.670297 5.523568 5.328731 5.212406 5.507985 26 C 3.259589 2.525762 1.516947 2.515474 3.006572 27 C 3.943409 3.625349 2.523350 3.559703 3.579295 28 C 4.531421 4.763603 3.792511 4.700384 4.584065 29 C 4.582503 5.102001 4.331937 5.070116 5.086043 30 C 3.997517 4.386579 3.831888 4.401464 4.703010 31 C 3.290443 3.087007 2.547867 3.127864 3.706355 32 H 3.117407 4.442469 5.132790 6.640830 7.573791 33 H 1.077581 2.830804 3.658671 4.710732 5.873547 34 H 4.603839 2.599571 1.920297 2.527236 3.068569 35 H 4.668593 2.762352 2.159361 1.090497 2.156212 36 H 7.948906 5.591274 5.831112 4.937207 5.689533 37 H 8.607054 6.406921 6.778221 6.291638 7.028669 38 H 10.224484 8.199128 8.518514 8.249808 8.826498 39 H 9.038669 7.190327 6.928539 7.044340 7.142364 40 H 7.165405 5.052539 4.618487 4.582895 4.722872 41 H 4.418938 3.873270 2.715413 3.788727 3.673368 42 H 5.406020 6.148922 5.411200 6.114231 6.043617 43 H 4.481824 5.046265 4.675635 5.087273 5.452006 44 H 2.665272 1.087374 2.178345 2.673550 4.141054 45 H 3.283888 1.087797 2.157249 2.833814 4.199328 46 H 6.142456 4.161617 2.760314 2.154088 1.087939 47 H 6.760142 4.691456 3.500068 2.167305 1.088796 48 H 5.807264 4.235994 2.801834 2.164206 1.088539 16 17 18 19 20 16 C 0.000000 17 C 2.425951 0.000000 18 C 2.222530 1.366979 0.000000 19 C 7.718652 6.598852 5.687407 0.000000 20 C 3.585557 2.530009 1.466034 4.221483 0.000000 21 C 4.709604 3.022228 2.496052 3.710362 1.397613 22 C 5.960954 4.396481 3.763631 2.447626 2.416316 23 C 6.306991 5.195598 4.259283 1.428138 2.793348 24 C 5.522067 4.930382 3.751822 2.449281 2.415918 25 C 4.142015 3.752911 2.477635 3.712922 1.397100 26 C 3.835456 6.193561 5.732099 10.294082 6.750920 27 C 4.835448 7.200594 6.552170 10.588695 7.394056 28 C 6.077622 8.476375 7.895286 11.935726 8.770105 29 C 6.520181 8.906956 8.515511 12.945053 9.535681 30 C 5.821420 8.120838 7.908250 12.713393 9.053193 31 C 4.491694 6.768296 6.556202 11.450782 7.717603 32 H 7.019730 8.422478 7.637400 9.956731 7.914735 33 H 5.498908 7.237821 7.041698 11.446365 8.022501 34 H 2.529528 4.276043 3.264168 7.120497 3.851955 35 H 2.116087 4.252485 4.323019 9.779633 5.689176 36 H 3.481332 1.075997 2.203985 6.591131 2.927951 37 H 4.814705 2.731867 2.718729 4.574225 2.152968 38 H 6.848462 5.060191 4.636395 2.663074 3.397059 39 H 6.161834 5.866955 4.619033 2.666453 3.396344 40 H 3.756430 4.016530 2.671388 4.586377 2.141196 41 H 4.860436 7.124758 6.299127 9.863634 6.960391 42 H 7.577931 9.966659 9.588025 13.970053 10.605075 43 H 6.461997 8.660900 8.591089 13.577660 9.806502 44 H 3.060620 4.679183 4.609136 9.551281 5.750791 45 H 2.612798 3.914389 3.434871 7.857994 4.297229 46 H 2.746479 4.795080 4.156554 8.493016 5.033087 47 H 2.700462 4.527337 4.398590 9.380587 5.563008 48 H 3.426836 5.714410 5.382093 10.168015 6.486024 21 22 23 24 25 21 C 0.000000 22 C 1.381182 0.000000 23 C 2.405170 1.397838 0.000000 24 C 2.778975 2.417169 1.396741 0.000000 25 C 2.406673 2.780411 2.406076 1.382415 0.000000 26 C 8.006719 9.053886 9.029219 7.937268 6.724694 27 C 8.714699 9.636470 9.416524 8.208722 7.112206 28 C 10.091513 11.018848 10.782770 9.556900 8.479014 29 C 10.813082 11.837583 11.731428 10.566284 9.411071 30 C 10.258622 11.376335 11.430810 10.364255 9.128771 31 C 8.899550 10.035875 10.144044 9.126354 7.864620 32 H 8.766215 9.322828 9.097478 8.272129 7.647449 33 H 8.957875 10.007933 10.220196 9.410078 8.289036 34 H 5.171741 6.047485 5.879181 4.757099 3.587610 35 H 6.790269 8.055138 8.380815 7.520632 6.149031 36 H 2.920029 4.238647 5.259846 5.269686 4.275322 37 H 1.081306 2.128751 3.380930 3.860037 3.390232 38 H 2.142269 1.080355 2.148094 3.394239 3.860718 39 H 3.859349 3.394566 2.147285 1.080395 2.142610 40 H 3.382828 3.860288 3.387272 2.139819 1.079924 41 H 8.304941 9.114515 8.760843 7.496319 6.497348 42 H 11.888733 12.904880 12.773583 11.589037 10.452538 43 H 10.959297 12.127316 12.268064 11.252489 9.987173 44 H 6.678121 7.855380 8.218790 7.485601 6.241786 45 H 5.251060 6.310034 6.565201 5.828765 4.665923 46 H 6.391705 7.365633 7.231941 6.067399 4.845294 47 H 6.770586 7.910645 8.043889 7.063534 5.760942 48 H 7.795472 8.883884 8.868135 7.746134 6.474176 26 27 28 29 30 26 C 0.000000 27 C 1.390667 0.000000 28 C 2.398945 1.382764 0.000000 29 C 2.815017 2.423807 1.382613 0.000000 30 C 2.436440 2.783111 2.378409 1.387518 0.000000 31 C 1.389479 2.373341 2.712960 2.384857 1.379956 32 H 5.219406 5.217191 5.837704 6.421920 6.417064 33 H 3.299347 4.156630 4.572542 4.310199 3.475502 34 H 3.183459 3.589354 4.971578 5.853323 5.616078 35 H 2.703268 3.936448 4.873790 4.939439 4.025437 36 H 7.237587 8.269572 9.538234 9.933412 9.099131 37 H 8.289501 9.135561 10.493396 11.097885 10.419950 38 H 10.022310 10.652036 12.034724 12.820194 12.310163 39 H 8.176301 8.266924 9.568607 10.673204 10.610435 40 H 5.921113 6.188411 7.535825 8.523253 8.337656 41 H 2.139501 1.078136 2.143345 3.396534 3.861145 42 H 3.894344 3.393714 2.137986 1.079632 2.159456 43 H 3.399036 3.862466 3.373383 2.160341 1.079989 44 H 2.875977 4.168971 5.145557 5.204555 4.236071 45 H 3.446107 4.434943 5.672226 6.126195 5.453391 46 H 3.356479 3.618674 4.725460 5.487673 5.321954 47 H 3.999977 4.622964 5.535494 5.919131 5.450317 48 H 2.664987 3.048438 3.806708 4.220467 3.951931 31 32 33 34 35 31 C 0.000000 32 H 5.842019 0.000000 33 H 2.878341 4.148059 0.000000 34 H 4.418747 5.252813 5.157675 0.000000 35 H 2.790452 7.032584 4.431222 3.528523 0.000000 36 H 7.750784 9.266409 8.091060 5.310268 5.194024 37 H 9.043787 9.166876 9.002297 5.702558 6.803440 38 H 10.955894 10.101531 10.795748 7.067897 8.924628 39 H 9.443342 8.329736 9.800532 5.026528 8.055901 40 H 7.130450 7.186685 7.784770 2.795188 5.600138 41 H 3.357011 5.088603 4.841901 3.145997 4.416493 42 H 3.376704 7.120419 5.082396 6.901673 5.937982 43 H 2.127786 7.110587 3.742438 6.533516 4.513869 44 H 2.948576 5.147011 2.581322 3.520629 2.464787 45 H 4.132131 4.646102 3.732570 2.361637 3.245275 46 H 4.347501 7.416410 6.336806 2.607519 3.053048 47 H 4.501467 8.586350 6.693998 3.903176 2.518046 48 H 3.199103 7.636112 5.733029 3.698605 2.478215 36 37 38 39 40 36 H 0.000000 37 H 2.297301 0.000000 38 H 4.700331 2.456138 0.000000 39 H 6.281166 4.940367 4.283845 0.000000 40 H 4.740895 4.280255 4.940614 2.472532 0.000000 41 H 8.198212 8.838699 10.154476 7.450115 5.522678 42 H 10.988249 12.176645 13.891995 11.657951 9.545085 43 H 9.585850 11.034332 13.026399 11.553251 9.242466 44 H 5.546361 6.652818 8.645534 8.045805 5.849801 45 H 4.817981 5.401874 7.141776 6.379187 4.346135 46 H 5.810456 6.836013 8.392492 6.285618 3.953928 47 H 5.427316 6.972958 8.846551 7.466393 5.083468 48 H 6.717019 8.086101 9.876457 7.999762 5.623571 41 42 43 44 45 41 H 0.000000 42 H 4.275473 0.000000 43 H 4.940529 2.521894 0.000000 44 H 4.625733 6.213779 4.689126 0.000000 45 H 4.473071 7.183198 6.118078 1.769820 0.000000 46 H 3.387630 6.440852 6.183995 4.647813 4.310884 47 H 4.739942 6.824274 6.074691 4.784559 4.893271 48 H 3.332813 5.111111 4.706332 4.428246 4.766202 46 47 48 46 H 0.000000 47 H 1.771220 0.000000 48 H 1.766836 1.768459 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2395154 0.0704340 0.0655754 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.3114276250 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.2716250429 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals 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 = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54780345 A.U. after 14 cycles NFock= 14 Conv=0.37D-08 -V/T= 2.0076 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.31710 -24.91901 -24.90092 -19.32250 -14.56781 Alpha occ. eigenvalues -- -14.50890 -14.49947 -14.48420 -14.46689 -10.40686 Alpha occ. eigenvalues -- -10.40159 -10.40135 -10.39898 -10.37279 -10.37079 Alpha occ. eigenvalues -- -10.36281 -10.36241 -10.36220 -10.35296 -10.35078 Alpha occ. eigenvalues -- -10.34791 -10.34779 -10.34243 -10.34208 -10.34077 Alpha occ. eigenvalues -- -10.33681 -10.33439 -10.33274 -10.33106 -10.32603 Alpha occ. eigenvalues -- -10.31002 -8.10477 -6.04148 -6.03802 -6.03541 Alpha occ. eigenvalues -- -1.27552 -1.26346 -1.11167 -1.07640 -1.02339 Alpha occ. eigenvalues -- -0.94033 -0.93387 -0.91296 -0.91092 -0.87377 Alpha occ. eigenvalues -- -0.85867 -0.84943 -0.83156 -0.80769 -0.79846 Alpha occ. eigenvalues -- -0.78614 -0.76867 -0.76316 -0.70196 -0.68978 Alpha occ. eigenvalues -- -0.67537 -0.66092 -0.65626 -0.64628 -0.63190 Alpha occ. eigenvalues -- -0.62161 -0.61611 -0.58883 -0.58737 -0.57041 Alpha occ. eigenvalues -- -0.56205 -0.56011 -0.54855 -0.54202 -0.52444 Alpha occ. eigenvalues -- -0.51419 -0.50838 -0.50257 -0.49585 -0.48932 Alpha occ. eigenvalues -- -0.48503 -0.48390 -0.47364 -0.46712 -0.46566 Alpha occ. eigenvalues -- -0.46065 -0.45924 -0.45235 -0.44803 -0.44603 Alpha occ. eigenvalues -- -0.43257 -0.43099 -0.42735 -0.42370 -0.40650 Alpha occ. eigenvalues -- -0.40620 -0.40001 -0.39908 -0.39036 -0.38682 Alpha occ. eigenvalues -- -0.38083 -0.37949 -0.37223 -0.36775 -0.36348 Alpha occ. eigenvalues -- -0.35094 -0.34551 -0.32541 -0.32227 -0.30883 Alpha occ. eigenvalues -- -0.30764 -0.29951 -0.29299 -0.29232 -0.28473 Alpha occ. eigenvalues -- -0.27137 -0.26128 -0.25277 Alpha virt. eigenvalues -- -0.06389 -0.03458 -0.01826 -0.01428 0.00217 Alpha virt. eigenvalues -- 0.00851 0.02083 0.03659 0.04538 0.06888 Alpha virt. eigenvalues -- 0.08034 0.08953 0.10051 0.10869 0.11004 Alpha virt. eigenvalues -- 0.12083 0.12723 0.13353 0.13806 0.14563 Alpha virt. eigenvalues -- 0.15171 0.15515 0.16229 0.16269 0.16945 Alpha virt. eigenvalues -- 0.17318 0.17921 0.18086 0.18453 0.18644 Alpha virt. eigenvalues -- 0.18861 0.19516 0.19950 0.20900 0.21725 Alpha virt. eigenvalues -- 0.22728 0.23238 0.23833 0.24166 0.25189 Alpha virt. eigenvalues -- 0.26043 0.26453 0.27514 0.27770 0.28504 Alpha virt. eigenvalues -- 0.29198 0.29779 0.31034 0.31893 0.32392 Alpha virt. eigenvalues -- 0.33072 0.33846 0.34493 0.35042 0.36384 Alpha virt. eigenvalues -- 0.37364 0.38686 0.39173 0.40745 0.41208 Alpha virt. eigenvalues -- 0.43911 0.44548 0.44689 0.46302 0.48054 Alpha virt. eigenvalues -- 0.49281 0.49843 0.50239 0.51072 0.51701 Alpha virt. eigenvalues -- 0.52157 0.52796 0.53119 0.53737 0.54091 Alpha virt. eigenvalues -- 0.54620 0.54855 0.55897 0.56073 0.56382 Alpha virt. eigenvalues -- 0.56902 0.57610 0.58012 0.58274 0.58630 Alpha virt. eigenvalues -- 0.59016 0.59197 0.59830 0.60132 0.60667 Alpha virt. eigenvalues -- 0.60836 0.61089 0.62435 0.62593 0.62844 Alpha virt. eigenvalues -- 0.63670 0.63800 0.65397 0.65887 0.66481 Alpha virt. eigenvalues -- 0.67071 0.67632 0.67975 0.68594 0.69474 Alpha virt. eigenvalues -- 0.69859 0.70735 0.70943 0.71871 0.73177 Alpha virt. eigenvalues -- 0.73561 0.73805 0.74917 0.75576 0.76893 Alpha virt. eigenvalues -- 0.77055 0.77918 0.78654 0.78816 0.79245 Alpha virt. eigenvalues -- 0.79856 0.80116 0.80276 0.80923 0.81489 Alpha virt. eigenvalues -- 0.82101 0.82399 0.82599 0.83175 0.83828 Alpha virt. eigenvalues -- 0.84725 0.84937 0.85199 0.85586 0.86528 Alpha virt. eigenvalues -- 0.86755 0.87656 0.87928 0.88340 0.88985 Alpha virt. eigenvalues -- 0.89193 0.89364 0.90237 0.90611 0.92029 Alpha virt. eigenvalues -- 0.92822 0.93550 0.93863 0.94201 0.95725 Alpha virt. eigenvalues -- 0.95989 0.96307 0.96499 0.98361 0.99013 Alpha virt. eigenvalues -- 1.00253 1.00646 1.01867 1.02253 1.03172 Alpha virt. eigenvalues -- 1.04412 1.04842 1.06037 1.07729 1.10013 Alpha virt. eigenvalues -- 1.11003 1.11546 1.12603 1.13350 1.13917 Alpha virt. eigenvalues -- 1.14567 1.14771 1.16783 1.17973 1.18498 Alpha virt. eigenvalues -- 1.19719 1.20036 1.20556 1.21239 1.21844 Alpha virt. eigenvalues -- 1.23502 1.23801 1.25375 1.26216 1.27192 Alpha virt. eigenvalues -- 1.27924 1.29694 1.30987 1.31171 1.32463 Alpha virt. eigenvalues -- 1.33022 1.33958 1.35041 1.35469 1.36354 Alpha virt. eigenvalues -- 1.36812 1.37189 1.37384 1.37670 1.38174 Alpha virt. eigenvalues -- 1.38678 1.39182 1.40354 1.40962 1.41535 Alpha virt. eigenvalues -- 1.43792 1.43951 1.44617 1.46769 1.46973 Alpha virt. eigenvalues -- 1.47821 1.48698 1.49246 1.49975 1.51056 Alpha virt. eigenvalues -- 1.52509 1.52647 1.52872 1.54737 1.55679 Alpha virt. eigenvalues -- 1.57598 1.58541 1.59174 1.60691 1.63251 Alpha virt. eigenvalues -- 1.63946 1.65825 1.66938 1.67978 1.69599 Alpha virt. eigenvalues -- 1.70258 1.74127 1.74912 1.75212 1.75877 Alpha virt. eigenvalues -- 1.76640 1.77056 1.77364 1.79246 1.79559 Alpha virt. eigenvalues -- 1.80141 1.80982 1.81833 1.82292 1.83251 Alpha virt. eigenvalues -- 1.83565 1.84870 1.85518 1.85957 1.86732 Alpha virt. eigenvalues -- 1.87437 1.87986 1.88773 1.90403 1.91019 Alpha virt. eigenvalues -- 1.91917 1.92534 1.92925 1.93227 1.93618 Alpha virt. eigenvalues -- 1.93932 1.94529 1.95029 1.95697 1.96548 Alpha virt. eigenvalues -- 1.96800 1.97244 1.97715 1.98276 1.99161 Alpha virt. eigenvalues -- 2.00341 2.01466 2.01857 2.03072 2.04137 Alpha virt. eigenvalues -- 2.05425 2.06299 2.06477 2.07156 2.08305 Alpha virt. eigenvalues -- 2.08800 2.09915 2.10455 2.10906 2.11554 Alpha virt. eigenvalues -- 2.13011 2.13129 2.14640 2.16209 2.16663 Alpha virt. eigenvalues -- 2.17878 2.18455 2.20433 2.22284 2.22835 Alpha virt. eigenvalues -- 2.24029 2.24476 2.25029 2.25659 2.26837 Alpha virt. eigenvalues -- 2.27130 2.27870 2.28421 2.29130 2.29509 Alpha virt. eigenvalues -- 2.30149 2.31763 2.32421 2.32842 2.33766 Alpha virt. eigenvalues -- 2.34489 2.35011 2.36100 2.36771 2.37641 Alpha virt. eigenvalues -- 2.39174 2.39626 2.39836 2.40570 2.40902 Alpha virt. eigenvalues -- 2.41531 2.43443 2.43656 2.43963 2.45617 Alpha virt. eigenvalues -- 2.46885 2.48083 2.48229 2.49102 2.50069 Alpha virt. eigenvalues -- 2.50654 2.52130 2.52640 2.52899 2.53994 Alpha virt. eigenvalues -- 2.54657 2.55826 2.57133 2.57870 2.58305 Alpha virt. eigenvalues -- 2.58850 2.59275 2.62149 2.62433 2.63094 Alpha virt. eigenvalues -- 2.63445 2.63997 2.64383 2.65192 2.65550 Alpha virt. eigenvalues -- 2.66305 2.68322 2.68761 2.69304 2.70570 Alpha virt. eigenvalues -- 2.71617 2.72605 2.73808 2.75122 2.75872 Alpha virt. eigenvalues -- 2.76668 2.77223 2.79839 2.81658 2.82095 Alpha virt. eigenvalues -- 2.82710 2.83390 2.84325 2.85714 2.87889 Alpha virt. eigenvalues -- 2.89434 2.90421 2.91442 2.93188 2.95833 Alpha virt. eigenvalues -- 2.96803 2.97373 3.01476 3.02627 3.04932 Alpha virt. eigenvalues -- 3.05366 3.05739 3.07614 3.09122 3.12258 Alpha virt. eigenvalues -- 3.15383 3.16713 3.18413 3.19134 3.21280 Alpha virt. eigenvalues -- 3.22870 3.24790 3.26344 3.29100 3.32656 Alpha virt. eigenvalues -- 3.35370 3.35951 3.37821 3.38852 3.44676 Alpha virt. eigenvalues -- 3.45910 3.47457 3.48021 3.49787 3.50757 Alpha virt. eigenvalues -- 3.51650 3.57211 3.58915 3.78380 3.79447 Alpha virt. eigenvalues -- 3.82683 3.93558 4.04585 4.05264 4.07042 Alpha virt. eigenvalues -- 4.09200 4.10495 4.12079 4.12889 4.13551 Alpha virt. eigenvalues -- 4.17881 4.19239 4.24856 4.25698 4.29888 Alpha virt. eigenvalues -- 4.32730 4.36663 4.40090 4.40678 4.42275 Alpha virt. eigenvalues -- 4.44994 4.47041 4.51677 4.61765 4.62945 Alpha virt. eigenvalues -- 4.68222 4.76522 4.83852 4.89431 5.32390 Alpha virt. eigenvalues -- 5.81907 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.306101 -0.000074 0.000000 -0.000383 -0.000027 -0.000000 2 F -0.000074 9.126884 0.000000 0.000021 -0.001249 -0.000005 3 F 0.000000 0.000000 9.090834 0.000000 -0.000000 0.000000 4 O -0.000383 0.000021 0.000000 8.216199 -0.002809 0.003964 5 N -0.000027 -0.001249 -0.000000 -0.002809 6.738890 0.282900 6 N -0.000000 -0.000005 0.000000 0.003964 0.282900 6.782334 7 N -0.000000 0.000024 0.000000 0.000000 -0.078149 -0.064911 8 N -0.084450 -0.000000 0.000000 -0.013910 0.000078 -0.000016 9 N -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 10 C -0.000000 -0.000002 -0.000000 0.000182 -0.112274 0.468773 11 C -0.000000 -0.000876 -0.000000 -0.000000 0.369905 -0.105598 12 C 0.001389 -0.002394 0.000000 -0.054017 0.262800 -0.053665 13 C 0.000857 0.000542 -0.000033 0.226066 -0.051659 -0.001501 14 C -0.058526 -0.007589 0.000000 -0.048782 0.003650 0.000086 15 C 0.001128 0.000034 -0.000000 -0.006635 -0.000096 0.000000 16 C 0.313640 0.000176 -0.000000 -0.010080 0.000203 -0.000016 17 C 0.314319 -0.000000 0.000000 -0.000035 -0.000000 0.000000 18 C -0.080010 0.000000 0.000000 0.000425 -0.000001 -0.000002 19 C -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 20 C 0.003669 -0.000000 -0.000000 0.000075 -0.000000 -0.000000 21 C 0.000258 -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 0.000071 -0.000000 -0.000000 -0.000095 0.000000 0.000000 26 C -0.000217 -0.060759 0.003646 -0.052737 -0.004899 -0.000531 27 C 0.000003 0.003007 -0.038937 -0.009473 0.000700 0.000234 28 C -0.000000 -0.000064 0.288126 0.000824 -0.000026 -0.000009 29 C 0.000000 0.002971 -0.043927 -0.000008 0.000026 0.000001 30 C -0.000001 -0.044695 0.003368 -0.000061 0.000006 0.000004 31 C -0.000035 0.266369 0.000137 0.003243 -0.001520 0.000055 32 H 0.000000 -0.000000 -0.000000 0.000002 0.005788 -0.050674 33 H -0.000000 0.006121 -0.000000 -0.000002 -0.048715 0.003374 34 H 0.000926 0.000002 -0.000000 0.286142 -0.000319 0.001107 35 H -0.002053 0.014061 -0.000000 0.003660 0.000050 -0.000003 36 H -0.029947 0.000000 0.000000 0.000000 0.000000 0.000000 37 H -0.000046 -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 0.000073 0.000000 -0.000001 41 H 0.000001 -0.000016 -0.000986 0.015272 -0.000072 0.000063 42 H -0.000000 -0.000020 -0.001077 0.000000 0.000000 0.000000 43 H 0.000000 -0.000270 -0.000019 0.000000 0.000000 0.000000 44 H 0.000845 0.009944 -0.000000 0.003646 -0.034066 0.003608 45 H -0.000702 0.000189 -0.000000 -0.004046 -0.031105 0.003238 46 H 0.000116 -0.000004 0.000000 0.013046 -0.000002 -0.000000 47 H 0.002515 -0.000001 -0.000000 0.000257 0.000001 0.000000 48 H -0.000252 0.000004 -0.000001 -0.000111 -0.000000 -0.000000 7 8 9 10 11 12 1 S -0.000000 -0.084450 -0.000000 -0.000000 -0.000000 0.001389 2 F 0.000024 -0.000000 0.000000 -0.000002 -0.000876 -0.002394 3 F 0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 4 O 0.000000 -0.013910 -0.000000 0.000182 -0.000000 -0.054017 5 N -0.078149 0.000078 0.000000 -0.112274 0.369905 0.262800 6 N -0.064911 -0.000016 -0.000000 0.468773 -0.105598 -0.053665 7 N 6.731300 0.000000 0.000000 0.456831 0.512353 0.006159 8 N 0.000000 6.949928 -0.000000 -0.000000 -0.000001 -0.008042 9 N 0.000000 -0.000000 6.690561 -0.000000 -0.000000 0.000000 10 C 0.456831 -0.000000 -0.000000 4.682634 -0.123101 0.008704 11 C 0.512353 -0.000001 -0.000000 -0.123101 4.700753 -0.036047 12 C 0.006159 -0.008042 0.000000 0.008704 -0.036047 5.007913 13 C -0.000017 -0.000777 -0.000000 0.000405 -0.004936 0.329147 14 C -0.000000 -0.063644 0.000000 0.000009 0.000072 -0.066396 15 C 0.000000 -0.005830 -0.000000 -0.000000 -0.000000 0.005450 16 C -0.000000 0.413353 0.000000 0.000000 -0.000010 -0.008712 17 C 0.000000 -0.104852 -0.000000 0.000000 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-0.000056 -0.000028 35 H 0.000005 0.001663 0.000069 0.005085 -0.003299 -0.003457 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 -0.000019 0.000105 0.000004 0.000000 42 H -0.005651 0.000000 0.000000 -0.000000 -0.000000 0.000000 43 H 0.552838 -0.000000 -0.000000 0.000000 -0.000000 -0.000001 44 H -0.000000 0.558414 -0.021281 -0.000017 -0.000007 -0.000009 45 H -0.000000 -0.021281 0.546206 -0.000009 0.000001 -0.000002 46 H 0.000000 -0.000017 -0.000009 0.556066 -0.026925 -0.025533 47 H -0.000000 -0.000007 0.000001 -0.026925 0.575238 -0.026548 48 H -0.000001 -0.000009 -0.000002 -0.025533 -0.026548 0.562083 Mulliken charges: 1 1 S 0.310814 2 F -0.312332 3 F -0.301132 4 O -0.569910 5 N -0.298011 6 N -0.272808 7 N -0.491012 8 N -0.510366 9 N -0.486502 10 C 0.208601 11 C 0.287655 12 C -0.053644 13 C 0.223541 14 C -0.141422 15 C -0.317800 16 C 0.061281 17 C -0.362479 18 C 0.260620 19 C 0.250324 20 C 0.069476 21 C -0.126927 22 C -0.089081 23 C 0.054385 24 C -0.084062 25 C -0.117420 26 C -0.015660 27 C -0.148263 28 C 0.351077 29 C -0.150778 30 C -0.147231 31 C 0.309497 32 H 0.132340 33 H 0.147563 34 H 0.338309 35 H 0.137863 36 H 0.170634 37 H 0.121761 38 H 0.141308 39 H 0.142992 40 H 0.139216 41 H 0.158841 42 H 0.138878 43 H 0.139369 44 H 0.146637 45 H 0.156239 46 H 0.138591 47 H 0.125803 48 H 0.133226 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.310814 2 F -0.312332 3 F -0.301132 4 O -0.231601 5 N -0.298011 6 N -0.272808 7 N -0.491012 8 N -0.510366 9 N -0.486502 10 C 0.340941 11 C 0.435218 12 C 0.249232 13 C 0.223541 14 C -0.003559 15 C 0.079821 16 C 0.061281 17 C -0.191845 18 C 0.260620 19 C 0.250324 20 C 0.069476 21 C -0.005166 22 C 0.052227 23 C 0.054385 24 C 0.058930 25 C 0.021796 26 C -0.015660 27 C 0.010578 28 C 0.351077 29 C -0.011901 30 C -0.007863 31 C 0.309497 Electronic spatial extent (au): = 100055.2176 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -8.9427 Y= 0.2913 Z= -2.0001 Tot= 9.1683 Quadrupole moment (field-independent basis, Debye-Ang): XX= -192.7515 YY= -201.5390 ZZ= -217.3341 XY= -72.6515 XZ= -69.1884 YZ= 2.2681 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 11.1234 YY= 2.3359 ZZ= -13.4593 XY= -72.6515 XZ= -69.1884 YZ= 2.2681 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -245.6915 YYY= -5189.7585 ZZZ= -3703.6275 XYY= -771.0752 XXY= -1599.9129 XXZ= -1151.6942 XZZ= -801.7990 YZZ= -1443.8857 YYZ= -1107.4813 XYZ= -421.9179 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3561.1348 YYYY= -95588.5299 ZZZZ= -56323.5404 XXXY= -1728.8743 XXXZ= -2253.4126 YYYX= -9281.7156 YYYZ= -25956.4775 ZZZX= -10142.1040 ZZZY= -22430.5644 XXYY= -15255.0407 XXZZ= -10177.4838 YYZZ= -20670.9914 XXYZ= -8009.2032 YYXZ= -3789.1352 ZZXY= -4244.0487 N-N= 3.133271625043D+03 E-N=-1.047011307231D+04 KE= 1.783989534223D+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 0.000333035 -0.000248661 0.000242716 2 9 0.000522725 -0.000233525 -0.000302347 3 9 0.001098367 -0.000431539 -0.000702890 4 8 0.001401191 0.000205851 0.000267225 5 7 0.000009218 0.001102964 -0.000826630 6 7 -0.000027007 0.000747953 -0.000587058 7 7 0.001305485 0.000140676 0.000198055 8 7 0.000741032 0.000004055 -0.000382899 9 7 0.000364790 -0.000217543 0.000327027 10 6 0.001495459 0.000241193 0.000280542 11 6 -0.001984281 -0.001741698 0.000549102 12 6 -0.001222681 -0.000624356 0.000192057 13 6 -0.000966378 0.000197881 -0.000408654 14 6 -0.000019750 0.000229431 0.000030737 15 6 0.000121354 0.000094719 -0.000082988 16 6 -0.000632112 0.000200200 0.000272014 17 6 -0.000066764 -0.000037149 -0.000016188 18 6 -0.000156801 0.000182350 -0.000108594 19 6 -0.000554330 0.000353144 -0.000562314 20 6 -0.000077917 -0.000005374 -0.000076816 21 6 -0.000410676 0.000253853 0.000348874 22 6 -0.000040578 -0.000059927 0.000708636 23 6 -0.000218365 0.000143550 -0.000172321 24 6 0.000730534 -0.000324864 -0.000287403 25 6 0.000156206 -0.000046065 -0.000197058 26 6 -0.000043774 0.000040087 0.000252877 27 6 0.000284522 0.000068247 -0.000141445 28 6 -0.001323987 0.000437955 0.000927862 29 6 0.000266601 -0.000022121 -0.000245109 30 6 -0.000124931 0.000149847 -0.000008447 31 6 -0.000436118 0.000183881 0.000239430 32 1 0.000167612 0.000038174 0.000029289 33 1 -0.000002246 -0.000051254 0.000142339 34 1 -0.000598464 -0.000664026 0.000426566 35 1 0.000152062 -0.000203539 0.000064113 36 1 -0.000146688 0.000106883 0.000036755 37 1 0.000111011 -0.000167038 0.000046630 38 1 -0.000226806 0.000110504 -0.000070534 39 1 -0.000072780 0.000036662 -0.000196247 40 1 0.000175091 -0.000113953 0.000064043 41 1 -0.000045503 -0.000119645 -0.000228556 42 1 -0.000162334 0.000069935 -0.000019472 43 1 0.000080717 -0.000033601 -0.000106296 44 1 0.000282668 -0.000080656 0.000142612 45 1 -0.000201296 0.000124962 -0.000068689 46 1 -0.000030248 -0.000179419 0.000033726 47 1 0.000090910 0.000172080 0.000027755 48 1 -0.000097774 -0.000031085 -0.000052030 ------------------------------------------------------------------- Cartesian Forces: Max 0.001984281 RMS 0.000465465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002038183 RMS 0.000298575 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=-1.29643964D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02733807 RMS(Int)= 0.00010737 Iteration 2 RMS(Cart)= 0.00023755 RMS(Int)= 0.00000117 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000117 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27788 -0.00017 0.00000 -0.00054 -0.00054 3.27734 R2 3.23835 -0.00031 0.00000 -0.00095 -0.00095 3.23740 R3 2.56660 -0.00064 0.00000 -0.00120 -0.00120 2.56540 R4 2.53121 0.00137 0.00000 0.00239 0.00239 2.53360 R5 2.64683 0.00102 0.00000 0.00224 0.00224 2.64907 R6 1.83137 0.00074 0.00000 0.00137 0.00137 1.83274 R7 2.54717 0.00079 0.00000 0.00128 0.00128 2.54845 R8 2.54392 -0.00138 0.00000 -0.00257 -0.00257 2.54135 R9 2.71738 0.00106 0.00000 0.00265 0.00265 2.72003 R10 2.49112 0.00016 0.00000 0.00029 0.00029 2.49141 R11 2.56333 -0.00002 0.00000 0.00010 0.00010 2.56343 R12 2.48332 0.00204 0.00000 0.00327 0.00327 2.48658 R13 2.45687 0.00015 0.00000 0.00023 0.00023 2.45710 R14 2.60013 0.00014 0.00000 0.00031 0.00031 2.60045 R15 2.18950 0.00054 0.00000 0.00042 0.00042 2.18992 R16 2.03510 0.00017 0.00000 0.00048 0.00048 2.03558 R17 2.03633 -0.00007 0.00000 -0.00021 -0.00021 2.03613 R18 2.92365 -0.00005 0.00000 -0.00018 -0.00018 2.92348 R19 2.05484 -0.00029 0.00000 -0.00083 -0.00083 2.05401 R20 2.05564 -0.00013 0.00000 -0.00038 -0.00038 2.05526 R21 2.95115 -0.00034 0.00000 -0.00126 -0.00126 2.94988 R22 2.86662 0.00036 0.00000 0.00117 0.00117 2.86778 R23 2.88938 -0.00000 0.00000 -0.00001 -0.00001 2.88937 R24 2.83258 -0.00007 0.00000 -0.00022 -0.00022 2.83236 R25 2.06074 -0.00025 0.00000 -0.00073 -0.00073 2.06001 R26 2.05591 0.00008 0.00000 0.00024 0.00024 2.05615 R27 2.05753 -0.00016 0.00000 -0.00047 -0.00047 2.05706 R28 2.05704 0.00004 0.00000 0.00010 0.00010 2.05714 R29 2.58322 0.00009 0.00000 0.00018 0.00018 2.58340 R30 2.03334 0.00009 0.00000 0.00025 0.00025 2.03359 R31 2.77040 -0.00006 0.00000 -0.00017 -0.00017 2.77023 R32 2.69879 -0.00033 0.00000 -0.00079 -0.00079 2.69800 R33 2.64111 0.00043 0.00000 0.00094 0.00094 2.64204 R34 2.64014 0.00051 0.00000 0.00109 0.00109 2.64123 R35 2.61006 -0.00006 0.00000 -0.00012 -0.00012 2.60994 R36 2.04337 -0.00015 0.00000 -0.00041 -0.00041 2.04297 R37 2.64153 0.00042 0.00000 0.00092 0.00092 2.64245 R38 2.04157 -0.00003 0.00000 -0.00009 -0.00009 2.04149 R39 2.63946 0.00035 0.00000 0.00076 0.00076 2.64022 R40 2.61238 -0.00012 0.00000 -0.00026 -0.00026 2.61213 R41 2.04165 -0.00001 0.00000 -0.00002 -0.00002 2.04164 R42 2.04076 -0.00003 0.00000 -0.00010 -0.00010 2.04066 R43 2.62798 0.00032 0.00000 0.00069 0.00069 2.62867 R44 2.62573 0.00015 0.00000 0.00033 0.00033 2.62607 R45 2.61305 -0.00002 0.00000 -0.00004 -0.00004 2.61300 R46 2.03738 -0.00004 0.00000 -0.00010 -0.00010 2.03728 R47 2.61276 0.00000 0.00000 -0.00002 -0.00002 2.61274 R48 2.62203 0.00000 0.00000 -0.00000 -0.00000 2.62203 R49 2.04021 0.00002 0.00000 0.00007 0.00007 2.04028 R50 2.60774 0.00021 0.00000 0.00044 0.00044 2.60818 R51 2.04088 -0.00004 0.00000 -0.00012 -0.00012 2.04077 A1 1.56068 0.00008 0.00000 0.00018 0.00018 1.56085 A2 1.86474 -0.00046 0.00000 -0.00288 -0.00288 1.86186 A3 1.91596 -0.00030 0.00000 -0.00156 -0.00156 1.91440 A4 2.11967 0.00067 0.00000 0.00284 0.00284 2.12251 A5 2.24492 -0.00037 0.00000 -0.00131 -0.00131 2.24361 A6 1.78092 0.00108 0.00000 0.00410 0.00411 1.78502 A7 1.78368 0.00046 0.00000 0.00260 0.00260 1.78629 A8 1.95956 -0.00039 0.00000 -0.00145 -0.00145 1.95812 A9 2.01601 -0.00112 0.00000 -0.00464 -0.00464 2.01137 A10 2.11951 0.00057 0.00000 0.00240 0.00240 2.12191 A11 2.14763 0.00055 0.00000 0.00224 0.00224 2.14987 A12 1.92816 -0.00012 0.00000 -0.00050 -0.00050 1.92766 A13 2.13674 -0.00004 0.00000 -0.00035 -0.00035 2.13639 A14 2.21824 0.00015 0.00000 0.00083 0.00083 2.21908 A15 1.97405 -0.00045 0.00000 -0.00190 -0.00190 1.97215 A16 1.88671 0.00000 0.00000 -0.00087 -0.00087 1.88584 A17 1.87851 0.00024 0.00000 0.00174 0.00174 1.88025 A18 1.92570 0.00028 0.00000 0.00157 0.00157 1.92727 A19 1.89643 0.00008 0.00000 0.00064 0.00064 1.89707 A20 1.90079 -0.00016 0.00000 -0.00119 -0.00119 1.89960 A21 1.92038 -0.00014 0.00000 -0.00251 -0.00252 1.91787 A22 1.92719 -0.00016 0.00000 -0.00189 -0.00190 1.92529 A23 1.86251 0.00024 0.00000 0.00327 0.00327 1.86578 A24 1.90328 -0.00003 0.00000 -0.00137 -0.00138 1.90190 A25 1.93791 -0.00008 0.00000 0.00021 0.00021 1.93812 A26 1.91250 0.00016 0.00000 0.00238 0.00238 1.91487 A27 1.93822 0.00020 0.00000 0.00031 0.00030 1.93852 A28 1.91928 -0.00052 0.00000 -0.00407 -0.00407 1.91521 A29 1.87950 0.00017 0.00000 0.00221 0.00221 1.88171 A30 1.91685 0.00018 0.00000 0.00007 0.00006 1.91691 A31 1.91403 -0.00018 0.00000 -0.00016 -0.00016 1.91387 A32 1.89514 0.00015 0.00000 0.00172 0.00172 1.89686 A33 1.91373 0.00019 0.00000 0.00151 0.00151 1.91524 A34 1.93112 -0.00023 0.00000 -0.00197 -0.00197 1.92915 A35 1.92708 0.00008 0.00000 0.00073 0.00072 1.92781 A36 1.90100 -0.00003 0.00000 -0.00056 -0.00056 1.90043 A37 1.89441 -0.00002 0.00000 0.00099 0.00099 1.89540 A38 1.89587 -0.00000 0.00000 -0.00068 -0.00068 1.89519 A39 1.98504 0.00019 0.00000 0.00078 0.00078 1.98581 A40 2.14216 0.00052 0.00000 0.00208 0.00208 2.14424 A41 2.15597 -0.00071 0.00000 -0.00285 -0.00285 2.15312 A42 1.92917 -0.00009 0.00000 -0.00045 -0.00045 1.92871 A43 2.11098 -0.00010 0.00000 -0.00068 -0.00068 2.11030 A44 2.24270 0.00020 0.00000 0.00118 0.00118 2.24388 A45 1.99028 0.00022 0.00000 0.00094 0.00094 1.99122 A46 2.08533 -0.00005 0.00000 -0.00024 -0.00024 2.08508 A47 2.20752 -0.00017 0.00000 -0.00070 -0.00070 2.20682 A48 2.11673 -0.00022 0.00000 -0.00091 -0.00091 2.11583 A49 2.09139 -0.00004 0.00000 -0.00018 -0.00018 2.09121 A50 2.07506 0.00026 0.00000 0.00109 0.00109 2.07615 A51 2.10858 -0.00014 0.00000 -0.00056 -0.00056 2.10803 A52 2.09496 0.00019 0.00000 0.00106 0.00106 2.09602 A53 2.07946 -0.00005 0.00000 -0.00048 -0.00048 2.07899 A54 2.09217 -0.00028 0.00000 -0.00117 -0.00117 2.09100 A55 2.10305 -0.00012 0.00000 -0.00106 -0.00106 2.10199 A56 2.08792 0.00040 0.00000 0.00223 0.00223 2.09015 A57 2.09470 -0.00021 0.00000 -0.00087 -0.00087 2.09383 A58 2.09839 -0.00035 0.00000 -0.00144 -0.00144 2.09695 A59 2.09010 0.00056 0.00000 0.00231 0.00231 2.09240 A60 2.09331 -0.00038 0.00000 -0.00163 -0.00163 2.09168 A61 2.08816 0.00040 0.00000 0.00216 0.00216 2.09032 A62 2.10172 -0.00003 0.00000 -0.00053 -0.00053 2.10119 A63 2.10710 -0.00002 0.00000 -0.00003 -0.00003 2.10707 A64 2.07833 0.00023 0.00000 0.00139 0.00139 2.07972 A65 2.09773 -0.00021 0.00000 -0.00136 -0.00136 2.09637 A66 2.10060 0.00038 0.00000 0.00149 0.00149 2.10210 A67 2.13658 -0.00010 0.00000 -0.00044 -0.00044 2.13614 A68 2.04600 -0.00028 0.00000 -0.00106 -0.00106 2.04495 A69 2.09019 0.00002 0.00000 0.00010 0.00009 2.09029 A70 2.08740 0.00017 0.00000 0.00110 0.00110 2.08850 A71 2.10555 -0.00019 0.00000 -0.00117 -0.00117 2.10438 A72 2.07184 -0.00023 0.00000 -0.00088 -0.00088 2.07096 A73 2.07432 -0.00000 0.00000 0.00001 0.00001 2.07433 A74 2.13702 0.00023 0.00000 0.00087 0.00087 2.13789 A75 2.06503 -0.00015 0.00000 -0.00074 -0.00074 2.06429 A76 2.09480 0.00025 0.00000 0.00146 0.00146 2.09626 A77 2.12333 -0.00010 0.00000 -0.00072 -0.00072 2.12261 A78 2.07739 0.00000 0.00000 0.00004 0.00004 2.07743 A79 2.12432 -0.00013 0.00000 -0.00084 -0.00084 2.12348 A80 2.08146 0.00013 0.00000 0.00081 0.00081 2.08227 A81 2.07659 -0.00019 0.00000 -0.00079 -0.00079 2.07579 A82 2.05562 0.00000 0.00000 -0.00003 -0.00003 2.05559 A83 2.15071 0.00018 0.00000 0.00079 0.00079 2.15150 A84 3.13958 0.00003 0.00000 0.00176 0.00176 3.14134 A85 3.14421 -0.00005 0.00000 -0.00262 -0.00262 3.14159 D1 -0.00065 -0.00001 0.00000 -0.00081 -0.00081 -0.00145 D2 3.13545 0.00002 0.00000 0.00184 0.00185 3.13730 D3 0.00628 0.00001 0.00000 0.00058 0.00058 0.00686 D4 -3.10944 -0.00004 0.00000 -0.00141 -0.00141 -3.11085 D5 1.14841 0.00029 0.00000 0.01936 0.01936 1.16777 D6 -0.95341 0.00052 0.00000 0.02390 0.02390 -0.92951 D7 -3.03071 0.00026 0.00000 0.02015 0.02015 -3.01055 D8 0.00644 0.00001 0.00000 0.00033 0.00033 0.00678 D9 3.07641 -0.00002 0.00000 -0.00014 -0.00014 3.07627 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-0.01894 -3.09051 D47 -1.00951 0.00006 0.00000 -0.01785 -0.01785 -1.02736 D48 0.06410 0.00012 0.00000 0.01537 0.01537 0.07948 D49 -3.07967 0.00010 0.00000 0.01423 0.01423 -3.06544 D50 2.15691 0.00006 0.00000 0.01446 0.01446 2.17137 D51 -0.98687 0.00004 0.00000 0.01332 0.01332 -0.97355 D52 -2.02273 0.00008 0.00000 0.01444 0.01444 -2.00829 D53 1.11669 0.00006 0.00000 0.01330 0.01329 1.12998 D54 1.01117 -0.00012 0.00000 0.00184 0.00184 1.01301 D55 3.10837 -0.00018 0.00000 0.00087 0.00087 3.10924 D56 -1.07535 -0.00027 0.00000 -0.00079 -0.00079 -1.07613 D57 -1.11555 0.00027 0.00000 0.00672 0.00672 -1.10883 D58 0.98165 0.00022 0.00000 0.00575 0.00575 0.98740 D59 3.08112 0.00012 0.00000 0.00409 0.00409 3.08521 D60 3.08635 0.00009 0.00000 0.00467 0.00467 3.09102 D61 -1.09964 0.00004 0.00000 0.00370 0.00370 -1.09594 D62 0.99983 -0.00006 0.00000 0.00204 0.00204 1.00188 D63 2.30278 0.00004 0.00000 0.00894 0.00894 2.31172 D64 -0.84485 0.00008 0.00000 0.01186 0.01186 -0.83299 D65 -1.84243 0.00007 0.00000 0.00669 0.00669 -1.83574 D66 1.29313 0.00011 0.00000 0.00961 0.00961 1.30274 D67 0.25040 0.00005 0.00000 0.00758 0.00758 0.25798 D68 -2.89723 0.00009 0.00000 0.01050 0.01050 -2.88673 D69 -0.01062 -0.00001 0.00000 -0.00028 -0.00028 -0.01089 D70 -3.14018 -0.00001 0.00000 -0.00051 -0.00051 -3.14069 D71 3.10262 0.00004 0.00000 0.00187 0.00187 3.10449 D72 -0.02694 0.00004 0.00000 0.00163 0.00163 -0.02530 D73 2.88011 0.00005 0.00000 0.00391 0.00391 2.88402 D74 -0.26209 0.00005 0.00000 0.00411 0.00411 -0.25799 D75 -0.27411 0.00005 0.00000 0.00416 0.00416 -0.26994 D76 2.86688 0.00005 0.00000 0.00436 0.00436 2.87123 D77 3.13005 0.00001 0.00000 0.00071 0.00071 3.13076 D78 -0.03216 0.00005 0.00000 0.00221 0.00221 -0.02995 D79 -0.01094 0.00001 0.00000 0.00052 0.00052 -0.01042 D80 3.11003 0.00004 0.00000 0.00202 0.00202 3.11206 D81 -3.13320 -0.00002 0.00000 -0.00092 -0.00092 -3.13412 D82 0.00074 -0.00001 0.00000 -0.00067 -0.00067 0.00006 D83 0.00780 -0.00002 0.00000 -0.00073 -0.00073 0.00706 D84 -3.14145 -0.00001 0.00000 -0.00049 -0.00049 3.14125 D85 0.00616 0.00000 0.00000 0.00015 0.00015 0.00631 D86 3.13793 0.00001 0.00000 0.00056 0.00056 3.13850 D87 -3.11500 -0.00003 0.00000 -0.00136 -0.00136 -3.11636 D88 0.01678 -0.00002 0.00000 -0.00094 -0.00094 0.01584 D89 3.14086 -0.00001 0.00000 -0.00052 -0.00052 3.14034 D90 0.00188 -0.00001 0.00000 -0.00062 -0.00062 0.00126 D91 0.00900 -0.00002 0.00000 -0.00091 -0.00092 0.00809 D92 -3.12998 -0.00002 0.00000 -0.00101 -0.00101 -3.13100 D93 3.13923 0.00001 0.00000 0.00031 0.00031 3.13954 D94 0.00003 0.00002 0.00000 0.00072 0.00072 0.00075 D95 -0.00497 0.00001 0.00000 0.00041 0.00041 -0.00457 D96 3.13901 0.00002 0.00000 0.00082 0.00082 3.13983 D97 0.00007 0.00001 0.00000 0.00027 0.00027 0.00035 D98 -3.13378 -0.00000 0.00000 0.00001 0.00001 -3.13377 D99 3.13925 -0.00000 0.00000 -0.00014 -0.00014 3.13911 D100 0.00540 -0.00001 0.00000 -0.00040 -0.00040 0.00500 D101 3.13456 -0.00002 0.00000 -0.00086 -0.00086 3.13370 D102 -0.01707 0.00007 0.00000 0.00298 0.00298 -0.01408 D103 -0.00496 0.00000 0.00000 0.00022 0.00022 -0.00474 D104 3.12660 0.00009 0.00000 0.00406 0.00406 3.13066 D105 0.03258 0.00003 0.00000 0.00151 0.00151 0.03409 D106 -3.13462 0.00000 0.00000 0.00024 0.00024 -3.13438 D107 -3.11112 0.00001 0.00000 0.00040 0.00040 -3.11072 D108 0.00486 -0.00002 0.00000 -0.00086 -0.00086 0.00399 D109 -3.13947 -0.00001 0.00000 -0.00039 -0.00039 -3.13986 D110 -0.00047 0.00001 0.00000 0.00056 0.00056 0.00010 D111 0.01227 -0.00010 0.00000 -0.00429 -0.00428 0.00798 D112 -3.13192 -0.00008 0.00000 -0.00333 -0.00333 -3.13525 D113 -3.13798 0.00001 0.00000 0.00024 0.00024 -3.13774 D114 -0.00493 0.00003 0.00000 0.00140 0.00140 -0.00353 D115 0.00621 -0.00002 0.00000 -0.00072 -0.00072 0.00549 D116 3.13925 0.00001 0.00000 0.00044 0.00045 3.13970 D117 -0.00627 0.00000 0.00000 0.00009 0.00009 -0.00618 D118 3.12993 0.00001 0.00000 0.00065 0.00065 3.13059 D119 -3.13916 -0.00003 0.00000 -0.00111 -0.00110 -3.14027 D120 -0.00296 -0.00001 0.00000 -0.00054 -0.00054 -0.00350 D121 3.11709 -0.00001 0.00000 -0.00055 -0.00055 3.11654 D122 0.00082 0.00001 0.00000 0.00072 0.00072 0.00153 D123 -0.01925 -0.00003 0.00000 -0.00110 -0.00110 -0.02035 D124 -3.13552 0.00000 0.00000 0.00017 0.00017 -3.13535 Item Value Threshold Converged? Maximum Force 0.002038 0.000002 NO RMS Force 0.000299 0.000001 NO Maximum Displacement 0.116974 0.000006 NO RMS Displacement 0.027333 0.000004 NO Predicted change in Energy=-6.546330D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.914483 8.058725 6.687875 2 9 0 -1.716315 11.035078 3.029943 3 9 0 2.315116 9.197243 -0.074618 4 8 0 1.165021 8.319788 4.480968 5 7 0 1.071095 11.274249 4.998674 6 7 0 2.333559 11.068201 5.425766 7 7 0 2.200181 12.980405 4.230212 8 7 0 -0.476120 7.325502 6.504469 9 7 0 3.586005 4.034023 12.031570 10 6 0 2.968059 12.117499 4.941457 11 6 0 1.014443 12.412519 4.284757 12 6 0 0.027548 10.311914 5.236845 13 6 0 0.051098 9.134207 4.233961 14 6 0 -1.266453 8.311127 4.386778 15 6 0 -1.260428 7.088548 3.468590 16 6 0 -1.428918 7.875991 5.811815 17 6 0 -2.175408 7.341665 8.056998 18 6 0 -0.874860 7.019546 7.785500 19 6 0 2.831029 4.542344 11.314240 20 6 0 0.076787 6.390330 8.706068 21 6 0 -0.170543 6.339381 10.081183 22 6 0 0.726418 5.733015 10.938663 23 6 0 1.900675 5.168680 10.430769 24 6 0 2.162082 5.221919 9.059332 25 6 0 1.255858 5.827696 8.209339 26 6 0 0.178859 9.635693 2.807359 27 6 0 1.213073 9.186916 1.992513 28 6 0 1.310755 9.645941 0.691849 29 6 0 0.411592 10.547390 0.152877 30 6 0 -0.620462 11.007490 0.958093 31 6 0 -0.714577 10.545740 2.255339 32 1 0 4.020554 12.269148 5.113430 33 1 0 0.098966 12.774464 3.846758 34 1 0 1.020835 7.905916 5.346138 35 1 0 -2.099456 8.963220 4.123668 36 1 0 -2.731876 7.178060 8.963437 37 1 0 -1.063420 6.792822 10.488515 38 1 0 0.531072 5.699349 12.000631 39 1 0 3.070727 4.786717 8.669205 40 1 0 1.450081 5.864911 7.147727 41 1 0 1.935148 8.488101 2.383057 42 1 0 0.525477 10.881604 -0.867425 43 1 0 -1.347310 11.719646 0.596472 44 1 0 -0.926312 10.830938 5.190060 45 1 0 0.163781 9.917338 6.241142 46 1 0 -0.400093 6.462470 3.696048 47 1 0 -2.168083 6.503518 3.605841 48 1 0 -1.200134 7.396025 2.426067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.865670 0.000000 3 F 8.624167 5.410025 0.000000 4 O 4.645530 4.216677 4.779750 0.000000 5 N 5.392386 3.420930 5.621373 3.000946 0.000000 6 N 6.179953 4.705587 5.809910 3.132395 1.348584 7 N 7.511514 4.534743 5.732110 4.780773 2.185484 8 N 2.552816 5.231765 7.387747 2.788639 4.500432 9 N 9.327897 12.576115 13.222473 9.013354 10.402272 10 C 7.357168 5.173866 5.840826 4.229137 2.076732 11 C 6.337741 3.305896 5.570808 4.100197 1.344822 12 C 3.979686 2.904211 5.889576 2.415318 1.439376 13 C 3.996627 2.861244 4.867608 1.401825 2.490975 14 C 2.841612 3.076245 5.789378 2.433313 3.823433 15 C 3.747124 3.996916 5.457603 2.902355 5.029637 16 C 1.734294 4.219151 7.100253 2.949005 4.296442 17 C 1.713157 6.254866 9.472654 4.990309 5.946288 18 C 2.538649 6.280753 8.757840 4.095324 5.445699 19 C 8.171848 11.465754 12.314234 7.983626 9.396929 20 C 3.975468 7.550318 9.486271 4.770591 6.211770 21 C 4.690404 8.611559 10.839104 6.088362 7.192112 22 C 6.060882 9.829886 11.654064 6.970337 8.130654 23 C 6.748878 10.112836 11.258963 6.772799 8.214245 24 C 6.280350 9.229751 9.962714 5.617147 7.369524 25 C 4.968308 7.923180 9.005544 4.485480 6.325143 26 C 5.207111 2.366328 3.614087 2.346292 2.877987 27 C 6.352634 3.615699 2.342570 2.635645 3.662530 28 C 7.504947 4.069342 1.340724 4.017131 4.610593 29 C 7.743541 3.611556 2.344793 4.925671 4.944190 30 C 6.840186 2.343975 3.600154 4.777273 4.388488 31 C 5.538250 1.357550 4.052923 3.666221 3.353392 32 H 8.264459 6.226999 6.265857 4.914420 3.114852 33 H 6.276226 2.643463 5.751958 4.624157 2.126639 34 H 4.160570 4.759034 5.720776 0.969845 3.386579 35 H 2.838580 2.373947 6.096624 3.346412 4.019811 36 H 2.446855 7.149427 10.546833 6.048296 6.852788 37 H 4.412914 8.605423 11.347931 6.586972 7.401195 38 H 6.757505 10.676796 12.697626 7.988362 8.966522 39 H 7.103129 9.682926 9.822328 5.801348 7.717473 40 H 4.906496 7.328904 8.000938 3.635834 5.832923 41 H 6.498827 4.498748 2.586006 2.241128 3.917992 42 H 8.768382 4.498740 2.582329 5.964664 5.904489 43 H 7.277607 2.554718 4.497359 5.741093 5.042465 44 H 3.725780 2.309087 6.394736 3.344003 2.054942 45 H 3.623496 3.885345 6.710858 2.579314 2.051378 46 H 4.221519 4.804673 5.391593 2.552511 5.197543 47 H 3.531957 4.590292 6.395389 3.895416 5.932295 48 H 4.641248 3.724757 4.674911 3.266483 5.178553 6 7 8 9 10 6 N 0.000000 7 N 2.259129 0.000000 8 N 4.802675 6.656783 0.000000 9 N 9.730618 11.950710 7.608123 0.000000 10 C 1.318397 1.356509 6.104802 10.770057 0.000000 11 C 2.202080 1.315844 5.746881 11.697232 2.082044 12 C 2.434204 3.585316 3.283170 9.911752 3.463235 13 C 3.220304 4.405884 2.950353 9.965448 4.231931 14 C 4.651993 5.817579 2.465907 10.014131 5.720772 15 C 5.708320 6.875309 3.144496 10.302557 6.733483 16 C 4.949290 6.459634 1.300244 8.865412 6.171006 17 C 6.414144 8.098486 2.301779 7.741550 7.679221 18 C 5.679252 7.591298 1.376097 6.844105 6.988972 19 C 8.803887 11.035502 6.466614 1.158854 9.900207 20 C 6.142954 8.244464 2.455054 5.378267 7.438563 21 C 7.092614 9.162827 3.722726 4.819787 8.345912 22 C 7.838313 9.984987 4.862529 3.501180 9.041740 23 C 7.748664 9.977959 5.071179 2.586571 8.919525 24 C 6.885581 9.138707 4.232315 3.503264 8.071896 25 C 6.030971 8.239323 2.854777 4.822479 7.291934 26 C 3.681150 4.159008 4.408470 11.316953 4.300392 27 C 4.072094 4.513562 5.164880 11.531079 4.512712 28 C 5.047665 4.942646 6.508757 12.855336 5.187912 29 C 5.636360 5.073783 7.177139 13.914172 5.650776 30 C 5.356307 4.749230 6.658841 13.745745 5.475107 31 C 4.428962 4.280599 5.336844 12.508884 4.821563 32 H 2.094225 2.144696 6.826031 10.764143 1.077180 33 H 3.224594 2.145822 6.089773 12.471804 3.140329 34 H 3.424855 5.327907 1.979769 8.140434 4.657561 35 H 5.077206 5.885236 3.314446 10.915877 6.024779 36 H 7.301161 8.966372 3.340165 7.695065 8.547728 37 H 7.446460 9.386354 4.062178 5.622201 8.681869 38 H 8.677695 10.778642 5.819501 3.479495 9.847004 39 H 7.107767 9.359436 4.869459 3.483900 8.224779 40 H 5.551569 7.726889 2.501471 5.636155 6.801966 41 H 4.009205 4.864465 4.914457 10.754439 4.559040 42 H 6.550437 5.761554 8.245840 14.921135 6.421585 43 H 6.106985 5.232425 7.414304 14.634476 6.136742 44 H 3.276982 3.913627 3.770732 10.647315 4.108913 45 H 2.587907 4.192034 2.682615 8.936110 3.793925 46 H 5.628280 7.037773 2.939020 9.553390 6.698869 47 H 6.664326 7.837196 3.455495 10.497659 7.725322 48 H 5.913549 6.782506 4.142770 11.246150 6.781839 11 12 13 14 15 11 C 0.000000 12 C 2.508580 0.000000 13 C 3.417300 1.547038 0.000000 14 C 4.694072 2.529862 1.561011 0.000000 15 C 5.846865 3.895600 2.547669 1.528988 0.000000 16 C 5.374198 2.895791 2.502634 1.498822 2.477733 17 C 7.079443 4.650662 4.773484 3.903405 4.685589 18 C 6.701404 4.260243 4.235873 3.656889 4.334644 19 C 10.707627 8.836412 8.885020 8.887228 9.207465 20 C 7.529539 5.236101 5.246834 4.914267 5.450398 21 C 8.478546 6.268003 6.484611 6.124953 6.743551 22 C 9.432560 7.346119 7.548324 7.317472 7.847740 23 C 9.541073 7.545747 7.585958 7.512356 7.883553 24 C 8.707374 6.713843 6.560980 6.567406 6.815737 25 C 7.669453 5.518394 5.309246 5.209746 5.513270 26 C 3.254484 2.526376 1.517565 2.517533 2.999454 27 C 3.962115 3.632738 2.525283 3.556341 3.563728 28 C 4.544309 4.769396 3.794096 4.698535 4.567443 29 C 4.573245 5.103888 4.333854 5.073719 5.074760 30 C 3.964053 4.383088 3.832948 4.409485 4.697899 31 C 3.254676 3.081364 2.548260 3.137052 3.704337 32 H 3.121531 4.448606 5.133995 6.644276 7.578449 33 H 1.077472 2.828709 3.661105 4.698656 5.858379 34 H 4.629907 2.605262 1.919902 2.513216 3.065524 35 H 4.649729 2.753595 2.160158 1.090112 2.155804 36 H 7.957671 5.596692 5.825754 4.937319 5.689158 37 H 8.624681 6.415159 6.770796 6.291079 7.028913 38 H 10.238896 8.202322 8.505867 8.247620 8.828084 39 H 9.033523 7.181214 6.905810 7.040723 7.148687 40 H 7.159438 5.044889 4.597335 4.581089 4.730772 41 H 4.457041 3.887074 2.718997 3.781067 3.653606 42 H 5.397015 6.150983 5.413185 6.117599 6.031397 43 H 4.434118 5.040339 4.676683 5.098133 5.450108 44 H 2.662236 1.086933 2.179071 2.666534 4.132865 45 H 3.282834 1.087595 2.157491 2.839745 4.209213 46 H 6.144150 4.168352 2.762446 2.155278 1.088066 47 H 6.745790 4.688801 3.498546 2.165698 1.088547 48 H 5.790017 4.232032 2.802738 2.164763 1.088592 16 17 18 19 20 16 C 0.000000 17 C 2.425613 0.000000 18 C 2.221691 1.367076 0.000000 19 C 7.716025 6.596229 5.685257 0.000000 20 C 3.584835 2.529568 1.465944 4.219415 0.000000 21 C 4.708734 3.020162 2.495766 3.709341 1.398109 22 C 5.960067 4.394581 3.763202 2.447068 2.416312 23 C 6.304796 5.193371 4.257552 1.427718 2.791699 24 C 5.521390 4.930701 3.751950 2.448249 2.416285 25 C 4.141456 3.753518 2.477923 3.711294 1.397678 26 C 3.835134 6.193856 5.721577 10.263686 6.733318 27 C 4.825527 7.187819 6.528067 10.539660 7.360969 28 C 6.070633 8.468084 7.873674 11.882471 8.737814 29 C 6.522839 8.913158 8.506325 12.903111 9.515793 30 C 5.832538 8.139446 7.910872 12.687028 9.046294 31 C 4.504039 6.786706 6.560672 11.431351 7.713988 32 H 7.034509 8.445983 7.659201 9.978403 7.938567 33 H 5.494626 7.239766 7.041385 11.445316 8.023127 34 H 2.493801 4.228843 3.214001 7.085808 3.804913 35 H 2.116962 4.255149 4.322790 9.775385 5.688074 36 H 3.481025 1.076130 2.204807 6.589324 2.928370 37 H 4.814392 2.729473 2.719054 4.573096 2.153878 38 H 6.846953 5.057121 4.635395 2.664506 3.396759 39 H 6.160771 5.867238 4.618887 2.667093 3.396558 40 H 3.757359 4.018923 2.673067 4.584324 2.142528 41 H 4.842314 7.099620 6.264119 9.804980 6.916258 42 H 7.580608 9.973529 9.578598 13.924610 10.584169 43 H 6.479209 8.689760 8.602109 13.558862 9.807916 44 H 3.061193 4.685574 4.611471 9.548278 5.752175 45 H 2.624521 3.924695 3.443982 7.857550 4.303860 46 H 2.744630 4.789845 4.154438 8.494933 5.033182 47 H 2.701179 4.529387 4.405481 9.394506 5.573560 48 H 3.427244 5.715025 5.382477 10.168255 6.486939 21 22 23 24 25 21 C 0.000000 22 C 1.381120 0.000000 23 C 2.404724 1.398324 0.000000 24 C 2.781014 2.419553 1.397143 0.000000 25 C 2.408369 2.781813 2.405170 1.382279 0.000000 26 C 7.993514 9.035974 9.001957 7.905804 6.696429 27 C 8.686163 9.602077 9.371402 8.158539 7.066478 28 C 10.064153 10.984063 10.735009 9.503236 8.431765 29 C 10.798957 11.815689 11.695424 10.523773 9.375227 30 C 10.257896 11.368639 11.409620 10.336607 9.106668 31 C 8.901307 10.031895 10.128671 9.105634 7.848100 32 H 8.798068 9.354449 9.120561 8.287792 7.662930 33 H 8.963871 10.013532 10.219751 9.405760 8.284208 34 H 5.127774 6.007040 5.841237 4.721662 3.545724 35 H 6.789493 8.053815 8.377296 7.517899 6.146734 36 H 2.917733 4.236682 5.258441 5.271291 4.277168 37 H 1.081091 2.128225 3.380389 3.861886 3.391926 38 H 2.141538 1.080309 2.149858 3.396965 3.862082 39 H 3.861383 3.397309 2.148959 1.080387 2.142163 40 H 3.384775 3.861642 3.386168 2.138835 1.079873 41 H 8.265112 9.069175 8.705482 7.435865 6.440866 42 H 11.873847 12.881462 12.734907 11.543440 10.414561 43 H 10.967761 12.128521 12.254712 11.231932 9.972327 44 H 6.683438 7.859184 8.216937 7.481346 6.237815 45 H 5.259226 6.315997 6.566546 5.829439 4.668147 46 H 6.390445 7.365909 7.233525 6.071945 4.849217 47 H 6.778433 7.920991 8.057060 7.080493 5.776876 48 H 7.795983 8.884903 8.868559 7.747996 6.475939 26 27 28 29 30 26 C 0.000000 27 C 1.391033 0.000000 28 C 2.399307 1.382741 0.000000 29 C 2.816315 2.424360 1.382605 0.000000 30 C 2.437319 2.783229 2.377878 1.387516 0.000000 31 C 1.389655 2.373039 2.712216 2.385080 1.380187 32 H 5.197275 5.207901 5.811593 6.371510 6.355914 33 H 3.307358 4.189267 4.605382 4.324621 3.461814 34 H 3.185349 3.595096 4.977363 5.858201 5.618590 35 H 2.715807 3.945213 4.886004 4.958038 4.048126 36 H 7.239451 8.257840 9.531657 9.942824 9.121850 37 H 8.284041 9.115710 10.476243 11.094948 10.430177 38 H 10.006753 10.620295 12.003001 12.801837 12.306097 39 H 8.138593 8.209193 9.505144 10.619990 10.572802 40 H 5.888430 6.137437 7.482911 8.481274 8.309323 41 H 2.140455 1.078081 2.142578 3.396409 3.861216 42 H 3.895699 3.394701 2.138892 1.079669 2.159060 43 H 3.400011 3.862539 3.372635 2.159791 1.079928 44 H 2.885702 4.183788 5.161646 5.219540 4.246676 45 H 3.445348 4.436821 5.673082 6.125794 5.451062 46 H 3.345789 3.595406 4.699649 5.468041 5.310571 47 H 3.994525 4.608217 5.519826 5.910210 5.448987 48 H 2.657654 3.036252 3.791332 4.206680 3.941275 31 32 33 34 35 31 C 0.000000 32 H 5.793124 0.000000 33 H 2.856865 4.151946 0.000000 34 H 4.419657 5.300025 5.176943 0.000000 35 H 2.812990 7.025903 4.408550 3.514049 0.000000 36 H 7.772346 9.291773 8.094061 5.262839 5.197126 37 H 9.054904 9.204807 9.013552 5.659253 6.804063 38 H 10.954901 10.137666 10.804148 7.027879 8.922952 39 H 9.414486 8.338614 9.792418 4.997423 8.052072 40 H 7.108542 7.194439 7.775850 2.756026 5.598541 41 H 3.357266 5.108833 4.887422 3.155116 4.419671 42 H 3.376713 7.064805 5.097877 6.907131 5.956633 43 H 2.128437 7.036962 3.710622 6.535440 4.539242 44 H 2.956139 5.152262 2.575451 3.517313 2.449862 45 H 4.129532 4.655904 3.728330 2.362497 3.242881 46 H 4.341387 7.434286 6.333486 2.612541 3.053596 47 H 4.502898 8.591539 6.672504 3.894169 2.514555 48 H 3.191492 7.630520 5.712586 3.703986 2.479261 36 37 38 39 40 36 H 0.000000 37 H 2.293037 0.000000 38 H 4.696590 2.454502 0.000000 39 H 6.282937 4.942218 4.287324 0.000000 40 H 4.744463 4.282472 4.941929 2.470605 0.000000 41 H 8.173049 8.807034 10.111691 7.382780 5.460632 42 H 10.998747 12.173747 13.872370 11.600571 9.500777 43 H 9.620247 11.054715 13.031774 11.521873 9.220752 44 H 5.553554 6.663243 8.651072 8.038244 5.843041 45 H 4.826942 5.413760 7.148289 6.377232 4.347255 46 H 5.804711 6.832770 8.391395 6.291822 3.961605 47 H 5.429246 6.976760 8.854638 7.485331 5.103321 48 H 6.717958 8.086138 9.876642 8.001594 5.626902 41 42 43 44 45 41 H 0.000000 42 H 4.275706 0.000000 43 H 4.940577 2.520444 0.000000 44 H 4.642855 6.229236 4.697669 0.000000 45 H 4.479429 7.182782 6.115065 1.768542 0.000000 46 H 3.358642 6.419557 6.175961 4.646772 4.327999 47 H 4.719139 6.814177 6.077660 4.772662 4.902710 48 H 3.320312 5.096477 4.697103 4.417382 4.772011 46 47 48 46 H 0.000000 47 H 1.770765 0.000000 48 H 1.767609 1.767869 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2385394 0.0705981 0.0658055 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8625309000 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.8226818613 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65150.chk" B after Tr= 0.008432 -0.006784 0.008189 Rot= 1.000000 0.000222 0.000035 -0.000136 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= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1457. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 3019 2812. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1457. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2734 374. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54781046 A.U. after 10 cycles NFock= 10 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 0.000330433 -0.000178773 -0.000179911 2 9 -0.000280060 -0.000446219 -0.000018297 3 9 0.000333467 -0.000162523 -0.000213182 4 8 0.001060224 0.000969489 -0.001370816 5 7 0.001130229 0.000735876 0.000093583 6 7 0.000096193 -0.000813089 0.000456285 7 7 0.000203579 0.000607878 -0.000257592 8 7 -0.000503561 -0.000342926 0.000778241 9 7 -0.000041774 -0.000062301 0.000050935 10 6 -0.001311197 -0.000123792 -0.000321628 11 6 -0.000079245 -0.000157379 0.000245399 12 6 -0.000263664 -0.000068487 0.000051939 13 6 -0.000009841 -0.000017779 -0.000056011 14 6 0.000425544 -0.000084578 -0.000288243 15 6 -0.000144572 -0.000029187 -0.000057296 16 6 -0.000852581 0.000647157 -0.000061527 17 6 0.000187762 -0.000032566 -0.000041829 18 6 0.000014686 -0.000094760 0.000333122 19 6 0.000155238 0.000080766 -0.000054978 20 6 0.000096602 -0.000063030 0.000008390 21 6 -0.000058433 0.000028750 -0.000117212 22 6 0.000172001 -0.000102879 0.000063097 23 6 -0.000227099 0.000043949 -0.000024965 24 6 0.000155684 -0.000105675 0.000121603 25 6 -0.000198904 0.000165443 0.000012579 26 6 -0.000002983 -0.000079682 0.000128053 27 6 -0.000099975 -0.000122043 0.000058996 28 6 -0.000490284 0.000245313 0.000396621 29 6 0.000213906 -0.000144681 -0.000151381 30 6 -0.000047502 -0.000005968 0.000115115 31 6 -0.000001424 -0.000032612 -0.000063571 32 1 -0.000103178 -0.000054245 -0.000003789 33 1 0.000239672 0.000189135 0.000088924 34 1 -0.000299439 -0.000663234 0.000345115 35 1 -0.000036697 0.000178016 -0.000166511 36 1 -0.000014441 0.000046633 -0.000056555 37 1 0.000016433 -0.000033114 -0.000004983 38 1 0.000001722 -0.000000491 -0.000036290 39 1 -0.000042481 0.000016218 0.000015379 40 1 0.000040337 -0.000051413 0.000005527 41 1 0.000039014 -0.000039351 0.000030538 42 1 -0.000042272 0.000024849 0.000028325 43 1 0.000025244 0.000005995 -0.000015552 44 1 0.000281938 0.000246386 0.000066603 45 1 -0.000013558 -0.000023794 -0.000026880 46 1 0.000035128 0.000005856 0.000029987 47 1 -0.000030527 -0.000077492 -0.000002244 48 1 -0.000059344 -0.000023647 0.000066891 ------------------------------------------------------------------- Cartesian Forces: Max 0.001370816 RMS 0.000314805 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001112283 RMS 0.000282518 Search for a local minimum. Step number 2 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -7.02D-06 DEPred=-6.55D-05 R= 1.07D-01 Trust test= 1.07D-01 RLast= 1.00D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Eigenvalues --- 0.00222 0.00317 0.00383 0.00682 0.00820 Eigenvalues --- 0.00987 0.01215 0.01323 0.01378 0.01556 Eigenvalues --- 0.01717 0.01726 0.01748 0.01758 0.01846 Eigenvalues --- 0.02048 0.02121 0.02125 0.02186 0.02193 Eigenvalues --- 0.02218 0.02227 0.02227 0.02232 0.02256 Eigenvalues --- 0.02263 0.02266 0.02281 0.02293 0.02296 Eigenvalues --- 0.02299 0.02313 0.02318 0.02367 0.02392 Eigenvalues --- 0.02491 0.02547 0.02582 0.04208 0.04478 Eigenvalues --- 0.04730 0.05096 0.05424 0.05629 0.05699 Eigenvalues --- 0.05827 0.06459 0.07239 0.09574 0.12746 Eigenvalues --- 0.15266 0.15995 0.15997 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16005 0.16337 Eigenvalues --- 0.17166 0.17543 0.18262 0.21987 0.22144 Eigenvalues --- 0.22378 0.22856 0.23398 0.23488 0.23627 Eigenvalues --- 0.23812 0.24334 0.24567 0.24840 0.24968 Eigenvalues --- 0.24995 0.24999 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.26516 0.27569 0.29499 0.29841 Eigenvalues --- 0.31149 0.31583 0.33421 0.34326 0.34905 Eigenvalues --- 0.34968 0.35019 0.35057 0.35076 0.35384 Eigenvalues --- 0.35826 0.35950 0.35954 0.35995 0.36003 Eigenvalues --- 0.36041 0.36220 0.36242 0.36298 0.36459 Eigenvalues --- 0.36624 0.39075 0.41268 0.42162 0.42910 Eigenvalues --- 0.43581 0.43811 0.44813 0.46070 0.46104 Eigenvalues --- 0.47149 0.47309 0.47446 0.47820 0.47937 Eigenvalues --- 0.48462 0.48811 0.48937 0.49637 0.52301 Eigenvalues --- 0.52749 0.53546 0.54539 0.56373 0.59231 Eigenvalues --- 0.62374 0.64676 1.28586 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-1.92924911D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.55215 0.44785 Iteration 1 RMS(Cart)= 0.05015578 RMS(Int)= 0.00040763 Iteration 2 RMS(Cart)= 0.00078505 RMS(Int)= 0.00000128 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000128 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27734 -0.00031 0.00024 -0.00133 -0.00108 3.27626 R2 3.23740 0.00008 0.00043 -0.00139 -0.00096 3.23644 R3 2.56540 0.00004 0.00054 -0.00182 -0.00128 2.56412 R4 2.53360 0.00043 -0.00107 0.00407 0.00300 2.53660 R5 2.64907 0.00025 -0.00100 0.00373 0.00273 2.65179 R6 1.83274 0.00064 -0.00062 0.00274 0.00213 1.83487 R7 2.54845 -0.00052 -0.00057 0.00147 0.00090 2.54935 R8 2.54135 0.00012 0.00115 -0.00383 -0.00268 2.53866 R9 2.72003 0.00033 -0.00119 0.00452 0.00334 2.72336 R10 2.49141 -0.00003 -0.00013 0.00040 0.00027 2.49168 R11 2.56343 -0.00006 -0.00005 0.00009 0.00004 2.56347 R12 2.48658 -0.00031 -0.00146 0.00477 0.00331 2.48989 R13 2.45710 0.00056 -0.00010 0.00083 0.00072 2.45783 R14 2.60045 0.00011 -0.00014 0.00060 0.00046 2.60091 R15 2.18992 0.00003 -0.00019 0.00065 0.00047 2.19038 R16 2.03558 -0.00011 -0.00021 0.00058 0.00036 2.03594 R17 2.03613 -0.00018 0.00009 -0.00057 -0.00048 2.03565 R18 2.92348 0.00066 0.00008 0.00098 0.00106 2.92454 R19 2.05401 -0.00013 0.00037 -0.00148 -0.00111 2.05290 R20 2.05526 -0.00002 0.00017 -0.00062 -0.00044 2.05481 R21 2.94988 0.00056 0.00057 -0.00083 -0.00027 2.94962 R22 2.86778 -0.00056 -0.00052 0.00083 0.00030 2.86809 R23 2.88937 0.00008 0.00000 0.00012 0.00013 2.88950 R24 2.83236 0.00087 0.00010 0.00109 0.00118 2.83355 R25 2.06001 0.00017 0.00033 -0.00085 -0.00053 2.05949 R26 2.05615 0.00003 -0.00011 0.00041 0.00031 2.05645 R27 2.05706 0.00007 0.00021 -0.00062 -0.00041 2.05664 R28 2.05714 -0.00007 -0.00005 0.00004 -0.00000 2.05714 R29 2.58340 -0.00023 -0.00008 0.00002 -0.00006 2.58334 R30 2.03359 -0.00005 -0.00011 0.00032 0.00021 2.03380 R31 2.77023 0.00011 0.00008 -0.00010 -0.00002 2.77021 R32 2.69800 0.00006 0.00036 -0.00114 -0.00078 2.69721 R33 2.64204 -0.00004 -0.00042 0.00140 0.00098 2.64302 R34 2.64123 -0.00008 -0.00049 0.00159 0.00111 2.64233 R35 2.60994 0.00012 0.00005 -0.00005 0.00000 2.60994 R36 2.04297 -0.00003 0.00018 -0.00067 -0.00049 2.04248 R37 2.64245 -0.00013 -0.00041 0.00126 0.00084 2.64329 R38 2.04149 -0.00004 0.00004 -0.00019 -0.00015 2.04134 R39 2.64022 -0.00009 -0.00034 0.00106 0.00072 2.64094 R40 2.61213 0.00014 0.00011 -0.00024 -0.00013 2.61200 R41 2.04164 -0.00005 0.00001 -0.00009 -0.00009 2.04155 R42 2.04066 0.00000 0.00004 -0.00015 -0.00010 2.04056 R43 2.62867 -0.00020 -0.00031 0.00082 0.00051 2.62918 R44 2.62607 -0.00019 -0.00015 0.00029 0.00014 2.62621 R45 2.61300 -0.00014 0.00002 -0.00022 -0.00020 2.61280 R46 2.03728 0.00006 0.00005 -0.00007 -0.00002 2.03726 R47 2.61274 -0.00007 0.00001 -0.00010 -0.00009 2.61265 R48 2.62203 0.00014 0.00000 0.00017 0.00017 2.62220 R49 2.04028 -0.00002 -0.00003 0.00007 0.00004 2.04032 R50 2.60818 -0.00002 -0.00020 0.00065 0.00045 2.60863 R51 2.04077 -0.00001 0.00005 -0.00019 -0.00014 2.04063 A1 1.56085 0.00037 -0.00008 0.00100 0.00092 1.56177 A2 1.86186 0.00005 0.00129 -0.00426 -0.00297 1.85889 A3 1.91440 0.00047 0.00070 -0.00139 -0.00069 1.91371 A4 2.12251 -0.00053 -0.00127 0.00328 0.00200 2.12451 A5 2.24361 0.00006 0.00058 -0.00183 -0.00124 2.24237 A6 1.78502 -0.00081 -0.00184 0.00446 0.00262 1.78764 A7 1.78629 -0.00066 -0.00117 0.00255 0.00138 1.78767 A8 1.95812 0.00050 0.00065 -0.00104 -0.00039 1.95773 A9 2.01137 0.00091 0.00208 -0.00503 -0.00295 2.00842 A10 2.12191 -0.00050 -0.00108 0.00250 0.00143 2.12334 A11 2.14987 -0.00042 -0.00100 0.00252 0.00152 2.15139 A12 1.92766 0.00009 0.00023 -0.00057 -0.00035 1.92731 A13 2.13639 0.00020 0.00015 0.00015 0.00030 2.13670 A14 2.21908 -0.00028 -0.00037 0.00038 0.00000 2.21908 A15 1.97215 0.00067 0.00085 -0.00122 -0.00037 1.97178 A16 1.88584 -0.00039 0.00039 -0.00152 -0.00114 1.88471 A17 1.88025 -0.00023 -0.00078 0.00085 0.00007 1.88032 A18 1.92727 0.00028 -0.00070 0.00496 0.00426 1.93153 A19 1.89707 -0.00043 -0.00029 -0.00123 -0.00151 1.89556 A20 1.89960 0.00008 0.00053 -0.00200 -0.00147 1.89814 A21 1.91787 -0.00026 0.00113 -0.00377 -0.00264 1.91523 A22 1.92529 0.00094 0.00085 0.00087 0.00172 1.92701 A23 1.86578 -0.00058 -0.00147 0.00189 0.00042 1.86621 A24 1.90190 -0.00035 0.00062 -0.00230 -0.00168 1.90022 A25 1.93812 0.00094 -0.00010 0.00280 0.00271 1.94083 A26 1.91487 -0.00067 -0.00106 0.00060 -0.00046 1.91441 A27 1.93852 -0.00015 -0.00014 0.00176 0.00163 1.94015 A28 1.91521 0.00101 0.00182 -0.00112 0.00070 1.91591 A29 1.88171 -0.00041 -0.00099 0.00026 -0.00073 1.88098 A30 1.91691 -0.00031 -0.00003 0.00105 0.00103 1.91794 A31 1.91387 0.00024 0.00007 -0.00123 -0.00115 1.91272 A32 1.89686 -0.00039 -0.00077 -0.00081 -0.00159 1.89527 A33 1.91524 -0.00006 -0.00068 0.00211 0.00143 1.91667 A34 1.92915 0.00006 0.00088 -0.00283 -0.00194 1.92721 A35 1.92781 0.00001 -0.00032 0.00116 0.00084 1.92864 A36 1.90043 -0.00001 0.00025 -0.00094 -0.00069 1.89975 A37 1.89540 0.00003 -0.00044 0.00164 0.00120 1.89660 A38 1.89519 -0.00003 0.00030 -0.00114 -0.00083 1.89436 A39 1.98581 -0.00062 -0.00035 -0.00003 -0.00038 1.98544 A40 2.14424 -0.00050 -0.00093 0.00209 0.00116 2.14540 A41 2.15312 0.00111 0.00128 -0.00207 -0.00079 2.15233 A42 1.92871 0.00004 0.00020 -0.00073 -0.00053 1.92819 A43 2.11030 -0.00007 0.00030 -0.00122 -0.00091 2.10939 A44 2.24388 0.00004 -0.00053 0.00200 0.00148 2.24535 A45 1.99122 -0.00029 -0.00042 0.00080 0.00037 1.99160 A46 2.08508 0.00013 0.00011 -0.00008 0.00002 2.08511 A47 2.20682 0.00016 0.00031 -0.00071 -0.00040 2.20642 A48 2.11583 0.00001 0.00041 -0.00137 -0.00096 2.11486 A49 2.09121 0.00005 0.00008 -0.00017 -0.00009 2.09112 A50 2.07615 -0.00006 -0.00049 0.00154 0.00105 2.07720 A51 2.10803 0.00003 0.00025 -0.00078 -0.00053 2.10749 A52 2.09602 -0.00001 -0.00047 0.00162 0.00115 2.09717 A53 2.07899 -0.00002 0.00021 -0.00080 -0.00059 2.07840 A54 2.09100 0.00000 0.00052 -0.00180 -0.00127 2.08973 A55 2.10199 -0.00001 0.00047 -0.00164 -0.00117 2.10083 A56 2.09015 0.00000 -0.00100 0.00344 0.00244 2.09260 A57 2.09383 0.00003 0.00039 -0.00126 -0.00087 2.09296 A58 2.09695 -0.00004 0.00064 -0.00229 -0.00164 2.09530 A59 2.09240 0.00000 -0.00103 0.00355 0.00251 2.09492 A60 2.09168 -0.00001 0.00073 -0.00253 -0.00180 2.08987 A61 2.09032 0.00000 -0.00097 0.00334 0.00237 2.09269 A62 2.10119 0.00000 0.00024 -0.00081 -0.00057 2.10062 A63 2.10707 0.00003 0.00001 0.00004 0.00005 2.10712 A64 2.07972 0.00005 -0.00062 0.00230 0.00168 2.08140 A65 2.09637 -0.00008 0.00061 -0.00234 -0.00173 2.09464 A66 2.10210 -0.00024 -0.00067 0.00179 0.00112 2.10321 A67 2.13614 0.00005 0.00020 -0.00055 -0.00036 2.13577 A68 2.04495 0.00019 0.00047 -0.00126 -0.00080 2.04415 A69 2.09029 -0.00008 -0.00004 -0.00008 -0.00012 2.09017 A70 2.08850 0.00003 -0.00049 0.00177 0.00127 2.08978 A71 2.10438 0.00005 0.00052 -0.00167 -0.00114 2.10324 A72 2.07096 -0.00008 0.00039 -0.00153 -0.00114 2.06982 A73 2.07433 0.00002 -0.00000 0.00005 0.00004 2.07438 A74 2.13789 0.00006 -0.00039 0.00149 0.00110 2.13899 A75 2.06429 -0.00005 0.00033 -0.00120 -0.00087 2.06342 A76 2.09626 0.00008 -0.00066 0.00247 0.00181 2.09807 A77 2.12261 -0.00003 0.00032 -0.00125 -0.00092 2.12168 A78 2.07743 -0.00003 -0.00002 0.00002 0.00000 2.07743 A79 2.12348 -0.00001 0.00038 -0.00136 -0.00098 2.12250 A80 2.08227 0.00004 -0.00036 0.00135 0.00099 2.08325 A81 2.07579 -0.00014 0.00035 -0.00147 -0.00112 2.07468 A82 2.05559 0.00023 0.00001 0.00050 0.00051 2.05610 A83 2.15150 -0.00009 -0.00035 0.00106 0.00070 2.15220 A84 3.14134 -0.00011 -0.00079 -0.00070 -0.00149 3.13985 A85 3.14159 0.00012 0.00117 -0.00035 0.00082 3.14242 D1 -0.00145 0.00005 0.00036 0.00082 0.00118 -0.00027 D2 3.13730 -0.00009 -0.00083 -0.00071 -0.00154 3.13576 D3 0.00686 -0.00004 -0.00026 -0.00053 -0.00079 0.00607 D4 -3.11085 -0.00002 0.00063 -0.00291 -0.00227 -3.11312 D5 1.16777 0.00008 -0.00867 0.03893 0.03026 1.19802 D6 -0.92951 0.00008 -0.01070 0.04363 0.03293 -0.89658 D7 -3.01055 0.00071 -0.00903 0.04130 0.03227 -2.97828 D8 0.00678 -0.00005 -0.00015 -0.00083 -0.00098 0.00580 D9 3.07627 0.00000 0.00006 -0.00013 -0.00007 3.07621 D10 -0.00871 0.00002 -0.00002 0.00086 0.00084 -0.00787 D11 -3.13931 0.00009 -0.00080 0.00493 0.00413 -3.13518 D12 -3.07178 -0.00001 -0.00015 -0.00018 -0.00032 -3.07210 D13 0.08080 0.00006 -0.00093 0.00390 0.00297 0.08377 D14 -1.40417 0.00040 -0.00312 0.01959 0.01647 -1.38770 D15 2.74131 -0.00012 -0.00306 0.01517 0.01211 2.75343 D16 0.69166 0.00012 -0.00348 0.01788 0.01440 0.70606 D17 1.65060 0.00047 -0.00288 0.02051 0.01763 1.66823 D18 -0.48711 -0.00004 -0.00282 0.01609 0.01327 -0.47384 D19 -2.53676 0.00019 -0.00324 0.01881 0.01556 -2.52120 D20 -0.00293 0.00006 0.00026 0.00060 0.00086 -0.00207 D21 3.13063 0.00002 0.00011 0.00005 0.00016 3.13079 D22 -0.00205 -0.00005 -0.00027 -0.00012 -0.00038 -0.00244 D23 -3.13547 -0.00000 -0.00011 0.00044 0.00033 -3.13514 D24 0.00634 0.00001 0.00015 -0.00043 -0.00028 0.00606 D25 3.13629 -0.00006 0.00099 -0.00475 -0.00376 3.13253 D26 -0.00441 -0.00005 -0.00036 -0.00087 -0.00123 -0.00564 D27 3.14004 0.00010 0.00084 0.00066 0.00150 3.14154 D28 0.00999 0.00002 0.00015 0.00046 0.00061 0.01060 D29 3.14068 0.00000 0.00006 0.00029 0.00035 3.14103 D30 1.22746 -0.00055 -0.00936 0.00752 -0.00185 1.22561 D31 -2.94432 0.00022 -0.00722 0.00482 -0.00241 -2.94672 D32 -0.83313 -0.00025 -0.00820 0.00583 -0.00237 -0.83550 D33 -2.94132 -0.00040 -0.00878 0.00829 -0.00049 -2.94181 D34 -0.82992 0.00038 -0.00664 0.00559 -0.00105 -0.83096 D35 1.28127 -0.00009 -0.00762 0.00661 -0.00101 1.28026 D36 -0.85870 -0.00039 -0.00872 0.00805 -0.00068 -0.85938 D37 1.25270 0.00038 -0.00658 0.00535 -0.00123 1.25147 D38 -2.91929 -0.00009 -0.00756 0.00637 -0.00120 -2.92049 D39 -0.98113 0.00037 0.00930 0.02483 0.03413 -0.94700 D40 1.14171 0.00057 0.01041 0.02656 0.03697 1.17868 D41 -3.07833 0.00043 0.00992 0.02512 0.03504 -3.04329 D42 -3.08799 0.00033 0.00699 0.03040 0.03738 -3.05061 D43 -0.96516 0.00053 0.00809 0.03213 0.04022 -0.92493 D44 1.09799 0.00039 0.00760 0.03069 0.03829 1.13628 D45 1.06984 -0.00018 0.00738 0.02802 0.03540 1.10524 D46 -3.09051 0.00002 0.00848 0.02976 0.03824 -3.05227 D47 -1.02736 -0.00012 0.00800 0.02831 0.03631 -0.99106 D48 0.07948 -0.00007 -0.00689 -0.00606 -0.01295 0.06653 D49 -3.06544 -0.00025 -0.00637 -0.01393 -0.02031 -3.08575 D50 2.17137 -0.00021 -0.00648 -0.00787 -0.01435 2.15702 D51 -0.97355 -0.00039 -0.00596 -0.01574 -0.02171 -0.99525 D52 -2.00829 -0.00048 -0.00646 -0.00855 -0.01501 -2.02330 D53 1.12998 -0.00066 -0.00595 -0.01641 -0.02237 1.10762 D54 1.01301 0.00046 -0.00083 0.00422 0.00340 1.01641 D55 3.10924 0.00045 -0.00039 0.00263 0.00224 3.11148 D56 -1.07613 0.00045 0.00035 0.00013 0.00048 -1.07565 D57 -1.10883 -0.00051 -0.00301 0.00376 0.00075 -1.10808 D58 0.98740 -0.00052 -0.00258 0.00216 -0.00042 0.98698 D59 3.08521 -0.00051 -0.00183 -0.00034 -0.00218 3.08304 D60 3.09102 0.00001 -0.00209 0.00486 0.00277 3.09379 D61 -1.09594 -0.00000 -0.00166 0.00326 0.00161 -1.09433 D62 1.00188 0.00000 -0.00091 0.00076 -0.00015 1.00173 D63 2.31172 -0.00009 -0.00400 0.01193 0.00793 2.31964 D64 -0.83299 -0.00024 -0.00531 0.01026 0.00495 -0.82805 D65 -1.83574 0.00019 -0.00300 0.01409 0.01109 -1.82465 D66 1.30274 0.00003 -0.00430 0.01242 0.00811 1.31085 D67 0.25798 0.00005 -0.00340 0.01272 0.00933 0.26731 D68 -2.88673 -0.00010 -0.00470 0.01105 0.00635 -2.88038 D69 -0.01089 0.00002 0.00012 0.00016 0.00029 -0.01060 D70 -3.14069 0.00004 0.00023 0.00034 0.00057 -3.14012 D71 3.10449 0.00000 -0.00084 0.00271 0.00187 3.10637 D72 -0.02530 0.00001 -0.00073 0.00289 0.00215 -0.02315 D73 2.88402 0.00004 -0.00175 0.00767 0.00592 2.88994 D74 -0.25799 0.00004 -0.00184 0.00785 0.00601 -0.25198 D75 -0.26994 0.00003 -0.00186 0.00750 0.00563 -0.26431 D76 2.87123 0.00002 -0.00195 0.00767 0.00572 2.87696 D77 3.13076 0.00000 -0.00032 0.00116 0.00084 3.13160 D78 -0.02995 0.00001 -0.00099 0.00359 0.00260 -0.02735 D79 -0.01042 0.00001 -0.00023 0.00099 0.00075 -0.00967 D80 3.11206 0.00001 -0.00091 0.00341 0.00251 3.11457 D81 -3.13412 -0.00000 0.00041 -0.00146 -0.00105 -3.13517 D82 0.00006 -0.00001 0.00030 -0.00130 -0.00099 -0.00093 D83 0.00706 -0.00001 0.00033 -0.00129 -0.00096 0.00610 D84 3.14125 -0.00002 0.00022 -0.00112 -0.00091 3.14034 D85 0.00631 -0.00000 -0.00007 0.00018 0.00011 0.00642 D86 3.13850 -0.00000 -0.00025 0.00082 0.00057 3.13906 D87 -3.11636 -0.00001 0.00061 -0.00225 -0.00164 -3.11800 D88 0.01584 -0.00001 0.00042 -0.00161 -0.00119 0.01465 D89 3.14034 -0.00001 0.00023 -0.00102 -0.00078 3.13956 D90 0.00126 -0.00000 0.00028 -0.00108 -0.00080 0.00046 D91 0.00809 -0.00001 0.00041 -0.00162 -0.00121 0.00687 D92 -3.13100 -0.00000 0.00045 -0.00168 -0.00123 -3.13222 D93 3.13954 0.00001 -0.00014 0.00072 0.00058 3.14012 D94 0.00075 0.00001 -0.00032 0.00134 0.00102 0.00177 D95 -0.00457 0.00001 -0.00018 0.00078 0.00060 -0.00397 D96 3.13983 0.00001 -0.00037 0.00141 0.00104 3.14087 D97 0.00035 -0.00000 -0.00012 0.00041 0.00029 0.00063 D98 -3.13377 0.00001 -0.00000 0.00022 0.00022 -3.13355 D99 3.13911 -0.00000 0.00006 -0.00021 -0.00015 3.13896 D100 0.00500 0.00001 0.00018 -0.00040 -0.00022 0.00478 D101 3.13370 -0.00002 0.00039 -0.00276 -0.00237 3.13133 D102 -0.01408 -0.00009 -0.00133 0.00148 0.00014 -0.01394 D103 -0.00474 0.00015 -0.00010 0.00471 0.00461 -0.00013 D104 3.13066 0.00008 -0.00182 0.00894 0.00712 3.13778 D105 0.03409 -0.00023 -0.00067 -0.00174 -0.00241 0.03168 D106 -3.13438 0.00005 -0.00011 0.00246 0.00235 -3.13203 D107 -3.11072 -0.00040 -0.00018 -0.00936 -0.00953 -3.12026 D108 0.00399 -0.00013 0.00039 -0.00516 -0.00477 -0.00078 D109 -3.13986 -0.00006 0.00018 -0.00215 -0.00197 3.14135 D110 0.00010 -0.00007 -0.00025 -0.00121 -0.00146 -0.00137 D111 0.00798 0.00001 0.00192 -0.00643 -0.00451 0.00347 D112 -3.13525 -0.00001 0.00149 -0.00549 -0.00400 -3.13925 D113 -3.13774 -0.00005 -0.00011 -0.00123 -0.00133 -3.13907 D114 -0.00353 0.00001 -0.00063 0.00238 0.00176 -0.00178 D115 0.00549 -0.00004 0.00032 -0.00217 -0.00185 0.00365 D116 3.13970 0.00003 -0.00020 0.00144 0.00124 3.14094 D117 -0.00618 0.00006 -0.00004 0.00183 0.00180 -0.00439 D118 3.13059 0.00012 -0.00029 0.00413 0.00383 3.13442 D119 -3.14027 -0.00001 0.00049 -0.00185 -0.00135 3.14157 D120 -0.00350 0.00005 0.00024 0.00045 0.00069 -0.00281 D121 3.11654 0.00028 0.00024 0.00601 0.00626 3.12280 D122 0.00153 0.00002 -0.00032 0.00189 0.00157 0.00310 D123 -0.02035 0.00023 0.00049 0.00378 0.00427 -0.01608 D124 -3.13535 -0.00003 -0.00007 -0.00034 -0.00042 -3.13577 Item Value Threshold Converged? Maximum Force 0.001112 0.000002 NO RMS Force 0.000283 0.000001 NO Maximum Displacement 0.195124 0.000006 NO RMS Displacement 0.050188 0.000004 NO Predicted change in Energy=-9.838283D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.915317 8.043138 6.655901 2 9 0 -1.743445 11.000036 3.061243 3 9 0 2.282749 9.288974 -0.121905 4 8 0 1.182650 8.284417 4.422065 5 7 0 1.108501 11.223549 5.015248 6 7 0 2.380512 10.994703 5.402002 7 7 0 2.231627 12.949889 4.284046 8 7 0 -0.471956 7.323090 6.495355 9 7 0 3.567061 4.103539 12.079365 10 6 0 3.012310 12.056654 4.941954 11 6 0 1.041847 12.387349 4.347521 12 6 0 0.061963 10.259372 5.243306 13 6 0 0.066125 9.107495 4.209753 14 6 0 -1.252443 8.286468 4.363393 15 6 0 -1.246472 7.057270 3.453972 16 6 0 -1.423081 7.863426 5.791771 17 6 0 -2.182631 7.341910 8.035979 18 6 0 -0.878437 7.025130 7.776100 19 6 0 2.815071 4.601001 11.350971 20 6 0 0.069796 6.408392 8.708538 21 6 0 -0.191801 6.361438 10.081681 22 6 0 0.702279 5.767784 10.950984 23 6 0 1.887143 5.213270 10.455834 24 6 0 2.163201 5.261468 9.086693 25 6 0 1.259252 5.854395 8.225403 26 6 0 0.173824 9.641510 2.793165 27 6 0 1.203357 9.222006 1.956623 28 6 0 1.279697 9.709197 0.664922 29 6 0 0.363357 10.609638 0.154049 30 6 0 -0.666485 11.037673 0.979679 31 6 0 -0.739521 10.547935 2.268244 32 1 0 4.070075 12.194814 5.092867 33 1 0 0.117944 12.773078 3.950013 34 1 0 1.033414 7.829531 5.266810 35 1 0 -2.083256 8.937598 4.092247 36 1 0 -2.745369 7.184354 8.939745 37 1 0 -1.093616 6.806104 10.478167 38 1 0 0.495114 5.737042 12.010719 39 1 0 3.079271 4.833138 8.706581 40 1 0 1.464619 5.887470 7.165810 41 1 0 1.937493 8.522063 2.321807 42 1 0 0.459549 10.966036 -0.860574 43 1 0 -1.408208 11.744765 0.639157 44 1 0 -0.888289 10.785592 5.227155 45 1 0 0.210912 9.837005 6.234150 46 1 0 -0.390149 6.428346 3.689360 47 1 0 -2.157115 6.477705 3.592885 48 1 0 -1.182480 7.356251 2.409202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.799802 0.000000 3 F 8.631956 5.410213 0.000000 4 O 4.673497 4.217636 4.781947 0.000000 5 N 5.384967 3.464345 5.613535 2.999310 0.000000 6 N 6.191107 4.741962 5.782095 3.121026 1.349059 7 N 7.496195 4.593297 5.728640 4.783935 2.185479 8 N 2.552305 5.189387 7.432444 2.821418 4.461181 9 N 9.325000 12.533542 13.319504 9.044302 10.326704 10 C 7.360890 5.222138 5.816784 4.224656 2.079405 11 C 6.313473 3.367046 5.578130 4.106024 1.343403 12 C 3.971312 2.927368 5.887194 2.414710 1.441142 13 C 4.000687 2.859254 4.869252 1.403268 2.492599 14 C 2.842526 3.049611 5.798319 2.435801 3.824319 15 C 3.742904 3.993322 5.497527 2.888551 5.034020 16 C 1.733721 4.170940 7.122986 2.973746 4.278122 17 C 1.712649 6.190539 9.501671 5.027307 5.918065 18 C 2.537728 6.227198 8.803213 4.133211 5.403420 19 C 8.168803 11.421353 12.405133 8.015116 9.322656 20 C 3.974495 7.500865 9.548384 4.809550 6.156707 21 C 4.688456 8.556328 10.899864 6.133370 7.141405 22 C 6.059041 9.777834 11.726276 7.013629 8.072382 23 C 6.746204 10.067165 11.342682 6.806954 8.144306 24 C 6.279951 9.192339 10.051536 5.644330 7.296264 25 C 4.967994 7.884311 9.084130 4.514007 6.257447 26 C 5.197915 2.365033 3.615173 2.347924 2.883421 27 C 6.358965 3.614585 2.343043 2.637785 3.656550 28 C 7.501048 4.067924 1.342311 4.019395 4.609544 29 C 7.720798 3.611483 2.346140 4.928880 4.956146 30 C 6.800294 2.343965 3.601308 4.780141 4.412589 31 C 5.500876 1.356874 4.053629 3.668406 3.379004 32 H 8.274975 6.273118 6.231555 4.906975 3.117740 33 H 6.236573 2.719992 5.779782 4.637296 2.125316 34 H 4.191382 4.756845 5.720931 0.970972 3.404156 35 H 2.839843 2.330685 6.078202 3.346874 4.032966 36 H 2.445881 7.079553 10.574729 6.086781 6.824155 37 H 4.411186 8.545297 11.398509 6.636503 7.362515 38 H 6.754494 10.620893 12.767632 8.034270 8.911488 39 H 7.102427 9.651894 9.921244 5.819414 7.638536 40 H 4.908233 7.299142 8.083956 3.654175 5.764154 41 H 6.524072 4.498492 2.584392 2.244404 3.903828 42 H 8.742451 4.498332 2.585000 5.968268 5.917155 43 H 7.223201 2.556073 4.498142 5.744296 5.075003 44 H 3.697461 2.338472 6.395919 3.345569 2.055208 45 H 3.628931 3.903779 6.707629 2.576521 2.052777 46 H 4.217155 4.808980 5.463818 2.540778 5.195950 47 H 3.522431 4.572225 6.435471 3.886615 5.933834 48 H 4.637779 3.743931 4.706350 3.241442 5.195773 6 7 8 9 10 6 N 0.000000 7 N 2.257153 0.000000 8 N 4.776268 6.622697 0.000000 9 N 9.668672 11.866266 7.606598 0.000000 10 C 1.318542 1.356531 6.079457 10.700581 0.000000 11 C 2.200776 1.317595 5.705393 11.609463 2.084571 12 C 2.437533 3.586991 3.236425 9.844373 3.467793 13 C 3.215493 4.411225 2.949170 9.961271 4.232453 14 C 4.648829 5.821730 2.466276 10.013029 5.721640 15 C 5.696773 6.892689 3.149690 10.309803 6.733882 16 C 4.942078 6.442223 1.300627 8.864090 6.162633 17 C 6.411163 8.063009 2.302236 7.739184 7.667413 18 C 5.658144 7.547828 1.376341 6.842239 6.963227 19 C 8.744055 10.953801 6.464621 1.159101 9.833675 20 C 6.107932 8.187846 2.455270 5.376400 7.399217 21 C 7.069890 9.104574 3.723573 4.818495 8.313761 22 C 7.805662 9.918145 4.863172 3.499990 8.999699 23 C 7.694778 9.902772 5.069722 2.586403 8.860067 24 C 6.818663 9.065424 4.231947 3.502528 8.004649 25 C 5.970895 8.174707 2.854333 4.821255 7.233413 26 C 3.675137 4.171648 4.415690 11.332109 4.302002 27 C 4.049541 4.513463 5.197369 11.586877 4.496637 28 C 5.030332 4.950385 6.538787 12.920717 5.177403 29 C 5.635442 5.101381 7.191058 13.957300 5.659933 30 C 5.370566 4.793169 6.652718 13.755296 5.501953 31 C 4.444620 4.319787 5.323503 12.503399 4.847803 32 H 2.095341 2.145745 6.806667 10.702005 1.077372 33 H 3.223368 2.147207 6.043932 12.375123 3.142382 34 H 3.442567 5.349729 2.007970 8.167821 4.678689 35 H 5.086488 5.895208 3.313284 10.912757 6.034510 36 H 7.301304 8.926781 3.341062 7.693855 8.536540 37 H 7.441866 9.336512 4.064053 5.620463 8.664673 38 H 8.652911 10.711774 5.819795 3.479929 9.810261 39 H 7.026621 9.282185 4.868326 3.485101 8.145925 40 H 5.480302 7.666200 2.502166 5.634332 6.737931 41 H 3.974647 4.852065 4.966033 10.834611 4.529209 42 H 6.550632 5.791636 8.261261 14.973059 6.432368 43 H 6.132021 5.290174 7.397488 14.629422 6.176756 44 H 3.280146 3.912481 3.710874 10.557119 4.112373 45 H 2.596132 4.192403 2.618073 8.848893 3.800585 46 H 5.609039 7.053927 2.946332 9.563285 6.695041 47 H 6.653287 7.850345 3.461036 10.508244 7.724481 48 H 5.906784 6.816154 4.147600 11.253902 6.790058 11 12 13 14 15 11 C 0.000000 12 C 2.508165 0.000000 13 C 3.424683 1.547601 0.000000 14 C 4.699069 2.528687 1.560870 0.000000 15 C 5.868951 3.894506 2.549028 1.529056 0.000000 16 C 5.350478 2.871712 2.503642 1.499449 2.479190 17 C 7.032670 4.620478 4.776422 3.904527 4.685318 18 C 6.648010 4.214228 4.236422 3.657516 4.337888 19 C 10.621669 8.769283 8.880438 8.885583 9.213685 20 C 7.463999 5.180535 5.246355 4.914852 5.455646 21 C 8.409167 6.218373 6.487441 6.126135 6.747077 22 C 9.356264 7.291225 7.550004 7.318543 7.852745 23 C 9.460096 7.480967 7.582521 7.511284 7.889611 24 C 8.631070 6.645741 6.555471 6.567101 6.824832 25 C 7.600311 5.452543 5.303928 5.209483 5.521967 26 C 3.272479 2.529320 1.517727 2.517140 3.021954 27 C 3.970123 3.630591 2.526461 3.563528 3.595803 28 C 4.559672 4.769399 3.794816 4.702614 4.603591 29 C 4.604978 5.110192 4.335150 5.072131 5.108852 30 C 4.010285 4.394873 3.833496 4.400227 4.722512 31 C 3.298501 3.094615 2.548213 3.125216 3.721249 32 H 3.124544 4.453485 5.132547 6.643531 7.572715 33 H 1.077217 2.827448 3.675139 4.709407 5.897300 34 H 4.649610 2.616944 1.919950 2.500019 3.013412 35 H 4.661782 2.770196 2.159285 1.089835 2.154817 36 H 7.905864 5.567810 5.828876 4.938267 5.688282 37 H 8.561268 6.376848 6.777493 6.293422 7.030346 38 H 10.161206 8.150887 8.508763 8.248341 8.831424 39 H 8.956484 7.109320 6.897147 7.039355 7.158821 40 H 7.097176 4.977649 4.589402 4.581611 4.743015 41 H 4.454900 3.882140 2.721964 3.794638 3.683077 42 H 5.429867 6.157499 5.414534 6.115622 6.066652 43 H 4.490841 5.056281 4.677393 5.084684 5.470095 44 H 2.657970 1.086346 2.182205 2.669141 4.144015 45 H 3.279341 1.087360 2.156694 2.836425 4.192885 46 H 6.163887 4.158835 2.767099 2.156500 1.088229 47 H 6.762154 4.684997 3.498445 2.164194 1.088330 48 H 5.832381 4.243689 2.804970 2.165424 1.088590 16 17 18 19 20 16 C 0.000000 17 C 2.425977 0.000000 18 C 2.221922 1.367044 0.000000 19 C 7.714275 6.593844 5.683142 0.000000 20 C 3.585155 2.529273 1.465931 4.217303 0.000000 21 C 4.709070 3.018216 2.495528 3.708303 1.398628 22 C 5.960398 4.392930 3.762908 2.446479 2.416398 23 C 6.303522 5.191326 4.255848 1.427303 2.790002 24 C 5.521604 4.931379 3.752296 2.447060 2.416771 25 C 4.141700 3.754350 2.478349 3.709547 1.398263 26 C 3.834492 6.190973 5.725586 10.277109 6.742071 27 C 4.842756 7.208208 6.559455 10.592690 7.402010 28 C 6.082472 8.480816 7.901304 11.943311 8.778322 29 C 6.520503 8.904209 8.513896 12.941626 9.534985 30 C 5.814166 8.108560 7.895364 12.693135 9.039227 31 C 4.482086 6.754846 6.539566 11.423532 7.698584 32 H 7.030232 8.444462 7.642849 9.919924 7.909361 33 H 5.465484 7.175330 6.976433 11.350397 7.947019 34 H 2.512190 4.271888 3.255576 7.114403 3.846257 35 H 2.116143 4.255481 4.322024 9.771835 5.687061 36 H 3.481282 1.076239 2.205642 6.588339 2.929288 37 H 4.815473 2.727146 2.719456 4.571881 2.154829 38 H 6.846626 5.054154 4.634416 2.666094 3.396469 39 H 6.160351 5.867815 4.618883 2.667675 3.396817 40 H 3.759148 4.021819 2.675189 4.581954 2.144039 41 H 4.875235 7.142825 6.318195 9.882847 6.981850 42 H 7.577875 9.963135 9.587131 13.970826 10.606221 43 H 6.450926 8.642791 8.572722 13.550365 9.786536 44 H 3.023880 4.628582 4.542939 9.458602 5.674314 45 H 2.600124 3.898864 3.386876 7.770408 4.230591 46 H 2.747096 4.789645 4.158849 8.503700 5.040248 47 H 2.700764 4.526432 4.408399 9.403858 5.579771 48 H 3.428832 5.714992 5.385692 10.174824 6.492170 21 22 23 24 25 21 C 0.000000 22 C 1.381120 0.000000 23 C 2.404223 1.398771 0.000000 24 C 2.783159 2.422030 1.397526 0.000000 25 C 2.410066 2.783256 2.404186 1.382211 0.000000 26 C 8.000939 9.046272 9.014504 7.921546 6.710411 27 C 8.726162 9.647864 9.422002 8.212495 7.116287 28 C 10.101888 11.030468 10.790936 9.564993 8.486506 29 C 10.812645 11.837747 11.729003 10.565723 9.410724 30 C 10.243972 11.360994 11.412371 10.348689 9.114569 31 C 8.881248 10.015918 10.119024 9.102955 7.842969 32 H 8.779530 9.325573 9.070202 8.225454 7.610152 33 H 8.877073 9.921149 10.129485 9.326996 8.212778 34 H 5.180679 6.055600 5.873640 4.739502 3.564469 35 H 6.788779 8.052900 8.374361 7.516038 6.145037 36 H 2.915805 4.235331 5.257743 5.273817 4.279728 37 H 1.080832 2.127652 3.379725 3.863801 3.393624 38 H 2.140773 1.080231 2.151685 3.399796 3.863457 39 H 3.863485 3.400147 2.150711 1.080340 2.141720 40 H 3.386839 3.863034 3.384869 2.137683 1.079818 41 H 8.331737 9.141910 8.781404 7.513063 6.513748 42 H 11.889471 12.907116 12.774718 11.592784 10.455782 43 H 10.937144 12.104224 12.242831 11.231606 9.968095 44 H 6.604897 7.776280 8.129753 7.397538 6.157770 45 H 5.200504 6.248882 6.481612 5.734455 4.574417 46 H 6.395748 7.372987 7.242075 6.083783 4.860621 47 H 6.780889 7.926017 8.065661 7.094103 5.789672 48 H 7.799874 8.890308 8.874865 7.756970 6.484275 26 27 28 29 30 26 C 0.000000 27 C 1.391303 0.000000 28 C 2.399365 1.382632 0.000000 29 C 2.817469 2.424953 1.382557 0.000000 30 C 2.438057 2.783411 2.377298 1.387607 0.000000 31 C 1.389729 2.372756 2.711339 2.385366 1.380427 32 H 5.195071 5.185719 5.794065 6.375301 6.379051 33 H 3.338882 4.214479 4.639919 4.376076 3.528433 34 H 3.184507 3.595164 4.977064 5.858182 5.617947 35 H 2.697687 3.929835 4.863267 4.928594 4.013183 36 H 7.234622 8.276984 9.541943 9.929009 9.084739 37 H 8.288859 9.150376 10.505253 11.098516 10.407204 38 H 10.015558 10.664494 12.046605 12.819524 12.293488 39 H 8.156627 8.266992 9.575108 10.671924 10.593959 40 H 5.905844 6.190559 7.543297 8.525048 8.326729 41 H 2.141464 1.078070 2.141787 3.396329 3.861386 42 H 3.896898 3.395804 2.139959 1.079690 2.158614 43 H 3.400919 3.862680 3.371799 2.159232 1.079854 44 H 2.891593 4.185231 5.164567 5.228191 4.260727 45 H 3.446734 4.434006 5.672295 6.130892 5.460851 46 H 3.383143 3.653242 4.764408 5.527151 5.353936 47 H 4.010298 4.636951 5.552223 5.937276 5.462978 48 H 2.685032 3.062367 3.826380 4.249690 3.982796 31 32 33 34 35 31 C 0.000000 32 H 5.815747 0.000000 33 H 2.918022 4.154497 0.000000 34 H 4.418644 5.320457 5.197182 0.000000 35 H 2.779532 7.033788 4.424525 3.510134 0.000000 36 H 7.736022 9.292656 8.020588 5.309040 5.197163 37 H 9.029370 9.203443 8.926895 5.721005 6.804604 38 H 10.935485 10.116316 10.706215 7.081567 8.921533 39 H 9.417763 8.260442 9.717873 4.999593 8.049245 40 H 7.110859 7.132186 7.717932 2.750225 5.597989 41 H 3.357593 5.071072 4.902340 3.157531 4.412884 42 H 3.376696 7.070307 5.150130 6.907374 5.925441 43 H 2.129194 7.074579 3.787919 6.534963 4.501078 44 H 2.972165 5.156483 2.567819 3.526019 2.476094 45 H 4.139705 4.664218 3.721082 2.375334 3.264948 46 H 4.371801 7.423987 6.370378 2.545231 3.053731 47 H 4.508993 8.585637 6.703369 3.848237 2.511153 48 H 3.225358 7.629095 5.779898 3.646930 2.478850 36 37 38 39 40 36 H 0.000000 37 H 2.288690 0.000000 38 H 4.693220 2.452686 0.000000 39 H 6.285619 4.944097 4.290949 0.000000 40 H 4.748974 4.284876 4.943249 2.468338 0.000000 41 H 8.216798 8.868954 10.183900 7.461713 5.534352 42 H 10.982662 12.177208 13.892941 11.662154 9.551169 43 H 9.564785 11.013421 13.001068 11.532189 9.228121 44 H 5.495543 6.591784 8.568454 7.954850 5.769415 45 H 4.805871 5.375857 7.089374 6.275276 4.247187 46 H 5.803892 6.835603 8.396822 6.305083 3.977237 47 H 5.425340 6.974668 8.856796 7.501615 5.121633 48 H 6.717154 8.088186 9.880550 8.011591 5.638241 41 42 43 44 45 41 H 0.000000 42 H 4.276081 0.000000 43 H 4.940732 2.518755 0.000000 44 H 4.642160 6.237761 4.715936 0.000000 45 H 4.473990 7.188299 6.129033 1.766946 0.000000 46 H 3.416397 6.481860 6.213250 4.647424 4.296067 47 H 4.749827 6.842904 6.085005 4.778979 4.885563 48 H 3.331815 5.139868 4.737412 4.448347 4.767170 46 47 48 46 H 0.000000 47 H 1.770286 0.000000 48 H 1.768501 1.767161 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2397783 0.0707954 0.0656773 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.7473291935 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.7074998350 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-65150.chk" B after Tr= 0.023129 0.000556 0.001699 Rot= 1.000000 0.000152 0.000403 -0.000519 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= 39792492. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 821. Iteration 1 A*A^-1 deviation from orthogonality is 2.83D-15 for 3578 3327. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2528. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 3379 3000. Error on total polarization charges = 0.00511 SCF Done: E(RPW6B95D3) = -1797.54772872 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 -0.000010219 0.000181563 -0.000363994 2 9 0.000132802 0.000580655 0.000524174 3 9 -0.000616968 0.000195807 0.000391432 4 8 -0.000514877 -0.000308460 0.000002778 5 7 0.001471930 -0.000137048 0.000424747 6 7 0.000138188 -0.001881315 0.000981534 7 7 -0.000941627 0.000731889 -0.000524508 8 7 -0.000686903 -0.000531827 -0.000092617 9 7 -0.000345170 0.000188866 -0.000341708 10 6 -0.003275424 -0.000191805 -0.000570666 11 6 0.001883372 0.001139272 -0.000121715 12 6 0.001510904 0.000429071 -0.000078176 13 6 0.000008018 -0.000071758 0.000240703 14 6 0.000236148 -0.000099492 0.000117800 15 6 -0.000048941 0.000015275 0.000158258 16 6 -0.000414753 -0.000260391 -0.000043224 17 6 0.000129742 0.000044932 -0.000112355 18 6 0.000433018 -0.000342628 0.000138785 19 6 0.000620705 -0.000360364 0.000678144 20 6 0.000233239 -0.000079835 0.000060774 21 6 0.000379777 -0.000248095 -0.000580708 22 6 0.000323787 -0.000077475 -0.000641412 23 6 -0.000007676 -0.000030963 0.000066998 24 6 -0.000589427 0.000192997 0.000494424 25 6 -0.000467332 0.000269539 0.000255615 26 6 0.000046095 -0.000765527 -0.000249516 27 6 -0.000149902 -0.000002726 0.000237415 28 6 0.000594699 -0.000024761 -0.000359378 29 6 -0.000014434 -0.000131440 0.000034181 30 6 0.000048294 -0.000218312 0.000164475 31 6 0.000165423 0.000165979 -0.000016181 32 1 -0.000297496 -0.000101646 -0.000032556 33 1 -0.000075746 0.000137717 -0.000426461 34 1 0.000272690 0.000865702 -0.000073262 35 1 0.000043869 -0.000012258 0.000124915 36 1 0.000121565 -0.000007316 -0.000104309 37 1 -0.000115832 0.000131659 -0.000065088 38 1 0.000250231 -0.000115916 0.000027931 39 1 0.000013799 -0.000013157 0.000235316 40 1 -0.000153839 0.000086000 0.000014001 41 1 0.000089871 0.000067138 0.000186655 42 1 0.000105639 -0.000033656 0.000065153 43 1 -0.000053745 0.000036813 0.000089150 44 1 -0.000536505 0.000435957 -0.000550841 45 1 0.000169595 0.000164056 -0.000178861 46 1 -0.000137975 0.000073934 -0.000164426 47 1 -0.000166466 -0.000188199 -0.000052423 48 1 0.000197855 0.000101546 0.000029023 ------------------------------------------------------------------- Cartesian Forces: Max 0.003275424 RMS 0.000510235 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002373045 RMS 0.000462930 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= 8.17D-05 DEPred=-9.84D-05 R=-8.31D-01 Trust test=-8.31D-01 RLast= 1.41D-01 DXMaxT set to 1.50D-01 ITU= -1 0 0 Eigenvalues --- 0.00223 0.00351 0.00380 0.00670 0.00831 Eigenvalues --- 0.01197 0.01258 0.01306 0.01490 0.01698 Eigenvalues --- 0.01720 0.01728 0.01758 0.01782 0.01846 Eigenvalues --- 0.02048 0.02121 0.02125 0.02185 0.02193 Eigenvalues --- 0.02223 0.02227 0.02227 0.02241 0.02256 Eigenvalues --- 0.02262 0.02265 0.02281 0.02293 0.02297 Eigenvalues --- 0.02301 0.02317 0.02318 0.02392 0.02485 Eigenvalues --- 0.02540 0.02576 0.02737 0.04264 0.04556 Eigenvalues --- 0.05043 0.05211 0.05461 0.05624 0.05691 Eigenvalues --- 0.05914 0.06625 0.07223 0.09566 0.12723 Eigenvalues --- 0.15114 0.15996 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16004 0.16036 0.16856 Eigenvalues --- 0.17279 0.17888 0.19084 0.21986 0.22354 Eigenvalues --- 0.22387 0.22737 0.23350 0.23495 0.23691 Eigenvalues --- 0.23751 0.24532 0.24684 0.24950 0.24989 Eigenvalues --- 0.24997 0.24998 0.24999 0.25000 0.25000 Eigenvalues --- 0.26455 0.26580 0.28173 0.29505 0.29837 Eigenvalues --- 0.31150 0.32239 0.33410 0.34458 0.34904 Eigenvalues --- 0.34978 0.35024 0.35056 0.35213 0.35669 Eigenvalues --- 0.35845 0.35950 0.35960 0.35996 0.36003 Eigenvalues --- 0.36045 0.36220 0.36272 0.36338 0.36464 Eigenvalues --- 0.36935 0.39400 0.41354 0.42151 0.42922 Eigenvalues --- 0.43612 0.43829 0.44691 0.46074 0.46529 Eigenvalues --- 0.47123 0.47317 0.47469 0.47826 0.47943 Eigenvalues --- 0.48471 0.48836 0.49060 0.49637 0.52463 Eigenvalues --- 0.52663 0.53543 0.54494 0.56418 0.60216 Eigenvalues --- 0.63338 0.65511 1.28618 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-2.92487034D-04. EnCoef did 2 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.36152 0.32339 0.31509 Iteration 1 RMS(Cart)= 0.05091479 RMS(Int)= 0.00022961 Iteration 2 RMS(Cart)= 0.00067585 RMS(Int)= 0.00000163 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000163 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27626 -0.00036 0.00086 -0.00125 -0.00039 3.27587 R2 3.23644 0.00037 0.00091 -0.00046 0.00045 3.23689 R3 2.56412 0.00040 0.00119 -0.00081 0.00038 2.56451 R4 2.53660 -0.00075 -0.00267 0.00211 -0.00056 2.53604 R5 2.65179 -0.00053 -0.00245 0.00191 -0.00053 2.65126 R6 1.83487 -0.00051 -0.00179 0.00155 -0.00024 1.83463 R7 2.54935 -0.00158 -0.00098 -0.00011 -0.00109 2.54826 R8 2.53866 0.00122 0.00252 -0.00150 0.00102 2.53969 R9 2.72336 -0.00095 -0.00297 0.00209 -0.00087 2.72249 R10 2.49168 -0.00003 -0.00027 0.00019 -0.00007 2.49161 R11 2.56347 -0.00003 -0.00006 -0.00003 -0.00009 2.56338 R12 2.48989 -0.00237 -0.00314 0.00157 -0.00157 2.48832 R13 2.45783 0.00007 -0.00054 0.00069 0.00015 2.45798 R14 2.60091 -0.00017 -0.00039 0.00029 -0.00010 2.60081 R15 2.19038 -0.00052 -0.00043 0.00027 -0.00016 2.19022 R16 2.03594 -0.00031 -0.00038 0.00003 -0.00035 2.03559 R17 2.03565 0.00027 0.00037 -0.00023 0.00015 2.03579 R18 2.92454 -0.00019 -0.00062 0.00088 0.00026 2.92480 R19 2.05290 0.00069 0.00097 -0.00039 0.00058 2.05348 R20 2.05481 -0.00020 0.00040 -0.00052 -0.00011 2.05470 R21 2.94962 0.00069 0.00057 0.00068 0.00125 2.95086 R22 2.86809 -0.00102 -0.00056 -0.00083 -0.00139 2.86670 R23 2.88950 0.00001 -0.00008 0.00013 0.00006 2.88955 R24 2.83355 -0.00005 -0.00069 0.00115 0.00046 2.83401 R25 2.05949 -0.00007 0.00056 -0.00043 0.00013 2.05962 R26 2.05645 -0.00019 -0.00027 0.00011 -0.00016 2.05629 R27 2.05664 0.00023 0.00041 -0.00013 0.00028 2.05693 R28 2.05714 0.00001 -0.00003 -0.00001 -0.00004 2.05709 R29 2.58334 0.00005 -0.00002 -0.00007 -0.00009 2.58325 R30 2.03380 -0.00015 -0.00021 0.00004 -0.00017 2.03363 R31 2.77021 0.00025 0.00007 0.00019 0.00026 2.77047 R32 2.69721 0.00046 0.00075 -0.00031 0.00044 2.69766 R33 2.64302 -0.00053 -0.00092 0.00047 -0.00045 2.64257 R34 2.64233 -0.00073 -0.00105 0.00044 -0.00061 2.64173 R35 2.60994 0.00025 0.00004 0.00016 0.00020 2.61013 R36 2.04248 0.00013 0.00044 -0.00030 0.00014 2.04262 R37 2.64329 -0.00068 -0.00083 0.00024 -0.00059 2.64271 R38 2.04134 -0.00002 0.00012 -0.00014 -0.00002 2.04132 R39 2.64094 -0.00051 -0.00070 0.00026 -0.00044 2.64050 R40 2.61200 0.00034 0.00016 0.00012 0.00028 2.61228 R41 2.04155 -0.00007 0.00006 -0.00013 -0.00007 2.04148 R42 2.04056 -0.00004 0.00010 -0.00011 -0.00002 2.04054 R43 2.62918 -0.00047 -0.00054 0.00009 -0.00046 2.62872 R44 2.62621 -0.00024 -0.00019 -0.00007 -0.00027 2.62594 R45 2.61280 -0.00010 0.00014 -0.00025 -0.00010 2.61269 R46 2.03726 0.00008 0.00005 0.00006 0.00011 2.03736 R47 2.61265 -0.00007 0.00006 -0.00012 -0.00005 2.61260 R48 2.62220 0.00012 -0.00011 0.00024 0.00014 2.62233 R49 2.04032 -0.00006 -0.00005 -0.00002 -0.00007 2.04025 R50 2.60863 -0.00031 -0.00043 0.00018 -0.00024 2.60838 R51 2.04063 0.00003 0.00013 -0.00009 0.00004 2.04067 A1 1.56177 -0.00021 -0.00064 0.00063 -0.00001 1.56176 A2 1.85889 -0.00030 0.00280 -0.00286 -0.00006 1.85883 A3 1.91371 0.00111 0.00093 0.00087 0.00181 1.91551 A4 2.12451 -0.00044 -0.00218 0.00089 -0.00128 2.12323 A5 2.24237 -0.00068 0.00120 -0.00175 -0.00055 2.24182 A6 1.78764 -0.00230 -0.00296 -0.00074 -0.00371 1.78394 A7 1.78767 -0.00142 -0.00170 -0.00092 -0.00262 1.78505 A8 1.95773 0.00038 0.00070 0.00029 0.00100 1.95872 A9 2.00842 0.00235 0.00335 0.00075 0.00410 2.01252 A10 2.12334 -0.00123 -0.00167 -0.00054 -0.00221 2.12113 A11 2.15139 -0.00111 -0.00168 -0.00021 -0.00189 2.14950 A12 1.92731 0.00026 0.00038 0.00004 0.00042 1.92773 A13 2.13670 0.00010 -0.00009 0.00061 0.00053 2.13723 A14 2.21908 -0.00035 -0.00026 -0.00067 -0.00093 2.21815 A15 1.97178 -0.00011 0.00083 -0.00039 0.00044 1.97222 A16 1.88471 -0.00018 0.00100 -0.00265 -0.00165 1.88306 A17 1.88032 0.00012 -0.00059 0.00093 0.00034 1.88066 A18 1.93153 -0.00033 -0.00321 0.00222 -0.00099 1.93053 A19 1.89556 0.00034 0.00076 0.00004 0.00080 1.89636 A20 1.89814 0.00019 0.00131 -0.00018 0.00114 1.89927 A21 1.91523 0.00028 0.00248 -0.00077 0.00171 1.91693 A22 1.92701 -0.00030 -0.00050 0.00283 0.00233 1.92934 A23 1.86621 0.00024 -0.00130 -0.00065 -0.00195 1.86426 A24 1.90022 0.00105 0.00151 0.00078 0.00229 1.90251 A25 1.94083 -0.00123 -0.00179 -0.00054 -0.00233 1.93850 A26 1.91441 -0.00007 -0.00046 -0.00166 -0.00211 1.91230 A27 1.94015 -0.00019 -0.00113 0.00110 -0.00004 1.94011 A28 1.91591 0.00123 0.00083 0.00392 0.00475 1.92066 A29 1.88098 -0.00044 -0.00023 -0.00203 -0.00227 1.87871 A30 1.91794 -0.00095 -0.00067 -0.00039 -0.00107 1.91687 A31 1.91272 0.00022 0.00079 -0.00189 -0.00110 1.91161 A32 1.89527 0.00015 0.00047 -0.00078 -0.00031 1.89496 A33 1.91667 0.00014 -0.00139 0.00130 -0.00009 1.91658 A34 1.92721 0.00020 0.00186 -0.00104 0.00082 1.92803 A35 1.92864 -0.00023 -0.00076 0.00018 -0.00058 1.92807 A36 1.89975 -0.00009 0.00062 -0.00053 0.00009 1.89983 A37 1.89660 -0.00007 -0.00108 0.00058 -0.00049 1.89610 A38 1.89436 0.00005 0.00075 -0.00050 0.00024 1.89460 A39 1.98544 0.00003 -0.00000 -0.00049 -0.00050 1.98494 A40 2.14540 0.00023 -0.00140 0.00098 -0.00042 2.14498 A41 2.15233 -0.00026 0.00140 -0.00054 0.00085 2.15319 A42 1.92819 0.00033 0.00048 -0.00003 0.00045 1.92863 A43 2.10939 -0.00011 0.00080 -0.00087 -0.00007 2.10932 A44 2.24535 -0.00022 -0.00131 0.00091 -0.00040 2.24495 A45 1.99160 -0.00053 -0.00054 -0.00041 -0.00094 1.99065 A46 2.08511 0.00041 0.00006 0.00052 0.00058 2.08569 A47 2.20642 0.00012 0.00048 -0.00012 0.00036 2.20678 A48 2.11486 0.00013 0.00090 -0.00061 0.00028 2.11515 A49 2.09112 0.00028 0.00011 0.00026 0.00037 2.09149 A50 2.07720 -0.00041 -0.00101 0.00036 -0.00066 2.07654 A51 2.10749 0.00024 0.00052 -0.00015 0.00037 2.10786 A52 2.09717 -0.00025 -0.00107 0.00056 -0.00050 2.09666 A53 2.07840 0.00001 0.00053 -0.00040 0.00013 2.07853 A54 2.08973 0.00029 0.00118 -0.00069 0.00049 2.09022 A55 2.10083 0.00014 0.00108 -0.00062 0.00046 2.10129 A56 2.09260 -0.00043 -0.00226 0.00131 -0.00095 2.09165 A57 2.09296 0.00025 0.00083 -0.00040 0.00043 2.09339 A58 2.09530 0.00036 0.00150 -0.00092 0.00059 2.09589 A59 2.09492 -0.00061 -0.00233 0.00131 -0.00102 2.09390 A60 2.08987 0.00041 0.00167 -0.00097 0.00070 2.09057 A61 2.09269 -0.00043 -0.00220 0.00127 -0.00093 2.09176 A62 2.10062 0.00003 0.00053 -0.00030 0.00023 2.10084 A63 2.10712 0.00009 -0.00002 0.00015 0.00012 2.10724 A64 2.08140 -0.00022 -0.00151 0.00102 -0.00048 2.08091 A65 2.09464 0.00013 0.00153 -0.00117 0.00036 2.09500 A66 2.10321 -0.00005 -0.00118 0.00077 -0.00041 2.10280 A67 2.13577 -0.00044 0.00037 -0.00073 -0.00036 2.13542 A68 2.04415 0.00050 0.00084 -0.00005 0.00079 2.04494 A69 2.09017 -0.00022 0.00005 -0.00042 -0.00037 2.08980 A70 2.08978 -0.00001 -0.00116 0.00096 -0.00020 2.08958 A71 2.10324 0.00023 0.00110 -0.00054 0.00056 2.10380 A72 2.06982 0.00008 0.00101 -0.00087 0.00014 2.06996 A73 2.07438 -0.00001 -0.00003 0.00002 -0.00001 2.07437 A74 2.13899 -0.00007 -0.00098 0.00085 -0.00013 2.13886 A75 2.06342 0.00009 0.00079 -0.00056 0.00022 2.06365 A76 2.09807 -0.00014 -0.00162 0.00124 -0.00038 2.09769 A77 2.12168 0.00006 0.00082 -0.00067 0.00015 2.12183 A78 2.07743 -0.00005 -0.00001 -0.00005 -0.00006 2.07737 A79 2.12250 0.00013 0.00089 -0.00060 0.00030 2.12279 A80 2.08325 -0.00008 -0.00088 0.00065 -0.00023 2.08302 A81 2.07468 -0.00002 0.00096 -0.00098 -0.00002 2.07466 A82 2.05610 0.00026 -0.00032 0.00076 0.00044 2.05654 A83 2.15220 -0.00024 -0.00070 0.00024 -0.00046 2.15175 A84 3.13985 0.00003 0.00040 -0.00122 -0.00083 3.13902 A85 3.14242 0.00006 0.00030 0.00227 0.00257 3.14498 D1 -0.00027 0.00008 -0.00050 0.00316 0.00265 0.00238 D2 3.13576 -0.00019 0.00040 -0.00549 -0.00509 3.13067 D3 0.00607 -0.00006 0.00032 -0.00210 -0.00177 0.00430 D4 -3.11312 -0.00002 0.00190 -0.00260 -0.00071 -3.11383 D5 1.19802 0.00040 -0.02542 0.02119 -0.00423 1.19379 D6 -0.89658 -0.00090 -0.02856 0.01892 -0.00964 -0.90622 D7 -2.97828 -0.00079 -0.02696 0.01972 -0.00723 -2.98551 D8 0.00580 0.00006 0.00052 -0.00026 0.00026 0.00606 D9 3.07621 -0.00004 0.00009 -0.00019 -0.00011 3.07610 D10 -0.00787 -0.00008 -0.00055 0.00004 -0.00051 -0.00837 D11 -3.13518 -0.00020 -0.00320 0.00153 -0.00167 -3.13685 D12 -3.07210 0.00001 0.00010 -0.00018 -0.00008 -3.07218 D13 0.08377 -0.00012 -0.00255 0.00131 -0.00124 0.08253 D14 -1.38770 -0.00043 -0.01271 0.01088 -0.00183 -1.38953 D15 2.75343 0.00020 -0.00989 0.01020 0.00032 2.75374 D16 0.70606 0.00000 -0.01164 0.01132 -0.00033 0.70574 D17 1.66823 -0.00047 -0.01328 0.01110 -0.00218 1.66605 D18 -0.47384 0.00015 -0.01046 0.01043 -0.00003 -0.47387 D19 -2.52120 -0.00004 -0.01222 0.01154 -0.00068 -2.52187 D20 -0.00207 -0.00005 -0.00037 0.00041 0.00004 -0.00203 D21 3.13079 0.00001 -0.00002 0.00025 0.00023 3.13102 D22 -0.00244 0.00001 0.00006 -0.00038 -0.00033 -0.00276 D23 -3.13514 -0.00005 -0.00029 -0.00022 -0.00051 -3.13565 D24 0.00606 0.00003 0.00028 0.00019 0.00047 0.00654 D25 3.13253 0.00017 0.00310 -0.00138 0.00172 3.13425 D26 -0.00564 -0.00008 0.00053 -0.00329 -0.00275 -0.00840 D27 3.14154 0.00019 -0.00036 0.00540 0.00504 -3.13661 D28 0.01060 0.00003 -0.00028 0.00163 0.00135 0.01195 D29 3.14103 0.00005 -0.00018 0.00140 0.00121 -3.14095 D30 1.22561 0.00017 -0.00541 0.00936 0.00395 1.22956 D31 -2.94672 0.00063 -0.00355 0.01285 0.00931 -2.93742 D32 -0.83550 0.00045 -0.00426 0.01097 0.00671 -0.82879 D33 -2.94181 -0.00038 -0.00587 0.00727 0.00141 -2.94041 D34 -0.83096 0.00008 -0.00400 0.01077 0.00676 -0.82420 D35 1.28026 -0.00010 -0.00472 0.00888 0.00417 1.28443 D36 -0.85938 -0.00014 -0.00571 0.00841 0.00270 -0.85668 D37 1.25147 0.00032 -0.00384 0.01190 0.00806 1.25953 D38 -2.92049 0.00014 -0.00456 0.01002 0.00546 -2.91503 D39 -0.94700 -0.00010 -0.01525 -0.01511 -0.03035 -0.97735 D40 1.17868 -0.00059 -0.01628 -0.01221 -0.02849 1.15019 D41 -3.04329 0.00003 -0.01539 -0.01215 -0.02754 -3.07083 D42 -3.05061 -0.00093 -0.01895 -0.01641 -0.03536 -3.08597 D43 -0.92493 -0.00142 -0.01999 -0.01351 -0.03350 -0.95844 D44 1.13628 -0.00080 -0.01910 -0.01345 -0.03256 1.10373 D45 1.10524 -0.00003 -0.01741 -0.01521 -0.03262 1.07262 D46 -3.05227 -0.00052 -0.01845 -0.01231 -0.03076 -3.08303 D47 -0.99106 0.00009 -0.01756 -0.01226 -0.02981 -1.02087 D48 0.06653 0.00029 0.00342 0.00464 0.00807 0.07459 D49 -3.08575 0.00059 0.00848 0.00299 0.01148 -3.07427 D50 2.15702 0.00007 0.00460 0.00300 0.00760 2.16462 D51 -0.99525 0.00037 0.00966 0.00135 0.01101 -0.98424 D52 -2.02330 0.00055 0.00503 0.00254 0.00758 -2.01572 D53 1.10762 0.00085 0.01009 0.00089 0.01099 1.11860 D54 1.01641 0.00038 -0.00275 0.00586 0.00310 1.01952 D55 3.11148 0.00048 -0.00170 0.00538 0.00368 3.11515 D56 -1.07565 0.00053 -0.00006 0.00419 0.00413 -1.07152 D57 -1.10808 -0.00040 -0.00259 0.00045 -0.00214 -1.11022 D58 0.98698 -0.00030 -0.00155 -0.00003 -0.00157 0.98541 D59 3.08304 -0.00025 0.00010 -0.00121 -0.00111 3.08193 D60 3.09379 -0.00014 -0.00324 0.00281 -0.00043 3.09336 D61 -1.09433 -0.00004 -0.00219 0.00233 0.00014 -1.09419 D62 1.00173 0.00000 -0.00055 0.00114 0.00060 1.00232 D63 2.31964 -0.00002 -0.00788 -0.00008 -0.00796 2.31168 D64 -0.82805 -0.00032 -0.00690 -0.00956 -0.01645 -0.84450 D65 -1.82465 -0.00008 -0.00919 0.00361 -0.00558 -1.83022 D66 1.31085 -0.00038 -0.00821 -0.00586 -0.01407 1.29678 D67 0.26731 -0.00028 -0.00834 0.00060 -0.00775 0.25957 D68 -2.88038 -0.00058 -0.00736 -0.00888 -0.01624 -2.89662 D69 -0.01060 0.00003 -0.00010 0.00076 0.00067 -0.00994 D70 -3.14012 0.00001 -0.00020 0.00101 0.00081 -3.13931 D71 3.10637 -0.00001 -0.00179 0.00129 -0.00050 3.10587 D72 -0.02315 -0.00002 -0.00189 0.00154 -0.00035 -0.02350 D73 2.88994 0.00002 -0.00501 0.00544 0.00043 2.89037 D74 -0.25198 0.00001 -0.00513 0.00541 0.00028 -0.25170 D75 -0.26431 0.00003 -0.00491 0.00517 0.00026 -0.26405 D76 2.87696 0.00002 -0.00503 0.00514 0.00012 2.87707 D77 3.13160 -0.00001 -0.00076 0.00057 -0.00019 3.13142 D78 -0.02735 -0.00003 -0.00236 0.00166 -0.00069 -0.02804 D79 -0.00967 -0.00000 -0.00064 0.00060 -0.00004 -0.00971 D80 3.11457 -0.00003 -0.00224 0.00169 -0.00055 3.11402 D81 -3.13517 0.00002 0.00096 -0.00060 0.00036 -3.13481 D82 -0.00093 0.00001 0.00085 -0.00069 0.00016 -0.00077 D83 0.00610 0.00001 0.00084 -0.00063 0.00022 0.00632 D84 3.14034 0.00001 0.00073 -0.00071 0.00002 3.14036 D85 0.00642 -0.00001 -0.00012 -0.00005 -0.00017 0.00625 D86 3.13906 -0.00002 -0.00054 0.00026 -0.00027 3.13879 D87 -3.11800 0.00002 0.00148 -0.00114 0.00034 -3.11766 D88 0.01465 0.00001 0.00106 -0.00082 0.00023 0.01488 D89 3.13956 0.00001 0.00066 -0.00054 0.00012 3.13968 D90 0.00046 0.00001 0.00070 -0.00049 0.00021 0.00068 D91 0.00687 0.00001 0.00106 -0.00084 0.00022 0.00709 D92 -3.13222 0.00002 0.00110 -0.00079 0.00031 -3.13191 D93 3.14012 0.00000 -0.00047 0.00052 0.00005 3.14017 D94 0.00177 -0.00001 -0.00088 0.00071 -0.00017 0.00160 D95 -0.00397 -0.00000 -0.00051 0.00047 -0.00004 -0.00401 D96 3.14087 -0.00002 -0.00092 0.00066 -0.00026 3.14061 D97 0.00063 -0.00001 -0.00027 0.00009 -0.00017 0.00046 D98 -3.13355 -0.00000 -0.00014 0.00017 0.00003 -3.13352 D99 3.13896 0.00000 0.00014 -0.00009 0.00005 3.13901 D100 0.00478 0.00001 0.00027 -0.00002 0.00025 0.00503 D101 3.13133 0.00007 0.00179 -0.00050 0.00129 3.13262 D102 -0.01394 0.00007 -0.00103 0.00142 0.00039 -0.01355 D103 -0.00013 -0.00021 -0.00301 0.00107 -0.00195 -0.00207 D104 3.13778 -0.00021 -0.00583 0.00299 -0.00284 3.13494 D105 0.03168 0.00027 0.00107 -0.00032 0.00075 0.03243 D106 -3.13203 -0.00007 -0.00157 0.00048 -0.00109 -3.13312 D107 -3.12026 0.00056 0.00596 -0.00191 0.00405 -3.11621 D108 -0.00078 0.00021 0.00332 -0.00111 0.00221 0.00143 D109 3.14135 0.00009 0.00138 -0.00053 0.00086 -3.14098 D110 -0.00137 0.00006 0.00076 -0.00041 0.00034 -0.00102 D111 0.00347 0.00009 0.00423 -0.00247 0.00176 0.00523 D112 -3.13925 0.00006 0.00360 -0.00236 0.00125 -3.13800 D113 -3.13907 0.00007 0.00078 -0.00016 0.00061 -3.13846 D114 -0.00178 -0.00007 -0.00156 0.00063 -0.00093 -0.00271 D115 0.00365 0.00010 0.00141 -0.00028 0.00113 0.00478 D116 3.14094 -0.00005 -0.00093 0.00052 -0.00042 3.14052 D117 -0.00439 -0.00011 -0.00117 0.00027 -0.00091 -0.00529 D118 3.13442 -0.00021 -0.00265 0.00072 -0.00193 3.13249 D119 3.14157 0.00004 0.00121 -0.00055 0.00066 -3.14096 D120 -0.00281 -0.00007 -0.00027 -0.00009 -0.00036 -0.00317 D121 3.12280 -0.00040 -0.00382 0.00122 -0.00261 3.12019 D122 0.00310 -0.00005 -0.00123 0.00044 -0.00078 0.00232 D123 -0.01608 -0.00029 -0.00238 0.00078 -0.00161 -0.01768 D124 -3.13577 0.00005 0.00021 0.00000 0.00022 -3.13555 Item Value Threshold Converged? Maximum Force 0.002373 0.000002 NO RMS Force 0.000463 0.000001 NO Maximum Displacement 0.186965 0.000006 NO RMS Displacement 0.050922 0.000004 NO Predicted change in Energy=-1.466494D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.903852 8.066630 6.689196 2 9 0 -1.728801 11.011503 3.033123 3 9 0 2.310705 9.216755 -0.086531 4 8 0 1.188134 8.330311 4.472511 5 7 0 1.083469 11.287552 4.985881 6 7 0 2.354943 11.082562 5.385555 7 7 0 2.188980 13.006461 4.211353 8 7 0 -0.468554 7.325008 6.513360 9 7 0 3.556385 4.005024 12.051429 10 6 0 2.974404 12.139420 4.897938 11 6 0 1.006567 12.431710 4.285042 12 6 0 0.046993 10.318529 5.235428 13 6 0 0.067337 9.139503 4.232946 14 6 0 -1.248577 8.314005 4.391999 15 6 0 -1.245444 7.088675 3.477309 16 6 0 -1.415972 7.883348 5.818739 17 6 0 -2.172766 7.345138 8.059944 18 6 0 -0.872711 7.017914 7.792626 19 6 0 2.808863 4.519442 11.330388 20 6 0 0.072661 6.382217 8.715405 21 6 0 -0.184353 6.323374 10.088710 22 6 0 0.706685 5.711791 10.948825 23 6 0 1.884113 5.150417 10.444628 24 6 0 2.155444 5.210476 9.075249 25 6 0 1.254764 5.821500 8.222993 26 6 0 0.184075 9.639410 2.805455 27 6 0 1.218448 9.199310 1.986043 28 6 0 1.303999 9.656763 0.684145 29 6 0 0.392548 10.546839 0.147108 30 6 0 -0.641126 10.996475 0.956427 31 6 0 -0.723271 10.536614 2.255274 32 1 0 4.029618 12.293751 5.049711 33 1 0 0.080673 12.795001 3.871153 34 1 0 1.039012 7.899341 5.329579 35 1 0 -2.081156 8.965098 4.125945 36 1 0 -2.733890 7.183675 8.963917 37 1 0 -1.080221 6.773352 10.492811 38 1 0 0.503290 5.672089 12.008981 39 1 0 3.066037 4.776975 8.688014 40 1 0 1.456764 5.863648 7.163084 41 1 0 1.949341 8.507497 2.372753 42 1 0 0.496366 10.879972 -0.874604 43 1 0 -1.378398 11.698273 0.595818 44 1 0 -0.908462 10.834883 5.199344 45 1 0 0.195417 9.925069 6.238114 46 1 0 -0.387682 6.459562 3.706470 47 1 0 -2.155141 6.507428 3.616556 48 1 0 -1.185014 7.392719 2.433813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.839410 0.000000 3 F 8.626985 5.410266 0.000000 4 O 4.661284 4.215346 4.778160 0.000000 5 N 5.401328 3.434870 5.614594 3.003294 0.000000 6 N 6.200827 4.713380 5.781602 3.125697 1.348483 7 N 7.515223 4.551603 5.731361 4.789183 2.185565 8 N 2.551783 5.224033 7.406858 2.814305 4.521474 9 N 9.326566 12.583870 13.268155 9.041942 10.443778 10 C 7.372253 5.183615 5.816133 4.228600 2.075825 11 C 6.334450 3.326639 5.580982 4.109694 1.343945 12 C 3.986474 2.912698 5.887406 2.416042 1.440681 13 C 4.001523 2.858334 4.867910 1.402986 2.492699 14 C 2.842225 3.058375 5.791432 2.438096 3.825326 15 C 3.744721 3.977376 5.465883 2.907644 5.032911 16 C 1.733515 4.200342 7.109030 2.965380 4.304587 17 C 1.712888 6.237649 9.485226 5.013571 5.966202 18 C 2.538286 6.271723 8.777821 4.122212 5.471221 19 C 8.170576 11.470914 12.355523 8.011240 9.435946 20 C 3.975223 7.547442 9.514069 4.800156 6.244469 21 C 4.689489 8.610760 10.868878 6.119903 7.231135 22 C 6.060171 9.832440 11.689171 7.002219 8.172379 23 C 6.747753 10.116120 11.297008 6.801639 8.252477 24 C 6.280711 9.232906 10.000629 5.643957 7.402899 25 C 4.968624 7.922912 9.038305 4.512725 6.354995 26 C 5.205033 2.365073 3.614523 2.345410 2.877418 27 C 6.355782 3.614789 2.342839 2.634122 3.657595 28 C 7.503011 4.068279 1.342016 4.015547 4.605761 29 C 7.734119 3.611803 2.345855 4.924943 4.943657 30 C 6.824116 2.344340 3.601177 4.776764 4.392659 31 C 5.524076 1.357078 4.053528 3.665704 3.359231 32 H 8.284290 6.234595 6.229249 4.910809 3.113889 33 H 6.261489 2.675324 5.782746 4.639134 2.126175 34 H 4.174053 4.756054 5.717257 0.970844 3.405889 35 H 2.838015 2.346527 6.090708 3.348331 4.018474 36 H 2.445987 7.129992 10.558975 6.072048 6.873049 37 H 4.411993 8.604041 11.375020 6.619182 7.442166 38 H 6.755928 10.679776 12.733139 8.020819 9.010770 39 H 7.103286 9.686981 9.862799 5.824361 7.747514 40 H 4.908428 7.328357 8.033023 3.660024 5.856475 41 H 6.509956 4.498319 2.584900 2.240494 3.912401 42 H 8.757137 4.498778 2.584410 5.964139 5.903905 43 H 7.255694 2.556343 4.498112 5.740993 5.049963 44 H 3.723502 2.323072 6.397019 3.346174 2.053842 45 H 3.641804 3.892932 6.706511 2.578002 2.052580 46 H 4.220240 4.792929 5.410200 2.563146 5.206790 47 H 3.526017 4.561672 6.402896 3.902954 5.934073 48 H 4.638626 3.708164 4.679668 3.266068 5.179652 6 7 8 9 10 6 N 0.000000 7 N 2.260018 0.000000 8 N 4.833559 6.681365 0.000000 9 N 9.796371 12.015093 7.608721 0.000000 10 C 1.318503 1.356484 6.135317 10.848020 0.000000 11 C 2.202146 1.316765 5.763661 11.739991 2.081696 12 C 2.435758 3.586337 3.295462 9.931467 3.463997 13 C 3.215140 4.410805 2.963083 9.983236 4.229983 14 C 4.651604 5.819672 2.467129 10.016079 5.720432 15 C 5.705728 6.881445 3.142772 10.299612 6.733152 16 C 4.964114 6.467276 1.300708 8.866349 6.183642 17 C 6.451422 8.117085 2.301449 7.740251 7.712119 18 C 5.721285 7.619853 1.376288 6.843376 7.029177 19 C 8.866884 11.094792 6.466562 1.159014 9.973359 20 C 6.195963 8.285282 2.455763 5.377400 7.492566 21 C 7.156645 9.210847 3.723865 4.818727 8.411199 22 C 7.906447 10.040066 4.863847 3.499940 9.114285 23 C 7.810649 10.033149 5.071366 2.586548 8.988919 24 C 6.937942 9.188906 4.233189 3.503341 8.132090 25 C 6.077847 8.281889 2.855382 4.822237 7.343655 26 C 3.667734 4.163319 4.419382 11.340494 4.291209 27 C 4.049067 4.515345 5.182237 11.565403 4.495194 28 C 5.024007 4.944175 6.523709 12.893043 5.168161 29 C 5.619548 5.078878 7.186853 13.946973 5.636726 30 C 5.347992 4.758580 6.662503 13.769479 5.469359 31 C 4.424039 4.290408 5.339531 12.527641 4.819280 32 H 2.093873 2.144469 6.860338 10.860525 1.077186 33 H 3.224618 2.146022 6.099486 12.500447 3.139705 34 H 3.444954 5.353086 2.000988 8.166158 4.680847 35 H 5.074372 5.879964 3.315136 10.917761 6.019218 36 H 7.341813 8.984784 3.340202 7.694421 8.583485 37 H 7.513568 9.433771 4.063803 5.620591 8.748558 38 H 8.750521 10.836862 5.820522 3.478835 9.924702 39 H 7.153483 9.409259 4.869797 3.485529 8.281224 40 H 5.586001 7.763288 2.502911 5.635495 6.842473 41 H 3.984025 4.866062 4.938535 10.794981 4.540725 42 H 6.533371 5.766616 8.255353 14.956970 6.406959 43 H 6.103975 5.244963 7.414214 14.655005 6.135938 44 H 3.278084 3.909734 3.773511 10.655182 4.107226 45 H 2.594263 4.192497 2.697580 8.951965 3.797656 46 H 5.631470 7.053792 2.938395 9.550851 6.707012 47 H 6.663488 7.839809 3.450288 10.489549 7.724863 48 H 5.904153 6.786574 4.142536 11.245260 6.775238 11 12 13 14 15 11 C 0.000000 12 C 2.507897 0.000000 13 C 3.423959 1.547736 0.000000 14 C 4.696021 2.531402 1.561530 0.000000 15 C 5.854231 3.897864 2.549565 1.529086 0.000000 16 C 5.376665 2.900109 2.508560 1.499691 2.478484 17 C 7.087402 4.663291 4.783693 3.904696 4.682547 18 C 6.718930 4.275415 4.249253 3.658605 4.331962 19 C 10.746589 8.854709 8.901383 8.888351 9.203761 20 C 7.556233 5.254089 5.262612 4.916230 5.447397 21 C 8.509561 6.290400 6.502608 6.127618 6.739602 22 C 9.468540 7.368862 7.567100 7.320282 7.844117 23 C 9.577464 7.564400 7.602530 7.513744 7.880006 24 C 8.741409 6.729190 6.576119 6.569025 6.814001 25 C 7.698308 5.532407 5.323495 5.211124 5.511650 26 C 3.265365 2.526809 1.516992 2.515216 3.000194 27 C 3.972241 3.630904 2.525313 3.557893 3.570633 28 C 4.555794 4.767827 3.793532 4.697534 4.571269 29 C 4.588274 5.105148 4.333639 5.069313 5.072687 30 C 3.981767 4.386681 3.832211 4.400886 4.689451 31 C 3.271649 3.085805 2.547188 3.127544 3.695175 32 H 3.121312 4.449415 5.129918 6.643065 7.575721 33 H 1.077295 2.827595 3.673382 4.702926 5.871615 34 H 4.651288 2.616379 1.919572 2.506804 3.050709 35 H 4.645078 2.755313 2.158214 1.089905 2.154090 36 H 7.963967 5.609122 5.835599 4.938242 5.685716 37 H 8.654947 6.440417 6.789806 6.294590 7.024528 38 H 10.276430 8.226703 8.525241 8.250284 8.823504 39 H 9.067665 7.193316 6.918922 7.041464 7.147326 40 H 7.185071 5.054630 4.609495 4.582798 4.731549 41 H 4.465997 3.885058 2.720605 3.787014 3.666027 42 H 5.412037 6.152207 5.412982 6.112784 6.028846 43 H 4.453803 5.045931 4.676126 5.087348 5.437744 44 H 2.655775 1.086655 2.181839 2.668766 4.136791 45 H 3.279589 1.087299 2.157363 2.844079 4.212275 46 H 6.159970 4.173522 2.768809 2.156397 1.088142 47 H 6.748362 4.689844 3.499595 2.164923 1.088479 48 H 5.798406 4.234060 2.802949 2.165018 1.088567 16 17 18 19 20 16 C 0.000000 17 C 2.425986 0.000000 18 C 2.222687 1.366996 0.000000 19 C 7.716435 6.595225 5.684374 0.000000 20 C 3.586097 2.529583 1.466070 4.218397 0.000000 21 C 4.709889 3.018887 2.495642 3.708811 1.398387 22 C 5.961469 4.393711 3.763249 2.446720 2.416531 23 C 6.305419 5.192473 4.256846 1.427538 2.790860 24 C 5.523053 4.931635 3.752556 2.447476 2.416702 25 C 4.143004 3.754466 2.478461 3.710321 1.397941 26 C 3.837158 6.199035 5.732443 10.284846 6.749016 27 C 4.833372 7.199344 6.545826 10.571063 7.384656 28 C 6.075138 8.475489 7.888732 11.916341 8.760136 29 C 6.521681 8.913176 8.515170 12.931893 9.532162 30 C 5.825292 8.132536 7.913039 12.707221 9.055529 31 C 4.496437 6.780911 6.562457 11.447272 7.721775 32 H 7.049647 8.486451 7.706547 10.068617 8.002566 33 H 5.491574 7.233600 7.047100 11.470314 8.036830 34 H 2.503294 4.251771 3.240092 7.110964 3.833969 35 H 2.116177 4.255469 4.323935 9.776510 5.689758 36 H 3.481177 1.076149 2.205309 6.589418 2.929304 37 H 4.815783 2.727533 2.719168 4.572376 2.154367 38 H 6.847798 5.055222 4.634898 2.665473 3.396670 39 H 6.162037 5.868133 4.619227 2.667322 3.396741 40 H 3.760195 4.021525 2.674903 4.582738 2.143445 41 H 4.856925 7.119480 6.289503 9.842895 6.947516 42 H 7.578763 9.972235 9.587009 13.955853 10.600830 43 H 6.467919 8.677210 8.599739 13.575705 9.812936 44 H 3.058232 4.686131 4.614720 9.554738 5.757736 45 H 2.634592 3.947582 3.465394 7.872875 4.324794 46 H 2.747039 4.787849 4.152550 8.491531 5.030639 47 H 2.699840 4.521700 4.398271 9.385981 5.565703 48 H 3.428088 5.712379 5.380975 10.166407 6.485465 21 22 23 24 25 21 C 0.000000 22 C 1.381224 0.000000 23 C 2.404382 1.398460 0.000000 24 C 2.782138 2.420847 1.397292 0.000000 25 C 2.409115 2.782550 2.404598 1.382359 0.000000 26 C 8.011095 9.056146 9.022092 7.925406 6.713607 27 C 8.711606 9.630999 9.401292 8.188138 7.092987 28 C 10.088237 11.012867 10.766184 9.534414 8.458481 29 C 10.816928 11.838642 11.721136 10.549705 9.396391 30 C 10.268647 11.383870 11.427124 10.354412 9.120183 31 C 8.910923 10.044975 10.142736 9.119584 7.858664 32 H 8.876626 9.442649 9.205191 8.360040 7.723961 33 H 8.978320 10.032806 10.242198 9.429332 8.303416 34 H 5.160390 6.039184 5.868092 4.744097 3.568728 35 H 6.791991 8.056535 8.378597 7.519413 6.147875 36 H 2.916405 4.236019 5.258573 5.273660 4.279468 37 H 1.080906 2.127885 3.379869 3.862847 3.392676 38 H 2.141137 1.080221 2.150817 3.398453 3.862738 39 H 3.862426 3.398777 2.149906 1.080303 2.141959 40 H 3.385838 3.862319 3.385240 2.138028 1.079809 41 H 8.298135 9.105447 8.742391 7.472367 6.474745 42 H 11.892024 12.905340 12.762392 11.571314 10.436933 43 H 10.974073 12.139616 12.268555 11.246346 9.982174 44 H 6.692082 7.868374 8.223420 7.486262 6.241475 45 H 5.286164 6.340655 6.583597 5.841098 4.679876 46 H 6.386930 7.362642 7.230330 6.070543 4.848065 47 H 6.768062 7.911085 8.048579 7.075349 5.772107 48 H 7.793733 8.883101 8.866827 7.747872 6.475790 26 27 28 29 30 26 C 0.000000 27 C 1.391061 0.000000 28 C 2.398852 1.382578 0.000000 29 C 2.816682 2.424794 1.382529 0.000000 30 C 2.437517 2.783510 2.377494 1.387679 0.000000 31 C 1.389587 2.373003 2.711532 2.385271 1.380298 32 H 5.183668 5.183079 5.782808 6.349448 6.344584 33 H 3.332291 4.216298 4.637034 4.361194 3.500188 34 H 3.182759 3.591844 4.973812 5.855353 5.616009 35 H 2.707334 3.939723 4.876849 4.944922 4.030635 36 H 7.243742 8.268886 9.538099 9.940905 9.112464 37 H 8.301094 9.139707 10.498023 11.110437 10.438879 38 H 10.027284 10.649509 12.032069 12.824956 12.321434 39 H 8.158031 8.239360 9.538293 10.648284 10.592576 40 H 5.904663 6.163213 7.509176 8.502279 8.322839 41 H 2.141174 1.078126 2.142120 3.396471 3.861543 42 H 3.896070 3.395487 2.139675 1.079654 2.158735 43 H 3.400402 3.862790 3.372064 2.159489 1.079874 44 H 2.890241 4.186185 5.164298 5.225005 4.254400 45 H 3.444543 4.433219 5.669878 6.125832 5.453800 46 H 3.354127 3.611889 4.713633 5.475733 5.311361 47 H 3.992383 4.613664 5.521141 5.902933 5.433237 48 H 2.657093 3.039884 3.792416 4.203117 3.932625 31 32 33 34 35 31 C 0.000000 32 H 5.786740 0.000000 33 H 2.890970 4.151435 0.000000 34 H 4.417262 5.322865 5.197395 0.000000 35 H 2.795161 7.019603 4.405291 3.509988 0.000000 36 H 7.764707 9.336966 8.083625 5.287285 5.196682 37 H 9.063475 9.285074 9.025203 5.693678 6.807540 38 H 10.968267 10.232930 10.823065 7.061308 8.925555 39 H 9.429340 8.406406 9.818518 5.013690 8.052729 40 H 7.118692 7.241005 7.795774 2.771336 5.600007 41 H 3.357675 5.082261 4.911193 3.152994 4.419048 42 H 3.376618 7.041317 5.134428 6.904383 5.942714 43 H 2.128952 7.031244 3.749603 6.533318 4.519503 44 H 2.964930 5.151245 2.566036 3.525199 2.454281 45 H 4.132916 4.660907 3.721852 2.375009 3.250475 46 H 4.340616 7.440067 6.354862 2.596709 3.053116 47 H 4.487502 8.589919 6.678118 3.882587 2.510994 48 H 3.182634 7.619411 5.731716 3.686247 2.477651 36 37 38 39 40 36 H 0.000000 37 H 2.289214 0.000000 38 H 4.694321 2.453377 0.000000 39 H 6.285497 4.943103 4.289257 0.000000 40 H 4.748373 4.283799 4.942522 2.469014 0.000000 41 H 8.193204 8.838600 10.148276 7.419321 5.493618 42 H 10.995165 12.188851 13.896362 11.631571 9.523146 43 H 9.604376 11.058672 13.042850 11.538674 9.230925 44 H 5.552974 6.674304 8.661331 8.041500 5.844977 45 H 4.850369 5.446377 7.175342 6.383208 4.352208 46 H 5.802566 6.828799 8.387231 6.290871 3.962988 47 H 5.420935 6.964844 8.842956 7.481635 5.102762 48 H 6.714535 8.083443 9.873945 8.001786 5.628770 41 42 43 44 45 41 H 0.000000 42 H 4.276109 0.000000 43 H 4.940891 2.519226 0.000000 44 H 4.644716 6.234454 4.707306 0.000000 45 H 4.475129 7.182839 6.120184 1.767867 0.000000 46 H 3.381496 6.427115 6.172663 4.652238 4.331162 47 H 4.732240 6.805891 6.055828 4.773499 4.906930 48 H 3.327257 5.092504 4.685448 4.424154 4.774002 46 47 48 46 H 0.000000 47 H 1.770392 0.000000 48 H 1.768100 1.767418 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392486 0.0702312 0.0655256 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5352470777 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3132.4954391566 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65150.chk" B after Tr= -0.031758 0.001463 -0.003467 Rot= 1.000000 -0.000174 -0.000392 0.000785 Ang= -0.10 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 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= 39443628. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3298. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2405 55. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3298. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2373 621. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54785883 A.U. after 10 cycles NFock= 10 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 -0.000079128 0.000314710 -0.000093717 2 9 -0.000241682 0.000252482 0.000156856 3 9 -0.000429504 0.000161744 0.000261062 4 8 -0.000717091 -0.000009503 0.000328655 5 7 0.000273141 -0.000434322 0.000455953 6 7 0.000048615 -0.000539828 0.000194975 7 7 -0.000457685 -0.000046298 -0.000096395 8 7 -0.000037214 0.000276368 0.000080363 9 7 -0.000159994 0.000190336 -0.000233521 10 6 -0.000927385 0.000039404 -0.000197454 11 6 0.000726996 0.000703862 -0.000041566 12 6 0.000549998 0.000124034 -0.000152115 13 6 0.000076521 -0.000056338 0.000017035 14 6 0.000310630 0.000027970 0.000089484 15 6 0.000004263 -0.000058366 0.000109298 16 6 0.000055005 -0.000203707 -0.000197057 17 6 0.000001502 -0.000052552 -0.000089300 18 6 0.000202960 -0.000071976 -0.000046645 19 6 0.000255132 -0.000348424 0.000450508 20 6 0.000119503 -0.000019459 0.000006792 21 6 0.000229711 -0.000168075 -0.000307166 22 6 0.000133345 -0.000003232 -0.000399061 23 6 0.000101153 0.000005206 0.000028913 24 6 -0.000399277 0.000155454 0.000267660 25 6 -0.000233085 0.000144677 0.000117587 26 6 -0.000000954 -0.000140043 -0.000288025 27 6 -0.000100326 -0.000035966 0.000115575 28 6 0.000392110 -0.000053352 -0.000299318 29 6 0.000034846 -0.000107158 0.000034629 30 6 0.000013193 -0.000107252 0.000109361 31 6 0.000204360 0.000050605 -0.000166672 32 1 -0.000082736 -0.000025816 -0.000005297 33 1 0.000046100 0.000074058 -0.000138508 34 1 0.000224685 -0.000036038 -0.000301320 35 1 -0.000066493 0.000089725 -0.000040042 36 1 0.000032787 -0.000003484 -0.000057183 37 1 -0.000068787 0.000066493 -0.000019703 38 1 0.000139113 -0.000066753 0.000027467 39 1 0.000022616 -0.000014353 0.000125929 40 1 -0.000109128 0.000071629 -0.000043318 41 1 0.000026618 0.000078617 0.000090932 42 1 0.000066893 -0.000021263 0.000036841 43 1 -0.000030899 0.000027446 0.000041822 44 1 -0.000163574 0.000067728 -0.000207713 45 1 -0.000021311 -0.000210895 0.000193809 46 1 0.000050073 0.000051060 -0.000013566 47 1 -0.000055635 -0.000137357 0.000013795 48 1 0.000040021 -0.000001798 0.000079356 ------------------------------------------------------------------- Cartesian Forces: Max 0.000927385 RMS 0.000220535 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000925743 RMS 0.000179505 Search for a local minimum. Step number 4 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.30D-04 DEPred=-1.47D-04 R= 8.87D-01 TightC=F SS= 1.41D+00 RLast= 1.05D-01 DXNew= 2.5227D-01 3.1599D-01 Trust test= 8.87D-01 RLast= 1.05D-01 DXMaxT set to 2.52D-01 ITU= 1 -1 0 0 Eigenvalues --- 0.00230 0.00379 0.00452 0.00616 0.00832 Eigenvalues --- 0.01192 0.01260 0.01391 0.01508 0.01705 Eigenvalues --- 0.01724 0.01743 0.01768 0.01790 0.01847 Eigenvalues --- 0.02058 0.02122 0.02125 0.02185 0.02193 Eigenvalues --- 0.02224 0.02227 0.02229 0.02248 0.02256 Eigenvalues --- 0.02263 0.02272 0.02281 0.02293 0.02298 Eigenvalues --- 0.02300 0.02318 0.02321 0.02393 0.02487 Eigenvalues --- 0.02543 0.02576 0.02731 0.04351 0.04627 Eigenvalues --- 0.05111 0.05286 0.05462 0.05643 0.05705 Eigenvalues --- 0.05937 0.07032 0.07488 0.09672 0.12713 Eigenvalues --- 0.15636 0.15996 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16027 0.16182 0.16860 Eigenvalues --- 0.17500 0.19080 0.19987 0.21998 0.22359 Eigenvalues --- 0.22473 0.22949 0.23390 0.23480 0.23730 Eigenvalues --- 0.23878 0.24519 0.24757 0.24953 0.24987 Eigenvalues --- 0.24996 0.24999 0.25000 0.25000 0.25385 Eigenvalues --- 0.26066 0.27718 0.27980 0.29508 0.29901 Eigenvalues --- 0.31148 0.31803 0.33619 0.34735 0.34942 Eigenvalues --- 0.34980 0.35052 0.35169 0.35255 0.35841 Eigenvalues --- 0.35936 0.35950 0.35996 0.36002 0.36041 Eigenvalues --- 0.36112 0.36219 0.36299 0.36366 0.36485 Eigenvalues --- 0.37623 0.39843 0.41374 0.42172 0.42916 Eigenvalues --- 0.43572 0.43891 0.45091 0.46074 0.46708 Eigenvalues --- 0.47215 0.47333 0.47499 0.47848 0.47984 Eigenvalues --- 0.48484 0.48816 0.49023 0.49846 0.52598 Eigenvalues --- 0.53255 0.53493 0.54449 0.56915 0.60368 Eigenvalues --- 0.64062 0.65449 1.28806 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-3.59305592D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.45844 0.28265 0.33131 -0.07240 Iteration 1 RMS(Cart)= 0.01479394 RMS(Int)= 0.00002491 Iteration 2 RMS(Cart)= 0.00006046 RMS(Int)= 0.00000089 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000089 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27587 -0.00007 0.00045 -0.00061 -0.00016 3.27571 R2 3.23689 0.00016 -0.00007 0.00038 0.00032 3.23721 R3 2.56451 0.00036 0.00004 0.00034 0.00038 2.56488 R4 2.53604 -0.00053 -0.00030 -0.00024 -0.00055 2.53550 R5 2.65126 -0.00036 -0.00026 -0.00023 -0.00048 2.65078 R6 1.83463 -0.00028 -0.00032 0.00000 -0.00032 1.83431 R7 2.54826 -0.00044 0.00045 -0.00098 -0.00053 2.54773 R8 2.53969 0.00059 -0.00005 0.00075 0.00071 2.54039 R9 2.72249 -0.00045 -0.00020 -0.00051 -0.00071 2.72178 R10 2.49161 -0.00000 -0.00001 -0.00001 -0.00002 2.49159 R11 2.56338 -0.00012 0.00004 -0.00019 -0.00014 2.56324 R12 2.48832 -0.00093 0.00023 -0.00121 -0.00098 2.48734 R13 2.45798 -0.00014 -0.00025 0.00017 -0.00008 2.45790 R14 2.60081 -0.00024 -0.00004 -0.00020 -0.00024 2.60057 R15 2.19022 -0.00033 -0.00000 -0.00015 -0.00015 2.19007 R16 2.03559 -0.00009 0.00013 -0.00030 -0.00017 2.03541 R17 2.03579 0.00004 0.00003 0.00006 0.00009 2.03588 R18 2.92480 -0.00019 -0.00043 0.00013 -0.00030 2.92450 R19 2.05348 0.00018 -0.00009 0.00045 0.00036 2.05384 R20 2.05470 0.00025 0.00015 0.00014 0.00029 2.05499 R21 2.95086 -0.00058 -0.00070 -0.00002 -0.00072 2.95015 R22 2.86670 -0.00006 0.00076 -0.00110 -0.00034 2.86636 R23 2.88955 0.00000 -0.00006 0.00008 0.00001 2.88957 R24 2.83401 -0.00046 -0.00057 -0.00000 -0.00058 2.83343 R25 2.05962 0.00011 0.00001 0.00015 0.00016 2.05979 R26 2.05629 0.00001 0.00003 -0.00006 -0.00003 2.05626 R27 2.05693 0.00012 -0.00008 0.00029 0.00021 2.05714 R28 2.05709 -0.00008 0.00003 -0.00013 -0.00010 2.05700 R29 2.58325 0.00010 0.00008 0.00000 0.00008 2.58333 R30 2.03363 -0.00006 0.00006 -0.00017 -0.00011 2.03352 R31 2.77047 0.00004 -0.00015 0.00024 0.00009 2.77056 R32 2.69766 0.00027 -0.00010 0.00047 0.00038 2.69803 R33 2.64257 -0.00029 0.00006 -0.00043 -0.00037 2.64220 R34 2.64173 -0.00043 0.00012 -0.00065 -0.00053 2.64119 R35 2.61013 0.00010 -0.00012 0.00024 0.00013 2.61026 R36 2.04262 0.00008 0.00002 0.00010 0.00013 2.04274 R37 2.64271 -0.00035 0.00017 -0.00062 -0.00045 2.64226 R38 2.04132 0.00000 0.00004 -0.00004 0.00000 2.04133 R39 2.64050 -0.00026 0.00011 -0.00044 -0.00034 2.64016 R40 2.61228 0.00016 -0.00014 0.00034 0.00020 2.61248 R41 2.04148 -0.00002 0.00006 -0.00010 -0.00004 2.04144 R42 2.04054 0.00002 0.00003 -0.00000 0.00003 2.04057 R43 2.62872 -0.00021 0.00017 -0.00045 -0.00029 2.62844 R44 2.62594 0.00009 0.00013 -0.00010 0.00003 2.62597 R45 2.61269 -0.00005 0.00011 -0.00017 -0.00006 2.61263 R46 2.03736 -0.00000 -0.00006 0.00008 0.00002 2.03738 R47 2.61260 -0.00014 0.00005 -0.00019 -0.00013 2.61247 R48 2.62233 0.00006 -0.00012 0.00019 0.00007 2.62241 R49 2.04025 -0.00004 0.00003 -0.00009 -0.00006 2.04019 R50 2.60838 -0.00015 0.00005 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-0.00001 -0.00006 -0.00029 -0.00036 3.14017 D117 -0.00529 -0.00002 0.00003 -0.00077 -0.00074 -0.00604 D118 3.13249 -0.00005 0.00010 -0.00163 -0.00152 3.13097 D119 -3.14096 0.00002 -0.00009 0.00061 0.00052 -3.14043 D120 -0.00317 -0.00001 -0.00002 -0.00024 -0.00026 -0.00343 D121 3.12019 -0.00006 -0.00025 -0.00172 -0.00197 3.11822 D122 0.00232 -0.00002 0.00007 -0.00077 -0.00070 0.00162 D123 -0.01768 -0.00003 -0.00032 -0.00089 -0.00120 -0.01888 D124 -3.13555 0.00000 0.00000 0.00006 0.00006 -3.13549 Item Value Threshold Converged? Maximum Force 0.000926 0.000002 NO RMS Force 0.000180 0.000001 NO Maximum Displacement 0.054175 0.000006 NO RMS Displacement 0.014800 0.000004 NO Predicted change in Energy=-1.787471D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.906880 8.062810 6.680349 2 9 0 -1.720278 11.027170 3.045006 3 9 0 2.294671 9.219693 -0.098960 4 8 0 1.184563 8.319866 4.459165 5 7 0 1.086163 11.270860 4.995243 6 7 0 2.355167 11.057729 5.397550 7 7 0 2.199610 12.990984 4.234784 8 7 0 -0.470506 7.323757 6.507457 9 7 0 3.565419 4.033693 12.055580 10 6 0 2.978709 12.116041 4.918392 11 6 0 1.015496 12.420070 4.301330 12 6 0 0.045612 10.304331 5.235140 13 6 0 0.064260 9.131168 4.226011 14 6 0 -1.250928 8.304888 4.383279 15 6 0 -1.243948 7.077203 3.471761 16 6 0 -1.419056 7.877111 5.810479 17 6 0 -2.175175 7.345002 8.052910 18 6 0 -0.874204 7.019725 7.787460 19 6 0 2.813961 4.542315 11.334648 20 6 0 0.072543 6.389373 8.712573 21 6 0 -0.184665 6.333077 10.085749 22 6 0 0.708051 5.726814 10.947994 23 6 0 1.887540 5.167933 10.446514 24 6 0 2.158844 5.225645 9.077212 25 6 0 1.256673 5.831465 8.222648 26 6 0 0.179410 9.638862 2.801334 27 6 0 1.208561 9.196938 1.976605 28 6 0 1.293819 9.662083 0.677452 29 6 0 0.387288 10.562051 0.148821 30 6 0 -0.640316 11.014756 0.964205 31 6 0 -0.722181 10.547373 2.260277 32 1 0 4.033949 12.265435 5.074223 33 1 0 0.092539 12.789155 3.885888 34 1 0 1.037824 7.884273 5.314115 35 1 0 -2.083964 8.954506 4.114710 36 1 0 -2.736250 7.185263 8.957149 37 1 0 -1.082152 6.781492 10.488171 38 1 0 0.504698 5.689237 12.008238 39 1 0 3.071278 4.794293 8.691966 40 1 0 1.458936 5.871856 7.162707 41 1 0 1.935910 8.498160 2.357461 42 1 0 0.491056 10.901087 -0.870921 43 1 0 -1.372755 11.725227 0.610740 44 1 0 -0.907913 10.824578 5.198145 45 1 0 0.188854 9.904019 6.236032 46 1 0 -0.384454 6.451326 3.703210 47 1 0 -2.152059 6.493389 3.611483 48 1 0 -1.183077 7.378931 2.427673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.838510 0.000000 3 F 8.622851 5.410297 0.000000 4 O 4.662579 4.215145 4.776875 0.000000 5 N 5.392176 3.426211 5.623050 3.000905 0.000000 6 N 6.189044 4.705810 5.796004 3.121983 1.348201 7 N 7.506260 4.542869 5.745695 4.785395 2.185609 8 N 2.551864 5.221663 7.408476 2.815490 4.504402 9 N 9.328320 12.571308 13.275626 9.041310 10.410171 10 C 7.360253 5.174523 5.833572 4.223836 2.074118 11 C 6.326964 3.317074 5.589388 4.106722 1.344318 12 C 3.978726 2.904746 5.889596 2.416082 1.440304 13 C 3.999105 2.859051 4.867026 1.402730 2.492848 14 C 2.842061 3.069541 5.787798 2.436720 3.825374 15 C 3.745905 4.001406 5.464626 2.901180 5.033605 16 C 1.733430 4.202553 7.107445 2.966634 4.296309 17 C 1.713057 6.232527 9.484038 5.015297 5.949623 18 C 2.538798 6.266285 8.779365 4.123886 5.450841 19 C 8.172172 11.459966 12.364260 8.012308 9.404608 20 C 3.975838 7.539541 9.517966 4.801549 6.218914 21 C 4.690328 8.600272 10.872348 6.122137 7.204856 22 C 6.061138 9.820783 11.694134 7.003990 8.143381 23 C 6.749132 10.105906 11.304404 6.802735 8.222183 24 C 6.281403 9.224575 10.008646 5.643561 7.372770 25 C 4.969181 7.916159 9.044706 4.512333 6.327104 26 C 5.201527 2.365500 3.614103 2.344886 2.880774 27 C 6.352032 3.615153 2.342675 2.633047 3.664466 28 C 7.499221 4.068606 1.341727 4.014329 4.612441 29 C 7.730369 3.611933 2.345513 4.923627 4.947590 30 C 6.820968 2.344399 3.600933 4.775705 4.392675 31 C 5.521141 1.357278 4.053410 3.665048 3.357616 32 H 8.271445 6.225925 6.250077 4.905589 3.112050 33 H 6.256506 2.664203 5.785279 4.636346 2.126776 34 H 4.178416 4.757498 5.715277 0.970677 3.401910 35 H 2.838101 2.360608 6.082581 3.347341 4.023748 36 H 2.446021 7.123614 10.557566 6.073875 6.855629 37 H 4.412587 8.592654 11.376955 6.622198 7.418105 38 H 6.757153 10.666938 12.737832 8.023149 8.981910 39 H 7.104096 9.679665 9.872571 5.822882 7.717018 40 H 4.908493 7.323942 8.039793 3.657482 5.829761 41 H 6.506114 4.498480 2.585213 2.239078 3.920183 42 H 8.753483 4.498931 2.583803 5.962673 5.907857 43 H 7.253068 2.556112 4.497932 5.739925 5.047435 44 H 3.717548 2.310192 6.394648 3.346361 2.053455 45 H 3.629192 3.884443 6.710805 2.580356 2.052554 46 H 4.221714 4.812069 5.412769 2.554355 5.201921 47 H 3.528566 4.589390 6.401057 3.897131 5.935074 48 H 4.639445 3.738895 4.676217 3.258533 5.185459 6 7 8 9 10 6 N 0.000000 7 N 2.261349 0.000000 8 N 4.812367 6.664235 0.000000 9 N 9.753521 11.969268 7.608870 0.000000 10 C 1.318491 1.356407 6.114588 10.798520 0.000000 11 C 2.202814 1.316244 5.748704 11.703069 2.080241 12 C 2.434755 3.585878 3.281614 9.911022 3.462034 13 C 3.214405 4.411120 2.959342 9.977201 4.228814 14 C 4.648742 5.821319 2.466538 10.015215 5.718484 15 C 5.701481 6.885717 3.142364 10.299268 6.731527 16 C 4.952939 6.459819 1.300664 8.866688 6.172899 17 C 6.431118 8.099009 2.301037 7.742129 7.690938 18 C 5.696138 7.597748 1.376160 6.844231 7.003493 19 C 8.826678 11.052850 6.467296 1.158935 9.927577 20 C 6.163871 8.255682 2.455710 5.378208 7.458977 21 C 7.124064 9.178577 3.723886 4.819807 8.375630 22 C 7.870138 10.003005 4.863907 3.501137 9.073820 23 C 7.771771 9.994154 5.071897 2.586672 8.945780 24 C 6.898671 9.151571 4.233107 3.502840 8.089840 25 C 6.041665 8.249298 2.855165 4.822205 7.306121 26 C 3.672525 4.168058 4.417856 11.336845 4.295861 27 C 4.059571 4.525079 5.182344 11.567179 4.506517 28 C 5.035238 4.955467 6.524536 12.895765 5.181345 29 C 5.627379 5.087172 7.187113 13.945999 5.646162 30 C 5.350637 4.761023 6.661828 13.763795 5.472272 31 C 4.424141 4.290312 5.337938 12.520365 4.819013 32 H 2.093179 2.143800 6.838454 10.803724 1.077095 33 H 3.225282 2.145277 6.087710 12.468476 3.138332 34 H 3.437031 5.347261 2.003322 8.164745 4.672418 35 H 5.076920 5.886984 3.314789 10.917296 6.022613 36 H 7.320470 8.964923 3.339726 7.696994 8.560659 37 H 7.484370 9.403862 4.063773 5.622018 8.716102 38 H 8.714708 10.798835 5.820762 3.480098 9.883848 39 H 7.113130 9.370807 4.869754 3.483761 8.237500 40 H 5.550882 7.733261 2.502022 5.635275 6.807092 41 H 3.996162 4.876407 4.938879 10.800014 4.553554 42 H 6.541650 5.775383 8.256049 14.956847 6.417218 43 H 6.103811 5.243818 7.413384 14.646830 6.135458 44 H 3.277471 3.908719 3.763160 10.637258 4.105115 45 H 2.593649 4.192552 2.676972 8.929114 3.796381 46 H 5.620967 7.051744 2.938084 9.550317 6.698995 47 H 6.658703 7.845015 3.450188 10.490112 7.723147 48 H 5.905328 6.797305 4.141912 11.244352 6.779701 11 12 13 14 15 11 C 0.000000 12 C 2.507793 0.000000 13 C 3.424529 1.547580 0.000000 14 C 4.698735 2.530703 1.561151 0.000000 15 C 5.859991 3.897028 2.549327 1.529093 0.000000 16 C 5.370572 2.892692 2.506676 1.499387 2.477927 17 C 7.071848 4.650737 4.780232 3.904075 4.682502 18 C 6.699835 4.260169 4.245330 3.658144 4.331890 19 C 10.712658 8.835643 8.896693 8.888296 9.204198 20 C 7.531104 5.236427 5.258018 4.915645 5.447235 21 C 8.482415 6.273140 6.498292 6.127244 6.739483 22 C 9.437814 7.350455 7.562351 7.319805 7.843973 23 C 9.545535 7.545443 7.597779 7.513541 7.880274 24 C 8.710685 6.709718 6.570734 6.568203 6.813834 25 C 7.671024 5.513475 5.318177 5.210244 5.511434 26 C 3.268661 2.526690 1.516811 2.515533 3.006246 27 C 3.978719 3.632743 2.524594 3.554845 3.569813 28 C 4.562505 4.768965 3.792882 4.695835 4.574934 29 C 4.592408 5.104292 4.333041 5.070421 5.083996 30 C 3.981586 4.383616 3.831933 4.405258 4.707072 31 C 3.269925 3.081945 2.547202 3.132962 3.712414 32 H 3.119669 4.447320 5.128501 6.640275 7.572438 33 H 1.077342 2.827902 3.673874 4.707542 5.880824 34 H 4.647546 2.616755 1.920038 2.506344 3.041728 35 H 4.653129 2.759073 2.158348 1.089992 2.154827 36 H 7.947040 5.596490 5.832073 4.937614 5.685783 37 H 8.629640 6.424686 6.786007 6.294357 7.024503 38 H 10.245070 8.208819 8.520794 8.250082 8.823585 39 H 9.036392 7.173899 6.913422 7.040634 7.147265 40 H 7.159834 5.035855 4.603523 4.581291 4.730911 41 H 4.472937 3.887997 2.719421 3.781168 3.656813 42 H 5.416136 6.151303 5.412345 6.114031 6.040795 43 H 4.450506 5.041407 4.675931 5.093683 5.459501 44 H 2.655065 1.086846 2.181239 2.670300 4.139582 45 H 3.279774 1.087453 2.157084 2.839523 4.205355 46 H 6.159830 4.168623 2.766987 2.156146 1.088127 47 H 6.755356 4.689275 3.499656 2.165464 1.088590 48 H 5.810111 4.236687 2.803605 2.164809 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.425562 0.000000 18 C 2.222707 1.367039 0.000000 19 C 7.717236 6.596691 5.685302 0.000000 20 C 3.586137 2.529944 1.466119 4.219274 0.000000 21 C 4.710169 3.019694 2.495812 3.709223 1.398190 22 C 5.961746 4.394660 3.763525 2.446915 2.416601 23 C 6.306033 5.193710 4.257574 1.427737 2.791538 24 C 5.522969 4.931997 3.752541 2.447884 2.416584 25 C 4.142795 3.754622 2.478303 3.711010 1.397660 26 C 3.835859 6.195556 5.729872 10.282660 6.746358 27 C 4.831657 7.197278 6.545548 10.574298 7.385541 28 C 6.074026 8.473498 7.888891 11.920515 8.761582 29 C 6.521208 8.910120 8.514002 12.932466 9.531429 30 C 5.825601 8.128507 7.910233 12.703173 9.052046 31 C 4.496651 6.776501 6.558747 11.441557 7.717038 32 H 7.038091 8.463832 7.679133 10.016380 7.966080 33 H 5.487909 7.221177 7.031584 11.441177 8.015890 34 H 2.506529 4.256192 3.243567 7.111270 3.836145 35 H 2.116250 4.255378 4.323886 9.776737 5.689532 36 H 3.480687 1.076090 2.205174 6.591094 2.929604 37 H 4.816086 2.728139 2.719161 4.572759 2.154025 38 H 6.848345 5.056471 4.635357 2.664929 3.396816 39 H 6.161967 5.868541 4.619253 2.667109 3.396633 40 H 3.759309 4.021117 2.674222 4.583543 2.142894 41 H 4.854363 7.118211 6.290263 9.849343 6.950293 42 H 7.578527 9.969418 9.586265 13.957284 10.600664 43 H 6.468959 8.672724 8.596256 13.569267 9.808156 44 H 3.053487 4.675798 4.602455 9.538125 5.743130 45 H 2.621989 3.929153 3.443279 7.850792 4.301107 46 H 2.746607 4.788030 4.152593 8.491939 5.030547 47 H 2.699549 4.522395 4.398719 9.386976 5.566039 48 H 3.427426 5.712154 5.380683 10.166460 6.485043 21 22 23 24 25 21 C 0.000000 22 C 1.381291 0.000000 23 C 2.404527 1.398222 0.000000 24 C 2.781293 2.419876 1.397114 0.000000 25 C 2.408363 2.781986 2.404963 1.382465 0.000000 26 C 8.007713 9.052715 9.019740 7.923464 6.711738 27 C 8.712117 9.632138 9.403896 8.191020 7.095194 28 C 10.088818 11.014241 10.769609 9.538670 8.461974 29 C 10.814521 11.836576 11.721337 10.551388 9.397923 30 C 10.262957 11.377894 11.423204 10.352293 9.118666 31 C 8.904337 10.037917 10.137234 9.115465 7.855287 32 H 8.837701 9.397678 9.156589 8.312555 7.682566 33 H 8.955225 10.006441 10.215032 9.403518 8.280831 34 H 5.164221 6.041852 5.868735 4.741929 3.566719 35 H 6.792093 8.056495 8.378707 7.518793 6.147227 36 H 2.917284 4.237187 5.259969 5.274132 4.279684 37 H 1.080973 2.128053 3.379997 3.862062 3.391938 38 H 2.141429 1.080223 2.150114 3.397357 3.862173 39 H 3.861561 3.397661 2.149251 1.080284 2.142143 40 H 3.385014 3.861770 3.385646 2.138408 1.079823 41 H 8.301256 9.109624 8.747888 7.477573 6.478661 42 H 11.889993 12.903757 12.763368 11.574001 10.439360 43 H 10.966432 12.131345 12.262548 11.242682 9.979553 44 H 6.677225 7.852344 8.207166 7.469954 6.226093 45 H 5.264167 6.318322 6.560809 5.817246 4.655382 46 H 6.386760 7.362430 7.230575 6.070466 4.847974 47 H 6.768490 7.911527 8.049401 7.075680 5.772386 48 H 7.793379 8.882665 8.866737 7.747351 6.475243 26 27 28 29 30 26 C 0.000000 27 C 1.390909 0.000000 28 C 2.398608 1.382544 0.000000 29 C 2.816259 2.424627 1.382458 0.000000 30 C 2.437227 2.783481 2.377567 1.387718 0.000000 31 C 1.389605 2.373166 2.711703 2.385243 1.380200 32 H 5.188678 5.195549 5.798047 6.360757 6.348637 33 H 3.332889 4.218399 4.638503 4.360336 3.495969 34 H 3.182692 3.590433 4.972403 5.854395 5.615852 35 H 2.704841 3.933318 4.870814 4.941615 4.031679 36 H 7.239840 8.266581 9.535695 9.937093 9.107421 37 H 8.297203 9.139393 10.497298 11.106486 10.431763 38 H 10.023594 10.650495 12.032993 12.822007 12.314336 39 H 8.156733 8.243122 9.543960 10.651579 10.591901 40 H 5.903312 6.165590 7.513429 8.505348 8.323323 41 H 2.140915 1.078136 2.142295 3.396463 3.861523 42 H 3.895612 3.395194 2.139396 1.079624 2.158845 43 H 3.400123 3.862775 3.372184 2.159653 1.079895 44 H 2.886676 4.184136 5.160977 5.219400 4.246649 45 H 3.444931 4.436495 5.672504 6.125889 5.451002 46 H 3.360314 3.613481 4.720252 5.488836 5.328462 47 H 3.998261 4.612566 5.524783 5.915430 5.453092 48 H 2.665198 3.037851 3.796191 4.217992 3.956709 31 32 33 34 35 31 C 0.000000 32 H 5.787124 0.000000 33 H 2.886514 4.149835 0.000000 34 H 4.417652 5.313087 5.195312 0.000000 35 H 2.798321 7.022234 4.415207 3.511343 0.000000 36 H 7.759404 9.312403 8.069904 5.291876 5.196625 37 H 9.055920 9.249808 9.003447 5.699235 6.807835 38 H 10.960359 10.187372 10.795892 7.064962 8.925857 39 H 9.426287 8.356600 9.792297 5.009270 8.052029 40 H 7.116991 7.202105 7.775192 2.764860 5.598675 41 H 3.357703 5.096560 4.913933 3.150432 4.410847 42 H 3.376605 7.053955 5.133308 6.903245 5.939396 43 H 2.128745 7.031853 3.742409 6.533418 4.523331 44 H 2.956756 5.149119 2.565636 3.527710 2.460507 45 H 4.129228 4.659489 3.722427 2.376985 3.250736 46 H 4.355884 7.430062 6.358378 2.582872 3.053454 47 H 4.506118 8.586199 6.689558 3.874128 2.512961 48 H 3.206161 7.622303 5.746660 3.676862 2.477929 36 37 38 39 40 36 H 0.000000 37 H 2.289782 0.000000 38 H 4.695847 2.453918 0.000000 39 H 6.286052 4.942296 4.287880 0.000000 40 H 4.748121 4.282905 4.941972 2.469701 0.000000 41 H 8.191988 8.841046 10.152631 7.425203 5.496851 42 H 10.991534 12.185033 13.893751 11.636120 9.527284 43 H 9.598590 11.049372 13.033072 11.536615 9.230856 44 H 5.542341 6.660427 8.645494 8.025278 5.830175 45 H 4.832426 5.426446 7.154195 6.359975 4.327838 46 H 5.802886 6.828725 8.387184 6.290908 3.962574 47 H 5.421818 6.965382 8.843670 7.482077 5.102624 48 H 6.714456 8.083239 9.873747 8.001328 5.627793 41 42 43 44 45 41 H 0.000000 42 H 4.275992 0.000000 43 H 4.940876 2.519587 0.000000 44 H 4.644248 6.228687 4.698035 0.000000 45 H 4.480175 7.182915 6.115500 1.768484 0.000000 46 H 3.374117 6.441239 6.193072 4.651255 4.320297 47 H 4.722623 6.819516 6.081439 4.777509 4.899034 48 H 3.314466 5.107741 4.714606 4.429866 4.770940 46 47 48 46 H 0.000000 47 H 1.770483 0.000000 48 H 1.767836 1.767631 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393030 0.0703826 0.0656227 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.4992221534 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.4594086235 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65150.chk" B after Tr= -0.002304 -0.000097 0.001997 Rot= 1.000000 0.000064 -0.000080 0.000002 Ang= 0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 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 3.33D-15 for 2034. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 3565 3315. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1488. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 1303 829. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54786977 A.U. after 9 cycles NFock= 9 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 -0.000023053 0.000006873 -0.000048070 2 9 -0.000342839 -0.000107855 -0.000059751 3 9 -0.000228649 0.000100727 0.000143123 4 8 -0.000357712 -0.000094846 0.000285451 5 7 -0.000315199 -0.000475367 0.000132757 6 7 -0.000022863 0.000169818 -0.000135464 7 7 -0.000127789 -0.000264858 0.000136142 8 7 -0.000036214 -0.000026261 -0.000126725 9 7 -0.000150491 0.000058894 -0.000065838 10 6 0.000242070 0.000123615 -0.000040251 11 6 0.000081620 0.000279540 -0.000025408 12 6 0.000218878 0.000142344 0.000060577 13 6 0.000151924 0.000013891 0.000060290 14 6 0.000185265 0.000008098 0.000058316 15 6 -0.000030037 0.000007317 0.000031187 16 6 -0.000007949 -0.000048208 0.000029144 17 6 0.000020362 0.000079174 0.000040648 18 6 0.000055564 -0.000063143 -0.000052223 19 6 0.000245854 -0.000095887 0.000089643 20 6 0.000025156 0.000004162 -0.000010088 21 6 0.000102837 -0.000085789 -0.000088606 22 6 -0.000019421 0.000040027 -0.000209359 23 6 0.000013367 -0.000039592 0.000078880 24 6 -0.000191185 0.000081315 0.000069904 25 6 -0.000035648 0.000037849 0.000063712 26 6 0.000026383 0.000011476 -0.000092048 27 6 -0.000087772 -0.000099093 -0.000002575 28 6 0.000224861 -0.000066063 -0.000222367 29 6 0.000004517 -0.000025587 0.000040625 30 6 0.000004974 -0.000035204 0.000051223 31 6 0.000165249 0.000039020 -0.000124901 32 1 0.000023814 0.000010755 0.000009710 33 1 0.000030171 0.000018501 -0.000015595 34 1 0.000100733 0.000132295 -0.000123266 35 1 -0.000076676 0.000174265 -0.000079989 36 1 0.000006173 0.000006966 -0.000009140 37 1 -0.000036032 0.000024407 0.000002493 38 1 0.000046680 -0.000027460 0.000022054 39 1 0.000021335 -0.000011979 0.000041682 40 1 -0.000035605 0.000020391 -0.000011104 41 1 0.000005808 0.000057410 0.000047775 42 1 0.000033983 -0.000013811 0.000009427 43 1 -0.000015670 0.000012937 0.000014475 44 1 0.000037393 -0.000040944 -0.000017081 45 1 0.000035828 -0.000040983 0.000043814 46 1 0.000000056 0.000032686 -0.000012953 47 1 -0.000012023 -0.000037965 0.000004892 48 1 0.000041969 0.000006143 0.000004860 ------------------------------------------------------------------- Cartesian Forces: Max 0.000475367 RMS 0.000112255 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000286845 RMS 0.000085795 Search for a local minimum. Step number 5 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.09D-05 DEPred=-1.79D-05 R= 6.12D-01 TightC=F SS= 1.41D+00 RLast= 3.91D-02 DXNew= 4.2426D-01 1.1734D-01 Trust test= 6.12D-01 RLast= 3.91D-02 DXMaxT set to 2.52D-01 ITU= 1 1 -1 0 0 Eigenvalues --- 0.00229 0.00380 0.00510 0.00730 0.00981 Eigenvalues --- 0.01177 0.01253 0.01404 0.01602 0.01716 Eigenvalues --- 0.01724 0.01750 0.01780 0.01845 0.01941 Eigenvalues --- 0.02091 0.02123 0.02125 0.02185 0.02193 Eigenvalues --- 0.02224 0.02227 0.02228 0.02243 0.02256 Eigenvalues --- 0.02263 0.02266 0.02281 0.02297 0.02297 Eigenvalues --- 0.02300 0.02317 0.02318 0.02395 0.02490 Eigenvalues --- 0.02545 0.02586 0.03268 0.04372 0.04825 Eigenvalues --- 0.05142 0.05266 0.05462 0.05638 0.05701 Eigenvalues --- 0.05939 0.07075 0.07487 0.09664 0.12668 Eigenvalues --- 0.15627 0.15899 0.15997 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16058 0.17164 Eigenvalues --- 0.17311 0.19055 0.20903 0.21999 0.22307 Eigenvalues --- 0.22385 0.22935 0.23446 0.23495 0.23685 Eigenvalues --- 0.23860 0.24457 0.24588 0.24891 0.24956 Eigenvalues --- 0.24995 0.24997 0.24999 0.25000 0.25187 Eigenvalues --- 0.26659 0.27019 0.28945 0.29512 0.29978 Eigenvalues --- 0.31117 0.31973 0.33518 0.34861 0.34944 Eigenvalues --- 0.34981 0.35045 0.35090 0.35474 0.35832 Eigenvalues --- 0.35939 0.35950 0.35995 0.36003 0.36037 Eigenvalues --- 0.36139 0.36219 0.36317 0.36398 0.36478 Eigenvalues --- 0.38901 0.39622 0.41221 0.42178 0.42911 Eigenvalues --- 0.43612 0.44016 0.45185 0.45855 0.46079 Eigenvalues --- 0.47301 0.47366 0.47451 0.47913 0.47934 Eigenvalues --- 0.48423 0.48788 0.48882 0.49854 0.52650 Eigenvalues --- 0.53235 0.53531 0.54478 0.56748 0.59721 Eigenvalues --- 0.63420 0.65191 1.28648 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-1.92000217D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.74918 0.61848 -0.21034 -0.32600 0.16868 Iteration 1 RMS(Cart)= 0.01134026 RMS(Int)= 0.00002405 Iteration 2 RMS(Cart)= 0.00004535 RMS(Int)= 0.00000045 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27571 -0.00003 -0.00018 -0.00019 -0.00037 3.27534 R2 3.23721 0.00005 0.00010 0.00010 0.00020 3.23741 R3 2.56488 0.00018 0.00005 0.00021 0.00026 2.56514 R4 2.53550 -0.00029 0.00000 -0.00023 -0.00023 2.53527 R5 2.65078 -0.00020 -0.00002 -0.00016 -0.00019 2.65059 R6 1.83431 -0.00018 0.00009 -0.00021 -0.00011 1.83420 R7 2.54773 0.00010 -0.00034 0.00009 -0.00026 2.54748 R8 2.54039 0.00017 0.00021 0.00013 0.00034 2.54073 R9 2.72178 -0.00017 -0.00006 -0.00024 -0.00031 2.72147 R10 2.49159 0.00003 -0.00003 0.00007 0.00005 2.49163 R11 2.56324 -0.00011 -0.00001 -0.00020 -0.00021 2.56303 R12 2.48734 -0.00008 -0.00036 -0.00006 -0.00042 2.48692 R13 2.45790 -0.00011 0.00015 -0.00019 -0.00004 2.45786 R14 2.60057 -0.00007 0.00004 -0.00024 -0.00019 2.60037 R15 2.19007 -0.00016 -0.00002 -0.00009 -0.00011 2.18996 R16 2.03541 0.00003 -0.00011 0.00004 -0.00007 2.03534 R17 2.03588 -0.00001 -0.00001 0.00002 0.00001 2.03590 R18 2.92450 0.00003 0.00037 -0.00043 -0.00006 2.92444 R19 2.05384 -0.00005 0.00009 0.00003 0.00012 2.05396 R20 2.05499 0.00006 -0.00012 0.00032 0.00019 2.05518 R21 2.95015 -0.00020 0.00081 -0.00163 -0.00082 2.94932 R22 2.86636 0.00012 -0.00057 0.00044 -0.00013 2.86622 R23 2.88957 -0.00002 0.00004 -0.00005 -0.00001 2.88956 R24 2.83343 -0.00016 0.00054 -0.00104 -0.00050 2.83293 R25 2.05979 0.00018 0.00005 0.00021 0.00026 2.06004 R26 2.05626 -0.00002 -0.00005 0.00002 -0.00002 2.05624 R27 2.05714 0.00003 0.00007 0.00009 0.00015 2.05729 R28 2.05700 -0.00000 -0.00001 -0.00006 -0.00007 2.05693 R29 2.58333 0.00005 -0.00009 0.00020 0.00010 2.58343 R30 2.03352 -0.00001 -0.00004 -0.00003 -0.00008 2.03344 R31 2.77056 -0.00002 0.00010 -0.00003 0.00007 2.77063 R32 2.69803 0.00009 0.00008 0.00022 0.00030 2.69833 R33 2.64220 -0.00011 -0.00008 -0.00019 -0.00027 2.64192 R34 2.64119 -0.00013 -0.00010 -0.00031 -0.00041 2.64078 R35 2.61026 -0.00002 0.00006 0.00003 0.00009 2.61035 R36 2.04274 0.00004 0.00001 0.00007 0.00008 2.04283 R37 2.64226 -0.00009 -0.00013 -0.00022 -0.00034 2.64191 R38 2.04133 0.00001 -0.00002 0.00001 -0.00000 2.04132 R39 2.64016 -0.00009 -0.00009 -0.00017 -0.00027 2.63990 R40 2.61248 0.00001 0.00008 0.00009 0.00016 2.61265 R41 2.04144 0.00001 -0.00003 -0.00001 -0.00003 2.04141 R42 2.04057 0.00000 -0.00001 0.00002 0.00000 2.04057 R43 2.62844 -0.00004 -0.00013 -0.00007 -0.00020 2.62824 R44 2.62597 0.00011 -0.00014 0.00028 0.00014 2.62611 R45 2.61263 0.00002 -0.00005 -0.00002 -0.00006 2.61257 R46 2.03738 -0.00002 0.00005 -0.00005 -0.00000 2.03738 R47 2.61247 -0.00007 0.00000 -0.00019 -0.00018 2.61228 R48 2.62241 0.00000 0.00006 0.00003 0.00009 2.62250 R49 2.04019 -0.00001 -0.00002 -0.00004 -0.00005 2.04014 R50 2.60820 -0.00006 -0.00005 -0.00010 -0.00015 2.60805 R51 2.04071 0.00001 0.00000 0.00003 0.00003 2.04074 A1 1.56137 -0.00008 0.00021 -0.00053 -0.00032 1.56105 A2 1.86002 0.00007 -0.00030 0.00081 0.00051 1.86053 A3 1.91628 -0.00020 0.00063 -0.00031 0.00032 1.91660 A4 2.12260 0.00008 -0.00048 0.00041 -0.00006 2.12254 A5 2.24166 0.00012 -0.00014 -0.00010 -0.00024 2.24142 A6 1.78217 0.00019 -0.00120 0.00037 -0.00083 1.78134 A7 1.78386 0.00020 -0.00089 0.00032 -0.00057 1.78330 A8 1.95895 -0.00001 0.00049 -0.00041 0.00008 1.95903 A9 2.01449 -0.00018 0.00133 -0.00038 0.00096 2.01544 A10 2.12008 0.00010 -0.00073 0.00020 -0.00053 2.11955 A11 2.14859 0.00009 -0.00060 0.00018 -0.00042 2.14817 A12 1.92794 -0.00001 0.00013 -0.00001 0.00012 1.92806 A13 2.13761 0.00004 0.00020 0.00025 0.00046 2.13807 A14 2.21756 -0.00003 -0.00034 -0.00023 -0.00057 2.21699 A15 1.97294 0.00010 0.00025 0.00031 0.00056 1.97350 A16 1.88277 -0.00001 -0.00057 0.00014 -0.00043 1.88235 A17 1.88091 -0.00004 -0.00022 0.00040 0.00018 1.88109 A18 1.92969 -0.00000 0.00025 -0.00036 -0.00011 1.92958 A19 1.89602 -0.00008 0.00004 -0.00060 -0.00057 1.89545 A20 1.89980 0.00003 0.00026 0.00014 0.00039 1.90019 A21 1.91738 -0.00023 0.00053 -0.00111 -0.00058 1.91680 A22 1.92833 0.00008 0.00170 -0.00232 -0.00062 1.92771 A23 1.86406 0.00008 -0.00115 0.00139 0.00024 1.86429 A24 1.90222 0.00007 0.00088 -0.00088 -0.00000 1.90221 A25 1.93868 0.00028 -0.00051 0.00163 0.00111 1.93979 A26 1.91318 -0.00028 -0.00147 0.00132 -0.00015 1.91302 A27 1.94019 0.00005 0.00017 -0.00003 0.00014 1.94033 A28 1.91916 -0.00004 0.00292 -0.00390 -0.00098 1.91817 A29 1.87925 -0.00006 -0.00146 0.00142 -0.00004 1.87921 A30 1.91651 -0.00006 -0.00015 -0.00043 -0.00059 1.91592 A31 1.91252 0.00002 -0.00079 0.00137 0.00058 1.91311 A32 1.89533 0.00009 -0.00075 0.00167 0.00093 1.89626 A33 1.91625 -0.00003 0.00002 -0.00015 -0.00012 1.91612 A34 1.92865 0.00004 0.00017 0.00023 0.00040 1.92905 A35 1.92782 -0.00001 -0.00014 -0.00003 -0.00017 1.92765 A36 1.89985 -0.00000 0.00001 -0.00008 -0.00007 1.89978 A37 1.89578 -0.00001 -0.00008 -0.00018 -0.00026 1.89552 A38 1.89486 0.00001 0.00001 0.00021 0.00022 1.89508 A39 1.98518 0.00010 -0.00043 0.00073 0.00030 1.98547 A40 2.14521 0.00016 -0.00038 0.00108 0.00069 2.14590 A41 2.15276 -0.00025 0.00078 -0.00175 -0.00098 2.15178 A42 1.92902 0.00001 0.00006 0.00025 0.00032 1.92934 A43 2.10920 -0.00001 -0.00003 -0.00025 -0.00027 2.10893 A44 2.24471 -0.00001 -0.00006 0.00003 -0.00003 2.24468 A45 1.99020 -0.00002 -0.00033 -0.00005 -0.00038 1.98982 A46 2.08571 -0.00001 0.00025 -0.00020 0.00006 2.08577 A47 2.20721 0.00003 0.00008 0.00025 0.00033 2.20754 A48 2.11557 0.00004 0.00000 0.00026 0.00026 2.11583 A49 2.09155 0.00002 0.00014 -0.00003 0.00011 2.09166 A50 2.07606 -0.00006 -0.00014 -0.00023 -0.00037 2.07569 A51 2.10813 0.00003 0.00008 0.00013 0.00021 2.10834 A52 2.09630 -0.00003 -0.00009 -0.00012 -0.00021 2.09609 A53 2.07861 -0.00000 0.00001 -0.00002 -0.00000 2.07861 A54 2.09064 0.00007 0.00007 0.00023 0.00030 2.09093 A55 2.10167 0.00002 0.00007 0.00017 0.00024 2.10192 A56 2.09084 -0.00010 -0.00014 -0.00040 -0.00054 2.09030 A57 2.09371 0.00008 0.00009 0.00020 0.00029 2.09400 A58 2.09644 0.00006 0.00006 0.00027 0.00033 2.09677 A59 2.09303 -0.00015 -0.00015 -0.00048 -0.00062 2.09240 A60 2.09119 0.00009 0.00010 0.00033 0.00042 2.09161 A61 2.09098 -0.00009 -0.00013 -0.00040 -0.00053 2.09045 A62 2.10102 0.00000 0.00004 0.00007 0.00011 2.10112 A63 2.10729 0.00001 0.00004 0.00002 0.00006 2.10736 A64 2.08041 -0.00005 -0.00002 -0.00027 -0.00029 2.08012 A65 2.09546 0.00004 -0.00002 0.00025 0.00022 2.09568 A66 2.10221 -0.00018 -0.00008 -0.00050 -0.00057 2.10163 A67 2.13564 0.00020 -0.00017 0.00055 0.00038 2.13602 A68 2.04533 -0.00002 0.00025 -0.00005 0.00020 2.04552 A69 2.08968 0.00003 -0.00014 0.00007 -0.00007 2.08961 A70 2.08937 -0.00006 -0.00000 -0.00012 -0.00012 2.08925 A71 2.10413 0.00002 0.00014 0.00005 0.00019 2.10431 A72 2.07012 0.00005 -0.00002 0.00007 0.00005 2.07017 A73 2.07432 -0.00002 0.00001 -0.00008 -0.00006 2.07426 A74 2.13874 -0.00003 0.00001 0.00001 0.00001 2.13876 A75 2.06379 0.00003 0.00003 -0.00001 0.00003 2.06382 A76 2.09738 -0.00005 -0.00002 -0.00009 -0.00011 2.09727 A77 2.12200 0.00002 -0.00001 0.00009 0.00008 2.12208 A78 2.07740 0.00003 -0.00004 0.00009 0.00006 2.07745 A79 2.12298 0.00001 0.00005 0.00001 0.00006 2.12304 A80 2.08280 -0.00003 -0.00001 -0.00010 -0.00011 2.08268 A81 2.07501 0.00015 -0.00014 0.00049 0.00036 2.07536 A82 2.05650 -0.00011 0.00026 -0.00035 -0.00009 2.05641 A83 2.15141 -0.00004 -0.00011 -0.00011 -0.00022 2.15119 A84 3.14145 -0.00011 -0.00144 0.00025 -0.00119 3.14026 A85 3.14261 0.00005 0.00211 -0.00248 -0.00036 3.14224 D1 -0.00042 0.00003 0.00200 -0.00296 -0.00097 -0.00138 D2 3.13180 0.00002 -0.00271 0.00345 0.00075 3.13255 D3 0.00663 -0.00003 -0.00146 0.00212 0.00066 0.00729 D4 -3.11301 -0.00001 -0.00058 0.00049 -0.00009 -3.11310 D5 1.19262 -0.00014 0.00023 0.00063 0.00086 1.19348 D6 -0.90667 -0.00013 -0.00228 0.00391 0.00163 -0.90504 D7 -2.98634 0.00012 -0.00078 0.00279 0.00202 -2.98432 D8 0.00646 -0.00001 -0.00021 0.00033 0.00011 0.00658 D9 3.07619 0.00001 -0.00005 0.00034 0.00030 3.07648 D10 -0.00862 0.00001 0.00000 -0.00004 -0.00004 -0.00866 D11 -3.13829 0.00000 0.00010 -0.00081 -0.00071 -3.13900 D12 -3.07206 -0.00002 -0.00017 -0.00009 -0.00025 -3.07232 D13 0.08146 -0.00002 -0.00007 -0.00085 -0.00093 0.08053 D14 -1.38887 0.00007 0.00058 0.00307 0.00365 -1.38522 D15 2.75519 0.00002 0.00051 0.00322 0.00373 2.75892 D16 0.70657 0.00001 0.00063 0.00278 0.00340 0.70998 D17 1.66636 0.00008 0.00081 0.00309 0.00390 1.67025 D18 -0.47277 0.00003 0.00074 0.00324 0.00398 -0.46879 D19 -2.52138 0.00002 0.00086 0.00280 0.00365 -2.51773 D20 -0.00248 0.00001 0.00036 -0.00052 -0.00016 -0.00264 D21 3.13108 -0.00001 0.00014 -0.00016 -0.00003 3.13105 D22 -0.00244 -0.00001 -0.00036 0.00050 0.00014 -0.00230 D23 -3.13585 0.00001 -0.00013 0.00013 0.00000 -3.13585 D24 0.00649 -0.00000 0.00020 -0.00025 -0.00005 0.00644 D25 3.13548 0.00000 0.00010 0.00056 0.00066 3.13614 D26 -0.00595 -0.00002 -0.00195 0.00294 0.00099 -0.00497 D27 -3.13812 -0.00002 0.00278 -0.00353 -0.00074 -3.13886 D28 0.01135 -0.00001 0.00080 -0.00126 -0.00047 0.01089 D29 -3.14126 0.00000 0.00060 -0.00056 0.00004 -3.14122 D30 1.22405 0.00001 -0.00098 -0.00073 -0.00171 1.22234 D31 -2.94408 0.00001 0.00200 -0.00482 -0.00283 -2.94691 D32 -0.83445 -0.00012 0.00042 -0.00274 -0.00232 -0.83676 D33 -2.94639 0.00006 -0.00137 -0.00059 -0.00196 -2.94835 D34 -0.83134 0.00006 0.00161 -0.00469 -0.00308 -0.83441 D35 1.27830 -0.00006 0.00004 -0.00260 -0.00256 1.27574 D36 -0.86273 0.00005 -0.00088 -0.00101 -0.00190 -0.86462 D37 1.25233 0.00005 0.00210 -0.00511 -0.00302 1.24931 D38 -2.92122 -0.00008 0.00052 -0.00303 -0.00250 -2.92372 D39 -0.96798 -0.00007 -0.00464 -0.00157 -0.00621 -0.97419 D40 1.15812 -0.00014 -0.00273 -0.00480 -0.00752 1.15060 D41 -3.06297 -0.00008 -0.00285 -0.00413 -0.00698 -3.06996 D42 -3.07634 0.00012 -0.00691 0.00180 -0.00511 -3.08144 D43 -0.95023 0.00005 -0.00500 -0.00142 -0.00642 -0.95665 D44 1.11186 0.00010 -0.00512 -0.00076 -0.00588 1.10598 D45 1.08166 -0.00010 -0.00591 -0.00046 -0.00638 1.07528 D46 -3.07542 -0.00016 -0.00401 -0.00369 -0.00769 -3.08311 D47 -1.01333 -0.00011 -0.00413 -0.00302 -0.00715 -1.02048 D48 0.08018 -0.00013 -0.00307 -0.00483 -0.00789 0.07229 D49 -3.06590 -0.00020 -0.00347 -0.00470 -0.00817 -3.07408 D50 2.17073 -0.00020 -0.00343 -0.00439 -0.00782 2.16291 D51 -0.97536 -0.00027 -0.00384 -0.00426 -0.00810 -0.98345 D52 -2.00928 -0.00011 -0.00362 -0.00359 -0.00721 -2.01649 D53 1.12781 -0.00019 -0.00403 -0.00346 -0.00749 1.12033 D54 1.01651 -0.00002 0.00212 -0.00364 -0.00152 1.01500 D55 3.11235 -0.00002 0.00226 -0.00369 -0.00143 3.11092 D56 -1.07374 0.00001 0.00229 -0.00330 -0.00101 -1.07475 D57 -1.11113 0.00003 -0.00158 0.00160 0.00003 -1.11110 D58 0.98471 0.00004 -0.00144 0.00155 0.00011 0.98482 D59 3.08180 0.00007 -0.00141 0.00194 0.00053 3.08233 D60 3.09165 -0.00005 -0.00008 -0.00102 -0.00111 3.09055 D61 -1.09569 -0.00005 0.00006 -0.00108 -0.00102 -1.09671 D62 1.00140 -0.00001 0.00008 -0.00068 -0.00060 1.00080 D63 2.30975 -0.00005 -0.00270 -0.00015 -0.00285 2.30690 D64 -0.84212 -0.00005 -0.00787 0.00690 -0.00097 -0.84308 D65 -1.83329 -0.00004 -0.00066 -0.00304 -0.00371 -1.83699 D66 1.29803 -0.00004 -0.00583 0.00401 -0.00182 1.29620 D67 0.25763 -0.00001 -0.00217 -0.00061 -0.00278 0.25484 D68 -2.89424 -0.00001 -0.00734 0.00644 -0.00090 -2.89514 D69 -0.01145 0.00003 0.00072 -0.00098 -0.00027 -0.01172 D70 -3.14112 0.00002 0.00093 -0.00174 -0.00081 3.14125 D71 3.10602 0.00001 -0.00024 0.00080 0.00056 3.10658 D72 -0.02365 -0.00001 -0.00003 0.00004 0.00001 -0.02364 D73 2.89122 0.00002 0.00021 0.00221 0.00242 2.89364 D74 -0.25052 0.00002 0.00006 0.00260 0.00265 -0.24786 D75 -0.26288 0.00004 -0.00001 0.00300 0.00299 -0.25989 D76 2.87856 0.00004 -0.00017 0.00339 0.00323 2.88179 D77 3.13176 0.00000 -0.00014 0.00051 0.00037 3.13213 D78 -0.02821 -0.00000 -0.00018 0.00032 0.00014 -0.02807 D79 -0.00969 0.00000 0.00001 0.00013 0.00014 -0.00955 D80 3.11353 -0.00000 -0.00002 -0.00007 -0.00009 3.11344 D81 -3.13500 0.00000 0.00017 -0.00043 -0.00026 -3.13526 D82 -0.00087 0.00000 0.00004 -0.00022 -0.00017 -0.00105 D83 0.00645 -0.00000 0.00002 -0.00005 -0.00003 0.00642 D84 3.14058 0.00000 -0.00011 0.00016 0.00005 3.14063 D85 0.00607 -0.00000 -0.00002 -0.00013 -0.00015 0.00592 D86 3.13849 -0.00000 -0.00003 -0.00016 -0.00020 3.13830 D87 -3.11732 0.00000 0.00001 0.00006 0.00007 -3.11725 D88 0.01510 0.00000 0.00000 0.00003 0.00003 0.01513 D89 3.13979 0.00000 -0.00002 0.00002 -0.00000 3.13979 D90 0.00087 0.00000 0.00001 0.00005 0.00006 0.00093 D91 0.00731 0.00000 -0.00001 0.00005 0.00004 0.00735 D92 -3.13161 0.00000 0.00001 0.00008 0.00010 -3.13151 D93 3.14021 -0.00000 0.00005 0.00006 0.00011 3.14032 D94 0.00138 -0.00000 0.00003 -0.00013 -0.00010 0.00129 D95 -0.00406 0.00000 0.00002 0.00003 0.00005 -0.00401 D96 3.14030 -0.00000 0.00001 -0.00016 -0.00016 3.14014 D97 0.00035 -0.00000 -0.00004 -0.00003 -0.00007 0.00028 D98 -3.13372 -0.00000 0.00009 -0.00024 -0.00015 -3.13387 D99 3.13916 0.00000 -0.00002 0.00016 0.00014 3.13930 D100 0.00509 0.00000 0.00011 -0.00005 0.00006 0.00515 D101 3.13348 0.00000 0.00003 0.00020 0.00023 3.13371 D102 -0.01331 -0.00006 -0.00040 -0.00060 -0.00100 -0.01431 D103 -0.00384 0.00007 0.00042 0.00007 0.00049 -0.00335 D104 3.13255 0.00001 -0.00001 -0.00072 -0.00073 3.13181 D105 0.03298 -0.00015 -0.00050 -0.00155 -0.00205 0.03093 D106 -3.13385 0.00002 0.00011 0.00006 0.00017 -3.13368 D107 -3.11297 -0.00022 -0.00089 -0.00143 -0.00232 -3.11529 D108 0.00339 -0.00006 -0.00028 0.00018 -0.00010 0.00328 D109 -3.14020 -0.00003 -0.00013 -0.00001 -0.00014 -3.14034 D110 -0.00062 -0.00003 -0.00030 -0.00019 -0.00049 -0.00111 D111 0.00664 0.00003 0.00031 0.00079 0.00110 0.00774 D112 -3.13696 0.00003 0.00013 0.00062 0.00075 -3.13622 D113 -3.13795 -0.00003 -0.00015 -0.00013 -0.00028 -3.13823 D114 -0.00344 0.00001 -0.00012 -0.00016 -0.00028 -0.00372 D115 0.00566 -0.00002 0.00002 0.00005 0.00007 0.00573 D116 3.14017 0.00001 0.00006 0.00001 0.00007 3.14024 D117 -0.00604 0.00004 0.00012 0.00020 0.00032 -0.00572 D118 3.13097 0.00007 0.00016 0.00026 0.00042 3.13139 D119 -3.14043 0.00000 0.00009 0.00024 0.00032 -3.14011 D120 -0.00343 0.00003 0.00013 0.00030 0.00043 -0.00301 D121 3.11822 0.00017 0.00061 0.00129 0.00190 3.12012 D122 0.00162 0.00000 0.00001 -0.00032 -0.00031 0.00131 D123 -0.01888 0.00014 0.00057 0.00123 0.00179 -0.01709 D124 -3.13549 -0.00003 -0.00003 -0.00038 -0.00041 -3.13590 Item Value Threshold Converged? Maximum Force 0.000287 0.000002 NO RMS Force 0.000086 0.000001 NO Maximum Displacement 0.047049 0.000006 NO RMS Displacement 0.011342 0.000004 NO Predicted change in Energy=-9.444644D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.907681 8.072180 6.687981 2 9 0 -1.732800 11.012945 3.026651 3 9 0 2.314576 9.214907 -0.081154 4 8 0 1.177493 8.325225 4.471003 5 7 0 1.081912 11.276938 4.997079 6 7 0 2.349078 11.060641 5.403019 7 7 0 2.201249 12.994093 4.238388 8 7 0 -0.473784 7.326698 6.507183 9 7 0 3.572696 4.024602 12.041442 10 6 0 2.975852 12.117460 4.924718 11 6 0 1.015856 12.426038 4.302185 12 6 0 0.038225 10.313500 5.234805 13 6 0 0.058965 9.136563 4.230171 14 6 0 -1.256772 8.311874 4.386874 15 6 0 -1.251284 7.084623 3.474769 16 6 0 -1.423225 7.882703 5.813572 17 6 0 -2.173642 7.350533 8.057409 18 6 0 -0.874206 7.022171 7.787987 19 6 0 2.820602 4.534522 11.322184 20 6 0 0.074025 6.388963 8.709681 21 6 0 -0.180236 6.329081 10.083107 22 6 0 0.714119 5.720511 10.942102 23 6 0 1.892433 5.162562 10.437338 24 6 0 2.160605 5.223829 9.067716 25 6 0 1.256930 5.832041 8.216306 26 6 0 0.179031 9.637184 2.803474 27 6 0 1.215862 9.196918 1.987702 28 6 0 1.306313 9.655319 0.686540 29 6 0 0.397383 10.546297 0.147165 30 6 0 -0.638295 10.996940 0.953504 31 6 0 -0.725164 10.536754 2.251740 32 1 0 4.030986 12.264402 5.083315 33 1 0 0.095248 12.797168 3.883345 34 1 0 1.027064 7.892425 5.326662 35 1 0 -2.089214 8.962904 4.119334 36 1 0 -2.732432 7.191684 8.963170 37 1 0 -1.076816 6.776780 10.488455 38 1 0 0.513140 5.680301 12.002700 39 1 0 3.072280 4.793300 8.679815 40 1 0 1.457041 5.875206 7.156063 41 1 0 1.945610 8.505592 2.377458 42 1 0 0.505467 10.880158 -0.873806 43 1 0 -1.373328 11.700330 0.591322 44 1 0 -0.913838 10.836012 5.190929 45 1 0 0.175442 9.915951 6.237753 46 1 0 -0.391664 6.458476 3.704950 47 1 0 -2.159365 6.500728 3.614988 48 1 0 -1.191098 7.386983 2.430862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.840845 0.000000 3 F 8.625484 5.410420 0.000000 4 O 4.654854 4.216610 4.775629 0.000000 5 N 5.389478 3.445996 5.617819 2.999750 0.000000 6 N 6.181872 4.723466 5.786543 3.118295 1.348066 7 N 7.505124 4.568369 5.740517 4.785448 2.185668 8 N 2.551918 5.223757 7.399086 2.805316 4.506107 9 N 9.329401 12.579813 13.246867 9.030166 10.412657 10 C 7.354546 5.195577 5.824161 4.221492 2.073335 11 C 6.327895 3.343491 5.586743 4.107468 1.344497 12 C 3.976631 2.915768 5.886264 2.415484 1.440142 13 C 3.996839 2.860016 4.866359 1.402632 2.493145 14 C 2.842190 3.061469 5.790792 2.435755 3.825362 15 C 3.747485 3.983012 5.467912 2.903539 5.033562 16 C 1.733235 4.202521 7.105894 2.960076 4.296883 17 C 1.713162 6.238280 9.479251 5.004242 5.948186 18 C 2.539203 6.271665 8.769254 4.112153 5.451477 19 C 8.173377 11.468187 12.336863 8.000495 9.406921 20 C 3.976313 7.546036 9.501832 4.788856 6.220253 21 C 4.690867 8.610610 10.856532 6.109314 7.207079 22 C 6.061792 9.831156 11.674093 6.991020 8.145701 23 C 6.750159 10.113732 11.279999 6.790488 8.224291 24 C 6.282020 9.228594 9.982698 5.631602 7.373859 25 C 4.969707 7.919140 9.022763 4.499952 6.327792 26 C 5.202540 2.365930 3.613855 2.344956 2.883729 27 C 6.353051 3.615519 2.342576 2.632129 3.660707 28 C 7.502091 4.068843 1.341607 4.013466 4.610939 29 C 7.734790 3.612046 2.345284 4.923140 4.952179 30 C 6.825581 2.344383 3.600779 4.775767 4.403182 31 C 5.524286 1.357415 4.053356 3.665528 3.369018 32 H 8.264066 6.246378 6.238367 4.902496 3.111199 33 H 6.261715 2.694278 5.785781 4.638413 2.127207 34 H 4.167459 4.758628 5.714116 0.970617 3.400964 35 H 2.839229 2.350246 6.091057 3.346891 4.022590 36 H 2.445909 7.130467 10.552986 6.062342 6.853349 37 H 4.412905 8.605459 11.364974 6.609789 7.420696 38 H 6.757909 10.679457 12.718417 8.010208 8.984685 39 H 7.104815 9.681479 9.842728 5.811954 7.717620 40 H 4.908828 7.322806 8.016626 3.645585 5.829292 41 H 6.505604 4.498775 2.585351 2.237290 3.910083 42 H 8.758706 4.499004 2.583454 5.962071 5.912446 43 H 7.258578 2.555884 4.497798 5.740205 5.061439 44 H 3.722277 2.320798 6.391048 3.346044 2.053049 45 H 3.620476 3.893066 6.707902 2.579908 2.052619 46 H 4.222897 4.796032 5.408903 2.556139 5.201789 47 H 3.531674 4.570361 6.406589 3.898227 5.935338 48 H 4.641035 3.714297 4.684153 3.263847 5.184959 6 7 8 9 10 6 N 0.000000 7 N 2.261958 0.000000 8 N 4.809372 6.665027 0.000000 9 N 9.750474 11.967467 7.609590 0.000000 10 C 1.318515 1.356298 6.111921 10.793439 0.000000 11 C 2.203095 1.316021 5.751897 11.705454 2.079508 12 C 2.434452 3.585679 3.286652 9.918317 3.461224 13 C 3.212829 4.412480 2.957062 9.974688 4.228046 14 C 4.646550 5.822639 2.465634 10.014832 5.717242 15 C 5.699954 6.886576 3.139847 10.296718 6.730563 16 C 4.949557 6.460984 1.300644 8.867385 6.170502 17 C 6.423838 8.097800 2.300715 7.743044 7.684701 18 C 5.690946 7.597494 1.376058 6.844869 6.998801 19 C 8.823213 11.051158 6.467880 1.158877 9.922329 20 C 6.159095 8.255015 2.455695 5.378804 7.454006 21 C 7.119572 9.179029 3.724063 4.819771 8.371092 22 C 7.865845 10.002816 4.864099 3.500874 9.068919 23 C 7.767898 9.992758 5.072335 2.586771 8.940547 24 C 6.894484 9.148829 4.233013 3.503596 8.084009 25 C 6.037021 8.246851 2.854904 4.822994 7.300392 26 C 3.673278 4.173390 4.413839 11.329523 4.298099 27 C 4.052410 4.522733 5.174778 11.549251 4.500354 28 C 5.030652 4.956203 6.516986 12.875375 5.177997 29 C 5.630067 5.097425 7.181544 13.931581 5.651731 30 C 5.359723 4.779340 6.658910 13.758208 5.485267 31 C 4.433507 4.306876 5.336332 12.518705 4.831248 32 H 2.092861 2.143429 6.833833 10.794437 1.077058 33 H 3.225630 2.144779 6.093797 12.474177 3.137569 34 H 3.433823 5.346967 1.991537 8.156505 4.670144 35 H 5.074129 5.888355 3.314906 10.918051 6.021192 36 H 7.311993 8.962852 3.339400 7.698104 8.553178 37 H 7.479965 9.405531 4.064060 5.621762 8.712183 38 H 8.710598 10.799342 5.821112 3.479040 9.879260 39 H 7.109147 9.366854 4.869600 3.484516 8.231243 40 H 5.545956 7.729503 2.501192 5.636281 6.800839 41 H 3.980588 4.865702 4.929289 10.775865 4.538229 42 H 6.544464 5.786098 8.250152 14.940220 6.423130 43 H 6.117021 5.268066 7.411831 14.645313 6.153673 44 H 3.277509 3.907481 3.773785 10.651470 4.103981 45 H 2.594570 4.192411 2.682968 8.940477 3.796445 46 H 5.619166 7.051386 2.934802 9.546570 6.697171 47 H 6.657021 7.846488 3.447927 10.487748 7.722274 48 H 5.904433 6.798150 4.139392 11.241112 6.779395 11 12 13 14 15 11 C 0.000000 12 C 2.507661 0.000000 13 C 3.426583 1.547546 0.000000 14 C 4.700889 2.530318 1.560715 0.000000 15 C 5.861336 3.896949 2.549087 1.529089 0.000000 16 C 5.373575 2.894751 2.505237 1.499120 2.477195 17 C 7.073568 4.651733 4.777257 3.903544 4.682098 18 C 6.702606 4.264283 4.242584 3.657494 4.330120 19 C 10.715108 8.842759 8.893935 8.887738 9.201369 20 C 7.533880 5.241949 5.255049 4.914800 5.444693 21 C 8.486612 6.279279 6.495847 6.126782 6.737070 22 C 9.441591 7.357011 7.559673 7.319192 7.841216 23 C 9.548119 7.552257 7.594946 7.512907 7.877477 24 C 8.711634 6.715687 6.567209 6.566946 6.810625 25 C 7.671979 5.518882 5.314533 5.208917 5.508382 26 C 3.274770 2.527569 1.516741 2.514982 3.002001 27 C 3.977945 3.630050 2.524029 3.557141 3.572110 28 C 4.564443 4.767386 3.792402 4.697524 4.574277 29 C 4.602187 5.105612 4.332760 5.069912 5.076834 30 C 3.999024 4.387973 3.831934 4.402286 4.694546 31 C 3.287076 3.087278 2.547465 3.129136 3.699974 32 H 3.118862 4.446471 5.127201 6.638365 7.570992 33 H 1.077350 2.828127 3.677177 4.711619 5.883303 34 H 4.647938 2.616838 1.920257 2.505004 3.045147 35 H 4.654911 2.755791 2.158034 1.090127 2.155349 36 H 7.948139 5.596693 5.828870 4.937092 5.685754 37 H 8.635006 6.430594 6.784150 6.294298 7.022606 38 H 10.249665 8.215623 8.518464 8.249761 8.821049 39 H 9.036106 7.179567 6.909655 7.039204 7.143940 40 H 7.159097 5.040111 4.599121 4.579360 4.727541 41 H 4.465301 3.882149 2.718474 3.785569 3.666522 42 H 5.425967 6.152605 5.412030 6.113618 6.033438 43 H 4.472735 5.047546 4.676065 5.089345 5.443704 44 H 2.653633 1.086908 2.181175 2.671213 4.139081 45 H 3.279216 1.087556 2.156710 2.837261 4.205479 46 H 6.160325 4.169709 2.766058 2.156043 1.088114 47 H 6.757483 4.689397 3.499581 2.165810 1.088671 48 H 5.810729 4.235308 2.803783 2.164653 1.088479 16 17 18 19 20 16 C 0.000000 17 C 2.425105 0.000000 18 C 2.222668 1.367093 0.000000 19 C 7.717849 6.597814 5.685996 0.000000 20 C 3.586148 2.530234 1.466156 4.219930 0.000000 21 C 4.710381 3.020014 2.495905 3.709553 1.398046 22 C 5.961973 4.395177 3.763712 2.447101 2.416661 23 C 6.306501 5.194636 4.258109 1.427895 2.792036 24 C 5.522943 4.932473 3.752575 2.448135 2.416515 25 C 4.142653 3.754982 2.478227 3.711483 1.397442 26 C 3.834856 6.194165 5.726515 10.275382 6.741309 27 C 4.830033 7.192998 6.537676 10.556784 7.373832 28 C 6.072809 8.470646 7.881541 11.900948 8.749766 29 C 6.520546 8.910389 8.509910 12.918765 9.523899 30 C 5.825362 8.131361 7.909779 12.697887 9.049813 31 C 4.496434 6.779077 6.559309 11.439939 7.716726 32 H 7.034272 8.455103 7.671841 10.006976 7.957943 33 H 5.493951 7.227483 7.038228 11.447061 8.022410 34 H 2.498217 4.242068 3.229596 7.102013 3.822760 35 H 2.116795 4.256208 4.324547 9.777418 5.689996 36 H 3.480157 1.076049 2.205174 6.592544 2.929986 37 H 4.816388 2.728040 2.719153 4.573039 2.153805 38 H 6.848750 5.057053 4.635638 2.664637 3.396910 39 H 6.161925 5.869117 4.619305 2.666913 3.396552 40 H 3.758757 4.021302 2.673868 4.584027 2.142523 41 H 4.852208 7.110854 6.278991 9.825637 6.933974 42 H 7.577969 9.970080 9.581974 13.941633 10.592459 43 H 6.469054 8.677770 8.598040 13.567950 9.808833 44 H 3.060914 4.685337 4.614289 9.552335 5.756191 45 H 2.621023 3.925648 3.446585 7.861812 4.308173 46 H 2.745693 4.786973 4.149915 8.487786 5.026831 47 H 2.699172 4.522994 4.397438 9.384398 5.563849 48 H 3.426711 5.711808 5.378876 10.162967 6.482295 21 22 23 24 25 21 C 0.000000 22 C 1.381340 0.000000 23 C 2.404621 1.398041 0.000000 24 C 2.780672 2.419160 1.396973 0.000000 25 C 2.407787 2.781554 2.405212 1.382552 0.000000 26 C 8.004103 9.047868 9.012983 7.914864 6.703710 27 C 8.701100 9.618650 9.387764 8.173407 7.079519 28 C 10.078152 11.000453 10.752045 9.519036 8.444956 29 C 10.809324 11.828744 11.709288 10.536311 9.384778 30 C 10.263935 11.377249 11.418741 10.344230 9.111331 31 C 8.906838 10.039428 10.135964 9.111112 7.851055 32 H 8.829515 9.388797 9.147410 8.303220 7.673740 33 H 8.963765 10.014396 10.221150 9.407384 8.284748 34 H 5.150280 6.028956 5.858330 4.733055 3.556412 35 H 6.793218 8.057416 8.379337 7.518520 6.146882 36 H 2.917541 4.237833 5.261167 5.274959 4.280355 37 H 1.081017 2.128132 3.380052 3.861483 3.391395 38 H 2.141617 1.080221 2.149619 3.396562 3.861738 39 H 3.860921 3.396850 2.148786 1.080266 2.142270 40 H 3.384414 3.861341 3.385881 2.138624 1.079826 41 H 8.284530 9.089905 8.725843 7.454915 6.458661 42 H 11.884293 12.895006 12.749767 11.557137 10.424890 43 H 10.971224 12.134839 12.261796 11.237572 9.974741 44 H 6.692085 7.867311 8.221192 7.481864 6.237377 45 H 5.270568 6.326356 6.571094 5.828000 4.665041 46 H 6.382972 7.358241 7.226447 6.066110 4.843823 47 H 6.766312 7.908998 8.046876 7.072826 5.769779 48 H 7.790882 8.879650 8.863401 7.743448 6.471635 26 27 28 29 30 26 C 0.000000 27 C 1.390804 0.000000 28 C 2.398438 1.382511 0.000000 29 C 2.816050 2.424522 1.382361 0.000000 30 C 2.437077 2.783441 2.377545 1.387765 0.000000 31 C 1.389678 2.373280 2.711767 2.385255 1.380121 32 H 5.190136 5.188179 5.793340 6.365574 6.361130 33 H 3.340455 4.220312 4.643001 4.372270 3.516087 34 H 3.182738 3.589707 4.971570 5.853778 5.615687 35 H 2.707596 3.939815 4.877819 4.946557 4.032982 36 H 7.238711 8.262393 9.533287 9.938365 9.111538 37 H 8.295661 9.131059 10.490130 11.105170 10.436347 38 H 10.019696 10.637696 12.020207 12.815811 12.315728 39 H 8.146501 8.223291 9.521046 10.632881 10.580614 40 H 5.893286 6.148487 7.494445 8.489206 8.312300 41 H 2.140746 1.078134 2.142377 3.396423 3.861480 42 H 3.895373 3.395024 2.139221 1.079596 2.158910 43 H 3.400001 3.862753 3.372183 2.159742 1.079911 44 H 2.886432 4.181257 5.158743 5.219462 4.249422 45 H 3.445577 4.434232 5.671223 6.127141 5.454722 46 H 3.352989 3.610006 4.713145 5.476378 5.313091 47 H 3.995498 4.616239 5.526136 5.910109 5.441789 48 H 2.660732 3.043963 3.798035 4.209490 3.939539 31 32 33 34 35 31 C 0.000000 32 H 5.798582 0.000000 33 H 2.905973 4.148952 0.000000 34 H 4.417909 5.310080 5.196917 0.000000 35 H 2.797417 7.020399 4.419179 3.509238 0.000000 36 H 7.762854 9.302127 8.076004 5.277218 5.197470 37 H 9.061155 9.242249 9.013672 5.684635 6.809537 38 H 10.963564 10.178581 10.805015 7.051744 8.927216 39 H 9.419553 8.346933 9.794424 5.003111 8.051373 40 H 7.109460 7.193282 7.776807 2.756948 5.597457 41 H 3.357746 5.079283 4.910108 3.149207 4.418492 42 H 3.376599 7.059229 5.145259 6.902494 5.944719 43 H 2.128618 7.050021 3.767916 6.533411 4.522484 44 H 2.960402 5.148122 2.564013 3.528488 2.457307 45 H 4.133375 4.659739 3.721704 2.376974 3.244174 46 H 4.342280 7.427550 6.359868 2.588233 3.053776 47 H 4.494984 8.584659 6.693314 3.875562 2.514278 48 H 3.189080 7.622000 5.747564 3.682577 2.478119 36 37 38 39 40 36 H 0.000000 37 H 2.289040 0.000000 38 H 4.696462 2.454213 0.000000 39 H 6.287067 4.941697 4.286902 0.000000 40 H 4.748729 4.282301 4.941540 2.470089 0.000000 41 H 8.184255 8.826784 10.133090 7.400689 5.476559 42 H 10.993404 12.183690 13.886791 11.615078 9.509671 43 H 9.605357 11.058142 13.039135 11.527975 9.221653 44 H 5.551415 6.675905 8.661284 8.035909 5.838871 45 H 4.827552 5.430562 7.161660 6.371569 4.337443 46 H 5.802212 6.825444 8.383130 6.286573 3.958294 47 H 5.422995 6.963668 8.841329 7.479164 5.099891 48 H 6.714529 8.081473 9.871032 7.997062 5.623668 41 42 43 44 45 41 H 0.000000 42 H 4.275897 0.000000 43 H 4.940849 2.519753 0.000000 44 H 4.639280 6.228755 4.702612 0.000000 45 H 4.474873 7.184211 6.120857 1.768865 0.000000 46 H 3.378723 6.428151 6.175385 4.652271 4.323290 47 H 4.733052 6.813957 6.065993 4.778035 4.898364 48 H 3.330627 5.099160 4.692768 4.426132 4.770276 46 47 48 46 H 0.000000 47 H 1.770494 0.000000 48 H 1.767632 1.767808 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2387256 0.0704697 0.0656872 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.6314134354 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.5916025868 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65150.chk" B after Tr= 0.002938 0.000190 -0.000910 Rot= 1.000000 -0.000043 0.000039 -0.000044 Ang= -0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 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 1458. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2740 415. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1458. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 1306 830. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54787075 A.U. after 9 cycles NFock= 9 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 0.000033099 -0.000133515 -0.000005028 2 9 0.000049205 0.000085671 0.000063425 3 9 -0.000133929 0.000069717 0.000084372 4 8 -0.000116610 0.000107483 -0.000144404 5 7 -0.000563446 -0.000486306 -0.000028617 6 7 -0.000070211 0.000517541 -0.000267317 7 7 -0.000034242 -0.000366387 0.000215701 8 7 -0.000143323 -0.000156826 0.000103052 9 7 -0.000048803 -0.000016409 -0.000023773 10 6 0.000814113 0.000121995 0.000074787 11 6 -0.000160883 0.000068674 -0.000041540 12 6 0.000031255 0.000137427 -0.000058558 13 6 0.000315073 -0.000146505 0.000082645 14 6 -0.000043037 -0.000010288 0.000045925 15 6 -0.000042019 -0.000013250 -0.000027112 16 6 0.000001197 0.000140853 -0.000012023 17 6 0.000039193 0.000090943 0.000126965 18 6 -0.000087102 -0.000004738 0.000032567 19 6 0.000035592 0.000056706 0.000001500 20 6 -0.000049154 0.000033168 -0.000019518 21 6 0.000022493 -0.000039233 0.000082669 22 6 -0.000134355 0.000076771 -0.000051348 23 6 0.000077021 -0.000080104 0.000019344 24 6 -0.000073848 0.000050949 -0.000075621 25 6 0.000116904 -0.000042773 -0.000001196 26 6 0.000007257 0.000169382 0.000007530 27 6 0.000029249 0.000006247 0.000009403 28 6 0.000183022 -0.000102378 -0.000201860 29 6 -0.000035327 0.000043967 0.000051332 30 6 0.000019874 0.000001991 -0.000022708 31 6 0.000024118 0.000019897 0.000015220 32 1 0.000070739 0.000024313 0.000013067 33 1 -0.000111481 -0.000098322 -0.000051918 34 1 0.000051025 -0.000005290 -0.000018552 35 1 -0.000027535 -0.000064342 -0.000014609 36 1 -0.000012569 -0.000003504 0.000017117 37 1 -0.000005370 -0.000011356 0.000023961 38 1 -0.000015827 -0.000000298 0.000020200 39 1 0.000023342 -0.000010098 -0.000020577 40 1 0.000011573 -0.000013562 -0.000010570 41 1 -0.000030659 0.000024544 0.000018462 42 1 0.000020036 -0.000007546 -0.000012791 43 1 -0.000009237 0.000000469 0.000007677 44 1 -0.000052726 -0.000079774 -0.000041753 45 1 -0.000023392 0.000009806 0.000033776 46 1 0.000028786 0.000033805 0.000017916 47 1 0.000024493 0.000015930 0.000003044 48 1 -0.000003574 -0.000015447 -0.000020264 ------------------------------------------------------------------- Cartesian Forces: Max 0.000814113 RMS 0.000130324 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000568131 RMS 0.000106004 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= -9.81D-07 DEPred=-9.44D-06 R= 1.04D-01 Trust test= 1.04D-01 RLast= 3.21D-02 DXMaxT set to 2.52D-01 ITU= 0 1 1 -1 0 0 Eigenvalues --- 0.00249 0.00379 0.00531 0.00784 0.01074 Eigenvalues --- 0.01161 0.01265 0.01401 0.01624 0.01721 Eigenvalues --- 0.01726 0.01759 0.01780 0.01845 0.01958 Eigenvalues --- 0.02116 0.02125 0.02131 0.02185 0.02193 Eigenvalues --- 0.02224 0.02227 0.02227 0.02236 0.02256 Eigenvalues --- 0.02263 0.02265 0.02281 0.02297 0.02298 Eigenvalues --- 0.02302 0.02316 0.02318 0.02396 0.02488 Eigenvalues --- 0.02542 0.02583 0.03343 0.04448 0.04936 Eigenvalues --- 0.05134 0.05438 0.05507 0.05631 0.05700 Eigenvalues --- 0.05952 0.07121 0.08101 0.09644 0.12804 Eigenvalues --- 0.15642 0.15829 0.15997 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16019 0.16101 0.17187 Eigenvalues --- 0.18737 0.19460 0.21417 0.21991 0.22362 Eigenvalues --- 0.22461 0.22846 0.23339 0.23491 0.23546 Eigenvalues --- 0.23765 0.24348 0.24587 0.24941 0.24986 Eigenvalues --- 0.24997 0.24999 0.25000 0.25141 0.26159 Eigenvalues --- 0.26684 0.28664 0.29510 0.29847 0.30920 Eigenvalues --- 0.31121 0.33487 0.34789 0.34840 0.34966 Eigenvalues --- 0.35016 0.35067 0.35242 0.35505 0.35834 Eigenvalues --- 0.35949 0.35976 0.35996 0.36007 0.36038 Eigenvalues --- 0.36218 0.36253 0.36380 0.36475 0.37165 Eigenvalues --- 0.38348 0.39850 0.41228 0.42177 0.42908 Eigenvalues --- 0.43615 0.44007 0.45109 0.45930 0.46085 Eigenvalues --- 0.47296 0.47345 0.47461 0.47890 0.47935 Eigenvalues --- 0.48391 0.48871 0.48984 0.49986 0.52888 Eigenvalues --- 0.53195 0.53521 0.54531 0.56647 0.59923 Eigenvalues --- 0.64217 0.65599 1.28565 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-1.25370062D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.31378 0.57897 0.30404 -0.07079 -0.22275 RFO-DIIS coefs: 0.09675 Iteration 1 RMS(Cart)= 0.00708873 RMS(Int)= 0.00000979 Iteration 2 RMS(Cart)= 0.00002097 RMS(Int)= 0.00000033 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27534 0.00005 0.00011 0.00008 0.00019 3.27552 R2 3.23741 -0.00000 -0.00011 0.00011 -0.00000 3.23740 R3 2.56514 0.00003 -0.00019 0.00024 0.00005 2.56519 R4 2.53527 -0.00017 0.00025 -0.00047 -0.00022 2.53505 R5 2.65059 -0.00014 0.00020 -0.00041 -0.00021 2.65038 R6 1.83420 -0.00002 0.00020 -0.00033 -0.00013 1.83407 R7 2.54748 0.00032 0.00001 0.00024 0.00025 2.54772 R8 2.54073 -0.00011 -0.00020 0.00020 0.00000 2.54073 R9 2.72147 -0.00017 0.00028 -0.00050 -0.00022 2.72125 R10 2.49163 0.00006 -0.00004 0.00005 0.00001 2.49164 R11 2.56303 -0.00002 0.00014 -0.00012 0.00001 2.56304 R12 2.48692 0.00027 0.00019 -0.00009 0.00010 2.48702 R13 2.45786 0.00002 0.00013 -0.00019 -0.00006 2.45781 R14 2.60037 0.00006 0.00017 -0.00013 0.00003 2.60040 R15 2.18996 -0.00004 0.00008 -0.00009 -0.00002 2.18994 R16 2.03534 0.00007 -0.00000 0.00008 0.00008 2.03542 R17 2.03590 0.00008 -0.00003 0.00010 0.00006 2.03596 R18 2.92444 -0.00022 0.00028 -0.00050 -0.00022 2.92422 R19 2.05396 0.00001 -0.00006 0.00004 -0.00002 2.05394 R20 2.05518 0.00002 -0.00021 0.00023 0.00002 2.05521 R21 2.94932 0.00029 0.00098 -0.00067 0.00030 2.94963 R22 2.86622 0.00009 -0.00022 0.00045 0.00023 2.86645 R23 2.88956 -0.00000 0.00003 -0.00005 -0.00002 2.88954 R24 2.83293 0.00024 0.00067 -0.00053 0.00014 2.83307 R25 2.06004 -0.00001 -0.00016 0.00019 0.00003 2.06007 R26 2.05624 0.00001 0.00000 -0.00001 -0.00001 2.05623 R27 2.05729 -0.00003 -0.00008 0.00004 -0.00004 2.05725 R28 2.05693 0.00001 0.00004 -0.00001 0.00003 2.05696 R29 2.58343 -0.00007 -0.00012 0.00009 -0.00003 2.58340 R30 2.03344 0.00002 0.00003 -0.00001 0.00003 2.03346 R31 2.77063 -0.00005 0.00001 -0.00008 -0.00007 2.77056 R32 2.69833 -0.00004 -0.00018 0.00014 -0.00004 2.69829 R33 2.64192 0.00004 0.00017 -0.00014 0.00003 2.64195 R34 2.64078 0.00008 0.00025 -0.00018 0.00007 2.64086 R35 2.61035 -0.00010 -0.00003 -0.00006 -0.00009 2.61026 R36 2.04283 0.00001 -0.00007 0.00009 0.00002 2.04285 R37 2.64191 0.00010 0.00018 -0.00009 0.00009 2.64201 R38 2.04132 0.00002 -0.00001 0.00004 0.00003 2.04135 R39 2.63990 0.00004 0.00015 -0.00011 0.00004 2.63994 R40 2.61265 -0.00009 -0.00007 -0.00002 -0.00009 2.61255 R41 2.04141 0.00003 0.00000 0.00004 0.00004 2.04145 R42 2.04057 0.00001 -0.00001 0.00003 0.00001 2.04059 R43 2.62824 0.00004 0.00007 -0.00002 0.00006 2.62830 R44 2.62611 -0.00002 -0.00017 0.00017 0.00000 2.62611 R45 2.61257 0.00008 0.00001 0.00007 0.00008 2.61265 R46 2.03738 -0.00003 0.00003 -0.00006 -0.00003 2.03735 R47 2.61228 0.00003 0.00012 -0.00008 0.00004 2.61232 R48 2.62250 0.00000 -0.00002 -0.00002 -0.00004 2.62246 R49 2.04014 0.00001 0.00003 -0.00001 0.00002 2.04016 R50 2.60805 0.00001 0.00009 -0.00008 0.00001 2.60806 R51 2.04074 0.00000 -0.00002 0.00003 0.00001 2.04074 A1 1.56105 0.00015 0.00036 -0.00022 0.00014 1.56119 A2 1.86053 0.00009 -0.00059 0.00081 0.00022 1.86076 A3 1.91660 -0.00028 0.00012 -0.00064 -0.00052 1.91608 A4 2.12254 0.00044 -0.00016 0.00062 0.00046 2.12300 A5 2.24142 -0.00016 0.00004 0.00001 0.00006 2.24148 A6 1.78134 0.00051 -0.00004 0.00096 0.00093 1.78227 A7 1.78330 0.00041 -0.00008 0.00082 0.00074 1.78404 A8 1.95903 0.00009 0.00021 -0.00018 0.00002 1.95905 A9 2.01544 -0.00057 0.00002 -0.00105 -0.00104 2.01440 A10 2.11955 0.00030 -0.00001 0.00057 0.00057 2.12011 A11 2.14817 0.00027 -0.00001 0.00048 0.00047 2.14864 A12 1.92806 -0.00007 -0.00002 -0.00009 -0.00011 1.92795 A13 2.13807 -0.00008 -0.00018 -0.00008 -0.00026 2.13781 A14 2.21699 0.00015 0.00019 0.00018 0.00037 2.21736 A15 1.97350 -0.00023 -0.00023 -0.00011 -0.00035 1.97315 A16 1.88235 0.00009 -0.00006 0.00023 0.00017 1.88251 A17 1.88109 0.00012 -0.00024 0.00054 0.00030 1.88139 A18 1.92958 -0.00008 0.00035 -0.00088 -0.00053 1.92906 A19 1.89545 0.00015 0.00033 0.00013 0.00046 1.89592 A20 1.90019 -0.00003 -0.00017 0.00014 -0.00003 1.90016 A21 1.91680 0.00018 0.00060 -0.00027 0.00033 1.91713 A22 1.92771 0.00001 0.00139 -0.00116 0.00024 1.92795 A23 1.86429 -0.00004 -0.00079 0.00089 0.00010 1.86439 A24 1.90221 -0.00007 0.00040 -0.00051 -0.00011 1.90211 A25 1.93979 -0.00027 -0.00092 0.00030 -0.00062 1.93917 A26 1.91302 0.00019 -0.00069 0.00076 0.00007 1.91309 A27 1.94033 -0.00014 0.00006 -0.00024 -0.00017 1.94016 A28 1.91817 0.00026 0.00225 -0.00182 0.00044 1.91861 A29 1.87921 -0.00002 -0.00078 0.00073 -0.00005 1.87916 A30 1.91592 -0.00002 0.00035 -0.00018 0.00018 1.91610 A31 1.91311 0.00006 -0.00084 0.00076 -0.00008 1.91302 A32 1.89626 -0.00013 -0.00110 0.00078 -0.00032 1.89594 A33 1.91612 -0.00007 0.00014 -0.00034 -0.00020 1.91592 A34 1.92905 0.00000 -0.00024 0.00026 0.00003 1.92908 A35 1.92765 0.00004 0.00007 0.00002 0.00008 1.92773 A36 1.89978 0.00003 0.00003 0.00005 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-0.00005 0.00000 2.07426 A74 2.13876 -0.00005 0.00003 -0.00015 -0.00012 2.13864 A75 2.06382 0.00002 -0.00003 0.00009 0.00006 2.06388 A76 2.09727 -0.00003 0.00012 -0.00025 -0.00013 2.09714 A77 2.12208 0.00001 -0.00009 0.00016 0.00007 2.12214 A78 2.07745 0.00001 -0.00006 0.00006 0.00001 2.07746 A79 2.12304 0.00001 -0.00004 0.00009 0.00005 2.12309 A80 2.08268 -0.00002 0.00010 -0.00016 -0.00006 2.08263 A81 2.07536 -0.00003 -0.00035 0.00039 0.00004 2.07540 A82 2.05641 0.00002 0.00022 -0.00029 -0.00007 2.05634 A83 2.15119 0.00001 0.00011 -0.00008 0.00003 2.15122 A84 3.14026 -0.00001 0.00004 -0.00089 -0.00085 3.13941 A85 3.14224 0.00007 0.00137 -0.00007 0.00129 3.14354 D1 -0.00138 0.00007 0.00171 -0.00043 0.00128 -0.00010 D2 3.13255 0.00004 -0.00201 0.00271 0.00070 3.13324 D3 0.00729 -0.00007 -0.00121 -0.00001 -0.00121 0.00608 D4 -3.11310 -0.00001 -0.00031 0.00013 -0.00018 -3.11329 D5 1.19348 0.00009 0.00064 -0.00264 -0.00200 1.19148 D6 -0.90504 0.00005 -0.00113 -0.00110 -0.00223 -0.90727 D7 -2.98432 -0.00016 -0.00060 -0.00190 -0.00250 -2.98683 D8 0.00658 0.00000 -0.00022 0.00020 -0.00002 0.00655 D9 3.07648 -0.00002 -0.00023 0.00018 -0.00005 3.07643 D10 -0.00866 0.00000 0.00006 -0.00005 0.00001 -0.00865 D11 -3.13900 -0.00004 0.00066 -0.00100 -0.00033 -3.13933 D12 -3.07232 -0.00001 0.00007 -0.00005 0.00002 -3.07230 D13 0.08053 -0.00005 0.00068 -0.00100 -0.00032 0.08021 D14 -1.38522 -0.00014 -0.00153 -0.00090 -0.00244 -1.38766 D15 2.75892 0.00006 -0.00179 0.00013 -0.00166 2.75726 D16 0.70998 -0.00002 -0.00143 -0.00044 -0.00187 0.70811 D17 1.67025 -0.00016 -0.00154 -0.00095 -0.00249 1.66777 D18 -0.46879 0.00004 -0.00179 0.00008 -0.00171 -0.47050 D19 -2.51773 -0.00004 -0.00143 -0.00049 -0.00192 -2.51965 D20 -0.00264 -0.00000 0.00033 -0.00030 0.00003 -0.00261 D21 3.13105 -0.00001 0.00010 -0.00023 -0.00013 3.13092 D22 -0.00230 0.00000 -0.00030 0.00027 -0.00003 -0.00233 D23 -3.13585 0.00001 -0.00007 0.00020 0.00014 -3.13571 D24 0.00644 0.00000 0.00013 -0.00012 0.00001 0.00645 D25 3.13614 0.00004 -0.00051 0.00088 0.00037 3.13651 D26 -0.00497 -0.00006 -0.00171 0.00074 -0.00097 -0.00594 D27 -3.13886 -0.00002 0.00203 -0.00242 -0.00038 -3.13925 D28 0.01089 0.00001 0.00076 -0.00075 0.00000 0.01089 D29 -3.14122 0.00001 0.00030 -0.00020 0.00010 -3.14112 D30 1.22234 0.00006 0.00029 0.00516 0.00545 1.22778 D31 -2.94691 0.00014 0.00262 0.00325 0.00587 -2.94104 D32 -0.83676 0.00016 0.00145 0.00405 0.00550 -0.83127 D33 -2.94835 -0.00005 0.00030 0.00474 0.00504 -2.94331 D34 -0.83441 0.00003 0.00264 0.00283 0.00547 -0.82894 D35 1.27574 0.00005 0.00146 0.00363 0.00509 1.28083 D36 -0.86462 -0.00005 0.00051 0.00446 0.00497 -0.85965 D37 1.24931 0.00003 0.00285 0.00255 0.00540 1.25471 D38 -2.92372 0.00005 0.00167 0.00335 0.00502 -2.91870 D39 -0.97419 0.00008 0.00359 0.00100 0.00459 -0.96960 D40 1.15060 0.00013 0.00561 -0.00061 0.00500 1.15560 D41 -3.06996 0.00010 0.00509 -0.00025 0.00483 -3.06512 D42 -3.08144 -0.00011 0.00173 0.00238 0.00411 -3.07733 D43 -0.95665 -0.00006 0.00375 0.00076 0.00451 -0.95214 D44 1.10598 -0.00008 0.00322 0.00112 0.00434 1.11032 D45 1.07528 0.00015 0.00304 0.00186 0.00490 1.08019 D46 -3.08311 0.00020 0.00506 0.00025 0.00531 -3.07781 D47 -1.02048 0.00017 0.00453 0.00060 0.00514 -1.01534 D48 0.07229 0.00009 0.00329 -0.00205 0.00123 0.07352 D49 -3.07408 0.00013 0.00303 -0.00157 0.00146 -3.07262 D50 2.16291 0.00013 0.00300 -0.00166 0.00134 2.16425 D51 -0.98345 0.00018 0.00275 -0.00118 0.00157 -0.98189 D52 -2.01649 -0.00000 0.00246 -0.00161 0.00085 -2.01564 D53 1.12033 0.00004 0.00221 -0.00113 0.00108 1.12141 D54 1.01500 0.00009 0.00223 -0.00233 -0.00010 1.01489 D55 3.11092 0.00008 0.00220 -0.00231 -0.00011 3.11081 D56 -1.07475 0.00010 0.00188 -0.00188 0.00000 -1.07475 D57 -1.11110 -0.00012 -0.00090 0.00024 -0.00066 -1.11177 D58 0.98482 -0.00013 -0.00092 0.00025 -0.00067 0.98415 D59 3.08233 -0.00012 -0.00124 0.00069 -0.00055 3.08178 D60 3.09055 0.00001 0.00075 -0.00108 -0.00033 3.09022 D61 -1.09671 0.00001 0.00073 -0.00107 -0.00034 -1.09705 D62 1.00080 0.00002 0.00041 -0.00063 -0.00022 1.00058 D63 2.30690 0.00002 0.00073 -0.00117 -0.00044 2.30646 D64 -0.84308 -0.00002 -0.00335 0.00227 -0.00108 -0.84417 D65 -1.83699 -0.00000 0.00253 -0.00278 -0.00025 -1.83725 D66 1.29620 -0.00004 -0.00156 0.00066 -0.00089 1.29531 D67 0.25484 -0.00002 0.00104 -0.00148 -0.00044 0.25440 D68 -2.89514 -0.00006 -0.00305 0.00196 -0.00108 -2.89623 D69 -0.01172 0.00005 0.00054 0.00042 0.00096 -0.01076 D70 3.14125 0.00005 0.00103 -0.00018 0.00086 -3.14108 D71 3.10658 -0.00001 -0.00044 0.00027 -0.00017 3.10641 D72 -0.02364 -0.00001 0.00005 -0.00033 -0.00027 -0.02391 D73 2.89364 0.00002 -0.00130 0.00115 -0.00016 2.89349 D74 -0.24786 0.00002 -0.00153 0.00129 -0.00024 -0.24810 D75 -0.25989 0.00003 -0.00182 0.00177 -0.00005 -0.25994 D76 2.88179 0.00002 -0.00205 0.00192 -0.00013 2.88166 D77 3.13213 -0.00000 -0.00029 0.00016 -0.00013 3.13200 D78 -0.02807 0.00000 -0.00010 -0.00001 -0.00011 -0.02818 D79 -0.00955 0.00000 -0.00006 0.00002 -0.00004 -0.00959 D80 3.11344 0.00001 0.00013 -0.00015 -0.00003 3.11341 D81 -3.13526 -0.00000 0.00022 -0.00014 0.00008 -3.13518 D82 -0.00105 -0.00000 0.00010 -0.00003 0.00007 -0.00098 D83 0.00642 -0.00000 -0.00000 0.00000 -0.00000 0.00642 D84 3.14063 -0.00000 -0.00012 0.00011 -0.00001 3.14062 D85 0.00592 0.00000 0.00009 -0.00004 0.00005 0.00597 D86 3.13830 0.00000 0.00013 -0.00008 0.00005 3.13834 D87 -3.11725 -0.00000 -0.00010 0.00013 0.00003 -3.11722 D88 0.01513 -0.00000 -0.00006 0.00009 0.00003 0.01516 D89 3.13979 -0.00000 -0.00004 0.00007 0.00003 3.13982 D90 0.00093 -0.00000 -0.00006 0.00005 -0.00001 0.00092 D91 0.00735 -0.00000 -0.00007 0.00011 0.00003 0.00739 D92 -3.13151 -0.00000 -0.00010 0.00009 -0.00001 -3.13152 D93 3.14032 -0.00000 -0.00003 -0.00005 -0.00008 3.14024 D94 0.00129 -0.00000 0.00012 -0.00016 -0.00004 0.00124 D95 -0.00401 0.00000 -0.00000 -0.00003 -0.00003 -0.00404 D96 3.14014 0.00000 0.00014 -0.00014 0.00000 3.14014 D97 0.00028 0.00000 0.00003 0.00001 0.00004 0.00032 D98 -3.13387 0.00000 0.00015 -0.00010 0.00005 -3.13381 D99 3.13930 0.00000 -0.00011 0.00011 0.00000 3.13930 D100 0.00515 0.00000 0.00001 0.00001 0.00002 0.00517 D101 3.13371 0.00001 -0.00021 0.00027 0.00006 3.13377 D102 -0.01431 0.00002 0.00047 -0.00044 0.00002 -0.01429 D103 -0.00335 -0.00004 0.00003 -0.00018 -0.00015 -0.00351 D104 3.13181 -0.00002 0.00071 -0.00090 -0.00020 3.13162 D105 0.03093 0.00004 0.00105 -0.00103 0.00002 0.03095 D106 -3.13368 -0.00002 0.00002 -0.00021 -0.00019 -3.13387 D107 -3.11529 0.00009 0.00080 -0.00056 0.00024 -3.11505 D108 0.00328 0.00003 -0.00022 0.00025 0.00003 0.00331 D109 -3.14034 0.00001 -0.00003 0.00006 0.00003 -3.14031 D110 -0.00111 0.00003 0.00012 0.00010 0.00022 -0.00089 D111 0.00774 -0.00000 -0.00071 0.00078 0.00007 0.00781 D112 -3.13622 0.00001 -0.00056 0.00083 0.00027 -3.13595 D113 -3.13823 0.00001 0.00007 -0.00002 0.00004 -3.13818 D114 -0.00372 0.00000 0.00018 -0.00009 0.00009 -0.00364 D115 0.00573 -0.00000 -0.00009 -0.00007 -0.00015 0.00558 D116 3.14024 -0.00001 0.00002 -0.00013 -0.00011 3.14013 D117 -0.00572 -0.00001 -0.00010 0.00013 0.00003 -0.00569 D118 3.13139 -0.00002 -0.00009 0.00012 0.00004 3.13142 D119 -3.14011 -0.00000 -0.00021 0.00019 -0.00002 -3.14013 D120 -0.00301 -0.00001 -0.00020 0.00019 -0.00001 -0.00302 D121 3.12012 -0.00006 -0.00076 0.00059 -0.00017 3.11995 D122 0.00131 -0.00000 0.00026 -0.00023 0.00003 0.00135 D123 -0.01709 -0.00005 -0.00077 0.00059 -0.00018 -0.01727 D124 -3.13590 0.00001 0.00025 -0.00023 0.00002 -3.13588 Item Value Threshold Converged? Maximum Force 0.000568 0.000002 NO RMS Force 0.000106 0.000001 NO Maximum Displacement 0.031591 0.000006 NO RMS Displacement 0.007087 0.000004 NO Predicted change in Energy=-6.161101D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.905722 8.071856 6.685451 2 9 0 -1.728555 11.015943 3.035652 3 9 0 2.308276 9.222390 -0.088384 4 8 0 1.182080 8.320474 4.464589 5 7 0 1.083781 11.274304 4.993902 6 7 0 2.353938 11.062947 5.393480 7 7 0 2.193457 12.995721 4.230818 8 7 0 -0.472341 7.324143 6.507784 9 7 0 3.564597 4.022961 12.049471 10 6 0 2.975121 12.122041 4.912906 11 6 0 1.010318 12.423480 4.299875 12 6 0 0.044836 10.307040 5.236109 13 6 0 0.063347 9.132742 4.228530 14 6 0 -1.252608 8.308171 4.385605 15 6 0 -1.246622 7.080113 3.474608 16 6 0 -1.420419 7.880548 5.812687 17 6 0 -2.173309 7.352411 8.056906 18 6 0 -0.874177 7.021923 7.788711 19 6 0 2.814866 4.533873 11.328465 20 6 0 0.072594 6.388747 8.711864 21 6 0 -0.182567 6.331201 10.085237 22 6 0 0.710364 5.722502 10.945543 23 6 0 1.888188 5.162093 10.442223 24 6 0 2.157241 5.221071 9.072651 25 6 0 1.254978 5.829384 8.219893 26 6 0 0.180570 9.637896 2.803066 27 6 0 1.214766 9.198955 1.983194 28 6 0 1.302669 9.661550 0.683296 29 6 0 0.393713 10.555779 0.149316 30 6 0 -0.639271 11.005195 0.959751 31 6 0 -0.723630 10.540683 2.256616 32 1 0 4.030470 12.272904 5.066598 33 1 0 0.086308 12.791133 3.885397 34 1 0 1.034513 7.886744 5.320196 35 1 0 -2.084893 8.958951 4.116904 36 1 0 -2.732913 7.195379 8.962498 37 1 0 -1.078708 6.780812 10.489468 38 1 0 0.508713 5.684045 12.006095 39 1 0 3.068520 4.788649 8.685866 40 1 0 1.455715 5.870758 7.159689 41 1 0 1.944492 8.505375 2.368922 42 1 0 0.499825 10.892930 -0.870791 43 1 0 -1.374169 11.710921 0.601853 44 1 0 -0.909296 10.826256 5.198762 45 1 0 0.189162 9.907918 6.237445 46 1 0 -0.386929 6.454444 3.705804 47 1 0 -2.154635 6.496195 3.615018 48 1 0 -1.186009 7.381460 2.430417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.834708 0.000000 3 F 8.625216 5.410401 0.000000 4 O 4.658773 4.216540 4.776122 0.000000 5 N 5.388241 3.436674 5.615992 3.002489 0.000000 6 N 6.187071 4.714691 5.782782 3.123659 1.348197 7 N 7.501420 4.553035 5.736438 4.789099 2.185625 8 N 2.551859 5.221414 7.405715 2.811482 4.507452 9 N 9.329057 12.576493 13.264235 9.037446 10.417172 10 C 7.357325 5.183831 5.819413 4.227043 2.074219 11 C 6.321627 3.328790 5.584665 4.109901 1.344498 12 C 3.975227 2.913669 5.886412 2.415576 1.440024 13 C 3.997163 2.860125 4.866568 1.402521 2.492662 14 C 2.842169 3.062829 5.790705 2.436000 3.824484 15 C 3.747757 3.989449 5.470061 2.901233 5.032918 16 C 1.733333 4.199711 7.108188 2.963765 4.296394 17 C 1.713161 6.231554 9.482995 5.010042 5.947426 18 C 2.539039 6.266875 8.776029 4.118764 5.452275 19 C 8.173129 11.464321 12.352460 8.007317 9.410460 20 C 3.976126 7.541517 9.511687 4.796027 6.222091 21 C 4.690842 8.604274 10.865811 6.116466 7.208301 22 C 6.061677 9.825233 11.685464 6.998195 8.147636 23 C 6.749936 10.109683 11.294077 6.797504 8.227417 24 C 6.281663 9.226337 9.997896 5.638392 7.377678 25 C 4.969369 7.916958 9.036006 4.507012 6.331152 26 C 5.201018 2.365981 3.613899 2.345055 2.879823 27 C 6.352951 3.615557 2.342595 2.632512 3.659042 28 C 7.500903 4.068940 1.341491 4.013876 4.607624 29 C 7.731572 3.612022 2.345203 4.923382 4.945956 30 C 6.820918 2.344359 3.600696 4.775871 4.394963 31 C 5.520073 1.357440 4.053316 3.665542 3.361200 32 H 8.269235 6.234666 6.232609 4.908914 3.112147 33 H 6.250130 2.677143 5.784808 4.639286 2.127089 34 H 4.174164 4.758736 5.714819 0.970546 3.403594 35 H 2.838684 2.351021 6.087182 3.346886 4.021253 36 H 2.446021 7.122707 10.556554 6.068294 6.852338 37 H 4.413085 8.597558 11.372067 6.616712 7.420854 38 H 6.757903 10.672551 12.729286 8.017386 8.986242 39 H 7.104413 9.680705 9.860198 5.818215 7.722274 40 H 4.908347 7.322580 8.030869 3.652334 5.833290 41 H 6.507299 4.498750 2.585498 2.237696 3.911305 42 H 8.755170 4.499011 2.583284 5.962322 5.906019 43 H 7.252490 2.555771 4.497735 5.740233 5.051955 44 H 3.712504 2.320821 6.393674 3.345415 2.053063 45 H 3.626312 3.893179 6.706468 2.578542 2.052743 46 H 4.223581 4.801701 5.414935 2.553353 5.201272 47 H 3.531911 4.576606 6.408190 3.896592 5.934558 48 H 4.641054 3.724263 4.684379 3.259977 5.184365 6 7 8 9 10 6 N 0.000000 7 N 2.261229 0.000000 8 N 4.817487 6.667673 0.000000 9 N 9.763673 11.980058 7.609531 0.000000 10 C 1.318522 1.356304 6.119514 10.810788 0.000000 11 C 2.202802 1.316073 5.751206 11.711076 2.080174 12 C 2.434772 3.585553 3.283642 9.914649 3.461973 13 C 3.213971 4.411347 2.958546 9.976760 4.228795 14 C 4.648847 5.820004 2.465923 10.015156 5.718159 15 C 5.701673 6.884797 3.139940 10.296712 6.731483 16 C 4.954711 6.459675 1.300614 8.867290 6.174191 17 C 6.431010 8.096577 2.300841 7.742698 7.690282 18 C 5.699801 7.599688 1.376075 6.844747 7.007036 19 C 8.835457 11.061900 6.467635 1.158868 9.938077 20 C 6.169632 8.260143 2.455583 5.378721 7.465080 21 C 7.129927 9.183439 3.723986 4.819484 8.381994 22 C 7.876997 10.009336 4.863923 3.500535 9.081625 23 C 7.779898 10.002024 5.072116 2.586738 8.955202 24 C 6.906699 9.159140 4.232747 3.503937 8.099122 25 C 6.048678 8.255293 2.854690 4.823190 7.313863 26 C 3.669407 4.167156 4.416410 11.334687 4.293242 27 C 4.049966 4.519412 5.180074 11.560387 4.497387 28 C 5.025426 4.949254 6.522177 12.887976 5.171142 29 C 5.621473 5.084393 7.184959 13.940800 5.639914 30 C 5.349822 4.763027 6.660232 13.762485 5.471619 31 C 4.425393 4.293493 5.336825 12.520766 4.820511 32 H 2.093228 2.143737 6.844162 10.818462 1.077099 33 H 3.225382 2.145052 6.089087 12.475233 3.138264 34 H 3.440133 5.350845 1.999374 8.161697 4.676493 35 H 5.075398 5.883262 3.315000 10.918166 6.020174 36 H 7.319292 8.961133 3.339519 7.697550 8.558788 37 H 7.489248 9.407596 4.064073 5.621355 8.721255 38 H 8.721474 10.805272 5.820980 3.478435 9.891627 39 H 7.121604 9.379191 4.869340 3.485141 8.247581 40 H 5.557438 7.738711 2.500941 5.636640 6.814335 41 H 3.982056 4.867427 4.936251 10.790265 4.540300 42 H 6.535115 5.772047 8.253770 14.950668 6.410067 43 H 6.105600 5.248625 7.411960 14.647324 6.137632 44 H 3.277596 3.907758 3.764209 10.641088 4.104810 45 H 2.594730 4.192647 2.680776 8.933416 3.797145 46 H 5.621290 7.051407 2.935092 9.546908 6.699413 47 H 6.659233 7.844039 3.447276 10.486491 7.723280 48 H 5.904602 6.795747 4.139751 11.241618 6.778707 11 12 13 14 15 11 C 0.000000 12 C 2.507589 0.000000 13 C 3.425025 1.547428 0.000000 14 C 4.697227 2.530256 1.560874 0.000000 15 C 5.858875 3.896641 2.549060 1.529078 0.000000 16 C 5.369851 2.892624 2.505814 1.499195 2.477401 17 C 7.068699 4.648322 4.777937 3.903796 4.682986 18 C 6.700755 4.260558 4.243748 3.657701 4.330541 19 C 10.719299 8.838514 8.895478 8.887800 9.201201 20 C 7.534121 5.237812 5.256414 4.914964 5.444922 21 C 8.485826 6.274795 6.496932 6.126925 6.737470 22 C 9.442350 7.352452 7.560862 7.319271 7.841413 23 C 9.551274 7.547983 7.596452 7.512991 7.877403 24 C 8.716049 6.711810 6.568947 6.567013 6.810315 25 C 7.675187 5.515145 5.316309 5.209045 5.508181 26 C 3.269312 2.527029 1.516861 2.515272 3.005012 27 C 3.975722 3.630157 2.524219 3.557107 3.573827 28 C 4.559974 4.767274 3.792655 4.697676 4.577567 29 C 4.593000 5.104806 4.332916 5.070331 5.082177 30 C 3.986114 4.386646 3.832058 4.403021 4.701027 31 C 3.275119 3.085855 2.547562 3.129939 3.705749 32 H 3.119592 4.447317 5.128453 6.640314 7.572794 33 H 1.077384 2.827872 3.674520 4.705300 5.878878 34 H 4.650119 2.616173 1.920262 2.506389 3.043094 35 H 4.649384 2.757845 2.158147 1.090142 2.155290 36 H 7.942598 5.593237 5.829486 4.937364 5.686764 37 H 8.632194 6.426073 6.784925 6.294459 7.023249 38 H 10.249751 8.210967 8.519529 8.249858 8.821364 39 H 9.042331 7.176081 6.911589 7.039279 7.143421 40 H 7.163454 5.036997 4.601187 4.579469 4.727048 41 H 4.466856 3.882712 2.718536 3.785149 3.665669 42 H 5.416546 6.151788 5.412194 6.114057 6.039052 43 H 4.457453 5.045868 4.676136 5.090213 5.450998 44 H 2.654060 1.086898 2.180682 2.668303 4.137643 45 H 3.279715 1.087568 2.156958 2.840282 4.206094 46 H 6.159107 4.167823 2.765732 2.155884 1.088110 47 H 6.754158 4.689152 3.499603 2.165805 1.088652 48 H 5.808674 4.236261 2.803764 2.164715 1.088494 16 17 18 19 20 16 C 0.000000 17 C 2.425344 0.000000 18 C 2.222676 1.367076 0.000000 19 C 7.717622 6.597663 5.685886 0.000000 20 C 3.586055 2.530158 1.466117 4.219860 0.000000 21 C 4.710354 3.019942 2.495887 3.709530 1.398060 22 C 5.961846 4.395042 3.763622 2.447120 2.416599 23 C 6.306305 5.194515 4.258022 1.427872 2.791989 24 C 5.522665 4.932343 3.752474 2.448145 2.416482 25 C 4.142423 3.754908 2.478179 3.711444 1.397482 26 C 3.835264 6.194112 5.728216 10.279737 6.744073 27 C 4.831916 7.195746 6.542719 10.566806 7.380842 28 C 6.074358 8.472584 7.886267 11.912155 8.756839 29 C 6.520867 8.909610 8.512111 12.926667 9.528091 30 C 5.824483 8.128082 7.909256 12.701154 9.050614 31 C 4.495272 6.775693 6.558080 11.441205 7.716397 32 H 7.040001 8.464046 7.683636 10.029021 7.973460 33 H 5.486212 7.217136 7.031513 11.446687 8.017826 34 H 2.503852 4.250320 3.237990 7.107088 3.830496 35 H 2.116638 4.255867 4.324358 9.777298 5.689847 36 H 3.480432 1.076063 2.205167 6.592365 2.929905 37 H 4.816478 2.728045 2.719201 4.573027 2.153854 38 H 6.848684 5.056953 4.635583 2.664662 3.396875 39 H 6.161621 5.869007 4.619228 2.666942 3.396552 40 H 3.758432 4.021208 2.673807 4.584021 2.142565 41 H 4.855157 7.116093 6.286465 9.838892 6.943849 42 H 7.578302 9.969187 9.584339 13.950587 10.597050 43 H 6.467356 8.672546 8.595792 13.569018 9.807699 44 H 3.052105 4.672721 4.602393 9.541317 5.744344 45 H 2.623242 3.927126 3.444718 7.854499 4.303592 46 H 2.746057 4.788486 4.150852 8.487936 5.027536 47 H 2.699121 4.523696 4.397235 9.383172 5.563267 48 H 3.426922 5.712530 5.379389 10.163219 6.482758 21 22 23 24 25 21 C 0.000000 22 C 1.381292 0.000000 23 C 2.404637 1.398091 0.000000 24 C 2.780723 2.419217 1.396995 0.000000 25 C 2.407876 2.781581 2.405198 1.382504 0.000000 26 C 8.006005 9.050465 9.016955 7.919802 6.708289 27 C 8.707448 9.626205 9.397070 8.183655 7.088868 28 C 10.084327 11.008207 10.762184 9.530446 8.455062 29 C 10.812108 11.832977 11.716195 10.544906 9.392274 30 C 10.263006 11.377363 11.421347 10.348706 9.115200 31 C 8.905043 10.038359 10.136813 9.113507 7.853146 32 H 8.845352 9.407064 9.167898 8.323808 7.691916 33 H 8.957736 10.010027 10.219638 9.407561 8.283695 34 H 5.158160 6.036020 5.864098 4.737853 3.562244 35 H 6.793004 8.057193 8.379210 7.518435 6.146824 36 H 2.917466 4.237687 5.261028 5.274811 4.280267 37 H 1.081028 2.128099 3.380082 3.861545 3.391501 38 H 2.141582 1.080237 2.149670 3.396628 3.861781 39 H 3.860994 3.396928 2.148821 1.080288 2.142241 40 H 3.384495 3.861375 3.385892 2.138610 1.079834 41 H 8.294151 9.100873 8.738358 7.468058 6.470721 42 H 11.887371 12.899744 12.757520 11.566721 10.433135 43 H 10.967948 12.132533 12.262260 11.240259 9.976946 44 H 6.679169 7.854750 8.209905 7.471864 6.227363 45 H 5.266553 6.321039 6.564274 5.820502 4.658380 46 H 6.383896 7.358914 7.226733 6.066058 4.843920 47 H 6.766093 7.908439 8.045805 7.071349 5.768447 48 H 7.791419 8.880076 8.863708 7.743634 6.471893 26 27 28 29 30 26 C 0.000000 27 C 1.390835 0.000000 28 C 2.398560 1.382554 0.000000 29 C 2.816084 2.424502 1.382383 0.000000 30 C 2.437101 2.783414 2.377592 1.387745 0.000000 31 C 1.389679 2.373262 2.711844 2.385245 1.380126 32 H 5.185419 5.185048 5.785620 6.352493 6.346634 33 H 3.335151 4.218476 4.639749 4.364585 3.503633 34 H 3.183032 3.590260 4.972191 5.854261 5.616028 35 H 2.705449 3.936759 4.874309 4.943188 4.030454 36 H 7.238292 8.264936 9.534836 9.936813 9.107250 37 H 8.296353 9.135870 10.494313 11.105725 10.433313 38 H 10.021793 10.644794 12.027330 12.819135 12.314797 39 H 8.152471 8.234866 9.534386 10.643640 10.587069 40 H 5.898939 6.158819 7.505810 8.498388 8.318091 41 H 2.140679 1.078118 2.142431 3.396427 3.861437 42 H 3.895415 3.394985 2.139169 1.079606 2.158941 43 H 3.399999 3.862728 3.372243 2.159757 1.079915 44 H 2.887796 4.183255 5.161275 5.221866 4.251370 45 H 3.444989 4.433187 5.670024 6.125919 5.453841 46 H 3.357284 3.614575 4.719727 5.484428 5.321073 47 H 3.997840 4.617426 5.528781 5.914845 5.447738 48 H 2.664190 3.044178 3.800626 4.216070 3.948828 31 32 33 34 35 31 C 0.000000 32 H 5.787750 0.000000 33 H 2.893692 4.149724 0.000000 34 H 4.418142 5.317750 5.197189 0.000000 35 H 2.795637 7.020104 4.410593 3.511158 0.000000 36 H 7.758681 9.311426 8.064579 5.285627 5.197105 37 H 9.057734 9.256041 9.005275 5.692992 6.809277 38 H 10.961657 10.196688 10.799762 7.059008 8.926988 39 H 9.423458 8.368902 9.796829 5.006308 8.051366 40 H 7.113217 7.210954 7.777394 2.761403 5.597443 41 H 3.357672 5.081636 4.911239 3.149728 4.415554 42 H 3.376624 7.044314 5.137654 6.902996 5.941224 43 H 2.128592 7.032773 3.752535 6.533670 4.520405 44 H 2.961797 5.148936 2.564546 3.526169 2.457494 45 H 4.132866 4.660439 3.722317 2.375101 3.250932 46 H 4.348662 7.430992 6.356873 2.584229 3.053627 47 H 4.500101 8.586790 6.687389 3.874522 2.514342 48 H 3.197607 7.621504 5.744591 3.679246 2.478046 36 37 38 39 40 36 H 0.000000 37 H 2.289082 0.000000 38 H 4.696355 2.454172 0.000000 39 H 6.286931 4.941781 4.286988 0.000000 40 H 4.748615 4.282397 4.941591 2.470085 0.000000 41 H 8.189595 8.834994 10.143790 7.414937 5.489222 42 H 10.991636 12.184283 13.890527 11.627130 9.519692 43 H 9.598787 11.052520 13.035537 11.532850 9.226103 44 H 5.538462 6.662274 8.648287 8.027180 5.830563 45 H 4.829317 5.428257 7.156851 6.363362 4.330513 46 H 5.803918 6.826652 8.383944 6.286177 3.957947 47 H 5.423911 6.963956 8.840994 7.477337 5.098087 48 H 6.715328 8.082116 9.871520 7.997146 5.623783 41 42 43 44 45 41 H 0.000000 42 H 4.275888 0.000000 43 H 4.940807 2.519850 0.000000 44 H 4.640968 6.231335 4.704287 0.000000 45 H 4.473677 7.182881 6.120027 1.768847 0.000000 46 H 3.380695 6.436747 6.183827 4.649143 4.320598 47 H 4.732062 6.819085 6.073027 4.775829 4.900037 48 H 3.326711 5.105921 4.703540 4.427971 4.771536 46 47 48 46 H 0.000000 47 H 1.770528 0.000000 48 H 1.767625 1.767826 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392178 0.0703947 0.0656394 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.6728370518 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.6330170328 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65150.chk" B after Tr= -0.002059 0.000800 -0.000557 Rot= 1.000000 -0.000002 0.000007 0.000052 Ang= -0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 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 4.22D-15 for 2921. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 3462 3291. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2921. Iteration 1 A^-1*A deviation from orthogonality is 3.03D-15 for 1303 829. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54787669 A.U. after 9 cycles NFock= 9 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 0.000031076 -0.000009469 0.000024908 2 9 -0.000004529 0.000020071 0.000057760 3 9 -0.000074690 0.000035927 0.000049979 4 8 -0.000050978 0.000004051 0.000005071 5 7 -0.000158074 -0.000196379 0.000054053 6 7 -0.000033126 0.000145773 -0.000093016 7 7 -0.000046985 -0.000141262 0.000078960 8 7 -0.000010856 -0.000062072 -0.000016449 9 7 0.000008616 0.000006809 -0.000028302 10 6 0.000250340 0.000039689 0.000007121 11 6 -0.000030397 0.000110976 -0.000015996 12 6 0.000052353 0.000130724 -0.000039297 13 6 0.000121285 -0.000100804 0.000049704 14 6 -0.000032431 -0.000031746 0.000010825 15 6 -0.000014026 0.000002716 -0.000011182 16 6 -0.000022763 0.000025537 0.000004908 17 6 0.000003522 0.000019826 0.000047082 18 6 -0.000027842 0.000014906 0.000002476 19 6 -0.000054352 0.000000111 0.000035805 20 6 -0.000026809 0.000025546 -0.000016034 21 6 0.000011862 -0.000032666 0.000046086 22 6 -0.000075894 0.000048066 -0.000018293 23 6 0.000082998 -0.000035016 -0.000013393 24 6 -0.000044136 0.000030222 -0.000039721 25 6 0.000071360 -0.000020878 -0.000001708 26 6 -0.000004612 0.000039844 -0.000016439 27 6 0.000001400 0.000002110 0.000012673 28 6 0.000106227 -0.000047989 -0.000115726 29 6 -0.000022436 0.000023818 0.000033276 30 6 0.000010227 0.000001822 -0.000000949 31 6 0.000020072 -0.000044695 -0.000043597 32 1 0.000020226 0.000003012 0.000006473 33 1 -0.000001791 -0.000012358 0.000006157 34 1 0.000005686 0.000039830 -0.000036671 35 1 -0.000005577 -0.000034950 -0.000002757 36 1 -0.000013422 -0.000001243 0.000003108 37 1 -0.000001804 -0.000014383 0.000015653 38 1 -0.000009356 -0.000000388 0.000010727 39 1 0.000012474 -0.000004839 -0.000012290 40 1 0.000003100 -0.000009178 0.000000447 41 1 -0.000012301 0.000010490 0.000013432 42 1 0.000011603 -0.000002758 -0.000006213 43 1 -0.000002907 0.000001214 0.000004108 44 1 -0.000048401 -0.000009829 -0.000034380 45 1 -0.000021225 0.000007782 -0.000001840 46 1 0.000004091 0.000011012 0.000002492 47 1 0.000014677 0.000012332 -0.000000923 48 1 0.000008528 -0.000001312 -0.000018110 ------------------------------------------------------------------- Cartesian Forces: Max 0.000250340 RMS 0.000050390 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000172785 RMS 0.000030271 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= -5.95D-06 DEPred=-6.16D-06 R= 9.65D-01 TightC=F SS= 1.41D+00 RLast= 2.30D-02 DXNew= 4.2426D-01 6.9095D-02 Trust test= 9.65D-01 RLast= 2.30D-02 DXMaxT set to 2.52D-01 ITU= 1 0 1 1 -1 0 0 Eigenvalues --- 0.00325 0.00380 0.00558 0.00743 0.01076 Eigenvalues --- 0.01126 0.01268 0.01381 0.01681 0.01724 Eigenvalues --- 0.01742 0.01776 0.01843 0.01866 0.01961 Eigenvalues --- 0.02120 0.02123 0.02132 0.02185 0.02193 Eigenvalues --- 0.02224 0.02227 0.02229 0.02249 0.02256 Eigenvalues --- 0.02263 0.02263 0.02281 0.02297 0.02300 Eigenvalues --- 0.02310 0.02317 0.02320 0.02396 0.02500 Eigenvalues --- 0.02554 0.02606 0.03487 0.04548 0.04973 Eigenvalues --- 0.05152 0.05424 0.05585 0.05624 0.05704 Eigenvalues --- 0.05950 0.07111 0.08203 0.09607 0.12758 Eigenvalues --- 0.15738 0.15881 0.15997 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16013 0.16074 0.16169 0.17402 Eigenvalues --- 0.18780 0.19402 0.21532 0.21983 0.22278 Eigenvalues --- 0.22463 0.22914 0.23456 0.23512 0.23705 Eigenvalues --- 0.23813 0.24528 0.24581 0.24943 0.24997 Eigenvalues --- 0.24999 0.25000 0.25114 0.25632 0.26199 Eigenvalues --- 0.27045 0.28788 0.29507 0.29824 0.30966 Eigenvalues --- 0.31113 0.32784 0.33681 0.34878 0.34975 Eigenvalues --- 0.34992 0.35061 0.35154 0.35529 0.35836 Eigenvalues --- 0.35945 0.35950 0.35995 0.36006 0.36040 Eigenvalues --- 0.36214 0.36220 0.36399 0.36483 0.36565 Eigenvalues --- 0.38302 0.39695 0.41336 0.42174 0.42910 Eigenvalues --- 0.43611 0.44042 0.44905 0.46076 0.46602 Eigenvalues --- 0.47115 0.47305 0.47475 0.47875 0.47966 Eigenvalues --- 0.48402 0.48836 0.49001 0.49961 0.52690 Eigenvalues --- 0.53029 0.53491 0.54456 0.56580 0.60150 Eigenvalues --- 0.64190 0.65776 1.28629 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-2.52176415D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.98739 0.17131 0.18141 -0.14938 -0.09162 RFO-DIIS coefs: -0.17981 0.08069 Iteration 1 RMS(Cart)= 0.00261680 RMS(Int)= 0.00000182 Iteration 2 RMS(Cart)= 0.00000488 RMS(Int)= 0.00000026 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27552 0.00001 -0.00025 0.00023 -0.00003 3.27550 R2 3.23740 -0.00000 0.00021 -0.00014 0.00007 3.23747 R3 2.56519 0.00004 0.00021 -0.00001 0.00020 2.56539 R4 2.53505 -0.00010 -0.00022 -0.00012 -0.00034 2.53471 R5 2.65038 -0.00007 -0.00020 -0.00010 -0.00030 2.65008 R6 1.83407 -0.00005 -0.00007 -0.00012 -0.00019 1.83388 R7 2.54772 0.00009 -0.00045 0.00060 0.00015 2.54788 R8 2.54073 0.00003 0.00043 -0.00024 0.00019 2.54092 R9 2.72125 -0.00004 -0.00034 0.00002 -0.00032 2.72093 R10 2.49164 0.00001 -0.00001 0.00005 0.00004 2.49168 R11 2.56304 -0.00002 -0.00010 -0.00000 -0.00011 2.56294 R12 2.48702 0.00004 -0.00064 0.00057 -0.00006 2.48696 R13 2.45781 -0.00000 0.00005 -0.00008 -0.00003 2.45777 R14 2.60040 0.00002 -0.00011 0.00010 -0.00001 2.60039 R15 2.18994 -0.00001 -0.00009 0.00003 -0.00006 2.18988 R16 2.03542 0.00002 -0.00014 0.00020 0.00006 2.03548 R17 2.03596 -0.00000 0.00003 -0.00001 0.00002 2.03598 R18 2.92422 0.00003 0.00006 -0.00006 0.00000 2.92422 R19 2.05394 0.00004 0.00021 -0.00005 0.00016 2.05410 R20 2.05521 -0.00001 0.00009 -0.00004 0.00006 2.05527 R21 2.94963 0.00009 -0.00006 0.00026 0.00019 2.94982 R22 2.86645 0.00003 -0.00047 0.00057 0.00011 2.86656 R23 2.88954 -0.00000 0.00003 -0.00005 -0.00002 2.88952 R24 2.83307 0.00006 -0.00006 0.00013 0.00007 2.83314 R25 2.06007 -0.00002 0.00013 -0.00008 0.00005 2.06012 R26 2.05623 -0.00000 -0.00003 0.00002 -0.00002 2.05621 R27 2.05725 -0.00002 0.00015 -0.00016 -0.00001 2.05724 R28 2.05696 0.00002 -0.00006 0.00009 0.00003 2.05699 R29 2.58340 -0.00001 0.00001 0.00000 0.00001 2.58341 R30 2.03346 0.00001 -0.00008 0.00009 0.00001 2.03347 R31 2.77056 -0.00002 0.00011 -0.00015 -0.00005 2.77051 R32 2.69829 -0.00003 0.00025 -0.00022 0.00003 2.69832 R33 2.64195 0.00003 -0.00024 0.00022 -0.00002 2.64193 R34 2.64086 0.00005 -0.00034 0.00033 -0.00001 2.64084 R35 2.61026 -0.00006 0.00011 -0.00023 -0.00012 2.61014 R36 2.04285 0.00000 0.00007 -0.00003 0.00004 2.04289 R37 2.64201 0.00006 -0.00031 0.00034 0.00003 2.64204 R38 2.04135 0.00001 -0.00001 0.00006 0.00005 2.04140 R39 2.63994 0.00002 -0.00023 0.00020 -0.00003 2.63991 R40 2.61255 -0.00005 0.00016 -0.00023 -0.00008 2.61248 R41 2.04145 0.00002 -0.00004 0.00009 0.00005 2.04150 R42 2.04059 -0.00000 0.00000 0.00000 0.00001 2.04060 R43 2.62830 0.00001 -0.00022 0.00018 -0.00004 2.62826 R44 2.62611 -0.00004 -0.00003 -0.00002 -0.00005 2.62606 R45 2.61265 0.00005 -0.00007 0.00019 0.00012 2.61277 R46 2.03735 -0.00001 0.00003 -0.00008 -0.00004 2.03730 R47 2.61232 0.00002 -0.00009 0.00009 -0.00001 2.61232 R48 2.62246 -0.00000 0.00008 -0.00006 0.00002 2.62248 R49 2.04016 0.00001 -0.00004 0.00005 0.00000 2.04016 R50 2.60806 -0.00001 -0.00012 0.00005 -0.00008 2.60798 R51 2.04074 0.00000 0.00002 -0.00000 0.00002 2.04076 A1 1.56119 0.00004 -0.00011 0.00024 0.00013 1.56132 A2 1.86076 -0.00002 0.00041 -0.00024 0.00016 1.86092 A3 1.91608 -0.00010 0.00072 -0.00118 -0.00046 1.91562 A4 2.12300 0.00006 -0.00050 0.00090 0.00040 2.12340 A5 2.24148 0.00005 -0.00022 0.00030 0.00009 2.24157 A6 1.78227 0.00016 -0.00152 0.00226 0.00074 1.78301 A7 1.78404 0.00014 -0.00108 0.00173 0.00065 1.78469 A8 1.95905 0.00001 0.00036 -0.00024 0.00011 1.95917 A9 2.01440 -0.00017 0.00170 -0.00251 -0.00081 2.01360 A10 2.12011 0.00009 -0.00092 0.00132 0.00039 2.12051 A11 2.14864 0.00009 -0.00077 0.00118 0.00041 2.14905 A12 1.92795 -0.00003 0.00018 -0.00029 -0.00011 1.92784 A13 2.13781 0.00000 0.00037 -0.00033 0.00004 2.13785 A14 2.21736 0.00003 -0.00054 0.00062 0.00008 2.21744 A15 1.97315 0.00004 0.00054 -0.00026 0.00028 1.97343 A16 1.88251 0.00002 -0.00052 0.00076 0.00024 1.88275 A17 1.88139 -0.00002 0.00004 0.00004 0.00008 1.88147 A18 1.92906 -0.00004 -0.00019 -0.00029 -0.00048 1.92857 A19 1.89592 -0.00001 -0.00026 0.00005 -0.00021 1.89571 A20 1.90016 0.00001 0.00041 -0.00031 0.00011 1.90027 A21 1.91713 0.00002 0.00032 -0.00005 0.00027 1.91740 A22 1.92795 -0.00001 0.00032 -0.00026 0.00006 1.92802 A23 1.86439 0.00001 -0.00063 0.00090 0.00028 1.86467 A24 1.90211 0.00000 0.00028 -0.00041 -0.00013 1.90198 A25 1.93917 -0.00005 0.00005 -0.00047 -0.00041 1.93876 A26 1.91309 0.00001 -0.00037 0.00030 -0.00006 1.91303 A27 1.94016 -0.00004 0.00018 -0.00033 -0.00015 1.94001 A28 1.91861 0.00003 0.00063 -0.00047 0.00016 1.91877 A29 1.87916 0.00001 -0.00051 0.00044 -0.00006 1.87910 A30 1.91610 0.00002 -0.00033 0.00037 0.00005 1.91614 A31 1.91302 0.00000 0.00009 -0.00010 -0.00000 1.91302 A32 1.89594 -0.00002 -0.00008 0.00008 0.00000 1.89594 A33 1.91592 -0.00002 -0.00013 -0.00014 -0.00027 1.91565 A34 1.92908 -0.00000 0.00040 -0.00023 0.00017 1.92925 A35 1.92773 0.00001 -0.00020 0.00026 0.00006 1.92779 A36 1.89987 0.00001 -0.00001 0.00006 0.00005 1.89992 A37 1.89549 -0.00000 -0.00021 0.00005 -0.00015 1.89534 A38 1.89512 -0.00000 0.00014 0.00000 0.00014 1.89526 A39 1.98532 -0.00004 -0.00007 -0.00007 -0.00014 1.98518 A40 2.14568 0.00003 0.00006 0.00023 0.00028 2.14596 A41 2.15216 0.00001 0.00001 -0.00015 -0.00014 2.15202 A42 1.92916 -0.00004 0.00025 -0.00039 -0.00014 1.92903 A43 2.10909 0.00001 -0.00013 0.00013 -0.00000 2.10908 A44 2.24468 0.00003 -0.00011 0.00024 0.00013 2.24481 A45 1.98999 0.00003 -0.00044 0.00047 0.00004 1.99003 A46 2.08564 -0.00004 0.00015 -0.00034 -0.00019 2.08544 A47 2.20750 0.00001 0.00029 -0.00013 0.00016 2.20766 A48 2.11584 0.00001 0.00022 -0.00007 0.00014 2.11599 A49 2.09159 -0.00002 0.00011 -0.00017 -0.00006 2.09154 A50 2.07575 0.00001 -0.00033 0.00024 -0.00009 2.07566 A51 2.10829 -0.00001 0.00019 -0.00015 0.00004 2.10833 A52 2.09613 0.00002 -0.00022 0.00030 0.00008 2.09621 A53 2.07861 -0.00002 0.00003 -0.00015 -0.00011 2.07850 A54 2.09096 0.00000 0.00025 -0.00012 0.00013 2.09108 A55 2.10191 -0.00001 0.00023 -0.00018 0.00005 2.10196 A56 2.09029 0.00000 -0.00048 0.00030 -0.00018 2.09011 A57 2.09400 -0.00002 0.00022 -0.00019 0.00003 2.09403 A58 2.09679 0.00002 0.00031 -0.00011 0.00020 2.09699 A59 2.09239 0.00000 -0.00053 0.00030 -0.00023 2.09216 A60 2.09162 -0.00000 0.00036 -0.00020 0.00016 2.09179 A61 2.09044 0.00001 -0.00047 0.00031 -0.00016 2.09029 A62 2.10112 -0.00001 0.00011 -0.00011 -0.00001 2.10111 A63 2.10732 -0.00000 0.00006 -0.00007 -0.00001 2.10731 A64 2.08012 0.00001 -0.00026 0.00021 -0.00005 2.08007 A65 2.09572 -0.00001 0.00020 -0.00014 0.00006 2.09578 A66 2.10171 0.00007 -0.00038 0.00050 0.00012 2.10183 A67 2.13600 -0.00008 0.00007 -0.00027 -0.00020 2.13580 A68 2.04546 0.00001 0.00032 -0.00023 0.00009 2.04555 A69 2.08969 -0.00000 -0.00014 0.00014 -0.00000 2.08969 A70 2.08911 -0.00002 -0.00009 -0.00012 -0.00021 2.08890 A71 2.10436 0.00002 0.00023 -0.00002 0.00021 2.10457 A72 2.07028 0.00002 0.00005 0.00011 0.00015 2.07044 A73 2.07426 0.00000 -0.00002 0.00001 -0.00001 2.07424 A74 2.13864 -0.00003 -0.00002 -0.00012 -0.00014 2.13850 A75 2.06388 0.00001 0.00007 0.00004 0.00011 2.06399 A76 2.09714 -0.00002 -0.00013 -0.00007 -0.00020 2.09694 A77 2.12214 0.00000 0.00006 0.00003 0.00009 2.12224 A78 2.07746 -0.00000 0.00000 -0.00002 -0.00002 2.07744 A79 2.12309 0.00001 0.00010 -0.00000 0.00010 2.12319 A80 2.08263 -0.00000 -0.00011 0.00002 -0.00008 2.08255 A81 2.07540 -0.00005 0.00012 -0.00018 -0.00006 2.07535 A82 2.05634 0.00003 0.00011 -0.00002 0.00009 2.05643 A83 2.15122 0.00001 -0.00023 0.00019 -0.00004 2.15118 A84 3.13941 0.00006 0.00020 0.00260 0.00280 3.14221 A85 3.14354 -0.00002 -0.00010 -0.00046 -0.00056 3.14298 D1 -0.00010 0.00001 -0.00043 0.00100 0.00057 0.00047 D2 3.13324 0.00001 -0.00078 0.00153 0.00075 3.13399 D3 0.00608 -0.00001 0.00045 -0.00101 -0.00056 0.00552 D4 -3.11329 0.00000 0.00002 -0.00013 -0.00011 -3.11340 D5 1.19148 0.00001 0.00039 -0.00109 -0.00069 1.19079 D6 -0.90727 -0.00001 -0.00037 -0.00038 -0.00075 -0.90802 D7 -2.98683 -0.00003 0.00026 -0.00114 -0.00087 -2.98770 D8 0.00655 -0.00001 0.00008 -0.00051 -0.00043 0.00613 D9 3.07643 -0.00000 0.00006 -0.00017 -0.00010 3.07633 D10 -0.00865 0.00001 -0.00011 0.00042 0.00031 -0.00834 D11 -3.13933 0.00000 -0.00065 0.00040 -0.00025 -3.13959 D12 -3.07230 0.00000 -0.00007 0.00002 -0.00005 -3.07235 D13 0.08021 -0.00000 -0.00062 0.00000 -0.00062 0.07959 D14 -1.38766 0.00002 0.00155 0.00051 0.00207 -1.38559 D15 2.75726 0.00002 0.00182 0.00051 0.00232 2.75959 D16 0.70811 0.00001 0.00159 0.00044 0.00203 0.71014 D17 1.66777 0.00002 0.00157 0.00086 0.00243 1.67020 D18 -0.47050 0.00003 0.00183 0.00086 0.00269 -0.46781 D19 -2.51965 0.00002 0.00160 0.00080 0.00240 -2.51726 D20 -0.00261 0.00001 -0.00004 0.00046 0.00042 -0.00219 D21 3.13092 0.00000 0.00010 -0.00015 -0.00005 3.13087 D22 -0.00233 -0.00001 -0.00002 -0.00023 -0.00025 -0.00258 D23 -3.13571 0.00000 -0.00015 0.00039 0.00023 -3.13548 D24 0.00645 -0.00000 0.00007 -0.00011 -0.00005 0.00641 D25 3.13651 0.00000 0.00065 -0.00010 0.00055 3.13707 D26 -0.00594 -0.00001 0.00029 -0.00070 -0.00041 -0.00635 D27 -3.13925 -0.00001 0.00063 -0.00123 -0.00060 -3.13984 D28 0.01089 0.00000 0.00007 -0.00010 -0.00004 0.01085 D29 -3.14112 0.00000 0.00018 -0.00010 0.00007 -3.14105 D30 1.22778 -0.00002 -0.00333 0.00014 -0.00319 1.22459 D31 -2.94104 -0.00002 -0.00256 -0.00047 -0.00303 -2.94406 D32 -0.83127 -0.00003 -0.00279 -0.00065 -0.00345 -0.83472 D33 -2.94331 0.00000 -0.00377 0.00074 -0.00304 -2.94634 D34 -0.82894 0.00001 -0.00300 0.00013 -0.00287 -0.83182 D35 1.28083 0.00000 -0.00323 -0.00006 -0.00329 1.27753 D36 -0.85965 -0.00002 -0.00354 0.00022 -0.00332 -0.86297 D37 1.25471 -0.00001 -0.00277 -0.00039 -0.00316 1.25156 D38 -2.91870 -0.00002 -0.00301 -0.00058 -0.00358 -2.92228 D39 -0.96960 -0.00001 0.00141 -0.00078 0.00063 -0.96896 D40 1.15560 0.00001 0.00155 -0.00084 0.00070 1.15630 D41 -3.06512 0.00001 0.00151 -0.00075 0.00076 -3.06436 D42 -3.07733 -0.00004 0.00063 -0.00029 0.00034 -3.07699 D43 -0.95214 -0.00002 0.00077 -0.00036 0.00041 -0.95173 D44 1.11032 -0.00002 0.00073 -0.00026 0.00047 1.11080 D45 1.08019 0.00001 0.00062 0.00035 0.00097 1.08116 D46 -3.07781 0.00003 0.00075 0.00029 0.00104 -3.07676 D47 -1.01534 0.00003 0.00072 0.00038 0.00110 -1.01424 D48 0.07352 0.00001 -0.00035 0.00056 0.00021 0.07372 D49 -3.07262 0.00001 0.00056 0.00002 0.00058 -3.07204 D50 2.16425 0.00002 -0.00032 0.00079 0.00047 2.16472 D51 -0.98189 0.00002 0.00059 0.00025 0.00084 -0.98104 D52 -2.01564 0.00000 -0.00017 0.00017 0.00000 -2.01564 D53 1.12141 0.00000 0.00074 -0.00036 0.00038 1.12178 D54 1.01489 0.00001 -0.00048 0.00013 -0.00035 1.01455 D55 3.11081 0.00001 -0.00033 -0.00003 -0.00035 3.11046 D56 -1.07475 0.00002 -0.00002 -0.00001 -0.00002 -1.07477 D57 -1.11177 -0.00001 -0.00117 0.00069 -0.00049 -1.11225 D58 0.98415 -0.00001 -0.00102 0.00052 -0.00049 0.98366 D59 3.08178 -0.00001 -0.00071 0.00055 -0.00016 3.08161 D60 3.09022 -0.00000 -0.00094 0.00042 -0.00052 3.08970 D61 -1.09705 -0.00000 -0.00078 0.00026 -0.00052 -1.09757 D62 1.00058 0.00000 -0.00047 0.00028 -0.00019 1.00038 D63 2.30646 -0.00001 -0.00256 -0.00121 -0.00376 2.30270 D64 -0.84417 -0.00001 -0.00293 -0.00063 -0.00356 -0.84773 D65 -1.83725 -0.00002 -0.00213 -0.00168 -0.00381 -1.84106 D66 1.29531 -0.00003 -0.00251 -0.00110 -0.00361 1.29170 D67 0.25440 -0.00002 -0.00226 -0.00152 -0.00378 0.25061 D68 -2.89623 -0.00003 -0.00264 -0.00094 -0.00358 -2.89981 D69 -0.01076 0.00000 -0.00039 0.00085 0.00046 -0.01030 D70 -3.14108 0.00001 -0.00051 0.00085 0.00035 -3.14073 D71 3.10641 -0.00000 0.00008 -0.00012 -0.00003 3.10637 D72 -0.02391 -0.00000 -0.00003 -0.00012 -0.00015 -0.02406 D73 2.89349 0.00003 0.00103 0.00194 0.00297 2.89645 D74 -0.24810 0.00002 0.00114 0.00181 0.00295 -0.24515 D75 -0.25994 0.00002 0.00114 0.00194 0.00309 -0.25685 D76 2.88166 0.00002 0.00126 0.00181 0.00307 2.88473 D77 3.13200 0.00000 0.00017 0.00000 0.00017 3.13218 D78 -0.02818 0.00000 -0.00009 0.00034 0.00025 -0.02793 D79 -0.00959 0.00000 0.00006 0.00013 0.00019 -0.00940 D80 3.11341 0.00001 -0.00020 0.00047 0.00027 3.11368 D81 -3.13518 -0.00000 -0.00007 -0.00010 -0.00017 -3.13535 D82 -0.00098 -0.00000 -0.00008 -0.00009 -0.00016 -0.00114 D83 0.00642 -0.00000 0.00004 -0.00023 -0.00018 0.00623 D84 3.14062 -0.00000 0.00004 -0.00022 -0.00018 3.14044 D85 0.00597 -0.00000 -0.00012 0.00003 -0.00009 0.00588 D86 3.13834 0.00000 -0.00018 0.00018 0.00001 3.13835 D87 -3.11722 -0.00000 0.00014 -0.00030 -0.00017 -3.11739 D88 0.01516 -0.00000 0.00008 -0.00015 -0.00007 0.01509 D89 3.13982 0.00000 0.00002 0.00009 0.00012 3.13994 D90 0.00092 -0.00000 0.00009 -0.00010 -0.00001 0.00090 D91 0.00739 -0.00000 0.00008 -0.00006 0.00002 0.00740 D92 -3.13152 -0.00000 0.00014 -0.00025 -0.00011 -3.13163 D93 3.14024 -0.00000 0.00007 -0.00019 -0.00011 3.14013 D94 0.00124 -0.00000 -0.00008 -0.00005 -0.00013 0.00111 D95 -0.00404 0.00000 0.00001 0.00001 0.00002 -0.00402 D96 3.14014 0.00000 -0.00014 0.00015 0.00000 3.14015 D97 0.00032 0.00000 -0.00008 0.00016 0.00008 0.00040 D98 -3.13381 0.00000 -0.00007 0.00014 0.00008 -3.13374 D99 3.13930 0.00000 0.00008 0.00002 0.00010 3.13940 D100 0.00517 0.00000 0.00009 0.00000 0.00009 0.00526 D101 3.13377 -0.00000 0.00041 -0.00022 0.00019 3.13396 D102 -0.01429 0.00000 -0.00023 0.00004 -0.00019 -0.01448 D103 -0.00351 -0.00000 -0.00045 0.00029 -0.00017 -0.00367 D104 3.13162 -0.00000 -0.00109 0.00055 -0.00054 3.13107 D105 0.03095 0.00001 -0.00035 0.00035 -0.00000 0.03095 D106 -3.13387 -0.00001 -0.00021 -0.00015 -0.00036 -3.13424 D107 -3.11505 0.00002 0.00053 -0.00016 0.00036 -3.11469 D108 0.00331 -0.00000 0.00067 -0.00066 0.00000 0.00332 D109 -3.14031 0.00000 0.00024 -0.00014 0.00010 -3.14021 D110 -0.00089 0.00001 -0.00007 0.00034 0.00027 -0.00062 D111 0.00781 0.00000 0.00089 -0.00040 0.00049 0.00830 D112 -3.13595 0.00001 0.00058 0.00007 0.00065 -3.13530 D113 -3.13818 0.00000 0.00010 -0.00012 -0.00003 -3.13821 D114 -0.00364 0.00000 -0.00041 0.00033 -0.00008 -0.00372 D115 0.00558 -0.00000 0.00041 -0.00060 -0.00020 0.00538 D116 3.14013 -0.00000 -0.00010 -0.00015 -0.00025 3.13988 D117 -0.00569 -0.00000 -0.00020 0.00023 0.00003 -0.00566 D118 3.13142 -0.00000 -0.00049 0.00043 -0.00007 3.13136 D119 -3.14013 -0.00000 0.00031 -0.00023 0.00008 -3.14005 D120 -0.00302 -0.00000 0.00002 -0.00003 -0.00001 -0.00303 D121 3.11995 -0.00002 -0.00020 -0.00009 -0.00029 3.11966 D122 0.00135 0.00000 -0.00034 0.00041 0.00007 0.00141 D123 -0.01727 -0.00001 0.00008 -0.00028 -0.00020 -0.01747 D124 -3.13588 0.00001 -0.00006 0.00022 0.00016 -3.13572 Item Value Threshold Converged? Maximum Force 0.000173 0.000002 NO RMS Force 0.000030 0.000001 NO Maximum Displacement 0.014152 0.000006 NO RMS Displacement 0.002618 0.000004 NO Predicted change in Energy=-1.240828D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.903977 8.076329 6.686469 2 9 0 -1.730326 11.014113 3.034889 3 9 0 2.307303 9.223722 -0.089969 4 8 0 1.183070 8.322442 4.464366 5 7 0 1.083116 11.274719 4.994093 6 7 0 2.352764 11.062432 5.395070 7 7 0 2.195401 12.995823 4.234192 8 7 0 -0.472509 7.323120 6.507814 9 7 0 3.565246 4.019497 12.046452 10 6 0 2.975931 12.121163 4.916211 11 6 0 1.011598 12.424780 4.301136 12 6 0 0.043133 10.308276 5.234111 13 6 0 0.063482 9.133057 4.227638 14 6 0 -1.251606 8.307009 4.385223 15 6 0 -1.243509 7.077857 3.475734 16 6 0 -1.419760 7.880971 5.812780 17 6 0 -2.171996 7.357415 8.058478 18 6 0 -0.873922 7.023435 7.789460 19 6 0 2.813694 4.531431 11.328123 20 6 0 0.072356 6.389190 8.712346 21 6 0 -0.182963 6.330649 10.085638 22 6 0 0.709660 5.721117 10.945568 23 6 0 1.887428 5.160648 10.442133 24 6 0 2.156496 5.220551 9.072621 25 6 0 1.254577 5.829693 8.220158 26 6 0 0.179925 9.637657 2.801855 27 6 0 1.214440 9.199601 1.981948 28 6 0 1.301629 9.661937 0.681845 29 6 0 0.391705 10.555274 0.148029 30 6 0 -0.641569 11.003855 0.958574 31 6 0 -0.725264 10.539454 2.255478 32 1 0 4.031218 12.271076 5.071466 33 1 0 0.088551 12.793544 3.885470 34 1 0 1.036445 7.889671 5.320508 35 1 0 -2.084548 8.956439 4.115185 36 1 0 -2.731252 7.202868 8.964718 37 1 0 -1.079072 6.780085 10.490193 38 1 0 0.507891 5.681877 12.006093 39 1 0 3.067722 4.788095 8.685670 40 1 0 1.455395 5.871665 7.159989 41 1 0 1.945055 8.507203 2.368053 42 1 0 0.497461 10.892377 -0.872133 43 1 0 -1.377182 11.708919 0.600812 44 1 0 -0.910839 10.827719 5.193539 45 1 0 0.184450 9.909722 6.236137 46 1 0 -0.382825 6.454000 3.708091 47 1 0 -2.150582 6.492582 3.616530 48 1 0 -1.182798 7.377955 2.431169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831363 0.000000 3 F 8.625199 5.410424 0.000000 4 O 4.658569 4.216204 4.776837 0.000000 5 N 5.384306 3.438292 5.617197 3.001090 0.000000 6 N 6.182058 4.716398 5.785203 3.121208 1.348278 7 N 7.497916 4.558161 5.739307 4.787305 2.185595 8 N 2.551720 5.221757 7.407454 2.813409 4.508487 9 N 9.329424 12.576805 13.264958 9.037595 10.418013 10 C 7.353082 5.187850 5.822720 4.224783 2.074917 11 C 6.319064 3.333393 5.586361 4.109163 1.344598 12 C 3.971950 2.912034 5.886302 2.415678 1.439856 13 C 3.996040 2.859855 4.866691 1.402361 2.492754 14 C 2.842407 3.062840 5.790815 2.436011 3.824782 15 C 3.750056 3.990670 5.470579 2.900806 5.033116 16 C 1.733319 4.198775 7.108897 2.964430 4.295598 17 C 1.713197 6.229203 9.483903 5.010528 5.944029 18 C 2.538956 6.266170 8.777634 4.120059 5.451376 19 C 8.173311 11.465209 12.355033 8.008861 9.412055 20 C 3.976075 7.541426 9.513691 4.797550 6.222174 21 C 4.691019 8.604779 10.868039 6.118168 7.209065 22 C 6.061792 9.825894 11.687762 6.999785 8.148744 23 C 6.750093 10.110314 11.296461 6.799026 8.228604 24 C 6.281527 9.226427 10.000059 5.639619 7.378312 25 C 4.969220 7.916747 9.038024 4.508313 6.331288 26 C 5.199848 2.366009 3.613824 2.345215 2.881255 27 C 6.352607 3.615631 2.342599 2.633019 3.660106 28 C 7.500452 4.069146 1.341309 4.014445 4.609154 29 C 7.730322 3.612133 2.345035 4.923673 4.947725 30 C 6.818920 2.344478 3.600578 4.775967 4.396967 31 C 5.517921 1.357546 4.053238 3.665524 3.363163 32 H 8.264447 6.238830 6.236880 4.906346 3.112880 33 H 6.249234 2.682941 5.785379 4.639380 2.127212 34 H 4.174639 4.758278 5.715596 0.970448 3.401070 35 H 2.838584 2.350859 6.086305 3.346820 4.022561 36 H 2.446055 7.119713 10.557378 6.068652 6.848010 37 H 4.413485 8.598412 11.374477 6.618667 7.421854 38 H 6.758154 10.673559 12.731743 8.019109 8.987710 39 H 7.104257 9.680697 9.862295 5.819186 7.722868 40 H 4.908043 7.321888 8.032678 3.653334 5.832897 41 H 6.507494 4.498633 2.585826 2.238143 3.911287 42 H 8.753991 4.499186 2.582967 5.962621 5.907773 43 H 7.249968 2.555816 4.497646 5.740224 5.053960 44 H 3.711009 2.316479 6.390986 3.345529 2.053156 45 H 3.619739 3.890250 6.707960 2.579898 2.052680 46 H 4.225978 4.802457 5.416032 2.552461 5.200203 47 H 3.535588 4.578118 6.408587 3.896210 5.934923 48 H 4.643033 3.726381 4.684421 3.259337 5.185337 6 7 8 9 10 6 N 0.000000 7 N 2.260620 0.000000 8 N 4.816931 6.668333 0.000000 9 N 9.762885 11.978411 7.608805 0.000000 10 C 1.318542 1.356248 6.119326 10.808544 0.000000 11 C 2.202592 1.316040 5.753167 11.711525 2.080650 12 C 2.434965 3.585388 3.286238 9.917762 3.462502 13 C 3.213440 4.412039 2.960128 9.977209 4.229098 14 C 4.647970 5.821481 2.465851 10.013953 5.718548 15 C 5.700339 6.886486 3.138169 10.292469 6.731536 16 C 4.952586 6.459338 1.300598 8.866789 6.172938 17 C 6.426068 8.092649 2.300868 7.743486 7.685589 18 C 5.697201 7.598032 1.376067 6.844840 7.004552 19 C 8.835584 11.061287 6.467460 1.158837 9.936949 20 C 6.167963 8.258861 2.455416 5.378847 7.463036 21 C 7.128892 9.182624 3.724199 4.820300 8.380431 22 C 7.876386 10.008564 4.863908 3.501689 9.080182 23 C 7.779488 10.001167 5.071928 2.586724 8.953737 24 C 6.905829 9.157880 4.232104 3.502967 8.097262 25 C 6.047205 8.253878 2.853993 4.822502 7.311752 26 C 3.670963 4.170253 4.417791 11.335197 4.296039 27 C 4.051582 4.521746 5.181741 11.560883 4.499808 28 C 5.027998 4.953060 6.523768 12.888577 5.175031 29 C 5.624447 5.089826 7.186135 13.941313 5.644980 30 C 5.352752 4.769278 6.661114 13.762979 5.477004 31 C 4.427731 4.298761 5.337700 12.521241 4.824951 32 H 2.093502 2.143948 6.843167 10.814626 1.077130 33 H 3.225260 2.145074 6.092373 12.476896 3.138708 34 H 3.435792 5.347527 2.001903 8.161581 4.672321 35 H 5.075731 5.886319 3.315278 10.917809 6.022090 36 H 7.313401 8.955898 3.339574 7.699145 8.552892 37 H 7.488409 9.407185 4.064745 5.622497 8.720059 38 H 8.721213 10.804812 5.821163 3.480310 9.890503 39 H 7.120850 9.377814 4.868536 3.483265 8.245673 40 H 5.555562 7.737023 2.499774 5.635559 6.811959 41 H 3.982242 4.867531 4.938045 10.790549 4.540541 42 H 6.538264 5.777719 8.254941 14.951175 6.415423 43 H 6.108630 5.255561 7.412580 14.647781 6.143469 44 H 3.278233 3.907653 3.768509 10.646579 4.105714 45 H 2.595712 4.192342 2.682520 8.937801 3.798031 46 H 5.618450 7.051204 2.932893 9.541611 6.697576 47 H 6.657841 7.846096 3.444596 10.480955 7.723420 48 H 5.904259 6.798792 4.138423 11.237296 6.780006 11 12 13 14 15 11 C 0.000000 12 C 2.507580 0.000000 13 C 3.426334 1.547431 0.000000 14 C 4.699489 2.530224 1.560975 0.000000 15 C 5.861431 3.896530 2.549006 1.529068 0.000000 16 C 5.370546 2.892529 2.506073 1.499234 2.477467 17 C 7.066192 4.646658 4.777614 3.904056 4.684206 18 C 6.700606 4.261570 4.244503 3.657737 4.329873 19 C 10.720590 8.842224 8.896938 8.887380 9.198109 20 C 7.534540 5.240058 5.257518 4.914764 5.443149 21 C 8.486805 6.277734 6.498491 6.127212 6.736016 22 C 9.443449 7.355748 7.562371 7.319258 7.839262 23 C 9.552305 7.551356 7.597812 7.512608 7.874590 24 C 8.716580 6.714566 6.569800 6.566056 6.806965 25 C 7.675477 5.517407 5.317061 5.208146 5.505263 26 C 3.272243 2.526719 1.516917 2.515345 3.005470 27 C 3.977632 3.630108 2.524333 3.557223 3.574172 28 C 4.562531 4.767043 3.792806 4.697855 4.578320 29 C 4.596479 5.103993 4.332856 5.070402 5.083303 30 C 3.990577 4.385529 3.831939 4.403072 4.702327 31 C 3.279613 3.084823 2.547447 3.129961 3.706785 32 H 3.120118 4.447905 5.128562 6.640256 7.572228 33 H 1.077396 2.827976 3.676529 4.709009 5.883140 34 H 4.648327 2.616062 1.920164 2.506812 3.043095 35 H 4.652965 2.757986 2.158210 1.090170 2.155299 36 H 7.938909 5.590903 5.828901 4.937636 5.688405 37 H 8.633534 6.429143 6.786863 6.295390 7.022703 38 H 10.251187 8.214579 8.521297 8.250141 8.819478 39 H 9.042717 7.178704 6.912178 7.037982 7.139549 40 H 7.163331 5.038552 4.601389 4.578000 4.723634 41 H 4.467164 3.882713 2.718468 3.785194 3.665642 42 H 5.419899 6.150919 5.412135 6.114176 6.040321 43 H 4.462189 5.044458 4.675943 5.090238 5.452502 44 H 2.653819 1.086983 2.180400 2.668984 4.137993 45 H 3.279317 1.087599 2.156829 2.838456 4.204563 46 H 6.160059 4.167208 2.765224 2.155674 1.088101 47 H 6.757147 4.689187 3.499662 2.165916 1.088647 48 H 5.812280 4.236292 2.803729 2.164763 1.088512 16 17 18 19 20 16 C 0.000000 17 C 2.425517 0.000000 18 C 2.222740 1.367081 0.000000 19 C 7.717549 6.598020 5.686012 0.000000 20 C 3.585987 2.530241 1.466092 4.220011 0.000000 21 C 4.710677 3.019913 2.495958 3.709570 1.398050 22 C 5.961956 4.395077 3.763612 2.447174 2.416559 23 C 6.306232 5.194855 4.258133 1.427887 2.792125 24 C 5.522138 4.932598 3.752376 2.448282 2.416435 25 C 4.141895 3.755194 2.478110 3.711573 1.397474 26 C 3.835441 6.193797 5.728958 10.281416 6.745221 27 C 4.832501 7.196236 6.544016 10.568841 7.382481 28 C 6.074890 8.472993 7.887516 11.914348 8.758478 29 C 6.520943 8.909212 8.512765 12.928542 9.529206 30 C 5.824199 8.126953 7.909408 12.702702 9.051287 31 C 4.494914 6.774453 6.558159 11.442615 7.716996 32 H 7.038163 8.458497 7.680210 10.026476 7.970269 33 H 5.488432 7.216340 7.032897 11.449104 8.019647 34 H 2.505065 4.251337 3.239690 7.108293 3.832163 35 H 2.116695 4.256064 4.324629 9.777522 5.690069 36 H 3.480596 1.076068 2.205244 6.593079 2.930184 37 H 4.817283 2.727826 2.719424 4.572986 2.153909 38 H 6.849014 5.056964 4.635642 2.664564 3.396874 39 H 6.160915 5.869363 4.619144 2.667014 3.396533 40 H 3.757499 4.021529 2.673672 4.584162 2.142531 41 H 4.855954 7.117097 6.288073 9.840942 6.945721 42 H 7.578414 9.968840 9.585020 13.952520 10.598191 43 H 6.466808 8.670877 8.595563 13.570372 9.808041 44 H 3.053814 4.673478 4.605730 9.547173 5.748845 45 H 2.620792 3.922758 3.444360 7.859214 4.305615 46 H 2.746124 4.789902 4.150061 8.484038 5.025332 47 H 2.699118 4.525406 4.396022 9.378636 5.560529 48 H 3.427020 5.713628 5.378882 10.160238 6.481223 21 22 23 24 25 21 C 0.000000 22 C 1.381226 0.000000 23 C 2.404685 1.398109 0.000000 24 C 2.780574 2.419055 1.396978 0.000000 25 C 2.407798 2.781471 2.405263 1.382463 0.000000 26 C 8.007588 9.052069 9.018482 7.920869 6.709208 27 C 8.709386 9.628142 9.398977 8.185227 7.090357 28 C 10.086269 11.010200 10.764199 9.532148 8.456624 29 C 10.813591 11.834568 11.717838 10.546189 9.393345 30 C 10.264134 11.378628 11.422643 10.349566 9.115806 31 C 8.906151 10.039573 10.137999 9.114203 7.853600 32 H 8.842507 9.404243 9.165047 8.320681 7.688655 33 H 8.960179 10.012491 10.221882 9.409205 8.285189 34 H 5.159841 6.037442 5.865388 4.738889 3.563575 35 H 6.793901 8.057855 8.379432 7.517944 6.146308 36 H 2.917362 4.237833 5.261713 5.275539 4.280983 37 H 1.081050 2.127990 3.380089 3.861419 3.391493 38 H 2.141573 1.080262 2.149599 3.396466 3.861696 39 H 3.860873 3.396781 2.148733 1.080316 2.142223 40 H 3.384420 3.861268 3.385951 2.138610 1.079837 41 H 8.296202 9.102870 8.740338 7.469807 6.472477 42 H 11.888863 12.901357 12.759206 11.568066 10.434259 43 H 10.968768 12.133535 12.263324 11.240879 9.977269 44 H 6.684764 7.860613 8.215456 7.476373 6.231350 45 H 5.269099 6.324475 6.568426 5.824339 4.661346 46 H 6.381870 7.356066 7.223166 6.061991 4.840413 47 H 6.763660 7.905121 8.041668 7.066676 5.764367 48 H 7.790212 8.878147 8.861053 7.740424 6.469181 26 27 28 29 30 26 C 0.000000 27 C 1.390813 0.000000 28 C 2.398594 1.382616 0.000000 29 C 2.815966 2.424459 1.382378 0.000000 30 C 2.437013 2.783415 2.377675 1.387755 0.000000 31 C 1.389653 2.373284 2.711947 2.385207 1.380084 32 H 5.188303 5.187805 5.790254 6.358480 6.352690 33 H 3.337992 4.219887 4.641307 4.366946 3.507532 34 H 3.183189 3.590763 4.972771 5.854542 5.616078 35 H 2.704946 3.936134 4.873576 4.942310 4.029676 36 H 7.237681 8.265258 9.535048 9.936069 9.105636 37 H 8.298273 9.138079 10.496500 11.107457 10.434721 38 H 10.023660 10.646928 12.029527 12.820967 12.316346 39 H 8.153336 8.236256 9.535965 10.644845 10.587847 40 H 5.899394 6.159977 7.507074 8.499130 8.318303 41 H 2.140512 1.078095 2.142594 3.396468 3.861415 42 H 3.895297 3.394898 2.139045 1.079608 2.159006 43 H 3.399898 3.862735 3.372348 2.159832 1.079925 44 H 2.885510 4.181136 5.158435 5.218048 4.247171 45 H 3.445045 4.434329 5.670948 6.125745 5.452716 46 H 3.357621 3.615128 4.720848 5.485834 5.322402 47 H 3.998306 4.617703 5.529462 5.916011 5.449168 48 H 2.664710 3.044166 3.801196 4.217481 3.950774 31 32 33 34 35 31 C 0.000000 32 H 5.792446 0.000000 33 H 2.898291 4.150203 0.000000 34 H 4.418074 5.312947 5.196710 0.000000 35 H 2.795013 7.021673 4.415710 3.511608 0.000000 36 H 7.756976 9.304577 8.062611 5.286539 5.197230 37 H 9.059170 9.253576 9.008185 5.694931 6.810890 38 H 10.963176 10.194138 10.802600 7.060508 8.928041 39 H 9.424024 8.365752 9.798193 5.007012 8.050484 40 H 7.113210 7.207584 7.778376 2.762527 5.596235 41 H 3.357577 5.082053 4.911403 3.150224 4.414973 42 H 3.376620 7.050860 5.139691 6.903300 5.940368 43 H 2.128513 7.039430 3.756829 6.533589 4.519661 44 H 2.957995 5.149963 2.564038 3.527061 2.458074 45 H 4.131560 4.661553 3.721728 2.375894 3.248929 46 H 4.349515 7.428388 6.359518 2.583673 3.053487 47 H 4.501240 8.586180 6.692395 3.874602 2.514678 48 H 3.199263 7.622321 5.749776 3.679018 2.478038 36 37 38 39 40 36 H 0.000000 37 H 2.288126 0.000000 38 H 4.696321 2.454071 0.000000 39 H 6.287853 4.941683 4.286816 0.000000 40 H 4.749438 4.282407 4.941509 2.470106 0.000000 41 H 8.190551 8.837276 10.145922 7.416497 5.490763 42 H 10.990937 12.186011 13.892377 11.628417 9.520513 43 H 9.596505 11.053603 13.036839 11.533426 9.226041 44 H 5.538522 6.668297 8.654674 8.031250 5.833392 45 H 4.824264 5.430295 7.160424 6.367458 4.332978 46 H 5.805862 6.825541 8.381312 6.281545 3.953956 47 H 5.426306 6.962617 8.837957 7.472091 5.093595 48 H 6.716816 8.081836 9.869867 7.993314 5.620561 41 42 43 44 45 41 H 0.000000 42 H 4.275908 0.000000 43 H 4.940788 2.520039 0.000000 44 H 4.639429 6.227348 4.699695 0.000000 45 H 4.475362 7.182694 6.118227 1.769008 0.000000 46 H 3.380883 6.438365 6.185313 4.649169 4.319124 47 H 4.731980 6.820441 6.074774 4.776749 4.898118 48 H 3.326057 5.107469 4.705874 4.427812 4.770429 46 47 48 46 H 0.000000 47 H 1.770547 0.000000 48 H 1.767534 1.767928 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392070 0.0703806 0.0656402 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.5484457110 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.5086296696 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65150.chk" B after Tr= -0.005457 0.001070 -0.000860 Rot= 1.000000 -0.000029 -0.000080 0.000114 Ang= -0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39443628. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 2921. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 3561 3311. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2921. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2730 376. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54787713 A.U. after 8 cycles NFock= 8 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 -0.000001680 0.000044605 0.000041605 2 9 0.000023430 0.000010226 -0.000061959 3 9 0.000030354 -0.000010050 -0.000013702 4 8 -0.000014589 0.000002608 -0.000016412 5 7 0.000146025 0.000062233 -0.000038483 6 7 0.000019064 -0.000113041 0.000028980 7 7 -0.000028814 0.000089495 -0.000073422 8 7 0.000072052 0.000004026 -0.000036099 9 7 -0.000015849 -0.000022106 0.000101030 10 6 -0.000177235 -0.000042476 0.000042116 11 6 0.000050064 0.000012999 -0.000019915 12 6 -0.000025453 -0.000000766 0.000060839 13 6 0.000037562 0.000008916 0.000012490 14 6 -0.000102452 -0.000017037 0.000001204 15 6 0.000032042 0.000010277 -0.000012898 16 6 -0.000008525 -0.000037442 0.000000469 17 6 -0.000011461 -0.000010536 -0.000015347 18 6 -0.000015416 0.000026356 -0.000012912 19 6 0.000042090 0.000032479 -0.000206457 20 6 -0.000025132 0.000017686 -0.000006207 21 6 -0.000037908 0.000010600 0.000045785 22 6 -0.000033228 0.000012072 0.000042571 23 6 -0.000048787 -0.000000941 0.000076895 24 6 0.000064029 -0.000033180 -0.000033614 25 6 0.000052276 -0.000011208 -0.000013513 26 6 0.000021192 0.000011827 0.000046885 27 6 0.000001399 0.000018897 -0.000005608 28 6 0.000004288 -0.000013771 0.000011869 29 6 -0.000030982 0.000022845 0.000016238 30 6 -0.000003642 0.000022558 -0.000022454 31 6 -0.000013949 0.000006074 0.000028699 32 1 -0.000018459 -0.000011410 -0.000000804 33 1 -0.000011628 -0.000016140 0.000003521 34 1 -0.000008071 -0.000013726 0.000005100 35 1 0.000006693 -0.000038502 0.000014899 36 1 -0.000014061 0.000004175 -0.000004771 37 1 0.000010797 -0.000022644 0.000005750 38 1 -0.000021897 0.000007294 -0.000005166 39 1 -0.000004092 0.000001080 -0.000016531 40 1 0.000008324 -0.000008623 0.000010829 41 1 0.000002911 -0.000021171 -0.000003786 42 1 -0.000003825 0.000003052 -0.000006832 43 1 0.000006792 -0.000003042 -0.000005348 44 1 0.000060909 -0.000032267 0.000031059 45 1 -0.000019573 0.000022699 0.000009259 46 1 -0.000002563 -0.000011932 0.000002896 47 1 0.000012362 0.000024392 -0.000001382 48 1 -0.000005383 0.000002538 -0.000007366 ------------------------------------------------------------------- Cartesian Forces: Max 0.000206457 RMS 0.000040213 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000180764 RMS 0.000031893 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= -4.40D-07 DEPred=-1.24D-06 R= 3.55D-01 Trust test= 3.55D-01 RLast= 1.65D-02 DXMaxT set to 2.52D-01 ITU= 0 1 0 1 1 -1 0 0 Eigenvalues --- 0.00278 0.00381 0.00415 0.00740 0.01072 Eigenvalues --- 0.01086 0.01285 0.01357 0.01687 0.01729 Eigenvalues --- 0.01764 0.01806 0.01846 0.01930 0.02119 Eigenvalues --- 0.02120 0.02127 0.02184 0.02193 0.02221 Eigenvalues --- 0.02225 0.02228 0.02229 0.02255 0.02256 Eigenvalues --- 0.02262 0.02281 0.02282 0.02298 0.02299 Eigenvalues --- 0.02316 0.02320 0.02394 0.02486 0.02547 Eigenvalues --- 0.02600 0.02706 0.03637 0.04586 0.04966 Eigenvalues --- 0.05329 0.05471 0.05603 0.05654 0.05728 Eigenvalues --- 0.05946 0.07093 0.08193 0.09672 0.12777 Eigenvalues --- 0.15680 0.15869 0.15997 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16007 0.16018 0.16114 0.16293 0.17593 Eigenvalues --- 0.18630 0.19541 0.21538 0.22015 0.22397 Eigenvalues --- 0.22775 0.23019 0.23376 0.23527 0.23684 Eigenvalues --- 0.24358 0.24485 0.24687 0.24926 0.24997 Eigenvalues --- 0.24999 0.25023 0.25212 0.26180 0.26758 Eigenvalues --- 0.27219 0.29504 0.29806 0.30249 0.31098 Eigenvalues --- 0.31301 0.33577 0.34446 0.34937 0.34977 Eigenvalues --- 0.35053 0.35090 0.35234 0.35586 0.35857 Eigenvalues --- 0.35933 0.35950 0.35997 0.36013 0.36048 Eigenvalues --- 0.36220 0.36259 0.36458 0.36490 0.36902 Eigenvalues --- 0.38513 0.39371 0.41474 0.42195 0.42911 Eigenvalues --- 0.43575 0.44279 0.44593 0.46074 0.47002 Eigenvalues --- 0.47311 0.47495 0.47608 0.47923 0.48061 Eigenvalues --- 0.48547 0.48830 0.49509 0.50073 0.52971 Eigenvalues --- 0.53022 0.53612 0.54461 0.56495 0.60228 Eigenvalues --- 0.64386 0.67051 1.28944 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-2.10028516D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.99075 0.64996 -0.20180 -0.16108 -0.14308 RFO-DIIS coefs: -0.05357 -0.04082 -0.04037 Iteration 1 RMS(Cart)= 0.00270200 RMS(Int)= 0.00000215 Iteration 2 RMS(Cart)= 0.00000330 RMS(Int)= 0.00000020 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27550 0.00002 -0.00025 0.00016 -0.00009 3.27541 R2 3.23747 -0.00003 0.00012 -0.00014 -0.00002 3.23745 R3 2.56539 -0.00005 0.00015 -0.00012 0.00003 2.56542 R4 2.53471 0.00003 -0.00012 0.00008 -0.00004 2.53467 R5 2.65008 -0.00001 -0.00011 0.00003 -0.00008 2.65000 R6 1.83388 0.00001 -0.00003 0.00002 -0.00000 1.83388 R7 2.54788 -0.00010 -0.00013 0.00005 -0.00008 2.54780 R8 2.54092 0.00001 0.00016 -0.00009 0.00007 2.54099 R9 2.72093 -0.00002 -0.00021 0.00012 -0.00009 2.72084 R10 2.49168 -0.00002 0.00005 -0.00004 0.00001 2.49169 R11 2.56294 0.00006 -0.00013 0.00012 -0.00001 2.56293 R12 2.48696 -0.00009 -0.00021 0.00012 -0.00008 2.48687 R13 2.45777 0.00001 0.00001 0.00001 0.00003 2.45780 R14 2.60039 0.00001 -0.00009 0.00009 0.00000 2.60039 R15 2.18988 0.00006 -0.00007 0.00007 0.00000 2.18989 R16 2.03548 -0.00002 -0.00003 0.00001 -0.00002 2.03547 R17 2.03598 0.00000 0.00004 -0.00005 -0.00000 2.03598 R18 2.92422 0.00000 -0.00014 0.00022 0.00008 2.92430 R19 2.05410 -0.00007 0.00009 -0.00013 -0.00004 2.05406 R20 2.05527 -0.00000 0.00011 -0.00009 0.00003 2.05529 R21 2.94982 0.00003 -0.00027 0.00034 0.00007 2.94988 R22 2.86656 0.00003 -0.00012 0.00017 0.00005 2.86661 R23 2.88952 -0.00001 0.00001 -0.00002 -0.00002 2.88950 R24 2.83314 -0.00003 -0.00014 0.00013 -0.00001 2.83313 R25 2.06012 -0.00003 0.00012 -0.00015 -0.00003 2.06009 R26 2.05621 0.00001 -0.00001 0.00002 0.00001 2.05622 R27 2.05724 -0.00002 0.00009 -0.00012 -0.00003 2.05721 R28 2.05699 0.00001 -0.00004 0.00006 0.00002 2.05701 R29 2.58341 0.00002 0.00004 -0.00000 0.00003 2.58344 R30 2.03347 0.00000 -0.00004 0.00005 0.00000 2.03348 R31 2.77051 0.00001 0.00004 -0.00002 0.00001 2.77052 R32 2.69832 -0.00005 0.00017 -0.00022 -0.00005 2.69827 R33 2.64193 0.00005 -0.00015 0.00020 0.00005 2.64198 R34 2.64084 0.00007 -0.00023 0.00029 0.00006 2.64091 R35 2.61014 -0.00001 0.00004 -0.00009 -0.00005 2.61008 R36 2.04289 -0.00002 0.00005 -0.00006 -0.00002 2.04287 R37 2.64204 0.00006 -0.00019 0.00026 0.00007 2.64211 R38 2.04140 -0.00000 0.00000 0.00001 0.00001 2.04141 R39 2.63991 0.00003 -0.00015 0.00016 0.00001 2.63992 R40 2.61248 -0.00002 0.00009 -0.00012 -0.00003 2.61244 R41 2.04150 0.00000 -0.00002 0.00003 0.00002 2.04152 R42 2.04060 -0.00001 0.00000 -0.00002 -0.00002 2.04058 R43 2.62826 0.00003 -0.00012 0.00011 -0.00001 2.62825 R44 2.62606 0.00005 0.00006 -0.00002 0.00005 2.62611 R45 2.61277 0.00000 -0.00003 0.00006 0.00004 2.61280 R46 2.03730 0.00001 -0.00001 0.00001 0.00001 2.03731 R47 2.61232 0.00002 -0.00011 0.00010 -0.00000 2.61231 R48 2.62248 -0.00002 0.00007 -0.00006 0.00000 2.62248 R49 2.04016 0.00001 -0.00003 0.00004 0.00001 2.04017 R50 2.60798 0.00002 -0.00009 0.00007 -0.00002 2.60797 R51 2.04076 -0.00000 0.00002 -0.00002 -0.00000 2.04076 A1 1.56132 -0.00001 -0.00008 0.00010 0.00002 1.56133 A2 1.86092 -0.00000 0.00033 -0.00032 0.00001 1.86093 A3 1.91562 0.00010 0.00015 -0.00005 0.00010 1.91571 A4 2.12340 -0.00001 0.00019 -0.00004 0.00015 2.12355 A5 2.24157 -0.00009 -0.00034 0.00010 -0.00024 2.24132 A6 1.78301 -0.00014 -0.00039 0.00023 -0.00016 1.78285 A7 1.78469 -0.00011 -0.00025 0.00017 -0.00008 1.78461 A8 1.95917 -0.00005 0.00016 -0.00018 -0.00002 1.95914 A9 2.01360 0.00013 0.00043 -0.00028 0.00016 2.01375 A10 2.12051 -0.00007 -0.00025 0.00013 -0.00013 2.12038 A11 2.14905 -0.00006 -0.00018 0.00015 -0.00003 2.14902 A12 1.92784 0.00001 0.00005 -0.00007 -0.00002 1.92782 A13 2.13785 -0.00003 0.00023 -0.00019 0.00004 2.13789 A14 2.21744 0.00002 -0.00027 0.00025 -0.00002 2.21742 A15 1.97343 -0.00009 0.00017 -0.00015 0.00002 1.97345 A16 1.88275 0.00000 -0.00051 0.00028 -0.00023 1.88253 A17 1.88147 0.00005 0.00046 -0.00013 0.00033 1.88180 A18 1.92857 0.00003 -0.00034 0.00023 -0.00011 1.92846 A19 1.89571 0.00005 -0.00003 0.00008 0.00004 1.89575 A20 1.90027 -0.00003 0.00028 -0.00034 -0.00005 1.90022 A21 1.91740 0.00003 -0.00001 0.00007 0.00006 1.91746 A22 1.92802 -0.00002 -0.00002 -0.00005 -0.00007 1.92794 A23 1.86467 -0.00003 0.00001 -0.00011 -0.00010 1.86457 A24 1.90198 -0.00000 -0.00003 0.00001 -0.00003 1.90195 A25 1.93876 -0.00002 0.00006 -0.00006 -0.00000 1.93875 A26 1.91303 0.00005 -0.00000 0.00015 0.00014 1.91317 A27 1.94001 -0.00002 0.00011 -0.00020 -0.00009 1.93992 A28 1.91877 -0.00006 -0.00004 -0.00019 -0.00023 1.91855 A29 1.87910 0.00004 -0.00018 0.00029 0.00012 1.87922 A30 1.91614 0.00005 -0.00030 0.00040 0.00009 1.91624 A31 1.91302 -0.00002 0.00021 -0.00018 0.00003 1.91305 A32 1.89594 0.00000 0.00020 -0.00013 0.00008 1.89602 A33 1.91565 0.00001 -0.00011 0.00010 -0.00001 1.91564 A34 1.92925 -0.00002 0.00024 -0.00027 -0.00003 1.92922 A35 1.92779 0.00000 -0.00007 0.00011 0.00004 1.92783 A36 1.89992 0.00000 -0.00004 0.00002 -0.00002 1.89990 A37 1.89534 0.00000 -0.00015 0.00013 -0.00001 1.89532 A38 1.89526 0.00000 0.00013 -0.00009 0.00003 1.89529 A39 1.98518 0.00004 0.00003 -0.00001 0.00002 1.98520 A40 2.14596 0.00001 0.00034 -0.00006 0.00028 2.14623 A41 2.15202 -0.00004 -0.00037 0.00008 -0.00029 2.15172 A42 1.92903 0.00001 0.00014 -0.00015 -0.00002 1.92901 A43 2.10908 -0.00002 -0.00016 0.00003 -0.00013 2.10895 A44 2.24481 0.00001 0.00003 0.00013 0.00016 2.24497 A45 1.99003 0.00002 -0.00024 0.00024 -0.00000 1.99003 A46 2.08544 -0.00001 0.00002 -0.00012 -0.00010 2.08534 A47 2.20766 -0.00001 0.00023 -0.00013 0.00010 2.20776 A48 2.11599 -0.00000 0.00016 -0.00010 0.00006 2.11605 A49 2.09154 -0.00001 0.00006 -0.00009 -0.00003 2.09150 A50 2.07566 0.00001 -0.00022 0.00019 -0.00003 2.07563 A51 2.10833 -0.00001 0.00012 -0.00012 0.00000 2.10833 A52 2.09621 0.00002 -0.00010 0.00022 0.00012 2.09633 A53 2.07850 -0.00001 -0.00002 -0.00009 -0.00012 2.07838 A54 2.09108 -0.00002 0.00018 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2.07424 0.00001 -0.00004 0.00005 0.00002 2.07426 A74 2.13850 -0.00001 0.00001 -0.00005 -0.00004 2.13846 A75 2.06399 0.00000 0.00002 0.00001 0.00003 2.06402 A76 2.09694 0.00000 -0.00006 0.00004 -0.00002 2.09691 A77 2.12224 -0.00001 0.00004 -0.00004 -0.00000 2.12223 A78 2.07744 0.00001 0.00003 -0.00002 0.00001 2.07745 A79 2.12319 -0.00001 0.00004 -0.00005 -0.00001 2.12317 A80 2.08255 0.00000 -0.00007 0.00007 0.00001 2.08255 A81 2.07535 0.00005 0.00015 -0.00008 0.00007 2.07542 A82 2.05643 -0.00006 0.00000 -0.00006 -0.00006 2.05637 A83 2.15118 0.00001 -0.00014 0.00014 -0.00001 2.15117 A84 3.14221 -0.00018 -0.00058 -0.00393 -0.00451 3.13770 A85 3.14298 0.00002 0.00032 -0.00018 0.00014 3.14312 D1 0.00047 -0.00002 0.00003 -0.00085 -0.00082 -0.00035 D2 3.13399 -0.00001 0.00035 -0.00010 0.00025 3.13424 D3 0.00552 0.00002 -0.00011 0.00082 0.00071 0.00623 D4 -3.11340 0.00001 -0.00027 0.00045 0.00018 -3.11322 D5 1.19079 0.00001 0.00145 -0.00005 0.00140 1.19219 D6 -0.90802 0.00002 0.00151 -0.00007 0.00144 -0.90658 D7 -2.98770 -0.00001 0.00152 -0.00015 0.00137 -2.98633 D8 0.00613 0.00002 0.00012 0.00009 0.00021 0.00634 D9 3.07633 0.00001 0.00010 0.00023 0.00033 3.07666 D10 -0.00834 -0.00001 -0.00008 -0.00000 -0.00008 -0.00842 D11 -3.13959 -0.00001 -0.00074 0.00052 -0.00022 -3.13981 D12 -3.07235 -0.00001 -0.00009 -0.00014 -0.00023 -3.07258 D13 0.07959 -0.00000 -0.00075 0.00038 -0.00037 0.07922 D14 -1.38559 -0.00003 0.00158 0.00017 0.00175 -1.38384 D15 2.75959 -0.00000 0.00226 -0.00022 0.00204 2.76163 D16 0.71014 0.00001 0.00195 0.00010 0.00204 0.71218 D17 1.67020 -0.00003 0.00158 0.00033 0.00191 1.67210 D18 -0.46781 -0.00000 0.00226 -0.00006 0.00220 -0.46561 D19 -2.51726 0.00001 0.00195 0.00025 0.00220 -2.51506 D20 -0.00219 -0.00002 -0.00013 -0.00015 -0.00028 -0.00247 D21 3.13087 0.00000 -0.00005 0.00006 0.00001 3.13088 D22 -0.00258 0.00002 0.00008 0.00015 0.00023 -0.00234 D23 -3.13548 -0.00001 -0.00000 -0.00006 -0.00006 -3.13554 D24 0.00641 -0.00000 0.00000 -0.00008 -0.00008 0.00633 D25 3.13707 -0.00001 0.00070 -0.00063 0.00007 3.13714 D26 -0.00635 0.00002 0.00005 0.00063 0.00068 -0.00566 D27 -3.13984 -0.00000 -0.00026 -0.00012 -0.00038 -3.14023 D28 0.01085 -0.00000 -0.00015 0.00003 -0.00012 0.01074 D29 -3.14105 -0.00001 0.00018 -0.00039 -0.00021 -3.14126 D30 1.22459 0.00004 0.00246 -0.00034 0.00212 1.22671 D31 -2.94406 0.00003 0.00241 -0.00036 0.00205 -2.94201 D32 -0.83472 0.00007 0.00242 -0.00021 0.00221 -0.83251 D33 -2.94634 -0.00000 0.00168 0.00008 0.00176 -2.94458 D34 -0.83182 -0.00002 0.00162 0.00007 0.00169 -0.83012 D35 1.27753 0.00003 0.00163 0.00022 0.00185 1.27938 D36 -0.86297 0.00001 0.00180 -0.00015 0.00166 -0.86132 D37 1.25156 -0.00001 0.00175 -0.00016 0.00159 1.25314 D38 -2.92228 0.00003 0.00175 -0.00001 0.00174 -2.92054 D39 -0.96896 -0.00000 0.00066 -0.00034 0.00032 -0.96864 D40 1.15630 0.00002 0.00032 -0.00010 0.00023 1.15653 D41 -3.06436 0.00001 0.00045 -0.00019 0.00026 -3.06410 D42 -3.07699 -0.00002 0.00070 -0.00040 0.00031 -3.07669 D43 -0.95173 -0.00000 0.00037 -0.00016 0.00021 -0.95151 D44 1.11080 -0.00001 0.00049 -0.00025 0.00025 1.11104 D45 1.08116 -0.00002 0.00066 -0.00042 0.00024 1.08140 D46 -3.07676 -0.00000 0.00032 -0.00018 0.00015 -3.07662 D47 -1.01424 -0.00001 0.00045 -0.00027 0.00018 -1.01406 D48 0.07372 0.00000 -0.00047 0.00064 0.00017 0.07390 D49 -3.07204 0.00000 0.00014 0.00007 0.00021 -3.07183 D50 2.16472 0.00001 -0.00044 0.00062 0.00018 2.16490 D51 -0.98104 0.00001 0.00017 0.00005 0.00022 -0.98082 D52 -2.01564 0.00002 -0.00045 0.00069 0.00024 -2.01540 D53 1.12178 0.00002 0.00016 0.00011 0.00027 1.12206 D54 1.01455 -0.00002 -0.00079 0.00083 0.00003 1.01458 D55 3.11046 -0.00002 -0.00076 0.00075 -0.00001 3.11044 D56 -1.07477 -0.00003 -0.00049 0.00053 0.00003 -1.07474 D57 -1.11225 0.00003 -0.00062 0.00093 0.00031 -1.11194 D58 0.98366 0.00003 -0.00058 0.00085 0.00027 0.98393 D59 3.08161 0.00002 -0.00032 0.00063 0.00031 3.08193 D60 3.08970 0.00001 -0.00081 0.00095 0.00015 3.08985 D61 -1.09757 0.00001 -0.00078 0.00088 0.00010 -1.09747 D62 1.00038 -0.00000 -0.00051 0.00065 0.00015 1.00053 D63 2.30270 -0.00000 -0.00210 -0.00047 -0.00257 2.30013 D64 -0.84773 0.00002 -0.00176 0.00035 -0.00141 -0.84913 D65 -1.84106 -0.00003 -0.00219 -0.00058 -0.00277 -1.84383 D66 1.29170 -0.00000 -0.00184 0.00024 -0.00161 1.29010 D67 0.25061 -0.00001 -0.00199 -0.00064 -0.00263 0.24798 D68 -2.89981 0.00001 -0.00165 0.00018 -0.00147 -2.90128 D69 -0.01030 -0.00002 0.00017 -0.00067 -0.00050 -0.01080 D70 -3.14073 -0.00001 -0.00018 -0.00021 -0.00039 -3.14113 D71 3.10637 -0.00000 0.00034 -0.00026 0.00008 3.10645 D72 -0.02406 0.00000 -0.00002 0.00020 0.00018 -0.02388 D73 2.89645 0.00002 0.00187 0.00114 0.00301 2.89946 D74 -0.24515 0.00002 0.00200 0.00100 0.00300 -0.24215 D75 -0.25685 0.00002 0.00224 0.00066 0.00290 -0.25395 D76 2.88473 0.00002 0.00237 0.00052 0.00289 2.88762 D77 3.13218 0.00000 0.00025 -0.00006 0.00019 3.13236 D78 -0.02793 0.00001 0.00015 0.00024 0.00039 -0.02754 D79 -0.00940 0.00000 0.00011 0.00008 0.00020 -0.00921 D80 3.11368 0.00001 0.00002 0.00038 0.00040 3.11408 D81 -3.13535 -0.00000 -0.00018 0.00002 -0.00017 -3.13551 D82 -0.00114 -0.00000 -0.00015 -0.00002 -0.00016 -0.00131 D83 0.00623 -0.00000 -0.00005 -0.00012 -0.00018 0.00606 D84 3.14044 -0.00000 -0.00001 -0.00016 -0.00017 3.14026 D85 0.00588 -0.00000 -0.00009 0.00002 -0.00007 0.00580 D86 3.13835 0.00000 -0.00011 0.00014 0.00003 3.13838 D87 -3.11739 -0.00001 0.00001 -0.00028 -0.00028 -3.11766 D88 0.01509 -0.00000 -0.00001 -0.00016 -0.00017 0.01492 D89 3.13994 -0.00000 -0.00002 0.00001 -0.00001 3.13993 D90 0.00090 -0.00000 0.00001 -0.00008 -0.00007 0.00083 D91 0.00740 -0.00000 -0.00001 -0.00011 -0.00012 0.00729 D92 -3.13163 -0.00000 0.00002 -0.00020 -0.00018 -3.13181 D93 3.14013 0.00000 0.00008 -0.00005 0.00003 3.14016 D94 0.00111 0.00000 -0.00004 0.00005 0.00001 0.00112 D95 -0.00402 0.00000 0.00005 0.00004 0.00009 -0.00393 D96 3.14015 0.00000 -0.00007 0.00014 0.00006 3.14021 D97 0.00040 -0.00000 -0.00003 0.00006 0.00004 0.00044 D98 -3.13374 -0.00000 -0.00006 0.00009 0.00003 -3.13371 D99 3.13940 0.00000 0.00009 -0.00003 0.00006 3.13946 D100 0.00526 0.00000 0.00006 0.00000 0.00006 0.00532 D101 3.13396 0.00000 0.00033 -0.00025 0.00008 3.13404 D102 -0.01448 0.00001 -0.00017 0.00024 0.00007 -0.01441 D103 -0.00367 -0.00000 -0.00025 0.00029 0.00004 -0.00363 D104 3.13107 0.00001 -0.00075 0.00079 0.00004 3.13111 D105 0.03095 0.00000 -0.00077 0.00060 -0.00017 0.03078 D106 -3.13424 -0.00000 -0.00019 0.00004 -0.00015 -3.13439 D107 -3.11469 0.00000 -0.00018 0.00004 -0.00014 -3.11482 D108 0.00332 -0.00000 0.00039 -0.00051 -0.00012 0.00320 D109 -3.14021 0.00000 0.00011 -0.00009 0.00002 -3.14019 D110 -0.00062 0.00000 -0.00001 0.00009 0.00007 -0.00054 D111 0.00830 -0.00001 0.00061 -0.00059 0.00003 0.00832 D112 -3.13530 -0.00001 0.00049 -0.00041 0.00008 -3.13522 D113 -3.13821 -0.00000 0.00003 -0.00010 -0.00006 -3.13828 D114 -0.00372 0.00000 -0.00020 0.00020 0.00001 -0.00371 D115 0.00538 -0.00000 0.00015 -0.00027 -0.00012 0.00527 D116 3.13988 0.00000 -0.00007 0.00003 -0.00005 3.13983 D117 -0.00566 -0.00000 -0.00002 0.00007 0.00004 -0.00562 D118 3.13136 0.00000 -0.00014 0.00022 0.00008 3.13144 D119 -3.14005 -0.00000 0.00021 -0.00024 -0.00003 -3.14008 D120 -0.00303 -0.00000 0.00009 -0.00008 0.00001 -0.00302 D121 3.11966 0.00000 0.00031 -0.00022 0.00010 3.11975 D122 0.00141 0.00000 -0.00026 0.00033 0.00007 0.00149 D123 -0.01747 -0.00000 0.00042 -0.00036 0.00006 -0.01741 D124 -3.13572 -0.00000 -0.00015 0.00018 0.00004 -3.13568 Item Value Threshold Converged? Maximum Force 0.000181 0.000002 NO RMS Force 0.000032 0.000001 NO Maximum Displacement 0.014790 0.000006 NO RMS Displacement 0.002702 0.000004 NO Predicted change in Energy=-9.997799D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902528 8.081035 6.688678 2 9 0 -1.728974 11.014705 3.034385 3 9 0 2.308771 9.221536 -0.088791 4 8 0 1.183150 8.322048 4.465201 5 7 0 1.082105 11.275919 4.992795 6 7 0 2.352995 11.064493 5.390139 7 7 0 2.190357 12.999160 4.231901 8 7 0 -0.472759 7.322839 6.508165 9 7 0 3.561741 4.016257 12.048219 10 6 0 2.973567 12.124618 4.910983 11 6 0 1.007427 12.426706 4.301308 12 6 0 0.043618 10.308356 5.234492 13 6 0 0.063849 9.132913 4.228214 14 6 0 -1.251457 8.307155 4.385843 15 6 0 -1.243229 7.077627 3.476879 16 6 0 -1.419692 7.881849 5.813602 17 6 0 -2.170931 7.360837 8.060205 18 6 0 -0.873637 7.024484 7.790290 19 6 0 2.813422 4.528055 11.326424 20 6 0 0.072372 6.388961 8.712582 21 6 0 -0.183384 6.328285 10.085727 22 6 0 0.709125 5.717754 10.945021 23 6 0 1.887225 5.158302 10.441131 24 6 0 2.156661 5.220174 9.071774 25 6 0 1.254855 5.830328 8.219944 26 6 0 0.180767 9.637229 2.802342 27 6 0 1.215277 9.198446 1.982825 28 6 0 1.303140 9.660470 0.682635 29 6 0 0.393909 10.554274 0.148424 30 6 0 -0.639394 11.003552 0.958549 31 6 0 -0.723799 10.539399 2.255486 32 1 0 4.029086 12.275505 5.063640 33 1 0 0.082905 12.794834 3.888372 34 1 0 1.035715 7.888456 5.320788 35 1 0 -2.084289 8.956524 4.115384 36 1 0 -2.729832 7.207838 8.966927 37 1 0 -1.079814 6.776635 10.490752 38 1 0 0.506959 5.676864 12.005415 39 1 0 3.068086 4.788469 8.684427 40 1 0 1.455993 5.873769 7.159904 41 1 0 1.945362 8.505719 2.369351 42 1 0 0.500186 10.891149 -0.871763 43 1 0 -1.374505 11.708946 0.600406 44 1 0 -0.910892 10.826835 5.194846 45 1 0 0.186367 9.910168 6.236476 46 1 0 -0.382699 6.453755 3.709790 47 1 0 -2.150402 6.492541 3.617678 48 1 0 -1.182133 7.377238 2.432189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.830891 0.000000 3 F 8.625107 5.410459 0.000000 4 O 4.657758 4.216410 4.776499 0.000000 5 N 5.381505 3.435952 5.616735 3.002319 0.000000 6 N 6.181242 4.713229 5.780755 3.121707 1.348238 7 N 7.494077 4.553379 5.740457 4.790018 2.185576 8 N 2.551710 5.222557 7.406875 2.813211 4.510076 9 N 9.329195 12.578519 13.265439 9.038788 10.422586 10 C 7.351140 5.183379 5.819586 4.226566 2.074756 11 C 6.314439 3.329674 5.589238 4.111686 1.344635 12 C 3.969307 2.912299 5.886377 2.415732 1.439809 13 C 3.994962 2.860172 4.866628 1.402320 2.492770 14 C 2.842572 3.063542 5.790826 2.435946 3.824586 15 C 3.751767 3.991533 5.470562 2.900462 5.032974 16 C 1.733273 4.199343 7.108758 2.964245 4.295628 17 C 1.713186 6.229362 9.483463 5.009774 5.942988 18 C 2.538947 6.266745 8.776940 4.119497 5.452118 19 C 8.173398 11.465945 12.352756 8.008030 9.415199 20 C 3.976095 7.542167 9.512577 4.796967 6.224044 21 C 4.691036 8.606556 10.867500 6.118236 7.212384 22 C 6.061814 9.827521 11.686760 6.999650 8.152380 23 C 6.750186 10.111095 11.294549 6.798290 8.231514 24 C 6.281645 9.226311 9.997499 5.638249 7.380026 25 C 4.969336 7.916504 9.035824 4.506873 6.332361 26 C 5.199236 2.366093 3.613842 2.345117 2.880242 27 C 6.352164 3.615687 2.342617 2.632736 3.659719 28 C 7.500321 4.069201 1.341288 4.014173 4.608255 29 C 7.730352 3.612119 2.345028 4.923444 4.945939 30 C 6.818890 2.344441 3.600580 4.775850 4.394643 31 C 5.517572 1.357562 4.053255 3.665507 3.361043 32 H 8.263269 6.233999 6.231674 4.907882 3.112699 33 H 6.242951 2.679750 5.791439 4.642100 2.127265 34 H 4.173484 4.758632 5.715009 0.970447 3.403621 35 H 2.838634 2.351790 6.086402 3.346803 4.021876 36 H 2.445959 7.119621 10.556918 6.067819 6.846449 37 H 4.413560 8.601166 11.374831 6.619409 7.425966 38 H 6.758131 10.675736 12.731106 8.019293 8.992055 39 H 7.104382 9.679916 9.858904 5.817304 7.723941 40 H 4.908237 7.320734 8.029841 3.651018 5.832613 41 H 6.506841 4.498669 2.585908 2.237698 3.911736 42 H 8.754169 4.499157 2.582951 5.962375 5.905905 43 H 7.250080 2.555753 4.497635 5.740151 5.051290 44 H 3.706422 2.317789 6.392186 3.345349 2.052934 45 H 3.618216 3.891262 6.707296 2.579364 2.052891 46 H 4.227452 4.803217 5.416072 2.552067 5.200482 47 H 3.538368 4.579062 6.408553 3.895890 5.934707 48 H 4.644652 3.727310 4.684355 3.258891 5.184900 6 7 8 9 10 6 N 0.000000 7 N 2.260731 0.000000 8 N 4.820253 6.670396 0.000000 9 N 9.770809 11.986161 7.609394 0.000000 10 C 1.318547 1.356242 6.122519 10.818115 0.000000 11 C 2.202665 1.315996 5.754183 11.716433 2.080545 12 C 2.434993 3.585262 3.286670 9.919404 3.462379 13 C 3.212672 4.412472 2.960151 9.978371 4.228821 14 C 4.647967 5.821056 2.465664 10.014524 5.718358 15 C 5.699868 6.886518 3.137268 10.292113 6.731281 16 C 4.953959 6.459187 1.300613 8.867240 6.173859 17 C 6.427458 8.091194 2.300882 7.742997 7.686161 18 C 5.700311 7.599140 1.376067 6.844850 7.007336 19 C 8.841747 11.067072 6.467258 1.158839 9.944411 20 C 6.172557 8.261785 2.455351 5.378838 7.467721 21 C 7.135364 9.187083 3.724490 4.819005 8.387001 22 C 7.883313 10.013935 4.864035 3.499937 9.087641 23 C 7.785406 10.006272 5.071782 2.586697 8.960594 24 C 6.910068 9.161775 4.231683 3.504695 8.102522 25 C 6.050636 8.256622 2.853495 4.823719 7.315825 26 C 3.667745 4.169493 4.417762 11.336338 4.293390 27 C 4.048002 4.522670 5.181320 11.561710 4.497574 28 C 5.023353 4.952907 6.523430 12.889334 5.171197 29 C 5.619068 5.087187 7.186069 13.942236 5.639378 30 C 5.347626 4.764953 6.661355 13.764178 5.471015 31 C 4.423623 4.295224 5.338029 12.522573 4.820280 32 H 2.093426 2.143919 6.847055 10.826723 1.077122 33 H 3.225321 2.145022 6.092193 12.479937 3.138606 34 H 3.439077 5.351464 2.001320 8.162908 4.676354 35 H 5.075236 5.884648 3.315322 10.918506 6.020939 36 H 7.314528 8.953666 3.339628 7.698340 8.553021 37 H 7.495742 9.412069 4.065446 5.620447 8.727236 38 H 8.729047 10.810984 5.821412 3.477232 9.898922 39 H 7.124055 9.381409 4.867929 3.486417 8.250267 40 H 5.557004 7.738455 2.498931 5.637388 6.814234 41 H 3.979781 4.870331 4.937236 10.791128 4.540213 42 H 6.532562 5.774753 8.254865 14.952030 6.409306 43 H 6.103370 5.249824 7.413009 14.649110 6.136741 44 H 3.278350 3.906918 3.767593 10.646932 4.105343 45 H 2.596734 4.192394 2.683754 8.939110 3.798579 46 H 5.618407 7.052343 2.931607 9.540933 6.698214 47 H 6.657698 7.845734 3.443660 10.480199 7.723211 48 H 5.902750 6.798431 4.137602 11.236929 6.778782 11 12 13 14 15 11 C 0.000000 12 C 2.507422 0.000000 13 C 3.427062 1.547472 0.000000 14 C 4.698978 2.530262 1.561010 0.000000 15 C 5.861551 3.896510 2.548953 1.529060 0.000000 16 C 5.369698 2.892158 2.505895 1.499227 2.477536 17 C 7.063589 4.645078 4.776887 3.904086 4.684839 18 C 6.700402 4.261135 4.244141 3.657629 4.329542 19 C 10.723924 8.842812 8.896597 8.886873 9.196308 20 C 7.535783 5.240190 5.257271 4.914536 5.442210 21 C 8.489303 6.279090 6.499039 6.127429 6.735106 22 C 9.446583 7.357083 7.562749 7.319269 7.837990 23 C 9.555164 7.551890 7.597537 7.512198 7.873014 24 C 8.718497 6.714110 6.568825 6.565263 6.805309 25 C 7.676532 5.516589 5.315964 5.207361 5.503894 26 C 3.272834 2.526771 1.516943 2.515519 3.005716 27 C 3.979978 3.630154 2.524253 3.557200 3.574119 28 C 4.564461 4.767133 3.792795 4.697998 4.578523 29 C 4.596613 5.104044 4.332885 5.070749 5.083887 30 C 3.988913 4.385600 3.832043 4.403580 4.703136 31 C 3.277874 3.084928 2.547596 3.130456 3.707489 32 H 3.120006 4.447788 5.128053 6.640131 7.571859 33 H 1.077393 2.827748 3.677706 4.708212 5.883402 34 H 4.651435 2.616795 1.920134 2.506110 3.041550 35 H 4.651391 2.758231 2.158319 1.090155 2.155302 36 H 7.935470 5.588945 5.828033 4.937653 5.689251 37 H 8.636498 6.431440 6.788180 6.296179 7.022230 38 H 10.254955 8.216496 8.522058 8.250354 8.818232 39 H 9.044374 7.177646 6.910677 7.036862 7.137663 40 H 7.163362 5.036623 4.599444 4.576797 4.722261 41 H 4.470606 3.882675 2.718242 3.784880 3.665130 42 H 5.419953 6.150971 5.412167 6.114548 6.040955 43 H 4.459311 5.044550 4.676089 5.090860 5.453481 44 H 2.652912 1.086961 2.180337 2.668194 4.137442 45 H 3.279020 1.087614 2.156908 2.839336 4.205046 46 H 6.161045 4.167062 2.765150 2.155662 1.088106 47 H 6.756741 4.689163 3.499604 2.165873 1.088629 48 H 5.812478 4.236369 2.803672 2.164790 1.088521 16 17 18 19 20 16 C 0.000000 17 C 2.425498 0.000000 18 C 2.222734 1.367099 0.000000 19 C 7.717409 6.598228 5.686018 0.000000 20 C 3.585953 2.530326 1.466099 4.220011 0.000000 21 C 4.710953 3.019808 2.496031 3.709582 1.398078 22 C 5.962100 4.395066 3.763642 2.447226 2.416559 23 C 6.306143 5.195055 4.258163 1.427864 2.792149 24 C 5.521821 4.932926 3.752391 2.448226 2.416473 25 C 4.141550 3.755527 2.478122 3.711504 1.397508 26 C 3.835428 6.193348 5.728684 10.280783 6.744918 27 C 4.832323 7.195676 6.543418 10.567377 7.381671 28 C 6.074877 8.472664 7.887049 11.912720 8.757717 29 C 6.521138 8.909137 8.512591 12.927375 9.528799 30 C 5.824554 8.127023 7.909522 12.702237 9.051303 31 C 4.495222 6.774378 6.558287 11.442469 7.717130 32 H 7.039591 8.460117 7.684044 10.036099 7.976325 33 H 5.486504 7.211955 7.031136 11.450763 8.019247 34 H 2.504383 4.250336 3.238905 7.107756 3.831550 35 H 2.116733 4.256212 4.324742 9.777423 5.690149 36 H 3.480549 1.076069 2.205347 6.593643 2.930461 37 H 4.817962 2.727524 2.719639 4.572936 2.154000 38 H 6.849270 5.056831 4.635667 2.664688 3.396866 39 H 6.160422 5.869755 4.619136 2.666987 3.396567 40 H 3.756925 4.022001 2.673706 4.584043 2.142577 41 H 4.855478 7.116210 6.287081 9.838928 6.944446 42 H 7.578649 9.968853 9.584866 13.951193 10.597754 43 H 6.467312 8.671157 8.595900 13.570239 9.808318 44 H 3.051996 4.670238 4.603867 9.546800 5.747696 45 H 2.621512 3.921980 3.444578 7.859779 4.306158 46 H 2.746057 4.790269 4.149365 8.481546 5.023864 47 H 2.699295 4.526633 4.395882 9.376754 5.559631 48 H 3.427101 5.714242 5.378555 10.158234 6.480263 21 22 23 24 25 21 C 0.000000 22 C 1.381197 0.000000 23 C 2.404703 1.398146 0.000000 24 C 2.780615 2.419090 1.396983 0.000000 25 C 2.407829 2.781463 2.405240 1.382445 0.000000 26 C 8.008084 9.052329 9.017976 7.919616 6.707949 27 C 8.709253 9.627687 9.397724 8.183279 7.088543 28 C 10.086196 11.009743 10.762849 9.530078 8.454783 29 C 10.813983 11.834601 11.716925 10.544482 9.391823 30 C 10.265059 11.379270 11.422352 10.348420 9.114729 31 C 8.907199 10.040395 10.137970 9.113341 7.852718 32 H 8.850745 9.413654 9.173852 8.327593 7.694084 33 H 8.960713 10.013666 10.223055 9.409761 8.284947 34 H 5.159939 6.037433 5.864872 4.737736 3.562165 35 H 6.794562 8.058333 8.379409 7.517431 6.145763 36 H 2.917143 4.237880 5.262233 5.276326 4.281735 37 H 1.081041 2.127884 3.380057 3.861456 3.391570 38 H 2.141524 1.080268 2.149657 3.396517 3.861695 39 H 3.860924 3.396844 2.148771 1.080325 2.142199 40 H 3.384462 3.861251 3.385898 2.138544 1.079828 41 H 8.295495 9.101821 8.738548 7.467391 6.470237 42 H 11.889221 12.901320 12.758174 11.566236 10.432669 43 H 10.970032 12.134536 12.263348 11.239990 9.976425 44 H 6.684829 7.860768 8.214940 7.474965 6.229508 45 H 5.270990 6.326137 6.569039 5.823832 4.660570 46 H 6.380285 7.354069 7.220921 6.059781 4.838567 47 H 6.762529 7.903615 8.040033 7.065187 5.763259 48 H 7.789380 8.876883 8.859334 7.738512 6.467608 26 27 28 29 30 26 C 0.000000 27 C 1.390809 0.000000 28 C 2.398629 1.382636 0.000000 29 C 2.815969 2.424446 1.382377 0.000000 30 C 2.437022 2.783406 2.377695 1.387757 0.000000 31 C 1.389677 2.373292 2.711985 2.385206 1.380076 32 H 5.184933 5.184325 5.784669 6.351102 6.345419 33 H 3.340585 4.224616 4.646500 4.370817 3.509170 34 H 3.183035 3.590309 4.972325 5.854217 5.615954 35 H 2.705164 3.936175 4.873806 4.942777 4.030341 36 H 7.237101 8.264629 9.534662 9.935914 9.105575 37 H 8.299621 9.138788 10.497340 11.108833 10.436652 38 H 10.024343 10.646857 12.029480 12.821472 12.317507 39 H 8.151442 8.233606 9.533106 10.642325 10.585927 40 H 5.897303 6.157400 7.504498 8.496823 8.316377 41 H 2.140466 1.078099 2.142641 3.396483 3.861411 42 H 3.895304 3.394889 2.139032 1.079612 2.159008 43 H 3.399913 3.862728 3.372358 2.159825 1.079924 44 H 2.886340 4.182024 5.159690 5.219499 4.248665 45 H 3.444968 4.433819 5.670510 6.125547 5.452879 46 H 3.357895 3.615144 4.721096 5.486411 5.323145 47 H 3.998523 4.617626 5.529666 5.916665 5.450077 48 H 2.664971 3.044061 3.801404 4.218181 3.951751 31 32 33 34 35 31 C 0.000000 32 H 5.787030 0.000000 33 H 2.898978 4.150097 0.000000 34 H 4.418084 5.317198 5.199251 0.000000 35 H 2.795647 7.020554 4.413716 3.511153 0.000000 36 H 7.756732 9.305905 8.057155 5.285538 5.197317 37 H 9.061166 9.262396 9.008999 5.695624 6.812210 38 H 10.964494 10.204690 10.804246 7.060804 8.928792 39 H 9.422466 8.371937 9.798742 5.005449 8.049584 40 H 7.111463 7.210919 7.777496 2.760062 5.595184 41 H 3.357565 5.080590 4.916572 3.149517 4.414741 42 H 3.376619 7.042626 5.143639 6.902945 5.940868 43 H 2.128509 7.031376 3.756850 6.533553 4.520475 44 H 2.959300 5.149684 2.562719 3.526927 2.457674 45 H 4.131902 4.662280 3.720967 2.376383 3.250284 46 H 4.350153 7.428965 6.360657 2.581778 3.053484 47 H 4.501980 8.586009 6.691774 3.873048 2.514617 48 H 3.200087 7.620654 5.750751 3.677526 2.478139 36 37 38 39 40 36 H 0.000000 37 H 2.287037 0.000000 38 H 4.696074 2.453885 0.000000 39 H 6.288800 4.941729 4.286908 0.000000 40 H 4.750390 4.282527 4.941499 2.469998 0.000000 41 H 8.189624 8.837340 10.145204 7.413410 5.487809 42 H 10.990888 12.187386 13.892823 11.625730 9.518159 43 H 9.596644 11.055926 13.038411 11.531740 9.224318 44 H 5.534824 6.669279 8.655424 8.029403 5.830649 45 H 4.823087 5.433333 7.162702 6.366205 4.330957 46 H 5.806476 6.824344 8.379287 6.279180 3.952273 47 H 5.427877 6.961754 8.836347 7.470503 5.092772 48 H 6.717654 8.081561 9.868686 7.991031 5.618845 41 42 43 44 45 41 H 0.000000 42 H 4.275936 0.000000 43 H 4.940784 2.520027 0.000000 44 H 4.639956 6.228886 4.701270 0.000000 45 H 4.474505 7.182469 6.118596 1.768969 0.000000 46 H 3.380414 6.438989 6.186193 4.648463 4.319117 47 H 4.731436 6.821177 6.075923 4.775977 4.898854 48 H 3.325454 5.108216 4.707030 4.427818 4.770863 46 47 48 46 H 0.000000 47 H 1.770526 0.000000 48 H 1.767535 1.767942 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392871 0.0703589 0.0656438 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.6257214871 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.5859023801 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65150.chk" B after Tr= -0.003525 0.000154 0.000627 Rot= 1.000000 0.000017 -0.000028 0.000093 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 2269 2056. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2797 1515. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54787775 A.U. after 8 cycles NFock= 8 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 -0.000031831 -0.000018107 0.000007800 2 9 0.000030950 -0.000019062 -0.000033152 3 9 0.000043761 -0.000016354 -0.000022200 4 8 0.000006305 -0.000016778 -0.000005032 5 7 0.000082910 0.000081069 -0.000048982 6 7 0.000002486 -0.000045983 0.000036258 7 7 0.000004420 0.000085447 -0.000039894 8 7 0.000026900 -0.000021593 -0.000029093 9 7 0.000090013 -0.000053185 -0.000033171 10 6 -0.000082023 -0.000057322 0.000020114 11 6 0.000020382 -0.000022705 -0.000011536 12 6 -0.000039548 -0.000031121 0.000031201 13 6 0.000021155 0.000034165 -0.000010508 14 6 -0.000093266 -0.000019339 -0.000013556 15 6 0.000033193 0.000009536 -0.000005707 16 6 0.000041224 0.000028810 0.000011358 17 6 0.000009066 0.000035920 -0.000008209 18 6 -0.000014937 -0.000009074 -0.000006807 19 6 -0.000177630 0.000094623 0.000092458 20 6 -0.000012379 0.000002571 -0.000009002 21 6 -0.000024243 0.000010128 0.000016640 22 6 0.000002979 -0.000014246 0.000079148 23 6 0.000062496 -0.000031415 -0.000092350 24 6 0.000034726 -0.000018332 -0.000014779 25 6 0.000025535 0.000000565 -0.000022489 26 6 -0.000006016 0.000017187 0.000039175 27 6 0.000005821 0.000020359 -0.000023099 28 6 -0.000016042 -0.000003755 0.000042968 29 6 -0.000029314 0.000017222 0.000006073 30 6 0.000001632 0.000018005 -0.000027288 31 6 -0.000010365 -0.000000155 0.000039771 32 1 -0.000009709 -0.000004161 -0.000001720 33 1 -0.000007544 -0.000014455 0.000011980 34 1 -0.000001887 -0.000010113 0.000020556 35 1 0.000005867 -0.000019704 0.000008694 36 1 -0.000004610 0.000010172 -0.000003261 37 1 0.000011245 -0.000018737 0.000003363 38 1 -0.000012826 0.000003948 -0.000008563 39 1 -0.000009761 0.000003180 -0.000012228 40 1 0.000001108 -0.000003941 0.000008675 41 1 0.000003093 -0.000016828 -0.000012438 42 1 -0.000004841 0.000003988 -0.000004947 43 1 0.000007269 -0.000002483 -0.000003834 44 1 0.000037509 -0.000017691 0.000028407 45 1 -0.000011864 0.000019527 0.000001212 46 1 -0.000007709 -0.000011861 -0.000000060 47 1 0.000002780 0.000016657 -0.000003180 48 1 -0.000006479 0.000005420 0.000001236 ------------------------------------------------------------------- Cartesian Forces: Max 0.000177630 RMS 0.000034332 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000199866 RMS 0.000021361 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= -6.13D-07 DEPred=-1.00D-06 R= 6.13D-01 Trust test= 6.13D-01 RLast= 1.23D-02 DXMaxT set to 2.52D-01 ITU= 0 0 1 0 1 1 -1 0 0 Eigenvalues --- 0.00137 0.00384 0.00488 0.00763 0.01071 Eigenvalues --- 0.01104 0.01293 0.01382 0.01688 0.01749 Eigenvalues --- 0.01764 0.01836 0.01848 0.01928 0.02118 Eigenvalues --- 0.02121 0.02129 0.02185 0.02193 0.02224 Eigenvalues --- 0.02227 0.02229 0.02253 0.02255 0.02262 Eigenvalues --- 0.02274 0.02281 0.02296 0.02299 0.02315 Eigenvalues --- 0.02320 0.02335 0.02397 0.02496 0.02551 Eigenvalues --- 0.02611 0.03481 0.04545 0.04959 0.05201 Eigenvalues --- 0.05402 0.05589 0.05647 0.05719 0.05946 Eigenvalues --- 0.06862 0.07239 0.08218 0.09719 0.12788 Eigenvalues --- 0.15723 0.15864 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16004 Eigenvalues --- 0.16008 0.16046 0.16151 0.16270 0.17564 Eigenvalues --- 0.18864 0.19636 0.21583 0.22033 0.22399 Eigenvalues --- 0.22817 0.23133 0.23382 0.23529 0.23789 Eigenvalues --- 0.24386 0.24578 0.24663 0.24940 0.24997 Eigenvalues --- 0.25000 0.25252 0.25432 0.26266 0.26754 Eigenvalues --- 0.27480 0.29504 0.29847 0.30220 0.31098 Eigenvalues --- 0.31315 0.33602 0.34762 0.34972 0.34989 Eigenvalues --- 0.35068 0.35118 0.35381 0.35674 0.35889 Eigenvalues --- 0.35945 0.35952 0.35997 0.36020 0.36049 Eigenvalues --- 0.36225 0.36292 0.36454 0.36494 0.38016 Eigenvalues --- 0.38405 0.39439 0.41522 0.42231 0.42911 Eigenvalues --- 0.43557 0.44323 0.44699 0.46105 0.46944 Eigenvalues --- 0.47312 0.47492 0.47718 0.47931 0.48079 Eigenvalues --- 0.48719 0.48854 0.49408 0.50092 0.52932 Eigenvalues --- 0.53371 0.53846 0.54481 0.56612 0.60187 Eigenvalues --- 0.64397 0.67627 1.29195 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-1.36125504D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.77011 0.47037 0.27405 -0.24387 -0.17971 RFO-DIIS coefs: -0.03729 -0.01388 0.02181 -0.06159 Iteration 1 RMS(Cart)= 0.00187071 RMS(Int)= 0.00000093 Iteration 2 RMS(Cart)= 0.00000149 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 3.27541 0.00001 -0.00010 0.00006 -0.00004 3.27537 R2 3.23745 -0.00002 0.00003 -0.00006 -0.00003 3.23743 R3 2.56542 -0.00005 0.00007 -0.00008 -0.00001 2.56541 R4 2.53467 0.00005 -0.00006 0.00008 0.00001 2.53468 R5 2.65000 0.00002 -0.00004 0.00003 -0.00001 2.64999 R6 1.83388 0.00002 -0.00002 0.00004 0.00002 1.83390 R7 2.54780 -0.00005 0.00012 -0.00016 -0.00004 2.54776 R8 2.54099 -0.00001 -0.00002 0.00003 0.00001 2.54100 R9 2.72084 0.00003 -0.00007 0.00006 -0.00001 2.72084 R10 2.49169 -0.00002 0.00005 -0.00005 0.00000 2.49169 R11 2.56293 0.00005 -0.00008 0.00010 0.00001 2.56294 R12 2.48687 -0.00001 0.00010 -0.00012 -0.00002 2.48686 R13 2.45780 0.00001 -0.00001 0.00003 0.00002 2.45782 R14 2.60039 0.00002 -0.00003 0.00004 0.00001 2.60040 R15 2.18989 0.00006 -0.00003 0.00005 0.00001 2.18990 R16 2.03547 -0.00001 0.00005 -0.00006 -0.00001 2.03546 R17 2.03598 -0.00000 0.00003 -0.00003 -0.00001 2.03597 R18 2.92430 0.00001 -0.00013 0.00017 0.00004 2.92434 R19 2.05406 -0.00004 0.00004 -0.00009 -0.00005 2.05401 R20 2.05529 -0.00001 0.00005 -0.00004 0.00001 2.05530 R21 2.94988 0.00003 -0.00012 0.00018 0.00006 2.94994 R22 2.86661 0.00001 0.00007 -0.00004 0.00003 2.86664 R23 2.88950 -0.00001 -0.00000 -0.00001 -0.00002 2.88949 R24 2.83313 -0.00002 -0.00004 0.00002 -0.00001 2.83312 R25 2.06009 -0.00002 0.00006 -0.00008 -0.00002 2.06007 R26 2.05622 0.00000 -0.00000 0.00001 0.00001 2.05623 R27 2.05721 -0.00001 0.00002 -0.00004 -0.00002 2.05719 R28 2.05701 -0.00000 -0.00000 0.00001 0.00001 2.05701 R29 2.58344 0.00001 0.00002 0.00000 0.00002 2.58346 R30 2.03348 -0.00000 -0.00000 0.00000 0.00000 2.03348 R31 2.77052 0.00002 -0.00002 0.00004 0.00002 2.77054 R32 2.69827 -0.00004 0.00005 -0.00010 -0.00004 2.69823 R33 2.64198 0.00004 -0.00004 0.00009 0.00005 2.64203 R34 2.64091 0.00004 -0.00006 0.00011 0.00005 2.64096 R35 2.61008 0.00001 -0.00002 0.00000 -0.00002 2.61006 R36 2.04287 -0.00002 0.00002 -0.00004 -0.00002 2.04285 R37 2.64211 0.00002 -0.00003 0.00008 0.00004 2.64215 R38 2.04141 -0.00001 0.00001 -0.00001 0.00000 2.04141 R39 2.63992 0.00003 -0.00004 0.00006 0.00002 2.63994 R40 2.61244 0.00001 -0.00000 -0.00001 -0.00001 2.61243 R41 2.04152 -0.00000 0.00001 -0.00000 0.00000 2.04152 R42 2.04058 -0.00001 0.00001 -0.00002 -0.00001 2.04057 R43 2.62825 0.00003 -0.00002 0.00003 0.00001 2.62826 R44 2.62611 -0.00000 0.00003 -0.00002 0.00001 2.62612 R45 2.61280 -0.00001 0.00002 -0.00001 0.00001 2.61281 R46 2.03731 0.00001 -0.00003 0.00003 0.00001 2.03732 R47 2.61231 0.00003 -0.00005 0.00006 0.00001 2.61233 R48 2.62248 -0.00002 0.00003 -0.00004 -0.00001 2.62247 R49 2.04017 0.00001 -0.00001 0.00002 0.00001 2.04018 R50 2.60797 0.00002 -0.00004 0.00004 0.00001 2.60797 R51 2.04076 -0.00001 0.00001 -0.00001 -0.00000 2.04076 A1 1.56133 -0.00001 0.00002 -0.00002 0.00000 1.56133 A2 1.86093 0.00000 0.00010 -0.00010 0.00001 1.86094 A3 1.91571 0.00005 -0.00027 0.00033 0.00006 1.91578 A4 2.12355 -0.00003 0.00041 -0.00033 0.00008 2.12363 A5 2.24132 -0.00003 -0.00013 0.00000 -0.00013 2.24119 A6 1.78285 -0.00006 0.00046 -0.00055 -0.00009 1.78276 A7 1.78461 -0.00007 0.00037 -0.00043 -0.00006 1.78455 A8 1.95914 -0.00003 0.00004 -0.00007 -0.00003 1.95911 A9 2.01375 0.00007 -0.00051 0.00060 0.00009 2.01384 A10 2.12038 -0.00004 0.00026 -0.00033 -0.00007 2.12032 A11 2.14902 -0.00003 0.00025 -0.00027 -0.00002 2.14900 A12 1.92782 0.00001 -0.00005 0.00005 -0.00000 1.92782 A13 2.13789 -0.00003 0.00005 -0.00007 -0.00002 2.13787 A14 2.21742 0.00002 0.00001 0.00001 0.00002 2.21744 A15 1.97345 -0.00005 -0.00001 -0.00003 -0.00004 1.97341 A16 1.88253 0.00000 -0.00013 -0.00001 -0.00014 1.88238 A17 1.88180 0.00002 0.00030 -0.00009 0.00021 1.88201 A18 1.92846 0.00002 -0.00025 0.00022 -0.00004 1.92842 A19 1.89575 0.00003 0.00002 0.00007 0.00009 1.89584 A20 1.90022 -0.00002 0.00010 -0.00017 -0.00007 1.90015 A21 1.91746 0.00001 -0.00006 0.00010 0.00003 1.91749 A22 1.92794 -0.00001 -0.00003 -0.00000 -0.00003 1.92791 A23 1.86457 0.00001 0.00030 -0.00030 -0.00000 1.86457 A24 1.90195 0.00001 -0.00014 0.00011 -0.00002 1.90193 A25 1.93875 -0.00002 -0.00011 0.00007 -0.00003 1.93872 A26 1.91317 0.00001 0.00004 0.00001 0.00005 1.91322 A27 1.93992 -0.00000 0.00002 -0.00006 -0.00004 1.93988 A28 1.91855 -0.00003 -0.00005 -0.00010 -0.00015 1.91839 A29 1.87922 0.00002 -0.00004 0.00011 0.00006 1.87928 A30 1.91624 0.00003 -0.00012 0.00021 0.00008 1.91632 A31 1.91305 -0.00001 0.00007 -0.00007 0.00001 1.91306 A32 1.89602 0.00000 0.00013 -0.00009 0.00004 1.89606 A33 1.91564 0.00002 -0.00009 0.00013 0.00004 1.91568 A34 1.92922 -0.00002 0.00007 -0.00013 -0.00005 1.92917 A35 1.92783 -0.00001 0.00003 -0.00002 0.00001 1.92784 A36 1.89990 -0.00000 -0.00002 0.00000 -0.00001 1.89989 A37 1.89532 0.00000 -0.00006 0.00008 0.00002 1.89534 A38 1.89529 0.00000 0.00007 -0.00007 -0.00000 1.89529 A39 1.98520 0.00002 -0.00001 0.00003 0.00003 1.98523 A40 2.14623 -0.00002 0.00025 -0.00013 0.00011 2.14635 A41 2.15172 -0.00000 -0.00024 0.00010 -0.00014 2.15159 A42 1.92901 0.00002 -0.00002 0.00003 0.00001 1.92902 A43 2.10895 -0.00002 -0.00006 -0.00004 -0.00009 2.10886 A44 2.24497 0.00000 0.00007 0.00002 0.00009 2.24506 A45 1.99003 0.00000 -0.00002 0.00002 -0.00000 1.99003 A46 2.08534 0.00001 -0.00006 0.00002 -0.00004 2.08531 A47 2.20776 -0.00001 0.00008 -0.00004 0.00004 2.20780 A48 2.11605 -0.00000 0.00005 -0.00003 0.00002 2.11607 A49 2.09150 0.00000 -0.00000 -0.00001 -0.00001 2.09149 A50 2.07563 0.00000 -0.00005 0.00004 -0.00001 2.07562 A51 2.10833 0.00000 0.00003 -0.00002 0.00001 2.10834 A52 2.09633 0.00001 0.00001 0.00007 0.00008 2.09641 A53 2.07838 -0.00001 -0.00004 -0.00005 -0.00009 2.07830 A54 2.09110 -0.00002 0.00006 -0.00008 -0.00002 2.09107 A55 2.10191 -0.00000 0.00003 -0.00006 -0.00003 2.10188 A56 2.09014 0.00002 -0.00009 0.00015 0.00005 2.09020 A57 2.09409 -0.00006 0.00004 -0.00009 -0.00006 2.09403 A58 2.09693 0.00003 0.00009 -0.00007 0.00002 2.09695 A59 2.09216 0.00003 -0.00012 0.00016 0.00004 2.09220 A60 2.09177 -0.00002 0.00009 -0.00011 -0.00003 2.09174 A61 2.09033 0.00002 -0.00009 0.00015 0.00006 2.09039 A62 2.10108 -0.00001 0.00000 -0.00003 -0.00003 2.10105 A63 2.10735 -0.00000 0.00000 0.00001 0.00001 2.10736 A64 2.08011 0.00001 -0.00002 0.00005 0.00003 2.08014 A65 2.09570 -0.00000 0.00002 -0.00006 -0.00004 2.09566 A66 2.10169 0.00001 0.00001 -0.00003 -0.00002 2.10167 A67 2.13595 0.00001 -0.00003 0.00008 0.00005 2.13600 A68 2.04553 -0.00002 0.00003 -0.00005 -0.00003 2.04551 A69 2.08972 0.00001 -0.00001 0.00003 0.00002 2.08974 A70 2.08883 0.00001 -0.00005 0.00003 -0.00001 2.08881 A71 2.10462 -0.00002 0.00006 -0.00007 -0.00001 2.10461 A72 2.07046 -0.00001 0.00003 -0.00003 -0.00000 2.07046 A73 2.07426 0.00001 -0.00003 0.00004 0.00002 2.07428 A74 2.13846 -0.00000 0.00000 -0.00002 -0.00002 2.13844 A75 2.06402 -0.00000 0.00001 0.00000 0.00001 2.06403 A76 2.09691 0.00001 -0.00003 0.00003 0.00001 2.09692 A77 2.12223 -0.00001 0.00002 -0.00003 -0.00001 2.12222 A78 2.07745 -0.00000 0.00001 -0.00002 -0.00000 2.07745 A79 2.12317 -0.00001 0.00001 -0.00003 -0.00002 2.12316 A80 2.08255 0.00001 -0.00002 0.00004 0.00002 2.08257 A81 2.07542 -0.00000 0.00002 -0.00001 0.00001 2.07543 A82 2.05637 -0.00001 0.00001 -0.00004 -0.00003 2.05634 A83 2.15117 0.00002 -0.00003 0.00005 0.00002 2.15119 A84 3.13770 0.00020 0.00118 0.00123 0.00240 3.14011 A85 3.14312 0.00001 0.00019 0.00001 0.00020 3.14332 D1 -0.00035 0.00001 0.00061 -0.00060 0.00001 -0.00034 D2 3.13424 0.00001 0.00057 -0.00024 0.00033 3.13457 D3 0.00623 -0.00001 -0.00062 0.00056 -0.00006 0.00617 D4 -3.11322 -0.00001 -0.00033 0.00023 -0.00010 -3.11332 D5 1.19219 0.00001 0.00078 0.00002 0.00080 1.19299 D6 -0.90658 -0.00000 0.00101 -0.00018 0.00083 -0.90575 D7 -2.98633 -0.00001 0.00079 -0.00001 0.00078 -2.98555 D8 0.00634 0.00000 -0.00010 0.00017 0.00007 0.00641 D9 3.07666 0.00000 -0.00005 0.00019 0.00014 3.07679 D10 -0.00842 -0.00000 0.00008 -0.00013 -0.00005 -0.00847 D11 -3.13981 0.00000 -0.00032 0.00026 -0.00006 -3.13987 D12 -3.07258 -0.00000 -0.00000 -0.00014 -0.00014 -3.07272 D13 0.07922 0.00000 -0.00040 0.00025 -0.00015 0.07907 D14 -1.38384 -0.00002 0.00087 -0.00013 0.00074 -1.38310 D15 2.76163 -0.00001 0.00130 -0.00038 0.00092 2.76255 D16 0.71218 0.00000 0.00109 -0.00012 0.00097 0.71315 D17 1.67210 -0.00002 0.00093 -0.00009 0.00084 1.67294 D18 -0.46561 -0.00001 0.00135 -0.00034 0.00101 -0.46460 D19 -2.51506 0.00000 0.00114 -0.00008 0.00106 -2.51399 D20 -0.00247 -0.00000 0.00010 -0.00017 -0.00007 -0.00253 D21 3.13088 0.00000 -0.00008 0.00010 0.00001 3.13089 D22 -0.00234 -0.00000 -0.00006 0.00010 0.00004 -0.00230 D23 -3.13554 -0.00000 0.00012 -0.00017 -0.00004 -3.13558 D24 0.00633 0.00000 -0.00001 0.00002 0.00001 0.00633 D25 3.13714 -0.00000 0.00041 -0.00039 0.00002 3.13715 D26 -0.00566 -0.00001 -0.00041 0.00046 0.00005 -0.00561 D27 -3.14023 -0.00001 -0.00038 0.00010 -0.00028 -3.14050 D28 0.01074 -0.00000 -0.00008 -0.00002 -0.00010 0.01063 D29 -3.14126 0.00000 0.00017 -0.00019 -0.00002 -3.14128 D30 1.22671 0.00002 0.00201 -0.00019 0.00182 1.22853 D31 -2.94201 0.00002 0.00185 -0.00006 0.00179 -2.94023 D32 -0.83251 0.00002 0.00174 0.00007 0.00182 -0.83069 D33 -2.94458 0.00000 0.00165 -0.00007 0.00158 -2.94300 D34 -0.83012 -0.00000 0.00149 0.00006 0.00155 -0.82858 D35 1.27938 0.00000 0.00138 0.00019 0.00158 1.28096 D36 -0.86132 0.00001 0.00163 -0.00011 0.00152 -0.85979 D37 1.25314 0.00000 0.00147 0.00002 0.00149 1.25463 D38 -2.92054 0.00001 0.00137 0.00015 0.00152 -2.91902 D39 -0.96864 -0.00001 0.00006 0.00008 0.00014 -0.96850 D40 1.15653 0.00000 -0.00011 0.00023 0.00012 1.15665 D41 -3.06410 -0.00000 -0.00001 0.00013 0.00012 -3.06398 D42 -3.07669 -0.00002 0.00025 -0.00011 0.00013 -3.07655 D43 -0.95151 -0.00000 0.00007 0.00004 0.00011 -0.95140 D44 1.11104 -0.00001 0.00017 -0.00006 0.00011 1.11115 D45 1.08140 -0.00001 0.00044 -0.00028 0.00015 1.08155 D46 -3.07662 0.00001 0.00026 -0.00013 0.00013 -3.07648 D47 -1.01406 0.00000 0.00036 -0.00023 0.00013 -1.01393 D48 0.07390 -0.00000 -0.00012 0.00003 -0.00009 0.07380 D49 -3.07183 -0.00000 0.00008 -0.00024 -0.00016 -3.07199 D50 2.16490 0.00000 -0.00007 0.00000 -0.00007 2.16483 D51 -0.98082 -0.00000 0.00012 -0.00026 -0.00014 -0.98096 D52 -2.01540 0.00001 -0.00028 0.00020 -0.00009 -2.01549 D53 1.12206 0.00000 -0.00009 -0.00007 -0.00015 1.12190 D54 1.01458 -0.00001 -0.00041 0.00060 0.00019 1.01477 D55 3.11044 -0.00001 -0.00044 0.00061 0.00017 3.11061 D56 -1.07474 -0.00002 -0.00029 0.00043 0.00013 -1.07461 D57 -1.11194 0.00002 -0.00028 0.00062 0.00035 -1.11159 D58 0.98393 0.00002 -0.00030 0.00063 0.00033 0.98425 D59 3.08193 0.00001 -0.00016 0.00045 0.00029 3.08222 D60 3.08985 0.00000 -0.00041 0.00065 0.00025 3.09010 D61 -1.09747 0.00001 -0.00043 0.00066 0.00023 -1.09725 D62 1.00053 -0.00001 -0.00029 0.00048 0.00019 1.00072 D63 2.30013 0.00000 -0.00105 -0.00017 -0.00122 2.29890 D64 -0.84913 -0.00000 -0.00109 0.00022 -0.00087 -0.85000 D65 -1.84383 -0.00001 -0.00114 -0.00018 -0.00132 -1.84515 D66 1.29010 -0.00001 -0.00118 0.00022 -0.00096 1.28914 D67 0.24798 0.00000 -0.00104 -0.00020 -0.00124 0.24675 D68 -2.90128 -0.00000 -0.00108 0.00020 -0.00088 -2.90216 D69 -0.01080 0.00001 0.00054 -0.00043 0.00011 -0.01069 D70 -3.14113 0.00001 0.00026 -0.00024 0.00002 -3.14110 D71 3.10645 0.00000 0.00021 -0.00006 0.00015 3.10660 D72 -0.02388 0.00000 -0.00006 0.00012 0.00006 -0.02381 D73 2.89946 0.00001 0.00117 0.00053 0.00171 2.90117 D74 -0.24215 0.00001 0.00123 0.00048 0.00171 -0.24044 D75 -0.25395 0.00002 0.00146 0.00034 0.00180 -0.25215 D76 2.88762 0.00002 0.00152 0.00029 0.00180 2.88942 D77 3.13236 0.00000 0.00013 -0.00002 0.00011 3.13248 D78 -0.02754 0.00000 0.00014 0.00012 0.00026 -0.02728 D79 -0.00921 0.00000 0.00008 0.00003 0.00011 -0.00910 D80 3.11408 0.00000 0.00008 0.00017 0.00025 3.11433 D81 -3.13551 -0.00000 -0.00013 0.00002 -0.00011 -3.13562 D82 -0.00131 -0.00000 -0.00010 -0.00000 -0.00010 -0.00141 D83 0.00606 -0.00000 -0.00007 -0.00003 -0.00010 0.00595 D84 3.14026 -0.00000 -0.00004 -0.00005 -0.00010 3.14017 D85 0.00580 0.00000 -0.00003 -0.00000 -0.00003 0.00577 D86 3.13838 0.00000 -0.00002 0.00005 0.00003 3.13841 D87 -3.11766 -0.00000 -0.00004 -0.00014 -0.00018 -3.11784 D88 0.01492 -0.00000 -0.00003 -0.00009 -0.00012 0.01480 D89 3.13993 -0.00000 0.00000 -0.00003 -0.00003 3.13989 D90 0.00083 -0.00000 -0.00002 -0.00003 -0.00005 0.00078 D91 0.00729 -0.00000 -0.00001 -0.00008 -0.00009 0.00719 D92 -3.13181 -0.00000 -0.00003 -0.00008 -0.00011 -3.13192 D93 3.14016 0.00000 0.00000 0.00003 0.00004 3.14020 D94 0.00112 0.00000 -0.00002 0.00005 0.00003 0.00115 D95 -0.00393 0.00000 0.00002 0.00003 0.00006 -0.00388 D96 3.14021 0.00000 -0.00001 0.00005 0.00005 3.14026 D97 0.00044 -0.00000 0.00002 -0.00000 0.00002 0.00046 D98 -3.13371 -0.00000 -0.00001 0.00002 0.00001 -3.13369 D99 3.13946 -0.00000 0.00005 -0.00002 0.00003 3.13949 D100 0.00532 -0.00000 0.00002 0.00000 0.00003 0.00534 D101 3.13404 -0.00000 0.00012 -0.00011 0.00002 3.13406 D102 -0.01441 0.00001 -0.00009 0.00016 0.00007 -0.01434 D103 -0.00363 0.00000 -0.00006 0.00014 0.00008 -0.00355 D104 3.13111 0.00001 -0.00028 0.00041 0.00013 3.13124 D105 0.03078 -0.00000 -0.00042 0.00026 -0.00016 0.03061 D106 -3.13439 0.00000 -0.00012 0.00008 -0.00004 -3.13442 D107 -3.11482 -0.00001 -0.00023 0.00000 -0.00023 -3.11505 D108 0.00320 -0.00000 0.00007 -0.00017 -0.00010 0.00310 D109 -3.14019 -0.00000 0.00001 -0.00003 -0.00002 -3.14020 D110 -0.00054 -0.00000 0.00006 -0.00006 -0.00000 -0.00054 D111 0.00832 -0.00001 0.00022 -0.00030 -0.00007 0.00825 D112 -3.13522 -0.00001 0.00028 -0.00033 -0.00006 -3.13528 D113 -3.13828 0.00000 -0.00000 -0.00004 -0.00004 -3.13832 D114 -0.00371 0.00000 -0.00001 0.00004 0.00003 -0.00368 D115 0.00527 0.00000 -0.00006 0.00000 -0.00006 0.00521 D116 3.13983 0.00000 -0.00006 0.00008 0.00001 3.13985 D117 -0.00562 -0.00000 0.00006 -0.00002 0.00003 -0.00559 D118 3.13144 0.00000 0.00005 0.00004 0.00009 3.13153 D119 -3.14008 -0.00000 0.00006 -0.00010 -0.00004 -3.14012 D120 -0.00302 0.00000 0.00006 -0.00004 0.00002 -0.00300 D121 3.11975 0.00000 0.00023 -0.00006 0.00017 3.11992 D122 0.00149 0.00000 -0.00007 0.00011 0.00005 0.00153 D123 -0.01741 0.00000 0.00024 -0.00012 0.00011 -0.01730 D124 -3.13568 -0.00000 -0.00006 0.00005 -0.00001 -3.13569 Item Value Threshold Converged? Maximum Force 0.000200 0.000002 NO RMS Force 0.000021 0.000001 NO Maximum Displacement 0.010977 0.000006 NO RMS Displacement 0.001871 0.000004 NO Predicted change in Energy=-5.279287D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901764 8.083624 6.689812 2 9 0 -1.728178 11.014524 3.034217 3 9 0 2.310109 9.220654 -0.087877 4 8 0 1.183398 8.321605 4.465904 5 7 0 1.081519 11.276777 4.991760 6 7 0 2.353280 11.066307 5.386742 7 7 0 2.186756 13.001417 4.229663 8 7 0 -0.472944 7.322549 6.508487 9 7 0 3.562213 4.012987 12.045596 10 6 0 2.971944 12.127276 4.906986 11 6 0 1.004509 12.427797 4.300906 12 6 0 0.044236 10.308291 5.234898 13 6 0 0.064337 9.132733 4.228718 14 6 0 -1.251200 8.307277 4.386294 15 6 0 -1.243020 7.077574 3.477581 16 6 0 -1.419570 7.882394 5.814156 17 6 0 -2.170387 7.363117 8.061277 18 6 0 -0.873617 7.025085 7.790888 19 6 0 2.812490 4.526018 11.326124 20 6 0 0.072100 6.388777 8.712954 21 6 0 -0.184018 6.327033 10.086010 22 6 0 0.708277 5.715891 10.945073 23 6 0 1.886531 5.156843 10.441032 24 6 0 2.156307 5.219676 9.071775 25 6 0 1.254702 5.830447 8.220185 26 6 0 0.181577 9.636940 2.802817 27 6 0 1.216169 9.197916 1.983520 28 6 0 1.304384 9.659823 0.683306 29 6 0 0.395412 10.553754 0.148853 30 6 0 -0.638009 11.003226 0.958715 31 6 0 -0.722768 10.539164 2.255665 32 1 0 4.027592 12.279055 5.057831 33 1 0 0.078898 12.795191 3.889766 34 1 0 1.035410 7.887540 5.321168 35 1 0 -2.083881 8.956715 4.115588 36 1 0 -2.729111 7.211238 8.968297 37 1 0 -1.080611 6.774883 10.491200 38 1 0 0.505784 5.674174 12.005373 39 1 0 3.067812 4.788255 8.684291 40 1 0 1.456110 5.874612 7.160234 41 1 0 1.946023 8.505043 2.370229 42 1 0 0.501933 10.890534 -0.871344 43 1 0 -1.372963 11.708658 0.600329 44 1 0 -0.910716 10.825971 5.196172 45 1 0 0.188297 9.910411 6.236821 46 1 0 -0.382768 6.453461 3.710885 47 1 0 -2.150415 6.492819 3.618231 48 1 0 -1.181524 7.376956 2.432845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.830202 0.000000 3 F 8.625168 5.410471 0.000000 4 O 4.657355 4.216494 4.776473 0.000000 5 N 5.380163 3.434407 5.616030 3.003323 0.000000 6 N 6.181414 4.711195 5.777522 3.122492 1.348215 7 N 7.492000 4.550115 5.740255 4.791991 2.185572 8 N 2.551722 5.222724 7.406767 2.813134 4.511400 9 N 9.329390 12.578343 13.263059 9.037404 10.424639 10 C 7.350513 5.180409 5.816798 4.228071 2.074667 11 C 6.311710 3.327074 5.590329 4.113398 1.344640 12 C 3.967977 2.912596 5.886346 2.415774 1.439804 13 C 3.994417 2.860259 4.866643 1.402314 2.492753 14 C 2.842635 3.063463 5.790975 2.435942 3.824408 15 C 3.752598 3.991431 5.470832 2.900328 5.032845 16 C 1.733253 4.199230 7.108828 2.964141 4.295767 17 C 1.713172 6.228937 9.483354 5.009319 5.942522 18 C 2.538948 6.266723 8.776763 4.119198 5.452940 19 C 8.173411 11.466216 12.351981 8.007686 9.417706 20 C 3.976114 7.542320 9.512247 4.796690 6.225653 21 C 4.691047 8.607252 10.867460 6.118311 7.214772 22 C 6.061832 9.828197 11.686540 6.999650 8.155041 23 C 6.750220 10.111353 11.293888 6.797960 8.233845 24 C 6.281722 9.226137 9.996535 5.637602 7.381746 25 C 4.969413 7.916217 9.035003 4.506171 6.333659 26 C 5.198895 2.366104 3.613870 2.345125 2.879311 27 C 6.352023 3.615689 2.342629 2.632722 3.659140 28 C 7.500280 4.069205 1.341296 4.014165 4.607276 29 C 7.730269 3.612100 2.345050 4.923449 4.944417 30 C 6.818661 2.344421 3.600599 4.775876 4.392842 31 C 5.517188 1.357557 4.053270 3.665542 3.359426 32 H 8.263231 6.230806 6.227510 4.909300 3.112599 33 H 6.238867 2.677361 5.794588 4.643794 2.127256 34 H 4.172886 4.758739 5.714877 0.970458 3.405520 35 H 2.838635 2.351694 6.086537 3.346820 4.021209 36 H 2.445886 7.118999 10.556788 6.067304 6.845608 37 H 4.413610 8.602354 11.375221 6.619839 7.428707 38 H 6.758108 10.676683 12.731056 8.019453 8.995076 39 H 7.104452 9.679426 9.857546 5.816387 7.725352 40 H 4.908370 7.320000 8.028725 3.649871 5.833180 41 H 6.506722 4.498681 2.585912 2.237655 3.911816 42 H 8.754140 4.499130 2.582986 5.962383 5.904328 43 H 7.249821 2.555741 4.497644 5.740190 5.049324 44 H 3.703471 2.319018 6.393116 3.345214 2.052806 45 H 3.618125 3.892122 6.706687 2.578890 2.053041 46 H 4.228093 4.803259 5.416598 2.552037 5.200880 47 H 3.539745 4.578774 6.408790 3.895808 5.934495 48 H 4.645467 3.727248 4.684524 3.258612 5.184402 6 7 8 9 10 6 N 0.000000 7 N 2.260800 0.000000 8 N 4.823025 6.672075 0.000000 9 N 9.775028 11.990520 7.608894 0.000000 10 C 1.318548 1.356249 6.125150 10.823579 0.000000 11 C 2.202698 1.315988 5.754983 11.718835 2.080492 12 C 2.435021 3.585222 3.286968 9.919305 3.462327 13 C 3.212318 4.412638 2.960200 9.977501 4.228654 14 C 4.648163 5.820569 2.465578 10.013730 5.718257 15 C 5.699848 6.886284 3.136785 10.290425 6.731168 16 C 4.955237 6.459148 1.300624 8.866866 6.174737 17 C 6.428866 8.090513 2.300895 7.743441 7.687024 18 C 5.703004 7.600313 1.376073 6.844842 7.009821 19 C 8.846610 11.071753 6.467170 1.158847 9.950371 20 C 6.176306 8.264302 2.455336 5.378826 7.471604 21 C 7.140148 9.190472 3.724675 4.819651 8.391973 22 C 7.888474 10.018060 4.864147 3.500855 9.093324 23 C 7.790088 10.010424 5.071717 2.586686 8.966088 24 C 6.913853 9.165287 4.231487 3.503753 8.107137 25 C 6.053883 8.259286 2.853251 4.823021 7.319581 26 C 3.665522 4.168493 4.417781 11.335189 4.291323 27 C 4.045470 4.522589 5.181257 11.559964 4.495615 28 C 5.020030 4.951917 6.523379 12.887443 5.168033 29 C 5.615287 5.084582 7.186075 13.940687 5.635098 30 C 5.344082 4.761425 6.661426 13.763148 5.466635 31 C 4.420814 4.292399 5.338119 12.521773 4.816898 32 H 2.093385 2.143909 6.850268 10.833897 1.077118 33 H 3.225336 2.145023 6.091965 12.481112 3.138561 34 H 3.441750 5.354318 2.001018 8.161791 4.679431 35 H 5.074900 5.883109 3.315356 10.918052 6.019979 36 H 7.315721 8.952462 3.339662 7.699307 8.553578 37 H 7.500894 9.415533 4.065858 5.621391 8.732398 38 H 8.734678 10.815536 5.821580 3.478925 9.905128 39 H 7.127294 9.384882 4.867619 3.484802 8.254602 40 H 5.559126 7.740377 2.498508 5.636318 6.816941 41 H 3.978101 4.871635 4.937092 10.789039 4.539629 42 H 6.528554 5.771891 8.254865 14.950361 6.404653 43 H 6.099775 5.245463 7.413118 14.648326 6.131945 44 H 3.278376 3.906538 3.766667 10.646054 4.105128 45 H 2.597283 4.192475 2.684785 8.938948 3.798901 46 H 5.618968 7.053177 2.930874 9.538668 6.699025 47 H 6.657904 7.845174 3.443246 10.478748 7.723119 48 H 5.901836 6.797678 4.137137 11.234959 6.777774 11 12 13 14 15 11 C 0.000000 12 C 2.507343 0.000000 13 C 3.427328 1.547495 0.000000 14 C 4.698318 2.530285 1.561040 0.000000 15 C 5.861240 3.896502 2.548935 1.529051 0.000000 16 C 5.369056 2.891927 2.505782 1.499221 2.477598 17 C 7.061964 4.644031 4.776405 3.904080 4.685276 18 C 6.700494 4.260866 4.243936 3.657574 4.329415 19 C 10.726630 8.843130 8.896479 8.886661 9.195500 20 C 7.536930 5.240252 5.257160 4.914443 5.441793 21 C 8.491133 6.279793 6.499347 6.127561 6.734696 22 C 9.448935 7.357797 7.562995 7.319317 7.837421 23 C 9.557504 7.552172 7.597430 7.512020 7.872290 24 C 8.720369 6.713901 6.568376 6.564916 6.804573 25 C 7.677784 5.516181 5.315437 5.207010 5.503293 26 C 3.272670 2.526775 1.516959 2.515602 3.005851 27 C 3.980856 3.630126 2.524258 3.557312 3.574308 28 C 4.564936 4.767125 3.792821 4.698139 4.578783 29 C 4.595931 5.104061 4.332922 5.070887 5.084163 30 C 3.987169 4.385674 3.832095 4.403685 4.703346 31 C 3.276192 3.085033 2.547650 3.130517 3.707606 32 H 3.119950 4.447739 5.127783 6.640152 7.571786 33 H 1.077391 2.827588 3.678137 4.707129 5.882899 34 H 4.653582 2.617233 1.920140 2.505744 3.040740 35 H 4.649829 2.758351 2.158384 1.090142 2.155289 36 H 7.933280 5.587616 5.827444 4.937638 5.689841 37 H 8.638455 6.432648 6.788891 6.296602 7.022026 38 H 10.257629 8.217505 8.522492 8.250490 8.817657 39 H 9.046208 7.177124 6.909955 7.036345 7.136812 40 H 7.164072 5.035654 4.598497 4.576257 4.721690 41 H 4.472356 3.882632 2.718220 3.784953 3.665228 42 H 5.419219 6.150991 5.412207 6.114691 6.041247 43 H 4.456883 5.044672 4.676155 5.090947 5.453659 44 H 2.652439 1.086935 2.180310 2.667517 4.136963 45 H 3.278902 1.087617 2.156994 2.840182 4.205596 46 H 6.161603 4.167093 2.765240 2.155687 1.088109 47 H 6.756001 4.689129 3.499567 2.165818 1.088617 48 H 5.812004 4.236357 2.803584 2.164790 1.088523 16 17 18 19 20 16 C 0.000000 17 C 2.425475 0.000000 18 C 2.222727 1.367110 0.000000 19 C 7.717343 6.598289 5.686001 0.000000 20 C 3.585945 2.530369 1.466108 4.219984 0.000000 21 C 4.711101 3.019715 2.496078 3.709528 1.398103 22 C 5.962195 4.395036 3.763676 2.447184 2.416578 23 C 6.306101 5.195138 4.258169 1.427840 2.792145 24 C 5.521689 4.933126 3.752414 2.448230 2.416499 25 C 4.141400 3.755738 2.478144 3.711481 1.397534 26 C 3.835396 6.193013 5.728532 10.280564 6.744796 27 C 4.832337 7.195441 6.543235 10.566888 7.381425 28 C 6.074932 8.472506 7.886904 11.912175 8.757483 29 C 6.521195 8.908981 8.512499 12.926997 9.528662 30 C 5.824581 8.126805 7.909470 12.702100 9.051277 31 C 4.495199 6.774069 6.558216 11.442430 7.717131 32 H 7.040896 8.461801 7.687369 10.043783 7.981304 33 H 5.484911 7.208898 7.029947 11.452125 8.019060 34 H 2.503995 4.249748 3.238477 7.107555 3.831249 35 H 2.116745 4.256231 4.324785 9.777390 5.690197 36 H 3.480510 1.076069 2.205403 6.593868 2.930601 37 H 4.818320 2.727298 2.719766 4.572825 2.154061 38 H 6.849408 5.056710 4.635686 2.664682 3.396875 39 H 6.160192 5.869990 4.619138 2.667066 3.396584 40 H 3.756681 4.022313 2.673750 4.584006 2.142613 41 H 4.855465 7.115958 6.286827 9.838265 6.944086 42 H 7.578719 9.968735 9.584785 13.950769 10.597610 43 H 6.467338 8.670949 8.595891 13.570225 9.808365 44 H 3.050488 4.667650 4.602245 9.546098 5.746510 45 H 2.622352 3.921828 3.444980 7.859967 4.306581 46 H 2.746007 4.790507 4.148989 8.480364 5.023125 47 H 2.699471 4.527524 4.395974 9.376051 5.559370 48 H 3.427156 5.714655 5.378405 10.157283 6.479802 21 22 23 24 25 21 C 0.000000 22 C 1.381186 0.000000 23 C 2.404695 1.398167 0.000000 24 C 2.780654 2.419145 1.396994 0.000000 25 C 2.407866 2.781495 2.405226 1.382439 0.000000 26 C 8.008374 9.052534 9.017786 7.919067 6.707374 27 C 8.709353 9.627662 9.397295 8.182518 7.087829 28 C 10.086312 11.009714 10.762386 9.529275 8.454061 29 C 10.814250 11.834744 11.716614 10.543798 9.391188 30 C 10.265496 11.379619 11.422252 10.347917 9.114217 31 C 8.907671 10.040799 10.137951 9.112924 7.852255 32 H 8.857021 9.420859 9.180899 8.333564 7.698958 33 H 8.961006 10.014487 10.224040 9.410487 8.285089 34 H 5.160030 6.037498 5.864650 4.737189 3.561463 35 H 6.794899 8.058595 8.379406 7.517210 6.145520 36 H 2.916950 4.237846 5.262474 5.276773 4.282175 37 H 1.081030 2.127813 3.380015 3.861486 3.391630 38 H 2.141496 1.080269 2.149710 3.396585 3.861728 39 H 3.860965 3.396917 2.148818 1.080328 2.142177 40 H 3.384505 3.861276 3.385866 2.138506 1.079821 41 H 8.295426 9.101611 8.737954 7.466497 6.469419 42 H 11.889478 12.901442 12.757828 11.565517 10.432020 43 H 10.970580 12.135012 12.263360 11.239574 9.975981 44 H 6.684239 7.860274 8.214144 7.473786 6.228078 45 H 5.272141 6.327085 6.569307 5.823489 4.660156 46 H 6.379475 7.353085 7.219821 6.058735 4.837690 47 H 6.762127 7.903059 8.039426 7.064693 5.762945 48 H 7.788985 8.876289 8.858494 7.737594 6.466853 26 27 28 29 30 26 C 0.000000 27 C 1.390817 0.000000 28 C 2.398656 1.382642 0.000000 29 C 2.815990 2.424447 1.382383 0.000000 30 C 2.437041 2.783405 2.377703 1.387753 0.000000 31 C 1.389684 2.373286 2.711992 2.385203 1.380079 32 H 5.182441 5.181593 5.780373 6.345665 6.340215 33 H 3.341638 4.227002 4.649057 4.372487 3.509438 34 H 3.183006 3.590216 4.972233 5.854156 5.615944 35 H 2.705249 3.936270 4.873937 4.942915 4.030459 36 H 7.236662 8.264334 9.534449 9.935675 9.105234 37 H 8.300344 9.139305 10.497898 11.109575 10.437579 38 H 10.024752 10.647015 12.029645 12.821838 12.318105 39 H 8.150573 8.232498 9.531926 10.641260 10.585060 40 H 5.896323 6.156320 7.503428 8.495817 8.315458 41 H 2.140466 1.078102 2.142645 3.396487 3.861413 42 H 3.895328 3.394899 2.139045 1.079615 2.159000 43 H 3.399935 3.862725 3.372357 2.159810 1.079922 44 H 2.887048 4.182743 5.160672 5.220680 4.249922 45 H 3.444882 4.433366 5.670095 6.125368 5.453020 46 H 3.358216 3.615580 4.721597 5.486897 5.323528 47 H 3.998573 4.617761 5.529859 5.916841 5.450153 48 H 2.665043 3.044129 3.801593 4.218459 3.952000 31 32 33 34 35 31 C 0.000000 32 H 5.783189 0.000000 33 H 2.898726 4.150055 0.000000 34 H 4.418100 5.320518 5.200853 0.000000 35 H 2.795726 7.019677 4.411632 3.510917 0.000000 36 H 7.756283 9.307392 8.053379 5.284936 5.197287 37 H 9.062113 9.268827 9.009301 5.696032 6.812883 38 H 10.965139 10.212537 10.805285 7.061026 8.929174 39 H 9.421713 8.377618 9.799597 5.004679 8.049164 40 H 7.110580 7.214535 7.777344 2.758809 5.594709 41 H 3.357561 5.079301 4.919402 3.149376 4.414795 42 H 3.376616 7.036574 5.145371 6.902881 5.941008 43 H 2.128522 7.025714 3.756174 6.533569 4.520579 44 H 2.960434 5.149512 2.562003 3.526672 2.457254 45 H 4.132187 4.662690 3.720563 2.376558 3.251455 46 H 4.350429 7.429878 6.361027 2.580856 3.053498 47 H 4.501963 8.586078 6.690550 3.872302 2.514473 48 H 3.200220 7.619450 5.750526 3.676670 2.478207 36 37 38 39 40 36 H 0.000000 37 H 2.286305 0.000000 38 H 4.695843 2.453758 0.000000 39 H 6.289341 4.941763 4.287006 0.000000 40 H 4.750972 4.282613 4.941525 2.469920 0.000000 41 H 8.189341 8.837654 10.145152 7.412173 5.486650 42 H 10.990695 12.188126 13.893173 11.624616 9.517151 43 H 9.596291 11.056985 13.039160 11.530954 9.223453 44 H 5.531887 6.669145 8.655212 8.028055 5.828839 45 H 4.822630 5.435200 7.163985 6.365390 4.329862 46 H 5.806886 6.823706 8.378266 6.278071 3.951524 47 H 5.429016 6.961446 8.835707 7.469966 5.092640 48 H 6.718230 8.081445 9.868118 7.989919 5.618038 41 42 43 44 45 41 H 0.000000 42 H 4.275951 0.000000 43 H 4.940785 2.519996 0.000000 44 H 4.640434 6.230128 4.702614 0.000000 45 H 4.473834 7.182271 6.118927 1.768907 0.000000 46 H 3.380771 6.439498 6.186528 4.647972 4.319371 47 H 4.731528 6.821373 6.075947 4.775244 4.899645 48 H 3.325366 5.108515 4.707272 4.427756 4.771272 46 47 48 46 H 0.000000 47 H 1.770511 0.000000 48 H 1.767552 1.767933 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393235 0.0703473 0.0656459 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.6787077963 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.6388861279 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65150.chk" B after Tr= -0.001846 0.000258 -0.000088 Rot= 1.000000 -0.000001 -0.000021 0.000047 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 3.30D-15 for 1270 227. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2370 1685. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54787817 A.U. after 8 cycles NFock= 8 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 -0.000031197 -0.000015251 0.000001153 2 9 0.000031387 -0.000018342 -0.000007053 3 9 0.000037873 -0.000014633 -0.000019406 4 8 0.000011423 -0.000021677 -0.000002894 5 7 0.000044288 0.000081105 -0.000029872 6 7 -0.000003569 -0.000020055 0.000029933 7 7 0.000015020 0.000064352 -0.000024964 8 7 0.000002795 -0.000016379 -0.000017527 9 7 0.000027079 -0.000019395 0.000028790 10 6 -0.000036147 -0.000051761 0.000013005 11 6 0.000011934 -0.000023987 -0.000003592 12 6 -0.000031545 -0.000033961 0.000002950 13 6 0.000006335 0.000036761 -0.000017649 14 6 -0.000076285 -0.000026598 -0.000020913 15 6 0.000030096 0.000008455 -0.000000268 16 6 0.000056490 0.000030890 0.000003615 17 6 0.000009170 0.000028857 -0.000011478 18 6 -0.000007607 -0.000012649 0.000003644 19 6 -0.000043175 0.000023959 -0.000043347 20 6 -0.000008241 -0.000000707 -0.000000912 21 6 -0.000022804 0.000010124 -0.000000811 22 6 0.000014916 -0.000015057 0.000043049 23 6 -0.000011498 0.000003500 -0.000003207 24 6 0.000041372 -0.000023507 -0.000000179 25 6 0.000004323 0.000006712 -0.000007244 26 6 -0.000015817 0.000006712 0.000024641 27 6 0.000006180 0.000020087 -0.000022133 28 6 -0.000018609 0.000001078 0.000048023 29 6 -0.000022578 0.000011414 0.000000716 30 6 0.000004527 0.000011408 -0.000023531 31 6 -0.000008273 -0.000010135 0.000033203 32 1 -0.000004821 -0.000000321 -0.000002008 33 1 -0.000001202 -0.000008625 0.000014734 34 1 0.000000588 -0.000003682 0.000018477 35 1 0.000006907 -0.000013446 0.000007753 36 1 -0.000000365 0.000008499 -0.000003603 37 1 0.000006313 -0.000012606 -0.000000833 38 1 -0.000007832 0.000002310 -0.000008910 39 1 -0.000009753 0.000002467 -0.000004344 40 1 -0.000000834 -0.000002209 0.000006442 41 1 0.000003563 -0.000012034 -0.000012565 42 1 -0.000003411 0.000003710 -0.000002461 43 1 0.000006086 -0.000001248 -0.000001818 44 1 0.000010370 -0.000002946 0.000018323 45 1 -0.000005581 0.000012840 -0.000003366 46 1 -0.000009533 -0.000008950 -0.000002011 47 1 -0.000003466 0.000008716 -0.000003961 48 1 -0.000004891 0.000006207 0.000004406 ------------------------------------------------------------------- Cartesian Forces: Max 0.000081105 RMS 0.000021330 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000048818 RMS 0.000012695 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= -4.23D-07 DEPred=-5.28D-07 R= 8.01D-01 Trust test= 8.01D-01 RLast= 7.64D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 1 0 1 1 -1 0 0 Eigenvalues --- 0.00194 0.00387 0.00513 0.00785 0.01072 Eigenvalues --- 0.01119 0.01274 0.01389 0.01688 0.01764 Eigenvalues --- 0.01799 0.01836 0.01852 0.01934 0.02115 Eigenvalues --- 0.02125 0.02171 0.02186 0.02193 0.02225 Eigenvalues --- 0.02228 0.02230 0.02254 0.02256 0.02262 Eigenvalues --- 0.02272 0.02281 0.02299 0.02305 0.02319 Eigenvalues --- 0.02320 0.02367 0.02397 0.02517 0.02562 Eigenvalues --- 0.02610 0.03538 0.04588 0.04966 0.05341 Eigenvalues --- 0.05508 0.05597 0.05650 0.05714 0.05956 Eigenvalues --- 0.07113 0.08064 0.08224 0.09694 0.12794 Eigenvalues --- 0.15788 0.15872 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16003 0.16004 Eigenvalues --- 0.16009 0.16065 0.16102 0.16230 0.17431 Eigenvalues --- 0.19006 0.19655 0.21572 0.22049 0.22400 Eigenvalues --- 0.22783 0.23015 0.23447 0.23530 0.23857 Eigenvalues --- 0.24320 0.24629 0.24833 0.24946 0.24999 Eigenvalues --- 0.25010 0.25155 0.25794 0.26199 0.26664 Eigenvalues --- 0.28077 0.29496 0.29866 0.30832 0.31169 Eigenvalues --- 0.31647 0.33567 0.34801 0.34973 0.35010 Eigenvalues --- 0.35073 0.35131 0.35344 0.35740 0.35858 Eigenvalues --- 0.35950 0.35971 0.35997 0.36014 0.36041 Eigenvalues --- 0.36233 0.36285 0.36468 0.36489 0.37857 Eigenvalues --- 0.38625 0.40203 0.41386 0.42203 0.42911 Eigenvalues --- 0.43567 0.44385 0.45148 0.46104 0.46826 Eigenvalues --- 0.47310 0.47443 0.47528 0.47963 0.48276 Eigenvalues --- 0.48565 0.48957 0.49234 0.50116 0.52993 Eigenvalues --- 0.53334 0.53517 0.54477 0.56711 0.60244 Eigenvalues --- 0.64422 0.67796 1.28907 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-2.68018710D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.95525 0.14593 0.18449 -0.17234 -0.09860 RFO-DIIS coefs: -0.05656 0.03185 0.00818 0.02703 -0.02525 Iteration 1 RMS(Cart)= 0.00074611 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27537 0.00001 0.00000 0.00000 0.00000 3.27538 R2 3.23743 -0.00001 -0.00002 -0.00001 -0.00003 3.23740 R3 2.56541 -0.00003 0.00002 -0.00006 -0.00003 2.56538 R4 2.53468 0.00004 -0.00005 0.00008 0.00004 2.53472 R5 2.64999 0.00003 -0.00004 0.00006 0.00001 2.65000 R6 1.83390 0.00002 -0.00002 0.00005 0.00002 1.83392 R7 2.54776 -0.00003 0.00013 -0.00017 -0.00004 2.54772 R8 2.54100 -0.00001 -0.00003 0.00003 -0.00001 2.54100 R9 2.72084 0.00004 -0.00003 0.00008 0.00005 2.72088 R10 2.49169 -0.00002 0.00002 -0.00003 -0.00001 2.49168 R11 2.56294 0.00003 -0.00002 0.00007 0.00004 2.56298 R12 2.48686 0.00001 0.00011 -0.00010 0.00001 2.48687 R13 2.45782 0.00001 -0.00001 0.00003 0.00002 2.45784 R14 2.60040 0.00001 0.00001 0.00001 0.00002 2.60043 R15 2.18990 0.00004 -0.00000 0.00003 0.00003 2.18993 R16 2.03546 -0.00001 0.00005 -0.00006 -0.00001 2.03545 R17 2.03597 -0.00001 0.00000 -0.00001 -0.00001 2.03596 R18 2.92434 0.00002 -0.00002 0.00007 0.00005 2.92439 R19 2.05401 -0.00001 0.00000 -0.00004 -0.00004 2.05397 R20 2.05530 -0.00001 0.00000 -0.00001 -0.00000 2.05529 R21 2.94994 0.00002 0.00007 0.00002 0.00009 2.95003 R22 2.86664 -0.00002 0.00011 -0.00013 -0.00001 2.86663 R23 2.88949 -0.00001 -0.00001 -0.00002 -0.00003 2.88946 R24 2.83312 -0.00001 0.00004 -0.00007 -0.00003 2.83309 R25 2.06007 -0.00002 -0.00001 -0.00003 -0.00004 2.06003 R26 2.05623 -0.00000 0.00000 -0.00000 -0.00000 2.05623 R27 2.05719 -0.00000 -0.00003 0.00002 -0.00001 2.05717 R28 2.05701 -0.00000 0.00002 -0.00002 -0.00000 2.05701 R29 2.58346 0.00001 0.00001 0.00001 0.00002 2.58348 R30 2.03348 -0.00000 0.00002 -0.00002 -0.00001 2.03347 R31 2.77054 0.00002 -0.00003 0.00007 0.00004 2.77058 R32 2.69823 -0.00002 -0.00003 -0.00002 -0.00005 2.69818 R33 2.64203 0.00002 0.00004 0.00000 0.00004 2.64207 R34 2.64096 0.00002 0.00006 -0.00001 0.00005 2.64100 R35 2.61006 0.00002 -0.00006 0.00007 0.00001 2.61007 R36 2.04285 -0.00001 -0.00000 -0.00003 -0.00003 2.04282 R37 2.64215 0.00000 0.00007 -0.00004 0.00003 2.64218 R38 2.04141 -0.00001 0.00002 -0.00003 -0.00001 2.04140 R39 2.63994 0.00001 0.00003 -0.00001 0.00001 2.63995 R40 2.61243 0.00001 -0.00005 0.00006 0.00001 2.61244 R41 2.04152 -0.00001 0.00002 -0.00003 -0.00001 2.04152 R42 2.04057 -0.00001 -0.00000 -0.00002 -0.00002 2.04055 R43 2.62826 0.00002 0.00002 0.00000 0.00003 2.62829 R44 2.62612 -0.00003 0.00000 -0.00004 -0.00003 2.62609 R45 2.61281 -0.00002 0.00005 -0.00006 -0.00001 2.61281 R46 2.03732 0.00001 -0.00002 0.00003 0.00001 2.03733 R47 2.61233 0.00002 0.00000 0.00003 0.00004 2.61236 R48 2.62247 -0.00001 -0.00000 -0.00002 -0.00002 2.62245 R49 2.04018 0.00000 0.00001 0.00000 0.00001 2.04019 R50 2.60797 0.00002 -0.00001 0.00003 0.00002 2.60799 R51 2.04076 -0.00000 0.00000 -0.00001 -0.00001 2.04075 A1 1.56133 -0.00001 0.00007 -0.00009 -0.00002 1.56131 A2 1.86094 0.00000 -0.00004 0.00007 0.00004 1.86098 A3 1.91578 0.00003 -0.00027 0.00031 0.00005 1.91582 A4 2.12363 -0.00005 0.00028 -0.00032 -0.00004 2.12359 A5 2.24119 0.00002 -0.00001 0.00000 -0.00000 2.24119 A6 1.78276 -0.00003 0.00050 -0.00056 -0.00006 1.78270 A7 1.78455 -0.00004 0.00040 -0.00047 -0.00007 1.78447 A8 1.95911 -0.00001 -0.00002 -0.00001 -0.00003 1.95909 A9 2.01384 0.00003 -0.00056 0.00063 0.00007 2.01391 A10 2.12032 -0.00001 0.00028 -0.00032 -0.00004 2.12028 A11 2.14900 -0.00002 0.00027 -0.00031 -0.00004 2.14896 A12 1.92782 0.00001 -0.00007 0.00008 0.00001 1.92783 A13 2.13787 -0.00002 -0.00004 -0.00004 -0.00008 2.13779 A14 2.21744 0.00001 0.00011 -0.00004 0.00007 2.21751 A15 1.97341 -0.00001 -0.00003 0.00001 -0.00002 1.97339 A16 1.88238 0.00000 0.00007 -0.00011 -0.00004 1.88235 A17 1.88201 -0.00001 0.00011 -0.00004 0.00008 1.88209 A18 1.92842 0.00001 -0.00013 0.00013 -0.00000 1.92842 A19 1.89584 0.00001 0.00001 0.00007 0.00008 1.89592 A20 1.90015 -0.00001 -0.00003 -0.00007 -0.00011 1.90004 A21 1.91749 0.00000 0.00002 0.00005 0.00007 1.91756 A22 1.92791 -0.00001 -0.00000 -0.00006 -0.00006 1.92785 A23 1.86457 0.00001 0.00019 -0.00008 0.00011 1.86469 A24 1.90193 0.00001 -0.00009 0.00006 -0.00003 1.90190 A25 1.93872 -0.00001 -0.00016 0.00005 -0.00010 1.93862 A26 1.91322 -0.00000 0.00004 -0.00004 0.00001 1.91323 A27 1.93988 0.00000 -0.00007 0.00005 -0.00002 1.93987 A28 1.91839 -0.00003 -0.00002 -0.00019 -0.00021 1.91818 A29 1.87928 0.00001 0.00004 0.00002 0.00007 1.87935 A30 1.91632 0.00002 0.00006 0.00008 0.00014 1.91646 A31 1.91306 -0.00001 -0.00003 0.00004 0.00001 1.91306 A32 1.89606 0.00000 0.00002 0.00000 0.00002 1.89608 A33 1.91568 0.00002 -0.00005 0.00016 0.00010 1.91579 A34 1.92917 -0.00001 -0.00002 -0.00004 -0.00007 1.92910 A35 1.92784 -0.00001 0.00006 -0.00010 -0.00004 1.92780 A36 1.89989 -0.00000 0.00001 -0.00001 -0.00001 1.89988 A37 1.89534 0.00000 -0.00001 0.00006 0.00004 1.89538 A38 1.89529 0.00000 0.00002 -0.00005 -0.00003 1.89526 A39 1.98523 0.00001 -0.00004 0.00007 0.00003 1.98526 A40 2.14635 -0.00003 0.00013 -0.00014 -0.00001 2.14634 A41 2.15159 0.00002 -0.00010 0.00007 -0.00003 2.15156 A42 1.92902 0.00002 -0.00009 0.00013 0.00004 1.92906 A43 2.10886 -0.00001 -0.00001 -0.00009 -0.00009 2.10876 A44 2.24506 -0.00000 0.00009 -0.00004 0.00005 2.24511 A45 1.99003 -0.00001 0.00008 -0.00010 -0.00002 1.99001 A46 2.08531 0.00001 -0.00009 0.00009 -0.00000 2.08530 A47 2.20780 -0.00000 0.00001 0.00001 0.00003 2.20783 A48 2.11607 0.00000 0.00001 0.00002 0.00003 2.11610 A49 2.09149 0.00000 -0.00004 0.00003 -0.00001 2.09149 A50 2.07562 -0.00000 0.00003 -0.00005 -0.00002 2.07560 A51 2.10834 0.00000 -0.00002 0.00003 0.00001 2.10835 A52 2.09641 0.00000 0.00008 -0.00001 0.00006 2.09647 A53 2.07830 -0.00001 -0.00006 -0.00002 -0.00007 2.07823 A54 2.09107 -0.00001 -0.00000 -0.00002 -0.00003 2.09105 A55 2.10188 -0.00000 -0.00003 -0.00000 -0.00003 2.10184 A56 2.09020 0.00001 0.00004 0.00003 0.00006 2.09026 A57 2.09403 -0.00001 -0.00002 -0.00001 -0.00003 2.09400 A58 2.09695 -0.00001 -0.00001 -0.00002 -0.00002 2.09693 A59 2.09220 0.00002 0.00002 0.00003 0.00005 2.09225 A60 2.09174 -0.00001 -0.00002 -0.00003 -0.00005 2.09170 A61 2.09039 0.00001 0.00004 0.00002 0.00007 2.09045 A62 2.10105 0.00000 -0.00002 0.00000 -0.00002 2.10103 A63 2.10736 0.00001 -0.00001 0.00004 0.00003 2.10739 A64 2.08014 -0.00000 0.00004 -0.00004 0.00001 2.08015 A65 2.09566 -0.00001 -0.00004 -0.00000 -0.00004 2.09562 A66 2.10167 0.00005 0.00009 0.00003 0.00012 2.10179 A67 2.13600 -0.00004 -0.00006 -0.00004 -0.00009 2.13591 A68 2.04551 -0.00000 -0.00003 0.00001 -0.00002 2.04549 A69 2.08974 -0.00000 0.00002 -0.00001 0.00001 2.08975 A70 2.08881 0.00001 -0.00005 0.00008 0.00004 2.08885 A71 2.10461 -0.00001 0.00003 -0.00007 -0.00004 2.10457 A72 2.07046 -0.00001 0.00003 -0.00005 -0.00002 2.07045 A73 2.07428 0.00001 -0.00000 0.00002 0.00002 2.07430 A74 2.13844 0.00000 -0.00003 0.00002 -0.00001 2.13844 A75 2.06403 -0.00000 0.00002 -0.00001 0.00000 2.06403 A76 2.09692 0.00001 -0.00003 0.00004 0.00001 2.09693 A77 2.12222 -0.00000 0.00001 -0.00003 -0.00002 2.12220 A78 2.07745 -0.00001 -0.00000 -0.00002 -0.00002 2.07743 A79 2.12316 -0.00000 0.00000 -0.00001 -0.00001 2.12315 A80 2.08257 0.00001 -0.00000 0.00003 0.00003 2.08260 A81 2.07543 -0.00003 -0.00003 -0.00003 -0.00006 2.07537 A82 2.05634 0.00001 0.00001 0.00002 0.00003 2.05637 A83 2.15119 0.00001 0.00002 0.00001 0.00004 2.15122 A84 3.14011 -0.00000 0.00008 -0.00020 -0.00012 3.13998 A85 3.14332 -0.00000 -0.00001 -0.00005 -0.00006 3.14326 D1 -0.00034 0.00001 0.00028 0.00025 0.00053 0.00018 D2 3.13457 0.00001 0.00037 0.00015 0.00051 3.13508 D3 0.00617 -0.00001 -0.00028 -0.00029 -0.00056 0.00560 D4 -3.11332 -0.00001 -0.00009 -0.00024 -0.00033 -3.11365 D5 1.19299 -0.00000 0.00022 0.00006 0.00028 1.19327 D6 -0.90575 -0.00001 0.00033 -0.00002 0.00031 -0.90544 D7 -2.98555 -0.00000 0.00016 0.00011 0.00026 -2.98528 D8 0.00641 -0.00000 -0.00011 0.00003 -0.00009 0.00632 D9 3.07679 -0.00000 -0.00001 -0.00002 -0.00003 3.07676 D10 -0.00847 0.00000 0.00010 -0.00008 0.00002 -0.00845 D11 -3.13987 0.00000 -0.00003 0.00009 0.00007 -3.13981 D12 -3.07272 0.00000 -0.00003 -0.00002 -0.00004 -3.07276 D13 0.07907 0.00001 -0.00015 0.00016 0.00001 0.07907 D14 -1.38310 -0.00000 0.00065 -0.00034 0.00031 -1.38279 D15 2.76255 -0.00001 0.00078 -0.00043 0.00035 2.76290 D16 0.71315 0.00000 0.00072 -0.00027 0.00045 0.71360 D17 1.67294 -0.00000 0.00077 -0.00039 0.00038 1.67332 D18 -0.46460 -0.00001 0.00090 -0.00048 0.00042 -0.46417 D19 -2.51399 0.00000 0.00084 -0.00031 0.00052 -2.51347 D20 -0.00253 0.00001 0.00010 0.00003 0.00013 -0.00240 D21 3.13089 0.00000 -0.00004 0.00008 0.00004 3.13094 D22 -0.00230 -0.00001 -0.00004 -0.00008 -0.00013 -0.00243 D23 -3.13558 -0.00000 0.00010 -0.00013 -0.00003 -3.13562 D24 0.00633 0.00000 -0.00003 0.00009 0.00006 0.00639 D25 3.13715 -0.00000 0.00010 -0.00009 0.00001 3.13716 D26 -0.00561 -0.00001 -0.00020 -0.00014 -0.00033 -0.00594 D27 -3.14050 -0.00000 -0.00029 -0.00003 -0.00032 -3.14082 D28 0.01063 -0.00000 -0.00002 -0.00010 -0.00012 0.01051 D29 -3.14128 0.00000 0.00001 0.00010 0.00011 -3.14117 D30 1.22853 0.00000 0.00054 -0.00016 0.00038 1.22891 D31 -2.94023 -0.00001 0.00048 -0.00015 0.00033 -2.93989 D32 -0.83069 -0.00001 0.00038 -0.00012 0.00026 -0.83043 D33 -2.94300 0.00001 0.00052 -0.00020 0.00032 -2.94269 D34 -0.82858 -0.00000 0.00046 -0.00020 0.00027 -0.82831 D35 1.28096 -0.00001 0.00036 -0.00017 0.00019 1.28115 D36 -0.85979 0.00001 0.00040 -0.00016 0.00024 -0.85955 D37 1.25463 -0.00000 0.00035 -0.00016 0.00019 1.25483 D38 -2.91902 -0.00001 0.00025 -0.00013 0.00012 -2.91890 D39 -0.96850 -0.00001 -0.00004 0.00011 0.00007 -0.96843 D40 1.15665 0.00000 -0.00003 0.00012 0.00009 1.15674 D41 -3.06398 -0.00001 0.00001 0.00003 0.00003 -3.06395 D42 -3.07655 -0.00001 0.00000 0.00004 0.00005 -3.07651 D43 -0.95140 0.00000 0.00001 0.00005 0.00006 -0.95134 D44 1.11115 -0.00001 0.00005 -0.00004 0.00000 1.11116 D45 1.08155 -0.00000 0.00022 -0.00004 0.00018 1.08173 D46 -3.07648 0.00001 0.00024 -0.00004 0.00020 -3.07629 D47 -1.01393 0.00000 0.00027 -0.00013 0.00014 -1.01379 D48 0.07380 -0.00000 0.00020 -0.00015 0.00005 0.07385 D49 -3.07199 -0.00000 0.00017 -0.00015 0.00002 -3.07197 D50 2.16483 0.00000 0.00025 -0.00011 0.00014 2.16497 D51 -0.98096 0.00000 0.00022 -0.00010 0.00012 -0.98085 D52 -2.01549 0.00000 0.00007 -0.00002 0.00005 -2.01544 D53 1.12190 0.00000 0.00004 -0.00001 0.00002 1.12193 D54 1.01477 -0.00001 -0.00000 0.00044 0.00044 1.01520 D55 3.11061 -0.00000 -0.00005 0.00050 0.00045 3.11106 D56 -1.07461 -0.00001 0.00001 0.00034 0.00034 -1.07426 D57 -1.11159 0.00001 0.00003 0.00059 0.00062 -1.11097 D58 0.98425 0.00002 -0.00001 0.00065 0.00064 0.98489 D59 3.08222 0.00001 0.00004 0.00049 0.00053 3.08275 D60 3.09010 0.00000 -0.00001 0.00052 0.00051 3.09061 D61 -1.09725 0.00001 -0.00005 0.00058 0.00053 -1.09672 D62 1.00072 -0.00000 0.00000 0.00042 0.00042 1.00114 D63 2.29890 -0.00000 -0.00100 0.00015 -0.00085 2.29805 D64 -0.85000 -0.00001 -0.00090 0.00004 -0.00086 -0.85087 D65 -1.84515 0.00000 -0.00106 0.00014 -0.00092 -1.84607 D66 1.28914 -0.00000 -0.00096 0.00002 -0.00094 1.28820 D67 0.24675 0.00000 -0.00105 0.00023 -0.00082 0.24593 D68 -2.90216 -0.00000 -0.00095 0.00012 -0.00083 -2.90299 D69 -0.01069 0.00001 0.00023 0.00028 0.00051 -0.01018 D70 -3.14110 0.00001 0.00020 0.00007 0.00026 -3.14084 D71 3.10660 0.00000 0.00002 0.00023 0.00025 3.10685 D72 -0.02381 0.00000 -0.00001 0.00002 0.00001 -0.02381 D73 2.90117 0.00001 0.00114 0.00042 0.00156 2.90273 D74 -0.24044 0.00001 0.00112 0.00046 0.00159 -0.23886 D75 -0.25215 0.00001 0.00118 0.00064 0.00182 -0.25034 D76 2.88942 0.00001 0.00116 0.00069 0.00184 2.89126 D77 3.13248 0.00000 0.00006 0.00006 0.00012 3.13259 D78 -0.02728 0.00000 0.00015 0.00012 0.00027 -0.02701 D79 -0.00910 0.00000 0.00008 0.00001 0.00009 -0.00901 D80 3.11433 0.00000 0.00017 0.00007 0.00024 3.11457 D81 -3.13562 -0.00000 -0.00007 -0.00004 -0.00011 -3.13573 D82 -0.00141 -0.00000 -0.00007 -0.00003 -0.00010 -0.00150 D83 0.00595 -0.00000 -0.00009 0.00001 -0.00008 0.00587 D84 3.14017 -0.00000 -0.00009 0.00001 -0.00007 3.14010 D85 0.00577 -0.00000 -0.00002 -0.00001 -0.00003 0.00574 D86 3.13841 0.00000 0.00004 -0.00001 0.00003 3.13844 D87 -3.11784 -0.00000 -0.00011 -0.00007 -0.00018 -3.11802 D88 0.01480 -0.00000 -0.00006 -0.00006 -0.00013 0.01467 D89 3.13989 -0.00000 0.00002 -0.00006 -0.00004 3.13985 D90 0.00078 -0.00000 -0.00003 -0.00001 -0.00004 0.00074 D91 0.00719 -0.00000 -0.00003 -0.00007 -0.00010 0.00709 D92 -3.13192 -0.00000 -0.00008 -0.00001 -0.00010 -3.13202 D93 3.14020 0.00000 -0.00003 0.00009 0.00005 3.14025 D94 0.00115 0.00000 -0.00002 0.00006 0.00004 0.00119 D95 -0.00388 0.00000 0.00002 0.00003 0.00005 -0.00382 D96 3.14026 0.00000 0.00004 0.00000 0.00004 3.14030 D97 0.00046 -0.00000 0.00004 -0.00003 0.00001 0.00047 D98 -3.13369 -0.00000 0.00004 -0.00004 -0.00000 -3.13369 D99 3.13949 -0.00000 0.00003 -0.00000 0.00002 3.13952 D100 0.00534 -0.00000 0.00002 -0.00001 0.00001 0.00536 D101 3.13406 -0.00000 0.00001 0.00000 0.00001 3.13407 D102 -0.01434 0.00000 -0.00000 0.00014 0.00014 -0.01419 D103 -0.00355 0.00000 0.00003 -0.00000 0.00003 -0.00352 D104 3.13124 0.00000 0.00003 0.00014 0.00016 3.13141 D105 0.03061 0.00000 -0.00003 -0.00003 -0.00006 0.03056 D106 -3.13442 0.00000 -0.00009 0.00009 -0.00000 -3.13442 D107 -3.11505 0.00000 -0.00006 -0.00002 -0.00008 -3.11513 D108 0.00310 0.00000 -0.00012 0.00010 -0.00002 0.00307 D109 -3.14020 -0.00000 -0.00001 0.00000 -0.00001 -3.14022 D110 -0.00054 -0.00000 0.00010 -0.00014 -0.00004 -0.00058 D111 0.00825 -0.00001 -0.00001 -0.00014 -0.00015 0.00810 D112 -3.13528 -0.00001 0.00011 -0.00028 -0.00017 -3.13545 D113 -3.13832 0.00000 -0.00003 0.00004 0.00001 -3.13831 D114 -0.00368 0.00000 0.00005 -0.00003 0.00002 -0.00366 D115 0.00521 0.00000 -0.00014 0.00018 0.00003 0.00525 D116 3.13985 0.00000 -0.00006 0.00011 0.00005 3.13989 D117 -0.00559 -0.00000 0.00006 -0.00008 -0.00002 -0.00561 D118 3.13153 -0.00000 0.00009 -0.00007 0.00002 3.13155 D119 -3.14012 -0.00000 -0.00003 -0.00001 -0.00004 -3.14015 D120 -0.00300 -0.00000 0.00000 0.00000 0.00000 -0.00300 D121 3.11992 -0.00000 0.00001 0.00006 0.00007 3.12000 D122 0.00153 -0.00000 0.00008 -0.00006 0.00002 0.00155 D123 -0.01730 -0.00000 -0.00002 0.00005 0.00004 -0.01727 D124 -3.13569 -0.00000 0.00005 -0.00007 -0.00002 -3.13571 Item Value Threshold Converged? Maximum Force 0.000049 0.000002 NO RMS Force 0.000013 0.000001 NO Maximum Displacement 0.005738 0.000006 NO RMS Displacement 0.000746 0.000004 NO Predicted change in Energy=-1.256541D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901242 8.085048 6.690204 2 9 0 -1.727913 11.014211 3.034436 3 9 0 2.310293 9.220670 -0.087931 4 8 0 1.183485 8.321359 4.466146 5 7 0 1.081261 11.276916 4.991469 6 7 0 2.353155 11.066585 5.386027 7 7 0 2.185909 13.001907 4.229277 8 7 0 -0.473014 7.322087 6.508362 9 7 0 3.561843 4.012187 12.045469 10 6 0 2.971455 12.127703 4.906148 11 6 0 1.003799 12.428033 4.300833 12 6 0 0.044211 10.308202 5.234837 13 6 0 0.064492 9.132532 4.228750 14 6 0 -1.251100 8.307058 4.386247 15 6 0 -1.242740 7.077244 3.477712 16 6 0 -1.419420 7.882547 5.814208 17 6 0 -2.169768 7.365014 8.061845 18 6 0 -0.873458 7.025509 7.791054 19 6 0 2.812222 4.525314 11.325936 20 6 0 0.072090 6.388798 8.713047 21 6 0 -0.184396 6.326207 10.086019 22 6 0 0.707815 5.714815 10.944998 23 6 0 1.886346 5.156333 10.440938 24 6 0 2.156488 5.219912 9.071780 25 6 0 1.254952 5.830942 8.220296 26 6 0 0.181826 9.636758 2.802870 27 6 0 1.216389 9.197782 1.983486 28 6 0 1.304574 9.659800 0.683313 29 6 0 0.395563 10.553777 0.148954 30 6 0 -0.637816 11.003192 0.958880 31 6 0 -0.722515 10.539008 2.255802 32 1 0 4.027130 12.279611 5.056630 33 1 0 0.077934 12.795268 3.890136 34 1 0 1.035265 7.887128 5.321299 35 1 0 -2.083782 8.956396 4.115378 36 1 0 -2.728257 7.214275 8.969196 37 1 0 -1.081258 6.773442 10.491252 38 1 0 0.504986 5.672448 12.005202 39 1 0 3.068171 4.788904 8.684267 40 1 0 1.456635 5.875686 7.160431 41 1 0 1.946194 8.504760 2.370034 42 1 0 0.502018 10.890626 -0.871232 43 1 0 -1.372786 11.708633 0.600556 44 1 0 -0.910832 10.825675 5.196115 45 1 0 0.188325 9.910524 6.236830 46 1 0 -0.382787 6.452888 3.711461 47 1 0 -2.150369 6.492782 3.618012 48 1 0 -1.180731 7.376519 2.432978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829216 0.000000 3 F 8.625129 5.410460 0.000000 4 O 4.656959 4.216335 4.776827 0.000000 5 N 5.379038 3.433722 5.615956 3.003619 0.000000 6 N 6.180543 4.710396 5.776976 3.122590 1.348195 7 N 7.490712 4.549350 5.740340 4.792545 2.185585 8 N 2.551757 5.222520 7.406922 2.813038 4.511919 9 N 9.329444 12.578098 13.263259 9.037238 10.425377 10 C 7.349454 5.179501 5.816253 4.228320 2.074597 11 C 6.310305 3.326395 5.590648 4.113926 1.344637 12 C 3.966888 2.912153 5.886401 2.415859 1.439829 13 C 3.993940 2.860038 4.866737 1.402321 2.492777 14 C 2.842617 3.063237 5.791069 2.435938 3.824429 15 C 3.753185 3.991440 5.471026 2.900241 5.032860 16 C 1.733255 4.198764 7.108908 2.963940 4.295584 17 C 1.713156 6.227899 9.483315 5.008788 5.941328 18 C 2.538977 6.266199 8.776868 4.118890 5.452803 19 C 8.173457 11.465931 12.352111 8.007463 9.418377 20 C 3.976162 7.541955 9.512427 4.796474 6.225935 21 C 4.691091 8.607244 10.867872 6.118391 7.215667 22 C 6.061895 9.828191 11.686935 6.999703 8.156036 23 C 6.750287 10.111077 11.294053 6.797760 8.234465 24 C 6.281842 9.225616 9.996500 5.637160 7.381893 25 C 4.969520 7.915611 9.034967 4.505655 6.333571 26 C 5.198507 2.366031 3.613894 2.345226 2.879074 27 C 6.351870 3.615636 2.342630 2.633022 3.659101 28 C 7.500097 4.069174 1.341315 4.014463 4.607074 29 C 7.729909 3.612085 2.345098 4.923684 4.943993 30 C 6.818118 2.344433 3.600632 4.776012 4.392258 31 C 5.516583 1.357539 4.053274 3.665573 3.358867 32 H 8.262279 6.229850 6.226649 4.909455 3.112522 33 H 6.237150 2.676840 5.795360 4.644340 2.127203 34 H 4.172428 4.758523 5.715225 0.970470 3.406107 35 H 2.838523 2.351528 6.086505 3.346841 4.021174 36 H 2.445807 7.117694 10.556711 6.066697 6.843960 37 H 4.413685 8.602696 11.375880 6.620197 7.430032 38 H 6.758124 10.676840 12.731570 8.019629 8.996366 39 H 7.104558 9.678711 9.857301 5.815739 7.725209 40 H 4.908511 7.319127 8.028474 3.648986 5.832545 41 H 6.506740 4.498648 2.585863 2.238090 3.912145 42 H 8.753785 4.499123 2.583055 5.962645 5.903897 43 H 7.249161 2.555799 4.497672 5.740290 5.048647 44 H 3.702035 2.318625 6.393186 3.345238 2.052786 45 H 3.617089 3.891711 6.706806 2.578974 2.053116 46 H 4.228412 4.803477 5.417442 2.552243 5.201259 47 H 3.540831 4.578466 6.408814 3.895845 5.934455 48 H 4.646089 3.727460 4.684349 3.258223 5.184166 6 7 8 9 10 6 N 0.000000 7 N 2.260866 0.000000 8 N 4.823705 6.672665 0.000000 9 N 9.776176 11.991710 7.608880 0.000000 10 C 1.318541 1.356270 6.125798 10.824973 0.000000 11 C 2.202714 1.315993 5.755419 11.719617 2.080451 12 C 2.434999 3.585257 3.287289 9.919588 3.462279 13 C 3.212137 4.412762 2.960280 9.977499 4.228516 14 C 4.648139 5.820591 2.465554 10.013691 5.718181 15 C 5.699733 6.886372 3.136442 10.290046 6.731048 16 C 4.955174 6.458967 1.300634 8.866863 6.174601 17 C 6.427944 8.089195 2.300897 7.743517 7.685949 18 C 5.703111 7.600218 1.376086 6.844855 7.009880 19 C 8.847683 11.072826 6.467127 1.158860 9.951650 20 C 6.176893 8.264723 2.455362 5.378818 7.472204 21 C 7.141447 9.191559 3.724877 4.819588 8.393320 22 C 7.889913 10.019350 4.864300 3.500778 9.094883 23 C 7.791092 10.011369 5.071708 2.586673 8.967238 24 C 6.914263 9.165705 4.231375 3.503776 8.107665 25 C 6.054013 8.259398 2.853086 4.823024 7.319778 26 C 3.664938 4.168359 4.417827 11.335164 4.290760 27 C 4.044990 4.522711 5.181392 11.560063 4.495180 28 C 5.019370 4.951796 6.523490 12.887566 5.167337 29 C 5.614452 5.084065 7.186121 13.940760 5.634125 30 C 5.343179 4.760649 6.661416 13.763130 5.465555 31 C 4.419999 4.291784 5.338080 12.521688 4.815984 32 H 2.093354 2.143903 6.850976 10.835620 1.077113 33 H 3.225316 2.145058 6.092157 12.481570 3.138533 34 H 3.442378 5.355134 2.000824 8.161692 4.680134 35 H 5.074825 5.882975 3.315405 10.918086 6.019794 36 H 7.314379 8.950562 3.339677 7.699492 8.552008 37 H 7.502638 9.417032 4.066249 5.621255 8.734184 38 H 8.736471 10.817185 5.821773 3.478859 9.907086 39 H 7.127335 9.385027 4.867398 3.484921 8.254786 40 H 5.558568 7.739931 2.498162 5.636322 6.816464 41 H 3.978036 4.872225 4.937312 10.789234 4.539686 42 H 6.527707 5.771325 8.254912 14.950472 6.403640 43 H 6.098819 5.244472 7.413066 14.648271 6.130756 44 H 3.278370 3.906478 3.766803 10.646223 4.105059 45 H 2.597466 4.192525 2.685350 8.939311 3.799001 46 H 5.619229 7.053792 2.930239 9.537967 6.699383 47 H 6.657873 7.845105 3.443166 10.478776 7.722999 48 H 5.901307 6.797495 4.136736 11.234354 6.777239 11 12 13 14 15 11 C 0.000000 12 C 2.507360 0.000000 13 C 3.427509 1.547521 0.000000 14 C 4.698329 2.530319 1.561088 0.000000 15 C 5.861348 3.896514 2.548946 1.529035 0.000000 16 C 5.368774 2.891659 2.505621 1.499204 2.477689 17 C 7.060517 4.642848 4.775841 3.904026 4.685773 18 C 6.700224 4.260567 4.243737 3.657553 4.329431 19 C 10.727322 8.843368 8.896433 8.886589 9.195091 20 C 7.537113 5.240272 5.257095 4.914443 5.441642 21 C 8.491906 6.280327 6.499616 6.127726 6.734529 22 C 9.449858 7.358363 7.563242 7.319445 7.837170 23 C 9.558107 7.552397 7.597407 7.511985 7.871950 24 C 8.720529 6.713757 6.568103 6.564780 6.804266 25 C 7.677687 5.515860 5.315085 5.206859 5.503076 26 C 3.272728 2.526705 1.516953 2.515643 3.005979 27 C 3.981182 3.630195 2.524349 3.557408 3.574452 28 C 4.565087 4.767107 3.792880 4.698202 4.578981 29 C 4.595747 5.103917 4.332931 5.070888 5.084383 30 C 3.986693 4.385429 3.832057 4.403647 4.703564 31 C 3.275779 3.084768 2.547563 3.130463 3.707762 32 H 3.119902 4.447680 5.127572 6.640053 7.571601 33 H 1.077385 2.827518 3.678380 4.707068 5.883033 34 H 4.654262 2.617491 1.920181 2.505619 3.040400 35 H 4.649711 2.758428 2.158462 1.090123 2.155267 36 H 7.931275 5.586090 5.826747 4.937569 5.690512 37 H 8.639626 6.433592 6.789475 6.296976 7.021974 38 H 10.258852 8.218295 8.522876 8.250666 8.817375 39 H 9.046127 7.176736 6.909473 7.036084 7.136433 40 H 7.163491 5.034883 4.597810 4.575969 4.721524 41 H 4.473048 3.882916 2.718405 3.785088 3.665250 42 H 5.419009 6.150845 5.412222 6.114682 6.041471 43 H 4.456202 5.044368 4.676094 5.090872 5.453869 44 H 2.652337 1.086915 2.180317 2.667414 4.136883 45 H 3.278862 1.087614 2.157078 2.840370 4.205728 46 H 6.162169 4.167307 2.765527 2.155747 1.088108 47 H 6.755903 4.689108 3.499556 2.165749 1.088609 48 H 5.811957 4.236232 2.803384 2.164743 1.088521 16 17 18 19 20 16 C 0.000000 17 C 2.425435 0.000000 18 C 2.222725 1.367118 0.000000 19 C 7.717315 6.598364 5.686001 0.000000 20 C 3.585966 2.530413 1.466128 4.219963 0.000000 21 C 4.711247 3.019620 2.496136 3.709492 1.398126 22 C 5.962314 4.395021 3.763735 2.447153 2.416610 23 C 6.306105 5.195230 4.258194 1.427814 2.792150 24 C 5.521640 4.933348 3.752467 2.448198 2.416547 25 C 4.141329 3.755954 2.478178 3.711436 1.397558 26 C 3.835284 6.192547 5.728370 10.280491 6.744737 27 C 4.832366 7.195245 6.543247 10.566931 7.381518 28 C 6.074936 8.472298 7.886906 11.912236 8.757573 29 C 6.521100 8.908591 8.512390 12.927009 9.528661 30 C 5.824393 8.126213 7.909242 12.702029 9.051172 31 C 4.494965 6.773398 6.557932 11.442299 7.716972 32 H 7.040810 8.460859 7.687550 10.045363 7.982068 33 H 5.484429 7.207149 7.029398 11.452493 8.018938 34 H 2.503689 4.249169 3.238101 7.107393 3.831012 35 H 2.116732 4.256113 4.324789 9.777397 5.690246 36 H 3.480458 1.076065 2.205432 6.594062 2.930695 37 H 4.818631 2.727055 2.719887 4.572742 2.154107 38 H 6.849546 5.056595 4.635723 2.664706 3.396887 39 H 6.160059 5.870243 4.619163 2.667097 3.396614 40 H 3.756527 4.022617 2.673782 4.583945 2.142630 41 H 4.855599 7.115960 6.286977 9.838403 6.944305 42 H 7.578626 9.968363 9.584689 13.950812 10.597627 43 H 6.467091 8.670239 8.595594 13.570119 9.808201 44 H 3.050033 4.666209 4.601778 9.546223 5.746375 45 H 2.622240 3.920575 3.444750 7.860301 4.306706 46 H 2.745920 4.790732 4.148702 8.479614 5.022637 47 H 2.699817 4.528667 4.396429 9.376051 5.559633 48 H 3.427208 5.715109 5.378346 10.156661 6.479539 21 22 23 24 25 21 C 0.000000 22 C 1.381190 0.000000 23 C 2.404692 1.398182 0.000000 24 C 2.780703 2.419200 1.397002 0.000000 25 C 2.407890 2.781518 2.405204 1.382443 0.000000 26 C 8.008628 9.052764 9.017743 7.918778 6.707036 27 C 8.709718 9.628001 9.397375 8.182368 7.087658 28 C 10.086662 11.010049 10.762477 9.529152 8.453917 29 C 10.814526 11.835017 11.716646 10.543614 9.390968 30 C 10.265693 11.379816 11.422197 10.347638 9.113886 31 C 8.907837 10.040956 10.137840 9.112573 7.851843 32 H 8.858596 9.422700 9.182311 8.334272 7.699291 33 H 8.961392 10.015021 10.224319 9.410412 8.284775 34 H 5.160098 6.037562 5.864494 4.736802 3.560947 35 H 6.795154 8.058819 8.379445 7.517121 6.145401 36 H 2.916709 4.237779 5.262671 5.277191 4.282571 37 H 1.081016 2.127759 3.379977 3.861523 3.391670 38 H 2.141474 1.080263 2.149756 3.396648 3.861746 39 H 3.861010 3.396982 2.148862 1.080323 2.142165 40 H 3.384526 3.861289 3.385830 2.138478 1.079811 41 H 8.295899 9.102053 8.738137 7.466448 6.469365 42 H 11.889762 12.901731 12.757887 11.565369 10.431836 43 H 10.970724 12.135164 12.263266 11.239257 9.975605 44 H 6.684615 7.860697 8.214244 7.473540 6.227651 45 H 5.272808 6.327771 6.569637 5.823440 4.659916 46 H 6.378902 7.352429 7.219133 6.058148 4.837210 47 H 6.762242 7.903111 8.039495 7.064899 5.763268 48 H 7.788766 8.875942 8.857969 7.737033 6.466406 26 27 28 29 30 26 C 0.000000 27 C 1.390831 0.000000 28 C 2.398669 1.382637 0.000000 29 C 2.816004 2.424456 1.382402 0.000000 30 C 2.437059 2.783415 2.377713 1.387741 0.000000 31 C 1.389666 2.373266 2.711976 2.385189 1.380090 32 H 5.181745 5.180941 5.779414 6.344452 6.338969 33 H 3.342025 4.227683 4.649679 4.372827 3.509430 34 H 3.183088 3.590490 4.972504 5.854348 5.616027 35 H 2.705281 3.936287 4.873889 4.942803 4.030344 36 H 7.236061 8.264059 9.534158 9.935149 9.104450 37 H 8.300914 9.139950 10.498519 11.110134 10.438082 38 H 10.025124 10.647482 12.030107 12.822246 12.318445 39 H 8.150062 8.232118 9.531588 10.640873 10.584580 40 H 5.895688 6.155875 7.503046 8.495365 8.314883 41 H 2.140505 1.078107 2.142620 3.396487 3.861428 42 H 3.895348 3.394917 2.139075 1.079620 2.158982 43 H 3.399951 3.862731 3.372361 2.159790 1.079918 44 H 2.887048 4.182833 5.160684 5.220578 4.249731 45 H 3.444861 4.433492 5.670134 6.125272 5.452815 46 H 3.358772 3.616311 4.722409 5.487675 5.324191 47 H 3.998521 4.617766 5.529836 5.916740 5.450010 48 H 2.664969 3.043883 3.801505 4.218582 3.952275 31 32 33 34 35 31 C 0.000000 32 H 5.782168 0.000000 33 H 2.898703 4.150031 0.000000 34 H 4.418091 5.321204 5.201399 0.000000 35 H 2.795662 7.019470 4.411428 3.510844 0.000000 36 H 7.755417 9.305969 8.051028 5.284315 5.197103 37 H 9.062605 9.270849 9.010042 5.696348 6.813377 38 H 10.965444 10.214830 10.806075 7.061202 8.929466 39 H 9.421155 8.377950 9.799341 5.004124 8.048934 40 H 7.109898 7.214131 7.776649 2.757872 5.594432 41 H 3.357562 5.079133 4.920322 3.149798 4.414850 42 H 3.376605 7.035286 5.145691 6.903100 5.940866 43 H 2.128547 7.024365 3.755889 6.533607 4.520431 44 H 2.960250 5.149452 2.561745 3.526758 2.457236 45 H 4.131973 4.662818 3.720337 2.376896 3.251674 46 H 4.350946 7.430178 6.361602 2.580599 3.053535 47 H 4.501814 8.585949 6.690346 3.872163 2.514200 48 H 3.200419 7.618772 5.750686 3.676106 2.478301 36 37 38 39 40 36 H 0.000000 37 H 2.285519 0.000000 38 H 4.695575 2.453651 0.000000 39 H 6.289848 4.941796 4.287094 0.000000 40 H 4.751502 4.282667 4.941533 2.469862 0.000000 41 H 8.189309 8.838388 10.145715 7.411880 5.486310 42 H 10.990189 12.188684 13.893594 11.624273 9.516750 43 H 9.595346 11.057439 13.039459 11.530443 9.222844 44 H 5.530043 6.669940 8.655862 8.027594 5.828020 45 H 4.820999 5.436288 7.164892 6.365096 4.329153 46 H 5.807298 6.823209 8.377551 6.277480 3.951206 47 H 5.430440 6.961551 8.835656 7.470160 5.093134 48 H 6.718876 8.081422 9.867775 7.989214 5.617563 41 42 43 44 45 41 H 0.000000 42 H 4.275957 0.000000 43 H 4.940798 2.519958 0.000000 44 H 4.640687 6.230013 4.702359 0.000000 45 H 4.474191 7.182169 6.118647 1.768822 0.000000 46 H 3.381384 6.440301 6.187138 4.648041 4.319594 47 H 4.731526 6.821254 6.075753 4.775021 4.899863 48 H 3.324839 5.108659 4.707638 4.427691 4.771245 46 47 48 46 H 0.000000 47 H 1.770500 0.000000 48 H 1.767577 1.767907 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393538 0.0703435 0.0656477 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.7178119643 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.6779891196 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65150.chk" B after Tr= -0.001083 0.000113 0.000053 Rot= 1.000000 0.000001 -0.000013 0.000027 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 3562 3313. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2730 376. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54787828 A.U. after 7 cycles NFock= 7 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 -0.000004810 0.000025131 0.000012443 2 9 0.000012166 -0.000003094 -0.000011057 3 9 0.000022694 -0.000007965 -0.000012366 4 8 0.000008667 -0.000006043 -0.000019457 5 7 0.000006184 0.000058609 -0.000008828 6 7 0.000003654 -0.000008990 0.000004980 7 7 0.000016449 0.000023778 -0.000018495 8 7 -0.000011865 0.000008403 -0.000002782 9 7 0.000009472 -0.000008404 0.000006184 10 6 -0.000006866 -0.000022075 0.000023140 11 6 0.000003017 -0.000023937 0.000001825 12 6 -0.000018138 -0.000030232 -0.000003003 13 6 -0.000005284 0.000036427 -0.000010631 14 6 -0.000039661 -0.000028070 -0.000016799 15 6 0.000019911 0.000008664 0.000002687 16 6 0.000036397 -0.000017611 -0.000011413 17 6 -0.000004842 -0.000014297 -0.000018068 18 6 0.000002517 0.000005151 0.000016328 19 6 -0.000015533 0.000005050 -0.000004189 20 6 0.000000339 0.000000287 0.000001368 21 6 -0.000008842 0.000001025 -0.000012922 22 6 0.000016040 -0.000011595 0.000015232 23 6 -0.000011220 0.000004596 -0.000008708 24 6 0.000015163 -0.000011885 0.000007839 25 6 -0.000009884 0.000010315 0.000000647 26 6 -0.000000313 -0.000009617 0.000015227 27 6 0.000001949 0.000010257 -0.000008595 28 6 -0.000018272 0.000003704 0.000036909 29 6 -0.000005668 0.000004420 -0.000003558 30 6 0.000003338 0.000004388 -0.000011867 31 6 -0.000008902 -0.000006712 0.000018785 32 1 -0.000000246 0.000002290 -0.000000975 33 1 0.000000267 -0.000001527 0.000009954 34 1 -0.000001324 0.000001995 0.000009286 35 1 0.000004106 -0.000005380 0.000006162 36 1 -0.000000691 0.000001734 -0.000003509 37 1 0.000000614 -0.000006479 -0.000000364 38 1 -0.000002408 -0.000000461 -0.000005350 39 1 -0.000006706 0.000000734 0.000000182 40 1 -0.000002044 -0.000000199 0.000001080 41 1 0.000004567 -0.000006432 -0.000005387 42 1 -0.000001072 0.000002276 0.000000797 43 1 0.000003325 0.000000436 -0.000000535 44 1 0.000002377 0.000001955 0.000014922 45 1 0.000007439 0.000006479 -0.000004032 46 1 -0.000007882 -0.000002699 -0.000002087 47 1 -0.000006500 0.000001467 -0.000003140 48 1 -0.000001679 0.000004135 0.000002138 ------------------------------------------------------------------- Cartesian Forces: Max 0.000058609 RMS 0.000012822 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000035012 RMS 0.000007262 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= -1.14D-07 DEPred=-1.26D-07 R= 9.11D-01 Trust test= 9.11D-01 RLast= 4.79D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 1 0 1 1 -1 0 0 Eigenvalues --- 0.00155 0.00386 0.00507 0.00785 0.01000 Eigenvalues --- 0.01113 0.01227 0.01383 0.01687 0.01766 Eigenvalues --- 0.01804 0.01844 0.01887 0.01931 0.02112 Eigenvalues --- 0.02124 0.02185 0.02191 0.02220 0.02227 Eigenvalues --- 0.02229 0.02251 0.02256 0.02260 0.02263 Eigenvalues --- 0.02281 0.02299 0.02303 0.02315 0.02320 Eigenvalues --- 0.02331 0.02394 0.02467 0.02546 0.02581 Eigenvalues --- 0.02986 0.03931 0.04592 0.04991 0.05343 Eigenvalues --- 0.05499 0.05611 0.05708 0.05889 0.06353 Eigenvalues --- 0.07167 0.07994 0.08263 0.09633 0.12783 Eigenvalues --- 0.15727 0.15798 0.15900 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16003 Eigenvalues --- 0.16008 0.16015 0.16153 0.16288 0.17258 Eigenvalues --- 0.18953 0.19625 0.21283 0.22041 0.22388 Eigenvalues --- 0.22571 0.22904 0.23448 0.23542 0.23784 Eigenvalues --- 0.24405 0.24585 0.24745 0.24943 0.24987 Eigenvalues --- 0.25002 0.25112 0.25821 0.26443 0.27262 Eigenvalues --- 0.29437 0.29788 0.30028 0.30906 0.31149 Eigenvalues --- 0.31648 0.33510 0.34778 0.34980 0.34989 Eigenvalues --- 0.35042 0.35098 0.35174 0.35762 0.35831 Eigenvalues --- 0.35950 0.35975 0.35995 0.36007 0.36045 Eigenvalues --- 0.36241 0.36277 0.36472 0.36497 0.37239 Eigenvalues --- 0.39105 0.40096 0.41452 0.42166 0.42912 Eigenvalues --- 0.43679 0.44362 0.45123 0.46099 0.47100 Eigenvalues --- 0.47232 0.47371 0.47589 0.47912 0.48198 Eigenvalues --- 0.48378 0.48873 0.49742 0.50180 0.52765 Eigenvalues --- 0.53062 0.53526 0.54471 0.56543 0.60327 Eigenvalues --- 0.64422 0.68262 1.28682 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-1.48873022D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.54454 -0.30642 -0.14992 0.00099 -0.18667 RFO-DIIS coefs: 0.02469 0.01462 0.01125 0.01615 0.03076 Iteration 1 RMS(Cart)= 0.00079596 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27538 0.00001 0.00005 -0.00002 0.00003 3.27541 R2 3.23740 -0.00001 -0.00004 0.00001 -0.00003 3.23737 R3 2.56538 -0.00002 -0.00002 -0.00001 -0.00004 2.56534 R4 2.53472 0.00003 -0.00001 0.00004 0.00003 2.53475 R5 2.65000 0.00001 -0.00003 0.00002 -0.00001 2.65000 R6 1.83392 0.00001 -0.00001 0.00002 0.00001 1.83393 R7 2.54772 0.00000 0.00002 -0.00004 -0.00001 2.54771 R8 2.54100 -0.00002 -0.00001 -0.00001 -0.00002 2.54098 R9 2.72088 0.00003 0.00001 0.00005 0.00006 2.72094 R10 2.49168 -0.00001 -0.00001 -0.00001 -0.00002 2.49166 R11 2.56298 0.00001 0.00004 0.00001 0.00005 2.56303 R12 2.48687 0.00002 0.00004 -0.00001 0.00003 2.48689 R13 2.45784 -0.00000 -0.00000 0.00001 0.00000 2.45785 R14 2.60043 0.00001 0.00003 0.00001 0.00004 2.60046 R15 2.18993 0.00001 0.00002 -0.00000 0.00002 2.18995 R16 2.03545 -0.00000 0.00001 -0.00001 -0.00000 2.03544 R17 2.03596 -0.00000 -0.00001 0.00001 -0.00000 2.03596 R18 2.92439 0.00001 0.00004 -0.00001 0.00004 2.92443 R19 2.05397 -0.00000 -0.00004 0.00002 -0.00002 2.05395 R20 2.05529 -0.00001 -0.00001 -0.00000 -0.00001 2.05528 R21 2.95003 0.00002 0.00011 0.00003 0.00014 2.95016 R22 2.86663 -0.00002 0.00008 -0.00012 -0.00004 2.86658 R23 2.88946 -0.00001 -0.00003 -0.00001 -0.00004 2.88941 R24 2.83309 -0.00000 -0.00002 -0.00000 -0.00002 2.83307 R25 2.06003 -0.00001 -0.00004 0.00001 -0.00004 2.06000 R26 2.05623 -0.00000 0.00000 -0.00001 -0.00001 2.05621 R27 2.05717 0.00000 -0.00004 0.00004 0.00000 2.05718 R28 2.05701 -0.00000 0.00001 -0.00002 -0.00000 2.05700 R29 2.58348 -0.00000 0.00001 -0.00001 0.00001 2.58349 R30 2.03347 -0.00000 0.00001 -0.00002 -0.00001 2.03346 R31 2.77058 0.00001 0.00001 0.00003 0.00003 2.77061 R32 2.69818 0.00000 -0.00007 0.00005 -0.00003 2.69815 R33 2.64207 -0.00000 0.00007 -0.00005 0.00002 2.64210 R34 2.64100 -0.00001 0.00009 -0.00007 0.00002 2.64102 R35 2.61007 0.00001 -0.00003 0.00005 0.00002 2.61009 R36 2.04282 -0.00000 -0.00002 0.00000 -0.00002 2.04280 R37 2.64218 -0.00001 0.00008 -0.00008 0.00000 2.64218 R38 2.04140 -0.00000 0.00000 -0.00002 -0.00001 2.04139 R39 2.63995 -0.00000 0.00004 -0.00004 -0.00000 2.63995 R40 2.61244 0.00001 -0.00003 0.00005 0.00002 2.61246 R41 2.04152 -0.00001 0.00001 -0.00002 -0.00001 2.04150 R42 2.04055 -0.00000 -0.00001 -0.00000 -0.00001 2.04053 R43 2.62829 0.00000 0.00005 -0.00002 0.00002 2.62831 R44 2.62609 -0.00000 -0.00002 0.00000 -0.00002 2.62607 R45 2.61281 -0.00002 0.00002 -0.00005 -0.00003 2.61278 R46 2.03733 0.00001 0.00000 0.00001 0.00002 2.03734 R47 2.61236 0.00001 0.00004 -0.00001 0.00003 2.61239 R48 2.62245 -0.00001 -0.00003 0.00000 -0.00003 2.62242 R49 2.04019 -0.00000 0.00001 -0.00001 0.00001 2.04019 R50 2.60799 0.00001 0.00002 0.00001 0.00003 2.60802 R51 2.04075 -0.00000 -0.00001 -0.00000 -0.00001 2.04074 A1 1.56131 -0.00000 0.00001 -0.00002 -0.00002 1.56129 A2 1.86098 -0.00001 0.00000 0.00002 0.00003 1.86100 A3 1.91582 0.00001 -0.00007 0.00008 0.00001 1.91583 A4 2.12359 -0.00004 0.00004 -0.00013 -0.00008 2.12350 A5 2.24119 0.00003 0.00004 0.00003 0.00007 2.24126 A6 1.78270 -0.00000 0.00017 -0.00017 -0.00000 1.78270 A7 1.78447 -0.00001 0.00011 -0.00015 -0.00004 1.78444 A8 1.95909 0.00000 -0.00007 0.00007 0.00000 1.95909 A9 2.01391 0.00001 -0.00018 0.00019 0.00001 2.01393 A10 2.12028 0.00000 0.00009 -0.00008 0.00002 2.12030 A11 2.14896 -0.00001 0.00009 -0.00012 -0.00003 2.14893 A12 1.92783 0.00000 -0.00002 0.00004 0.00001 1.92784 A13 2.13779 -0.00001 -0.00011 0.00001 -0.00010 2.13769 A14 2.21751 0.00000 0.00013 -0.00004 0.00009 2.21760 A15 1.97339 0.00001 -0.00005 0.00003 -0.00002 1.97337 A16 1.88235 0.00000 0.00009 -0.00005 0.00004 1.88239 A17 1.88209 -0.00001 0.00005 -0.00011 -0.00005 1.88203 A18 1.92842 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3.13989 0.00000 0.00001 0.00004 0.00005 3.13994 D117 -0.00561 -0.00000 0.00001 -0.00004 -0.00003 -0.00564 D118 3.13155 -0.00000 0.00006 -0.00008 -0.00002 3.13152 D119 -3.14015 0.00000 -0.00006 0.00005 -0.00001 -3.14017 D120 -0.00300 0.00000 -0.00001 0.00001 -0.00001 -0.00300 D121 3.12000 0.00000 -0.00001 -0.00000 -0.00002 3.11998 D122 0.00155 -0.00000 0.00008 -0.00010 -0.00002 0.00154 D123 -0.01727 0.00000 -0.00007 0.00004 -0.00002 -0.01729 D124 -3.13571 -0.00000 0.00003 -0.00005 -0.00002 -3.13573 Item Value Threshold Converged? Maximum Force 0.000035 0.000002 NO RMS Force 0.000007 0.000001 NO Maximum Displacement 0.004869 0.000006 NO RMS Displacement 0.000796 0.000004 NO Predicted change in Energy=-7.237054D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900675 8.086551 6.690700 2 9 0 -1.728033 11.013990 3.034394 3 9 0 2.310254 9.220779 -0.088033 4 8 0 1.183534 8.321388 4.466029 5 7 0 1.081288 11.277045 4.991182 6 7 0 2.353167 11.066716 5.385764 7 7 0 2.185997 13.001894 4.228719 8 7 0 -0.472976 7.321938 6.508458 9 7 0 3.561681 4.011442 12.045305 10 6 0 2.971497 12.127759 4.905784 11 6 0 1.003861 12.428055 4.300385 12 6 0 0.044265 10.308300 5.234716 13 6 0 0.064523 9.132547 4.228694 14 6 0 -1.251056 8.306935 4.386291 15 6 0 -1.242576 7.077067 3.477869 16 6 0 -1.419219 7.882741 5.814356 17 6 0 -2.169405 7.366174 8.062250 18 6 0 -0.873326 7.025881 7.791320 19 6 0 2.811990 4.524767 11.325970 20 6 0 0.072063 6.388840 8.713276 21 6 0 -0.185080 6.324878 10.086074 22 6 0 0.707070 5.713288 10.944991 23 6 0 1.886180 5.155937 10.441033 24 6 0 2.156967 5.220788 9.072062 25 6 0 1.255487 5.832035 8.220659 26 6 0 0.181792 9.636713 2.802812 27 6 0 1.216376 9.197828 1.983389 28 6 0 1.304477 9.659823 0.683218 29 6 0 0.395315 10.553662 0.148840 30 6 0 -0.638064 11.003000 0.958783 31 6 0 -0.722645 10.538850 2.255743 32 1 0 4.027177 12.279656 5.056227 33 1 0 0.077950 12.795190 3.889706 34 1 0 1.035453 7.887254 5.321261 35 1 0 -2.083805 8.956139 4.115389 36 1 0 -2.727818 7.216076 8.969747 37 1 0 -1.082465 6.771065 10.491274 38 1 0 0.503688 5.669871 12.005040 39 1 0 3.069068 4.790631 8.684611 40 1 0 1.457666 5.877776 7.160939 41 1 0 1.946231 8.504797 2.369850 42 1 0 0.501672 10.890476 -0.871371 43 1 0 -1.373122 11.708339 0.600452 44 1 0 -0.910805 10.825706 5.196106 45 1 0 0.188487 9.910779 6.236750 46 1 0 -0.382941 6.452428 3.712000 47 1 0 -2.150464 6.492912 3.617784 48 1 0 -1.180062 7.376311 2.433159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828412 0.000000 3 F 8.625050 5.410445 0.000000 4 O 4.656724 4.216267 4.776806 0.000000 5 N 5.378071 3.433730 5.615782 3.003689 0.000000 6 N 6.179571 4.710405 5.776832 3.122624 1.348188 7 N 7.489738 4.549484 5.739915 4.792535 2.185597 8 N 2.551778 5.222599 7.407136 2.813262 4.512287 9 N 9.329542 12.578286 13.263527 9.037514 10.426024 10 C 7.348448 5.179591 5.816011 4.228316 2.074583 11 C 6.309332 3.326493 5.590303 4.113932 1.344627 12 C 3.965946 2.912122 5.886346 2.415913 1.439859 13 C 3.993492 2.859971 4.866747 1.402317 2.492803 14 C 2.842554 3.063214 5.791167 2.435938 3.824562 15 C 3.753750 3.991454 5.471175 2.900138 5.032919 16 C 1.733272 4.198604 7.108974 2.963903 4.295515 17 C 1.713140 6.227416 9.483355 5.008736 5.940823 18 C 2.539002 6.266090 8.777070 4.119050 5.452860 19 C 8.173529 11.466126 12.352478 8.007808 9.419029 20 C 3.976205 7.542020 9.512750 4.796793 6.226321 21 C 4.691110 8.607826 10.868550 6.119155 7.217033 22 C 6.061946 9.828770 11.687613 7.000440 8.157406 23 C 6.750369 10.111262 11.294424 6.798123 8.235089 24 C 6.281976 9.225391 9.996538 5.637095 7.381661 25 C 4.969638 7.915263 9.034959 4.505475 6.333088 26 C 5.198104 2.365999 3.613909 2.345178 2.879018 27 C 6.351680 3.615606 2.342623 2.633007 3.658991 28 C 7.499889 4.069142 1.341333 4.014435 4.606926 29 C 7.729562 3.612054 2.345138 4.923663 4.943897 30 C 6.817621 2.344422 3.600655 4.775985 4.392211 31 C 5.516016 1.357520 4.053279 3.665518 3.358830 32 H 8.261282 6.229941 6.226393 4.909433 3.112511 33 H 6.236109 2.676902 5.794997 4.644283 2.127134 34 H 4.172312 4.758476 5.715231 0.970475 3.406132 35 H 2.838254 2.351569 6.086587 3.346843 4.021371 36 H 2.445743 7.117031 10.556722 6.066619 6.843226 37 H 4.413700 8.603733 11.376879 6.621316 7.432139 38 H 6.758124 10.677671 12.732440 8.020562 8.998234 39 H 7.104689 9.678188 9.857043 5.815318 7.724393 40 H 4.908661 7.318315 8.028086 3.648140 5.831090 41 H 6.506703 4.498654 2.585794 2.238149 3.912143 42 H 8.753450 4.499094 2.583113 5.962632 5.903805 43 H 7.248579 2.555809 4.497690 5.740262 5.048629 44 H 3.700861 2.318687 6.393210 3.345277 2.052836 45 H 3.616186 3.891684 6.706778 2.579096 2.053099 46 H 4.228711 4.803777 5.418240 2.552531 5.201654 47 H 3.541937 4.578093 6.408770 3.895944 5.934506 48 H 4.646678 3.727528 4.684097 3.257655 5.183909 6 7 8 9 10 6 N 0.000000 7 N 2.260888 0.000000 8 N 4.823991 6.673024 0.000000 9 N 9.776854 11.992487 7.608845 0.000000 10 C 1.318531 1.356296 6.126081 10.825695 0.000000 11 C 2.202708 1.316006 5.755785 11.720308 2.080451 12 C 2.434962 3.585317 3.287600 9.920018 3.462270 13 C 3.212120 4.412765 2.960495 9.977737 4.228503 14 C 4.648200 5.820722 2.465607 10.013700 5.718262 15 C 5.699713 6.886397 3.136355 10.289797 6.731036 16 C 4.955026 6.458913 1.300636 8.866851 6.174469 17 C 6.427382 8.088685 2.300890 7.743661 7.685365 18 C 5.703095 7.600283 1.376105 6.844890 7.009860 19 C 8.848370 11.073595 6.467116 1.158871 9.952372 20 C 6.177240 8.265135 2.455394 5.378835 7.472543 21 C 7.142873 9.193103 3.725097 4.819625 8.394808 22 C 7.891377 10.020944 4.864472 3.500825 9.096433 23 C 7.791734 10.012081 5.071718 2.586669 8.967898 24 C 6.913910 9.165393 4.231252 3.503700 8.107255 25 C 6.053380 8.258832 2.852898 4.822967 7.319100 26 C 3.664890 4.168272 4.417999 11.335388 4.290717 27 C 4.044898 4.522454 5.181614 11.560329 4.495035 28 C 5.019267 4.951474 6.523685 12.887831 5.167178 29 C 5.614427 5.083876 7.186286 13.941033 5.634094 30 C 5.343191 4.760607 6.661558 13.763383 5.465604 31 C 4.419989 4.291786 5.338206 12.521903 4.816019 32 H 2.093354 2.143908 6.851228 10.836386 1.077111 33 H 3.225279 2.145115 6.092443 12.482163 3.138549 34 H 3.442311 5.355085 2.001094 8.161894 4.680039 35 H 5.074949 5.883212 3.315443 10.918109 6.019964 36 H 7.313601 8.949783 3.339680 7.699774 8.551176 37 H 7.504826 9.419430 4.066664 5.621265 8.736502 38 H 8.738496 10.819421 5.821993 3.478984 9.909280 39 H 7.126299 9.384009 4.867159 3.484834 8.253635 40 H 5.556821 7.738309 2.497742 5.636233 6.814667 41 H 3.978035 4.872039 4.937590 10.789548 4.539602 42 H 6.527697 5.771131 8.255076 14.950762 6.403626 43 H 6.098862 5.244515 7.413185 14.648521 6.130865 44 H 3.278348 3.906637 3.767008 10.646542 4.105105 45 H 2.597346 4.192520 2.685787 8.939794 3.798896 46 H 5.619558 7.054215 2.929903 9.537422 6.699758 47 H 6.657937 7.845060 3.443435 10.478998 7.723012 48 H 5.900904 6.797174 4.136544 11.233870 6.776841 11 12 13 14 15 11 C 0.000000 12 C 2.507422 0.000000 13 C 3.427516 1.547541 0.000000 14 C 4.698475 2.530443 1.561160 0.000000 15 C 5.861406 3.896580 2.548969 1.529012 0.000000 16 C 5.368734 2.891557 2.505559 1.499196 2.477799 17 C 7.060020 4.642347 4.775632 3.903981 4.686059 18 C 6.700294 4.260571 4.243808 3.657595 4.329530 19 C 10.728007 8.843807 8.896715 8.886635 9.194913 20 C 7.537505 5.240546 5.257325 4.914522 5.441638 21 C 8.493324 6.281395 6.500323 6.127999 6.734424 22 C 9.451295 7.359394 7.563917 7.319686 7.837023 23 C 9.558753 7.552829 7.597698 7.512053 7.871818 24 C 8.720279 6.713532 6.567983 6.564706 6.804239 25 C 7.677197 5.515420 5.314843 5.206752 5.503134 26 C 3.272630 2.526677 1.516930 2.515705 3.006046 27 C 3.980955 3.630169 2.524366 3.557507 3.574569 28 C 4.564797 4.767052 3.792876 4.698277 4.579102 29 C 4.595541 5.103879 4.332921 5.070929 5.084470 30 C 3.986603 4.385406 3.832041 4.403673 4.703634 31 C 3.275741 3.084735 2.547520 3.130479 3.707811 32 H 3.119898 4.447662 5.127547 6.640111 7.571555 33 H 1.077384 2.827509 3.678321 4.707153 5.883054 34 H 4.654252 2.617519 1.920199 2.505679 3.040381 35 H 4.649957 2.758606 2.158534 1.090103 2.155229 36 H 7.930517 5.585405 5.826458 4.937496 5.690870 37 H 8.641840 6.435289 6.790588 6.297470 7.021903 38 H 10.260845 8.219694 8.523763 8.250973 8.817159 39 H 9.045262 7.176063 6.909032 7.035866 7.136402 40 H 7.162043 5.033644 4.597003 4.575659 4.721717 41 H 4.472916 3.882983 2.718492 3.785212 3.665325 42 H 5.418800 6.150809 5.412215 6.114716 6.041554 43 H 4.456180 5.044353 4.676074 5.090877 5.453920 44 H 2.652505 1.086903 2.180352 2.667542 4.136992 45 H 3.278875 1.087609 2.157150 2.840563 4.205864 46 H 6.162591 4.167603 2.765906 2.155803 1.088101 47 H 6.755859 4.689188 3.499578 2.165690 1.088610 48 H 5.811727 4.236066 2.803088 2.164677 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.425417 0.000000 18 C 2.222745 1.367122 0.000000 19 C 7.717319 6.598466 5.686024 0.000000 20 C 3.586001 2.530453 1.466146 4.219969 0.000000 21 C 4.711434 3.019554 2.496194 3.709470 1.398137 22 C 5.962470 4.395035 3.763800 2.447124 2.416641 23 C 6.306130 5.195337 4.258233 1.427800 2.792170 24 C 5.521571 4.933547 3.752510 2.448183 2.416588 25 C 4.141225 3.756136 2.478194 3.711416 1.397568 26 C 3.835238 6.192347 5.728432 10.280766 6.744947 27 C 4.832404 7.195208 6.543414 10.567275 7.381819 28 C 6.074958 8.472236 7.887052 11.912579 8.757854 29 C 6.521075 8.908419 8.512473 12.927340 9.528893 30 C 5.824328 8.125931 7.909259 12.702320 9.051349 31 C 4.494870 6.773073 6.557917 11.442546 7.717116 32 H 7.040657 8.460267 7.687510 10.046126 7.982397 33 H 5.484336 7.206590 7.029398 11.453073 8.019238 34 H 2.503713 4.249195 3.238301 7.107667 3.831335 35 H 2.116682 4.255940 4.324768 9.777440 5.690286 36 H 3.480426 1.076060 2.205449 6.594270 2.930773 37 H 4.819003 2.726857 2.720004 4.572674 2.154137 38 H 6.849740 5.056526 4.635770 2.664706 3.396899 39 H 6.159889 5.870464 4.619175 2.667123 3.396635 40 H 3.756280 4.022851 2.673770 4.583919 2.142623 41 H 4.855701 7.116062 6.287243 9.838814 6.944698 42 H 7.578604 9.968196 9.584776 13.951162 10.597865 43 H 6.467002 8.669884 8.595568 13.570394 9.808341 44 H 3.049879 4.665536 4.601653 9.546531 5.746503 45 H 2.622227 3.920092 3.444818 7.860792 4.307063 46 H 2.745827 4.790726 4.148515 8.479150 5.022333 47 H 2.700235 4.529484 4.396992 9.376336 5.560081 48 H 3.427267 5.715380 5.378362 10.156272 6.479413 21 22 23 24 25 21 C 0.000000 22 C 1.381200 0.000000 23 C 2.404691 1.398183 0.000000 24 C 2.780722 2.419218 1.397001 0.000000 25 C 2.407883 2.781519 2.405191 1.382453 0.000000 26 C 8.009291 9.053412 9.018022 7.918662 6.706822 27 C 8.710420 9.628693 9.397727 8.182350 7.087569 28 C 10.087335 11.010722 10.762821 9.529138 8.453838 29 C 10.815179 11.835679 11.716969 10.543569 9.390842 30 C 10.266326 11.380456 11.422479 10.347534 9.113685 31 C 8.908458 10.041572 10.138082 9.112418 7.851582 32 H 8.860127 9.424322 9.182994 8.333801 7.698553 33 H 8.962650 10.016295 10.224860 9.410137 8.284279 34 H 5.160829 6.038237 5.864801 4.736702 3.560737 35 H 6.795422 8.059065 8.379504 7.517020 6.145253 36 H 2.916494 4.237737 5.262873 5.277571 4.282922 37 H 1.081004 2.127719 3.379943 3.861533 3.391679 38 H 2.141463 1.080256 2.149774 3.396669 3.861740 39 H 3.861022 3.397005 2.148881 1.080316 2.142160 40 H 3.384513 3.861282 3.385808 2.138468 1.079803 41 H 8.296664 9.102806 8.738562 7.466510 6.469370 42 H 11.890412 12.902398 12.758224 11.565346 10.431734 43 H 10.971331 12.135787 12.263526 11.239129 9.975374 44 H 6.685501 7.861553 8.214540 7.473243 6.227158 45 H 5.274043 6.328933 6.570136 5.823222 4.659457 46 H 6.378419 7.351912 7.218704 6.057915 4.837079 47 H 6.762377 7.903245 8.039822 7.065508 5.764002 48 H 7.788621 8.875708 8.857650 7.736736 6.466208 26 27 28 29 30 26 C 0.000000 27 C 1.390842 0.000000 28 C 2.398673 1.382622 0.000000 29 C 2.816018 2.424458 1.382420 0.000000 30 C 2.437077 2.783417 2.377715 1.387727 0.000000 31 C 1.389655 2.373252 2.711964 2.385182 1.380106 32 H 5.181700 5.180792 5.779258 6.344440 6.339036 33 H 3.341870 4.227419 4.649350 4.372556 3.509263 34 H 3.183070 3.590505 4.972506 5.854353 5.616026 35 H 2.705359 3.936373 4.873954 4.942836 4.030380 36 H 7.235772 8.263971 9.534037 9.934880 9.104032 37 H 8.301971 9.141004 10.499541 11.111157 10.439116 38 H 10.025989 10.648375 12.030986 12.823129 12.319320 39 H 8.149628 8.231782 9.531269 10.640529 10.584175 40 H 5.894975 6.155322 7.502547 8.494824 8.314249 41 H 2.140546 1.078115 2.142582 3.396479 3.861439 42 H 3.895364 3.394924 2.139100 1.079623 2.158964 43 H 3.399967 3.862730 3.372359 2.159769 1.079914 44 H 2.887096 4.182874 5.160708 5.220618 4.249791 45 H 3.444863 4.433501 5.670108 6.125253 5.452803 46 H 3.359348 3.617062 4.723165 5.488344 5.324753 47 H 3.998384 4.617730 5.529703 5.916439 5.449635 48 H 2.664715 3.043539 3.801270 4.218469 3.952267 31 32 33 34 35 31 C 0.000000 32 H 5.782208 0.000000 33 H 2.898596 4.150053 0.000000 34 H 4.418062 5.321076 5.201345 0.000000 35 H 2.795714 7.019618 4.411624 3.510899 0.000000 36 H 7.754960 9.305130 8.050197 5.284330 5.196861 37 H 9.063644 9.273228 9.012067 5.697410 6.813893 38 H 10.966296 10.217154 10.807870 7.062043 8.929796 39 H 9.420693 8.376672 9.798513 5.003677 8.048686 40 H 7.109171 7.212231 7.775294 2.756933 5.594078 41 H 3.357573 5.079027 4.920152 3.149873 4.414952 42 H 3.376601 7.035298 5.145418 6.903112 5.940886 43 H 2.128570 7.024497 3.755801 6.533602 4.520449 44 H 2.960308 5.149485 2.561871 3.526767 2.457470 45 H 4.131955 4.662698 3.720304 2.376998 3.251894 46 H 4.351429 7.430524 6.361967 2.580753 3.053560 47 H 4.501492 8.585963 6.690177 3.872478 2.513870 48 H 3.200368 7.618308 5.750510 3.675691 2.478408 36 37 38 39 40 36 H 0.000000 37 H 2.284790 0.000000 38 H 4.695357 2.453568 0.000000 39 H 6.290308 4.941798 4.287130 0.000000 40 H 4.751958 4.282681 4.941519 2.469834 0.000000 41 H 8.189394 8.839477 10.146655 7.411612 5.485842 42 H 10.989924 12.189698 13.894483 11.623959 9.516253 43 H 9.594828 11.058459 13.040327 11.530020 9.222191 44 H 5.529135 6.671461 8.657078 8.026904 5.826854 45 H 4.820325 5.438207 7.166437 6.364407 4.327823 46 H 5.807366 6.822713 8.376933 6.277324 3.951359 47 H 5.431373 6.961527 8.835609 7.470878 5.094206 48 H 6.719242 8.081403 9.867515 7.988836 5.617394 41 42 43 44 45 41 H 0.000000 42 H 4.275947 0.000000 43 H 4.940805 2.519924 0.000000 44 H 4.640796 6.230053 4.702426 0.000000 45 H 4.474300 7.182149 6.118635 1.768750 0.000000 46 H 3.382105 6.440971 6.187632 4.648308 4.319847 47 H 4.731588 6.820916 6.075296 4.775035 4.900151 48 H 3.324334 5.108571 4.707712 4.427720 4.771138 46 47 48 46 H 0.000000 47 H 1.770494 0.000000 48 H 1.767596 1.767883 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393792 0.0703391 0.0656455 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.7175644013 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.6777411722 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65150.chk" B after Tr= -0.001735 0.000066 0.000209 Rot= 1.000000 0.000005 -0.000024 0.000039 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 3018 2809. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 1.62D-15 for 199 130. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54787836 A.U. after 7 cycles NFock= 7 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 -0.000004045 -0.000000180 0.000001489 2 9 0.000001560 0.000002047 -0.000002482 3 9 0.000009125 -0.000002247 -0.000006288 4 8 0.000009618 -0.000006730 0.000000828 5 7 -0.000004924 0.000032303 0.000000348 6 7 0.000008007 -0.000005034 0.000013782 7 7 0.000006618 0.000006164 0.000002936 8 7 -0.000017441 0.000009288 -0.000005999 9 7 -0.000010439 0.000005563 -0.000004173 10 6 -0.000005251 -0.000009547 -0.000001875 11 6 0.000002082 -0.000021287 -0.000001407 12 6 -0.000004888 -0.000025752 -0.000007436 13 6 -0.000020444 0.000024895 -0.000009343 14 6 0.000007952 -0.000004782 -0.000003453 15 6 0.000004269 0.000006014 0.000006661 16 6 0.000026762 -0.000011272 0.000000137 17 6 -0.000001232 0.000001871 -0.000004978 18 6 0.000001495 -0.000005569 0.000007274 19 6 0.000015881 -0.000018177 0.000006595 20 6 0.000003251 -0.000001584 -0.000000844 21 6 0.000001012 -0.000005398 -0.000012671 22 6 0.000006513 -0.000003220 -0.000009445 23 6 -0.000012644 0.000007016 -0.000000812 24 6 -0.000004715 0.000000112 0.000006526 25 6 -0.000010132 0.000006922 0.000005796 26 6 0.000003136 -0.000008797 0.000000261 27 6 0.000002801 -0.000001730 0.000000676 28 6 -0.000017589 0.000007496 0.000018261 29 6 0.000010929 -0.000001331 -0.000007620 30 6 0.000002679 -0.000002031 0.000001239 31 6 -0.000007029 -0.000000726 0.000003061 32 1 0.000000972 0.000001960 0.000000761 33 1 0.000004293 0.000006685 0.000003360 34 1 -0.000002169 0.000003891 -0.000002510 35 1 -0.000002028 0.000005623 0.000000378 36 1 -0.000000302 0.000003119 -0.000000138 37 1 -0.000003503 -0.000001303 0.000000850 38 1 -0.000000202 -0.000001997 -0.000000645 39 1 -0.000001996 -0.000001499 0.000001491 40 1 -0.000001316 -0.000000609 -0.000001665 41 1 0.000001801 0.000001711 -0.000001577 42 1 0.000000746 0.000001133 0.000002637 43 1 0.000000554 0.000001838 0.000000672 44 1 -0.000004697 0.000007876 0.000005265 45 1 0.000011613 -0.000002998 -0.000003038 46 1 -0.000003093 0.000001421 -0.000001431 47 1 -0.000004697 -0.000002372 -0.000001191 48 1 0.000001107 0.000001222 -0.000000265 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032303 RMS 0.000007871 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000021806 RMS 0.000004681 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= -8.06D-08 DEPred=-7.24D-08 R= 1.11D+00 Trust test= 1.11D+00 RLast= 4.49D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 1 0 1 1 -1 0 0 Eigenvalues --- 0.00164 0.00366 0.00476 0.00781 0.00804 Eigenvalues --- 0.01111 0.01213 0.01385 0.01688 0.01764 Eigenvalues --- 0.01810 0.01845 0.01903 0.01929 0.02110 Eigenvalues --- 0.02126 0.02185 0.02191 0.02217 0.02227 Eigenvalues --- 0.02229 0.02255 0.02256 0.02260 0.02272 Eigenvalues --- 0.02281 0.02299 0.02305 0.02314 0.02320 Eigenvalues --- 0.02328 0.02395 0.02467 0.02548 0.02582 Eigenvalues --- 0.03274 0.03970 0.04590 0.04991 0.05362 Eigenvalues --- 0.05514 0.05635 0.05712 0.05920 0.06230 Eigenvalues --- 0.07245 0.08118 0.08331 0.09607 0.12778 Eigenvalues --- 0.15690 0.15870 0.15919 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16005 Eigenvalues --- 0.16013 0.16054 0.16214 0.16366 0.17438 Eigenvalues --- 0.19017 0.19616 0.21422 0.22035 0.22344 Eigenvalues --- 0.22620 0.22952 0.23447 0.23540 0.23942 Eigenvalues --- 0.24454 0.24517 0.24707 0.24944 0.24991 Eigenvalues --- 0.25024 0.25120 0.25864 0.26408 0.27644 Eigenvalues --- 0.29428 0.29951 0.30387 0.30703 0.31112 Eigenvalues --- 0.31675 0.33452 0.34738 0.34933 0.35004 Eigenvalues --- 0.35031 0.35112 0.35262 0.35800 0.35871 Eigenvalues --- 0.35951 0.35968 0.35998 0.36011 0.36066 Eigenvalues --- 0.36252 0.36345 0.36467 0.36502 0.37070 Eigenvalues --- 0.39045 0.39894 0.41666 0.42202 0.42912 Eigenvalues --- 0.43667 0.44399 0.45169 0.46111 0.47043 Eigenvalues --- 0.47299 0.47513 0.47845 0.48005 0.48241 Eigenvalues --- 0.48621 0.49008 0.49892 0.50144 0.52951 Eigenvalues --- 0.53526 0.53600 0.54550 0.56430 0.60343 Eigenvalues --- 0.64723 0.69248 1.29524 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-6.93339669D-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. RFO-DIIS uses 6 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.67794 -0.32108 -0.56064 0.06472 0.09303 RFO-DIIS coefs: 0.04603 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00080143 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27541 0.00000 0.00004 -0.00000 0.00004 3.27545 R2 3.23737 -0.00000 -0.00003 0.00000 -0.00002 3.23734 R3 2.56534 -0.00000 -0.00005 0.00002 -0.00003 2.56532 R4 2.53475 0.00001 0.00005 -0.00002 0.00003 2.53478 R5 2.65000 0.00001 0.00003 -0.00002 0.00001 2.65001 R6 1.83393 -0.00000 0.00002 -0.00003 -0.00001 1.83393 R7 2.54771 0.00001 -0.00001 0.00002 0.00001 2.54772 R8 2.54098 -0.00001 -0.00004 0.00001 -0.00003 2.54095 R9 2.72094 0.00001 0.00008 -0.00005 0.00004 2.72098 R10 2.49166 -0.00000 -0.00002 0.00000 -0.00002 2.49165 R11 2.56303 -0.00000 0.00005 -0.00002 0.00003 2.56305 R12 2.48689 0.00000 0.00004 -0.00003 0.00001 2.48690 R13 2.45785 -0.00002 0.00000 -0.00003 -0.00003 2.45782 R14 2.60046 0.00000 0.00003 -0.00001 0.00002 2.60048 R15 2.18995 -0.00001 0.00002 -0.00002 0.00000 2.18995 R16 2.03544 0.00000 -0.00000 0.00000 -0.00000 2.03544 R17 2.03596 -0.00000 -0.00001 0.00001 0.00000 2.03596 R18 2.92443 -0.00000 0.00002 -0.00005 -0.00002 2.92441 R19 2.05395 0.00001 -0.00002 0.00003 0.00001 2.05395 R20 2.05528 -0.00000 -0.00002 0.00001 -0.00001 2.05528 R21 2.95016 -0.00001 0.00010 -0.00005 0.00004 2.95021 R22 2.86658 -0.00001 -0.00005 0.00001 -0.00004 2.86654 R23 2.88941 -0.00001 -0.00003 -0.00001 -0.00004 2.88937 R24 2.83307 -0.00000 -0.00002 0.00001 -0.00001 2.83306 R25 2.06000 0.00000 -0.00003 0.00003 -0.00001 2.05999 R26 2.05621 -0.00000 -0.00001 -0.00000 -0.00001 2.05620 R27 2.05718 0.00001 0.00001 0.00001 0.00001 2.05719 R28 2.05700 -0.00000 -0.00001 0.00001 0.00000 2.05700 R29 2.58349 -0.00000 0.00000 0.00000 0.00000 2.58349 R30 2.03346 -0.00000 -0.00001 0.00001 -0.00000 2.03346 R31 2.77061 -0.00000 0.00003 -0.00003 0.00000 2.77062 R32 2.69815 0.00001 -0.00002 0.00003 0.00001 2.69816 R33 2.64210 -0.00001 0.00001 -0.00002 -0.00001 2.64209 R34 2.64102 -0.00001 0.00001 -0.00002 -0.00001 2.64101 R35 2.61009 0.00000 0.00003 -0.00002 0.00001 2.61010 R36 2.04280 0.00000 -0.00002 0.00002 -0.00000 2.04280 R37 2.64218 -0.00001 -0.00001 -0.00001 -0.00002 2.64217 R38 2.04139 -0.00000 -0.00002 0.00001 -0.00001 2.04138 R39 2.63995 -0.00001 0.00000 -0.00001 -0.00001 2.63994 R40 2.61246 0.00000 0.00003 -0.00002 0.00001 2.61247 R41 2.04150 -0.00000 -0.00002 0.00001 -0.00001 2.04149 R42 2.04053 0.00000 -0.00001 0.00001 -0.00000 2.04053 R43 2.62831 -0.00000 0.00002 -0.00002 0.00001 2.62832 R44 2.62607 0.00000 -0.00003 0.00003 0.00000 2.62607 R45 2.61278 -0.00001 -0.00004 0.00001 -0.00003 2.61275 R46 2.03734 -0.00000 0.00001 -0.00001 0.00000 2.03735 R47 2.61239 -0.00001 0.00003 -0.00003 0.00000 2.61240 R48 2.62242 0.00000 -0.00003 0.00002 -0.00001 2.62241 R49 2.04019 -0.00000 0.00000 -0.00001 -0.00000 2.04019 R50 2.60802 0.00000 0.00003 -0.00001 0.00002 2.60804 R51 2.04074 0.00000 -0.00001 0.00001 -0.00000 2.04074 A1 1.56129 -0.00000 -0.00003 0.00002 -0.00000 1.56129 A2 1.86100 -0.00001 0.00002 -0.00005 -0.00003 1.86097 A3 1.91583 0.00000 0.00002 0.00000 0.00002 1.91585 A4 2.12350 -0.00002 -0.00013 0.00001 -0.00012 2.12339 A5 2.24126 0.00002 0.00010 -0.00001 0.00009 2.24135 A6 1.78270 -0.00000 -0.00002 -0.00001 -0.00003 1.78268 A7 1.78444 -0.00000 -0.00006 0.00003 -0.00002 1.78441 A8 1.95909 0.00001 -0.00000 0.00002 0.00001 1.95910 A9 2.01393 0.00000 0.00003 -0.00001 0.00002 2.01395 A10 2.12030 0.00000 0.00001 0.00001 0.00002 2.12031 A11 2.14893 -0.00000 -0.00004 0.00000 -0.00004 2.14889 A12 1.92784 -0.00000 0.00002 -0.00002 0.00000 1.92785 A13 2.13769 0.00001 -0.00010 0.00007 -0.00003 2.13767 A14 2.21760 -0.00001 0.00008 -0.00005 0.00002 2.21762 A15 1.97337 0.00001 -0.00003 0.00002 -0.00001 1.97336 A16 1.88239 -0.00000 0.00007 0.00001 0.00008 1.88247 A17 1.88203 -0.00001 -0.00010 -0.00005 -0.00015 1.88188 A18 1.92845 0.00000 0.00007 0.00001 0.00008 1.92854 A19 1.89600 -0.00001 0.00007 -0.00006 0.00001 1.89601 A20 1.89995 0.00000 -0.00008 0.00008 -0.00001 1.89994 A21 1.91761 -0.00001 0.00003 -0.00006 -0.00003 1.91758 A22 1.92779 0.00000 -0.00005 -0.00002 -0.00007 1.92771 A23 1.86466 -0.00000 0.00002 -0.00009 -0.00007 1.86458 A24 1.90195 -0.00000 0.00004 -0.00000 0.00004 1.90199 A25 1.93859 0.00002 -0.00003 0.00012 0.00009 1.93868 A26 1.91325 -0.00000 -0.00001 0.00006 0.00005 1.91330 A27 1.93985 0.00000 0.00001 -0.00002 -0.00001 1.93983 A28 1.91805 -0.00000 -0.00011 0.00007 -0.00004 1.91802 A29 1.87938 -0.00000 0.00002 0.00001 0.00002 1.87940 A30 1.91662 -0.00000 0.00012 -0.00007 0.00005 1.91666 A31 1.91306 0.00000 -0.00001 0.00001 0.00000 1.91306 A32 1.89604 0.00000 -0.00004 0.00001 -0.00003 1.89601 A33 1.91590 0.00000 0.00012 -0.00007 0.00005 1.91595 A34 1.92905 0.00000 -0.00005 0.00003 -0.00002 1.92903 A35 1.92773 -0.00000 -0.00007 0.00004 -0.00003 1.92771 A36 1.89988 -0.00000 -0.00000 0.00000 0.00000 1.89988 A37 1.89543 -0.00000 0.00005 -0.00003 0.00002 1.89544 A38 1.89523 -0.00000 -0.00005 0.00003 -0.00002 1.89521 A39 1.98527 -0.00000 0.00001 -0.00002 -0.00001 1.98526 A40 2.14625 -0.00001 -0.00014 0.00004 -0.00010 2.14615 A41 2.15165 0.00001 0.00013 -0.00002 0.00011 2.15176 A42 1.92910 -0.00000 0.00005 -0.00004 0.00001 1.92911 A43 2.10869 -0.00000 -0.00004 0.00002 -0.00003 2.10867 A44 2.24514 0.00000 -0.00001 0.00002 0.00001 2.24516 A45 1.98997 -0.00000 -0.00003 0.00002 -0.00001 1.98996 A46 2.08530 -0.00000 0.00003 -0.00004 -0.00001 2.08529 A47 2.20786 0.00001 0.00000 0.00002 0.00003 2.20789 A48 2.11615 0.00000 0.00002 0.00001 0.00003 2.11617 A49 2.09147 0.00000 -0.00000 -0.00001 -0.00001 2.09147 A50 2.07556 -0.00000 -0.00002 -0.00000 -0.00002 2.07554 A51 2.10837 0.00000 0.00001 -0.00000 0.00001 2.10838 A52 2.09652 0.00000 0.00002 0.00001 0.00003 2.09655 A53 2.07816 -0.00000 -0.00003 -0.00001 -0.00004 2.07812 A54 2.09103 0.00000 -0.00002 0.00003 0.00000 2.09104 A55 2.10182 -0.00000 -0.00002 0.00001 -0.00001 2.10181 A56 2.09030 -0.00000 0.00004 -0.00003 0.00001 2.09031 A57 2.09398 0.00001 -0.00002 0.00002 0.00000 2.09398 A58 2.09693 0.00000 -0.00001 0.00002 0.00000 2.09693 A59 2.09228 -0.00001 0.00004 -0.00004 -0.00000 2.09227 A60 2.09167 0.00000 -0.00004 0.00003 -0.00001 2.09166 A61 2.09049 -0.00000 0.00004 -0.00003 0.00001 2.09050 A62 2.10102 0.00000 -0.00001 0.00000 -0.00000 2.10102 A63 2.10743 0.00000 0.00003 -0.00001 0.00002 2.10745 A64 2.08013 -0.00000 -0.00002 0.00001 -0.00001 2.08012 A65 2.09560 -0.00000 -0.00001 0.00000 -0.00001 2.09559 A66 2.10183 -0.00001 0.00009 -0.00011 -0.00002 2.10181 A67 2.13589 0.00001 -0.00007 0.00010 0.00003 2.13592 A68 2.04547 0.00000 -0.00002 0.00001 -0.00001 2.04546 A69 2.08976 -0.00000 0.00000 0.00000 0.00000 2.08976 A70 2.08889 0.00000 0.00006 -0.00003 0.00004 2.08892 A71 2.10452 -0.00000 -0.00006 0.00003 -0.00004 2.10448 A72 2.07043 -0.00000 -0.00003 0.00001 -0.00001 2.07042 A73 2.07431 -0.00000 0.00001 -0.00002 -0.00001 2.07430 A74 2.13844 0.00001 0.00001 0.00001 0.00002 2.13846 A75 2.06403 -0.00000 -0.00001 -0.00001 -0.00002 2.06401 A76 2.09695 0.00000 0.00003 -0.00001 0.00002 2.09696 A77 2.12219 0.00000 -0.00002 0.00002 0.00000 2.12219 A78 2.07742 0.00000 -0.00001 0.00002 0.00001 2.07742 A79 2.12314 -0.00000 -0.00001 0.00000 -0.00001 2.12313 A80 2.08262 -0.00000 0.00002 -0.00003 -0.00000 2.08262 A81 2.07536 0.00001 -0.00004 0.00006 0.00002 2.07538 A82 2.05636 -0.00000 0.00001 -0.00003 -0.00002 2.05634 A83 2.15124 -0.00000 0.00003 -0.00003 -0.00000 2.15124 A84 3.14016 -0.00001 0.00008 -0.00010 -0.00002 3.14014 A85 3.14329 -0.00000 -0.00004 -0.00010 -0.00013 3.14316 D1 -0.00008 -0.00000 0.00009 -0.00005 0.00005 -0.00004 D2 3.13509 -0.00000 0.00005 0.00001 0.00006 3.13515 D3 0.00585 0.00000 -0.00009 0.00002 -0.00007 0.00578 D4 -3.11369 -0.00000 -0.00014 -0.00001 -0.00015 -3.11384 D5 1.19316 -0.00001 -0.00030 0.00001 -0.00029 1.19287 D6 -0.90561 -0.00000 -0.00033 0.00007 -0.00027 -0.90587 D7 -2.98542 0.00001 -0.00031 0.00007 -0.00024 -2.98566 D8 0.00636 -0.00000 -0.00002 0.00001 -0.00001 0.00635 D9 3.07677 -0.00000 -0.00007 -0.00002 -0.00009 3.07669 D10 -0.00845 -0.00000 0.00002 -0.00007 -0.00005 -0.00850 D11 -3.13978 0.00000 0.00010 -0.00001 0.00009 -3.13968 D12 -3.07271 0.00000 0.00008 -0.00004 0.00004 -3.07267 D13 0.07915 0.00000 0.00016 0.00003 0.00019 0.07934 D14 -1.38286 0.00000 -0.00042 -0.00004 -0.00047 -1.38333 D15 2.76276 -0.00001 -0.00054 -0.00008 -0.00062 2.76214 D16 0.71358 -0.00000 -0.00043 -0.00015 -0.00057 0.71301 D17 1.67321 0.00000 -0.00049 -0.00008 -0.00057 1.67264 D18 -0.46435 -0.00001 -0.00061 -0.00011 -0.00072 -0.46507 D19 -2.51353 -0.00000 -0.00049 -0.00018 -0.00067 -2.51420 D20 -0.00248 0.00000 0.00002 0.00005 0.00007 -0.00241 D21 3.13096 -0.00000 0.00003 -0.00006 -0.00003 3.13093 D22 -0.00234 -0.00000 -0.00001 -0.00009 -0.00010 -0.00244 D23 -3.13564 0.00000 -0.00002 0.00002 0.00000 -3.13563 D24 0.00634 0.00000 -0.00000 0.00009 0.00009 0.00643 D25 3.13708 -0.00000 -0.00009 0.00002 -0.00007 3.13701 D26 -0.00574 0.00000 -0.00007 0.00006 -0.00001 -0.00575 D27 -3.14089 0.00000 -0.00002 0.00001 -0.00002 -3.14091 D28 0.01051 -0.00000 -0.00001 -0.00004 -0.00005 0.01045 D29 -3.14121 -0.00000 0.00005 -0.00004 0.00001 -3.14120 D30 1.22893 -0.00001 -0.00037 -0.00009 -0.00046 1.22846 D31 -2.93990 -0.00001 -0.00040 -0.00015 -0.00055 -2.94045 D32 -0.83039 -0.00001 -0.00040 -0.00001 -0.00041 -0.83081 D33 -2.94260 0.00000 -0.00026 -0.00006 -0.00031 -2.94292 D34 -0.82824 -0.00000 -0.00028 -0.00012 -0.00040 -0.82864 D35 1.28126 0.00000 -0.00028 0.00002 -0.00026 1.28100 D36 -0.85951 0.00000 -0.00027 0.00000 -0.00027 -0.85978 D37 1.25485 -0.00000 -0.00030 -0.00006 -0.00035 1.25449 D38 -2.91883 0.00000 -0.00030 0.00008 -0.00022 -2.91905 D39 -0.96832 0.00000 -0.00001 0.00000 -0.00000 -0.96833 D40 1.15694 -0.00000 0.00008 -0.00005 0.00003 1.15697 D41 -3.06385 -0.00000 -0.00001 0.00000 -0.00001 -3.06386 D42 -3.07645 0.00001 -0.00003 0.00009 0.00006 -3.07640 D43 -0.95119 0.00001 0.00005 0.00004 0.00009 -0.95111 D44 1.11121 0.00001 -0.00004 0.00009 0.00004 1.11125 D45 1.08178 -0.00001 -0.00002 -0.00009 -0.00011 1.08167 D46 -3.07615 -0.00001 0.00007 -0.00014 -0.00007 -3.07622 D47 -1.01375 -0.00001 -0.00002 -0.00009 -0.00012 -1.01387 D48 0.07374 -0.00000 -0.00007 -0.00005 -0.00012 0.07363 D49 -3.07207 -0.00000 -0.00008 -0.00006 -0.00014 -3.07221 D50 2.16489 -0.00000 -0.00004 -0.00011 -0.00015 2.16474 D51 -0.98093 -0.00001 -0.00005 -0.00012 -0.00017 -0.98109 D52 -2.01546 -0.00000 -0.00001 -0.00000 -0.00001 -2.01547 D53 1.12191 -0.00000 -0.00003 -0.00001 -0.00003 1.12188 D54 1.01582 -0.00000 0.00055 -0.00015 0.00039 1.01621 D55 3.11171 0.00000 0.00059 -0.00017 0.00041 3.11212 D56 -1.07373 0.00000 0.00045 -0.00010 0.00035 -1.07338 D57 -1.11028 0.00000 0.00060 -0.00019 0.00041 -1.10987 D58 0.98561 0.00000 0.00064 -0.00021 0.00043 0.98604 D59 3.08335 0.00000 0.00050 -0.00013 0.00037 3.08373 D60 3.09124 0.00000 0.00057 -0.00015 0.00041 3.09166 D61 -1.09605 0.00000 0.00061 -0.00017 0.00043 -1.09561 D62 1.00170 0.00000 0.00047 -0.00010 0.00038 1.00207 D63 2.29713 0.00000 -0.00015 0.00010 -0.00005 2.29708 D64 -0.85149 0.00000 -0.00020 0.00016 -0.00003 -0.85153 D65 -1.84700 0.00000 -0.00013 0.00008 -0.00005 -1.84705 D66 1.28757 0.00000 -0.00018 0.00014 -0.00004 1.28753 D67 0.24506 0.00000 -0.00009 0.00005 -0.00004 0.24502 D68 -2.90356 0.00000 -0.00013 0.00011 -0.00002 -2.90358 D69 -0.01037 0.00000 0.00008 0.00001 0.00009 -0.01029 D70 -3.14101 -0.00000 0.00002 0.00000 0.00002 -3.14099 D71 3.10697 0.00000 0.00013 0.00004 0.00017 3.10714 D72 -0.02366 0.00000 0.00007 0.00003 0.00010 -0.02356 D73 2.90445 0.00000 0.00082 0.00022 0.00104 2.90549 D74 -0.23713 0.00000 0.00084 0.00021 0.00104 -0.23608 D75 -0.24864 0.00001 0.00089 0.00023 0.00111 -0.24753 D76 2.89297 0.00001 0.00090 0.00021 0.00111 2.89408 D77 3.13270 0.00000 0.00006 0.00001 0.00007 3.13276 D78 -0.02677 0.00000 0.00014 -0.00001 0.00013 -0.02664 D79 -0.00891 0.00000 0.00004 0.00002 0.00006 -0.00884 D80 3.11481 0.00000 0.00013 0.00000 0.00013 3.11494 D81 -3.13581 -0.00000 -0.00004 -0.00001 -0.00005 -3.13586 D82 -0.00157 -0.00000 -0.00003 -0.00001 -0.00004 -0.00161 D83 0.00580 -0.00000 -0.00003 -0.00002 -0.00005 0.00575 D84 3.14003 -0.00000 -0.00002 -0.00002 -0.00004 3.13999 D85 0.00570 -0.00000 -0.00002 -0.00001 -0.00003 0.00567 D86 3.13845 -0.00000 0.00001 -0.00000 0.00000 3.13845 D87 -3.11820 -0.00000 -0.00010 0.00000 -0.00010 -3.11831 D88 0.01455 -0.00000 -0.00008 0.00001 -0.00007 0.01448 D89 3.13982 0.00000 -0.00004 0.00004 0.00000 3.13982 D90 0.00070 0.00000 -0.00002 0.00001 -0.00001 0.00069 D91 0.00700 0.00000 -0.00006 0.00003 -0.00003 0.00697 D92 -3.13211 -0.00000 -0.00004 -0.00000 -0.00005 -3.13216 D93 3.14031 -0.00000 0.00005 -0.00004 0.00001 3.14032 D94 0.00123 -0.00000 0.00004 -0.00003 0.00001 0.00124 D95 -0.00377 0.00000 0.00003 -0.00001 0.00003 -0.00374 D96 3.14034 0.00000 0.00002 0.00001 0.00003 3.14036 D97 0.00047 0.00000 -0.00001 0.00001 0.00000 0.00047 D98 -3.13371 -0.00000 -0.00002 0.00002 -0.00000 -3.13371 D99 3.13953 -0.00000 0.00000 0.00000 0.00000 3.13954 D100 0.00536 -0.00000 -0.00001 0.00000 -0.00001 0.00535 D101 3.13407 -0.00000 -0.00001 -0.00001 -0.00002 3.13405 D102 -0.01407 -0.00000 0.00012 -0.00010 0.00002 -0.01405 D103 -0.00351 0.00000 0.00000 -0.00001 -0.00000 -0.00351 D104 3.13153 -0.00000 0.00013 -0.00010 0.00004 3.13157 D105 0.03058 0.00000 0.00005 0.00008 0.00014 0.03072 D106 -3.13440 0.00000 0.00006 -0.00001 0.00005 -3.13435 D107 -3.11510 -0.00000 0.00004 0.00008 0.00012 -3.11498 D108 0.00310 -0.00000 0.00005 -0.00002 0.00003 0.00313 D109 -3.14024 -0.00000 -0.00002 -0.00000 -0.00003 -3.14027 D110 -0.00064 -0.00000 -0.00007 0.00005 -0.00003 -0.00067 D111 0.00796 0.00000 -0.00016 0.00009 -0.00007 0.00790 D112 -3.13562 0.00000 -0.00021 0.00014 -0.00007 -3.13569 D113 -3.13828 -0.00000 0.00005 -0.00002 0.00003 -3.13825 D114 -0.00365 0.00000 0.00002 0.00001 0.00002 -0.00362 D115 0.00531 -0.00000 0.00009 -0.00007 0.00003 0.00534 D116 3.13994 0.00000 0.00007 -0.00004 0.00002 3.13997 D117 -0.00564 0.00000 -0.00004 0.00004 -0.00000 -0.00564 D118 3.13152 0.00000 -0.00004 0.00001 -0.00003 3.13150 D119 -3.14017 0.00000 -0.00001 0.00002 0.00000 -3.14016 D120 -0.00300 0.00000 -0.00001 -0.00001 -0.00002 -0.00302 D121 3.11998 -0.00000 -0.00002 -0.00009 -0.00011 3.11987 D122 0.00154 -0.00000 -0.00003 -0.00000 -0.00003 0.00151 D123 -0.01729 0.00000 -0.00002 -0.00007 -0.00009 -0.01738 D124 -3.13573 -0.00000 -0.00003 0.00003 -0.00001 -3.13574 Item Value Threshold Converged? Maximum Force 0.000022 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.004244 0.000006 NO RMS Displacement 0.000801 0.000004 NO Predicted change in Energy=-3.446013D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900744 8.086602 6.690716 2 9 0 -1.728389 11.014043 3.034120 3 9 0 2.310038 9.220817 -0.088099 4 8 0 1.183243 8.321467 4.465768 5 7 0 1.081505 11.276756 4.991436 6 7 0 2.353062 11.066065 5.386881 7 7 0 2.187302 13.000975 4.229145 8 7 0 -0.473048 7.321988 6.508420 9 7 0 3.562160 4.012161 12.045247 10 6 0 2.972067 12.126712 4.906922 11 6 0 1.004921 12.427554 4.300221 12 6 0 0.044075 10.308330 5.234635 13 6 0 0.064220 9.132652 4.228544 14 6 0 -1.251315 8.306942 4.386238 15 6 0 -1.242828 7.077128 3.477780 16 6 0 -1.419296 7.882753 5.814321 17 6 0 -2.169405 7.366364 8.062287 18 6 0 -0.873354 7.025991 7.791322 19 6 0 2.812337 4.525272 11.325896 20 6 0 0.072085 6.389004 8.713267 21 6 0 -0.185540 6.323996 10.085922 22 6 0 0.706722 5.712525 10.944815 23 6 0 1.886415 5.156319 10.440979 24 6 0 2.157667 5.222169 9.072154 25 6 0 1.256076 5.833302 8.220780 26 6 0 0.181460 9.636771 2.802664 27 6 0 1.216094 9.197912 1.983282 28 6 0 1.304180 9.659825 0.683097 29 6 0 0.394953 10.553537 0.148610 30 6 0 -0.638470 11.002850 0.958503 31 6 0 -0.723030 10.538807 2.255514 32 1 0 4.027704 12.278304 5.057973 33 1 0 0.079367 12.794911 3.888937 34 1 0 1.035309 7.887510 5.321111 35 1 0 -2.084142 8.956089 4.115452 36 1 0 -2.727761 7.216464 8.969850 37 1 0 -1.083431 6.769206 10.491073 38 1 0 0.502943 5.668307 12.004751 39 1 0 3.070204 4.792877 8.684781 40 1 0 1.458625 5.879814 7.161166 41 1 0 1.945994 8.504931 2.369753 42 1 0 0.501291 10.890275 -0.871626 43 1 0 -1.373571 11.708110 0.600107 44 1 0 -0.910842 10.826021 5.195972 45 1 0 0.188091 9.910722 6.236658 46 1 0 -0.383371 6.452307 3.712041 47 1 0 -2.150865 6.493138 3.617465 48 1 0 -1.180063 7.376436 2.433103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828562 0.000000 3 F 8.625023 5.410434 0.000000 4 O 4.656662 4.216299 4.776631 0.000000 5 N 5.378005 3.434473 5.615857 3.003400 0.000000 6 N 6.178969 4.711308 5.777732 3.122458 1.348193 7 N 7.489900 4.550672 5.739622 4.791860 2.185591 8 N 2.551779 5.222825 7.407103 2.813305 4.511991 9 N 9.329588 12.578421 13.263333 9.037581 10.425174 10 C 7.348083 5.180705 5.816592 4.227813 2.074559 11 C 6.309718 3.327462 5.589619 4.113290 1.344612 12 C 3.965880 2.912374 5.886320 2.415882 1.439880 13 C 3.993435 2.860022 4.866711 1.402323 2.492801 14 C 2.842496 3.063366 5.791208 2.435900 3.824670 15 C 3.753755 3.991478 5.471175 2.900055 5.032946 16 C 1.733295 4.198813 7.108932 2.963828 4.295393 17 C 1.713128 6.227561 9.483311 5.008734 5.940514 18 C 2.539004 6.266308 8.777045 4.119121 5.452507 19 C 8.173571 11.466293 12.352317 8.007896 9.418264 20 C 3.976213 7.542241 9.512709 4.796909 6.225839 21 C 4.691112 8.608416 10.868771 6.119607 7.217272 22 C 6.061964 9.829290 11.687768 7.000835 8.157441 23 C 6.750402 10.111443 11.294294 6.798217 8.234388 24 C 6.282018 9.225241 9.996131 5.636838 7.380271 25 C 4.969669 7.915083 9.034576 4.505151 6.331692 26 C 5.198072 2.366003 3.613914 2.345103 2.879297 27 C 6.351638 3.615601 2.342617 2.632864 3.659057 28 C 7.499860 4.069114 1.341350 4.014278 4.607151 29 C 7.729588 3.612037 2.345149 4.923554 4.944427 30 C 6.817672 2.344405 3.600655 4.775914 4.392936 31 C 5.516046 1.357506 4.053285 3.665474 3.359492 32 H 8.260727 6.231127 6.227412 4.908995 3.112494 33 H 6.236922 2.677720 5.793692 4.643596 2.127106 34 H 4.172286 4.758525 5.715085 0.970472 3.405555 35 H 2.838104 2.351810 6.086767 3.346830 4.021711 36 H 2.445714 7.117109 10.556671 6.066609 6.842825 37 H 4.413714 8.604693 11.377385 6.622055 7.433099 38 H 6.758122 10.678387 12.732751 8.021118 8.998668 39 H 7.104727 9.677776 9.856364 5.814777 7.722461 40 H 4.908700 7.317777 8.027393 3.647283 5.828973 41 H 6.506657 4.498679 2.585741 2.238018 3.911978 42 H 8.753481 4.499072 2.583132 5.962517 5.904364 43 H 7.248661 2.555786 4.497691 5.740207 5.049478 44 H 3.701132 2.318908 6.393133 3.345322 2.052911 45 H 3.615866 3.891846 6.706801 2.579169 2.053001 46 H 4.228545 4.803965 5.418502 2.552673 5.201732 47 H 3.542078 4.577920 6.408673 3.895982 5.934560 48 H 4.646756 3.727475 4.683909 3.257303 5.183845 6 7 8 9 10 6 N 0.000000 7 N 2.260909 0.000000 8 N 4.823158 6.672590 0.000000 9 N 9.775138 11.990850 7.608832 0.000000 10 C 1.318522 1.356310 6.125274 10.823578 0.000000 11 C 2.202718 1.316013 5.755635 11.719375 2.080447 12 C 2.434905 3.585355 3.287580 9.919835 3.462231 13 C 3.212263 4.412642 2.960573 9.977769 4.228496 14 C 4.648180 5.820886 2.465662 10.013746 5.718279 15 C 5.699711 6.886385 3.136446 10.289967 6.730980 16 C 4.954479 6.458834 1.300621 8.866839 6.174029 17 C 6.426375 8.088431 2.300891 7.743739 7.684529 18 C 5.702043 7.599813 1.376117 6.844913 7.008879 19 C 8.846740 11.072131 6.467105 1.158872 9.950408 20 C 6.175969 8.264361 2.455399 5.378856 7.471242 21 C 7.142318 9.193164 3.725208 4.819626 8.394286 22 C 7.890593 10.020671 4.864548 3.500817 9.095588 23 C 7.790171 10.010797 5.071707 2.586677 8.966092 24 C 6.911623 9.163266 4.231151 3.503713 8.104635 25 C 6.051130 8.256868 2.852759 4.822979 7.316645 26 C 3.665639 4.168467 4.418057 11.335375 4.291293 27 C 4.045637 4.522216 5.181618 11.560242 4.495441 28 C 5.020284 4.951530 6.523681 12.887710 5.167986 29 C 5.615724 5.084608 7.186342 13.940975 5.635418 30 C 5.344510 4.761784 6.661657 13.763391 5.467088 31 C 4.421064 4.292729 5.338316 12.521935 4.817173 32 H 2.093354 2.143896 6.850229 10.833645 1.077110 33 H 3.225281 2.145133 6.092597 12.481665 3.138551 34 H 3.441512 5.354158 2.001164 8.161943 4.679040 35 H 5.075166 5.883814 3.315449 10.918095 6.020343 36 H 7.312446 8.949453 3.339687 7.699918 8.550203 37 H 7.505015 9.420424 4.066898 5.621234 8.736857 38 H 8.738132 10.819665 5.822103 3.478975 9.908923 39 H 7.123434 9.381102 4.866990 3.484864 8.250271 40 H 5.553855 7.735545 2.497460 5.636244 6.811450 41 H 3.978463 4.871343 4.937578 10.789447 4.539532 42 H 6.529078 5.771963 8.255124 14.950685 6.405087 43 H 6.100263 5.246068 7.413310 14.648560 6.132573 44 H 3.278283 3.906876 3.767284 10.646549 4.105160 45 H 2.596928 4.192448 2.685611 8.939635 3.798596 46 H 5.619601 7.054134 2.929867 9.537497 6.699670 47 H 6.657916 7.845112 3.443788 10.479571 7.722972 48 H 5.900944 6.797085 4.136549 11.233892 6.776805 11 12 13 14 15 11 C 0.000000 12 C 2.507481 0.000000 13 C 3.427307 1.547529 0.000000 14 C 4.698663 2.530487 1.561184 0.000000 15 C 5.861385 3.896578 2.548960 1.528990 0.000000 16 C 5.368849 2.891525 2.505545 1.499192 2.477821 17 C 7.060108 4.642228 4.775609 3.903962 4.686140 18 C 6.700193 4.260526 4.243873 3.657635 4.329639 19 C 10.727204 8.843670 8.896769 8.886684 9.195067 20 C 7.537191 5.240495 5.257415 4.914576 5.441768 21 C 8.493818 6.281929 6.500754 6.128161 6.734434 22 C 9.451516 7.359802 7.564283 7.319825 7.837059 23 C 9.558075 7.552712 7.597761 7.512102 7.871963 24 C 8.718815 6.712888 6.567721 6.564663 6.804503 25 C 7.675807 5.514698 5.314526 5.206690 5.503424 26 C 3.272496 2.526726 1.516909 2.515749 3.006019 27 C 3.980375 3.630145 2.524337 3.557546 3.574570 28 C 4.564369 4.767066 3.792836 4.698308 4.579064 29 C 4.595636 5.104007 4.332915 5.070983 5.084399 30 C 3.987178 4.385604 3.832046 4.403733 4.703541 31 C 3.276280 3.084920 2.547525 3.130541 3.707741 32 H 3.119885 4.447618 5.127601 6.640104 7.571509 33 H 1.077384 2.827584 3.678003 4.707429 5.883051 34 H 4.653508 2.617326 1.920181 2.505706 3.040477 35 H 4.650539 2.758702 2.158569 1.090100 2.155209 36 H 7.930562 5.585208 5.826399 4.937463 5.690982 37 H 8.643191 6.436366 6.791336 6.297764 7.021858 38 H 10.261539 8.220393 8.524293 8.251155 8.817127 39 H 9.043121 7.175039 6.908519 7.035741 7.136729 40 H 7.159871 5.032319 4.596258 4.575473 4.722154 41 H 4.472057 3.882923 2.718494 3.785260 3.665369 42 H 5.418936 6.150945 5.412208 6.114766 6.041471 43 H 4.457091 5.044596 4.676086 5.090940 5.453814 44 H 2.652815 1.086906 2.180404 2.667835 4.137220 45 H 3.278939 1.087605 2.157142 2.840433 4.205733 46 H 6.162539 4.167723 2.766109 2.155816 1.088093 47 H 6.755918 4.689210 3.499578 2.165661 1.088617 48 H 5.811547 4.235929 2.802880 2.164637 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.425422 0.000000 18 C 2.222752 1.367123 0.000000 19 C 7.717308 6.598538 5.686046 0.000000 20 C 3.585999 2.530472 1.466148 4.219989 0.000000 21 C 4.711523 3.019495 2.496211 3.709476 1.398134 22 C 5.962533 4.395026 3.763820 2.447122 2.416649 23 C 6.306118 5.195397 4.258248 1.427806 2.792184 24 C 5.521489 4.933656 3.752518 2.448185 2.416600 25 C 4.141124 3.756238 2.478187 3.711420 1.397563 26 C 3.835242 6.192330 5.728483 10.280779 6.745012 27 C 4.832369 7.195171 6.543422 10.567213 7.381831 28 C 6.074930 8.472202 7.887053 11.912487 8.757852 29 C 6.521109 8.908439 8.512534 12.927313 9.528952 30 C 5.824403 8.125979 7.909361 12.702359 9.051454 31 C 4.494944 6.773109 6.558022 11.442607 7.717231 32 H 7.040082 8.459150 7.686245 10.043579 7.980724 33 H 5.484742 7.207145 7.029703 11.452703 8.019343 34 H 2.503671 4.249216 3.238387 7.107736 3.831454 35 H 2.116655 4.255820 4.324732 9.777430 5.690268 36 H 3.480429 1.076059 2.205456 6.594403 2.930813 37 H 4.819211 2.726708 2.720059 4.572655 2.154150 38 H 6.849832 5.056468 4.635783 2.664709 3.396897 39 H 6.159747 5.870591 4.619168 2.667133 3.396638 40 H 3.756086 4.022991 2.673751 4.583917 2.142612 41 H 4.855649 7.116023 6.287241 9.838736 6.944699 42 H 7.578637 9.968218 9.584832 13.951119 10.597916 43 H 6.467107 8.669961 8.595698 13.570465 9.808474 44 H 3.050198 4.665722 4.601899 9.546594 5.746706 45 H 2.621969 3.919754 3.444607 7.860666 4.306919 46 H 2.745706 4.790622 4.148461 8.479198 5.022321 47 H 2.700444 4.529824 4.397391 9.376874 5.560535 48 H 3.427276 5.715471 5.378419 10.156286 6.479456 21 22 23 24 25 21 C 0.000000 22 C 1.381204 0.000000 23 C 2.404690 1.398174 0.000000 24 C 2.780714 2.419204 1.396995 0.000000 25 C 2.407861 2.781500 2.405185 1.382457 0.000000 26 C 8.009682 9.053741 9.018047 7.918371 6.706501 27 C 8.710726 9.628938 9.397683 8.182005 7.087213 28 C 10.087624 11.010949 10.762752 9.528773 8.453477 29 C 10.815551 11.835988 11.716965 10.543257 9.390531 30 C 10.266771 11.380839 11.422535 10.347269 9.113408 31 C 8.908918 10.041969 10.138157 9.112170 7.851308 32 H 8.859204 9.423019 9.180662 8.330650 7.695669 33 H 8.963567 10.016944 10.224616 9.409117 8.283327 34 H 5.161247 6.038590 5.864881 4.736460 3.560420 35 H 6.795522 8.059145 8.379491 7.516914 6.145126 36 H 2.916334 4.237687 5.262988 5.277792 4.283130 37 H 1.081002 2.127699 3.379925 3.861524 3.391671 38 H 2.141458 1.080253 2.149770 3.396657 3.861719 39 H 3.861010 3.396992 2.148879 1.080312 2.142158 40 H 3.384491 3.861262 3.385797 2.138465 1.079802 41 H 8.296938 9.103022 8.738503 7.466157 6.469011 42 H 11.890774 12.902696 12.758207 11.565023 10.431420 43 H 10.971817 12.136211 12.263614 11.238890 9.975122 44 H 6.686247 7.862159 8.214637 7.472863 6.226736 45 H 5.274565 6.329342 6.570005 5.822525 4.658614 46 H 6.378241 7.351775 7.218734 6.058129 4.837322 47 H 6.762547 7.903493 8.040339 7.066289 5.764819 48 H 7.788603 8.875685 8.857668 7.736814 6.466315 26 27 28 29 30 26 C 0.000000 27 C 1.390846 0.000000 28 C 2.398666 1.382608 0.000000 29 C 2.816033 2.424461 1.382422 0.000000 30 C 2.437086 2.783411 2.377699 1.387722 0.000000 31 C 1.389656 2.373249 2.711952 2.385193 1.380117 32 H 5.182442 5.181476 5.780446 6.346144 6.340790 33 H 3.341296 4.226355 4.648263 4.371888 3.509162 34 H 3.183009 3.590396 4.972381 5.854274 5.615980 35 H 2.705493 3.936519 4.874118 4.943033 4.030573 36 H 7.235720 8.263914 9.533984 9.934871 9.104040 37 H 8.302680 9.141605 10.500131 11.111854 10.439905 38 H 10.026488 10.648782 12.031378 12.823619 12.319893 39 H 8.149076 8.231169 9.530633 10.639942 10.583638 40 H 5.894269 6.154598 7.501848 8.494175 8.313623 41 H 2.140573 1.078117 2.142549 3.396467 3.861435 42 H 3.895378 3.394927 2.139112 1.079621 2.158958 43 H 3.399974 3.862723 3.372345 2.159761 1.079913 44 H 2.887102 4.182819 5.160657 5.220652 4.249893 45 H 3.444911 4.433520 5.670154 6.125384 5.452969 46 H 3.359585 3.617353 4.723400 5.488525 5.324893 47 H 3.998258 4.617659 5.529536 5.916163 5.449305 48 H 2.664477 3.043301 3.801033 4.218241 3.952044 31 32 33 34 35 31 C 0.000000 32 H 5.783520 0.000000 33 H 2.898607 4.150048 0.000000 34 H 4.418034 5.320032 5.200724 0.000000 35 H 2.795888 7.019980 4.412328 3.510905 0.000000 36 H 7.754948 9.303834 8.050759 5.284345 5.196703 37 H 9.064448 9.273211 9.013846 5.698084 6.814134 38 H 10.966878 10.216347 10.808994 7.062529 8.929925 39 H 9.420181 8.372703 9.796825 5.003181 8.048502 40 H 7.108534 7.208624 7.773571 2.756055 5.593839 41 H 3.357587 5.079211 4.918958 3.149773 4.415088 42 H 3.376610 7.037213 5.144767 6.903026 5.941084 43 H 2.128578 7.026483 3.756137 6.533572 4.520639 44 H 2.960415 5.149506 2.562300 3.526756 2.457804 45 H 4.132087 4.662335 3.720506 2.376845 3.251751 46 H 4.351588 7.430435 6.361922 2.581002 3.053570 47 H 4.501229 8.585914 6.690290 3.872776 2.513676 48 H 3.200158 7.618339 5.750260 3.675549 2.478499 36 37 38 39 40 36 H 0.000000 37 H 2.284290 0.000000 38 H 4.695196 2.453524 0.000000 39 H 6.290584 4.941786 4.287122 0.000000 40 H 4.752242 4.282679 4.941496 2.469822 0.000000 41 H 8.189348 8.840021 10.147020 7.410989 5.485107 42 H 10.989919 12.190384 13.894965 11.623359 9.515616 43 H 9.594858 11.059301 13.040952 11.529507 9.221597 44 H 5.529218 6.672752 8.657960 8.026166 5.825918 45 H 4.819913 5.439295 7.167155 6.363349 4.326337 46 H 5.807294 6.822447 8.376709 6.277661 3.951855 47 H 5.431762 6.961473 8.835701 7.471823 5.095331 48 H 6.719377 8.081394 9.867454 7.988931 5.617573 41 42 43 44 45 41 H 0.000000 42 H 4.275929 0.000000 43 H 4.940801 2.519913 0.000000 44 H 4.640741 6.230088 4.702570 0.000000 45 H 4.474307 7.182292 6.118832 1.768744 0.000000 46 H 3.382446 6.441132 6.187737 4.648618 4.319826 47 H 4.731633 6.820607 6.074913 4.775270 4.900079 48 H 3.324116 5.108351 4.707518 4.427816 4.770900 46 47 48 46 H 0.000000 47 H 1.770494 0.000000 48 H 1.767601 1.767876 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393681 0.0703446 0.0656456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.7145656532 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.6747428054 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65150.chk" B after Tr= -0.000552 -0.000103 0.000208 Rot= 1.000000 0.000005 -0.000011 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= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 1270 227. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1367 31. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54787841 A.U. after 6 cycles NFock= 6 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 0.000000926 0.000004659 -0.000000811 2 9 -0.000000303 -0.000002704 0.000007366 3 9 -0.000000736 0.000001176 0.000000092 4 8 0.000011006 -0.000005300 0.000013552 5 7 -0.000014893 -0.000000668 0.000002759 6 7 0.000005686 0.000000489 0.000000680 7 7 0.000006813 -0.000013297 -0.000000986 8 7 -0.000011058 0.000007324 -0.000001536 9 7 -0.000013411 0.000002152 -0.000006578 10 6 0.000003152 0.000014510 0.000002859 11 6 -0.000001644 -0.000009200 0.000006429 12 6 0.000001397 -0.000008218 -0.000007029 13 6 -0.000018973 0.000005761 -0.000003856 14 6 0.000025442 0.000011301 0.000001983 15 6 -0.000008634 -0.000000483 0.000001351 16 6 -0.000001205 -0.000011145 0.000002462 17 6 -0.000001513 -0.000003873 -0.000004275 18 6 0.000004161 -0.000001216 0.000003838 19 6 0.000017642 -0.000009135 0.000007744 20 6 0.000002456 -0.000000025 -0.000003014 21 6 0.000003641 -0.000006668 -0.000004130 22 6 -0.000003496 0.000001969 -0.000013056 23 6 -0.000004920 -0.000002015 0.000002282 24 6 -0.000011104 0.000002922 0.000002011 25 6 -0.000003357 0.000002780 0.000003241 26 6 -0.000001938 0.000000790 -0.000006729 27 6 0.000003170 -0.000006918 0.000002978 28 6 -0.000006135 0.000006850 -0.000000919 29 6 0.000011424 -0.000003292 -0.000005155 30 6 0.000002198 -0.000002982 0.000006969 31 6 -0.000000575 0.000006914 -0.000003551 32 1 0.000002268 -0.000000185 0.000001256 33 1 0.000004044 0.000006450 -0.000001016 34 1 0.000001113 -0.000000978 -0.000003063 35 1 -0.000003175 0.000010712 -0.000003379 36 1 -0.000001315 0.000001335 -0.000001215 37 1 -0.000002932 -0.000000533 0.000001027 38 1 -0.000000127 -0.000002539 0.000001398 39 1 0.000000417 -0.000002239 0.000000781 40 1 -0.000000365 -0.000001227 -0.000000777 41 1 -0.000000774 0.000004926 0.000000428 42 1 0.000001876 0.000000897 0.000002044 43 1 -0.000000144 0.000002246 0.000001429 44 1 -0.000005099 0.000005867 -0.000002001 45 1 0.000006266 -0.000006321 -0.000001554 46 1 0.000001503 0.000002139 -0.000000739 47 1 -0.000000334 -0.000001951 -0.000000427 48 1 0.000001562 -0.000001056 -0.000001164 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025442 RMS 0.000005965 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000016089 RMS 0.000003811 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= -4.32D-08 DEPred=-3.45D-08 R= 1.25D+00 Trust test= 1.25D+00 RLast= 3.23D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 1 0 1 1 -1 0 0 Eigenvalues --- 0.00151 0.00322 0.00422 0.00651 0.00797 Eigenvalues --- 0.01112 0.01213 0.01380 0.01690 0.01762 Eigenvalues --- 0.01822 0.01847 0.01901 0.01959 0.02109 Eigenvalues --- 0.02126 0.02184 0.02191 0.02217 0.02227 Eigenvalues --- 0.02229 0.02255 0.02256 0.02261 0.02278 Eigenvalues --- 0.02282 0.02299 0.02310 0.02319 0.02320 Eigenvalues --- 0.02331 0.02392 0.02477 0.02553 0.02595 Eigenvalues --- 0.03684 0.04250 0.04592 0.04988 0.05322 Eigenvalues --- 0.05528 0.05681 0.05721 0.05935 0.06431 Eigenvalues --- 0.07341 0.08153 0.08286 0.09710 0.12800 Eigenvalues --- 0.15686 0.15861 0.15964 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16003 0.16006 Eigenvalues --- 0.16014 0.16166 0.16313 0.16373 0.17691 Eigenvalues --- 0.19082 0.19640 0.21946 0.22066 0.22377 Eigenvalues --- 0.22684 0.23024 0.23436 0.23544 0.24011 Eigenvalues --- 0.24422 0.24660 0.24909 0.24952 0.24993 Eigenvalues --- 0.25129 0.25187 0.25887 0.26359 0.26946 Eigenvalues --- 0.29456 0.29886 0.30863 0.31070 0.31155 Eigenvalues --- 0.32169 0.33678 0.34723 0.34979 0.35010 Eigenvalues --- 0.35076 0.35146 0.35464 0.35848 0.35949 Eigenvalues --- 0.35967 0.35989 0.36010 0.36021 0.36075 Eigenvalues --- 0.36338 0.36381 0.36467 0.36542 0.38243 Eigenvalues --- 0.39112 0.39921 0.41710 0.42207 0.42912 Eigenvalues --- 0.43624 0.44393 0.45586 0.46116 0.47217 Eigenvalues --- 0.47306 0.47654 0.47755 0.47980 0.48368 Eigenvalues --- 0.48855 0.49523 0.49598 0.50203 0.52963 Eigenvalues --- 0.53540 0.54264 0.54860 0.56508 0.60339 Eigenvalues --- 0.64571 0.70320 1.29796 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-3.87208985D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.63810 -0.43101 -0.33108 0.12399 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00073637 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27545 -0.00000 0.00003 -0.00001 0.00002 3.27547 R2 3.23734 0.00000 -0.00002 0.00001 -0.00001 3.23733 R3 2.56532 0.00000 -0.00002 0.00001 -0.00001 2.56530 R4 2.53478 -0.00000 0.00002 -0.00000 0.00002 2.53480 R5 2.65001 0.00002 0.00000 0.00003 0.00004 2.65004 R6 1.83393 -0.00000 -0.00001 -0.00000 -0.00001 1.83392 R7 2.54772 0.00001 0.00001 0.00001 0.00001 2.54773 R8 2.54095 -0.00000 -0.00002 0.00000 -0.00002 2.54093 R9 2.72098 -0.00000 0.00003 -0.00001 0.00002 2.72100 R10 2.49165 0.00000 -0.00001 0.00001 -0.00001 2.49164 R11 2.56305 -0.00001 0.00002 -0.00002 0.00000 2.56306 R12 2.48690 0.00000 0.00001 -0.00001 0.00001 2.48691 R13 2.45782 -0.00001 -0.00002 -0.00001 -0.00003 2.45779 R14 2.60048 -0.00000 0.00002 -0.00001 0.00001 2.60049 R15 2.18995 -0.00001 0.00000 -0.00001 -0.00000 2.18995 R16 2.03544 0.00000 -0.00000 0.00000 -0.00000 2.03544 R17 2.03596 0.00000 0.00000 -0.00000 0.00000 2.03596 R18 2.92441 -0.00001 -0.00001 -0.00003 -0.00004 2.92436 R19 2.05395 0.00001 0.00000 0.00001 0.00002 2.05397 R20 2.05528 0.00000 -0.00001 0.00000 -0.00000 2.05527 R21 2.95021 -0.00002 0.00005 -0.00006 -0.00001 2.95020 R22 2.86654 -0.00000 -0.00003 0.00001 -0.00003 2.86652 R23 2.88937 0.00000 -0.00003 0.00002 -0.00001 2.88936 R24 2.83306 0.00000 -0.00000 -0.00000 -0.00000 2.83306 R25 2.05999 0.00001 -0.00001 0.00002 0.00002 2.06000 R26 2.05620 0.00000 -0.00001 0.00001 -0.00001 2.05619 R27 2.05719 0.00000 0.00001 -0.00000 0.00001 2.05720 R28 2.05700 0.00000 -0.00000 0.00000 0.00000 2.05700 R29 2.58349 0.00000 0.00000 0.00001 0.00001 2.58349 R30 2.03346 -0.00000 -0.00000 -0.00000 -0.00000 2.03345 R31 2.77062 -0.00000 0.00000 0.00000 0.00001 2.77062 R32 2.69816 0.00001 0.00001 0.00001 0.00001 2.69817 R33 2.64209 -0.00000 -0.00000 0.00000 -0.00000 2.64209 R34 2.64101 -0.00001 -0.00001 0.00000 -0.00000 2.64101 R35 2.61010 -0.00000 0.00001 -0.00001 -0.00000 2.61010 R36 2.04280 0.00000 -0.00000 0.00000 -0.00000 2.04280 R37 2.64217 -0.00000 -0.00001 0.00000 -0.00001 2.64216 R38 2.04138 0.00000 -0.00001 0.00001 0.00000 2.04138 R39 2.63994 -0.00000 -0.00001 -0.00000 -0.00001 2.63993 R40 2.61247 -0.00000 0.00001 -0.00001 0.00000 2.61247 R41 2.04149 0.00000 -0.00001 0.00001 -0.00000 2.04149 R42 2.04053 0.00000 -0.00000 -0.00000 -0.00000 2.04053 R43 2.62832 -0.00000 0.00001 -0.00000 0.00001 2.62832 R44 2.62607 -0.00000 0.00000 -0.00002 -0.00002 2.62605 R45 2.61275 0.00000 -0.00002 0.00001 -0.00001 2.61274 R46 2.03735 -0.00000 0.00000 -0.00001 -0.00001 2.03734 R47 2.61240 -0.00001 0.00000 -0.00001 -0.00000 2.61240 R48 2.62241 0.00001 -0.00001 0.00001 0.00000 2.62242 R49 2.04019 -0.00000 -0.00000 -0.00000 -0.00000 2.04019 R50 2.60804 -0.00000 0.00002 -0.00001 0.00001 2.60805 R51 2.04074 0.00000 -0.00000 0.00000 0.00000 2.04074 A1 1.56129 -0.00000 -0.00000 -0.00001 -0.00001 1.56128 A2 1.86097 0.00000 -0.00002 0.00003 0.00001 1.86098 A3 1.91585 -0.00001 0.00001 -0.00001 0.00000 1.91586 A4 2.12339 0.00000 -0.00009 0.00003 -0.00006 2.12332 A5 2.24135 0.00000 0.00007 -0.00002 0.00005 2.24140 A6 1.78268 0.00000 -0.00001 -0.00000 -0.00001 1.78267 A7 1.78441 0.00001 -0.00001 0.00000 -0.00001 1.78440 A8 1.95910 0.00001 0.00001 0.00001 0.00002 1.95912 A9 2.01395 -0.00001 0.00001 0.00001 0.00001 2.01396 A10 2.12031 0.00000 0.00002 -0.00001 0.00001 2.12032 A11 2.14889 0.00000 -0.00003 0.00000 -0.00002 2.14887 A12 1.92785 0.00000 0.00000 0.00001 0.00001 1.92785 A13 2.13767 0.00001 -0.00003 0.00004 0.00001 2.13768 A14 2.21762 -0.00001 0.00002 -0.00004 -0.00002 2.21760 A15 1.97336 0.00000 -0.00001 0.00000 -0.00001 1.97335 A16 1.88247 -0.00000 0.00006 -0.00003 0.00003 1.88250 A17 1.88188 -0.00000 -0.00012 0.00004 -0.00008 1.88180 A18 1.92854 -0.00000 0.00006 -0.00003 0.00003 1.92857 A19 1.89601 -0.00000 0.00001 -0.00001 -0.00000 1.89600 A20 1.89994 0.00000 -0.00001 0.00004 0.00002 1.89997 A21 1.91758 -0.00000 -0.00002 0.00001 -0.00001 1.91757 A22 1.92771 0.00000 -0.00005 0.00006 0.00000 1.92771 A23 1.86458 0.00001 -0.00007 0.00012 0.00005 1.86463 A24 1.90199 -0.00000 0.00004 -0.00006 -0.00002 1.90197 A25 1.93868 0.00000 0.00006 -0.00005 0.00001 1.93869 A26 1.91330 -0.00001 0.00003 -0.00006 -0.00002 1.91328 A27 1.93983 0.00000 -0.00001 0.00002 0.00001 1.93984 A28 1.91802 0.00001 -0.00002 0.00002 -0.00001 1.91801 A29 1.87940 -0.00000 0.00001 -0.00002 -0.00001 1.87939 A30 1.91666 -0.00001 0.00005 -0.00005 0.00000 1.91667 A31 1.91306 0.00000 0.00000 0.00001 0.00001 1.91307 A32 1.89601 0.00000 -0.00003 0.00002 -0.00001 1.89600 A33 1.91595 -0.00000 0.00004 -0.00003 0.00001 1.91596 A34 1.92903 0.00000 -0.00002 0.00002 -0.00000 1.92902 A35 1.92771 0.00000 -0.00003 0.00003 0.00000 1.92771 A36 1.89988 -0.00000 0.00000 -0.00001 -0.00000 1.89988 A37 1.89544 -0.00000 0.00001 -0.00002 -0.00000 1.89544 A38 1.89521 -0.00000 -0.00002 0.00001 -0.00001 1.89520 A39 1.98526 0.00000 -0.00001 0.00001 -0.00000 1.98526 A40 2.14615 0.00000 -0.00008 0.00004 -0.00004 2.14611 A41 2.15176 -0.00000 0.00009 -0.00005 0.00004 2.15180 A42 1.92911 0.00000 0.00001 0.00001 0.00002 1.92913 A43 2.10867 -0.00000 -0.00002 -0.00001 -0.00003 2.10863 A44 2.24516 0.00000 0.00001 0.00001 0.00002 2.24517 A45 1.98996 -0.00000 -0.00001 -0.00001 -0.00003 1.98993 A46 2.08529 -0.00000 -0.00001 -0.00001 -0.00001 2.08528 A47 2.20789 0.00001 0.00002 0.00002 0.00004 2.20793 A48 2.11617 0.00000 0.00002 -0.00000 0.00002 2.11620 A49 2.09147 0.00000 -0.00001 0.00001 0.00000 2.09147 A50 2.07554 -0.00000 -0.00002 -0.00001 -0.00002 2.07552 A51 2.10838 0.00000 0.00001 0.00000 0.00001 2.10839 A52 2.09655 0.00000 0.00002 0.00001 0.00003 2.09658 A53 2.07812 -0.00000 -0.00003 -0.00001 -0.00004 2.07809 A54 2.09104 0.00000 0.00000 0.00001 0.00001 2.09105 A55 2.10181 0.00000 -0.00001 0.00000 -0.00001 2.10180 A56 2.09031 -0.00000 0.00001 -0.00001 -0.00000 2.09030 A57 2.09398 0.00001 -0.00000 0.00001 0.00001 2.09399 A58 2.09693 0.00000 0.00000 0.00000 0.00001 2.09694 A59 2.09227 -0.00001 -0.00000 -0.00001 -0.00002 2.09226 A60 2.09166 0.00000 -0.00000 0.00001 0.00001 2.09167 A61 2.09050 -0.00000 0.00001 -0.00001 -0.00000 2.09050 A62 2.10102 -0.00000 -0.00000 -0.00000 -0.00000 2.10101 A63 2.10745 0.00000 0.00002 -0.00000 0.00001 2.10746 A64 2.08012 0.00000 -0.00001 0.00001 0.00000 2.08012 A65 2.09559 -0.00000 -0.00001 -0.00001 -0.00002 2.09558 A66 2.10181 0.00001 -0.00002 0.00007 0.00005 2.10185 A67 2.13592 -0.00002 0.00003 -0.00008 -0.00005 2.13586 A68 2.04546 0.00001 -0.00001 0.00002 0.00001 2.04546 A69 2.08976 -0.00000 0.00000 -0.00002 -0.00001 2.08975 A70 2.08892 0.00000 0.00003 -0.00000 0.00003 2.08895 A71 2.10448 0.00000 -0.00003 0.00002 -0.00001 2.10447 A72 2.07042 0.00000 -0.00001 0.00000 -0.00001 2.07041 A73 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-0.00017 0.00016 3.09182 D61 -1.09561 -0.00000 0.00035 -0.00019 0.00016 -1.09545 D62 1.00207 0.00000 0.00030 -0.00015 0.00015 1.00223 D63 2.29708 -0.00000 -0.00012 0.00015 0.00004 2.29712 D64 -0.85153 0.00000 -0.00004 0.00011 0.00007 -0.85146 D65 -1.84705 0.00000 -0.00011 0.00016 0.00005 -1.84701 D66 1.28753 0.00000 -0.00004 0.00012 0.00007 1.28760 D67 0.24502 0.00000 -0.00010 0.00016 0.00006 0.24508 D68 -2.90358 0.00000 -0.00003 0.00012 0.00009 -2.90350 D69 -0.01029 -0.00000 -0.00005 -0.00001 -0.00005 -0.01034 D70 -3.14099 -0.00000 -0.00006 0.00000 -0.00005 -3.14104 D71 3.10714 0.00000 0.00010 0.00002 0.00012 3.10726 D72 -0.02356 0.00000 0.00009 0.00002 0.00012 -0.02344 D73 2.90549 0.00000 0.00083 0.00015 0.00098 2.90648 D74 -0.23608 0.00000 0.00083 0.00015 0.00097 -0.23511 D75 -0.24753 0.00000 0.00084 0.00015 0.00098 -0.24655 D76 2.89408 0.00000 0.00084 0.00014 0.00097 2.89505 D77 3.13276 0.00000 0.00005 0.00000 0.00005 3.13281 D78 -0.02664 0.00000 0.00010 0.00000 0.00010 -0.02653 D79 -0.00884 0.00000 0.00005 0.00001 0.00006 -0.00879 D80 3.11494 0.00000 0.00010 0.00001 0.00011 3.11505 D81 -3.13586 -0.00000 -0.00004 -0.00000 -0.00004 -3.13590 D82 -0.00161 -0.00000 -0.00003 -0.00000 -0.00003 -0.00165 D83 0.00575 -0.00000 -0.00004 -0.00001 -0.00004 0.00570 D84 3.13999 -0.00000 -0.00003 -0.00001 -0.00004 3.13995 D85 0.00567 -0.00000 -0.00003 -0.00000 -0.00003 0.00564 D86 3.13845 -0.00000 0.00000 -0.00000 -0.00000 3.13845 D87 -3.11831 -0.00000 -0.00008 -0.00000 -0.00008 -3.11839 D88 0.01448 -0.00000 -0.00005 -0.00000 -0.00006 0.01443 D89 3.13982 0.00000 0.00000 -0.00000 -0.00000 3.13982 D90 0.00069 -0.00000 -0.00001 -0.00001 -0.00001 0.00067 D91 0.00697 -0.00000 -0.00003 -0.00000 -0.00003 0.00694 D92 -3.13216 -0.00000 -0.00004 -0.00001 -0.00004 -3.13220 D93 3.14032 0.00000 0.00001 0.00000 0.00002 3.14034 D94 0.00124 -0.00000 0.00001 -0.00000 0.00001 0.00124 D95 -0.00374 0.00000 0.00002 0.00001 0.00003 -0.00371 D96 3.14036 -0.00000 0.00002 -0.00000 0.00002 3.14038 D97 0.00047 -0.00000 0.00000 0.00000 0.00000 0.00047 D98 -3.13371 -0.00000 -0.00001 0.00000 -0.00000 -3.13371 D99 3.13954 0.00000 0.00000 0.00001 0.00001 3.13955 D100 0.00535 0.00000 -0.00000 0.00001 0.00001 0.00536 D101 3.13405 -0.00000 -0.00001 -0.00001 -0.00002 3.13403 D102 -0.01405 -0.00000 0.00002 -0.00004 -0.00002 -0.01408 D103 -0.00351 -0.00000 -0.00000 0.00001 0.00000 -0.00351 D104 3.13157 -0.00000 0.00003 -0.00003 0.00000 3.13157 D105 0.03072 -0.00000 0.00010 -0.00006 0.00004 0.03076 D106 -3.13435 0.00000 0.00004 0.00000 0.00004 -3.13431 D107 -3.11498 -0.00000 0.00009 -0.00008 0.00001 -3.11497 D108 0.00313 0.00000 0.00003 -0.00002 0.00001 0.00315 D109 -3.14027 0.00000 -0.00002 0.00001 -0.00001 -3.14027 D110 -0.00067 0.00000 -0.00002 0.00001 -0.00001 -0.00068 D111 0.00790 0.00000 -0.00005 0.00005 -0.00001 0.00789 D112 -3.13569 0.00000 -0.00006 0.00004 -0.00002 -3.13571 D113 -3.13825 -0.00000 0.00002 -0.00002 0.00000 -3.13824 D114 -0.00362 -0.00000 0.00002 -0.00000 0.00001 -0.00361 D115 0.00534 -0.00000 0.00003 -0.00002 0.00001 0.00535 D116 3.13997 -0.00000 0.00002 -0.00000 0.00002 3.13999 D117 -0.00564 0.00000 -0.00000 0.00001 0.00001 -0.00564 D118 3.13150 0.00000 -0.00002 0.00003 0.00001 3.13150 D119 -3.14016 0.00000 0.00000 -0.00001 -0.00000 -3.14017 D120 -0.00302 0.00000 -0.00001 0.00001 -0.00000 -0.00302 D121 3.11987 0.00000 -0.00008 0.00007 -0.00002 3.11985 D122 0.00151 -0.00000 -0.00002 0.00001 -0.00002 0.00149 D123 -0.01738 0.00000 -0.00007 0.00005 -0.00002 -0.01740 D124 -3.13574 -0.00000 -0.00001 -0.00001 -0.00002 -3.13576 Item Value Threshold Converged? Maximum Force 0.000016 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.004123 0.000006 NO RMS Displacement 0.000736 0.000004 NO Predicted change in Energy=-1.915243D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900776 8.086781 6.690721 2 9 0 -1.728605 11.013853 3.034214 3 9 0 2.309663 9.220931 -0.088371 4 8 0 1.183174 8.321452 4.465692 5 7 0 1.081781 11.276528 4.991531 6 7 0 2.353078 11.065694 5.387759 7 7 0 2.188402 13.000166 4.229118 8 7 0 -0.473081 7.322163 6.508451 9 7 0 3.562305 4.012446 12.045222 10 6 0 2.972571 12.126034 4.907758 11 6 0 1.005841 12.427063 4.299824 12 6 0 0.044058 10.308349 5.234515 13 6 0 0.064153 9.132672 4.228456 14 6 0 -1.251397 8.307017 4.386225 15 6 0 -1.243009 7.077186 3.477804 16 6 0 -1.419323 7.882874 5.814327 17 6 0 -2.169470 7.366475 8.062267 18 6 0 -0.873396 7.026135 7.791348 19 6 0 2.812542 4.525644 11.325873 20 6 0 0.072068 6.389168 8.713285 21 6 0 -0.186073 6.323084 10.085791 22 6 0 0.706261 5.711689 10.944661 23 6 0 1.886540 5.156609 10.440970 24 6 0 2.158287 5.223494 9.072298 25 6 0 1.256627 5.834555 8.220944 26 6 0 0.181306 9.636755 2.802571 27 6 0 1.215906 9.197961 1.983106 28 6 0 1.303828 9.659866 0.682912 29 6 0 0.394478 10.553482 0.148477 30 6 0 -0.638910 11.002719 0.958460 31 6 0 -0.723305 10.538702 2.255493 32 1 0 4.028158 12.277459 5.059316 33 1 0 0.080597 12.794497 3.887912 34 1 0 1.035297 7.887599 5.321094 35 1 0 -2.084212 8.956205 4.115471 36 1 0 -2.727840 7.216652 8.969833 37 1 0 -1.084460 6.767342 10.490883 38 1 0 0.502064 5.666645 12.004483 39 1 0 3.071266 4.795059 8.685019 40 1 0 1.459582 5.881854 7.161444 41 1 0 1.945905 8.505047 2.369502 42 1 0 0.500686 10.890200 -0.871777 43 1 0 -1.374116 11.707900 0.600121 44 1 0 -0.910745 10.826255 5.195700 45 1 0 0.187864 9.910727 6.236562 46 1 0 -0.383661 6.452245 3.712136 47 1 0 -2.151141 6.493323 3.617433 48 1 0 -1.180127 7.376456 2.433123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828227 0.000000 3 F 8.625025 5.410426 0.000000 4 O 4.656659 4.216231 4.776769 0.000000 5 N 5.377964 3.434873 5.615921 3.003208 0.000000 6 N 6.178561 4.711899 5.778670 3.122458 1.348201 7 N 7.490032 4.551503 5.739166 4.791327 2.185592 8 N 2.551777 5.222569 7.407229 2.813294 4.511723 9 N 9.329646 12.578222 13.263540 9.037537 10.424704 10 C 7.347838 5.181522 5.817248 4.227553 2.074551 11 C 6.310000 3.328082 5.588872 4.112785 1.344602 12 C 3.965848 2.912283 5.886303 2.415872 1.439889 13 C 3.993425 2.859901 4.866734 1.402343 2.492783 14 C 2.842473 3.063106 5.791235 2.435910 3.824671 15 C 3.753706 3.991230 5.471263 2.900084 5.032941 16 C 1.733305 4.198536 7.108978 2.963808 4.295277 17 C 1.713122 6.227282 9.483382 5.008748 5.940418 18 C 2.539019 6.266066 8.777184 4.119140 5.452296 19 C 8.173636 11.466057 12.352472 8.007814 9.417742 20 C 3.976236 7.542014 9.512878 4.796908 6.225533 21 C 4.691134 8.608568 10.869212 6.119953 7.217725 22 C 6.061995 9.829378 11.688177 7.001097 8.157709 23 C 6.750457 10.111212 11.294457 6.798155 8.233920 24 C 6.282073 9.224675 9.996013 5.636400 7.379075 25 C 4.969719 7.914474 9.034442 4.504661 6.330462 26 C 5.198015 2.365970 3.613912 2.345151 2.879454 27 C 6.351648 3.615582 2.342616 2.632977 3.659105 28 C 7.499803 4.069097 1.341360 4.014390 4.607287 29 C 7.729441 3.612049 2.345149 4.923651 4.944729 30 C 6.817445 2.344423 3.600654 4.775967 4.393337 31 C 5.515845 1.357499 4.053284 3.665493 3.359855 32 H 8.260351 6.232019 6.228505 4.908800 3.112490 33 H 6.237541 2.678191 5.792230 4.643020 2.127104 34 H 4.172316 4.758406 5.715251 0.970469 3.405233 35 H 2.838060 2.351486 6.086749 3.346846 4.021803 36 H 2.445686 7.116795 10.556733 6.066622 6.842711 37 H 4.413747 8.605213 11.378084 6.622715 7.434262 38 H 6.758139 10.678681 12.733322 8.021551 8.999354 39 H 7.104783 9.676970 9.856001 5.814040 7.720709 40 H 4.908769 7.316828 8.026947 3.646248 5.826986 41 H 6.506780 4.498663 2.585721 2.238186 3.911886 42 H 8.753313 4.499089 2.583134 5.962619 5.904685 43 H 7.248352 2.555812 4.497695 5.740244 5.049950 44 H 3.701355 2.318643 6.392925 3.345362 2.052947 45 H 3.615624 3.891628 6.706909 2.579228 2.052950 46 H 4.228421 4.803823 5.418807 2.552794 5.201738 47 H 3.542056 4.577539 6.408713 3.896057 5.934558 48 H 4.646755 3.727304 4.683872 3.257230 5.183844 6 7 8 9 10 6 N 0.000000 7 N 2.260918 0.000000 8 N 4.822566 6.672224 0.000000 9 N 9.774065 11.989921 7.608837 0.000000 10 C 1.318519 1.356311 6.124696 10.822268 0.000000 11 C 2.202720 1.316015 5.755453 11.718894 2.080439 12 C 2.434878 3.585375 3.287499 9.919787 3.462215 13 C 3.212434 4.412475 2.960564 9.977755 4.228541 14 C 4.648183 5.820872 2.465675 10.013755 5.718285 15 C 5.699822 6.886273 3.136499 10.290011 6.731029 16 C 4.954121 6.458735 1.300607 8.866842 6.173735 17 C 6.425781 8.088421 2.300879 7.743816 7.684069 18 C 5.701352 7.599548 1.376122 6.844941 7.008247 19 C 8.845595 11.071179 6.467101 1.158870 9.949057 20 C 6.175113 8.263892 2.455394 5.378881 7.470380 21 C 7.142208 9.193594 3.725305 4.819622 8.394241 22 C 7.890282 10.020837 4.864611 3.500807 9.095284 23 C 7.789088 10.009976 5.071700 2.586681 8.964864 24 C 6.909781 9.161546 4.231054 3.503738 8.102562 25 C 6.049294 8.255232 2.852630 4.823001 7.314668 26 C 3.666286 4.168453 4.418043 11.335369 4.291792 27 C 4.046386 4.521844 5.181702 11.560334 4.495895 28 C 5.021241 4.951328 6.523738 12.887830 5.168753 29 C 5.616809 5.084885 7.186330 13.941048 5.636509 30 C 5.345526 4.762425 6.661561 13.763373 5.468234 31 C 4.421871 4.293255 5.338200 12.521871 4.818052 32 H 2.093357 2.143884 6.849533 10.831913 1.077109 33 H 3.225287 2.145125 6.092637 12.481523 3.138541 34 H 3.441116 5.353541 2.001184 8.161892 4.678483 35 H 5.075255 5.884027 3.315447 10.918098 6.020514 36 H 7.311779 8.949461 3.339681 7.700057 8.549688 37 H 7.505623 9.421753 4.067110 5.621196 8.737641 38 H 8.738251 10.820378 5.822200 3.478953 9.909118 39 H 7.120996 9.378608 4.866837 3.484905 8.247462 40 H 5.551260 7.733052 2.497214 5.636259 6.808672 41 H 3.979017 4.870634 4.937773 10.789613 4.539640 42 H 6.530233 5.772302 8.255112 14.950782 6.406288 43 H 6.101302 5.247009 7.413158 14.648502 6.133862 44 H 3.278225 3.907030 3.767429 10.646695 4.105177 45 H 2.596646 4.192448 2.685411 8.939636 3.798408 46 H 5.619730 7.053939 2.929869 9.537483 6.699678 47 H 6.657974 7.845049 3.443958 10.479783 7.723004 48 H 5.901177 6.796963 4.136564 11.233863 6.776962 11 12 13 14 15 11 C 0.000000 12 C 2.507513 0.000000 13 C 3.427080 1.547506 0.000000 14 C 4.698656 2.530441 1.561176 0.000000 15 C 5.861248 3.896536 2.548956 1.528982 0.000000 16 C 5.368873 2.891470 2.505531 1.499190 2.477814 17 C 7.060321 4.642253 4.775629 3.903941 4.686077 18 C 6.700171 4.260521 4.243901 3.657650 4.329652 19 C 10.726693 8.843575 8.896722 8.886680 9.195110 20 C 7.537025 5.240477 5.257429 4.914585 5.441788 21 C 8.494506 6.282529 6.501136 6.128291 6.734336 22 C 9.451977 7.360269 7.564578 7.319920 7.836976 23 C 9.557657 7.552638 7.597730 7.512100 7.872000 24 C 8.717571 6.712249 6.567334 6.564551 6.804657 25 C 7.674584 5.513974 5.314088 5.206565 5.503607 26 C 3.272223 2.526703 1.516896 2.515711 3.005995 27 C 3.979750 3.630131 2.524360 3.557576 3.574643 28 C 4.563795 4.767037 3.792836 4.698287 4.579086 29 C 4.595405 5.103985 4.332902 5.070899 5.084330 30 C 3.987315 4.385573 3.832004 4.403581 4.703386 31 C 3.276453 3.084880 2.547468 3.130386 3.707591 32 H 3.119873 4.447600 5.127704 6.640118 7.571607 33 H 1.077384 2.827651 3.677663 4.707441 5.882837 34 H 4.653020 2.617266 1.920204 2.505765 3.040586 35 H 4.650728 2.758639 2.158560 1.090108 2.155216 36 H 7.930810 5.585213 5.826406 4.937432 5.690919 37 H 8.644711 6.437522 6.792061 6.298041 7.021711 38 H 10.262496 8.221171 8.524770 8.251305 8.816982 39 H 9.041206 7.174004 6.907863 7.035545 7.136958 40 H 7.157829 5.030967 4.595374 4.575223 4.722502 41 H 4.471250 3.882940 2.718568 3.785383 3.665554 42 H 5.418726 6.150924 5.412194 6.114673 6.041391 43 H 4.457488 5.044559 4.676028 5.090742 5.453601 44 H 2.653014 1.086914 2.180415 2.667930 4.137280 45 H 3.279023 1.087603 2.157119 2.840264 4.205603 46 H 6.162349 4.167748 2.766192 2.155816 1.088090 47 H 6.755847 4.689166 3.499578 2.165656 1.088621 48 H 5.811339 4.235850 2.802812 2.164632 1.088520 16 17 18 19 20 16 C 0.000000 17 C 2.425412 0.000000 18 C 2.222757 1.367127 0.000000 19 C 7.717306 6.598628 5.686076 0.000000 20 C 3.585995 2.530503 1.466151 4.220016 0.000000 21 C 4.711608 3.019467 2.496230 3.709486 1.398133 22 C 5.962590 4.395036 3.763837 2.447130 2.416655 23 C 6.306114 5.195475 4.258271 1.427813 2.792205 24 C 5.521410 4.933762 3.752526 2.448192 2.416608 25 C 4.141029 3.756341 2.478188 3.711429 1.397561 26 C 3.835203 6.192311 5.728493 10.280736 6.745020 27 C 4.832405 7.195228 6.543522 10.567264 7.381936 28 C 6.074921 8.472208 7.887122 11.912559 8.757944 29 C 6.521033 8.908362 8.512529 12.927337 9.528976 30 C 5.824253 8.125821 7.909271 12.702294 9.051390 31 C 4.494793 6.772964 6.557922 11.442503 7.717145 32 H 7.039707 8.458491 7.685417 10.041818 7.979606 33 H 5.484969 7.207737 7.030001 11.452542 8.019510 34 H 2.503689 4.249250 3.238423 7.107652 3.831457 35 H 2.116655 4.255785 4.324733 9.777421 5.690265 36 H 3.480414 1.076057 2.205467 6.594564 2.930875 37 H 4.819412 2.726607 2.720113 4.572640 2.154165 38 H 6.849922 5.056440 4.635797 2.664715 3.396899 39 H 6.159616 5.870717 4.619168 2.667139 3.396641 40 H 3.755916 4.023134 2.673752 4.583915 2.142609 41 H 4.855788 7.116194 6.287452 9.838866 6.944910 42 H 7.578551 9.968125 9.584823 13.951162 10.597944 43 H 6.466902 8.669728 8.595545 13.570360 9.808353 44 H 3.050384 4.666012 4.602140 9.546706 5.746918 45 H 2.621740 3.919622 3.444488 7.860607 4.306848 46 H 2.745633 4.790466 4.148393 8.479180 5.022266 47 H 2.700509 4.529821 4.397510 9.377098 5.560685 48 H 3.427275 5.715432 5.378419 10.156256 6.479442 21 22 23 24 25 21 C 0.000000 22 C 1.381203 0.000000 23 C 2.404692 1.398170 0.000000 24 C 2.780699 2.419186 1.396991 0.000000 25 C 2.407841 2.781481 2.405186 1.382458 0.000000 26 C 8.010036 9.054024 9.018019 7.918005 6.706102 27 C 8.711140 9.629294 9.397751 8.181754 7.086944 28 C 10.088015 11.011298 10.762833 9.528551 8.453233 29 C 10.815891 11.836290 11.716992 10.542977 9.390223 30 C 10.267045 11.381068 11.422474 10.346890 9.112994 31 C 8.909187 10.042179 10.138059 9.111742 7.850843 32 H 8.858881 9.422401 9.179065 8.328197 7.693393 33 H 8.964597 10.017751 10.224546 9.408227 8.282452 34 H 5.161568 6.038821 5.864815 4.736042 3.559930 35 H 6.795659 8.059247 8.379484 7.516786 6.144983 36 H 2.916231 4.237677 5.263129 5.278012 4.283340 37 H 1.081001 2.127674 3.379910 3.861510 3.391667 38 H 2.141454 1.080253 2.149764 3.396640 3.861700 39 H 3.860995 3.396976 2.148873 1.080312 2.142156 40 H 3.384475 3.861241 3.385789 2.138455 1.079800 41 H 8.297433 9.103456 8.738658 7.466000 6.468848 42 H 11.891109 12.903002 12.758249 11.564767 10.431134 43 H 10.972038 12.136393 12.263507 11.238469 9.974665 44 H 6.687054 7.862827 8.214776 7.472476 6.226289 45 H 5.275184 6.329838 6.569945 5.821865 4.657811 46 H 6.378025 7.351583 7.218705 6.058273 4.837503 47 H 6.762406 7.903416 8.040543 7.066767 5.765343 48 H 7.788521 8.875596 8.857640 7.736853 6.466382 26 27 28 29 30 26 C 0.000000 27 C 1.390849 0.000000 28 C 2.398654 1.382603 0.000000 29 C 2.816033 2.424468 1.382421 0.000000 30 C 2.437080 2.783415 2.377690 1.387723 0.000000 31 C 1.389648 2.373251 2.711941 2.385198 1.380120 32 H 5.183096 5.182194 5.781581 6.347603 6.342201 33 H 3.340575 4.225196 4.646959 4.370817 3.508539 34 H 3.183050 3.590519 4.972501 5.854361 5.616006 35 H 2.705444 3.936522 4.874055 4.942898 4.030365 36 H 7.235685 8.263962 9.533975 9.934768 9.103847 37 H 8.303363 9.142312 10.500805 11.112492 10.440500 38 H 10.026956 10.649308 12.031899 12.824103 12.320314 39 H 8.148441 8.230646 9.530157 10.639416 10.583014 40 H 5.893475 6.153952 7.501267 8.493542 8.312878 41 H 2.140590 1.078114 2.142535 3.396464 3.861435 42 H 3.895377 3.394933 2.139116 1.079620 2.158960 43 H 3.399966 3.862727 3.372340 2.159766 1.079914 44 H 2.886962 4.182672 5.160431 5.220389 4.249616 45 H 3.444909 4.433598 5.670214 6.125406 5.452923 46 H 3.359703 3.617612 4.723626 5.488652 5.324913 47 H 3.998184 4.617694 5.529486 5.915971 5.449003 48 H 2.664385 3.043250 3.800951 4.218113 3.951877 31 32 33 34 35 31 C 0.000000 32 H 5.784557 0.000000 33 H 2.898217 4.150031 0.000000 34 H 4.418024 5.319457 5.200299 0.000000 35 H 2.795690 7.020160 4.412558 3.510952 0.000000 36 H 7.754775 9.303087 8.051434 5.284379 5.196646 37 H 9.065056 9.273736 9.015719 5.698690 6.814434 38 H 10.967282 10.216240 10.810302 7.062907 8.930092 39 H 9.419501 8.369449 9.795272 5.002496 8.048283 40 H 7.107713 7.205574 7.771889 2.754981 5.593574 41 H 3.357593 5.079565 4.917756 3.149975 4.415178 42 H 3.376614 7.038851 5.143682 6.903121 5.940933 43 H 2.128576 7.028043 3.755856 6.533572 4.520371 44 H 2.960175 5.149501 2.562625 3.526826 2.457846 45 H 4.132008 4.662102 3.720725 2.376819 3.251533 46 H 4.351585 7.430489 6.361650 2.581168 3.053583 47 H 4.500965 8.585977 6.690187 3.872964 2.513624 48 H 3.200006 7.618593 5.749870 3.675561 2.478563 36 37 38 39 40 36 H 0.000000 37 H 2.283894 0.000000 38 H 4.695093 2.453482 0.000000 39 H 6.290855 4.941771 4.287109 0.000000 40 H 4.752522 4.282687 4.941476 2.469804 0.000000 41 H 8.189518 8.840790 10.147613 7.410546 5.484556 42 H 10.989796 12.191009 13.895453 11.622865 9.515023 43 H 9.594580 11.059847 13.041330 11.528850 9.220826 44 H 5.529480 6.674124 8.658934 8.025403 5.824921 45 H 4.819765 5.440490 7.167975 6.362311 4.324869 46 H 5.807139 6.822157 8.376437 6.277926 3.952293 47 H 5.431756 6.961122 8.835469 7.472488 5.096198 48 H 6.719340 8.081317 9.867328 7.989003 5.617733 41 42 43 44 45 41 H 0.000000 42 H 4.275922 0.000000 43 H 4.940802 2.519921 0.000000 44 H 4.640673 6.229808 4.702271 0.000000 45 H 4.474460 7.182320 6.118749 1.768765 0.000000 46 H 3.382830 6.441256 6.187693 4.648735 4.319776 47 H 4.731823 6.820390 6.074516 4.775333 4.899942 48 H 3.324130 5.108218 4.707328 4.427811 4.770752 46 47 48 46 H 0.000000 47 H 1.770492 0.000000 48 H 1.767597 1.767875 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393675 0.0703488 0.0656452 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.7263853892 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.6865623645 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65150.chk" B after Tr= -0.000800 -0.000089 0.000208 Rot= 1.000000 0.000005 -0.000013 0.000016 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39530700. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 2823 2321. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2064 293. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54787842 A.U. after 7 cycles NFock= 7 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 0.000002186 -0.000004466 -0.000004342 2 9 -0.000004497 0.000007737 -0.000000278 3 9 -0.000006397 0.000003440 0.000004510 4 8 0.000005723 0.000006741 -0.000000527 5 7 -0.000013520 -0.000015878 0.000007041 6 7 0.000000532 0.000010967 0.000003755 7 7 0.000000675 -0.000008970 0.000017819 8 7 -0.000005399 -0.000000416 0.000000946 9 7 -0.000005711 0.000006152 -0.000003862 10 6 0.000015104 0.000009312 -0.000014532 11 6 -0.000002478 -0.000006698 -0.000003895 12 6 0.000004811 0.000008380 0.000000439 13 6 -0.000015098 -0.000007710 0.000003595 14 6 0.000024429 0.000014647 0.000004558 15 6 -0.000012473 -0.000004054 -0.000001212 16 6 -0.000013390 -0.000000866 0.000002141 17 6 0.000001879 0.000001056 0.000001964 18 6 0.000000670 -0.000003282 0.000000568 19 6 0.000001600 -0.000016249 0.000002157 20 6 0.000000178 0.000000233 -0.000003900 21 6 0.000002899 -0.000005945 0.000000662 22 6 -0.000006519 0.000003727 -0.000009931 23 6 0.000004223 0.000000007 0.000003974 24 6 -0.000009956 0.000003593 -0.000000020 25 6 -0.000000468 -0.000000446 0.000000970 26 6 0.000007066 -0.000004748 -0.000006816 27 6 -0.000000686 -0.000004703 0.000007725 28 6 0.000003869 0.000003349 -0.000011237 29 6 0.000007558 -0.000002722 0.000000106 30 6 -0.000000537 -0.000000806 0.000008246 31 6 0.000001406 0.000006327 -0.000009840 32 1 0.000002797 -0.000001193 0.000002704 33 1 0.000002364 0.000003524 -0.000002017 34 1 -0.000002703 -0.000000066 -0.000003436 35 1 0.000000919 0.000003314 -0.000000959 36 1 -0.000001407 0.000001310 -0.000000890 37 1 -0.000002320 -0.000000285 0.000000197 38 1 -0.000000359 -0.000002297 0.000001209 39 1 0.000000607 -0.000001882 0.000000196 40 1 -0.000000247 -0.000001608 -0.000000254 41 1 -0.000000136 0.000002738 0.000003762 42 1 0.000002477 0.000001028 0.000001379 43 1 0.000000447 0.000002263 0.000000828 44 1 -0.000000078 -0.000000195 -0.000000922 45 1 0.000003581 -0.000004436 -0.000001113 46 1 0.000003643 0.000001942 -0.000000102 47 1 0.000001747 -0.000000942 -0.000000178 48 1 0.000000988 -0.000000925 -0.000001188 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024429 RMS 0.000005924 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000016704 RMS 0.000003733 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= -1.60D-08 DEPred=-1.92D-08 R= 8.34D-01 Trust test= 8.34D-01 RLast= 2.64D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 1 0 1 1 -1 0 0 Eigenvalues --- 0.00122 0.00303 0.00404 0.00595 0.00805 Eigenvalues --- 0.01112 0.01214 0.01380 0.01692 0.01760 Eigenvalues --- 0.01846 0.01894 0.01945 0.01961 0.02111 Eigenvalues --- 0.02128 0.02184 0.02191 0.02218 0.02227 Eigenvalues --- 0.02229 0.02252 0.02256 0.02261 0.02273 Eigenvalues --- 0.02281 0.02300 0.02309 0.02320 0.02322 Eigenvalues --- 0.02336 0.02390 0.02510 0.02576 0.02596 Eigenvalues --- 0.03804 0.04582 0.04915 0.05001 0.05354 Eigenvalues --- 0.05526 0.05671 0.05713 0.06020 0.06610 Eigenvalues --- 0.07372 0.08115 0.08314 0.09729 0.12803 Eigenvalues --- 0.15692 0.15861 0.15988 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16006 0.16008 Eigenvalues --- 0.16016 0.16146 0.16258 0.16443 0.17617 Eigenvalues --- 0.19142 0.19885 0.21806 0.22058 0.22422 Eigenvalues --- 0.22791 0.23004 0.23454 0.23564 0.24007 Eigenvalues --- 0.24341 0.24651 0.24940 0.24974 0.24993 Eigenvalues --- 0.25149 0.25364 0.25872 0.26474 0.26593 Eigenvalues --- 0.29585 0.29872 0.30884 0.31135 0.31378 Eigenvalues --- 0.33601 0.34060 0.34981 0.34992 0.35055 Eigenvalues --- 0.35138 0.35208 0.35537 0.35859 0.35950 Eigenvalues --- 0.35985 0.36002 0.36011 0.36044 0.36137 Eigenvalues --- 0.36325 0.36466 0.36498 0.36904 0.38045 Eigenvalues --- 0.39205 0.40443 0.41501 0.42184 0.42912 Eigenvalues --- 0.43588 0.44367 0.46085 0.46131 0.47271 Eigenvalues --- 0.47360 0.47527 0.47699 0.47934 0.48640 Eigenvalues --- 0.48924 0.49743 0.50195 0.50751 0.52963 Eigenvalues --- 0.53542 0.54251 0.54605 0.56817 0.60356 Eigenvalues --- 0.64562 0.69130 1.29208 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-9.84587388D-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: 1.42258 -0.42258 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00040917 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27547 -0.00000 0.00001 -0.00001 -0.00000 3.27547 R2 3.23733 0.00000 -0.00000 0.00001 0.00000 3.23733 R3 2.56530 0.00001 -0.00001 0.00001 -0.00000 2.56530 R4 2.53480 -0.00001 0.00001 -0.00001 0.00000 2.53480 R5 2.65004 -0.00000 0.00002 0.00000 0.00002 2.65006 R6 1.83392 -0.00000 -0.00000 0.00000 -0.00000 1.83392 R7 2.54773 0.00001 0.00001 0.00001 0.00001 2.54774 R8 2.54093 -0.00000 -0.00001 -0.00000 -0.00001 2.54092 R9 2.72100 -0.00001 0.00001 -0.00000 0.00000 2.72100 R10 2.49164 0.00001 -0.00000 0.00001 0.00000 2.49164 R11 2.56306 -0.00001 0.00000 -0.00001 -0.00001 2.56305 R12 2.48691 0.00000 0.00000 0.00000 0.00001 2.48691 R13 2.45779 -0.00000 -0.00001 0.00000 -0.00001 2.45778 R14 2.60049 -0.00000 0.00000 -0.00000 0.00000 2.60049 R15 2.18995 -0.00001 -0.00000 -0.00000 -0.00000 2.18994 R16 2.03544 0.00000 -0.00000 0.00000 0.00000 2.03544 R17 2.03596 0.00000 0.00000 -0.00000 -0.00000 2.03596 R18 2.92436 -0.00000 -0.00002 0.00001 -0.00001 2.92435 R19 2.05397 0.00000 0.00001 -0.00000 0.00000 2.05397 R20 2.05527 0.00000 -0.00000 0.00000 -0.00000 2.05527 R21 2.95020 -0.00001 -0.00001 -0.00002 -0.00002 2.95017 R22 2.86652 0.00001 -0.00001 0.00001 0.00000 2.86652 R23 2.88936 0.00001 -0.00001 0.00002 0.00001 2.88937 R24 2.83306 0.00000 -0.00000 0.00001 0.00001 2.83306 R25 2.06000 0.00000 0.00001 -0.00000 0.00001 2.06001 R26 2.05619 0.00000 -0.00000 0.00001 0.00000 2.05620 R27 2.05720 -0.00000 0.00000 -0.00000 0.00000 2.05720 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58349 -0.00000 0.00000 0.00000 0.00000 2.58350 R30 2.03345 -0.00000 -0.00000 -0.00000 -0.00000 2.03345 R31 2.77062 -0.00000 0.00000 0.00000 0.00001 2.77063 R32 2.69817 0.00000 0.00001 -0.00000 0.00001 2.69818 R33 2.64209 -0.00000 -0.00000 0.00000 0.00000 2.64209 R34 2.64101 -0.00000 -0.00000 -0.00000 -0.00000 2.64100 R35 2.61010 -0.00000 -0.00000 -0.00000 -0.00000 2.61009 R36 2.04280 0.00000 -0.00000 0.00000 0.00000 2.04280 R37 2.64216 -0.00000 -0.00000 -0.00000 -0.00000 2.64215 R38 2.04138 0.00000 0.00000 0.00000 0.00000 2.04138 R39 2.63993 -0.00000 -0.00000 -0.00000 -0.00001 2.63992 R40 2.61247 -0.00000 0.00000 0.00000 0.00000 2.61247 R41 2.04149 0.00000 -0.00000 0.00000 0.00000 2.04149 R42 2.04053 -0.00000 -0.00000 -0.00000 -0.00000 2.04052 R43 2.62832 -0.00001 0.00000 -0.00001 -0.00000 2.62832 R44 2.62605 0.00001 -0.00001 0.00002 0.00001 2.62606 R45 2.61274 0.00000 -0.00000 0.00001 0.00000 2.61274 R46 2.03734 -0.00000 -0.00000 0.00000 -0.00000 2.03734 R47 2.61240 -0.00001 -0.00000 -0.00001 -0.00001 2.61239 R48 2.62242 0.00000 0.00000 0.00000 0.00001 2.62242 R49 2.04019 -0.00000 -0.00000 -0.00000 -0.00000 2.04018 R50 2.60805 -0.00001 0.00000 -0.00001 -0.00001 2.60804 R51 2.04074 0.00000 0.00000 0.00000 0.00000 2.04074 A1 1.56128 0.00000 -0.00000 -0.00000 -0.00001 1.56127 A2 1.86098 -0.00000 0.00000 -0.00002 -0.00001 1.86097 A3 1.91586 -0.00001 0.00000 -0.00002 -0.00002 1.91584 A4 2.12332 0.00001 -0.00003 0.00003 -0.00000 2.12332 A5 2.24140 -0.00001 0.00002 -0.00001 0.00001 2.24141 A6 1.78267 0.00001 -0.00001 0.00002 0.00001 1.78268 A7 1.78440 0.00001 -0.00001 0.00001 0.00001 1.78441 A8 1.95912 0.00000 0.00001 0.00001 0.00002 1.95914 A9 2.01396 -0.00001 0.00001 -0.00002 -0.00001 2.01395 A10 2.12032 0.00000 0.00000 0.00000 0.00001 2.12033 A11 2.14887 0.00001 -0.00001 0.00001 0.00000 2.14887 A12 1.92785 -0.00000 0.00000 0.00000 0.00001 1.92786 A13 2.13768 0.00000 0.00000 0.00002 0.00002 2.13770 A14 2.21760 -0.00000 -0.00001 -0.00002 -0.00003 2.21757 A15 1.97335 0.00000 -0.00000 0.00001 0.00001 1.97336 A16 1.88250 -0.00000 0.00001 0.00000 0.00002 1.88252 A17 1.88180 0.00000 -0.00003 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Maximum Force 0.000017 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.002340 0.000006 NO RMS Displacement 0.000409 0.000004 NO Predicted change in Energy=-9.506501D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900894 8.086715 6.690760 2 9 0 -1.728586 11.014050 3.034124 3 9 0 2.309481 9.220569 -0.088400 4 8 0 1.183096 8.321533 4.465690 5 7 0 1.081919 11.276534 4.991550 6 7 0 2.353133 11.065698 5.388071 7 7 0 2.188823 12.999947 4.229027 8 7 0 -0.473138 7.322307 6.508521 9 7 0 3.562594 4.012818 12.045191 10 6 0 2.972813 12.125870 4.907934 11 6 0 1.006210 12.426930 4.299594 12 6 0 0.044090 10.308460 5.234513 13 6 0 0.064079 9.132777 4.228470 14 6 0 -1.251482 8.307175 4.386310 15 6 0 -1.243210 7.077325 3.477903 16 6 0 -1.419392 7.883001 5.814408 17 6 0 -2.169574 7.366354 8.062271 18 6 0 -0.873462 7.026131 7.791382 19 6 0 2.812659 4.525701 11.325799 20 6 0 0.072039 6.389167 8.713289 21 6 0 -0.186395 6.322415 10.085708 22 6 0 0.705987 5.711054 10.944548 23 6 0 1.886614 5.156653 10.440928 24 6 0 2.158644 5.224194 9.072348 25 6 0 1.256937 5.835221 8.221019 26 6 0 0.181220 9.636776 2.802553 27 6 0 1.215772 9.197843 1.983105 28 6 0 1.303697 9.659642 0.682873 29 6 0 0.394405 10.553277 0.148383 30 6 0 -0.638932 11.002658 0.958355 31 6 0 -0.723337 10.538753 2.255425 32 1 0 4.028383 12.277251 5.059666 33 1 0 0.081081 12.794387 3.887444 34 1 0 1.035217 7.887692 5.321097 35 1 0 -2.084282 8.956405 4.115597 36 1 0 -2.727965 7.216471 8.969813 37 1 0 -1.085074 6.766103 10.490778 38 1 0 0.501553 5.665495 12.004303 39 1 0 3.071891 4.796284 8.685115 40 1 0 1.460132 5.883005 7.161588 41 1 0 1.945736 8.504920 2.369549 42 1 0 0.500618 10.889905 -0.871899 43 1 0 -1.374096 11.707865 0.599979 44 1 0 -0.910667 10.826455 5.195713 45 1 0 0.187893 9.910812 6.236550 46 1 0 -0.383832 6.452392 3.712154 47 1 0 -2.151322 6.493456 3.617645 48 1 0 -1.180437 7.376564 2.433208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828518 0.000000 3 F 8.625001 5.410427 0.000000 4 O 4.656722 4.216269 4.776687 0.000000 5 N 5.378203 3.435019 5.616029 3.003131 0.000000 6 N 6.178685 4.712129 5.779112 3.122534 1.348208 7 N 7.490341 4.551668 5.739202 4.791144 2.185596 8 N 2.551770 5.222695 7.407141 2.813312 4.511687 9 N 9.329697 12.578281 13.263294 9.037470 10.424451 10 C 7.348039 5.181743 5.817571 4.227487 2.074570 11 C 6.310357 3.328175 5.588717 4.112561 1.344598 12 C 3.966074 2.912379 5.886332 2.415844 1.439891 13 C 3.993518 2.859947 4.866713 1.402352 2.492787 14 C 2.842473 3.063202 5.791181 2.435914 3.824679 15 C 3.753563 3.991282 5.471163 2.900127 5.032962 16 C 1.733304 4.198695 7.108918 2.963831 4.295314 17 C 1.713123 6.227553 9.483327 5.008808 5.940627 18 C 2.539033 6.266278 8.777109 4.119190 5.452386 19 C 8.173684 11.466188 12.352283 8.007803 9.417639 20 C 3.976257 7.542195 9.512765 4.796935 6.225557 21 C 4.691154 8.608985 10.869276 6.120178 7.218197 22 C 6.062019 9.829737 11.688191 7.001274 8.158069 23 C 6.750501 10.111356 11.294289 6.798152 8.233845 24 C 6.282111 9.224594 9.995652 5.636178 7.378555 25 C 4.969757 7.914385 9.034094 4.504408 6.329928 26 C 5.198103 2.365982 3.613908 2.345132 2.879544 27 C 6.351659 3.615590 2.342616 2.632910 3.659181 28 C 7.499827 4.069096 1.341361 4.014323 4.607409 29 C 7.729529 3.612050 2.345143 4.923602 4.944900 30 C 6.817599 2.344417 3.600650 4.775942 4.393518 31 C 5.516017 1.357499 4.053284 3.665491 3.360007 32 H 8.260505 6.232270 6.229006 4.908785 3.112511 33 H 6.238023 2.678180 5.791829 4.642762 2.127112 34 H 4.172357 4.758463 5.715152 0.970468 3.405148 35 H 2.838077 2.351596 6.086750 3.346847 4.021831 36 H 2.445672 7.117075 10.556679 6.066686 6.842946 37 H 4.413769 8.605861 11.378331 6.623114 7.435144 38 H 6.758157 10.679170 12.733444 8.021828 8.999961 39 H 7.104826 9.676719 9.855462 5.813645 7.719848 40 H 4.908825 7.316522 8.026397 3.645687 5.825999 41 H 6.506734 4.498670 2.585725 2.238093 3.911894 42 H 8.753398 4.499087 2.583127 5.962565 5.904865 43 H 7.248549 2.555799 4.497694 5.740227 5.050144 44 H 3.701667 2.318761 6.392971 3.345357 2.052963 45 H 3.615832 3.891729 6.706904 2.579182 2.052926 46 H 4.228322 4.803832 5.418574 2.552796 5.201694 47 H 3.541803 4.577659 6.408640 3.896073 5.934585 48 H 4.646616 3.727314 4.683843 3.257337 5.183931 6 7 8 9 10 6 N 0.000000 7 N 2.260907 0.000000 8 N 4.822468 6.672161 0.000000 9 N 9.773595 11.989502 7.608848 0.000000 10 C 1.318522 1.356306 6.124596 10.821733 0.000000 11 C 2.202711 1.316018 5.755432 11.718645 2.080443 12 C 2.434886 3.585385 3.287512 9.919693 3.462232 13 C 3.212574 4.412431 2.960581 9.977711 4.228595 14 C 4.648249 5.820872 2.465677 10.013754 5.718321 15 C 5.699960 6.886254 3.136506 10.290061 6.731096 16 C 4.954116 6.458776 1.300602 8.866857 6.173742 17 C 6.425837 8.088681 2.300864 7.743876 7.684203 18 C 5.701309 7.599635 1.376122 6.844964 7.008241 19 C 8.845301 11.070962 6.467120 1.158868 9.948730 20 C 6.174983 8.263885 2.455396 5.378902 7.470273 21 C 7.142530 9.194118 3.725355 4.819620 8.394643 22 C 7.890485 10.021227 4.864649 3.500803 9.095553 23 C 7.788827 10.009811 5.071717 2.586682 8.964588 24 C 6.909045 9.160841 4.231025 3.503755 8.101750 25 C 6.048564 8.254557 2.852584 4.823017 7.313893 26 C 3.666596 4.168480 4.418048 11.335296 4.291994 27 C 4.046759 4.521834 5.181645 11.560174 4.496127 28 C 5.021672 4.951393 6.523684 12.887649 5.169078 29 C 5.617251 5.085055 7.186317 13.940913 5.636893 30 C 5.345915 4.762632 6.661592 13.763307 5.468591 31 C 4.422195 4.293397 5.338253 12.521843 4.818326 32 H 2.093364 2.143882 6.849405 10.831222 1.077110 33 H 3.225286 2.145114 6.092690 12.481416 3.138540 34 H 3.441092 5.353371 2.001193 8.161845 4.678369 35 H 5.075329 5.884091 3.315440 10.918091 6.020591 36 H 7.311839 8.949774 3.339671 7.700161 8.549850 37 H 7.506358 9.422778 4.067210 5.621174 8.738518 38 H 8.738711 10.821090 5.822256 3.478934 9.909694 39 H 7.119879 9.377453 4.866784 3.484927 8.246196 40 H 5.550056 7.731867 2.497122 5.636268 6.807388 41 H 3.979326 4.870526 4.937673 10.789405 4.539776 42 H 6.530692 5.772501 8.255093 14.950627 6.406702 43 H 6.101675 5.247272 7.413212 14.648465 6.134234 44 H 3.278205 3.907095 3.767485 10.646645 4.105206 45 H 2.596525 4.192448 2.685384 8.939534 3.798352 46 H 5.619810 7.053806 2.929914 9.537573 6.699649 47 H 6.658072 7.845067 3.443902 10.479787 7.723062 48 H 5.901445 6.797009 4.136593 11.233937 6.777143 11 12 13 14 15 11 C 0.000000 12 C 2.507521 0.000000 13 C 3.426968 1.547500 0.000000 14 C 4.698624 2.530434 1.561163 0.000000 15 C 5.861172 3.896544 2.548968 1.528988 0.000000 16 C 5.368938 2.891524 2.505559 1.499193 2.477783 17 C 7.060649 4.642469 4.775719 3.903937 4.685949 18 C 6.700327 4.260654 4.243971 3.657662 4.329600 19 C 10.726614 8.843588 8.896737 8.886692 9.195125 20 C 7.537105 5.240565 5.257477 4.914591 5.441755 21 C 8.495088 6.282975 6.501393 6.128361 6.734228 22 C 9.452436 7.360622 7.564783 7.319974 7.836890 23 C 9.557616 7.552667 7.597752 7.512112 7.872007 24 C 8.717035 6.711936 6.567144 6.564502 6.804742 25 C 7.674051 5.513627 5.313872 5.206507 5.503699 26 C 3.272109 2.526736 1.516896 2.515702 3.005975 27 C 3.979577 3.630146 2.524340 3.557531 3.574579 28 C 4.563666 4.767075 3.792821 4.698250 4.579006 29 C 4.595370 5.104055 4.332902 5.070892 5.084263 30 C 3.987345 4.385654 3.832013 4.403603 4.703351 31 C 3.276456 3.084954 2.547488 3.130423 3.707588 32 H 3.119879 4.447617 5.127798 6.640172 7.571717 33 H 1.077384 2.827684 3.677497 4.707405 5.882710 34 H 4.652847 2.617241 1.920203 2.505750 3.040606 35 H 4.650756 2.758622 2.158541 1.090111 2.155226 36 H 7.931197 5.585441 5.826497 4.937422 5.690776 37 H 8.645761 6.438294 6.792511 6.298184 7.021558 38 H 10.263246 8.221706 8.525081 8.251389 8.816856 39 H 9.040276 7.173445 6.907517 7.035455 7.137107 40 H 7.156815 5.030253 4.594906 4.575108 4.722710 41 H 4.471012 3.882916 2.718533 3.785318 3.665495 42 H 5.418709 6.150997 5.412193 6.114664 6.041315 43 H 4.457585 5.044650 4.676042 5.090779 5.453575 44 H 2.653105 1.086916 2.180421 2.667969 4.137322 45 H 3.279068 1.087603 2.157094 2.840218 4.205572 46 H 6.162174 4.167728 2.766164 2.155811 1.088092 47 H 6.755824 4.689174 3.499588 2.165672 1.088622 48 H 5.811284 4.235894 2.802868 2.164647 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.425405 0.000000 18 C 2.222767 1.367128 0.000000 19 C 7.717328 6.598680 5.686101 0.000000 20 C 3.586003 2.530523 1.466153 4.220038 0.000000 21 C 4.711657 3.019454 2.496239 3.709493 1.398134 22 C 5.962628 4.395042 3.763847 2.447137 2.416660 23 C 6.306135 5.195522 4.258293 1.427815 2.792224 24 C 5.521392 4.933820 3.752535 2.448197 2.416611 25 C 4.141004 3.756402 2.478196 3.711438 1.397559 26 C 3.835225 6.192389 5.728546 10.280724 6.745048 27 C 4.832368 7.195219 6.543494 10.567161 7.381881 28 C 6.074892 8.472208 7.887098 11.912439 8.757886 29 C 6.521048 8.908428 8.512560 12.927268 9.528974 30 C 5.824313 8.125958 7.909363 12.702297 9.051451 31 C 4.494871 6.773122 6.558039 11.442541 7.717233 32 H 7.039696 8.458559 7.685351 10.041361 7.979421 33 H 5.485100 7.208202 7.030268 11.452591 8.019708 34 H 2.503693 4.249296 3.238464 7.107653 3.831482 35 H 2.116656 4.255793 4.324747 9.777432 5.690272 36 H 3.480403 1.076056 2.205472 6.594652 2.930914 37 H 4.819509 2.726553 2.720135 4.572635 2.154172 38 H 6.849976 5.056427 4.635806 2.664715 3.396904 39 H 6.159578 5.870788 4.619176 2.667138 3.396643 40 H 3.755867 4.023223 2.673768 4.583913 2.142610 41 H 4.855710 7.116122 6.287366 9.838707 6.944796 42 H 7.578563 9.968186 9.584847 13.951075 10.597932 43 H 6.466986 8.669908 8.595671 13.570395 9.808448 44 H 3.050492 4.666294 4.602319 9.546759 5.747049 45 H 2.621753 3.919844 3.444614 7.860616 4.306930 46 H 2.745632 4.790378 4.148375 8.479226 5.022267 47 H 2.700430 4.529568 4.397357 9.377036 5.560557 48 H 3.427257 5.715318 5.378390 10.156300 6.479434 21 22 23 24 25 21 C 0.000000 22 C 1.381201 0.000000 23 C 2.404694 1.398167 0.000000 24 C 2.780683 2.419169 1.396988 0.000000 25 C 2.407828 2.781470 2.405191 1.382458 0.000000 26 C 8.010273 9.054212 9.018017 7.917791 6.705874 27 C 8.711276 9.629384 9.397660 8.181458 7.086641 28 C 10.088150 11.011384 10.762729 9.528244 8.452930 29 C 10.816097 11.836443 11.716942 10.542714 9.389966 30 C 10.267328 11.381297 11.422493 10.346688 9.112793 31 C 8.909497 10.042435 10.138112 9.111575 7.850669 32 H 8.859206 9.422584 9.178675 8.327254 7.692517 33 H 8.965291 10.018326 10.224632 9.407834 8.282059 34 H 5.161777 6.038985 5.864821 4.735841 3.559683 35 H 6.795741 8.059310 8.379495 7.516728 6.144918 36 H 2.916185 4.237675 5.263209 5.278128 4.283456 37 H 1.081002 2.127660 3.379903 3.861494 3.391661 38 H 2.141454 1.080254 2.149757 3.396624 3.861690 39 H 3.860980 3.396960 2.148866 1.080312 2.142156 40 H 3.384466 3.861229 3.385786 2.138447 1.079798 41 H 8.297495 9.103476 8.738510 7.465655 6.468496 42 H 11.891304 12.903143 12.758183 11.564489 10.430868 43 H 10.972364 12.136664 12.263560 11.238296 9.974494 44 H 6.687525 7.863206 8.214847 7.472235 6.226026 45 H 5.275671 6.330217 6.569969 5.821513 4.657405 46 H 6.377935 7.351517 7.218744 6.058410 4.837652 47 H 6.762103 7.903156 8.040470 7.066868 5.765462 48 H 7.788460 8.875553 8.857675 7.736947 6.466474 26 27 28 29 30 26 C 0.000000 27 C 1.390847 0.000000 28 C 2.398650 1.382604 0.000000 29 C 2.816033 2.424469 1.382416 0.000000 30 C 2.437078 2.783415 2.377686 1.387726 0.000000 31 C 1.389653 2.373256 2.711941 2.385201 1.380117 32 H 5.183371 5.182544 5.782050 6.348117 6.342648 33 H 3.340289 4.224827 4.646578 4.370506 3.508315 34 H 3.183028 3.590444 4.972425 5.854311 5.615987 35 H 2.705455 3.936518 4.874068 4.942942 4.030430 36 H 7.235767 8.263957 9.533979 9.934842 9.103995 37 H 8.303798 9.142634 10.501133 11.112906 10.441002 38 H 10.027257 10.649507 12.032100 12.824380 12.320673 39 H 8.148059 8.230178 9.529672 10.638971 10.582632 40 H 5.893012 6.153417 7.500747 8.493071 8.312461 41 H 2.140586 1.078113 2.142539 3.396465 3.861434 42 H 3.895376 3.394933 2.139112 1.079618 2.158963 43 H 3.399964 3.862728 3.372338 2.159770 1.079915 44 H 2.887000 4.182699 5.160483 5.220477 4.249717 45 H 3.444920 4.433582 5.670223 6.125453 5.452990 46 H 3.359606 3.617436 4.723426 5.488476 5.324791 47 H 3.998197 4.617657 5.529446 5.915966 5.449040 48 H 2.664411 3.043267 3.800927 4.218064 3.951832 31 32 33 34 35 31 C 0.000000 32 H 5.784893 0.000000 33 H 2.898009 4.150028 0.000000 34 H 4.418029 5.319363 5.200135 0.000000 35 H 2.795753 7.020254 4.412591 3.510933 0.000000 36 H 7.754940 9.303170 8.051979 5.284430 5.196644 37 H 9.065582 9.274544 9.016882 5.699052 6.814600 38 H 10.967662 10.216743 10.811166 7.063158 8.930191 39 H 9.419162 8.368012 9.794501 5.002146 8.048181 40 H 7.107317 7.204191 7.771036 2.754402 5.593453 41 H 3.357596 5.079827 4.917365 3.149866 4.415152 42 H 3.376616 7.039413 5.143385 6.903064 5.940981 43 H 2.128571 7.028499 3.755729 6.533565 4.520450 44 H 2.960263 5.149518 2.562790 3.526828 2.457867 45 H 4.132070 4.662022 3.720848 2.376768 3.251478 46 H 4.351513 7.430505 6.361428 2.581178 3.053584 47 H 4.501023 8.586062 6.690153 3.872941 2.513676 48 H 3.199999 7.618847 5.749700 3.675634 2.478562 36 37 38 39 40 36 H 0.000000 37 H 2.283694 0.000000 38 H 4.695045 2.453463 0.000000 39 H 6.291000 4.941757 4.287093 0.000000 40 H 4.752679 4.282691 4.941464 2.469790 0.000000 41 H 8.189448 8.841021 10.147733 7.410033 5.483966 42 H 10.989866 12.191415 13.895721 11.622401 9.514549 43 H 9.594775 11.060401 13.041737 11.528495 9.220442 44 H 5.529772 6.674922 8.659490 8.024939 5.824349 45 H 4.820003 5.441333 7.168548 6.361707 4.324063 46 H 5.807043 6.822016 8.376326 6.278141 3.952594 47 H 5.431479 6.960688 8.835117 7.472724 5.096546 48 H 6.719202 8.081225 9.867255 7.989148 5.617909 41 42 43 44 45 41 H 0.000000 42 H 4.275922 0.000000 43 H 4.940802 2.519927 0.000000 44 H 4.640665 6.229902 4.702385 0.000000 45 H 4.474398 7.182372 6.118835 1.768778 0.000000 46 H 3.382653 6.441065 6.187589 4.648755 4.319735 47 H 4.731766 6.820378 6.074574 4.775395 4.899889 48 H 3.324184 5.108155 4.707271 4.427862 4.770760 46 47 48 46 H 0.000000 47 H 1.770491 0.000000 48 H 1.767591 1.767876 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393570 0.0703502 0.0656445 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.7154200253 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.6755972362 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65150.chk" B after Tr= -0.000354 -0.000093 0.000158 Rot= 1.000000 0.000005 -0.000006 0.000007 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2322 102. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 1367 31. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54787843 A.U. after 6 cycles NFock= 6 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 0.000003392 -0.000004568 -0.000002275 2 9 -0.000002217 0.000004753 0.000002715 3 9 -0.000005849 0.000003555 0.000004839 4 8 0.000002851 0.000005270 0.000002281 5 7 -0.000004440 -0.000014852 0.000006524 6 7 0.000001911 0.000001094 -0.000003959 7 7 -0.000000909 -0.000012220 0.000004386 8 7 0.000001082 -0.000000584 0.000000221 9 7 -0.000008407 -0.000007540 -0.000003771 10 6 0.000006299 0.000011116 0.000000697 11 6 -0.000002831 0.000004041 -0.000000560 12 6 0.000004582 0.000011283 0.000000719 13 6 -0.000006265 -0.000011989 0.000003326 14 6 0.000017016 0.000012930 0.000004322 15 6 -0.000008648 -0.000003103 -0.000002832 16 6 -0.000012782 0.000000324 0.000001395 17 6 0.000001209 0.000000906 0.000003851 18 6 -0.000001903 -0.000002183 -0.000001881 19 6 0.000007581 0.000009870 0.000003147 20 6 -0.000001335 0.000000147 -0.000003389 21 6 0.000001730 -0.000003017 0.000002477 22 6 -0.000007896 0.000001959 -0.000005840 23 6 0.000000404 -0.000010291 0.000000895 24 6 -0.000007407 0.000001048 -0.000001964 25 6 0.000000832 -0.000000500 0.000000142 26 6 0.000003696 0.000000083 -0.000005143 27 6 -0.000000593 -0.000002270 0.000004595 28 6 0.000006530 0.000000452 -0.000011921 29 6 0.000004323 -0.000000626 0.000002098 30 6 -0.000000220 0.000000421 0.000005236 31 6 0.000002540 0.000002771 -0.000007450 32 1 0.000001936 -0.000002088 0.000002613 33 1 0.000001630 0.000001833 -0.000001181 34 1 -0.000002413 -0.000000201 -0.000002618 35 1 0.000001230 0.000002580 -0.000001599 36 1 -0.000001855 0.000000851 -0.000000424 37 1 -0.000001758 -0.000000284 -0.000000077 38 1 -0.000001401 -0.000002132 0.000000552 39 1 -0.000000136 -0.000001974 -0.000000630 40 1 -0.000000052 -0.000001243 -0.000000512 41 1 -0.000000436 0.000002034 0.000002565 42 1 0.000002405 0.000001243 0.000000600 43 1 0.000001110 0.000001889 0.000000647 44 1 -0.000000394 -0.000000253 -0.000001501 45 1 0.000000852 -0.000002974 -0.000000409 46 1 0.000002816 0.000001839 0.000000217 47 1 0.000001836 0.000000633 0.000000188 48 1 0.000000355 -0.000000035 -0.000001311 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017016 RMS 0.000004602 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014075 RMS 0.000002400 Search for a local minimum. Step number 15 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 DE= -9.53D-09 DEPred=-9.51D-09 R= 1.00D+00 Trust test= 1.00D+00 RLast= 1.42D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 1 0 1 1 -1 0 0 Eigenvalues --- 0.00109 0.00236 0.00393 0.00578 0.00830 Eigenvalues --- 0.01112 0.01214 0.01356 0.01689 0.01759 Eigenvalues --- 0.01844 0.01884 0.01939 0.02110 0.02120 Eigenvalues --- 0.02180 0.02191 0.02215 0.02227 0.02229 Eigenvalues --- 0.02239 0.02254 0.02259 0.02261 0.02269 Eigenvalues --- 0.02281 0.02300 0.02309 0.02316 0.02320 Eigenvalues --- 0.02386 0.02436 0.02548 0.02583 0.03466 Eigenvalues --- 0.04104 0.04611 0.04976 0.05359 0.05472 Eigenvalues --- 0.05528 0.05623 0.05711 0.05988 0.06738 Eigenvalues --- 0.07487 0.08127 0.08353 0.09669 0.12792 Eigenvalues --- 0.15669 0.15819 0.15872 0.15992 0.15999 Eigenvalues --- 0.16000 0.16000 0.16003 0.16006 0.16008 Eigenvalues --- 0.16015 0.16046 0.16224 0.16416 0.17153 Eigenvalues --- 0.19077 0.19780 0.21297 0.22042 0.22408 Eigenvalues --- 0.22653 0.22950 0.23493 0.23567 0.23951 Eigenvalues --- 0.24493 0.24601 0.24877 0.24969 0.24993 Eigenvalues --- 0.25026 0.25281 0.25881 0.26439 0.26831 Eigenvalues --- 0.29488 0.29895 0.30737 0.31137 0.31550 Eigenvalues --- 0.33425 0.34096 0.34958 0.34987 0.35042 Eigenvalues --- 0.35100 0.35176 0.35259 0.35844 0.35950 Eigenvalues --- 0.35985 0.35995 0.36011 0.36048 0.36148 Eigenvalues --- 0.36356 0.36465 0.36500 0.37130 0.37378 Eigenvalues --- 0.39195 0.40447 0.41576 0.42199 0.42914 Eigenvalues --- 0.43673 0.44402 0.46104 0.46292 0.47090 Eigenvalues --- 0.47298 0.47458 0.47798 0.47906 0.48385 Eigenvalues --- 0.48871 0.49964 0.50297 0.51022 0.52939 Eigenvalues --- 0.53079 0.53567 0.54506 0.56726 0.60384 Eigenvalues --- 0.64626 0.68568 1.28928 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-6.22176778D-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: 2.01431 -1.01431 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00050745 RMS(Int)= 0.00000010 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 3.27547 -0.00000 -0.00000 -0.00001 -0.00001 3.27546 R2 3.23733 0.00000 0.00000 -0.00000 0.00000 3.23734 R3 2.56530 0.00001 -0.00000 0.00000 0.00000 2.56531 R4 2.53480 -0.00001 0.00000 -0.00001 -0.00000 2.53480 R5 2.65006 -0.00000 0.00002 -0.00000 0.00001 2.65007 R6 1.83392 -0.00000 -0.00000 -0.00000 -0.00000 1.83392 R7 2.54774 0.00000 0.00001 0.00000 0.00002 2.54776 R8 2.54092 0.00000 -0.00001 0.00000 -0.00000 2.54092 R9 2.72100 -0.00001 0.00000 -0.00001 -0.00001 2.72100 R10 2.49164 0.00000 0.00000 0.00000 0.00001 2.49165 R11 2.56305 -0.00000 -0.00001 -0.00000 -0.00001 2.56303 R12 2.48691 -0.00000 0.00001 -0.00000 0.00000 2.48692 R13 2.45778 0.00000 -0.00001 0.00000 -0.00001 2.45777 R14 2.60049 -0.00000 0.00000 0.00000 0.00000 2.60049 R15 2.18994 -0.00000 -0.00000 -0.00000 -0.00000 2.18994 R16 2.03544 0.00000 0.00000 0.00000 0.00000 2.03545 R17 2.03596 0.00000 -0.00000 0.00000 0.00000 2.03596 R18 2.92435 -0.00000 -0.00001 0.00000 -0.00001 2.92434 R19 2.05397 0.00000 0.00000 0.00000 0.00000 2.05398 R20 2.05527 0.00000 -0.00000 0.00000 -0.00000 2.05527 R21 2.95017 -0.00001 -0.00002 -0.00002 -0.00004 2.95013 R22 2.86652 0.00001 0.00000 0.00001 0.00001 2.86653 R23 2.88937 0.00000 0.00001 0.00001 0.00002 2.88938 R24 2.83306 0.00000 0.00001 0.00000 0.00001 2.83307 R25 2.06001 0.00000 0.00001 0.00000 0.00001 2.06002 R26 2.05620 0.00000 0.00000 0.00000 0.00001 2.05620 R27 2.05720 -0.00000 0.00000 -0.00000 -0.00000 2.05720 R28 2.05700 0.00000 -0.00000 0.00000 -0.00000 2.05700 R29 2.58350 -0.00000 0.00000 -0.00000 0.00000 2.58350 R30 2.03345 0.00000 -0.00000 0.00000 -0.00000 2.03345 R31 2.77063 -0.00000 0.00001 -0.00001 0.00000 2.77063 R32 2.69818 -0.00000 0.00001 -0.00000 0.00000 2.69818 R33 2.64209 0.00000 0.00000 0.00000 0.00000 2.64209 R34 2.64100 0.00000 -0.00000 -0.00000 -0.00000 2.64100 R35 2.61009 -0.00000 -0.00000 -0.00000 -0.00001 2.61008 R36 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 R37 2.64215 0.00000 -0.00000 0.00000 -0.00000 2.64215 R38 2.04138 0.00000 0.00000 0.00000 0.00000 2.04139 R39 2.63992 0.00000 -0.00001 -0.00000 -0.00001 2.63992 R40 2.61247 -0.00000 0.00000 -0.00000 -0.00000 2.61247 R41 2.04149 0.00000 0.00000 0.00000 0.00000 2.04150 R42 2.04052 0.00000 -0.00000 0.00000 -0.00000 2.04052 R43 2.62832 -0.00000 -0.00000 -0.00000 -0.00001 2.62831 R44 2.62606 0.00000 0.00001 0.00000 0.00001 2.62608 R45 2.61274 0.00001 0.00000 0.00000 0.00001 2.61275 R46 2.03734 -0.00000 -0.00000 -0.00000 -0.00000 2.03734 R47 2.61239 -0.00000 -0.00001 -0.00000 -0.00001 2.61238 R48 2.62242 0.00000 0.00001 0.00000 0.00001 2.62243 R49 2.04018 0.00000 -0.00000 0.00000 -0.00000 2.04018 R50 2.60804 -0.00000 -0.00001 -0.00000 -0.00001 2.60803 R51 2.04074 0.00000 0.00000 0.00000 0.00000 2.04075 A1 1.56127 0.00000 -0.00001 0.00001 0.00000 1.56128 A2 1.86097 -0.00000 -0.00001 -0.00002 -0.00003 1.86094 A3 1.91584 -0.00000 -0.00002 0.00000 -0.00001 1.91583 A4 2.12332 0.00001 -0.00000 0.00001 0.00001 2.12333 A5 2.24141 -0.00001 0.00001 -0.00001 0.00000 2.24142 A6 1.78268 0.00000 0.00001 -0.00000 0.00001 1.78269 A7 1.78441 0.00001 0.00001 0.00001 0.00002 1.78443 A8 1.95914 0.00000 0.00002 0.00000 0.00002 1.95916 A9 2.01395 -0.00001 -0.00001 -0.00000 -0.00002 2.01393 A10 2.12033 0.00000 0.00001 -0.00000 0.00000 2.12033 A11 2.14887 0.00000 0.00000 0.00001 0.00001 2.14889 A12 1.92786 -0.00000 0.00001 -0.00001 -0.00000 1.92786 A13 2.13770 0.00000 0.00002 0.00001 0.00003 2.13773 A14 2.21757 -0.00000 -0.00003 -0.00000 -0.00003 2.21754 A15 1.97336 -0.00000 0.00001 0.00000 0.00001 1.97337 A16 1.88252 0.00000 0.00002 0.00001 0.00002 1.88254 A17 1.88176 0.00000 -0.00004 0.00000 -0.00004 1.88173 A18 1.92859 -0.00000 0.00001 0.00000 0.00002 1.92860 A19 1.89598 -0.00000 -0.00003 -0.00002 -0.00004 1.89594 A20 1.89999 0.00000 0.00002 0.00001 0.00003 1.90001 A21 1.91753 -0.00000 -0.00003 -0.00001 -0.00005 1.91749 A22 1.92772 0.00000 0.00001 0.00000 0.00001 1.92773 A23 1.86460 -0.00000 -0.00003 0.00000 -0.00003 1.86457 A24 1.90198 -0.00000 0.00001 -0.00001 0.00000 1.90198 A25 1.93873 -0.00000 0.00004 0.00001 0.00005 1.93878 A26 1.91328 0.00000 0.00000 0.00000 0.00001 1.91328 A27 1.93986 0.00000 0.00002 0.00000 0.00002 1.93988 A28 1.91805 0.00001 0.00004 0.00001 0.00005 1.91810 A29 1.87938 -0.00000 -0.00001 -0.00000 -0.00002 1.87936 A30 1.91662 -0.00001 -0.00004 -0.00002 -0.00006 1.91656 A31 1.91308 0.00000 0.00000 -0.00000 0.00000 1.91308 A32 1.89600 0.00000 -0.00001 0.00001 0.00000 1.89600 A33 1.91595 -0.00000 -0.00002 -0.00001 -0.00003 1.91592 A34 1.92904 0.00000 0.00001 0.00000 0.00002 1.92905 A35 1.92772 0.00000 0.00001 0.00001 0.00002 1.92774 A36 1.89987 0.00000 -0.00000 0.00000 -0.00000 1.89987 A37 1.89543 -0.00000 -0.00001 -0.00000 -0.00001 1.89542 A38 1.89520 -0.00000 0.00000 0.00001 0.00001 1.89521 A39 1.98525 -0.00000 -0.00000 -0.00000 -0.00001 1.98525 A40 2.14611 0.00001 -0.00000 0.00002 0.00001 2.14612 A41 2.15180 -0.00001 0.00001 -0.00001 -0.00001 2.15180 A42 1.92915 -0.00000 0.00001 -0.00001 0.00001 1.92915 A43 2.10861 0.00000 -0.00002 -0.00000 -0.00003 2.10859 A44 2.24518 0.00000 0.00001 0.00001 0.00002 2.24520 A45 1.98991 0.00000 -0.00002 0.00000 -0.00002 1.98989 A46 2.08527 -0.00000 -0.00000 -0.00000 -0.00001 2.08527 A47 2.20795 0.00000 0.00003 0.00000 0.00003 2.20798 A48 2.11621 -0.00000 0.00001 -0.00000 0.00001 2.11621 A49 2.09148 0.00000 0.00001 0.00000 0.00001 2.09149 A50 2.07550 0.00000 -0.00002 -0.00000 -0.00002 2.07548 A51 2.10840 0.00000 0.00001 0.00000 0.00001 2.10841 A52 2.09659 0.00000 0.00001 0.00000 0.00001 2.09660 A53 2.07807 -0.00000 -0.00002 -0.00000 -0.00002 2.07805 A54 2.09105 0.00000 0.00001 0.00000 0.00001 2.09106 A55 2.10181 0.00000 0.00000 0.00000 0.00000 2.10181 A56 2.09029 -0.00000 -0.00001 -0.00000 -0.00001 2.09028 A57 2.09400 0.00000 0.00001 0.00000 0.00001 2.09401 A58 2.09694 0.00000 0.00001 0.00000 0.00001 2.09695 A59 2.09224 -0.00000 -0.00002 -0.00000 -0.00002 2.09222 A60 2.09168 0.00000 0.00001 0.00000 0.00001 2.09169 A61 2.09049 -0.00000 -0.00001 -0.00000 -0.00001 2.09048 A62 2.10101 -0.00000 -0.00000 -0.00000 -0.00000 2.10101 A63 2.10747 -0.00000 0.00001 -0.00000 0.00000 2.10747 A64 2.08013 0.00000 0.00001 0.00000 0.00001 2.08014 A65 2.09556 -0.00000 -0.00001 -0.00000 -0.00001 2.09555 A66 2.10183 -0.00000 -0.00003 -0.00000 -0.00003 2.10179 A67 2.13589 0.00000 0.00002 0.00000 0.00003 2.13591 A68 2.04547 0.00000 0.00000 0.00000 0.00000 2.04547 A69 2.08974 0.00000 -0.00000 0.00000 -0.00000 2.08974 A70 2.08895 -0.00000 -0.00000 -0.00001 -0.00001 2.08894 A71 2.10447 0.00000 0.00001 0.00001 0.00001 2.10449 A72 2.07041 0.00000 -0.00000 0.00000 0.00000 2.07041 A73 2.07429 0.00000 -0.00000 0.00000 -0.00000 2.07428 A74 2.13848 -0.00000 0.00001 -0.00000 0.00000 2.13849 A75 2.06400 0.00000 -0.00000 0.00000 -0.00000 2.06399 A76 2.09698 -0.00000 0.00000 -0.00000 -0.00000 2.09698 A77 2.12219 0.00000 0.00000 0.00000 0.00000 2.12219 A78 2.07743 0.00000 0.00000 0.00000 0.00000 2.07744 A79 2.12314 0.00000 0.00000 -0.00000 0.00000 2.12314 A80 2.08261 -0.00000 -0.00001 0.00000 -0.00001 2.08260 A81 2.07536 0.00000 0.00001 0.00000 0.00001 2.07537 A82 2.05636 -0.00000 -0.00000 -0.00000 -0.00000 2.05636 A83 2.15123 -0.00000 -0.00001 -0.00000 -0.00001 2.15123 A84 3.14006 -0.00000 -0.00003 0.00000 -0.00003 3.14003 A85 3.14300 0.00001 -0.00037 0.00077 0.00040 3.14339 D1 -0.00014 0.00000 0.00000 0.00004 0.00005 -0.00009 D2 3.13498 0.00000 -0.00009 0.00002 -0.00008 3.13491 D3 0.00586 -0.00000 -0.00001 -0.00005 -0.00006 0.00580 D4 -3.11397 -0.00000 -0.00006 -0.00003 -0.00009 -3.11406 D5 1.19278 0.00000 0.00003 0.00007 0.00010 1.19288 D6 -0.90593 0.00000 0.00003 0.00008 0.00012 -0.90581 D7 -2.98570 0.00000 0.00005 0.00007 0.00012 -2.98558 D8 0.00635 0.00000 -0.00004 0.00006 0.00002 0.00637 D9 3.07660 0.00000 -0.00006 0.00005 -0.00001 3.07659 D10 -0.00848 -0.00000 -0.00002 -0.00000 -0.00002 -0.00851 D11 -3.13961 -0.00000 0.00004 -0.00003 0.00001 -3.13959 D12 -3.07255 -0.00000 0.00000 0.00001 0.00001 -3.07254 D13 0.07951 -0.00000 0.00007 -0.00002 0.00005 0.07956 D14 -1.38405 -0.00000 -0.00026 0.00004 -0.00022 -1.38427 D15 2.76133 0.00000 -0.00030 0.00003 -0.00027 2.76106 D16 0.71218 -0.00000 -0.00031 0.00002 -0.00029 0.71189 D17 1.67182 -0.00000 -0.00029 0.00003 -0.00026 1.67156 D18 -0.46599 0.00000 -0.00032 0.00002 -0.00030 -0.46630 D19 -2.51514 -0.00000 -0.00034 0.00001 -0.00033 -2.51547 D20 -0.00243 -0.00000 0.00009 -0.00010 -0.00001 -0.00244 D21 3.13093 -0.00000 -0.00001 -0.00000 -0.00002 3.13091 D22 -0.00241 0.00000 -0.00010 0.00010 -0.00001 -0.00242 D23 -3.13562 0.00000 -0.00000 0.00000 0.00000 -3.13562 D24 0.00640 -0.00000 0.00007 -0.00005 0.00002 0.00642 D25 3.13693 -0.00000 0.00000 -0.00003 -0.00002 3.13690 D26 -0.00565 -0.00000 -0.00000 -0.00002 -0.00003 -0.00568 D27 -3.14075 0.00000 0.00010 0.00001 0.00010 -3.14065 D28 0.01043 -0.00000 -0.00000 -0.00002 -0.00002 0.01040 D29 -3.14121 -0.00000 0.00001 0.00001 0.00002 -3.14120 D30 1.22805 0.00000 -0.00010 -0.00009 -0.00019 1.22786 D31 -2.94089 0.00000 -0.00010 -0.00010 -0.00020 -2.94109 D32 -0.83124 0.00000 -0.00007 -0.00010 -0.00016 -0.83141 D33 -2.94323 -0.00000 -0.00006 -0.00008 -0.00014 -2.94337 D34 -0.82898 0.00000 -0.00006 -0.00009 -0.00015 -0.82913 D35 1.28066 0.00000 -0.00003 -0.00008 -0.00011 1.28055 D36 -0.86003 -0.00000 -0.00004 -0.00009 -0.00013 -0.86015 D37 1.25422 0.00000 -0.00005 -0.00009 -0.00014 1.25408 D38 -2.91932 0.00000 -0.00001 -0.00009 -0.00009 -2.91942 D39 -0.96839 0.00000 -0.00003 -0.00004 -0.00007 -0.96846 D40 1.15689 -0.00000 -0.00004 -0.00006 -0.00010 1.15679 D41 -3.06394 0.00000 -0.00004 -0.00004 -0.00008 -3.06402 D42 -3.07640 0.00000 0.00000 -0.00003 -0.00003 -3.07643 D43 -0.95112 -0.00000 -0.00001 -0.00004 -0.00005 -0.95118 D44 1.11123 0.00000 -0.00001 -0.00002 -0.00003 1.11120 D45 1.08162 0.00000 -0.00006 -0.00004 -0.00010 1.08153 D46 -3.07628 -0.00000 -0.00008 -0.00005 -0.00013 -3.07641 D47 -1.01393 0.00000 -0.00007 -0.00003 -0.00010 -1.01403 D48 0.07360 0.00000 0.00004 0.00007 0.00011 0.07371 D49 -3.07228 0.00000 0.00003 0.00007 0.00010 -3.07217 D50 2.16470 0.00000 0.00000 0.00006 0.00007 2.16477 D51 -0.98117 0.00000 -0.00000 0.00006 0.00006 -0.98111 D52 -2.01551 0.00000 0.00005 0.00006 0.00011 -2.01541 D53 1.12180 0.00000 0.00004 0.00006 0.00010 1.12190 D54 1.01629 0.00000 -0.00007 -0.00009 -0.00017 1.01613 D55 3.11220 0.00000 -0.00008 -0.00010 -0.00018 3.11202 D56 -1.07328 0.00000 -0.00006 -0.00009 -0.00015 -1.07343 D57 -1.10982 -0.00000 -0.00011 -0.00010 -0.00021 -1.11003 D58 0.98609 -0.00000 -0.00011 -0.00010 -0.00022 0.98587 D59 3.08379 -0.00000 -0.00009 -0.00009 -0.00019 3.08360 D60 3.09174 -0.00000 -0.00008 -0.00010 -0.00017 3.09157 D61 -1.09553 -0.00000 -0.00008 -0.00010 -0.00018 -1.09572 D62 1.00217 0.00000 -0.00006 -0.00009 -0.00015 1.00201 D63 2.29730 0.00000 0.00018 0.00008 0.00026 2.29756 D64 -0.85139 0.00000 0.00008 0.00005 0.00013 -0.85126 D65 -1.84681 0.00000 0.00021 0.00008 0.00028 -1.84652 D66 1.28770 0.00000 0.00010 0.00005 0.00015 1.28784 D67 0.24525 0.00000 0.00018 0.00007 0.00025 0.24550 D68 -2.90343 -0.00000 0.00007 0.00004 0.00011 -2.90332 D69 -0.01033 0.00000 0.00001 0.00005 0.00006 -0.01027 D70 -3.14105 0.00000 -0.00001 0.00002 0.00002 -3.14103 D71 3.10733 0.00000 0.00007 0.00003 0.00010 3.10742 D72 -0.02339 -0.00000 0.00006 -0.00000 0.00006 -0.02333 D73 2.90697 0.00000 0.00050 0.00006 0.00056 2.90753 D74 -0.23462 0.00000 0.00050 0.00006 0.00055 -0.23407 D75 -0.24604 0.00000 0.00051 0.00009 0.00060 -0.24544 D76 2.89556 0.00000 0.00051 0.00009 0.00060 2.89615 D77 3.13284 -0.00000 0.00002 -0.00000 0.00002 3.13286 D78 -0.02648 -0.00000 0.00005 0.00000 0.00005 -0.02643 D79 -0.00876 -0.00000 0.00003 -0.00000 0.00003 -0.00873 D80 3.11511 -0.00000 0.00005 0.00000 0.00006 3.11516 D81 -3.13591 0.00000 -0.00002 -0.00000 -0.00002 -3.13593 D82 -0.00166 0.00000 -0.00002 -0.00000 -0.00002 -0.00168 D83 0.00568 0.00000 -0.00002 -0.00000 -0.00002 0.00566 D84 3.13993 -0.00000 -0.00002 -0.00000 -0.00003 3.13990 D85 0.00562 0.00000 -0.00002 0.00001 -0.00001 0.00561 D86 3.13846 -0.00000 0.00000 -0.00000 0.00000 3.13846 D87 -3.11843 0.00000 -0.00004 0.00001 -0.00004 -3.11847 D88 0.01440 -0.00000 -0.00002 -0.00001 -0.00003 0.01438 D89 3.13984 -0.00000 0.00002 -0.00003 -0.00001 3.13983 D90 0.00068 -0.00000 0.00001 -0.00002 -0.00001 0.00067 D91 0.00694 -0.00000 -0.00000 -0.00002 -0.00002 0.00692 D92 -3.13222 -0.00000 -0.00002 -0.00001 -0.00002 -3.13224 D93 3.14032 0.00000 -0.00001 0.00003 0.00002 3.14034 D94 0.00123 0.00000 -0.00001 0.00002 0.00000 0.00123 D95 -0.00371 0.00000 0.00000 0.00002 0.00002 -0.00369 D96 3.14038 0.00000 0.00000 0.00000 0.00000 3.14039 D97 0.00048 -0.00000 0.00001 -0.00001 -0.00000 0.00048 D98 -3.13371 -0.00000 0.00001 -0.00001 0.00000 -3.13370 D99 3.13955 0.00000 0.00001 0.00001 0.00001 3.13957 D100 0.00537 0.00000 0.00001 0.00001 0.00002 0.00539 D101 3.13401 0.00000 -0.00002 -0.00000 -0.00002 3.13399 D102 -0.01411 -0.00000 -0.00003 -0.00001 -0.00004 -0.01415 D103 -0.00352 -0.00000 -0.00001 -0.00000 -0.00001 -0.00353 D104 3.13155 -0.00000 -0.00002 -0.00001 -0.00003 3.13152 D105 0.03077 0.00000 0.00002 0.00002 0.00003 0.03081 D106 -3.13429 -0.00000 0.00002 -0.00001 0.00001 -3.13428 D107 -3.11497 0.00000 0.00001 0.00002 0.00002 -3.11494 D108 0.00316 0.00000 0.00001 -0.00001 0.00000 0.00316 D109 -3.14026 0.00000 0.00001 -0.00000 0.00001 -3.14026 D110 -0.00068 0.00000 -0.00000 0.00001 0.00001 -0.00067 D111 0.00791 0.00000 0.00002 0.00001 0.00003 0.00794 D112 -3.13569 0.00000 0.00002 0.00002 0.00003 -3.13566 D113 -3.13825 0.00000 -0.00000 -0.00000 -0.00000 -3.13825 D114 -0.00362 -0.00000 -0.00001 -0.00000 -0.00001 -0.00363 D115 0.00536 -0.00000 0.00001 -0.00001 -0.00000 0.00536 D116 3.13999 -0.00000 0.00000 -0.00001 -0.00001 3.13998 D117 -0.00564 -0.00000 -0.00000 0.00000 -0.00000 -0.00565 D118 3.13150 -0.00000 -0.00000 -0.00000 -0.00001 3.13149 D119 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D120 -0.00302 -0.00000 0.00000 -0.00000 0.00000 -0.00302 D121 3.11985 -0.00000 -0.00000 -0.00002 -0.00002 3.11983 D122 0.00149 0.00000 -0.00000 0.00001 0.00000 0.00149 D123 -0.01740 -0.00000 -0.00000 -0.00001 -0.00001 -0.01741 D124 -3.13576 0.00000 -0.00001 0.00001 0.00001 -3.13575 Item Value Threshold Converged? Maximum Force 0.000014 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.002989 0.000006 NO RMS Displacement 0.000507 0.000004 NO Predicted change in Energy=-7.746204D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901081 8.086528 6.690794 2 9 0 -1.728520 11.014364 3.033979 3 9 0 2.309238 9.219991 -0.088433 4 8 0 1.182962 8.321669 4.465741 5 7 0 1.082047 11.276528 4.991619 6 7 0 2.353140 11.065617 5.388515 7 7 0 2.189380 12.999644 4.229054 8 7 0 -0.473216 7.322500 6.508589 9 7 0 3.562756 4.012839 12.045016 10 6 0 2.973087 12.125618 4.908339 11 6 0 1.006674 12.426786 4.299403 12 6 0 0.044038 10.308626 5.234486 13 6 0 0.063944 9.132914 4.228483 14 6 0 -1.251615 8.307368 4.386404 15 6 0 -1.243461 7.077494 3.478014 16 6 0 -1.419508 7.883140 5.814493 17 6 0 -2.169699 7.366179 8.062279 18 6 0 -0.873537 7.026128 7.791406 19 6 0 2.812939 4.525967 11.325681 20 6 0 0.072036 6.389209 8.713270 21 6 0 -0.186725 6.321681 10.085591 22 6 0 0.705743 5.710393 10.944389 23 6 0 1.886795 5.156831 10.440847 24 6 0 2.159135 5.225129 9.072369 25 6 0 1.257345 5.836081 8.221074 26 6 0 0.181098 9.636784 2.802517 27 6 0 1.215577 9.197632 1.983101 28 6 0 1.303533 9.659280 0.682814 29 6 0 0.394354 10.552976 0.148248 30 6 0 -0.638911 11.002580 0.958195 31 6 0 -0.723357 10.538828 2.255312 32 1 0 4.028635 12.276901 5.060335 33 1 0 0.081717 12.794316 3.886931 34 1 0 1.035023 7.887822 5.321133 35 1 0 -2.084401 8.956638 4.115731 36 1 0 -2.728103 7.216216 8.969799 37 1 0 -1.085754 6.764679 10.490639 38 1 0 0.501045 5.664236 12.004069 39 1 0 3.072705 4.797866 8.685185 40 1 0 1.460808 5.884431 7.161722 41 1 0 1.945468 8.504678 2.369622 42 1 0 0.500596 10.889484 -0.872070 43 1 0 -1.373986 11.707853 0.599762 44 1 0 -0.910645 10.826759 5.195613 45 1 0 0.187735 9.910950 6.236525 46 1 0 -0.383993 6.452629 3.712127 47 1 0 -2.151503 6.493563 3.617946 48 1 0 -1.180893 7.376693 2.433294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829018 0.000000 3 F 8.624969 5.410428 0.000000 4 O 4.656776 4.216311 4.776608 0.000000 5 N 5.378531 3.435167 5.616251 3.002986 0.000000 6 N 6.178814 4.712368 5.779726 3.122512 1.348216 7 N 7.490772 4.551866 5.739411 4.790861 2.185594 8 N 2.551757 5.222888 7.406972 2.813271 4.511582 9 N 9.329729 12.578464 13.262969 9.037414 10.424275 10 C 7.348282 5.182009 5.818170 4.227348 2.074590 11 C 6.310875 3.328291 5.588678 4.112266 1.344596 12 C 3.966394 2.912431 5.886402 2.415806 1.439889 13 C 3.993654 2.860004 4.866693 1.402359 2.492788 14 C 2.842486 3.063383 5.791090 2.435911 3.824679 15 C 3.753373 3.991416 5.470970 2.900191 5.032979 16 C 1.733300 4.198965 7.108815 2.963830 4.295343 17 C 1.713124 6.227977 9.483229 5.008831 5.940844 18 C 2.539041 6.266589 8.776957 4.119183 5.452432 19 C 8.173726 11.466319 12.351906 8.007681 9.417345 20 C 3.976270 7.542440 9.512539 4.796881 6.225487 21 C 4.691169 8.609508 10.869259 6.120352 7.218645 22 C 6.062035 9.830174 11.688099 7.001384 8.158365 23 C 6.750539 10.111522 11.293957 6.798049 8.233613 24 C 6.282140 9.224492 9.995087 5.635822 7.377809 25 C 4.969786 7.914288 9.033562 4.504021 6.329184 26 C 5.198251 2.365997 3.613903 2.345117 2.879694 27 C 6.351677 3.615601 2.342616 2.632845 3.659346 28 C 7.499876 4.069100 1.341358 4.014259 4.607640 29 C 7.729694 3.612052 2.345133 4.923553 4.945169 30 C 6.817878 2.344412 3.600645 4.775917 4.393774 31 C 5.516317 1.357502 4.053284 3.665494 3.360218 32 H 8.260665 6.232572 6.229835 4.908692 3.112531 33 H 6.238750 2.678192 5.791474 4.642449 2.127128 34 H 4.172334 4.758519 5.715042 0.970466 3.405014 35 H 2.838134 2.351824 6.086742 3.346843 4.021873 36 H 2.445655 7.117517 10.556585 6.066712 6.843193 37 H 4.413788 8.606669 11.378546 6.623495 7.436085 38 H 6.758169 10.679763 12.733482 8.022054 9.000546 39 H 7.104859 9.676401 9.854666 5.813091 7.718692 40 H 4.908878 7.316167 8.025619 3.644948 5.824733 41 H 6.506644 4.498676 2.585738 2.237995 3.911971 42 H 8.753564 4.499086 2.583115 5.962510 5.905145 43 H 7.248909 2.555785 4.497690 5.740211 5.050401 44 H 3.702198 2.318788 6.393004 3.345352 2.052979 45 H 3.616028 3.891768 6.706959 2.579141 2.052897 46 H 4.228216 4.803860 5.418122 2.552761 5.201574 47 H 3.541439 4.577945 6.408501 3.896073 5.934608 48 H 4.646419 3.727381 4.683789 3.257550 5.184075 6 7 8 9 10 6 N 0.000000 7 N 2.260890 0.000000 8 N 4.822217 6.672006 0.000000 9 N 9.773119 11.989082 7.608874 0.000000 10 C 1.318524 1.356298 6.124357 10.821139 0.000000 11 C 2.202706 1.316020 5.755372 11.718472 2.080453 12 C 2.434895 3.585381 3.287528 9.919760 3.462248 13 C 3.212699 4.412378 2.960578 9.977727 4.228664 14 C 4.648271 5.820881 2.465673 10.013765 5.718353 15 C 5.700060 6.886241 3.136510 10.290062 6.731172 16 C 4.954037 6.458815 1.300598 8.866883 6.173704 17 C 6.425802 8.088950 2.300851 7.743909 7.684260 18 C 5.701123 7.599652 1.376122 6.844984 7.008095 19 C 8.844681 11.070417 6.467131 1.158866 9.947996 20 C 6.174644 8.263727 2.455392 5.378922 7.469939 21 C 7.142714 9.194568 3.725407 4.819617 8.394882 22 C 7.890505 10.021481 4.864684 3.500800 9.095596 23 C 7.788279 10.009378 5.071728 2.586682 8.963965 24 C 6.907946 9.159786 4.230981 3.503774 8.100519 25 C 6.047496 8.253578 2.852523 4.823035 7.312747 26 C 3.666976 4.168576 4.418032 11.335262 4.292317 27 C 4.047253 4.521934 5.181523 11.559994 4.496550 28 C 5.022258 4.951623 6.523575 12.887436 5.169651 29 C 5.617833 5.085399 7.186278 13.940777 5.637512 30 C 5.346408 4.762983 6.661630 13.763288 5.469130 31 C 4.422590 4.293636 5.338324 12.521885 4.818730 32 H 2.093369 2.143885 6.849102 10.830399 1.077112 33 H 3.225293 2.145099 6.092767 12.481439 3.138543 34 H 3.440982 5.353120 2.001106 8.161834 4.678185 35 H 5.075386 5.884212 3.315432 10.918108 6.020702 36 H 7.311806 8.950103 3.339665 7.700227 8.549928 37 H 7.507045 9.423838 4.067320 5.621153 8.739332 38 H 8.739034 10.821715 5.822312 3.478917 9.910087 39 H 7.118322 9.375848 4.866714 3.484951 8.244419 40 H 5.548442 7.730305 2.497013 5.636276 6.805670 41 H 3.979739 4.870493 4.937472 10.789137 4.540076 42 H 6.531299 5.772888 8.255048 14.950458 6.407368 43 H 6.102138 5.247672 7.413295 14.648499 6.134771 44 H 3.278194 3.907150 3.767635 10.646837 4.105233 45 H 2.596412 4.192440 2.685321 8.939634 3.798292 46 H 5.619771 7.053571 2.929989 9.537633 6.699531 47 H 6.658108 7.845114 3.443777 10.479612 7.723120 48 H 5.901769 6.797137 4.136638 11.234008 6.777440 11 12 13 14 15 11 C 0.000000 12 C 2.507518 0.000000 13 C 3.426859 1.547494 0.000000 14 C 4.698621 2.530414 1.561140 0.000000 15 C 5.861119 3.896545 2.548973 1.528996 0.000000 16 C 5.369038 2.891601 2.505592 1.499198 2.477739 17 C 7.061043 4.642741 4.775825 3.903944 4.685803 18 C 6.700477 4.260820 4.244036 3.657672 4.329531 19 C 10.726328 8.843564 8.896693 8.886684 9.195137 20 C 7.537115 5.240664 5.257499 4.914587 5.441708 21 C 8.495674 6.283487 6.501659 6.128432 6.734094 22 C 9.452847 7.361019 7.564981 7.320021 7.836780 23 C 9.557415 7.552678 7.597729 7.512109 7.872007 24 C 8.716262 6.711552 6.566874 6.564425 6.804831 25 C 7.673313 5.513210 5.313576 5.206423 5.503795 26 C 3.272056 2.526782 1.516901 2.515692 3.005933 27 C 3.979488 3.630194 2.524319 3.557452 3.574440 28 C 4.563653 4.767147 3.792810 4.698193 4.578858 29 C 4.595453 5.104140 4.332905 5.070890 5.084167 30 C 3.987478 4.385733 3.832028 4.403656 4.703325 31 C 3.276538 3.085022 2.547517 3.130498 3.707606 32 H 3.119893 4.447634 5.127905 6.640212 7.571828 33 H 1.077384 2.827715 3.677341 4.707435 5.882632 34 H 4.652626 2.617222 1.920190 2.505683 3.040593 35 H 4.650850 2.758575 2.158512 1.090114 2.155237 36 H 7.931658 5.585726 5.826606 4.937423 5.690616 37 H 8.646913 6.439188 6.793007 6.298341 7.021371 38 H 10.263996 8.222316 8.525404 8.251472 8.816701 39 H 9.039026 7.172770 6.907060 7.035330 7.137270 40 H 7.155524 5.029412 4.594318 4.574960 4.722942 41 H 4.470830 3.882925 2.718488 3.785192 3.665331 42 H 5.418814 6.151086 5.412194 6.114663 6.041211 43 H 4.457775 5.044729 4.676064 5.090867 5.453585 44 H 2.653185 1.086918 2.180430 2.668035 4.137379 45 H 3.279106 1.087602 2.157057 2.840097 4.205494 46 H 6.161931 4.167673 2.766080 2.155800 1.088095 47 H 6.755857 4.689169 3.499591 2.165691 1.088622 48 H 5.811303 4.235960 2.802969 2.164669 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.425403 0.000000 18 C 2.222778 1.367130 0.000000 19 C 7.717345 6.598733 5.686124 0.000000 20 C 3.586007 2.530541 1.466154 4.220061 0.000000 21 C 4.711708 3.019430 2.496245 3.709500 1.398134 22 C 5.962664 4.395037 3.763852 2.447146 2.416664 23 C 6.306152 5.195570 4.258314 1.427818 2.792244 24 C 5.521364 4.933881 3.752540 2.448204 2.416613 25 C 4.140969 3.756468 2.478202 3.711449 1.397557 26 C 3.835258 6.192495 5.728595 10.280630 6.745045 27 C 4.832300 7.195188 6.543412 10.566921 7.381741 28 C 6.074845 8.472199 7.887028 11.912171 8.757749 29 C 6.521077 8.908532 8.512583 12.927080 9.528927 30 C 5.824419 8.126176 7.909488 12.702226 9.051510 31 C 4.495005 6.773365 6.558198 11.442529 7.717332 32 H 7.039613 8.458499 7.685093 10.040391 7.978943 33 H 5.485327 7.208819 7.030607 11.452518 8.019915 34 H 2.503626 4.249263 3.238421 7.107577 3.831420 35 H 2.116665 4.255829 4.324771 9.777431 5.690279 36 H 3.480397 1.076055 2.205483 6.594753 2.930960 37 H 4.819616 2.726476 2.720156 4.572628 2.154180 38 H 6.850030 5.056401 4.635812 2.664717 3.396909 39 H 6.159527 5.870865 4.619180 2.667138 3.396643 40 H 3.755807 4.023328 2.673788 4.583910 2.142613 41 H 4.855564 7.115977 6.287181 9.838375 6.944554 42 H 7.578590 9.968287 9.584862 13.950857 10.597872 43 H 6.467141 8.670205 8.595856 13.570378 9.808566 44 H 3.050712 4.666755 4.602642 9.546873 5.747296 45 H 2.621708 3.920042 3.444728 7.860613 4.307007 46 H 2.745650 4.790318 4.148382 8.479304 5.022292 47 H 2.700288 4.529226 4.397112 9.376902 5.560337 48 H 3.427233 5.715183 5.378357 10.156371 6.479433 21 22 23 24 25 21 C 0.000000 22 C 1.381197 0.000000 23 C 2.404696 1.398166 0.000000 24 C 2.780665 2.419150 1.396984 0.000000 25 C 2.407813 2.781458 2.405198 1.382458 0.000000 26 C 8.010516 9.054384 9.017952 7.917472 6.705551 27 C 8.711365 9.629405 9.397450 8.181002 7.086189 28 C 10.088243 11.011402 10.762502 9.527769 8.452476 29 C 10.816298 11.836563 11.716798 10.542312 9.389589 30 C 10.267650 11.381538 11.422463 10.346391 9.112514 31 C 8.909858 10.042717 10.138134 9.111335 7.850435 32 H 8.859294 9.422459 9.177842 8.325799 7.691195 33 H 8.966072 10.018936 10.224641 9.407285 8.281542 34 H 5.161930 6.039092 5.864751 4.735539 3.559316 35 H 6.795837 8.059378 8.379500 7.516649 6.144834 36 H 2.916126 4.237665 5.263301 5.278261 4.283592 37 H 1.081002 2.127643 3.379896 3.861477 3.391656 38 H 2.141452 1.080256 2.149749 3.396607 3.861679 39 H 3.860963 3.396943 2.148858 1.080314 2.142154 40 H 3.384458 3.861215 3.385783 2.138436 1.079797 41 H 8.297463 9.103382 8.738203 7.465113 6.467953 42 H 11.891491 12.903246 12.758015 11.564062 10.430476 43 H 10.972757 12.136973 12.263586 11.238048 9.974267 44 H 6.688174 7.863735 8.215000 7.472017 6.225790 45 H 5.276209 6.330639 6.569990 5.821112 4.656936 46 H 6.377860 7.351466 7.218811 6.058585 4.837843 47 H 6.761680 7.902783 8.040316 7.066913 5.765528 48 H 7.788393 8.875510 8.857731 7.737075 6.466598 26 27 28 29 30 26 C 0.000000 27 C 1.390843 0.000000 28 C 2.398647 1.382607 0.000000 29 C 2.816031 2.424469 1.382410 0.000000 30 C 2.437076 2.783414 2.377683 1.387730 0.000000 31 C 1.389660 2.373261 2.711943 2.385204 1.380112 32 H 5.183773 5.183103 5.782803 6.348899 6.343298 33 H 3.340035 4.224492 4.646251 4.370252 3.508150 34 H 3.182999 3.590356 4.972340 5.854250 5.615959 35 H 2.705479 3.936502 4.874087 4.943020 4.030553 36 H 7.235880 8.263932 9.533979 9.934962 9.104234 37 H 8.304283 9.142953 10.501468 11.113369 10.441598 38 H 10.027565 10.649659 12.032255 12.824650 12.321069 39 H 8.147533 8.229507 9.528969 10.638334 10.582105 40 H 5.892409 6.152687 7.500032 8.492435 8.311920 41 H 2.140576 1.078112 2.142547 3.396466 3.861432 42 H 3.895373 3.394932 2.139106 1.079617 2.158967 43 H 3.399962 3.862729 3.372337 2.159776 1.079916 44 H 2.887014 4.182715 5.160518 5.220525 4.249760 45 H 3.444941 4.433610 5.670278 6.125521 5.453051 46 H 3.359399 3.617070 4.723038 5.488160 5.324583 47 H 3.998224 4.617569 5.529380 5.915998 5.449170 48 H 2.664462 3.043282 3.800889 4.218010 3.951799 31 32 33 34 35 31 C 0.000000 32 H 5.785368 0.000000 33 H 2.897853 4.150031 0.000000 34 H 4.418030 5.319187 5.199943 0.000000 35 H 2.795877 7.020373 4.412731 3.510864 0.000000 36 H 7.755197 9.303115 8.052691 5.284405 5.196671 37 H 9.066209 9.275223 9.018230 5.699381 6.814795 38 H 10.968093 10.216979 10.812113 7.063363 8.930303 39 H 9.418705 8.365961 9.793491 5.001682 8.048046 40 H 7.106817 7.202308 7.769985 2.753659 5.593302 41 H 3.357598 5.080275 4.916990 3.149736 4.415089 42 H 3.376616 7.040271 5.143144 6.902995 5.941066 43 H 2.128564 7.029142 3.755656 6.533552 4.520610 44 H 2.960296 5.149533 2.562950 3.526858 2.457886 45 H 4.132115 4.661938 3.720972 2.376739 3.251320 46 H 4.351379 7.430417 6.361166 2.581140 3.053579 47 H 4.501171 8.586128 6.690225 3.872822 2.513768 48 H 3.200017 7.619223 5.749598 3.675751 2.478537 36 37 38 39 40 36 H 0.000000 37 H 2.283452 0.000000 38 H 4.694980 2.453441 0.000000 39 H 6.291169 4.941741 4.287076 0.000000 40 H 4.752870 4.282698 4.941452 2.469772 0.000000 41 H 8.189306 8.841200 10.147759 7.409281 5.483139 42 H 10.989985 12.191869 13.895976 11.621733 9.513905 43 H 9.595100 11.061080 13.042211 11.528011 9.219958 44 H 5.530249 6.675961 8.660229 8.024446 5.823743 45 H 4.820216 5.442268 7.169191 6.361023 4.323142 46 H 5.806981 6.821882 8.376225 6.278400 3.952954 47 H 5.431116 6.960117 8.834639 7.472928 5.096880 48 H 6.719040 8.081115 9.867175 7.989342 5.618137 41 42 43 44 45 41 H 0.000000 42 H 4.275924 0.000000 43 H 4.940801 2.519935 0.000000 44 H 4.640653 6.229953 4.702432 0.000000 45 H 4.474390 7.182446 6.118900 1.768796 0.000000 46 H 3.382249 6.440733 6.187429 4.648774 4.319657 47 H 4.731603 6.820411 6.074767 4.775495 4.899747 48 H 3.324235 5.108086 4.707236 4.427910 4.770761 46 47 48 46 H 0.000000 47 H 1.770492 0.000000 48 H 1.767586 1.767881 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393412 0.0703524 0.0656445 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.7043424713 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.6645200277 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65150.chk" B after Tr= -0.000459 -0.000113 0.000154 Rot= 1.000000 0.000004 -0.000008 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= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2603 40. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1367 31. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54787844 A.U. after 6 cycles NFock= 6 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 0.000003642 0.000000624 0.000000240 2 9 -0.000000137 -0.000001052 0.000003806 3 9 -0.000003610 0.000002824 0.000004030 4 8 -0.000000665 0.000002927 0.000002546 5 7 0.000005012 -0.000013589 0.000000598 6 7 -0.000000540 -0.000002231 -0.000001237 7 7 -0.000002706 -0.000005575 -0.000001562 8 7 0.000005816 -0.000000900 0.000001170 9 7 0.000002730 0.000002401 0.000000787 10 6 -0.000001504 0.000003867 0.000003644 11 6 0.000000919 0.000010923 0.000000857 12 6 0.000002999 0.000010352 0.000001892 13 6 0.000005439 -0.000012190 0.000002635 14 6 0.000004378 0.000007563 0.000002345 15 6 -0.000003157 -0.000001763 -0.000004599 16 6 -0.000010973 0.000000022 -0.000000332 17 6 -0.000000501 -0.000002522 0.000002213 18 6 -0.000002428 0.000001977 -0.000002695 19 6 -0.000012528 -0.000010404 -0.000003734 20 6 -0.000002196 0.000000396 -0.000001796 21 6 -0.000001363 -0.000001753 0.000003517 22 6 -0.000006073 0.000001803 0.000000253 23 6 0.000006196 0.000000716 0.000000303 24 6 -0.000001694 0.000000110 -0.000002902 25 6 0.000000929 -0.000002946 -0.000001406 26 6 -0.000001026 0.000006119 -0.000000991 27 6 -0.000000493 0.000000423 0.000000036 28 6 0.000008448 -0.000002316 -0.000009039 29 6 -0.000000292 0.000001831 0.000003552 30 6 0.000000606 0.000001996 0.000000723 31 6 0.000004101 0.000000294 -0.000001802 32 1 0.000000709 -0.000002350 0.000002070 33 1 0.000000587 -0.000000846 -0.000000006 34 1 -0.000000085 -0.000001330 0.000000369 35 1 0.000000697 0.000002666 -0.000002126 36 1 -0.000001983 -0.000000366 -0.000000757 37 1 -0.000001072 -0.000000874 -0.000000557 38 1 -0.000002154 -0.000001236 -0.000000324 39 1 -0.000000870 -0.000001306 -0.000001275 40 1 -0.000000224 -0.000001085 -0.000000537 41 1 -0.000000383 0.000000770 0.000000809 42 1 0.000002063 0.000001459 -0.000000214 43 1 0.000001846 0.000001401 0.000000425 44 1 0.000001419 -0.000000711 -0.000000899 45 1 -0.000002050 -0.000000620 0.000000649 46 1 0.000001198 0.000001396 0.000000263 47 1 0.000001449 0.000002125 0.000000057 48 1 -0.000000477 0.000000979 -0.000001002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013589 RMS 0.000003570 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011521 RMS 0.000002124 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= -3.81D-09 DEPred=-7.75D-09 R= 4.91D-01 Trust test= 4.91D-01 RLast= 1.73D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 0 1 0 1 1 -1 0 0 Eigenvalues --- 0.00099 0.00240 0.00375 0.00558 0.00800 Eigenvalues --- 0.01105 0.01216 0.01355 0.01689 0.01766 Eigenvalues --- 0.01842 0.01874 0.01938 0.02110 0.02122 Eigenvalues --- 0.02182 0.02191 0.02217 0.02227 0.02229 Eigenvalues --- 0.02247 0.02257 0.02260 0.02264 0.02281 Eigenvalues --- 0.02300 0.02307 0.02313 0.02316 0.02335 Eigenvalues --- 0.02385 0.02490 0.02561 0.02587 0.03761 Eigenvalues --- 0.04563 0.04925 0.05020 0.05346 0.05519 Eigenvalues --- 0.05594 0.05712 0.05953 0.06098 0.06784 Eigenvalues --- 0.07479 0.08176 0.08360 0.09553 0.12776 Eigenvalues --- 0.15460 0.15708 0.15867 0.15992 0.15999 Eigenvalues --- 0.16000 0.16000 0.16003 0.16006 0.16008 Eigenvalues --- 0.16014 0.16092 0.16255 0.16431 0.17074 Eigenvalues --- 0.19008 0.19723 0.20906 0.22038 0.22359 Eigenvalues --- 0.22680 0.22941 0.23483 0.23568 0.23915 Eigenvalues --- 0.24521 0.24609 0.24839 0.24984 0.24998 Eigenvalues --- 0.25008 0.25416 0.25890 0.26411 0.26921 Eigenvalues --- 0.29441 0.29945 0.30771 0.31064 0.31693 Eigenvalues --- 0.33454 0.34455 0.34735 0.34995 0.35020 Eigenvalues --- 0.35093 0.35187 0.35315 0.35848 0.35950 Eigenvalues --- 0.35979 0.35997 0.36011 0.36064 0.36161 Eigenvalues --- 0.36367 0.36467 0.36509 0.36932 0.37775 Eigenvalues --- 0.39344 0.40291 0.41703 0.42203 0.42915 Eigenvalues --- 0.43711 0.44495 0.46107 0.46357 0.47052 Eigenvalues --- 0.47314 0.47531 0.47856 0.47987 0.48337 Eigenvalues --- 0.48877 0.50159 0.50695 0.51297 0.52793 Eigenvalues --- 0.53267 0.53596 0.54596 0.56665 0.60456 Eigenvalues --- 0.64653 0.70211 1.29218 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-4.49906596D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.64562 0.35438 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00023418 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27546 -0.00000 0.00000 -0.00001 -0.00001 3.27545 R2 3.23734 -0.00000 -0.00000 0.00000 0.00000 3.23734 R3 2.56531 0.00000 -0.00000 0.00001 0.00001 2.56531 R4 2.53480 -0.00001 0.00000 -0.00001 -0.00001 2.53479 R5 2.65007 -0.00000 -0.00000 -0.00000 -0.00001 2.65007 R6 1.83392 0.00000 0.00000 0.00000 0.00000 1.83392 R7 2.54776 -0.00000 -0.00001 0.00000 -0.00001 2.54775 R8 2.54092 0.00001 0.00000 0.00001 0.00001 2.54093 R9 2.72100 -0.00001 0.00000 -0.00002 -0.00002 2.72098 R10 2.49165 0.00000 -0.00000 0.00000 0.00000 2.49165 R11 2.56303 0.00000 0.00000 -0.00001 -0.00000 2.56303 R12 2.48692 -0.00001 -0.00000 -0.00000 -0.00001 2.48691 R13 2.45777 0.00000 0.00000 0.00001 0.00001 2.45778 R14 2.60049 -0.00000 -0.00000 -0.00000 -0.00000 2.60049 R15 2.18994 0.00000 0.00000 -0.00000 -0.00000 2.18994 R16 2.03545 -0.00000 -0.00000 0.00000 0.00000 2.03545 R17 2.03596 0.00000 -0.00000 0.00000 0.00000 2.03596 R18 2.92434 -0.00000 0.00000 0.00000 0.00001 2.92434 R19 2.05398 -0.00000 -0.00000 0.00000 -0.00000 2.05398 R20 2.05527 0.00000 0.00000 0.00000 0.00000 2.05527 R21 2.95013 -0.00000 0.00002 -0.00003 -0.00002 2.95011 R22 2.86653 0.00000 -0.00000 0.00002 0.00001 2.86654 R23 2.88938 0.00000 -0.00001 0.00002 0.00001 2.88939 R24 2.83307 0.00000 -0.00000 0.00001 0.00001 2.83308 R25 2.06002 0.00000 -0.00000 0.00000 0.00000 2.06002 R26 2.05620 0.00000 -0.00000 0.00001 0.00000 2.05620 R27 2.05720 -0.00000 0.00000 -0.00000 -0.00000 2.05719 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58350 -0.00000 -0.00000 -0.00000 -0.00000 2.58350 R30 2.03345 0.00000 0.00000 0.00000 0.00000 2.03345 R31 2.77063 -0.00000 -0.00000 -0.00001 -0.00001 2.77062 R32 2.69818 -0.00000 -0.00000 -0.00000 -0.00000 2.69818 R33 2.64209 0.00000 -0.00000 0.00000 -0.00000 2.64209 R34 2.64100 0.00000 0.00000 -0.00000 0.00000 2.64100 R35 2.61008 -0.00000 0.00000 -0.00001 -0.00000 2.61008 R36 2.04280 -0.00000 -0.00000 0.00000 0.00000 2.04280 R37 2.64215 0.00000 0.00000 0.00001 0.00001 2.64216 R38 2.04139 0.00000 -0.00000 0.00000 0.00000 2.04139 R39 2.63992 0.00000 0.00000 0.00000 0.00000 2.63992 R40 2.61247 -0.00000 0.00000 -0.00000 -0.00000 2.61246 R41 2.04150 0.00000 -0.00000 0.00000 0.00000 2.04150 R42 2.04052 0.00000 0.00000 0.00000 0.00000 2.04052 R43 2.62831 0.00000 0.00000 -0.00000 -0.00000 2.62831 R44 2.62608 -0.00000 -0.00000 0.00000 -0.00000 2.62608 R45 2.61275 0.00000 -0.00000 0.00001 0.00001 2.61276 R46 2.03734 -0.00000 0.00000 -0.00000 -0.00000 2.03734 R47 2.61238 0.00000 0.00000 -0.00000 -0.00000 2.61238 R48 2.62243 0.00000 -0.00000 0.00001 0.00000 2.62243 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60803 -0.00000 0.00000 -0.00001 -0.00000 2.60803 R51 2.04075 -0.00000 -0.00000 0.00000 -0.00000 2.04075 A1 1.56128 0.00000 -0.00000 0.00001 0.00001 1.56128 A2 1.86094 0.00000 0.00001 -0.00001 -0.00000 1.86094 A3 1.91583 0.00000 0.00000 0.00000 0.00000 1.91584 A4 2.12333 0.00000 -0.00000 0.00003 0.00003 2.12336 A5 2.24142 -0.00001 -0.00000 -0.00003 -0.00003 2.24139 A6 1.78269 -0.00000 -0.00000 0.00000 -0.00000 1.78269 A7 1.78443 0.00000 -0.00001 0.00001 0.00001 1.78443 A8 1.95916 -0.00000 -0.00001 -0.00000 -0.00001 1.95915 A9 2.01393 0.00000 0.00001 -0.00001 -0.00000 2.01393 A10 2.12033 -0.00000 -0.00000 -0.00001 -0.00001 2.12032 A11 2.14889 0.00000 -0.00001 0.00002 0.00001 2.14890 A12 1.92786 -0.00000 0.00000 -0.00001 -0.00001 1.92785 A13 2.13773 -0.00000 -0.00001 0.00002 0.00001 2.13773 A14 2.21754 0.00000 0.00001 -0.00001 0.00000 2.21755 A15 1.97337 -0.00001 -0.00000 -0.00000 -0.00001 1.97336 A16 1.88254 0.00000 -0.00001 -0.00001 -0.00002 1.88252 A17 1.88173 0.00000 0.00001 0.00003 0.00004 1.88176 A18 1.92860 0.00000 -0.00001 -0.00001 -0.00002 1.92859 A19 1.89594 0.00000 0.00001 -0.00002 -0.00000 1.89594 A20 1.90001 -0.00000 -0.00001 0.00001 0.00000 1.90002 A21 1.91749 0.00000 0.00002 -0.00001 0.00001 1.91749 A22 1.92773 0.00000 -0.00000 0.00003 0.00003 1.92776 A23 1.86457 0.00000 0.00001 0.00001 0.00002 1.86460 A24 1.90198 -0.00000 -0.00000 -0.00001 -0.00001 1.90197 A25 1.93878 -0.00000 -0.00002 -0.00001 -0.00002 1.93876 A26 1.91328 -0.00000 -0.00000 -0.00002 -0.00002 1.91327 A27 1.93988 -0.00000 -0.00001 0.00000 -0.00000 1.93988 A28 1.91810 0.00000 -0.00002 0.00004 0.00002 1.91813 A29 1.87936 -0.00000 0.00001 -0.00002 -0.00001 1.87935 A30 1.91656 -0.00000 0.00002 -0.00003 -0.00001 1.91655 A31 1.91308 0.00000 -0.00000 -0.00001 -0.00001 1.91307 A32 1.89600 -0.00000 -0.00000 0.00001 0.00001 1.89601 A33 1.91592 -0.00000 0.00001 -0.00003 -0.00002 1.91590 A34 1.92905 -0.00000 -0.00001 0.00001 0.00000 1.92905 A35 1.92774 0.00000 -0.00001 0.00001 0.00001 1.92775 A36 1.89987 0.00000 0.00000 0.00000 0.00000 1.89987 A37 1.89542 0.00000 0.00000 -0.00000 0.00000 1.89542 A38 1.89521 0.00000 -0.00000 0.00001 0.00001 1.89522 A39 1.98525 -0.00000 0.00000 -0.00000 -0.00000 1.98525 A40 2.14612 0.00000 -0.00001 0.00003 0.00002 2.14615 A41 2.15180 -0.00000 0.00000 -0.00002 -0.00002 2.15177 A42 1.92915 -0.00000 -0.00000 -0.00001 -0.00001 1.92914 A43 2.10859 0.00000 0.00001 0.00001 0.00002 2.10860 A44 2.24520 0.00000 -0.00001 0.00001 -0.00000 2.24520 A45 1.98989 0.00000 0.00001 0.00001 0.00002 1.98991 A46 2.08527 -0.00000 0.00000 -0.00000 0.00000 2.08527 A47 2.20798 -0.00000 -0.00001 -0.00001 -0.00002 2.20796 A48 2.11621 -0.00000 -0.00000 -0.00001 -0.00001 2.11620 A49 2.09149 -0.00000 -0.00000 0.00000 -0.00000 2.09149 A50 2.07548 0.00000 0.00001 0.00001 0.00001 2.07549 A51 2.10841 -0.00000 -0.00000 -0.00000 -0.00001 2.10840 A52 2.09660 0.00000 -0.00000 -0.00001 -0.00001 2.09659 A53 2.07805 0.00000 0.00001 0.00001 0.00002 2.07806 A54 2.09106 -0.00000 -0.00000 0.00000 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-0.00002 -0.00002 0.00534 D116 3.13998 -0.00000 0.00000 -0.00002 -0.00001 3.13996 D117 -0.00565 0.00000 0.00000 0.00001 0.00001 -0.00564 D118 3.13149 0.00000 0.00000 0.00001 0.00001 3.13150 D119 -3.14016 -0.00000 -0.00000 0.00000 0.00000 -3.14016 D120 -0.00302 0.00000 -0.00000 0.00000 0.00000 -0.00302 D121 3.11983 0.00000 0.00001 0.00001 0.00002 3.11985 D122 0.00149 0.00000 -0.00000 0.00001 0.00001 0.00150 D123 -0.01741 0.00000 0.00000 0.00001 0.00002 -0.01739 D124 -3.13575 0.00000 -0.00000 0.00001 0.00001 -3.13574 Item Value Threshold Converged? Maximum Force 0.000012 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.001293 0.000006 NO RMS Displacement 0.000234 0.000004 NO Predicted change in Energy=-4.458167D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901096 8.086378 6.690752 2 9 0 -1.728442 11.014326 3.034073 3 9 0 2.309297 9.220039 -0.088420 4 8 0 1.183047 8.321642 4.465804 5 7 0 1.082020 11.276578 4.991556 6 7 0 2.353193 11.065744 5.388228 7 7 0 2.189078 12.999841 4.228937 8 7 0 -0.473185 7.322495 6.508604 9 7 0 3.562715 4.012868 12.045086 10 6 0 2.972965 12.125852 4.908058 11 6 0 1.006430 12.426891 4.299446 12 6 0 0.044109 10.308610 5.234518 13 6 0 0.064035 9.132884 4.228528 14 6 0 -1.251542 8.307380 4.386420 15 6 0 -1.243417 7.077522 3.477998 16 6 0 -1.419488 7.883108 5.814493 17 6 0 -2.169735 7.366004 8.062238 18 6 0 -0.873542 7.026054 7.791391 19 6 0 2.812833 4.525864 11.325724 20 6 0 0.072021 6.389150 8.713268 21 6 0 -0.186587 6.321978 10.085634 22 6 0 0.705852 5.710678 10.944450 23 6 0 1.886724 5.156755 10.440875 24 6 0 2.158919 5.224718 9.072350 25 6 0 1.257156 5.835679 8.221036 26 6 0 0.181189 9.636777 2.802563 27 6 0 1.215656 9.197636 1.983127 28 6 0 1.303606 9.659313 0.682846 29 6 0 0.394433 10.553038 0.148320 30 6 0 -0.638828 11.002624 0.958284 31 6 0 -0.723270 10.538831 2.255385 32 1 0 4.028524 12.277207 5.059902 33 1 0 0.081380 12.794363 3.887129 34 1 0 1.035066 7.887758 5.321172 35 1 0 -2.084299 8.956685 4.115738 36 1 0 -2.728169 7.215928 8.969721 37 1 0 -1.085461 6.765290 10.490688 38 1 0 0.501280 5.664792 12.004166 39 1 0 3.072355 4.797182 8.685146 40 1 0 1.460501 5.883770 7.161648 41 1 0 1.945546 8.504675 2.369638 42 1 0 0.500676 10.889579 -0.871988 43 1 0 -1.373901 11.707911 0.599874 44 1 0 -0.910609 10.826677 5.195670 45 1 0 0.187866 9.910951 6.236557 46 1 0 -0.383887 6.452708 3.712027 47 1 0 -2.151411 6.493539 3.618013 48 1 0 -1.180962 7.376741 2.433278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829006 0.000000 3 F 8.624996 5.410431 0.000000 4 O 4.656819 4.216299 4.776664 0.000000 5 N 5.378648 3.434999 5.616202 3.003044 0.000000 6 N 6.179057 4.712159 5.779466 3.122532 1.348214 7 N 7.490829 4.551586 5.739419 4.791008 2.185589 8 N 2.551754 5.222802 7.406997 2.813259 4.511637 9 N 9.329696 12.578360 13.263018 9.037359 10.424376 10 C 7.348465 5.181751 5.817989 4.227460 2.074587 11 C 6.310876 3.328068 5.588804 4.112414 1.344601 12 C 3.966505 2.912376 5.886402 2.415811 1.439880 13 C 3.993711 2.859987 4.866706 1.402355 2.492776 14 C 2.842502 3.063305 5.791089 2.435924 3.824636 15 C 3.753328 3.991334 5.470968 2.900227 5.032950 16 C 1.733295 4.198896 7.108840 2.963859 4.295394 17 C 1.713126 6.227956 9.483269 5.008864 5.941009 18 C 2.539029 6.266518 8.776985 4.119179 5.452546 19 C 8.173690 11.466246 12.351984 8.007660 9.417512 20 C 3.976252 7.542360 9.512573 4.796858 6.225608 21 C 4.691150 8.609296 10.869203 6.120216 7.218522 22 C 6.062011 9.829982 11.688065 7.001264 8.158290 23 C 6.750507 10.111444 11.294021 6.798025 8.233764 24 C 6.282106 9.224529 9.995244 5.635914 7.378184 25 C 4.969756 7.914340 9.033712 4.504139 6.329581 26 C 5.198292 2.365995 3.613903 2.345138 2.879607 27 C 6.351714 3.615601 2.342618 2.632891 3.659304 28 C 7.499905 4.069109 1.341353 4.014309 4.607562 29 C 7.729705 3.612057 2.345130 4.923587 4.945020 30 C 6.817883 2.344417 3.600644 4.775939 4.393592 31 C 5.516333 1.357506 4.053282 3.665505 3.360056 32 H 8.260893 6.232296 6.229546 4.908787 3.112525 33 H 6.238637 2.678002 5.791753 4.642604 2.127137 34 H 4.172358 4.758491 5.715096 0.970468 3.405137 35 H 2.838184 2.351706 6.086706 3.346845 4.021758 36 H 2.445668 7.117529 10.556630 6.066752 6.843407 37 H 4.413765 8.606327 11.378388 6.623261 7.435735 38 H 6.758152 10.679502 12.733395 8.021880 9.000339 39 H 7.104825 9.676527 9.854916 5.813273 7.719237 40 H 4.908844 7.316341 8.025873 3.645240 5.825369 41 H 6.506684 4.498668 2.585751 2.238039 3.911979 42 H 8.753572 4.499093 2.583110 5.962546 5.904988 43 H 7.248904 2.555794 4.497688 5.740228 5.050195 44 H 3.702236 2.318743 6.393019 3.345340 2.052959 45 H 3.616220 3.891733 6.706949 2.579119 2.052919 46 H 4.228241 4.803730 5.418003 2.552719 5.201520 47 H 3.541312 4.577926 6.408538 3.896064 5.934573 48 H 4.646346 3.727293 4.683867 3.257689 5.184073 6 7 8 9 10 6 N 0.000000 7 N 2.260889 0.000000 8 N 4.822403 6.672090 0.000000 9 N 9.773421 11.989360 7.608860 0.000000 10 C 1.318526 1.356296 6.124536 10.821529 0.000000 11 C 2.202712 1.316017 5.755389 11.718589 2.080455 12 C 2.434902 3.585361 3.287517 9.919717 3.462245 13 C 3.212646 4.412388 2.960551 9.977670 4.228651 14 C 4.648258 5.820812 2.465665 10.013744 5.718330 15 C 5.700043 6.886203 3.136533 10.290092 6.731165 16 C 4.954190 6.458846 1.300602 8.866870 6.173827 17 C 6.426140 8.089102 2.300859 7.743874 7.684554 18 C 5.701413 7.599793 1.376120 6.844968 7.008364 19 C 8.845064 11.070760 6.467124 1.158866 9.948462 20 C 6.174963 8.263921 2.455387 5.378910 7.470264 21 C 7.142788 9.194484 3.725361 4.819617 8.394940 22 C 7.890632 10.021476 4.864649 3.500803 9.095729 23 C 7.788645 10.009675 5.071721 2.586680 8.964391 24 C 6.908552 9.160355 4.231008 3.503767 8.101213 25 C 6.048114 8.254123 2.852564 4.823028 7.313419 26 C 3.666771 4.168496 4.418014 11.335224 4.292157 27 C 4.047040 4.521944 5.181532 11.559996 4.496422 28 C 5.021982 4.951560 6.523585 12.887452 5.169428 29 C 5.617495 5.085178 7.186264 13.940763 5.637169 30 C 5.346080 4.762677 6.661594 13.763242 5.468766 31 C 4.422326 4.293396 5.338280 12.521826 4.818451 32 H 2.093365 2.143890 6.849328 10.830931 1.077112 33 H 3.225299 2.145098 6.092702 12.481451 3.138545 34 H 3.441156 5.353327 2.001084 8.161789 4.678414 35 H 5.075302 5.884019 3.315430 10.918088 6.020574 36 H 7.312210 8.950308 3.339672 7.700174 8.550286 37 H 7.506887 9.423469 4.067229 5.621167 8.739120 38 H 8.739022 10.821543 5.822264 3.478924 9.910059 39 H 7.119111 9.376652 4.866764 3.484939 8.245343 40 H 5.549304 7.731111 2.497105 5.636271 6.806600 41 H 3.979591 4.870608 4.937494 10.789155 4.540054 42 H 6.530938 5.772637 8.255037 14.950453 6.406989 43 H 6.101798 5.247285 7.413248 14.648438 6.134359 44 H 3.278205 3.907080 3.767550 10.646742 4.105206 45 H 2.596507 4.192449 2.685350 8.939574 3.798351 46 H 5.619730 7.053531 2.930077 9.537734 6.699516 47 H 6.658091 7.845064 3.443708 10.479529 7.723108 48 H 5.901756 6.797118 4.136687 11.234099 6.777441 11 12 13 14 15 11 C 0.000000 12 C 2.507497 0.000000 13 C 3.426897 1.547497 0.000000 14 C 4.698550 2.530395 1.561131 0.000000 15 C 5.861087 3.896538 2.548968 1.529002 0.000000 16 C 5.369024 2.891634 2.505607 1.499202 2.477736 17 C 7.061105 4.642847 4.775869 3.903960 4.685780 18 C 6.700524 4.260852 4.244029 3.657664 4.329528 19 C 10.726505 8.843572 8.896668 8.886672 9.195157 20 C 7.537192 5.240672 5.257474 4.914574 5.441717 21 C 8.495483 6.283293 6.501515 6.128376 6.734136 22 C 9.452722 7.360856 7.564855 7.319973 7.836824 23 C 9.557560 7.552681 7.597701 7.512095 7.872025 24 C 8.716659 6.711731 6.566956 6.564449 6.804818 25 C 7.673709 5.513427 5.313682 5.206453 5.503767 26 C 3.272067 2.526768 1.516908 2.515675 3.005911 27 C 3.979598 3.630197 2.524331 3.557448 3.574432 28 C 4.563726 4.767141 3.792825 4.698188 4.578848 29 C 4.595402 5.104105 4.332909 5.070869 5.084144 30 C 3.987326 4.385685 3.832028 4.403621 4.703287 31 C 3.276404 3.084981 2.547515 3.130456 3.707559 32 H 3.119896 4.447632 5.127877 6.640196 7.571823 33 H 1.077385 2.827688 3.677402 4.707334 5.882580 34 H 4.652792 2.617256 1.920185 2.505678 3.040601 35 H 4.650665 2.758530 2.158497 1.090115 2.155237 36 H 7.931761 5.585870 5.826666 4.937443 5.690577 37 H 8.646457 6.438817 6.792753 6.298231 7.021414 38 H 10.263717 8.222055 8.525221 8.251407 8.816763 39 H 9.039628 7.173071 6.907224 7.035383 7.137242 40 H 7.156173 5.029831 4.594567 4.575035 4.722869 41 H 4.471005 3.882934 2.718492 3.785195 3.665339 42 H 5.418749 6.151048 5.412198 6.114644 6.041193 43 H 4.457548 5.044672 4.676061 5.090826 5.453542 44 H 2.653100 1.086917 2.180420 2.667954 4.137308 45 H 3.279085 1.087603 2.157059 2.840131 4.205536 46 H 6.161892 4.167630 2.765999 2.155792 1.088097 47 H 6.755811 4.689153 3.499581 2.165694 1.088620 48 H 5.811307 4.235989 2.803030 2.164679 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.425412 0.000000 18 C 2.222774 1.367128 0.000000 19 C 7.717337 6.598691 5.686108 0.000000 20 C 3.586001 2.530525 1.466149 4.220048 0.000000 21 C 4.711668 3.019437 2.496233 3.709497 1.398134 22 C 5.962632 4.395026 3.763838 2.447146 2.416659 23 C 6.306143 5.195532 4.258300 1.427816 2.792234 24 C 5.521382 4.933830 3.752531 2.448202 2.416606 25 C 4.140994 3.756420 2.478198 3.711446 1.397557 26 C 3.835264 6.192531 5.728590 10.280625 6.745031 27 C 4.832322 7.195230 6.543428 10.566955 7.381754 28 C 6.074862 8.472236 7.887043 11.912217 8.757765 29 C 6.521070 8.908549 8.512574 12.927097 9.528917 30 C 5.824395 8.126182 7.909460 12.702212 9.051476 31 C 4.494979 6.773377 6.558167 11.442502 7.717292 32 H 7.039769 8.458862 7.685434 10.041003 7.979362 33 H 5.485232 7.208754 7.030543 11.452581 8.019879 34 H 2.503642 4.249284 3.238411 7.107561 3.831396 35 H 2.116675 4.255869 4.324777 9.777421 5.690275 36 H 3.480408 1.076057 2.205482 6.594686 2.930937 37 H 4.819532 2.726514 2.720131 4.572637 2.154175 38 H 6.849987 5.056406 4.635800 2.664717 3.396906 39 H 6.159565 5.870806 4.619175 2.667137 3.396639 40 H 3.755863 4.023268 2.673788 4.583911 2.142617 41 H 4.855597 7.116024 6.287208 9.838424 6.944579 42 H 7.578584 9.968303 9.584855 13.950882 10.597865 43 H 6.467105 8.670200 8.595816 13.570349 9.808520 44 H 3.050656 4.666784 4.602595 9.546822 5.747235 45 H 2.621807 3.920223 3.444812 7.860612 4.307041 46 H 2.745702 4.790375 4.148458 8.479394 5.022380 47 H 2.700211 4.529091 4.396999 9.376794 5.560231 48 H 3.427232 5.715153 5.378371 10.156451 6.479474 21 22 23 24 25 21 C 0.000000 22 C 1.381195 0.000000 23 C 2.404696 1.398169 0.000000 24 C 2.780670 2.419157 1.396986 0.000000 25 C 2.407822 2.781465 2.405198 1.382456 0.000000 26 C 8.010386 9.054273 9.017941 7.917570 6.705662 27 C 8.711275 9.629334 9.397476 8.181130 7.086324 28 C 10.088157 11.011337 10.762536 9.527905 8.452612 29 C 10.816176 11.836463 11.716804 10.542425 9.389703 30 C 10.267496 11.381404 11.422440 10.346480 9.112609 31 C 8.909696 10.042575 10.138100 9.111412 7.850524 32 H 8.859452 9.422705 9.178400 8.326630 7.691979 33 H 8.965771 10.018700 10.224672 9.407562 8.281817 34 H 5.161802 6.038983 5.864730 4.735627 3.559433 35 H 6.795782 8.059331 8.379490 7.516680 6.144874 36 H 2.916169 4.237667 5.263242 5.278170 4.283507 37 H 1.081003 2.127653 3.379904 3.861483 3.391659 38 H 2.141453 1.080256 2.149752 3.396613 3.861687 39 H 3.860969 3.396950 2.148860 1.080315 2.142154 40 H 3.384467 3.861223 3.385786 2.138438 1.079798 41 H 8.297394 9.103332 8.738243 7.465252 6.468097 42 H 11.891374 12.903151 12.758028 11.564181 10.430592 43 H 10.972585 12.136821 12.263548 11.238125 9.974351 44 H 6.687919 7.863515 8.214942 7.472121 6.225922 45 H 5.276015 6.330471 6.569991 5.821301 4.657186 46 H 6.378000 7.351604 7.218904 6.058621 4.837862 47 H 6.761663 7.902753 8.040210 7.066728 5.765321 48 H 7.788445 8.875578 8.857802 7.737137 6.466641 26 27 28 29 30 26 C 0.000000 27 C 1.390842 0.000000 28 C 2.398651 1.382611 0.000000 29 C 2.816028 2.424467 1.382410 0.000000 30 C 2.437074 2.783415 2.377688 1.387732 0.000000 31 C 1.389659 2.373261 2.711947 2.385201 1.380110 32 H 5.183574 5.182908 5.782488 6.348466 6.342870 33 H 3.340149 4.224720 4.646483 4.370382 3.508156 34 H 3.183012 3.590395 4.972383 5.854274 5.615968 35 H 2.705438 3.936469 4.874047 4.942961 4.030480 36 H 7.235933 8.263983 9.534026 9.934992 9.104259 37 H 8.304042 9.142759 10.501275 11.113132 10.441322 38 H 10.027394 10.649532 12.032133 12.824487 12.320869 39 H 8.147718 8.229725 9.529197 10.638540 10.582286 40 H 5.892650 6.152945 7.500281 8.492664 8.312134 41 H 2.140568 1.078111 2.142555 3.396468 3.861432 42 H 3.895370 3.394930 2.139103 1.079618 2.158968 43 H 3.399961 3.862729 3.372340 2.159777 1.079916 44 H 2.887014 4.182728 5.160530 5.220513 4.249737 45 H 3.444929 4.433603 5.670265 6.125486 5.453012 46 H 3.359276 3.616941 4.722911 5.488032 5.324456 47 H 3.998240 4.617589 5.529419 5.916048 5.449212 48 H 2.664506 3.043365 3.800951 4.218028 3.951777 31 32 33 34 35 31 C 0.000000 32 H 5.785051 0.000000 33 H 2.897840 4.150035 0.000000 34 H 4.418030 5.319428 5.200074 0.000000 35 H 2.795801 7.020251 4.412505 3.510857 0.000000 36 H 7.755232 9.303555 8.052655 5.284430 5.196726 37 H 9.065927 9.275102 9.017663 5.699164 6.814681 38 H 10.967886 10.217059 10.811725 7.063209 8.930234 39 H 9.418871 8.367044 9.793968 5.001852 8.048107 40 H 7.107030 7.203341 7.770505 2.753963 5.593387 41 H 3.357592 5.080189 4.917247 3.149780 4.415068 42 H 3.376615 7.039783 5.143268 6.903023 5.941009 43 H 2.128563 7.028666 3.755565 6.533555 4.520532 44 H 2.960275 5.149515 2.562832 3.526847 2.457778 45 H 4.132086 4.662010 3.720916 2.376760 3.251343 46 H 4.351252 7.430406 6.361111 2.581113 3.053569 47 H 4.501192 8.586120 6.690154 3.872755 2.513826 48 H 3.199991 7.619217 5.749593 3.675848 2.478490 36 37 38 39 40 36 H 0.000000 37 H 2.283616 0.000000 38 H 4.695020 2.453458 0.000000 39 H 6.291056 4.941748 4.287082 0.000000 40 H 4.752759 4.282698 4.941461 2.469776 0.000000 41 H 8.189357 8.841036 10.147658 7.409510 5.483409 42 H 10.990013 12.191637 13.895817 11.621946 9.514131 43 H 9.595118 11.060782 13.041988 11.528182 9.220158 44 H 5.530325 6.675527 8.659914 8.024665 5.824050 45 H 4.820435 5.441891 7.168920 6.361328 4.323607 46 H 5.807023 6.822035 8.376390 6.278398 3.952890 47 H 5.430955 6.960156 8.834657 7.472696 5.096575 48 H 6.718988 8.081142 9.867250 7.989411 5.618165 41 42 43 44 45 41 H 0.000000 42 H 4.275928 0.000000 43 H 4.940800 2.519937 0.000000 44 H 4.640665 6.229940 4.702399 0.000000 45 H 4.474384 7.182407 6.118854 1.768798 0.000000 46 H 3.382134 6.440611 6.187308 4.648682 4.319676 47 H 4.731612 6.820472 6.074813 4.775424 4.899765 48 H 3.324355 5.108103 4.707188 4.427862 4.770833 46 47 48 46 H 0.000000 47 H 1.770493 0.000000 48 H 1.767588 1.767884 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393436 0.0703514 0.0656443 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.7057957922 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.6659732377 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65150.chk" B after Tr= 0.000312 0.000004 -0.000046 Rot= 1.000000 -0.000001 0.000005 -0.000007 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 3374 1949. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2322 102. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54787844 A.U. after 6 cycles NFock= 6 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 -0.000000206 0.000001057 -0.000000782 2 9 0.000000624 0.000000715 0.000000720 3 9 -0.000000758 0.000001444 0.000001926 4 8 -0.000001346 0.000001208 -0.000000260 5 7 0.000003598 -0.000005666 0.000000349 6 7 -0.000002276 0.000001018 0.000003373 7 7 -0.000000844 0.000002059 0.000003086 8 7 0.000002153 -0.000000957 0.000000308 9 7 -0.000000765 -0.000003727 0.000000230 10 6 0.000000295 -0.000002470 -0.000002320 11 6 0.000003754 0.000003967 -0.000000641 12 6 0.000001090 0.000004590 0.000001516 13 6 0.000002889 -0.000004932 0.000001225 14 6 -0.000001210 0.000002298 0.000000368 15 6 -0.000000619 -0.000000698 -0.000002524 16 6 -0.000002972 0.000001320 -0.000000465 17 6 -0.000000208 -0.000000609 -0.000000455 18 6 -0.000000920 0.000000787 -0.000001593 19 6 -0.000004719 0.000001011 -0.000001836 20 6 -0.000001568 -0.000000220 -0.000001090 21 6 -0.000001547 -0.000001040 0.000001457 22 6 -0.000003198 -0.000000651 0.000000859 23 6 0.000000426 -0.000003079 -0.000000959 24 6 -0.000000555 -0.000001684 -0.000001186 25 6 0.000000289 -0.000001211 -0.000000961 26 6 -0.000000095 0.000002313 0.000000347 27 6 -0.000000236 0.000001465 0.000000085 28 6 0.000005148 -0.000000908 -0.000002650 29 6 -0.000000708 0.000001788 0.000002102 30 6 0.000000944 0.000002031 -0.000000229 31 6 0.000002602 -0.000000068 -0.000000012 32 1 0.000000672 -0.000001264 0.000001480 33 1 0.000001068 -0.000000754 0.000001162 34 1 0.000000262 -0.000000623 0.000000579 35 1 0.000000892 0.000000724 -0.000000339 36 1 -0.000001362 0.000000070 -0.000001129 37 1 -0.000000840 -0.000001205 -0.000000589 38 1 -0.000002018 -0.000001411 -0.000000719 39 1 -0.000001452 -0.000001325 -0.000000848 40 1 -0.000000704 -0.000000840 -0.000000110 41 1 0.000000394 -0.000000112 0.000000394 42 1 0.000001681 0.000001469 0.000000124 43 1 0.000001814 0.000001398 0.000000312 44 1 0.000001469 -0.000000499 0.000000555 45 1 -0.000001085 -0.000000099 0.000000453 46 1 0.000000130 0.000000643 -0.000000290 47 1 0.000000420 0.000001466 -0.000000670 48 1 -0.000000406 0.000001215 -0.000000354 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005666 RMS 0.000001697 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003505 RMS 0.000000717 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= -4.67D-09 DEPred=-4.46D-09 R= 1.05D+00 Trust test= 1.05D+00 RLast= 1.11D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 0 0 1 0 1 1 -1 0 0 Eigenvalues --- 0.00156 0.00252 0.00324 0.00546 0.00785 Eigenvalues --- 0.01102 0.01217 0.01369 0.01685 0.01761 Eigenvalues --- 0.01842 0.01878 0.01933 0.02110 0.02122 Eigenvalues --- 0.02183 0.02191 0.02217 0.02227 0.02229 Eigenvalues --- 0.02253 0.02257 0.02259 0.02264 0.02282 Eigenvalues --- 0.02298 0.02303 0.02313 0.02321 0.02371 Eigenvalues --- 0.02394 0.02541 0.02579 0.02896 0.03762 Eigenvalues --- 0.04582 0.04985 0.05240 0.05341 0.05543 Eigenvalues --- 0.05640 0.05716 0.05971 0.06440 0.06753 Eigenvalues --- 0.07510 0.08145 0.08192 0.09531 0.12772 Eigenvalues --- 0.15521 0.15702 0.15894 0.15992 0.15999 Eigenvalues --- 0.16000 0.16000 0.16005 0.16006 0.16010 Eigenvalues --- 0.16020 0.16135 0.16235 0.16469 0.17171 Eigenvalues --- 0.19022 0.19751 0.21024 0.22039 0.22321 Eigenvalues --- 0.22734 0.22954 0.23413 0.23568 0.24121 Eigenvalues --- 0.24544 0.24625 0.24883 0.24991 0.25005 Eigenvalues --- 0.25048 0.25575 0.25892 0.26284 0.26499 Eigenvalues --- 0.29374 0.29889 0.30878 0.31015 0.31679 Eigenvalues --- 0.33510 0.34485 0.34581 0.35004 0.35020 Eigenvalues --- 0.35096 0.35179 0.35347 0.35855 0.35951 Eigenvalues --- 0.35977 0.35998 0.36012 0.36059 0.36165 Eigenvalues --- 0.36407 0.36473 0.36522 0.36978 0.37900 Eigenvalues --- 0.39397 0.40076 0.41679 0.42234 0.42914 Eigenvalues --- 0.43668 0.44422 0.46109 0.46414 0.47056 Eigenvalues --- 0.47328 0.47578 0.47788 0.47989 0.48454 Eigenvalues --- 0.48923 0.50163 0.50259 0.51410 0.52852 Eigenvalues --- 0.53483 0.53615 0.54604 0.56348 0.60410 Eigenvalues --- 0.64685 0.70179 1.29413 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-5.11495688D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.18036 -0.01003 -0.17033 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00009077 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27545 -0.00000 -0.00000 -0.00000 -0.00001 3.27545 R2 3.23734 -0.00000 0.00000 -0.00000 0.00000 3.23734 R3 2.56531 0.00000 0.00000 0.00000 0.00000 2.56532 R4 2.53479 -0.00000 -0.00000 -0.00000 -0.00001 2.53478 R5 2.65007 -0.00000 0.00000 -0.00000 -0.00000 2.65006 R6 1.83392 0.00000 0.00000 0.00000 0.00000 1.83392 R7 2.54775 -0.00000 0.00000 -0.00001 -0.00001 2.54775 R8 2.54093 0.00000 0.00000 0.00001 0.00001 2.54093 R9 2.72098 -0.00000 -0.00000 -0.00000 -0.00001 2.72097 R10 2.49165 0.00000 0.00000 0.00000 0.00000 2.49165 R11 2.56303 0.00000 -0.00000 0.00000 -0.00000 2.56303 R12 2.48691 -0.00000 -0.00000 -0.00000 -0.00000 2.48691 R13 2.45778 0.00000 0.00000 0.00000 0.00000 2.45779 R14 2.60049 -0.00000 -0.00000 -0.00000 -0.00000 2.60049 R15 2.18994 0.00000 -0.00000 0.00000 0.00000 2.18994 R16 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R17 2.03596 -0.00000 0.00000 -0.00000 -0.00000 2.03596 R18 2.92434 0.00000 -0.00000 0.00001 0.00001 2.92435 R19 2.05398 -0.00000 0.00000 -0.00000 -0.00000 2.05397 R20 2.05527 -0.00000 0.00000 0.00000 0.00000 2.05527 R21 2.95011 -0.00000 -0.00001 0.00000 -0.00001 2.95010 R22 2.86654 0.00000 0.00000 0.00000 0.00001 2.86655 R23 2.88939 0.00000 0.00000 0.00000 0.00001 2.88940 R24 2.83308 -0.00000 0.00000 -0.00000 0.00000 2.83308 R25 2.06002 -0.00000 0.00000 -0.00000 -0.00000 2.06002 R26 2.05620 0.00000 0.00000 0.00000 0.00000 2.05621 R27 2.05719 -0.00000 -0.00000 -0.00000 -0.00000 2.05719 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58350 0.00000 -0.00000 0.00000 0.00000 2.58350 R30 2.03345 -0.00000 0.00000 -0.00000 -0.00000 2.03345 R31 2.77062 0.00000 -0.00000 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Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000484 0.000006 NO RMS Displacement 0.000091 0.000004 NO Predicted change in Energy=-6.902657D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901095 8.086421 6.690785 2 9 0 -1.728386 11.014336 3.034100 3 9 0 2.309285 9.219944 -0.088422 4 8 0 1.183061 8.321623 4.465848 5 7 0 1.082038 11.276603 4.991508 6 7 0 2.353232 11.065807 5.388123 7 7 0 2.189008 12.999911 4.228858 8 7 0 -0.473187 7.322527 6.508632 9 7 0 3.562699 4.012801 12.045058 10 6 0 2.972960 12.125913 4.907890 11 6 0 1.006381 12.426927 4.299417 12 6 0 0.044152 10.308627 5.234524 13 6 0 0.064065 9.132878 4.228555 14 6 0 -1.251534 8.307417 4.386452 15 6 0 -1.243452 7.077555 3.478028 16 6 0 -1.419492 7.883146 5.814524 17 6 0 -2.169749 7.365999 8.062253 18 6 0 -0.873551 7.026064 7.791411 19 6 0 2.812821 4.525829 11.325713 20 6 0 0.072010 6.389145 8.713280 21 6 0 -0.186662 6.321838 10.085630 22 6 0 0.705777 5.710528 10.944437 23 6 0 1.886714 5.156729 10.440872 24 6 0 2.158970 5.224823 9.072365 25 6 0 1.257207 5.835794 8.221060 26 6 0 0.181222 9.636758 2.802582 27 6 0 1.215668 9.197584 1.983138 28 6 0 1.303619 9.659250 0.682851 29 6 0 0.394462 10.552997 0.148333 30 6 0 -0.638781 11.002613 0.958304 31 6 0 -0.723224 10.538826 2.255406 32 1 0 4.028524 12.277286 5.059678 33 1 0 0.081299 12.794378 3.887156 34 1 0 1.035056 7.887724 5.321204 35 1 0 -2.084270 8.956748 4.115769 36 1 0 -2.728195 7.215909 8.969727 37 1 0 -1.085589 6.765044 10.490680 38 1 0 0.501154 5.664536 12.004139 39 1 0 3.072454 4.797383 8.685167 40 1 0 1.460601 5.883983 7.161686 41 1 0 1.945541 8.504607 2.369651 42 1 0 0.500705 10.889532 -0.871977 43 1 0 -1.373840 11.707915 0.599895 44 1 0 -0.910572 10.826681 5.195682 45 1 0 0.187927 9.910987 6.236568 46 1 0 -0.383893 6.452760 3.712005 47 1 0 -2.151424 6.493556 3.618109 48 1 0 -1.181073 7.376772 2.433302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829004 0.000000 3 F 8.624998 5.410433 0.000000 4 O 4.656822 4.216293 4.776687 0.000000 5 N 5.378676 3.434925 5.616198 3.003070 0.000000 6 N 6.179127 4.712078 5.779420 3.122568 1.348211 7 N 7.490835 4.551475 5.739471 4.791082 2.185591 8 N 2.551754 5.222772 7.406988 2.813240 4.511663 9 N 9.329697 12.578332 13.262983 9.037314 10.424446 10 C 7.348519 5.181635 5.817925 4.227500 2.074585 11 C 6.310864 3.327971 5.588868 4.112473 1.344604 12 C 3.966532 2.912350 5.886409 2.415815 1.439876 13 C 3.993722 2.859980 4.866712 1.402353 2.492775 14 C 2.842506 3.063275 5.791083 2.435931 3.824620 15 C 3.753318 3.991300 5.470954 2.900251 5.032944 16 C 1.733292 4.198872 7.108839 2.963862 4.295412 17 C 1.713126 6.227960 9.483268 5.008861 5.941079 18 C 2.539029 6.266503 8.776977 4.119162 5.452602 19 C 8.173691 11.466217 12.351953 8.007617 9.417575 20 C 3.976253 7.542341 9.512560 4.796831 6.225672 21 C 4.691149 8.609328 10.869228 6.120232 7.218683 22 C 6.062009 9.830003 11.688081 7.001267 8.158439 23 C 6.750509 10.111419 11.293995 6.797985 8.233829 24 C 6.282112 9.224459 9.995179 5.635829 7.378158 25 C 4.969763 7.914267 9.033650 4.504050 6.329542 26 C 5.198302 2.365993 3.613903 2.345147 2.879577 27 C 6.351721 3.615600 2.342619 2.632910 3.659299 28 C 7.499912 4.069114 1.341349 4.014330 4.607544 29 C 7.729707 3.612059 2.345130 4.923601 4.944968 30 C 6.817886 2.344420 3.600645 4.775948 4.393521 31 C 5.516339 1.357507 4.053281 3.665510 3.359991 32 H 8.260961 6.232176 6.229451 4.908825 3.112522 33 H 6.238579 2.677912 5.791868 4.642661 2.127137 34 H 4.172352 4.758483 5.715114 0.970468 3.405203 35 H 2.838200 2.351666 6.086693 3.346848 4.021711 36 H 2.445663 7.117537 10.556630 6.066750 6.843489 37 H 4.413763 8.606408 11.378449 6.623316 7.435971 38 H 6.758148 10.679551 12.733433 8.021904 9.000540 39 H 7.104831 9.676421 9.854813 5.813152 7.719143 40 H 4.908857 7.316224 8.025769 3.645088 5.825233 41 H 6.506686 4.498664 2.585757 2.238057 3.911999 42 H 8.753573 4.499095 2.583108 5.962562 5.904933 43 H 7.248907 2.555799 4.497688 5.740235 5.050112 44 H 3.702235 2.318722 6.393031 3.345336 2.052952 45 H 3.616270 3.891713 6.706952 2.579112 2.052929 46 H 4.228272 4.803665 5.417911 2.552699 5.201495 47 H 3.541266 4.577934 6.408548 3.896059 5.934563 48 H 4.646314 3.727249 4.683907 3.257778 5.184089 6 7 8 9 10 6 N 0.000000 7 N 2.260890 0.000000 8 N 4.822481 6.672131 0.000000 9 N 9.773560 11.989502 7.608855 0.000000 10 C 1.318527 1.356296 6.124607 10.821716 0.000000 11 C 2.202711 1.316015 5.755402 11.718670 2.080452 12 C 2.434905 3.585356 3.287519 9.919726 3.462244 13 C 3.212647 4.412407 2.960533 9.977642 4.228644 14 C 4.648268 5.820796 2.465660 10.013731 5.718318 15 C 5.700065 6.886205 3.136539 10.290082 6.731162 16 C 4.954250 6.458862 1.300604 8.866868 6.173872 17 C 6.426266 8.089168 2.300859 7.743877 7.684676 18 C 5.701529 7.599862 1.376119 6.844968 7.008480 19 C 8.845196 11.070888 6.467121 1.158866 9.948636 20 C 6.175095 8.264015 2.455385 5.378909 7.470409 21 C 7.143029 9.194686 3.725372 4.819617 8.395206 22 C 7.890864 10.021681 4.864655 3.500807 9.095998 23 C 7.788781 10.009796 5.071719 2.586678 8.964561 24 C 6.908579 9.160374 4.230998 3.503763 8.101263 25 C 6.048127 8.254121 2.852551 4.823024 7.313447 26 C 3.666720 4.168486 4.417999 11.335195 4.292088 27 C 4.047003 4.521984 5.181521 11.559963 4.496372 28 C 5.021920 4.951576 6.523575 12.887419 5.169341 29 C 5.617397 5.085122 7.186247 13.940730 5.637029 30 C 5.345974 4.762574 6.661576 13.763212 5.468611 31 C 4.422240 4.293314 5.338261 12.521798 4.818328 32 H 2.093362 2.143891 6.849417 10.831170 1.077112 33 H 3.225297 2.145097 6.092679 12.481490 3.138542 34 H 3.441260 5.353436 2.001057 8.161753 4.678519 35 H 5.075277 5.883950 3.315428 10.918081 6.020518 36 H 7.312352 8.950386 3.339673 7.700189 8.550429 37 H 7.507205 9.423745 4.067251 5.621166 8.739466 38 H 8.739312 10.821810 5.822274 3.478931 9.910397 39 H 7.119053 9.376600 4.866748 3.484935 8.245306 40 H 5.549199 7.731008 2.497084 5.636262 6.806505 41 H 3.979589 4.870697 4.937481 10.789116 4.540055 42 H 6.530834 5.772572 8.255021 14.950419 6.406836 43 H 6.101680 5.247143 7.413229 14.648411 6.134184 44 H 3.278205 3.907054 3.767524 10.646740 4.105197 45 H 2.596538 4.192455 2.685370 8.939588 3.798380 46 H 5.619735 7.053520 2.930118 9.537754 6.699497 47 H 6.658104 7.845063 3.443660 10.479447 7.723101 48 H 5.901801 6.797144 4.136708 11.234123 6.777457 11 12 13 14 15 11 C 0.000000 12 C 2.507490 0.000000 13 C 3.426915 1.547500 0.000000 14 C 4.698524 2.530390 1.561127 0.000000 15 C 5.861076 3.896540 2.548968 1.529005 0.000000 16 C 5.369019 2.891646 2.505608 1.499202 2.477737 17 C 7.061143 4.642895 4.775880 3.903960 4.685760 18 C 6.700559 4.260877 4.244023 3.657661 4.329521 19 C 10.726575 8.843578 8.896641 8.886661 9.195152 20 C 7.537244 5.240693 5.257461 4.914568 5.441710 21 C 8.495630 6.283391 6.501549 6.128385 6.734116 22 C 9.452866 7.360936 7.564876 7.319977 7.836805 23 C 9.557628 7.552692 7.597677 7.512087 7.872021 24 C 8.716639 6.711672 6.566888 6.564427 6.804829 25 C 7.673672 5.513360 5.313610 5.206431 5.503782 26 C 3.272072 2.526764 1.516911 2.515667 3.005901 27 C 3.979650 3.630203 2.524336 3.557443 3.574421 28 C 4.563764 4.767145 3.792833 4.698183 4.578835 29 C 4.595384 5.104093 4.332910 5.070857 5.084125 30 C 3.987263 4.385666 3.832029 4.403606 4.703266 31 C 3.276346 3.084964 2.547515 3.130440 3.707538 32 H 3.119894 4.447630 5.127866 6.640189 7.571826 33 H 1.077384 2.827674 3.677423 4.707289 5.882552 34 H 4.652874 2.617284 1.920186 2.505674 3.040604 35 H 4.650592 2.758509 2.158492 1.090115 2.155238 36 H 7.931807 5.585925 5.826680 4.937441 5.690550 37 H 8.646675 6.438981 6.792831 6.298258 7.021386 38 H 10.263914 8.222173 8.525265 8.251418 8.816736 39 H 9.039547 7.172961 6.907121 7.035351 7.137263 40 H 7.156048 5.029688 4.594441 4.575001 4.722907 41 H 4.471087 3.882945 2.718493 3.785190 3.665331 42 H 5.418728 6.151036 5.412201 6.114633 6.041175 43 H 4.457454 5.044649 4.676062 5.090811 5.453520 44 H 2.653071 1.086916 2.180418 2.667921 4.137280 45 H 3.279082 1.087604 2.157061 2.840144 4.205558 46 H 6.161866 4.167613 2.765957 2.155791 1.088098 47 H 6.755798 4.689149 3.499578 2.165697 1.088619 48 H 5.811318 4.236012 2.803071 2.164684 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.425410 0.000000 18 C 2.222773 1.367128 0.000000 19 C 7.717335 6.598693 5.686107 0.000000 20 C 3.586001 2.530526 1.466150 4.220047 0.000000 21 C 4.711677 3.019431 2.496236 3.709495 1.398136 22 C 5.962637 4.395022 3.763839 2.447145 2.416659 23 C 6.306144 5.195536 4.258301 1.427814 2.792235 24 C 5.521376 4.933839 3.752532 2.448202 2.416607 25 C 4.140988 3.756431 2.478199 3.711444 1.397559 26 C 3.835262 6.192540 5.728585 10.280597 6.745018 27 C 4.832322 7.195234 6.543422 10.566925 7.381741 28 C 6.074862 8.472241 7.887038 11.912188 8.757753 29 C 6.521063 8.908550 8.512564 12.927066 9.528901 30 C 5.824385 8.126187 7.909451 12.702183 9.051462 31 C 4.494970 6.773385 6.558159 11.442474 7.717279 32 H 7.039826 8.459006 7.685573 10.041226 7.979537 33 H 5.485192 7.208742 7.030533 11.452609 8.019886 34 H 2.503636 4.249274 3.238389 7.107525 3.831367 35 H 2.116677 4.255882 4.324781 9.777415 5.690276 36 H 3.480404 1.076057 2.205487 6.594700 2.930947 37 H 4.819551 2.726501 2.720137 4.572632 2.154178 38 H 6.849996 5.056398 4.635801 2.664718 3.396907 39 H 6.159554 5.870818 4.619175 2.667140 3.396640 40 H 3.755854 4.023287 2.673794 4.583907 2.142620 41 H 4.855596 7.116022 6.287198 9.838389 6.944561 42 H 7.578576 9.968304 9.584845 13.950851 10.597850 43 H 6.467093 8.670207 8.595808 13.570322 9.808507 44 H 3.050634 4.666806 4.602594 9.546815 5.747233 45 H 2.621842 3.920297 3.444859 7.860623 4.307077 46 H 2.745735 4.790402 4.148494 8.479422 5.022415 47 H 2.700171 4.529008 4.396928 9.376718 5.560156 48 H 3.427232 5.715128 5.378373 10.156478 6.479487 21 22 23 24 25 21 C 0.000000 22 C 1.381193 0.000000 23 C 2.404696 1.398172 0.000000 24 C 2.780671 2.419160 1.396987 0.000000 25 C 2.407824 2.781466 2.405198 1.382455 0.000000 26 C 8.010420 9.054294 9.017918 7.917502 6.705593 27 C 8.711304 9.629352 9.397451 8.181063 7.086256 28 C 10.088187 11.011357 10.762513 9.527839 8.452548 29 C 10.816205 11.836481 11.716778 10.542356 9.389635 30 C 10.267529 11.381426 11.422416 10.346413 9.112542 31 C 8.909731 10.042598 10.138077 9.111345 7.850455 32 H 8.859760 9.423022 9.178613 8.326711 7.692032 33 H 8.965861 10.018788 10.224696 9.407511 8.281750 34 H 5.161816 6.038986 5.864696 4.735550 3.559344 35 H 6.795801 8.059344 8.379487 7.516661 6.144855 36 H 2.916161 4.237666 5.263258 5.278195 4.283532 37 H 1.081003 2.127649 3.379903 3.861484 3.391662 38 H 2.141451 1.080256 2.149755 3.396616 3.861688 39 H 3.860970 3.396954 2.148862 1.080315 2.142152 40 H 3.384470 3.861224 3.385784 2.138435 1.079798 41 H 8.297415 9.103343 8.738213 7.465180 6.468025 42 H 11.891403 12.903169 12.758002 11.564113 10.430527 43 H 10.972619 12.136844 12.263527 11.238059 9.974285 44 H 6.687993 7.863574 8.214937 7.472053 6.225844 45 H 5.276134 6.330565 6.570010 5.821244 4.657120 46 H 6.378020 7.351623 7.218934 6.058667 4.837916 47 H 6.761554 7.902646 8.040135 7.066689 5.765290 48 H 7.788444 8.875584 8.857827 7.737178 6.466681 26 27 28 29 30 26 C 0.000000 27 C 1.390842 0.000000 28 C 2.398654 1.382613 0.000000 29 C 2.816026 2.424466 1.382411 0.000000 30 C 2.437073 2.783415 2.377692 1.387732 0.000000 31 C 1.389658 2.373259 2.711950 2.385199 1.380109 32 H 5.183494 5.182839 5.782373 6.348298 6.342696 33 H 3.340188 4.224809 4.646577 4.370430 3.508150 34 H 3.183019 3.590409 4.972399 5.854284 5.615974 35 H 2.705425 3.936459 4.874036 4.942942 4.030457 36 H 7.235945 8.263989 9.534032 9.934996 9.104267 37 H 8.304119 9.142828 10.501345 11.113203 10.441399 38 H 10.027440 10.649574 12.032176 12.824530 12.320917 39 H 8.147612 8.229618 9.529092 10.638434 10.582181 40 H 5.892531 6.152829 7.500173 8.492554 8.312023 41 H 2.140565 1.078111 2.142559 3.396469 3.861432 42 H 3.895369 3.394929 2.139101 1.079619 2.158968 43 H 3.399961 3.862729 3.372343 2.159777 1.079916 44 H 2.887015 4.182737 5.160541 5.220512 4.249729 45 H 3.444925 4.433606 5.670266 6.125474 5.452996 46 H 3.359203 3.616854 4.722822 5.487945 5.324378 47 H 3.998254 4.617597 5.529437 5.916075 5.449243 48 H 2.664536 3.043415 3.800984 4.218034 3.951763 31 32 33 34 35 31 C 0.000000 32 H 5.784919 0.000000 33 H 2.897824 4.150034 0.000000 34 H 4.418032 5.319539 5.200135 0.000000 35 H 2.795777 7.020199 4.412410 3.510853 0.000000 36 H 7.755244 9.303724 8.052646 5.284422 5.196737 37 H 9.066007 9.275492 9.017817 5.699213 6.814721 38 H 10.967935 10.217453 10.811861 7.063231 8.930256 39 H 9.418767 8.367030 9.793868 5.001744 8.048076 40 H 7.106915 7.203262 7.770366 2.753805 5.593354 41 H 3.357589 5.080174 4.917353 3.149793 4.415058 42 H 3.376613 7.039595 5.143315 6.903034 5.940990 43 H 2.128564 7.028470 3.755518 6.533559 4.520508 44 H 2.960268 5.149507 2.562787 3.526853 2.457729 45 H 4.132073 4.662041 3.720894 2.376786 3.251345 46 H 4.351179 7.430394 6.361070 2.581097 3.053566 47 H 4.501214 8.586117 6.690127 3.872711 2.513859 48 H 3.199978 7.619238 5.749586 3.675905 2.478464 36 37 38 39 40 36 H 0.000000 37 H 2.283579 0.000000 38 H 4.695009 2.453452 0.000000 39 H 6.291087 4.941749 4.287087 0.000000 40 H 4.752795 4.282704 4.941462 2.469770 0.000000 41 H 8.189356 8.841094 10.147690 7.409399 5.483287 42 H 10.990016 12.191706 13.895861 11.621841 9.514025 43 H 9.595128 11.060863 13.042040 11.528079 9.220051 44 H 5.530357 6.675667 8.660012 8.024552 5.823908 45 H 4.820516 5.442083 7.169054 6.361217 4.323460 46 H 5.807047 6.822048 8.376401 6.278451 3.952970 47 H 5.430863 6.960025 8.834531 7.472682 5.096591 48 H 6.718952 8.081130 9.867247 7.989465 5.618227 41 42 43 44 45 41 H 0.000000 42 H 4.275929 0.000000 43 H 4.940800 2.519936 0.000000 44 H 4.640675 6.229939 4.702387 0.000000 45 H 4.474389 7.182395 6.118835 1.768796 0.000000 46 H 3.382048 6.440524 6.187235 4.648643 4.319691 47 H 4.731606 6.820503 6.074848 4.775398 4.899768 48 H 3.324422 5.108105 4.707158 4.427843 4.770874 46 47 48 46 H 0.000000 47 H 1.770493 0.000000 48 H 1.767590 1.767885 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393439 0.0703512 0.0656442 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.7070097925 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.6671871732 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65150.chk" B after Tr= -0.000099 -0.000018 0.000034 Rot= 1.000000 0.000001 -0.000001 0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 3100 1551. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2089 329. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54787844 A.U. after 5 cycles NFock= 5 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 -0.000001442 -0.000001119 -0.000001537 2 9 0.000000910 0.000001497 -0.000000602 3 9 0.000001085 0.000000747 0.000000563 4 8 -0.000001142 0.000000502 -0.000001843 5 7 0.000002337 0.000001113 0.000002459 6 7 0.000000640 -0.000003646 -0.000004482 7 7 0.000001764 -0.000001646 -0.000003675 8 7 -0.000000406 -0.000000854 0.000000075 9 7 -0.000001027 -0.000002443 0.000000249 10 6 -0.000000618 0.000001766 0.000008383 11 6 0.000001689 0.000002245 0.000001874 12 6 -0.000000048 0.000001201 0.000001442 13 6 0.000002082 -0.000000664 0.000000369 14 6 -0.000002487 -0.000000175 -0.000000431 15 6 0.000000595 0.000000548 -0.000000944 16 6 0.000001413 0.000002637 -0.000000580 17 6 0.000000081 0.000001543 -0.000000250 18 6 -0.000001120 -0.000001196 -0.000000959 19 6 -0.000003710 -0.000001730 -0.000001606 20 6 -0.000001158 -0.000000836 -0.000000478 21 6 -0.000001717 -0.000000641 -0.000000442 22 6 -0.000001014 -0.000001707 0.000000582 23 6 -0.000001369 -0.000001248 -0.000000825 24 6 -0.000000213 -0.000001847 -0.000000149 25 6 -0.000001075 -0.000000694 -0.000000601 26 6 0.000000622 0.000000539 0.000000822 27 6 0.000000312 0.000001496 -0.000000055 28 6 0.000002108 0.000000073 0.000000917 29 6 -0.000000016 0.000001643 0.000000944 30 6 0.000001255 0.000001708 -0.000000393 31 6 0.000001406 0.000000104 0.000000774 32 1 0.000000854 -0.000000860 0.000001170 33 1 0.000001114 -0.000000190 0.000001441 34 1 -0.000000312 0.000000326 0.000000397 35 1 0.000000852 0.000000194 0.000000134 36 1 -0.000000756 0.000000301 -0.000000856 37 1 -0.000001002 -0.000000979 -0.000000738 38 1 -0.000001763 -0.000001432 -0.000000853 39 1 -0.000001666 -0.000001289 -0.000000491 40 1 -0.000000978 -0.000000728 -0.000000212 41 1 0.000000699 -0.000000247 0.000000174 42 1 0.000001480 0.000001447 0.000000436 43 1 0.000001711 0.000001441 0.000000333 44 1 0.000001006 -0.000000093 0.000000861 45 1 -0.000000117 0.000000342 0.000000296 46 1 -0.000000390 0.000000428 -0.000000546 47 1 -0.000000288 0.000001086 -0.000000940 48 1 -0.000000183 0.000001339 -0.000000206 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008383 RMS 0.000001457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003245 RMS 0.000000609 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= -1.98D-10 DEPred=-6.90D-10 R= 2.87D-01 Trust test= 2.87D-01 RLast= 4.10D-04 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 -1 0 0 Eigenvalues --- 0.00168 0.00213 0.00318 0.00539 0.00767 Eigenvalues --- 0.01093 0.01215 0.01366 0.01688 0.01747 Eigenvalues --- 0.01844 0.01889 0.01962 0.02110 0.02123 Eigenvalues --- 0.02183 0.02191 0.02217 0.02227 0.02229 Eigenvalues --- 0.02252 0.02256 0.02261 0.02267 0.02282 Eigenvalues --- 0.02298 0.02309 0.02313 0.02326 0.02385 Eigenvalues --- 0.02395 0.02542 0.02581 0.03728 0.04559 Eigenvalues --- 0.04771 0.04995 0.05282 0.05515 0.05615 Eigenvalues --- 0.05711 0.05825 0.06054 0.06686 0.06724 Eigenvalues --- 0.07483 0.08147 0.08188 0.09522 0.12781 Eigenvalues --- 0.15489 0.15703 0.15882 0.15993 0.15999 Eigenvalues --- 0.16000 0.16000 0.16005 0.16006 0.16011 Eigenvalues --- 0.16027 0.16101 0.16186 0.16491 0.17155 Eigenvalues --- 0.19051 0.19716 0.21220 0.22041 0.22290 Eigenvalues --- 0.22737 0.22960 0.23266 0.23618 0.24073 Eigenvalues --- 0.24561 0.24645 0.24855 0.24991 0.25008 Eigenvalues --- 0.25056 0.25675 0.25808 0.25966 0.26483 Eigenvalues --- 0.29298 0.29819 0.30945 0.31039 0.31783 Eigenvalues --- 0.33457 0.34364 0.34551 0.34996 0.35027 Eigenvalues --- 0.35096 0.35160 0.35402 0.35851 0.35950 Eigenvalues --- 0.35984 0.35999 0.36011 0.36046 0.36170 Eigenvalues --- 0.36416 0.36480 0.36520 0.36983 0.38290 Eigenvalues --- 0.39487 0.40106 0.41552 0.42250 0.42911 Eigenvalues --- 0.43592 0.44335 0.46110 0.46534 0.47115 Eigenvalues --- 0.47310 0.47465 0.47751 0.47932 0.48432 Eigenvalues --- 0.48925 0.49820 0.50229 0.52413 0.52936 Eigenvalues --- 0.53318 0.53642 0.54558 0.56126 0.60305 Eigenvalues --- 0.64681 0.69029 1.29148 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-4.91028459D-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= 1.68212224D-03 Quartic linear search produced a step of -0.41118. Iteration 1 RMS(Cart)= 0.00003466 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27545 -0.00000 0.00000 -0.00000 -0.00000 3.27545 R2 3.23734 0.00000 -0.00000 0.00000 0.00000 3.23734 R3 2.56532 -0.00000 -0.00000 0.00000 0.00000 2.56532 R4 2.53478 -0.00000 0.00000 -0.00000 -0.00000 2.53478 R5 2.65006 -0.00000 0.00000 -0.00000 -0.00000 2.65006 R6 1.83392 0.00000 -0.00000 0.00000 0.00000 1.83392 R7 2.54775 -0.00000 0.00000 -0.00000 -0.00000 2.54775 R8 2.54093 0.00000 -0.00000 0.00000 0.00000 2.54093 R9 2.72097 0.00000 0.00000 -0.00000 -0.00000 2.72097 R10 2.49165 -0.00000 -0.00000 0.00000 0.00000 2.49165 R11 2.56303 0.00000 0.00000 0.00000 0.00000 2.56303 R12 2.48691 -0.00000 0.00000 -0.00000 -0.00000 2.48691 R13 2.45779 0.00000 -0.00000 0.00000 0.00000 2.45779 R14 2.60049 0.00000 0.00000 -0.00000 0.00000 2.60049 R15 2.18994 0.00000 -0.00000 0.00000 0.00000 2.18994 R16 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R17 2.03596 -0.00000 0.00000 -0.00000 -0.00000 2.03596 R18 2.92435 0.00000 -0.00000 0.00001 0.00001 2.92436 R19 2.05397 -0.00000 0.00000 -0.00000 -0.00000 2.05397 R20 2.05527 -0.00000 -0.00000 0.00000 -0.00000 2.05527 R21 2.95010 0.00000 0.00000 -0.00000 0.00000 2.95010 R22 2.86655 0.00000 -0.00000 0.00000 0.00000 2.86655 R23 2.88940 0.00000 -0.00000 0.00001 0.00000 2.88940 R24 2.83308 -0.00000 -0.00000 -0.00000 -0.00000 2.83308 R25 2.06002 -0.00000 0.00000 -0.00000 -0.00000 2.06002 R26 2.05621 -0.00000 -0.00000 0.00000 0.00000 2.05621 R27 2.05719 0.00000 0.00000 -0.00000 -0.00000 2.05719 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58350 0.00000 -0.00000 0.00000 0.00000 2.58350 R30 2.03345 -0.00000 0.00000 -0.00000 -0.00000 2.03345 R31 2.77062 0.00000 -0.00000 0.00000 0.00000 2.77062 R32 2.69818 -0.00000 0.00000 -0.00000 -0.00000 2.69817 R33 2.64209 0.00000 -0.00000 0.00000 0.00000 2.64210 R34 2.64100 0.00000 -0.00000 0.00000 0.00000 2.64100 R35 2.61008 0.00000 0.00000 -0.00000 -0.00000 2.61008 R36 2.04280 -0.00000 0.00000 -0.00000 -0.00000 2.04280 R37 2.64216 -0.00000 -0.00000 0.00000 0.00000 2.64216 R38 2.04139 -0.00000 -0.00000 -0.00000 -0.00000 2.04139 R39 2.63992 -0.00000 -0.00000 0.00000 -0.00000 2.63992 R40 2.61246 0.00000 0.00000 -0.00000 0.00000 2.61246 R41 2.04150 -0.00000 -0.00000 0.00000 -0.00000 2.04150 R42 2.04052 -0.00000 0.00000 -0.00000 -0.00000 2.04052 R43 2.62831 0.00000 0.00000 -0.00000 0.00000 2.62831 R44 2.62607 0.00000 0.00000 -0.00000 0.00000 2.62607 R45 2.61276 -0.00000 -0.00000 0.00000 0.00000 2.61276 R46 2.03734 0.00000 -0.00000 0.00000 0.00000 2.03734 R47 2.61238 0.00000 -0.00000 0.00000 0.00000 2.61238 R48 2.62243 -0.00000 -0.00000 -0.00000 -0.00000 2.62243 R49 2.04018 0.00000 -0.00000 0.00000 0.00000 2.04018 R50 2.60803 0.00000 0.00000 -0.00000 0.00000 2.60803 R51 2.04075 -0.00000 0.00000 -0.00000 -0.00000 2.04075 A1 1.56128 -0.00000 -0.00000 -0.00000 -0.00000 1.56128 A2 1.86094 -0.00000 -0.00000 0.00000 -0.00000 1.86094 A3 1.91584 0.00000 0.00000 -0.00000 -0.00000 1.91583 A4 2.12337 -0.00000 -0.00001 0.00001 0.00000 2.12337 A5 2.24138 0.00000 0.00000 -0.00000 0.00000 2.24138 A6 1.78269 -0.00000 0.00000 0.00000 0.00000 1.78269 A7 1.78443 -0.00000 0.00000 -0.00000 -0.00000 1.78443 A8 1.95915 -0.00000 0.00000 -0.00000 0.00000 1.95915 A9 2.01394 0.00000 -0.00000 0.00000 0.00000 2.01394 A10 2.12032 -0.00000 0.00000 -0.00000 -0.00000 2.12032 A11 2.14890 -0.00000 -0.00000 0.00000 0.00000 2.14890 A12 1.92785 0.00000 -0.00000 0.00000 0.00000 1.92785 A13 2.13773 -0.00000 0.00000 -0.00001 -0.00000 2.13773 A14 2.21755 0.00000 -0.00000 0.00000 0.00000 2.21755 A15 1.97336 0.00000 0.00000 0.00000 0.00000 1.97336 A16 1.88252 0.00000 0.00000 0.00000 0.00000 1.88252 A17 1.88178 -0.00000 -0.00001 0.00001 0.00000 1.88178 A18 1.92858 0.00000 0.00000 -0.00000 0.00000 1.92858 A19 1.89593 -0.00000 0.00000 -0.00000 -0.00000 1.89593 A20 1.90001 -0.00000 0.00000 -0.00000 -0.00000 1.90001 A21 1.91750 0.00000 -0.00000 0.00000 -0.00000 1.91750 A22 1.92778 -0.00000 -0.00001 0.00001 -0.00000 1.92778 A23 1.86461 -0.00000 -0.00000 -0.00000 -0.00000 1.86460 A24 1.90196 0.00000 0.00000 -0.00000 0.00000 1.90196 A25 1.93875 0.00000 0.00000 -0.00000 0.00000 1.93875 A26 1.91326 0.00000 0.00000 -0.00000 0.00000 1.91326 A27 1.93988 -0.00000 -0.00000 0.00000 0.00000 1.93988 A28 1.91813 -0.00000 -0.00000 0.00000 -0.00000 1.91813 A29 1.87935 0.00000 0.00000 0.00000 0.00000 1.87935 A30 1.91654 0.00000 0.00000 0.00000 0.00000 1.91655 A31 1.91307 -0.00000 0.00000 -0.00000 -0.00000 1.91307 A32 1.89601 -0.00000 -0.00000 0.00000 -0.00000 1.89601 A33 1.91589 0.00000 0.00000 -0.00000 0.00000 1.91589 A34 1.92905 0.00000 0.00000 -0.00000 -0.00000 1.92905 A35 1.92775 -0.00000 -0.00000 -0.00000 -0.00000 1.92775 A36 1.89987 -0.00000 -0.00000 0.00000 0.00000 1.89987 A37 1.89542 0.00000 -0.00000 0.00000 0.00000 1.89542 A38 1.89522 0.00000 -0.00000 0.00000 -0.00000 1.89522 A39 1.98525 -0.00000 -0.00000 0.00000 0.00000 1.98525 A40 2.14616 -0.00000 -0.00000 0.00000 -0.00000 2.14615 A41 2.15176 0.00000 0.00000 -0.00000 0.00000 2.15176 A42 1.92914 0.00000 0.00000 0.00000 0.00000 1.92914 A43 2.10859 -0.00000 0.00000 -0.00001 -0.00000 2.10859 A44 2.24521 -0.00000 -0.00000 0.00001 0.00000 2.24521 A45 1.98991 -0.00000 -0.00000 -0.00000 -0.00000 1.98990 A46 2.08527 0.00000 0.00000 0.00000 0.00000 2.08527 A47 2.20796 -0.00000 -0.00000 0.00000 0.00000 2.20796 A48 2.11620 -0.00000 -0.00000 0.00000 0.00000 2.11620 A49 2.09149 0.00000 -0.00000 0.00000 0.00000 2.09149 A50 2.07549 -0.00000 0.00000 -0.00000 -0.00000 2.07549 A51 2.10840 0.00000 -0.00000 0.00000 0.00000 2.10840 A52 2.09659 -0.00000 -0.00000 0.00000 0.00000 2.09659 A53 2.07806 -0.00000 0.00000 -0.00000 -0.00000 2.07806 A54 2.09106 -0.00000 0.00000 -0.00000 -0.00000 2.09106 A55 2.10181 -0.00000 0.00000 -0.00000 -0.00000 2.10181 A56 2.09028 0.00000 -0.00000 0.00000 0.00000 2.09028 A57 2.09401 -0.00000 0.00000 -0.00000 -0.00000 2.09401 A58 2.09695 -0.00000 -0.00000 0.00000 0.00000 2.09695 A59 2.09222 0.00000 0.00000 0.00000 0.00000 2.09222 A60 2.09169 -0.00000 0.00000 -0.00000 -0.00000 2.09169 A61 2.09049 0.00000 -0.00000 0.00000 0.00000 2.09049 A62 2.10100 -0.00000 0.00000 -0.00000 -0.00000 2.10100 A63 2.10747 0.00000 -0.00000 0.00000 0.00000 2.10747 A64 2.08015 -0.00000 -0.00000 0.00000 0.00000 2.08015 A65 2.09555 -0.00000 0.00000 -0.00000 -0.00000 2.09555 A66 2.10181 -0.00000 -0.00000 -0.00000 -0.00000 2.10180 A67 2.13590 0.00000 0.00000 0.00000 0.00000 2.13590 A68 2.04547 -0.00000 0.00000 -0.00000 -0.00000 2.04547 A69 2.08974 0.00000 -0.00000 0.00000 0.00000 2.08975 A70 2.08892 -0.00000 0.00000 -0.00000 -0.00000 2.08892 A71 2.10450 -0.00000 -0.00000 0.00000 -0.00000 2.10450 A72 2.07042 -0.00000 -0.00000 0.00000 0.00000 2.07042 A73 2.07429 0.00000 -0.00000 0.00000 0.00000 2.07429 A74 2.13847 -0.00000 0.00000 -0.00000 -0.00000 2.13847 A75 2.06400 0.00000 -0.00000 0.00000 0.00000 2.06400 A76 2.09697 -0.00000 0.00000 -0.00000 -0.00000 2.09697 A77 2.12219 -0.00000 0.00000 -0.00000 -0.00000 2.12219 A78 2.07743 -0.00000 0.00000 -0.00000 -0.00000 2.07743 A79 2.12314 -0.00000 0.00000 -0.00000 -0.00000 2.12314 A80 2.08261 0.00000 -0.00000 0.00000 0.00000 2.08261 A81 2.07536 0.00000 0.00000 0.00000 0.00000 2.07537 A82 2.05637 -0.00000 -0.00000 -0.00000 -0.00000 2.05636 A83 2.15123 0.00000 -0.00000 0.00000 0.00000 2.15123 A84 3.14005 0.00000 -0.00000 0.00001 0.00000 3.14006 A85 3.14323 -0.00000 -0.00001 -0.00001 -0.00002 3.14321 D1 -0.00013 0.00000 0.00001 0.00001 0.00002 -0.00010 D2 3.13486 0.00000 0.00001 -0.00001 0.00000 3.13487 D3 0.00584 -0.00000 -0.00001 -0.00001 -0.00002 0.00582 D4 -3.11401 -0.00000 -0.00000 -0.00001 -0.00001 -3.11402 D5 1.19299 -0.00000 -0.00002 0.00002 -0.00000 1.19299 D6 -0.90571 -0.00000 -0.00002 0.00001 -0.00001 -0.90572 D7 -2.98549 -0.00000 -0.00002 0.00001 -0.00001 -2.98550 D8 0.00634 0.00000 0.00002 0.00001 0.00003 0.00637 D9 3.07662 0.00000 0.00001 0.00003 0.00003 3.07665 D10 -0.00848 -0.00000 -0.00000 0.00000 -0.00000 -0.00848 D11 -3.13961 -0.00000 -0.00001 -0.00001 -0.00001 -3.13962 D12 -3.07258 0.00000 0.00001 -0.00001 -0.00000 -3.07258 D13 0.07947 -0.00000 0.00001 -0.00002 -0.00001 0.07946 D14 -1.38414 0.00000 -0.00001 0.00002 0.00001 -1.38413 D15 2.76124 0.00000 -0.00001 0.00002 0.00001 2.76124 D16 0.71205 0.00000 -0.00001 0.00002 0.00001 0.71206 D17 1.67176 0.00000 -0.00002 0.00003 0.00001 1.67177 D18 -0.46605 -0.00000 -0.00003 0.00003 0.00001 -0.46604 D19 -2.51524 0.00000 -0.00003 0.00004 0.00001 -2.51523 D20 -0.00241 -0.00000 -0.00003 -0.00002 -0.00005 -0.00247 D21 3.13092 0.00000 -0.00000 0.00001 0.00000 3.13093 D22 -0.00243 0.00000 0.00003 0.00002 0.00005 -0.00238 D23 -3.13561 -0.00000 -0.00000 -0.00000 -0.00001 -3.13562 D24 0.00641 -0.00000 -0.00001 -0.00001 -0.00003 0.00638 D25 3.13694 -0.00000 -0.00001 -0.00001 -0.00002 3.13692 D26 -0.00565 -0.00000 -0.00001 -0.00001 -0.00002 -0.00567 D27 -3.14062 -0.00000 -0.00001 0.00001 0.00000 -3.14062 D28 0.01042 -0.00000 -0.00000 -0.00000 -0.00000 0.01041 D29 -3.14121 0.00000 0.00000 0.00000 0.00001 -3.14120 D30 1.22802 -0.00000 -0.00002 0.00001 -0.00001 1.22801 D31 -2.94088 -0.00000 -0.00002 0.00002 -0.00001 -2.94089 D32 -0.83126 0.00000 -0.00002 0.00001 -0.00000 -0.83127 D33 -2.94326 0.00000 -0.00001 0.00001 -0.00001 -2.94326 D34 -0.82898 -0.00000 -0.00002 0.00002 -0.00000 -0.82898 D35 1.28064 0.00000 -0.00001 0.00001 0.00000 1.28064 D36 -0.86006 -0.00000 -0.00001 0.00000 -0.00001 -0.86007 D37 1.25423 -0.00000 -0.00002 0.00001 -0.00001 1.25422 D38 -2.91934 0.00000 -0.00001 0.00000 -0.00000 -2.91934 D39 -0.96851 0.00000 0.00001 -0.00001 -0.00000 -0.96851 D40 1.15674 0.00000 0.00001 -0.00001 -0.00000 1.15674 D41 -3.06405 0.00000 0.00001 -0.00001 -0.00000 -3.06405 D42 -3.07650 0.00000 0.00001 -0.00002 -0.00001 -3.07651 D43 -0.95125 0.00000 0.00001 -0.00002 -0.00000 -0.95125 D44 1.11114 0.00000 0.00001 -0.00002 -0.00001 1.11114 D45 1.08153 -0.00000 0.00000 -0.00001 -0.00001 1.08152 D46 -3.07641 -0.00000 0.00000 -0.00001 -0.00001 -3.07642 D47 -1.01401 -0.00000 0.00000 -0.00001 -0.00001 -1.01402 D48 0.07374 -0.00000 -0.00001 0.00001 0.00000 0.07375 D49 -3.07215 -0.00000 -0.00000 0.00001 0.00000 -3.07215 D50 2.16481 -0.00000 -0.00001 0.00001 0.00000 2.16481 D51 -0.98108 -0.00000 -0.00001 0.00001 0.00000 -0.98108 D52 -2.01542 0.00000 0.00000 0.00001 0.00001 -2.01542 D53 1.12187 0.00000 0.00000 0.00000 0.00000 1.12187 D54 1.01591 -0.00000 0.00003 -0.00006 -0.00003 1.01589 D55 3.11180 -0.00000 0.00003 -0.00006 -0.00002 3.11177 D56 -1.07364 -0.00000 0.00003 -0.00006 -0.00003 -1.07366 D57 -1.11026 0.00000 0.00003 -0.00006 -0.00003 -1.11029 D58 0.98562 0.00000 0.00004 -0.00006 -0.00002 0.98560 D59 3.08337 0.00000 0.00003 -0.00006 -0.00003 3.08334 D60 3.09133 0.00000 0.00003 -0.00006 -0.00002 3.09131 D61 -1.09596 0.00000 0.00004 -0.00006 -0.00002 -1.09599 D62 1.00178 -0.00000 0.00003 -0.00006 -0.00003 1.00176 D63 2.29768 0.00000 -0.00001 0.00004 0.00003 2.29770 D64 -0.85115 -0.00000 -0.00001 0.00002 0.00000 -0.85114 D65 -1.84640 0.00000 -0.00001 0.00004 0.00003 -1.84637 D66 1.28796 -0.00000 -0.00001 0.00002 0.00001 1.28797 D67 0.24561 0.00000 -0.00001 0.00003 0.00003 0.24564 D68 -2.90321 -0.00000 -0.00001 0.00001 0.00000 -2.90320 D69 -0.01032 0.00000 0.00001 0.00001 0.00002 -0.01030 D70 -3.14104 0.00000 0.00001 0.00000 0.00001 -3.14103 D71 3.10737 0.00000 0.00000 0.00001 0.00001 3.10738 D72 -0.02336 -0.00000 -0.00000 0.00000 -0.00000 -0.02336 D73 2.90724 -0.00000 -0.00004 0.00009 0.00004 2.90728 D74 -0.23436 -0.00000 -0.00004 0.00009 0.00004 -0.23432 D75 -0.24575 0.00000 -0.00004 0.00009 0.00005 -0.24570 D76 2.89583 0.00000 -0.00004 0.00009 0.00005 2.89589 D77 3.13284 0.00000 -0.00000 0.00000 0.00000 3.13284 D78 -0.02647 0.00000 -0.00000 0.00001 0.00001 -0.02646 D79 -0.00875 0.00000 -0.00000 0.00001 0.00000 -0.00875 D80 3.11513 0.00000 -0.00001 0.00001 0.00001 3.11513 D81 -3.13592 -0.00000 0.00000 -0.00000 -0.00000 -3.13592 D82 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-0.00000 -0.00000 0.00000 -0.00000 3.13151 D119 -3.14016 -0.00000 0.00000 -0.00000 -0.00000 -3.14016 D120 -0.00302 0.00000 -0.00000 0.00000 0.00000 -0.00302 D121 3.11986 0.00000 -0.00001 0.00001 0.00000 3.11986 D122 0.00151 -0.00000 -0.00000 0.00000 0.00000 0.00151 D123 -0.01738 0.00000 -0.00000 0.00000 0.00000 -0.01738 D124 -3.13574 -0.00000 -0.00000 0.00000 0.00000 -3.13574 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000195 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-4.173158D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901109 8.086399 6.690782 2 9 0 -1.728380 11.014360 3.034087 3 9 0 2.309274 9.219905 -0.088423 4 8 0 1.183046 8.321620 4.465840 5 7 0 1.082052 11.276596 4.991509 6 7 0 2.353244 11.065780 5.388115 7 7 0 2.189040 12.999898 4.228868 8 7 0 -0.473193 7.322528 6.508630 9 7 0 3.562729 4.012845 12.045059 10 6 0 2.972976 12.125902 4.907922 11 6 0 1.006407 12.426927 4.299427 12 6 0 0.044154 10.308632 5.234523 13 6 0 0.064054 9.132879 4.228553 14 6 0 -1.251550 8.307424 4.386455 15 6 0 -1.243481 7.077567 3.478025 16 6 0 -1.419500 7.883150 5.814527 17 6 0 -2.169751 7.365997 8.062255 18 6 0 -0.873554 7.026061 7.791410 19 6 0 2.812836 4.525850 11.325713 20 6 0 0.072011 6.389145 8.713279 21 6 0 -0.186686 6.321787 10.085623 22 6 0 0.705757 5.710484 10.944430 23 6 0 1.886725 5.156741 10.440872 24 6 0 2.159005 5.224884 9.072372 25 6 0 1.257237 5.835847 8.221067 26 6 0 0.181213 9.636757 2.802579 27 6 0 1.215655 9.197568 1.983137 28 6 0 1.303613 9.659227 0.682847 29 6 0 0.394465 10.552983 0.148326 30 6 0 -0.638773 11.002614 0.958294 31 6 0 -0.723221 10.538833 2.255398 32 1 0 4.028542 12.277263 5.059712 33 1 0 0.081328 12.794384 3.887166 34 1 0 1.035044 7.887724 5.321199 35 1 0 -2.084284 8.956760 4.115781 36 1 0 -2.728196 7.215912 8.969730 37 1 0 -1.085638 6.764944 10.490669 38 1 0 0.501114 5.664453 12.004126 39 1 0 3.072511 4.797486 8.685179 40 1 0 1.460651 5.884072 7.161699 41 1 0 1.945518 8.504582 2.369652 42 1 0 0.500712 10.889511 -0.871986 43 1 0 -1.373823 11.707922 0.599881 44 1 0 -0.910564 10.826695 5.195683 45 1 0 0.187922 9.910990 6.236567 46 1 0 -0.383909 6.452777 3.711974 47 1 0 -2.151443 6.493559 3.618127 48 1 0 -1.181135 7.376790 2.433299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829044 0.000000 3 F 8.624995 5.410433 0.000000 4 O 4.656825 4.216297 4.776674 0.000000 5 N 5.378704 3.434937 5.616205 3.003067 0.000000 6 N 6.179149 4.712085 5.779416 3.122558 1.348209 7 N 7.490868 4.551487 5.739494 4.791082 2.185592 8 N 2.551755 5.222793 7.406975 2.813237 4.511662 9 N 9.329701 12.578340 13.262956 9.037311 10.424413 10 C 7.348541 5.181653 5.817970 4.227511 2.074585 11 C 6.310899 3.327986 5.588889 4.112474 1.344605 12 C 3.966559 2.912361 5.886412 2.415816 1.439875 13 C 3.993730 2.859989 4.866710 1.402352 2.492778 14 C 2.842502 3.063293 5.791081 2.435931 3.824626 15 C 3.753303 3.991309 5.470944 2.900255 5.032949 16 C 1.733291 4.198896 7.108832 2.963859 4.295416 17 C 1.713126 6.227988 9.483258 5.008858 5.941084 18 C 2.539031 6.266528 8.776965 4.119162 5.452604 19 C 8.173693 11.466231 12.351932 8.007618 9.417554 20 C 3.976256 7.542363 9.512545 4.796832 6.225667 21 C 4.691151 8.609368 10.869228 6.120249 7.218713 22 C 6.062011 9.830038 11.688077 7.001283 8.158460 23 C 6.750513 10.111436 11.293976 6.797987 8.233813 24 C 6.282117 9.224461 9.995146 5.635815 7.378109 25 C 4.969768 7.914269 9.033618 4.504031 6.329493 26 C 5.198311 2.365995 3.613904 2.345142 2.879583 27 C 6.351721 3.615600 2.342618 2.632901 3.659304 28 C 7.499917 4.069115 1.341348 4.014320 4.607552 29 C 7.729720 3.612057 2.345130 4.923593 4.944978 30 C 6.817910 2.344419 3.600645 4.775943 4.393532 31 C 5.516363 1.357508 4.053282 3.665507 3.360001 32 H 8.260980 6.232193 6.229495 4.908833 3.112522 33 H 6.238615 2.677923 5.791887 4.642658 2.127135 34 H 4.172353 4.758492 5.715101 0.970468 3.405195 35 H 2.838197 2.351690 6.086701 3.346848 4.021719 36 H 2.445660 7.117562 10.556620 6.066748 6.843492 37 H 4.413765 8.606466 11.378464 6.623347 7.436036 38 H 6.758148 10.679594 12.733437 8.021927 9.000579 39 H 7.104837 9.676410 9.854766 5.813124 7.719066 40 H 4.908865 7.316211 8.025722 3.645046 5.825150 41 H 6.506676 4.498665 2.585757 2.238044 3.912003 42 H 8.753587 4.499094 2.583109 5.962553 5.904944 43 H 7.248938 2.555797 4.497688 5.740232 5.050125 44 H 3.702272 2.318736 6.393036 3.345337 2.052953 45 H 3.616291 3.891724 6.706954 2.579117 2.052929 46 H 4.228275 4.803662 5.417864 2.552691 5.201488 47 H 3.541235 4.577961 6.408547 3.896055 5.934569 48 H 4.646290 3.727242 4.683920 3.257803 5.184104 6 7 8 9 10 6 N 0.000000 7 N 2.260891 0.000000 8 N 4.822472 6.672131 0.000000 9 N 9.773517 11.989453 7.608857 0.000000 10 C 1.318527 1.356296 6.124602 10.821655 0.000000 11 C 2.202710 1.316014 5.755405 11.718633 2.080451 12 C 2.434904 3.585357 3.287524 9.919713 3.462245 13 C 3.212644 4.412414 2.960533 9.977637 4.228659 14 C 4.648267 5.820807 2.465662 10.013735 5.718331 15 C 5.700063 6.886216 3.136546 10.290104 6.731181 16 C 4.954247 6.458869 1.300605 8.866870 6.173875 17 C 6.426266 8.089175 2.300858 7.743880 7.684670 18 C 5.701525 7.599863 1.376120 6.844969 7.008472 19 C 8.845167 11.070855 6.467123 1.158866 9.948592 20 C 6.175084 8.264007 2.455387 5.378909 7.470390 21 C 7.143059 9.194717 3.725378 4.819617 8.395225 22 C 7.890883 10.021699 4.864661 3.500807 9.096004 23 C 7.788757 10.009770 5.071723 2.586678 8.964524 24 C 6.908513 9.160310 4.230999 3.503761 8.101188 25 C 6.048061 8.254061 2.852551 4.823022 7.313377 26 C 3.666718 4.168499 4.417999 11.335187 4.292115 27 C 4.046999 4.522001 5.181513 11.559948 4.496408 28 C 5.021918 4.951598 6.523569 12.887400 5.169382 29 C 5.617398 5.085146 7.186247 13.940715 5.637069 30 C 5.345977 4.762596 6.661583 13.763206 5.468644 31 C 4.422242 4.293331 5.338269 12.521795 4.818355 32 H 2.093362 2.143891 6.849407 10.831096 1.077112 33 H 3.225294 2.145098 6.092682 12.481458 3.138541 34 H 3.441245 5.353430 2.001054 8.161750 4.678518 35 H 5.075279 5.883965 3.315427 10.918081 6.020534 36 H 7.312351 8.950390 3.339673 7.700196 8.550418 37 H 7.507273 9.423816 4.067262 5.621164 8.739524 38 H 8.739354 10.821852 5.822281 3.478932 9.910426 39 H 7.118952 9.376502 4.866746 3.484935 8.245196 40 H 5.549092 7.730913 2.497080 5.636260 6.806400 41 H 3.979584 4.870713 4.937465 10.789094 4.540092 42 H 6.530835 5.772598 8.255020 14.950403 6.406878 43 H 6.101685 5.247165 7.413241 14.648408 6.134214 44 H 3.278206 3.907056 3.767534 10.646730 4.105196 45 H 2.596542 4.192455 2.685372 8.939575 3.798376 46 H 5.619719 7.053512 2.930140 9.537794 6.699501 47 H 6.658098 7.845078 3.443650 10.479451 7.723117 48 H 5.901815 6.797167 4.136720 11.234158 6.777496 11 12 13 14 15 11 C 0.000000 12 C 2.507491 0.000000 13 C 3.426923 1.547503 0.000000 14 C 4.698536 2.530395 1.561128 0.000000 15 C 5.861088 3.896546 2.548970 1.529007 0.000000 16 C 5.369029 2.891652 2.505608 1.499202 2.477739 17 C 7.061152 4.642903 4.775880 3.903958 4.685759 18 C 6.700564 4.260884 4.244024 3.657662 4.329525 19 C 10.726551 8.843572 8.896640 8.886666 9.195171 20 C 7.537241 5.240697 5.257462 4.914572 5.441721 21 C 8.495662 6.283422 6.501567 6.128393 6.734120 22 C 9.452886 7.360959 7.564891 7.319985 7.836814 23 C 9.557610 7.552689 7.597678 7.512093 7.872039 24 C 8.716588 6.711645 6.566874 6.564431 6.804856 25 C 7.673624 5.513331 5.313593 5.206433 5.503808 26 C 3.272087 2.526767 1.516912 2.515670 3.005900 27 C 3.979666 3.630205 2.524335 3.557442 3.574415 28 C 4.563786 4.767150 3.792833 4.698184 4.578829 29 C 4.595409 5.104099 4.332911 5.070861 5.084120 30 C 3.987287 4.385674 3.832032 4.403616 4.703266 31 C 3.276365 3.084971 2.547519 3.130451 3.707540 32 H 3.119893 4.447630 5.127879 6.640200 7.571843 33 H 1.077384 2.827670 3.677426 4.707299 5.882560 34 H 4.652870 2.617283 1.920184 2.505675 3.040612 35 H 4.650608 2.758513 2.158493 1.090114 2.155238 36 H 7.931814 5.585930 5.826678 4.937438 5.690549 37 H 8.646744 6.439039 6.792864 6.298269 7.021384 38 H 10.263954 8.222210 8.525288 8.251426 8.816740 39 H 9.039467 7.172914 6.907095 7.035353 7.137297 40 H 7.155969 5.029632 4.594407 4.575002 4.722946 41 H 4.471102 3.882945 2.718488 3.785182 3.665321 42 H 5.418754 6.151042 5.412202 6.114638 6.041169 43 H 4.457477 5.044658 4.676067 5.090823 5.453521 44 H 2.653073 1.086915 2.180420 2.667929 4.137288 45 H 3.279081 1.087603 2.157063 2.840144 4.205563 46 H 6.161862 4.167614 2.765948 2.155792 1.088098 47 H 6.755816 4.689154 3.499580 2.165698 1.088618 48 H 5.811339 4.236022 2.803084 2.164684 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.425408 0.000000 18 C 2.222774 1.367128 0.000000 19 C 7.717338 6.598694 5.686108 0.000000 20 C 3.586004 2.530528 1.466151 4.220048 0.000000 21 C 4.711682 3.019427 2.496238 3.709493 1.398137 22 C 5.962642 4.395020 3.763841 2.447144 2.416661 23 C 6.306148 5.195539 4.258303 1.427813 2.792236 24 C 5.521380 4.933846 3.752535 2.448201 2.416609 25 C 4.140991 3.756438 2.478202 3.711443 1.397559 26 C 3.835264 6.192542 5.728586 10.280595 6.745019 27 C 4.832317 7.195228 6.543415 10.566914 7.381733 28 C 6.074861 8.472238 7.887033 11.912175 8.757746 29 C 6.521067 8.908555 8.512566 12.927058 9.528901 30 C 5.824396 8.126201 7.909461 12.702183 9.051470 31 C 4.494982 6.773399 6.558171 11.442477 7.717288 32 H 7.039825 8.458997 7.685561 10.041171 7.979513 33 H 5.485201 7.208752 7.030539 11.452588 8.019885 34 H 2.503634 4.249270 3.238387 7.107526 3.831368 35 H 2.116675 4.255877 4.324779 9.777416 5.690277 36 H 3.480402 1.076056 2.205488 6.594704 2.930950 37 H 4.819559 2.726492 2.720140 4.572629 2.154179 38 H 6.850001 5.056394 4.635802 2.664718 3.396907 39 H 6.159556 5.870826 4.619177 2.667141 3.396641 40 H 3.755856 4.023298 2.673797 4.583905 2.142620 41 H 4.855583 7.116006 6.287181 9.838372 6.944545 42 H 7.578580 9.968309 9.584847 13.950841 10.597849 43 H 6.467109 8.670227 8.595824 13.570326 9.808520 44 H 3.050646 4.666821 4.602607 9.546812 5.747242 45 H 2.621843 3.920299 3.444864 7.860618 4.307079 46 H 2.745749 4.790422 4.148518 8.479460 5.022446 47 H 2.700162 4.528991 4.396914 9.376718 5.560146 48 H 3.427232 5.715122 5.378380 10.156510 6.479504 21 22 23 24 25 21 C 0.000000 22 C 1.381193 0.000000 23 C 2.404696 1.398172 0.000000 24 C 2.780672 2.419160 1.396987 0.000000 25 C 2.407824 2.781466 2.405198 1.382456 0.000000 26 C 8.010437 9.054308 9.017917 7.917486 6.705576 27 C 8.711312 9.629357 9.397441 8.181038 7.086231 28 C 10.088195 11.011361 10.762502 9.527813 8.452522 29 C 10.816220 11.836492 11.716773 10.542335 9.389616 30 C 10.267554 11.381446 11.422419 10.346400 9.112530 31 C 8.909757 10.042620 10.138083 9.111335 7.850446 32 H 8.859775 9.423024 9.178567 8.326624 7.691953 33 H 8.965892 10.018809 10.224682 9.407467 8.281709 34 H 5.161832 6.039000 5.864698 4.735537 3.559326 35 H 6.795806 8.059348 8.379489 7.516662 6.144854 36 H 2.916154 4.237663 5.263263 5.278207 4.283544 37 H 1.081002 2.127647 3.379902 3.861484 3.391663 38 H 2.141450 1.080256 2.149756 3.396617 3.861688 39 H 3.860971 3.396955 2.148863 1.080315 2.142152 40 H 3.384471 3.861224 3.385783 2.138434 1.079798 41 H 8.297414 9.103340 8.738197 7.465149 6.467992 42 H 11.891418 12.903180 12.757995 11.564091 10.430506 43 H 10.972650 12.136870 12.263533 11.238050 9.974278 44 H 6.688027 7.863600 8.214938 7.472032 6.225823 45 H 5.276167 6.330590 6.570007 5.821215 4.657087 46 H 6.378044 7.351652 7.218972 6.058713 4.837962 47 H 6.761530 7.902627 8.040133 7.066703 5.765305 48 H 7.788454 8.875601 8.857856 7.737217 6.466716 26 27 28 29 30 26 C 0.000000 27 C 1.390842 0.000000 28 C 2.398656 1.382613 0.000000 29 C 2.816026 2.424465 1.382411 0.000000 30 C 2.437074 2.783414 2.377693 1.387731 0.000000 31 C 1.389658 2.373259 2.711951 2.385199 1.380110 32 H 5.183519 5.182873 5.782413 6.348336 6.342727 33 H 3.340197 4.224821 4.646596 4.370453 3.508173 34 H 3.183016 3.590400 4.972390 5.854277 5.615972 35 H 2.705434 3.936465 4.874048 4.942957 4.030477 36 H 7.235945 8.263982 9.534028 9.935000 9.104280 37 H 8.304152 9.142850 10.501369 11.113235 10.441442 38 H 10.027462 10.649587 12.032189 12.824550 12.320946 39 H 8.147584 8.229581 9.529052 10.638398 10.582154 40 H 5.892498 6.152787 7.500132 8.492519 8.311996 41 H 2.140565 1.078112 2.142559 3.396469 3.861432 42 H 3.895369 3.394929 2.139102 1.079619 2.158968 43 H 3.399962 3.862728 3.372343 2.159776 1.079916 44 H 2.887019 4.182740 5.160547 5.220521 4.249739 45 H 3.444927 4.433607 5.670269 6.125479 5.453002 46 H 3.359180 3.616817 4.722781 5.487908 5.324352 47 H 3.998262 4.617598 5.529442 5.916087 5.449262 48 H 2.664546 3.043432 3.800996 4.218035 3.951758 31 32 33 34 35 31 C 0.000000 32 H 5.784943 0.000000 33 H 2.897840 4.150034 0.000000 34 H 4.418033 5.319535 5.200129 0.000000 35 H 2.795796 7.020213 4.412426 3.510852 0.000000 36 H 7.755255 9.303710 8.052654 5.284419 5.196730 37 H 9.066051 9.275547 9.017882 5.699240 6.814730 38 H 10.967966 10.217479 10.811900 7.063252 8.930261 39 H 9.418744 8.366903 9.793798 5.001720 8.048074 40 H 7.106890 7.203145 7.770297 2.753762 5.593353 41 H 3.357589 5.080210 4.917363 3.149779 4.415058 42 H 3.376613 7.039637 5.143341 6.903027 5.941006 43 H 2.128565 7.028498 3.755543 6.533559 4.520531 44 H 2.960277 5.149505 2.562785 3.526853 2.457736 45 H 4.132079 4.662038 3.720889 2.376787 3.251340 46 H 4.351161 7.430394 6.361062 2.581106 3.053565 47 H 4.501232 8.586129 6.690146 3.872706 2.513867 48 H 3.199976 7.619279 5.749597 3.675931 2.478453 36 37 38 39 40 36 H 0.000000 37 H 2.283555 0.000000 38 H 4.695000 2.453449 0.000000 39 H 6.291101 4.941749 4.287088 0.000000 40 H 4.752811 4.282705 4.941462 2.469767 0.000000 41 H 8.189341 8.841106 10.147695 7.409355 5.483236 42 H 10.990021 12.191738 13.895880 11.621804 9.513990 43 H 9.595148 11.060912 13.042075 11.528055 9.220029 44 H 5.530368 6.675728 8.660050 8.024514 5.823865 45 H 4.820515 5.442145 7.169093 6.361169 4.323398 46 H 5.807069 6.822065 8.376425 6.278502 3.953028 47 H 5.430847 6.959988 8.834504 7.472709 5.096627 48 H 6.718944 8.081131 9.867258 7.989513 5.618274 41 42 43 44 45 41 H 0.000000 42 H 4.275930 0.000000 43 H 4.940800 2.519934 0.000000 44 H 4.640675 6.229948 4.702400 0.000000 45 H 4.474389 7.182400 6.118843 1.768793 0.000000 46 H 3.382006 6.440486 6.187213 4.648646 4.319698 47 H 4.731596 6.820516 6.074873 4.775410 4.899765 48 H 3.324444 5.108104 4.707149 4.427846 4.770884 46 47 48 46 H 0.000000 47 H 1.770493 0.000000 48 H 1.767591 1.767884 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393425 0.0703513 0.0656441 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.7053786173 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.6655560507 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65150.chk" B after Tr= -0.000007 -0.000014 0.000015 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 3429 3301. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3130 459. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54787844 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 -0.000000490 0.000000598 -0.000000512 2 9 0.000001201 0.000000941 0.000000002 3 9 0.000001520 0.000000635 0.000000187 4 8 -0.000000749 -0.000000305 -0.000000575 5 7 0.000002110 0.000001065 0.000000008 6 7 0.000000509 -0.000000468 0.000001650 7 7 0.000000643 0.000000732 0.000001795 8 7 -0.000000540 0.000000464 -0.000000024 9 7 -0.000001970 -0.000002831 -0.000000224 10 6 0.000000990 -0.000002523 0.000000892 11 6 0.000001107 0.000000669 0.000000541 12 6 0.000000022 -0.000000567 0.000000631 13 6 0.000001486 0.000000653 -0.000000192 14 6 -0.000001488 -0.000000339 -0.000000520 15 6 0.000000716 0.000001139 -0.000000616 16 6 0.000001456 0.000000290 -0.000000969 17 6 -0.000000691 -0.000000057 -0.000000638 18 6 -0.000000901 -0.000000506 -0.000000419 19 6 -0.000001890 -0.000001045 -0.000000798 20 6 -0.000000993 -0.000000780 -0.000000420 21 6 -0.000001465 -0.000000598 -0.000001023 22 6 -0.000000844 -0.000001815 -0.000000078 23 6 -0.000002147 -0.000001538 -0.000000826 24 6 -0.000000786 -0.000001684 -0.000000057 25 6 -0.000001608 -0.000000516 -0.000000382 26 6 0.000000344 0.000000839 0.000000593 27 6 0.000000738 0.000001007 -0.000000281 28 6 0.000000768 0.000000542 0.000001539 29 6 0.000000850 0.000001445 0.000000448 30 6 0.000001463 0.000001352 -0.000000169 31 6 0.000000987 0.000000502 0.000001020 32 1 0.000000865 -0.000000715 0.000001378 33 1 0.000001133 0.000000134 0.000001060 34 1 -0.000000148 0.000000243 0.000000257 35 1 0.000000488 0.000000838 -0.000000174 36 1 -0.000000788 0.000000030 -0.000000752 37 1 -0.000001160 -0.000000818 -0.000000690 38 1 -0.000001691 -0.000001488 -0.000000792 39 1 -0.000001629 -0.000001344 -0.000000397 40 1 -0.000000970 -0.000000619 -0.000000447 41 1 0.000000568 0.000000118 0.000000008 42 1 0.000001465 0.000001417 0.000000542 43 1 0.000001586 0.000001484 0.000000426 44 1 0.000000704 0.000000396 0.000000381 45 1 0.000000109 0.000000232 0.000000421 46 1 -0.000000460 0.000000506 -0.000000550 47 1 -0.000000457 0.000001034 -0.000000904 48 1 0.000000038 0.000001251 -0.000000354 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002831 RMS 0.000000977 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001386 RMS 0.000000266 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= -4.16D-10 DEPred=-4.17D-10 R= 9.96D-01 Trust test= 9.96D-01 RLast= 1.77D-04 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 -1 0 0 Eigenvalues --- 0.00173 0.00235 0.00320 0.00541 0.00767 Eigenvalues --- 0.01077 0.01172 0.01359 0.01690 0.01724 Eigenvalues --- 0.01844 0.01883 0.01954 0.02109 0.02122 Eigenvalues --- 0.02183 0.02191 0.02218 0.02227 0.02229 Eigenvalues --- 0.02245 0.02256 0.02261 0.02265 0.02282 Eigenvalues --- 0.02300 0.02312 0.02315 0.02327 0.02387 Eigenvalues --- 0.02390 0.02542 0.02584 0.03721 0.04577 Eigenvalues --- 0.04794 0.04996 0.05365 0.05496 0.05605 Eigenvalues --- 0.05708 0.05971 0.06459 0.06720 0.07272 Eigenvalues --- 0.07492 0.08145 0.08367 0.09581 0.12788 Eigenvalues --- 0.15589 0.15684 0.15724 0.15928 0.15996 Eigenvalues --- 0.15999 0.16000 0.16001 0.16006 0.16009 Eigenvalues --- 0.16014 0.16033 0.16217 0.16497 0.17134 Eigenvalues --- 0.19076 0.19730 0.21223 0.22040 0.22324 Eigenvalues --- 0.22691 0.22949 0.23221 0.23692 0.23993 Eigenvalues --- 0.24564 0.24689 0.24757 0.24993 0.25010 Eigenvalues --- 0.25070 0.25698 0.25894 0.26004 0.26826 Eigenvalues --- 0.29460 0.29736 0.30850 0.31005 0.31817 Eigenvalues --- 0.33522 0.34535 0.34577 0.34988 0.35027 Eigenvalues --- 0.35099 0.35172 0.35403 0.35843 0.35950 Eigenvalues --- 0.35994 0.35996 0.36013 0.36039 0.36175 Eigenvalues --- 0.36432 0.36477 0.36557 0.36984 0.38213 Eigenvalues --- 0.39493 0.40182 0.41408 0.42237 0.42905 Eigenvalues --- 0.43473 0.44158 0.46110 0.46319 0.47073 Eigenvalues --- 0.47244 0.47488 0.47906 0.47948 0.48332 Eigenvalues --- 0.48857 0.50165 0.50559 0.52249 0.52822 Eigenvalues --- 0.53038 0.53641 0.54548 0.56257 0.60409 Eigenvalues --- 0.64514 0.68142 1.28822 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-7.02207230D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.73260469D-03 Quartic linear search produced a step of -0.07427. Iteration 1 RMS(Cart)= 0.00002315 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27545 0.00000 0.00000 0.00000 0.00000 3.27545 R2 3.23734 -0.00000 -0.00000 -0.00000 -0.00000 3.23734 R3 2.56532 -0.00000 -0.00000 -0.00000 -0.00000 2.56532 R4 2.53478 0.00000 0.00000 0.00000 0.00000 2.53478 R5 2.65006 -0.00000 0.00000 -0.00000 -0.00000 2.65006 R6 1.83392 0.00000 -0.00000 -0.00000 -0.00000 1.83392 R7 2.54775 -0.00000 0.00000 -0.00000 -0.00000 2.54775 R8 2.54093 -0.00000 -0.00000 0.00000 0.00000 2.54093 R9 2.72097 0.00000 0.00000 0.00000 0.00000 2.72097 R10 2.49165 -0.00000 -0.00000 -0.00000 -0.00000 2.49165 R11 2.56303 0.00000 -0.00000 0.00000 0.00000 2.56303 R12 2.48691 -0.00000 0.00000 -0.00000 -0.00000 2.48691 R13 2.45779 0.00000 -0.00000 0.00000 0.00000 2.45779 R14 2.60049 0.00000 -0.00000 0.00000 0.00000 2.60049 R15 2.18994 0.00000 -0.00000 0.00000 0.00000 2.18994 R16 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R17 2.03596 -0.00000 0.00000 0.00000 0.00000 2.03596 R18 2.92436 0.00000 -0.00000 0.00000 0.00000 2.92436 R19 2.05397 -0.00000 0.00000 -0.00000 -0.00000 2.05397 R20 2.05527 -0.00000 0.00000 -0.00000 -0.00000 2.05527 R21 2.95010 0.00000 -0.00000 0.00000 0.00000 2.95011 R22 2.86655 -0.00000 -0.00000 -0.00000 -0.00000 2.86655 R23 2.88940 -0.00000 -0.00000 -0.00000 -0.00000 2.88940 R24 2.83308 -0.00000 0.00000 -0.00000 -0.00000 2.83308 R25 2.06002 -0.00000 0.00000 -0.00000 -0.00000 2.06002 R26 2.05621 -0.00000 -0.00000 -0.00000 -0.00000 2.05621 R27 2.05719 0.00000 0.00000 0.00000 0.00000 2.05719 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58350 -0.00000 -0.00000 -0.00000 -0.00000 2.58350 R30 2.03345 -0.00000 0.00000 -0.00000 -0.00000 2.03345 R31 2.77062 -0.00000 -0.00000 0.00000 -0.00000 2.77062 R32 2.69817 -0.00000 0.00000 -0.00000 -0.00000 2.69817 R33 2.64210 -0.00000 -0.00000 -0.00000 -0.00000 2.64210 R34 2.64100 -0.00000 -0.00000 -0.00000 -0.00000 2.64100 R35 2.61008 0.00000 0.00000 0.00000 0.00000 2.61008 R36 2.04280 -0.00000 0.00000 -0.00000 -0.00000 2.04280 R37 2.64216 -0.00000 -0.00000 -0.00000 -0.00000 2.64216 R38 2.04139 -0.00000 0.00000 -0.00000 -0.00000 2.04139 R39 2.63992 -0.00000 0.00000 -0.00000 -0.00000 2.63992 R40 2.61246 0.00000 -0.00000 0.00000 0.00000 2.61246 R41 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R42 2.04052 0.00000 0.00000 0.00000 0.00000 2.04052 R43 2.62831 0.00000 -0.00000 0.00000 0.00000 2.62831 R44 2.62607 -0.00000 -0.00000 -0.00000 -0.00000 2.62607 R45 2.61276 -0.00000 -0.00000 -0.00000 -0.00000 2.61276 R46 2.03734 0.00000 -0.00000 0.00000 0.00000 2.03734 R47 2.61238 0.00000 -0.00000 0.00000 0.00000 2.61238 R48 2.62243 -0.00000 0.00000 -0.00000 -0.00000 2.62243 R49 2.04018 0.00000 -0.00000 0.00000 0.00000 2.04018 R50 2.60803 0.00000 -0.00000 0.00000 0.00000 2.60803 R51 2.04075 -0.00000 0.00000 -0.00000 -0.00000 2.04075 A1 1.56128 0.00000 0.00000 0.00000 0.00000 1.56128 A2 1.86094 -0.00000 0.00000 -0.00000 -0.00000 1.86094 A3 1.91583 0.00000 0.00000 0.00000 0.00000 1.91584 A4 2.12337 -0.00000 -0.00000 -0.00000 -0.00000 2.12337 A5 2.24138 0.00000 -0.00000 0.00000 0.00000 2.24138 A6 1.78269 -0.00000 -0.00000 -0.00000 -0.00000 1.78269 A7 1.78443 -0.00000 0.00000 -0.00000 -0.00000 1.78443 A8 1.95915 0.00000 -0.00000 -0.00000 -0.00000 1.95915 A9 2.01394 0.00000 -0.00000 0.00000 0.00000 2.01394 A10 2.12032 -0.00000 0.00000 0.00000 0.00000 2.12032 A11 2.14890 -0.00000 -0.00000 -0.00000 -0.00000 2.14890 A12 1.92785 -0.00000 -0.00000 -0.00000 -0.00000 1.92785 A13 2.13773 -0.00000 0.00000 -0.00000 -0.00000 2.13772 A14 2.21755 0.00000 -0.00000 0.00000 0.00000 2.21756 A15 1.97336 0.00000 -0.00000 -0.00000 -0.00000 1.97336 A16 1.88252 0.00000 -0.00000 0.00000 0.00000 1.88252 A17 1.88178 -0.00000 -0.00000 -0.00000 -0.00000 1.88178 A18 1.92858 0.00000 -0.00000 0.00000 0.00000 1.92858 A19 1.89593 0.00000 0.00000 0.00000 0.00000 1.89594 A20 1.90001 -0.00000 0.00000 -0.00000 -0.00000 1.90001 A21 1.91750 0.00000 0.00000 0.00000 0.00000 1.91750 A22 1.92778 -0.00000 0.00000 -0.00000 -0.00000 1.92777 A23 1.86460 0.00000 0.00000 0.00000 0.00000 1.86460 A24 1.90196 -0.00000 -0.00000 0.00000 0.00000 1.90196 A25 1.93875 0.00000 -0.00000 -0.00000 -0.00000 1.93875 A26 1.91326 0.00000 -0.00000 0.00000 0.00000 1.91326 A27 1.93988 -0.00000 -0.00000 -0.00000 -0.00000 1.93988 A28 1.91813 -0.00000 0.00000 -0.00000 -0.00000 1.91813 A29 1.87935 0.00000 -0.00000 0.00000 0.00000 1.87935 A30 1.91655 0.00000 -0.00000 0.00001 0.00001 1.91655 A31 1.91307 -0.00000 0.00000 -0.00000 -0.00000 1.91307 A32 1.89601 -0.00000 0.00000 -0.00000 -0.00000 1.89601 A33 1.91589 0.00000 -0.00000 0.00000 0.00000 1.91589 A34 1.92905 -0.00000 0.00000 -0.00000 -0.00000 1.92905 A35 1.92775 -0.00000 0.00000 -0.00000 -0.00000 1.92775 A36 1.89987 -0.00000 -0.00000 0.00000 0.00000 1.89987 A37 1.89542 0.00000 -0.00000 0.00000 0.00000 1.89542 A38 1.89522 0.00000 0.00000 -0.00000 -0.00000 1.89522 A39 1.98525 -0.00000 -0.00000 -0.00000 -0.00000 1.98525 A40 2.14615 -0.00000 0.00000 -0.00001 -0.00001 2.14615 A41 2.15176 0.00000 -0.00000 0.00001 0.00001 2.15177 A42 1.92914 -0.00000 -0.00000 -0.00000 -0.00000 1.92914 A43 2.10859 0.00000 0.00000 0.00000 0.00000 2.10859 A44 2.24521 -0.00000 -0.00000 -0.00000 -0.00000 2.24521 A45 1.98990 0.00000 0.00000 0.00000 0.00000 1.98991 A46 2.08527 0.00000 -0.00000 0.00000 0.00000 2.08527 A47 2.20796 -0.00000 -0.00000 -0.00000 -0.00000 2.20796 A48 2.11620 0.00000 -0.00000 -0.00000 -0.00000 2.11620 A49 2.09149 0.00000 -0.00000 -0.00000 -0.00000 2.09149 A50 2.07549 -0.00000 0.00000 0.00000 0.00000 2.07549 A51 2.10840 0.00000 -0.00000 -0.00000 -0.00000 2.10840 A52 2.09659 -0.00000 -0.00000 -0.00000 -0.00000 2.09659 A53 2.07806 0.00000 0.00000 0.00000 0.00000 2.07806 A54 2.09106 -0.00000 0.00000 -0.00000 -0.00000 2.09106 A55 2.10181 0.00000 0.00000 -0.00000 -0.00000 2.10181 A56 2.09028 0.00000 -0.00000 0.00000 0.00000 2.09028 A57 2.09401 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3.13151 -0.00000 0.00000 -0.00000 -0.00000 3.13151 D119 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D120 -0.00302 0.00000 -0.00000 -0.00000 -0.00000 -0.00302 D121 3.11986 0.00000 -0.00000 -0.00000 -0.00000 3.11986 D122 0.00151 -0.00000 -0.00000 -0.00000 -0.00000 0.00151 D123 -0.01738 0.00000 -0.00000 -0.00000 -0.00000 -0.01739 D124 -3.13574 -0.00000 -0.00000 -0.00000 -0.00000 -3.13574 Item Value Threshold Converged? Maximum Force 0.000001 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=-6.562962D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901111 8.086374 6.690766 2 9 0 -1.728390 11.014351 3.034094 3 9 0 2.309272 9.219945 -0.088432 4 8 0 1.183041 8.321606 4.465821 5 7 0 1.082058 11.276576 4.991516 6 7 0 2.353247 11.065745 5.388122 7 7 0 2.189057 12.999879 4.228899 8 7 0 -0.473188 7.322522 6.508624 9 7 0 3.562727 4.012876 12.045081 10 6 0 2.972987 12.125867 4.907940 11 6 0 1.006420 12.426916 4.299448 12 6 0 0.044154 10.308616 5.234522 13 6 0 0.064051 9.132870 4.228544 14 6 0 -1.251552 8.307412 4.386444 15 6 0 -1.243482 7.077561 3.478005 16 6 0 -1.419497 7.883133 5.814515 17 6 0 -2.169751 7.365982 8.062244 18 6 0 -0.873552 7.026054 7.791403 19 6 0 2.812837 4.525880 11.325731 20 6 0 0.072014 6.389149 8.713279 21 6 0 -0.186675 6.321819 10.085625 22 6 0 0.705768 5.710525 10.944439 23 6 0 1.886727 5.156762 10.440883 24 6 0 2.159000 5.224876 9.072381 25 6 0 1.257232 5.835832 8.221069 26 6 0 0.181208 9.636758 2.802574 27 6 0 1.215651 9.197583 1.983127 28 6 0 1.303607 9.659253 0.682842 29 6 0 0.394453 10.553008 0.148328 30 6 0 -0.638787 11.002627 0.958300 31 6 0 -0.723231 10.538835 2.255400 32 1 0 4.028553 12.277220 5.059734 33 1 0 0.081342 12.794381 3.887192 34 1 0 1.035050 7.887723 5.321188 35 1 0 -2.084288 8.956747 4.115775 36 1 0 -2.728197 7.215895 8.969718 37 1 0 -1.085621 6.764994 10.490667 38 1 0 0.501130 5.664517 12.004137 39 1 0 3.072500 4.797463 8.685190 40 1 0 1.460640 5.884036 7.161700 41 1 0 1.945518 8.504596 2.369634 42 1 0 0.500697 10.889546 -0.871982 43 1 0 -1.373841 11.707934 0.599893 44 1 0 -0.910561 10.826684 5.195683 45 1 0 0.187917 9.910970 6.236565 46 1 0 -0.383915 6.452766 3.711953 47 1 0 -2.151449 6.493557 3.618096 48 1 0 -1.181131 7.376795 2.433282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829034 0.000000 3 F 8.624998 5.410432 0.000000 4 O 4.656824 4.216296 4.776675 0.000000 5 N 5.378705 3.434950 5.616195 3.003065 0.000000 6 N 6.179143 4.712096 5.779407 3.122550 1.348209 7 N 7.490870 4.551513 5.739486 4.791079 2.185591 8 N 2.551755 5.222786 7.406986 2.813238 4.511645 9 N 9.329698 12.578333 13.262988 9.037325 10.424387 10 C 7.348537 5.181671 5.817957 4.227502 2.074583 11 C 6.310903 3.328010 5.588879 4.112474 1.344605 12 C 3.966559 2.912363 5.886408 2.415817 1.439876 13 C 3.993730 2.859988 4.866711 1.402351 2.492777 14 C 2.842499 3.063290 5.791087 2.435928 3.824628 15 C 3.753301 3.991304 5.470954 2.900249 5.032949 16 C 1.733292 4.198890 7.108837 2.963856 4.295411 17 C 1.713126 6.227975 9.483266 5.008861 5.941075 18 C 2.539030 6.266518 8.776976 4.119166 5.452587 19 C 8.173691 11.466222 12.351961 8.007630 9.417525 20 C 3.976255 7.542353 9.512562 4.796840 6.225645 21 C 4.691149 8.609345 10.869237 6.120251 7.218673 22 C 6.062010 9.830017 11.688091 7.001287 8.158419 23 C 6.750511 10.111427 11.294002 6.797999 8.233785 24 C 6.282116 9.224464 9.995181 5.635834 7.378098 25 C 4.969767 7.914273 9.033649 4.504050 6.329486 26 C 5.198309 2.365994 3.613904 2.345141 2.879583 27 C 6.351723 3.615600 2.342618 2.632901 3.659298 28 C 7.499917 4.069114 1.341349 4.014320 4.607547 29 C 7.729716 3.612056 2.345131 4.923593 4.944979 30 C 6.817903 2.344418 3.600646 4.775943 4.393539 31 C 5.516356 1.357507 4.053282 3.665506 3.360008 32 H 8.260974 6.232211 6.229483 4.908824 3.112520 33 H 6.238620 2.677950 5.791878 4.642658 2.127134 34 H 4.172358 4.758488 5.715106 0.970468 3.405175 35 H 2.838191 2.351687 6.086706 3.346846 4.021725 36 H 2.445660 7.117549 10.556627 6.066751 6.843483 37 H 4.413762 8.606431 11.378463 6.623340 7.435984 38 H 6.758147 10.679567 12.733446 8.021928 9.000530 39 H 7.104835 9.676421 9.854811 5.813150 7.719067 40 H 4.908863 7.316226 8.025763 3.645075 5.825161 41 H 6.506681 4.498665 2.585755 2.238047 3.911995 42 H 8.753583 4.499093 2.583111 5.962553 5.904945 43 H 7.248930 2.555797 4.497688 5.740232 5.050134 44 H 3.702277 2.318734 6.393028 3.345338 2.052954 45 H 3.616288 3.891723 6.706955 2.579124 2.052928 46 H 4.228271 4.803662 5.417884 2.552692 5.201490 47 H 3.541237 4.577949 6.408554 3.896053 5.934569 48 H 4.646289 3.727236 4.683925 3.257789 5.184098 6 7 8 9 10 6 N 0.000000 7 N 2.260892 0.000000 8 N 4.822445 6.672112 0.000000 9 N 9.773480 11.989408 7.608858 0.000000 10 C 1.318526 1.356297 6.124576 10.821608 0.000000 11 C 2.202712 1.316014 5.755392 11.718601 2.080451 12 C 2.434902 3.585357 3.287512 9.919698 3.462242 13 C 3.212638 4.412416 2.960532 9.977641 4.228654 14 C 4.648261 5.820813 2.465666 10.013743 5.718329 15 C 5.700054 6.886219 3.136561 10.290128 6.731175 16 C 4.954233 6.458865 1.300605 8.866871 6.173863 17 C 6.426250 8.089162 2.300859 7.743877 7.684653 18 C 5.701499 7.599842 1.376120 6.844968 7.008446 19 C 8.845127 11.070809 6.467124 1.158867 9.948542 20 C 6.175050 8.263976 2.455389 5.378909 7.470354 21 C 7.143008 9.194663 3.725376 4.819617 8.395168 22 C 7.890832 10.021642 4.864660 3.500806 9.095945 23 C 7.788718 10.009728 5.071723 2.586678 8.964477 24 C 6.908491 9.160289 4.231003 3.503761 8.101161 25 C 6.048043 8.254047 2.852555 4.823022 7.313356 26 C 3.666717 4.168506 4.418001 11.335196 4.292116 27 C 4.046992 4.521998 5.181521 11.559969 4.496399 28 C 5.021914 4.951598 6.523577 12.887424 5.169378 29 C 5.617403 5.085159 7.186251 13.940733 5.637076 30 C 5.345986 4.762618 6.661583 13.763214 5.468659 31 C 4.422250 4.293350 5.338267 12.521798 4.818367 32 H 2.093361 2.143892 6.849378 10.831041 1.077111 33 H 3.225295 2.145100 6.092672 12.481428 3.138543 34 H 3.441213 5.353408 2.001059 8.161760 4.678487 35 H 5.075278 5.883977 3.315428 10.918083 6.020538 36 H 7.312335 8.950376 3.339673 7.700189 8.550401 37 H 7.507212 9.423749 4.067257 5.621165 8.739456 38 H 8.739294 10.821782 5.822279 3.478932 9.910354 39 H 7.118942 9.376494 4.866751 3.484935 8.245182 40 H 5.549093 7.730921 2.497086 5.636260 6.806399 41 H 3.979573 4.870704 4.937477 10.789124 4.540076 42 H 6.530841 5.772612 8.255026 14.950423 6.406887 43 H 6.101698 5.247194 7.413239 14.648411 6.134236 44 H 3.278205 3.907056 3.767527 10.646715 4.105195 45 H 2.596539 4.192451 2.685356 8.939559 3.798372 46 H 5.619713 7.053518 2.930156 9.537823 6.699497 47 H 6.658091 7.845081 3.443674 10.479487 7.723112 48 H 5.901801 6.797167 4.136730 11.234181 6.777485 11 12 13 14 15 11 C 0.000000 12 C 2.507492 0.000000 13 C 3.426927 1.547503 0.000000 14 C 4.698545 2.530397 1.561129 0.000000 15 C 5.861094 3.896546 2.548969 1.529006 0.000000 16 C 5.369028 2.891649 2.505606 1.499201 2.477743 17 C 7.061143 4.642896 4.775879 3.903957 4.685767 18 C 6.700549 4.260873 4.244023 3.657664 4.329539 19 C 10.726517 8.843555 8.896642 8.886673 9.195195 20 C 7.537218 5.240682 5.257463 4.914576 5.441740 21 C 8.495618 6.283393 6.501559 6.128393 6.734139 22 C 9.452841 7.360932 7.564885 7.319987 7.836836 23 C 9.557579 7.552673 7.597680 7.512099 7.872062 24 C 8.716576 6.711642 6.566885 6.564442 6.804879 25 C 7.673618 5.513331 5.313605 5.206444 5.503828 26 C 3.272092 2.526766 1.516912 2.515672 3.005901 27 C 3.979662 3.630202 2.524335 3.557447 3.574422 28 C 4.563783 4.767146 3.792833 4.698189 4.578835 29 C 4.595414 5.104097 4.332911 5.070864 5.084123 30 C 3.987301 4.385673 3.832032 4.403616 4.703266 31 C 3.276381 3.084971 2.547518 3.130450 3.707538 32 H 3.119893 4.447627 5.127874 6.640196 7.571834 33 H 1.077384 2.827669 3.677430 4.707309 5.882570 34 H 4.652854 2.617272 1.920183 2.505681 3.040624 35 H 4.650622 2.758515 2.158494 1.090113 2.155237 36 H 7.931805 5.585924 5.826678 4.937438 5.690556 37 H 8.646687 6.438999 6.792847 6.298264 7.021400 38 H 10.263897 8.222175 8.525277 8.251426 8.816762 39 H 9.039467 7.172921 6.907113 7.035366 7.137319 40 H 7.155981 5.029647 4.594429 4.575017 4.722964 41 H 4.471094 3.882944 2.718491 3.785190 3.665329 42 H 5.418759 6.151040 5.412202 6.114641 6.041172 43 H 4.457497 5.044659 4.676066 5.090822 5.453519 44 H 2.653074 1.086915 2.180421 2.667934 4.137291 45 H 3.279079 1.087603 2.157065 2.840144 4.205563 46 H 6.161871 4.167618 2.765953 2.155793 1.088098 47 H 6.755821 4.689155 3.499580 2.165696 1.088619 48 H 5.811340 4.236017 2.803077 2.164682 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.425409 0.000000 18 C 2.222774 1.367128 0.000000 19 C 7.717338 6.598691 5.686107 0.000000 20 C 3.586004 2.530526 1.466151 4.220047 0.000000 21 C 4.711680 3.019427 2.496237 3.709493 1.398137 22 C 5.962641 4.395020 3.763841 2.447143 2.416661 23 C 6.306148 5.195536 4.258302 1.427812 2.792235 24 C 5.521383 4.933843 3.752535 2.448201 2.416609 25 C 4.140993 3.756435 2.478202 3.711443 1.397559 26 C 3.835264 6.192541 5.728587 10.280602 6.745022 27 C 4.832321 7.195233 6.543423 10.566933 7.381745 28 C 6.074864 8.472242 7.887040 11.912195 8.757758 29 C 6.521068 8.908554 8.512569 12.927072 9.528907 30 C 5.824395 8.126195 7.909459 12.702188 9.051470 31 C 4.494979 6.773392 6.558166 11.442478 7.717286 32 H 7.039811 8.458977 7.685531 10.041114 7.979472 33 H 5.485203 7.208744 7.030525 11.452556 8.019863 34 H 2.503637 4.249277 3.238394 7.107535 3.831376 35 H 2.116674 4.255872 4.324777 9.777417 5.690276 36 H 3.480403 1.076056 2.205487 6.594698 2.930947 37 H 4.819554 2.726493 2.720138 4.572629 2.154179 38 H 6.849999 5.056394 4.635802 2.664717 3.396907 39 H 6.159559 5.870822 4.619177 2.667141 3.396641 40 H 3.755860 4.023293 2.673796 4.583905 2.142620 41 H 4.855590 7.116017 6.287195 9.838399 6.944564 42 H 7.578581 9.968308 9.584850 13.950858 10.597856 43 H 6.467106 8.670219 8.595819 13.570327 9.808516 44 H 3.050649 4.666817 4.602599 9.546796 5.747230 45 H 2.621837 3.920289 3.444848 7.860598 4.307060 46 H 2.745751 4.790428 4.148531 8.479489 5.022467 47 H 2.700172 4.529007 4.396937 9.376754 5.560177 48 H 3.427234 5.715128 5.378390 10.156532 6.479519 21 22 23 24 25 21 C 0.000000 22 C 1.381194 0.000000 23 C 2.404696 1.398172 0.000000 24 C 2.780673 2.419161 1.396987 0.000000 25 C 2.407825 2.781466 2.405197 1.382456 0.000000 26 C 8.010430 9.054305 9.017923 7.917503 6.705592 27 C 8.711315 9.629365 9.397459 8.181066 7.086256 28 C 10.088198 11.011368 10.762520 9.527842 8.452549 29 C 10.816216 11.836493 11.716785 10.542359 9.389637 30 C 10.267542 11.381438 11.422423 10.346416 9.112545 31 C 8.909743 10.042609 10.138082 9.111346 7.850457 32 H 8.859714 9.422958 9.178514 8.326591 7.691927 33 H 8.965850 10.018765 10.224652 9.407457 8.281704 34 H 5.161834 6.039004 5.864706 4.735553 3.559344 35 H 6.795799 8.059343 8.379489 7.516668 6.144860 36 H 2.916154 4.237661 5.263257 5.278200 4.283537 37 H 1.081002 2.127648 3.379902 3.861485 3.391662 38 H 2.141451 1.080256 2.149756 3.396617 3.861688 39 H 3.860972 3.396956 2.148863 1.080315 2.142152 40 H 3.384470 3.861224 3.385783 2.138435 1.079798 41 H 8.297426 9.103356 8.738222 7.465183 6.468024 42 H 11.891415 12.903182 12.758009 11.564117 10.430529 43 H 10.972634 12.136857 12.263533 11.238063 9.974290 44 H 6.688000 7.863573 8.214923 7.472031 6.225824 45 H 5.276133 6.330559 6.569988 5.821210 4.657085 46 H 6.378067 7.351678 7.218999 6.058739 4.837985 47 H 6.761564 7.902665 8.040168 7.066735 5.765333 48 H 7.788470 8.875620 8.857876 7.737239 6.466735 26 27 28 29 30 26 C 0.000000 27 C 1.390842 0.000000 28 C 2.398656 1.382612 0.000000 29 C 2.816027 2.424465 1.382412 0.000000 30 C 2.437074 2.783414 2.377693 1.387731 0.000000 31 C 1.389658 2.373258 2.711951 2.385199 1.380110 32 H 5.183520 5.182865 5.782410 6.348346 6.342744 33 H 3.340203 4.224817 4.646592 4.370458 3.508187 34 H 3.183016 3.590405 4.972394 5.854280 5.615973 35 H 2.705436 3.936469 4.874051 4.942959 4.030477 36 H 7.235944 8.263987 9.534032 9.934998 9.104273 37 H 8.304135 9.142843 10.501361 11.113219 10.441418 38 H 10.027453 10.649589 12.032190 12.824544 12.320931 39 H 8.147609 8.229617 9.529090 10.638432 10.582180 40 H 5.892525 6.152823 7.500168 8.492551 8.312023 41 H 2.140566 1.078112 2.142558 3.396468 3.861432 42 H 3.895370 3.394929 2.139103 1.079619 2.158967 43 H 3.399962 3.862728 3.372343 2.159775 1.079916 44 H 2.887015 4.182735 5.160540 5.220513 4.249733 45 H 3.444929 4.433610 5.670270 6.125480 5.453003 46 H 3.359188 3.616833 4.722797 5.487920 5.324359 47 H 3.998259 4.617602 5.529445 5.916084 5.449254 48 H 2.664541 3.043431 3.800997 4.218034 3.951755 31 32 33 34 35 31 C 0.000000 32 H 5.784956 0.000000 33 H 2.897857 4.150035 0.000000 34 H 4.418031 5.319502 5.200116 0.000000 35 H 2.795795 7.020215 4.412441 3.510855 0.000000 36 H 7.755248 9.303691 8.052645 5.284426 5.196725 37 H 9.066025 9.275475 9.017826 5.699235 6.814717 38 H 10.967948 10.217401 10.811844 7.063251 8.930253 39 H 9.418764 8.366883 9.793800 5.001741 8.048084 40 H 7.106913 7.203140 7.770311 2.753792 5.593364 41 H 3.357589 5.080193 4.917357 3.149787 4.415064 42 H 3.376613 7.039649 5.143345 6.903030 5.941008 43 H 2.128565 7.028522 3.755564 6.533559 4.520530 44 H 2.960272 5.149504 2.562783 3.526847 2.457742 45 H 4.132079 4.662033 3.720884 2.376779 3.251339 46 H 4.351166 7.430387 6.361074 2.581124 3.053566 47 H 4.501224 8.586122 6.690153 3.872725 2.513862 48 H 3.199970 7.619266 5.749603 3.675936 2.478452 36 37 38 39 40 36 H 0.000000 37 H 2.283562 0.000000 38 H 4.695000 2.453451 0.000000 39 H 6.291093 4.941750 4.287089 0.000000 40 H 4.752803 4.282704 4.941462 2.469768 0.000000 41 H 8.189351 8.841108 10.147707 7.409397 5.483277 42 H 10.990019 12.191723 13.895875 11.621840 9.514024 43 H 9.595137 11.060883 13.042054 11.528078 9.220052 44 H 5.530365 6.675689 8.660016 8.024521 5.823880 45 H 4.820506 5.442099 7.169055 6.361174 4.323412 46 H 5.807074 6.822084 8.376452 6.278528 3.953048 47 H 5.430862 6.960021 8.834543 7.472738 5.096648 48 H 6.718950 8.081143 9.867277 7.989535 5.618293 41 42 43 44 45 41 H 0.000000 42 H 4.275929 0.000000 43 H 4.940800 2.519933 0.000000 44 H 4.640672 6.229940 4.702395 0.000000 45 H 4.474394 7.182401 6.118843 1.768791 0.000000 46 H 3.382024 6.440498 6.187218 4.648652 4.319703 47 H 4.731604 6.820512 6.074862 4.775413 4.899767 48 H 3.324443 5.108104 4.707145 4.427843 4.770880 46 47 48 46 H 0.000000 47 H 1.770494 0.000000 48 H 1.767592 1.767883 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393429 0.0703514 0.0656441 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.7055750054 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.6657524446 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65150.chk" B after Tr= 0.000040 -0.000001 -0.000003 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= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2814 1486. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2372 621. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54787844 A.U. after 4 cycles NFock= 4 Conv=0.29D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000485 0.000000556 -0.000000566 2 9 0.000000973 0.000001115 0.000000221 3 9 0.000001191 0.000000692 0.000000327 4 8 -0.000000093 -0.000000293 -0.000000171 5 7 0.000000894 0.000000041 0.000000411 6 7 0.000000347 -0.000000229 0.000000924 7 7 0.000001472 0.000000048 0.000001351 8 7 -0.000000828 0.000000146 -0.000000434 9 7 -0.000002259 -0.000002260 -0.000000578 10 6 0.000001185 -0.000000831 0.000001058 11 6 0.000001184 0.000000059 0.000001391 12 6 0.000000312 -0.000000331 0.000000416 13 6 0.000000555 0.000000528 -0.000000007 14 6 -0.000000311 0.000000295 -0.000000366 15 6 0.000000129 0.000000979 -0.000000433 16 6 0.000000803 0.000000171 -0.000000428 17 6 -0.000000853 -0.000000067 -0.000000740 18 6 -0.000000629 -0.000000092 -0.000000529 19 6 -0.000001484 -0.000002009 -0.000000351 20 6 -0.000000884 -0.000000766 -0.000000494 21 6 -0.000001284 -0.000000875 -0.000000732 22 6 -0.000001344 -0.000001475 -0.000000579 23 6 -0.000001880 -0.000001414 -0.000000609 24 6 -0.000001243 -0.000001327 -0.000000306 25 6 -0.000001355 -0.000000692 -0.000000461 26 6 0.000000477 0.000000713 0.000000467 27 6 0.000000790 0.000000605 0.000000167 28 6 0.000000746 0.000000886 0.000000821 29 6 0.000001297 0.000001240 0.000000359 30 6 0.000001406 0.000001217 0.000000219 31 6 0.000001012 0.000000864 0.000000468 32 1 0.000000981 -0.000000718 0.000001350 33 1 0.000001252 0.000000358 0.000000899 34 1 -0.000000027 0.000000031 0.000000065 35 1 0.000000283 0.000000945 -0.000000192 36 1 -0.000000839 -0.000000009 -0.000000756 37 1 -0.000001220 -0.000000794 -0.000000623 38 1 -0.000001680 -0.000001533 -0.000000647 39 1 -0.000001430 -0.000001384 -0.000000404 40 1 -0.000000911 -0.000000622 -0.000000437 41 1 0.000000525 0.000000254 0.000000185 42 1 0.000001504 0.000001374 0.000000617 43 1 0.000001523 0.000001509 0.000000473 44 1 0.000000516 0.000000456 0.000000231 45 1 0.000000201 -0.000000010 0.000000344 46 1 -0.000000342 0.000000572 -0.000000584 47 1 -0.000000332 0.000000970 -0.000000886 48 1 0.000000158 0.000001109 -0.000000453 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002260 RMS 0.000000876 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000508 RMS 0.000000097 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 20 DE= -7.23D-11 DEPred=-6.56D-11 R= 1.10D+00 Trust test= 1.10D+00 RLast= 8.54D-05 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 -1 0 0 Eigenvalues --- 0.00164 0.00206 0.00332 0.00525 0.00750 Eigenvalues --- 0.00999 0.01134 0.01340 0.01692 0.01717 Eigenvalues --- 0.01844 0.01880 0.01942 0.02109 0.02123 Eigenvalues --- 0.02183 0.02191 0.02217 0.02228 0.02229 Eigenvalues --- 0.02248 0.02256 0.02261 0.02265 0.02282 Eigenvalues --- 0.02301 0.02309 0.02314 0.02328 0.02393 Eigenvalues --- 0.02403 0.02545 0.02585 0.03734 0.04581 Eigenvalues --- 0.04886 0.04998 0.05362 0.05524 0.05589 Eigenvalues --- 0.05710 0.05961 0.06454 0.06730 0.07288 Eigenvalues --- 0.07583 0.08163 0.08361 0.09555 0.12773 Eigenvalues --- 0.15316 0.15711 0.15744 0.15927 0.15997 Eigenvalues --- 0.15999 0.16000 0.16001 0.16006 0.16010 Eigenvalues --- 0.16018 0.16053 0.16219 0.16536 0.17028 Eigenvalues --- 0.19019 0.19738 0.20934 0.22039 0.22354 Eigenvalues --- 0.22671 0.22952 0.23340 0.23645 0.24135 Eigenvalues --- 0.24475 0.24641 0.24843 0.24993 0.25014 Eigenvalues --- 0.25135 0.25803 0.25947 0.26025 0.26950 Eigenvalues --- 0.29526 0.29759 0.30908 0.31097 0.31850 Eigenvalues --- 0.33515 0.34561 0.34608 0.34996 0.35028 Eigenvalues --- 0.35105 0.35196 0.35402 0.35846 0.35950 Eigenvalues --- 0.35987 0.35995 0.36013 0.36057 0.36176 Eigenvalues --- 0.36434 0.36490 0.36568 0.37028 0.38352 Eigenvalues --- 0.39536 0.40414 0.41644 0.42269 0.42905 Eigenvalues --- 0.43544 0.44170 0.46111 0.46238 0.47004 Eigenvalues --- 0.47252 0.47541 0.47894 0.48080 0.48307 Eigenvalues --- 0.48862 0.50256 0.50939 0.52170 0.52800 Eigenvalues --- 0.53087 0.53649 0.54579 0.56392 0.60523 Eigenvalues --- 0.64832 0.68785 1.29042 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-1.20669884D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.63838780D-03 Quartic linear search produced a step of 0.35685. Iteration 1 RMS(Cart)= 0.00006087 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27545 0.00000 0.00000 0.00000 0.00000 3.27545 R2 3.23734 -0.00000 -0.00000 -0.00000 -0.00000 3.23734 R3 2.56532 0.00000 -0.00000 0.00000 0.00000 2.56532 R4 2.53478 0.00000 0.00000 -0.00000 -0.00000 2.53478 R5 2.65006 -0.00000 -0.00000 -0.00000 -0.00000 2.65006 R6 1.83392 -0.00000 -0.00000 0.00000 0.00000 1.83392 R7 2.54775 -0.00000 -0.00000 -0.00000 -0.00000 2.54774 R8 2.54093 -0.00000 0.00000 0.00000 0.00000 2.54093 R9 2.72097 0.00000 0.00000 0.00000 0.00000 2.72097 R10 2.49165 0.00000 -0.00000 0.00000 -0.00000 2.49165 R11 2.56303 -0.00000 0.00000 -0.00000 0.00000 2.56303 R12 2.48691 0.00000 -0.00000 0.00000 -0.00000 2.48691 R13 2.45779 -0.00000 0.00000 -0.00000 -0.00000 2.45779 R14 2.60049 0.00000 0.00000 0.00000 0.00000 2.60049 R15 2.18994 -0.00000 0.00000 -0.00000 0.00000 2.18994 R16 2.03545 0.00000 -0.00000 -0.00000 -0.00000 2.03545 R17 2.03596 0.00000 0.00000 0.00000 0.00000 2.03596 R18 2.92436 0.00000 0.00000 0.00000 0.00000 2.92436 R19 2.05397 0.00000 -0.00000 -0.00000 -0.00000 2.05397 R20 2.05527 -0.00000 -0.00000 -0.00000 -0.00000 2.05527 R21 2.95011 0.00000 0.00000 -0.00000 -0.00000 2.95011 R22 2.86655 -0.00000 -0.00000 0.00000 -0.00000 2.86655 R23 2.88940 -0.00000 -0.00000 0.00000 0.00000 2.88940 R24 2.83308 -0.00000 -0.00000 -0.00000 -0.00000 2.83308 R25 2.06002 0.00000 -0.00000 0.00000 -0.00000 2.06002 R26 2.05621 -0.00000 -0.00000 0.00000 -0.00000 2.05621 R27 2.05719 0.00000 0.00000 -0.00000 0.00000 2.05719 R28 2.05700 -0.00000 -0.00000 -0.00000 -0.00000 2.05700 R29 2.58350 0.00000 -0.00000 0.00000 0.00000 2.58350 R30 2.03345 -0.00000 -0.00000 -0.00000 -0.00000 2.03345 R31 2.77062 0.00000 -0.00000 0.00000 0.00000 2.77062 R32 2.69817 0.00000 -0.00000 0.00000 -0.00000 2.69817 R33 2.64210 -0.00000 -0.00000 0.00000 0.00000 2.64210 R34 2.64100 -0.00000 -0.00000 0.00000 0.00000 2.64100 R35 2.61008 0.00000 0.00000 -0.00000 -0.00000 2.61008 R36 2.04280 0.00000 -0.00000 -0.00000 -0.00000 2.04280 R37 2.64216 -0.00000 -0.00000 0.00000 0.00000 2.64216 R38 2.04139 -0.00000 -0.00000 -0.00000 -0.00000 2.04139 R39 2.63992 -0.00000 -0.00000 -0.00000 -0.00000 2.63992 R40 2.61246 0.00000 0.00000 0.00000 0.00000 2.61246 R41 2.04150 -0.00000 -0.00000 0.00000 -0.00000 2.04150 R42 2.04052 0.00000 0.00000 -0.00000 -0.00000 2.04052 R43 2.62831 0.00000 0.00000 0.00000 0.00000 2.62831 R44 2.62607 -0.00000 -0.00000 -0.00000 -0.00000 2.62607 R45 2.61276 -0.00000 -0.00000 0.00000 -0.00000 2.61276 R46 2.03734 0.00000 0.00000 0.00000 0.00000 2.03734 R47 2.61238 -0.00000 0.00000 0.00000 0.00000 2.61238 R48 2.62243 -0.00000 -0.00000 -0.00000 -0.00000 2.62243 R49 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60803 0.00000 0.00000 0.00000 0.00000 2.60803 R51 2.04075 -0.00000 -0.00000 -0.00000 -0.00000 2.04074 A1 1.56128 -0.00000 0.00000 -0.00000 -0.00000 1.56128 A2 1.86094 0.00000 -0.00000 -0.00000 -0.00000 1.86094 A3 1.91584 -0.00000 0.00000 -0.00000 -0.00000 1.91584 A4 2.12337 -0.00000 -0.00000 0.00000 -0.00000 2.12337 A5 2.24138 0.00000 0.00000 0.00000 0.00000 2.24138 A6 1.78269 0.00000 -0.00000 0.00000 0.00000 1.78269 A7 1.78443 -0.00000 -0.00000 -0.00000 -0.00000 1.78443 A8 1.95915 0.00000 -0.00000 0.00000 0.00000 1.95915 A9 2.01394 -0.00000 0.00000 -0.00000 0.00000 2.01394 A10 2.12032 0.00000 0.00000 0.00000 0.00000 2.12032 A11 2.14890 -0.00000 -0.00000 -0.00000 -0.00000 2.14890 A12 1.92785 0.00000 -0.00000 0.00000 0.00000 1.92785 A13 2.13772 -0.00000 -0.00000 -0.00000 -0.00000 2.13772 A14 2.21756 0.00000 0.00000 0.00000 0.00000 2.21756 A15 1.97336 0.00000 -0.00000 -0.00000 -0.00000 1.97336 A16 1.88252 -0.00000 0.00000 0.00000 0.00000 1.88252 A17 1.88178 -0.00000 -0.00000 -0.00000 -0.00000 1.88178 A18 1.92858 0.00000 0.00000 0.00000 0.00000 1.92858 A19 1.89594 0.00000 0.00000 -0.00000 0.00000 1.89594 A20 1.90001 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 0.000377 0.000006 NO RMS Displacement 0.000061 0.000004 NO Predicted change in Energy=-2.946810D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901139 8.086322 6.690751 2 9 0 -1.728382 11.014375 3.034105 3 9 0 2.309239 9.219920 -0.088447 4 8 0 1.183025 8.321589 4.465807 5 7 0 1.082091 11.276551 4.991517 6 7 0 2.353274 11.065697 5.388129 7 7 0 2.189126 12.999835 4.228905 8 7 0 -0.473192 7.322539 6.508629 9 7 0 3.562760 4.012955 12.045096 10 6 0 2.973036 12.125807 4.907951 11 6 0 1.006478 12.426894 4.299452 12 6 0 0.044168 10.308611 5.234522 13 6 0 0.064044 9.132866 4.228542 14 6 0 -1.251569 8.307424 4.386448 15 6 0 -1.243522 7.077582 3.477997 16 6 0 -1.419508 7.883135 5.814516 17 6 0 -2.169777 7.365933 8.062228 18 6 0 -0.873564 7.026044 7.791399 19 6 0 2.812862 4.525942 11.325742 20 6 0 0.072009 6.389154 8.713279 21 6 0 -0.186723 6.321743 10.085613 22 6 0 0.705729 5.710466 10.944430 23 6 0 1.886742 5.156803 10.440891 24 6 0 2.159058 5.224998 9.072401 25 6 0 1.257280 5.835935 8.221086 26 6 0 0.181197 9.636757 2.802572 27 6 0 1.215630 9.197570 1.983118 28 6 0 1.303584 9.659240 0.682833 29 6 0 0.394438 10.553006 0.148326 30 6 0 -0.638791 11.002638 0.958304 31 6 0 -0.723233 10.538845 2.255405 32 1 0 4.028605 12.277140 5.059748 33 1 0 0.081407 12.794376 3.887194 34 1 0 1.035043 7.887717 5.321182 35 1 0 -2.084299 8.956771 4.115792 36 1 0 -2.728229 7.215823 8.969694 37 1 0 -1.085713 6.764837 10.490645 38 1 0 0.501056 5.664395 12.004118 39 1 0 3.072599 4.797662 8.685221 40 1 0 1.460722 5.884201 7.161726 41 1 0 1.945490 8.504571 2.369619 42 1 0 0.500679 10.889544 -0.871984 43 1 0 -1.373838 11.707954 0.599903 44 1 0 -0.910537 10.826697 5.195685 45 1 0 0.187924 9.910962 6.236565 46 1 0 -0.383958 6.452776 3.711928 47 1 0 -2.151493 6.493584 3.618095 48 1 0 -1.181184 7.376826 2.433277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829070 0.000000 3 F 8.624998 5.410432 0.000000 4 O 4.656836 4.216297 4.776671 0.000000 5 N 5.378762 3.434961 5.616196 3.003059 0.000000 6 N 6.179187 4.712110 5.779422 3.122546 1.348208 7 N 7.490934 4.551534 5.739487 4.791070 2.185592 8 N 2.551755 5.222783 7.406982 2.813232 4.511623 9 N 9.329701 12.578315 13.262980 9.037316 10.424323 10 C 7.348589 5.181690 5.817972 4.227495 2.074583 11 C 6.310971 3.328028 5.588875 4.112466 1.344605 12 C 3.966612 2.912365 5.886407 2.415818 1.439876 13 C 3.993750 2.859990 4.866710 1.402350 2.492777 14 C 2.842496 3.063293 5.791086 2.435928 3.824630 15 C 3.753271 3.991300 5.470945 2.900251 5.032948 16 C 1.733292 4.198899 7.108834 2.963855 4.295416 17 C 1.713126 6.228000 9.483266 5.008872 5.941115 18 C 2.539030 6.266526 8.776975 4.119169 5.452590 19 C 8.173693 11.466207 12.351954 8.007622 9.417468 20 C 3.976255 7.542353 9.512560 4.796840 6.225627 21 C 4.691149 8.609371 10.869257 6.120278 7.218713 22 C 6.062010 9.830034 11.688108 7.001308 8.158438 23 C 6.750513 10.111416 11.293997 6.797992 8.233738 24 C 6.282119 9.224429 9.995153 5.635798 7.377992 25 C 4.969770 7.914240 9.033621 4.504010 6.329385 26 C 5.198325 2.365994 3.613904 2.345140 2.879586 27 C 6.351730 3.615600 2.342618 2.632898 3.659298 28 C 7.499923 4.069114 1.341348 4.014317 4.607549 29 C 7.729728 3.612056 2.345132 4.923591 4.944986 30 C 6.817922 2.344418 3.600646 4.775941 4.393549 31 C 5.516379 1.357507 4.053282 3.665505 3.360017 32 H 8.261022 6.232231 6.229504 4.908817 3.112519 33 H 6.238693 2.677965 5.791863 4.642648 2.127132 34 H 4.172372 4.758490 5.715105 0.970468 3.405156 35 H 2.838190 2.351692 6.086710 3.346846 4.021729 36 H 2.445659 7.117577 10.556628 6.066764 6.843533 37 H 4.413761 8.606485 11.378502 6.623392 7.436084 38 H 6.758146 10.679598 12.733476 8.021963 9.000582 39 H 7.104839 9.676365 9.854762 5.813088 7.718910 40 H 4.908868 7.316169 8.025709 3.644990 5.824999 41 H 6.506683 4.498666 2.585754 2.238044 3.911992 42 H 8.753593 4.499092 2.583111 5.962551 5.904953 43 H 7.248952 2.555797 4.497688 5.740230 5.050146 44 H 3.702347 2.318732 6.393023 3.345339 2.052955 45 H 3.616339 3.891722 6.706958 2.579131 2.052928 46 H 4.228245 4.803655 5.417863 2.552691 5.201486 47 H 3.541186 4.577949 6.408547 3.896052 5.934570 48 H 4.646259 3.727222 4.683923 3.257797 5.184097 6 7 8 9 10 6 N 0.000000 7 N 2.260892 0.000000 8 N 4.822412 6.672088 0.000000 9 N 9.773394 11.989317 7.608859 0.000000 10 C 1.318526 1.356297 6.124545 10.821506 0.000000 11 C 2.202711 1.316014 5.755374 11.718531 2.080451 12 C 2.434901 3.585358 3.287497 9.919662 3.462242 13 C 3.212640 4.412417 2.960524 9.977626 4.228656 14 C 4.648261 5.820818 2.465668 10.013746 5.718331 15 C 5.700054 6.886220 3.136582 10.290164 6.731175 16 C 4.954230 6.458872 1.300605 8.866872 6.173863 17 C 6.426278 8.089206 2.300859 7.743880 7.684686 18 C 5.701490 7.599843 1.376120 6.844970 7.008438 19 C 8.845048 11.070728 6.467124 1.158867 9.948450 20 C 6.175018 8.263952 2.455389 5.378910 7.470320 21 C 7.143041 9.194705 3.725382 4.819617 8.395203 22 C 7.890841 10.021658 4.864665 3.500806 9.095953 23 C 7.788651 10.009663 5.071724 2.586678 8.964401 24 C 6.908353 9.160155 4.230999 3.503761 8.101011 25 C 6.047914 8.253927 2.852549 4.823023 7.313220 26 C 3.666728 4.168512 4.417996 11.335183 4.292127 27 C 4.047003 4.521999 5.181516 11.559959 4.496409 28 C 5.021930 4.951604 6.523573 12.887413 5.169395 29 C 5.617422 5.085175 7.186248 13.940720 5.637101 30 C 5.346006 4.762640 6.661580 13.763199 5.468685 31 C 4.422265 4.293368 5.338263 12.521782 4.818387 32 H 2.093362 2.143891 6.849344 10.830922 1.077111 33 H 3.225293 2.145101 6.092659 12.481368 3.138543 34 H 3.441187 5.353384 2.001057 8.161749 4.678460 35 H 5.075280 5.883989 3.315426 10.918080 6.020544 36 H 7.312374 8.950433 3.339674 7.700196 8.550447 37 H 7.507310 9.423861 4.067268 5.621163 8.739561 38 H 8.739342 10.821839 5.822285 3.478931 9.910406 39 H 7.118743 9.376295 4.866744 3.484936 8.244962 40 H 5.548892 7.730735 2.497075 5.636260 6.806192 41 H 3.979580 4.870698 4.937472 10.789116 4.540080 42 H 6.530862 5.772630 8.255022 14.950410 6.406914 43 H 6.101719 5.247221 7.413236 14.648395 6.134264 44 H 3.278204 3.907058 3.767521 10.646685 4.105195 45 H 2.596535 4.192451 2.685335 8.939521 3.798369 46 H 5.619709 7.053510 2.930185 9.537872 6.699490 47 H 6.658090 7.845085 3.443697 10.479530 7.723112 48 H 5.901806 6.797169 4.136749 11.234220 6.777491 11 12 13 14 15 11 C 0.000000 12 C 2.507493 0.000000 13 C 3.426928 1.547504 0.000000 14 C 4.698551 2.530398 1.561129 0.000000 15 C 5.861095 3.896547 2.548969 1.529006 0.000000 16 C 5.369039 2.891657 2.505608 1.499201 2.477743 17 C 7.061191 4.642933 4.775893 3.903956 4.685752 18 C 6.700555 4.260880 4.244026 3.657666 4.329546 19 C 10.726455 8.843523 8.896629 8.886676 9.195229 20 C 7.537202 5.240675 5.257460 4.914579 5.441758 21 C 8.495661 6.283431 6.501583 6.128402 6.734145 22 C 9.452861 7.360954 7.564901 7.319995 7.836849 23 C 9.557529 7.552647 7.597669 7.512102 7.872092 24 C 8.716467 6.711572 6.566848 6.564441 6.804923 25 C 7.673517 5.513260 5.313566 5.206441 5.503871 26 C 3.272094 2.526766 1.516911 2.515672 3.005895 27 C 3.979659 3.630202 2.524335 3.557446 3.574415 28 C 4.563783 4.767146 3.792833 4.698188 4.578826 29 C 4.595421 5.104098 4.332912 5.070863 5.084112 30 C 3.987315 4.385675 3.832033 4.403617 4.703256 31 C 3.276394 3.084972 2.547518 3.130451 3.707530 32 H 3.119892 4.447627 5.127876 6.640197 7.571834 33 H 1.077384 2.827668 3.677427 4.707315 5.882569 34 H 4.652835 2.617264 1.920182 2.505689 3.040643 35 H 4.650633 2.758515 2.158495 1.090113 2.155236 36 H 7.931864 5.585968 5.826694 4.937435 5.690537 37 H 8.646793 6.439083 6.792896 6.298278 7.021393 38 H 10.263953 8.222221 8.525307 8.251436 8.816768 39 H 9.039304 7.172815 6.907053 7.035361 7.137375 40 H 7.155822 5.029528 4.594356 4.575008 4.723024 41 H 4.471087 3.882944 2.718490 3.785188 3.665324 42 H 5.418767 6.151041 5.412202 6.114640 6.041161 43 H 4.457516 5.044661 4.676067 5.090823 5.453509 44 H 2.653076 1.086915 2.180421 2.667940 4.137294 45 H 3.279078 1.087603 2.157067 2.840143 4.205566 46 H 6.161866 4.167619 2.765950 2.155793 1.088098 47 H 6.755827 4.689157 3.499579 2.165697 1.088619 48 H 5.811340 4.236016 2.803078 2.164681 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.425409 0.000000 18 C 2.222774 1.367128 0.000000 19 C 7.717339 6.598694 5.686108 0.000000 20 C 3.586004 2.530527 1.466151 4.220047 0.000000 21 C 4.711685 3.019424 2.496239 3.709493 1.398137 22 C 5.962645 4.395018 3.763843 2.447143 2.416661 23 C 6.306149 5.195539 4.258304 1.427812 2.792236 24 C 5.521380 4.933849 3.752536 2.448201 2.416610 25 C 4.140990 3.756441 2.478202 3.711443 1.397559 26 C 3.835265 6.192552 5.728590 10.280590 6.745021 27 C 4.832319 7.195238 6.543423 10.566924 7.381743 28 C 6.074862 8.472247 7.887040 11.912187 8.757757 29 C 6.521068 8.908562 8.512571 12.927062 9.528906 30 C 5.824398 8.126209 7.909463 12.702176 9.051469 31 C 4.494983 6.773408 6.558171 11.442465 7.717285 32 H 7.039808 8.459006 7.685518 10.041006 7.979432 33 H 5.485217 7.208796 7.030536 11.452504 8.019854 34 H 2.503642 4.249289 3.238400 7.107525 3.831377 35 H 2.116674 4.255870 4.324775 9.777414 5.690274 36 H 3.480403 1.076056 2.205488 6.594704 2.930950 37 H 4.819563 2.726485 2.720141 4.572628 2.154180 38 H 6.850004 5.056390 4.635803 2.664717 3.396908 39 H 6.159555 5.870829 4.619178 2.667142 3.396641 40 H 3.755854 4.023302 2.673797 4.583905 2.142620 41 H 4.855586 7.116018 6.287194 9.838393 6.944562 42 H 7.578582 9.968316 9.584852 13.950848 10.597855 43 H 6.467111 8.670235 8.595824 13.570313 9.808516 44 H 3.050666 4.666867 4.602615 9.546770 5.747230 45 H 2.621841 3.920328 3.444854 7.860564 4.307050 46 H 2.745754 4.790419 4.148546 8.479535 5.022496 47 H 2.700170 4.528979 4.396940 9.376794 5.560195 48 H 3.427233 5.715114 5.378397 10.156569 6.479538 21 22 23 24 25 21 C 0.000000 22 C 1.381194 0.000000 23 C 2.404696 1.398172 0.000000 24 C 2.780673 2.419161 1.396987 0.000000 25 C 2.407824 2.781466 2.405197 1.382456 0.000000 26 C 8.010454 9.054321 9.017914 7.917468 6.705557 27 C 8.711338 9.629382 9.397452 8.181034 7.086224 28 C 10.088219 11.011385 10.762513 9.527811 8.452518 29 C 10.816239 11.836510 11.716777 10.542328 9.389607 30 C 10.267566 11.381455 11.422414 10.346383 9.112513 31 C 8.909767 10.042625 10.138073 9.111312 7.850423 32 H 8.859744 9.422961 9.178425 8.326422 7.691777 33 H 8.965895 10.018789 10.224612 9.407363 8.281618 34 H 5.161859 6.039022 5.864699 4.735517 3.559304 35 H 6.795803 8.059345 8.379487 7.516661 6.144853 36 H 2.916146 4.237658 5.263263 5.278211 4.283549 37 H 1.081002 2.127647 3.379901 3.861485 3.391662 38 H 2.141450 1.080256 2.149757 3.396617 3.861688 39 H 3.860971 3.396956 2.148864 1.080315 2.142152 40 H 3.384470 3.861224 3.385782 2.138434 1.079797 41 H 8.297448 9.103373 8.738216 7.465152 6.467992 42 H 11.891437 12.903198 12.758002 11.564086 10.430500 43 H 10.972658 12.136874 12.263523 11.238029 9.974259 44 H 6.688043 7.863600 8.214904 7.471973 6.225769 45 H 5.276175 6.330582 6.569959 5.821133 4.657005 46 H 6.378082 7.351702 7.219041 6.058799 4.838043 47 H 6.761556 7.902669 8.040203 7.066797 5.765393 48 H 7.788479 8.875636 8.857909 7.737283 6.466776 26 27 28 29 30 26 C 0.000000 27 C 1.390843 0.000000 28 C 2.398656 1.382612 0.000000 29 C 2.816027 2.424464 1.382412 0.000000 30 C 2.437075 2.783413 2.377693 1.387730 0.000000 31 C 1.389658 2.373258 2.711951 2.385199 1.380110 32 H 5.183533 5.182879 5.782432 6.348376 6.342774 33 H 3.340197 4.224805 4.646581 4.370453 3.508191 34 H 3.183016 3.590404 4.972393 5.854279 5.615973 35 H 2.705439 3.936473 4.874056 4.942964 4.030483 36 H 7.235957 8.263994 9.534037 9.935008 9.104289 37 H 8.304183 9.142887 10.501404 11.113264 10.441466 38 H 10.027483 10.649619 12.032221 12.824574 12.320962 39 H 8.147552 8.229563 9.529038 10.638379 10.582125 40 H 5.892460 6.152761 7.500111 8.492496 8.311967 41 H 2.140566 1.078112 2.142557 3.396468 3.861432 42 H 3.895370 3.394929 2.139103 1.079619 2.158967 43 H 3.399962 3.862727 3.372343 2.159775 1.079916 44 H 2.887010 4.182730 5.160535 5.220508 4.249729 45 H 3.444930 4.433613 5.670273 6.125482 5.453004 46 H 3.359176 3.616816 4.722777 5.487900 5.324343 47 H 3.998256 4.617597 5.529439 5.916077 5.449249 48 H 2.664536 3.043430 3.800992 4.218022 3.951739 31 32 33 34 35 31 C 0.000000 32 H 5.784978 0.000000 33 H 2.897860 4.150035 0.000000 34 H 4.418032 5.319473 5.200100 0.000000 35 H 2.795800 7.020221 4.412454 3.510860 0.000000 36 H 7.755267 9.303732 8.052709 5.284439 5.196721 37 H 9.066074 9.275580 9.017931 5.699282 6.814727 38 H 10.967979 10.217450 10.811901 7.063281 8.930258 39 H 9.418708 8.366636 9.793657 5.001683 8.048072 40 H 7.106853 7.202917 7.770173 2.753703 5.593352 41 H 3.357589 5.080201 4.917343 3.149785 4.415066 42 H 3.376613 7.039683 5.143340 6.903030 5.941013 43 H 2.128566 7.028555 3.755573 6.533560 4.520535 44 H 2.960268 5.149504 2.562784 3.526845 2.457745 45 H 4.132079 4.662030 3.720883 2.376774 3.251332 46 H 4.351153 7.430380 6.361067 2.581147 3.053565 47 H 4.501220 8.586122 6.690159 3.872741 2.513863 48 H 3.199957 7.619274 5.749596 3.675958 2.478448 36 37 38 39 40 36 H 0.000000 37 H 2.283537 0.000000 38 H 4.694992 2.453449 0.000000 39 H 6.291108 4.941750 4.287089 0.000000 40 H 4.752819 4.282705 4.941461 2.469767 0.000000 41 H 8.189354 8.841150 10.147737 7.409344 5.483213 42 H 10.990027 12.191767 13.895906 11.621788 9.513971 43 H 9.595157 11.060932 13.042085 11.528023 9.219998 44 H 5.530421 6.675777 8.660065 8.024431 5.823784 45 H 4.820552 5.442192 7.169104 6.361061 4.323279 46 H 5.807061 6.822085 8.376468 6.278601 3.953129 47 H 5.430826 6.959987 8.834532 7.472821 5.096741 48 H 6.718930 8.081141 9.867287 7.989591 5.618348 41 42 43 44 45 41 H 0.000000 42 H 4.275929 0.000000 43 H 4.940800 2.519933 0.000000 44 H 4.640669 6.229935 4.702391 0.000000 45 H 4.474399 7.182403 6.118844 1.768791 0.000000 46 H 3.382009 6.440477 6.187202 4.648657 4.319710 47 H 4.731599 6.820504 6.074857 4.775419 4.899768 48 H 3.324447 5.108091 4.707128 4.427840 4.770881 46 47 48 46 H 0.000000 47 H 1.770494 0.000000 48 H 1.767593 1.767883 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393418 0.0703518 0.0656440 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.7052426753 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.6654201361 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65150.chk" B after Tr= -0.000008 -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= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 1.66D-15 for 2874 2738. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 3334 2864. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54787844 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 -0.000000414 0.000000701 -0.000000571 2 9 0.000001066 0.000000997 0.000000250 3 9 0.000001309 0.000000650 0.000000192 4 8 0.000000165 -0.000000457 0.000000199 5 7 0.000000677 0.000000632 0.000000650 6 7 0.000000882 -0.000000367 0.000000924 7 7 0.000001281 0.000000094 0.000001952 8 7 -0.000000938 0.000000352 -0.000000111 9 7 -0.000002326 -0.000002248 -0.000000623 10 6 0.000001282 -0.000000989 0.000000803 11 6 0.000000643 -0.000000606 0.000000830 12 6 0.000000396 -0.000000569 0.000000376 13 6 0.000000180 0.000000982 0.000000050 14 6 0.000000363 0.000000546 -0.000000383 15 6 -0.000000068 0.000000920 -0.000000349 16 6 0.000000302 -0.000000121 -0.000000507 17 6 -0.000000589 -0.000000065 -0.000000795 18 6 -0.000000621 -0.000000472 -0.000000361 19 6 -0.000001494 -0.000002007 -0.000000403 20 6 -0.000000955 -0.000000628 -0.000000509 21 6 -0.000001152 -0.000001011 -0.000000872 22 6 -0.000001245 -0.000001355 -0.000000835 23 6 -0.000001880 -0.000001383 -0.000000580 24 6 -0.000001571 -0.000001246 -0.000000308 25 6 -0.000001181 -0.000000767 -0.000000251 26 6 0.000000742 0.000000605 0.000000070 27 6 0.000000851 0.000000424 0.000000228 28 6 0.000000377 0.000001047 0.000001008 29 6 0.000001600 0.000001119 0.000000199 30 6 0.000001346 0.000001134 0.000000497 31 6 0.000000797 0.000001154 0.000000462 32 1 0.000001053 -0.000000729 0.000001413 33 1 0.000001340 0.000000544 0.000000809 34 1 -0.000000181 0.000000116 -0.000000118 35 1 0.000000245 0.000001073 -0.000000255 36 1 -0.000000796 -0.000000031 -0.000000709 37 1 -0.000001234 -0.000000724 -0.000000588 38 1 -0.000001654 -0.000001520 -0.000000609 39 1 -0.000001445 -0.000001422 -0.000000369 40 1 -0.000000928 -0.000000708 -0.000000438 41 1 0.000000422 0.000000439 0.000000177 42 1 0.000001528 0.000001392 0.000000580 43 1 0.000001463 0.000001547 0.000000487 44 1 0.000000496 0.000000467 0.000000101 45 1 0.000000247 -0.000000056 0.000000302 46 1 -0.000000310 0.000000580 -0.000000635 47 1 -0.000000327 0.000000951 -0.000000857 48 1 0.000000252 0.000001015 -0.000000520 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002326 RMS 0.000000888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000413 RMS 0.000000117 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 21 DE= 2.82D-11 DEPred=-2.95D-11 R=-9.57D-01 Trust test=-9.57D-01 RLast= 1.64D-04 DXMaxT set to 1.26D-01 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 -1 0 ITU= 0 Eigenvalues --- 0.00165 0.00232 0.00321 0.00507 0.00731 Eigenvalues --- 0.00935 0.01128 0.01339 0.01691 0.01724 Eigenvalues --- 0.01843 0.01877 0.01938 0.02109 0.02123 Eigenvalues --- 0.02183 0.02191 0.02217 0.02228 0.02229 Eigenvalues --- 0.02249 0.02256 0.02261 0.02266 0.02282 Eigenvalues --- 0.02302 0.02308 0.02314 0.02328 0.02393 Eigenvalues --- 0.02401 0.02548 0.02588 0.03728 0.04591 Eigenvalues --- 0.04862 0.04999 0.05355 0.05542 0.05585 Eigenvalues --- 0.05712 0.05966 0.06447 0.06722 0.07342 Eigenvalues --- 0.07531 0.08167 0.08305 0.09533 0.12768 Eigenvalues --- 0.15296 0.15715 0.15793 0.15930 0.15997 Eigenvalues --- 0.15999 0.16000 0.16002 0.16006 0.16010 Eigenvalues --- 0.16019 0.16082 0.16219 0.16563 0.17015 Eigenvalues --- 0.19001 0.19762 0.20833 0.22040 0.22354 Eigenvalues --- 0.22704 0.22956 0.23395 0.23651 0.24168 Eigenvalues --- 0.24440 0.24641 0.24838 0.24993 0.25018 Eigenvalues --- 0.25146 0.25816 0.25981 0.26043 0.26926 Eigenvalues --- 0.29506 0.29741 0.30946 0.31223 0.31864 Eigenvalues --- 0.33525 0.34582 0.34614 0.34999 0.35029 Eigenvalues --- 0.35106 0.35200 0.35404 0.35850 0.35951 Eigenvalues --- 0.35986 0.35997 0.36013 0.36058 0.36173 Eigenvalues --- 0.36437 0.36498 0.36581 0.37058 0.38476 Eigenvalues --- 0.39577 0.40405 0.41718 0.42289 0.42908 Eigenvalues --- 0.43629 0.44192 0.46113 0.46303 0.47005 Eigenvalues --- 0.47264 0.47565 0.47881 0.48135 0.48356 Eigenvalues --- 0.48896 0.50267 0.50954 0.52243 0.52838 Eigenvalues --- 0.53143 0.53642 0.54604 0.56550 0.60616 Eigenvalues --- 0.64978 0.69297 1.29230 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-1.45526501D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.65024201D-03 Quartic linear search produced a step of -0.75621. Iteration 1 RMS(Cart)= 0.00006037 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27545 0.00000 -0.00000 0.00000 0.00000 3.27545 R2 3.23734 0.00000 0.00000 -0.00000 0.00000 3.23734 R3 2.56532 -0.00000 -0.00000 -0.00000 -0.00000 2.56532 R4 2.53478 0.00000 0.00000 0.00000 0.00000 2.53478 R5 2.65006 0.00000 0.00000 -0.00000 0.00000 2.65006 R6 1.83392 -0.00000 -0.00000 -0.00000 -0.00000 1.83392 R7 2.54774 0.00000 0.00000 -0.00000 0.00000 2.54774 R8 2.54093 -0.00000 -0.00000 0.00000 -0.00000 2.54093 R9 2.72097 0.00000 -0.00000 0.00000 0.00000 2.72097 R10 2.49165 -0.00000 0.00000 -0.00000 -0.00000 2.49165 R11 2.56303 0.00000 -0.00000 0.00000 -0.00000 2.56303 R12 2.48691 0.00000 0.00000 0.00000 0.00000 2.48691 R13 2.45779 -0.00000 0.00000 -0.00000 0.00000 2.45779 R14 2.60049 -0.00000 -0.00000 -0.00000 -0.00000 2.60049 R15 2.18994 -0.00000 -0.00000 0.00000 -0.00000 2.18994 R16 2.03545 0.00000 0.00000 -0.00000 0.00000 2.03545 R17 2.03596 0.00000 -0.00000 0.00000 0.00000 2.03596 R18 2.92436 -0.00000 -0.00000 0.00000 -0.00000 2.92436 R19 2.05397 0.00000 0.00000 0.00000 0.00000 2.05397 R20 2.05527 -0.00000 0.00000 -0.00000 0.00000 2.05527 R21 2.95011 -0.00000 0.00000 0.00000 0.00000 2.95011 R22 2.86655 -0.00000 0.00000 -0.00000 -0.00000 2.86655 R23 2.88940 -0.00000 -0.00000 -0.00000 -0.00000 2.88940 R24 2.83308 0.00000 0.00000 -0.00000 -0.00000 2.83308 R25 2.06002 0.00000 0.00000 -0.00000 0.00000 2.06002 R26 2.05621 -0.00000 0.00000 -0.00000 -0.00000 2.05621 R27 2.05719 0.00000 -0.00000 0.00000 0.00000 2.05719 R28 2.05700 0.00000 0.00000 -0.00000 0.00000 2.05700 R29 2.58350 -0.00000 -0.00000 -0.00000 -0.00000 2.58350 R30 2.03345 0.00000 0.00000 0.00000 0.00000 2.03345 R31 2.77062 -0.00000 -0.00000 0.00000 -0.00000 2.77062 R32 2.69817 0.00000 0.00000 0.00000 0.00000 2.69817 R33 2.64210 -0.00000 -0.00000 -0.00000 -0.00000 2.64210 R34 2.64100 -0.00000 -0.00000 -0.00000 -0.00000 2.64100 R35 2.61008 -0.00000 0.00000 0.00000 0.00000 2.61008 R36 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 R37 2.64216 -0.00000 -0.00000 -0.00000 -0.00000 2.64216 R38 2.04139 0.00000 0.00000 -0.00000 0.00000 2.04139 R39 2.63992 -0.00000 0.00000 0.00000 0.00000 2.63992 R40 2.61246 -0.00000 -0.00000 0.00000 -0.00000 2.61246 R41 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R42 2.04052 0.00000 0.00000 0.00000 0.00000 2.04052 R43 2.62831 -0.00000 -0.00000 0.00000 -0.00000 2.62831 R44 2.62607 -0.00000 0.00000 -0.00000 0.00000 2.62607 R45 2.61276 -0.00000 0.00000 -0.00000 -0.00000 2.61276 R46 2.03734 -0.00000 -0.00000 0.00000 -0.00000 2.03734 R47 2.61238 -0.00000 -0.00000 0.00000 -0.00000 2.61238 R48 2.62243 0.00000 0.00000 -0.00000 0.00000 2.62243 R49 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60803 -0.00000 -0.00000 0.00000 -0.00000 2.60803 R51 2.04074 0.00000 0.00000 -0.00000 0.00000 2.04074 A1 1.56128 -0.00000 0.00000 -0.00000 -0.00000 1.56128 A2 1.86094 -0.00000 0.00000 0.00000 0.00000 1.86094 A3 1.91584 0.00000 0.00000 -0.00000 0.00000 1.91584 A4 2.12337 0.00000 0.00000 -0.00000 0.00000 2.12337 A5 2.24138 -0.00000 -0.00000 0.00000 -0.00000 2.24138 A6 1.78269 0.00000 -0.00000 0.00000 -0.00000 1.78269 A7 1.78443 0.00000 0.00000 -0.00000 0.00000 1.78443 A8 1.95915 0.00000 -0.00000 -0.00000 -0.00000 1.95914 A9 2.01394 -0.00000 -0.00000 -0.00000 -0.00000 2.01394 A10 2.12032 0.00000 -0.00000 0.00000 0.00000 2.12032 A11 2.14890 0.00000 0.00000 -0.00000 -0.00000 2.14890 A12 1.92785 -0.00000 -0.00000 0.00000 -0.00000 1.92785 A13 2.13772 0.00000 0.00000 -0.00000 0.00000 2.13772 A14 2.21756 -0.00000 -0.00000 0.00000 -0.00000 2.21756 A15 1.97336 0.00000 0.00000 0.00000 0.00000 1.97336 A16 1.88252 -0.00000 -0.00000 -0.00000 -0.00000 1.88252 A17 1.88178 -0.00000 0.00000 0.00000 0.00000 1.88178 A18 1.92858 -0.00000 -0.00000 -0.00000 -0.00000 1.92858 A19 1.89594 -0.00000 -0.00000 0.00000 0.00000 1.89594 A20 1.90001 0.00000 0.00000 -0.00000 0.00000 1.90001 A21 1.91750 0.00000 -0.00000 0.00000 0.00000 1.91750 A22 1.92777 -0.00000 -0.00000 -0.00000 -0.00000 1.92777 A23 1.86460 0.00000 0.00000 0.00000 0.00000 1.86460 A24 1.90197 -0.00000 -0.00000 0.00000 -0.00000 1.90196 A25 1.93875 -0.00000 0.00000 -0.00000 -0.00000 1.93875 A26 1.91326 0.00000 0.00000 0.00000 0.00000 1.91326 A27 1.93988 0.00000 0.00000 -0.00000 0.00000 1.93988 A28 1.91813 0.00000 -0.00000 -0.00000 -0.00000 1.91813 A29 1.87935 -0.00000 -0.00000 0.00000 0.00000 1.87935 A30 1.91655 -0.00000 -0.00000 0.00000 0.00000 1.91655 A31 1.91307 0.00000 0.00000 -0.00000 0.00000 1.91307 A32 1.89601 0.00000 0.00000 -0.00000 0.00000 1.89601 A33 1.91589 0.00000 0.00000 0.00000 0.00000 1.91589 A34 1.92905 0.00000 -0.00000 0.00000 -0.00000 1.92905 A35 1.92775 0.00000 0.00000 -0.00000 0.00000 1.92775 A36 1.89987 -0.00000 -0.00000 0.00000 -0.00000 1.89987 A37 1.89543 -0.00000 -0.00000 0.00000 -0.00000 1.89543 A38 1.89522 -0.00000 0.00000 -0.00000 0.00000 1.89522 A39 1.98525 -0.00000 0.00000 0.00000 0.00000 1.98525 A40 2.14614 -0.00000 0.00000 -0.00000 0.00000 2.14614 A41 2.15178 0.00000 -0.00000 0.00000 -0.00000 2.15177 A42 1.92914 0.00000 -0.00000 -0.00000 -0.00000 1.92914 A43 2.10859 0.00000 0.00000 0.00000 0.00000 2.10859 A44 2.24521 -0.00000 -0.00000 -0.00000 -0.00000 2.24521 A45 1.98991 -0.00000 0.00000 0.00000 0.00000 1.98991 A46 2.08527 0.00000 0.00000 0.00000 0.00000 2.08527 A47 2.20796 0.00000 -0.00000 -0.00000 -0.00000 2.20796 A48 2.11620 -0.00000 -0.00000 -0.00000 -0.00000 2.11620 A49 2.09149 0.00000 -0.00000 -0.00000 -0.00000 2.09149 A50 2.07549 -0.00000 0.00000 0.00000 0.00000 2.07549 A51 2.10841 0.00000 -0.00000 -0.00000 -0.00000 2.10840 A52 2.09659 -0.00000 -0.00000 -0.00000 -0.00000 2.09659 A53 2.07806 -0.00000 0.00000 0.00000 0.00000 2.07806 A54 2.09106 0.00000 -0.00000 -0.00000 -0.00000 2.09106 A55 2.10181 0.00000 0.00000 0.00000 0.00000 2.10181 A56 2.09028 -0.00000 -0.00000 0.00000 -0.00000 2.09028 A57 2.09400 0.00000 0.00000 -0.00000 0.00000 2.09400 A58 2.09695 0.00000 -0.00000 -0.00000 -0.00000 2.09695 A59 2.09223 -0.00000 0.00000 0.00000 0.00000 2.09223 A60 2.09169 0.00000 0.00000 -0.00000 -0.00000 2.09169 A61 2.09049 -0.00000 -0.00000 0.00000 -0.00000 2.09049 A62 2.10100 0.00000 0.00000 0.00000 0.00000 2.10100 A63 2.10747 0.00000 -0.00000 -0.00000 -0.00000 2.10747 A64 2.08015 -0.00000 -0.00000 -0.00000 -0.00000 2.08015 A65 2.09555 -0.00000 0.00000 0.00000 0.00000 2.09555 A66 2.10180 0.00000 0.00000 0.00000 0.00000 2.10181 A67 2.13590 -0.00000 -0.00000 0.00000 -0.00000 2.13590 A68 2.04547 0.00000 0.00000 -0.00000 0.00000 2.04547 A69 2.08975 -0.00000 -0.00000 0.00000 -0.00000 2.08975 A70 2.08893 0.00000 -0.00000 0.00000 0.00000 2.08893 A71 2.10449 0.00000 0.00000 -0.00000 0.00000 2.10449 A72 2.07042 -0.00000 -0.00000 -0.00000 -0.00000 2.07042 A73 2.07429 -0.00000 -0.00000 -0.00000 -0.00000 2.07429 A74 2.13847 0.00000 0.00000 0.00000 0.00000 2.13847 A75 2.06400 -0.00000 -0.00000 -0.00000 -0.00000 2.06400 A76 2.09697 0.00000 -0.00000 0.00000 0.00000 2.09697 A77 2.12219 0.00000 0.00000 -0.00000 0.00000 2.12219 A78 2.07743 0.00000 -0.00000 0.00000 0.00000 2.07743 A79 2.12314 0.00000 0.00000 -0.00000 0.00000 2.12314 A80 2.08261 -0.00000 -0.00000 -0.00000 -0.00000 2.08261 A81 2.07537 -0.00000 -0.00000 0.00000 -0.00000 2.07537 A82 2.05636 0.00000 0.00000 -0.00000 0.00000 2.05636 A83 2.15123 -0.00000 -0.00000 0.00000 -0.00000 2.15123 A84 3.14006 -0.00000 0.00000 -0.00000 -0.00000 3.14006 A85 3.14321 0.00000 0.00000 0.00000 0.00000 3.14321 D1 -0.00010 -0.00000 -0.00000 -0.00000 -0.00000 -0.00011 D2 3.13486 0.00000 0.00001 0.00000 0.00001 3.13487 D3 0.00582 0.00000 0.00000 0.00000 0.00000 0.00582 D4 -3.11403 -0.00000 0.00000 0.00000 0.00001 -3.11402 D5 1.19294 -0.00000 0.00001 -0.00001 0.00001 1.19295 D6 -0.90576 0.00000 0.00002 -0.00001 0.00001 -0.90575 D7 -2.98554 -0.00000 0.00001 -0.00001 0.00001 -2.98554 D8 0.00637 -0.00000 0.00000 -0.00000 0.00000 0.00637 D9 3.07666 -0.00000 -0.00000 -0.00000 -0.00000 3.07665 D10 -0.00848 -0.00000 -0.00000 0.00000 -0.00000 -0.00848 D11 -3.13962 -0.00000 -0.00000 -0.00000 -0.00000 -3.13962 D12 -3.07259 -0.00000 0.00000 -0.00000 0.00000 -3.07259 D13 0.07945 0.00000 0.00000 -0.00000 0.00000 0.07945 D14 -1.38413 0.00000 0.00000 0.00001 0.00002 -1.38412 D15 2.76124 0.00000 0.00001 0.00001 0.00002 2.76126 D16 0.71206 0.00000 0.00000 0.00001 0.00002 0.71207 D17 1.67178 0.00000 -0.00000 0.00001 0.00001 1.67179 D18 -0.46603 0.00000 -0.00000 0.00001 0.00001 -0.46602 D19 -2.51522 0.00000 -0.00000 0.00002 0.00001 -2.51520 D20 -0.00246 0.00000 0.00000 0.00000 0.00000 -0.00246 D21 3.13093 -0.00000 -0.00000 0.00000 -0.00000 3.13093 D22 -0.00238 -0.00000 -0.00000 -0.00000 -0.00000 -0.00238 D23 -3.13562 -0.00000 -0.00000 0.00000 -0.00000 -3.13562 D24 0.00638 0.00000 0.00000 0.00000 0.00000 0.00638 D25 3.13692 0.00000 -0.00000 0.00000 0.00000 3.13693 D26 -0.00567 0.00000 0.00000 -0.00000 0.00000 -0.00567 D27 -3.14061 -0.00000 -0.00001 -0.00000 -0.00001 -3.14062 D28 0.01041 -0.00000 -0.00000 0.00000 -0.00000 0.01041 D29 -3.14120 -0.00000 -0.00000 0.00000 -0.00000 -3.14120 D30 1.22799 0.00000 0.00001 0.00001 0.00001 1.22801 D31 -2.94091 0.00000 0.00001 0.00001 0.00001 -2.94089 D32 -0.83128 0.00000 0.00001 0.00001 0.00001 -0.83127 D33 -2.94328 0.00000 0.00001 0.00000 0.00001 -2.94327 D34 -0.82900 -0.00000 0.00001 0.00000 0.00001 -0.82898 D35 1.28063 -0.00000 0.00001 0.00000 0.00001 1.28064 D36 -0.86008 0.00000 0.00001 0.00000 0.00001 -0.86007 D37 1.25420 -0.00000 0.00001 0.00000 0.00001 1.25421 D38 -2.91936 0.00000 0.00001 0.00000 0.00001 -2.91935 D39 -0.96852 -0.00000 0.00000 0.00000 0.00001 -0.96851 D40 1.15674 0.00000 0.00000 0.00000 0.00001 1.15675 D41 -3.06405 -0.00000 0.00000 0.00000 0.00001 -3.06405 D42 -3.07651 0.00000 0.00001 0.00000 0.00001 -3.07651 D43 -0.95126 0.00000 0.00001 0.00000 0.00001 -0.95125 D44 1.11113 -0.00000 0.00000 0.00000 0.00001 1.11114 D45 1.08151 0.00000 0.00001 0.00000 0.00001 1.08152 D46 -3.07642 0.00000 0.00000 0.00000 0.00001 -3.07641 D47 -1.01403 0.00000 0.00000 0.00000 0.00001 -1.01402 D48 0.07374 -0.00000 -0.00000 -0.00000 -0.00000 0.07374 D49 -3.07216 -0.00000 0.00000 -0.00000 -0.00000 -3.07216 D50 2.16481 0.00000 -0.00000 -0.00000 -0.00000 2.16481 D51 -0.98109 0.00000 0.00000 -0.00000 0.00000 -0.98109 D52 -2.01542 -0.00000 -0.00000 -0.00000 -0.00000 -2.01543 D53 1.12187 -0.00000 0.00000 -0.00000 -0.00000 1.12187 D54 1.01589 0.00000 0.00000 0.00001 0.00001 1.01590 D55 3.11178 0.00000 0.00000 0.00001 0.00001 3.11179 D56 -1.07366 0.00000 0.00000 0.00001 0.00001 -1.07365 D57 -1.11028 -0.00000 0.00001 0.00001 0.00001 -1.11027 D58 0.98560 -0.00000 0.00000 0.00001 0.00001 0.98562 D59 3.08335 0.00000 0.00001 0.00001 0.00001 3.08336 D60 3.09131 -0.00000 0.00000 0.00001 0.00001 3.09133 D61 -1.09598 0.00000 0.00000 0.00001 0.00001 -1.09597 D62 1.00176 0.00000 0.00000 0.00001 0.00001 1.00177 D63 2.29776 -0.00000 -0.00004 -0.00000 -0.00004 2.29772 D64 -0.85109 -0.00000 -0.00003 0.00000 -0.00003 -0.85112 D65 -1.84631 -0.00000 -0.00004 -0.00000 -0.00004 -1.84636 D66 1.28802 0.00000 -0.00003 -0.00000 -0.00003 1.28799 D67 0.24570 -0.00000 -0.00004 -0.00000 -0.00004 0.24566 D68 -2.90316 0.00000 -0.00003 -0.00000 -0.00003 -2.90318 D69 -0.01030 0.00000 0.00000 -0.00000 -0.00000 -0.01030 D70 -3.14104 -0.00000 0.00000 -0.00000 0.00000 -3.14104 D71 3.10739 0.00000 -0.00000 -0.00000 -0.00001 3.10738 D72 -0.02335 -0.00000 -0.00000 -0.00000 -0.00001 -0.02336 D73 2.90731 -0.00000 -0.00004 -0.00003 -0.00007 2.90724 D74 -0.23429 -0.00000 -0.00004 -0.00002 -0.00007 -0.23435 D75 -0.24567 -0.00000 -0.00004 -0.00003 -0.00007 -0.24574 D76 2.89592 -0.00000 -0.00004 -0.00003 -0.00007 2.89585 D77 3.13284 0.00000 -0.00000 -0.00000 -0.00000 3.13284 D78 -0.02646 -0.00000 -0.00000 -0.00000 -0.00001 -0.02647 D79 -0.00875 0.00000 -0.00000 -0.00000 -0.00000 -0.00875 D80 3.11514 -0.00000 -0.00000 -0.00000 -0.00001 3.11513 D81 -3.13592 0.00000 0.00000 0.00000 0.00000 -3.13592 D82 -0.00167 -0.00000 0.00000 0.00000 0.00000 -0.00167 D83 0.00567 0.00000 0.00000 0.00000 0.00000 0.00567 D84 3.13991 -0.00000 0.00000 0.00000 0.00000 3.13991 D85 0.00562 -0.00000 -0.00000 0.00000 0.00000 0.00562 D86 3.13846 -0.00000 -0.00000 -0.00000 -0.00000 3.13846 D87 -3.11845 -0.00000 0.00000 0.00000 0.00001 -3.11845 D88 0.01439 0.00000 0.00000 0.00000 0.00000 0.01439 D89 3.13984 0.00000 0.00000 -0.00000 0.00000 3.13984 D90 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D91 0.00693 0.00000 0.00000 0.00000 0.00000 0.00694 D92 -3.13223 -0.00000 0.00000 0.00000 0.00000 -3.13223 D93 3.14032 0.00000 -0.00000 0.00000 -0.00000 3.14032 D94 0.00122 0.00000 -0.00000 0.00000 -0.00000 0.00122 D95 -0.00370 0.00000 -0.00000 -0.00000 -0.00000 -0.00370 D96 3.14038 0.00000 -0.00000 -0.00000 -0.00000 3.14038 D97 0.00048 -0.00000 -0.00000 0.00000 -0.00000 0.00048 D98 -3.13370 0.00000 0.00000 -0.00000 -0.00000 -3.13370 D99 3.13957 -0.00000 -0.00000 -0.00000 -0.00000 3.13956 D100 0.00539 0.00000 0.00000 -0.00000 -0.00000 0.00538 D101 3.13400 0.00000 0.00000 0.00000 0.00000 3.13400 D102 -0.01415 -0.00000 -0.00000 0.00000 0.00000 -0.01415 D103 -0.00351 -0.00000 -0.00000 -0.00000 -0.00000 -0.00351 D104 3.13153 -0.00000 -0.00000 -0.00000 -0.00000 3.13153 D105 0.03078 -0.00000 -0.00000 -0.00000 -0.00000 0.03078 D106 -3.13429 -0.00000 -0.00000 -0.00000 -0.00000 -3.13430 D107 -3.11499 0.00000 -0.00000 0.00000 0.00000 -3.11499 D108 0.00313 0.00000 -0.00000 0.00000 0.00000 0.00313 D109 -3.14026 -0.00000 0.00000 -0.00000 0.00000 -3.14026 D110 -0.00066 -0.00000 0.00000 -0.00000 0.00000 -0.00066 D111 0.00795 0.00000 0.00000 -0.00000 0.00000 0.00795 D112 -3.13564 0.00000 0.00000 -0.00000 0.00000 -3.13564 D113 -3.13826 0.00000 -0.00000 0.00000 0.00000 -3.13826 D114 -0.00363 0.00000 -0.00000 0.00000 0.00000 -0.00363 D115 0.00534 -0.00000 -0.00000 0.00000 -0.00000 0.00533 D116 3.13996 -0.00000 -0.00000 0.00000 -0.00000 3.13996 D117 -0.00564 0.00000 0.00000 -0.00000 0.00000 -0.00564 D118 3.13151 -0.00000 0.00000 -0.00000 -0.00000 3.13151 D119 -3.14016 0.00000 0.00000 -0.00000 0.00000 -3.14016 D120 -0.00302 -0.00000 0.00000 -0.00000 -0.00000 -0.00302 D121 3.11986 -0.00000 0.00000 -0.00000 -0.00000 3.11986 D122 0.00151 -0.00000 0.00000 -0.00000 -0.00000 0.00151 D123 -0.01739 -0.00000 0.00000 -0.00000 0.00000 -0.01739 D124 -3.13574 -0.00000 0.00000 -0.00000 -0.00000 -3.13574 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000375 0.000006 NO RMS Displacement 0.000060 0.000004 NO Predicted change in Energy=-2.198478D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901115 8.086355 6.690756 2 9 0 -1.728388 11.014354 3.034103 3 9 0 2.309268 9.219956 -0.088436 4 8 0 1.183040 8.321595 4.465812 5 7 0 1.082064 11.276567 4.991515 6 7 0 2.353257 11.065729 5.388104 7 7 0 2.189058 12.999878 4.228907 8 7 0 -0.473186 7.322521 6.508623 9 7 0 3.562727 4.012898 12.045096 10 6 0 2.972994 12.125854 4.907927 11 6 0 1.006421 12.426917 4.299463 12 6 0 0.044160 10.308607 5.234523 13 6 0 0.064052 9.132864 4.228541 14 6 0 -1.251553 8.307408 4.386441 15 6 0 -1.243485 7.077560 3.477998 16 6 0 -1.419496 7.883127 5.814511 17 6 0 -2.169757 7.365965 8.062235 18 6 0 -0.873553 7.026048 7.791399 19 6 0 2.812838 4.525897 11.325742 20 6 0 0.072013 6.389148 8.713279 21 6 0 -0.186676 6.321828 10.085625 22 6 0 0.705768 5.710539 10.944443 23 6 0 1.886726 5.156773 10.440890 24 6 0 2.159000 5.224879 9.072387 25 6 0 1.257231 5.835829 8.221072 26 6 0 0.181207 9.636759 2.802574 27 6 0 1.215649 9.197586 1.983123 28 6 0 1.303604 9.659262 0.682840 29 6 0 0.394451 10.553020 0.148331 30 6 0 -0.638787 11.002637 0.958307 31 6 0 -0.723231 10.538839 2.255406 32 1 0 4.028563 12.277203 5.059709 33 1 0 0.081338 12.794388 3.887223 34 1 0 1.035055 7.887717 5.321182 35 1 0 -2.084288 8.956745 4.115775 36 1 0 -2.728205 7.215870 8.969706 37 1 0 -1.085620 6.765006 10.490665 38 1 0 0.501131 5.664537 12.004141 39 1 0 3.072499 4.797464 8.685199 40 1 0 1.460638 5.884027 7.161702 41 1 0 1.945516 8.504595 2.369626 42 1 0 0.500693 10.889562 -0.871977 43 1 0 -1.373841 11.707946 0.599904 44 1 0 -0.910555 10.826676 5.195690 45 1 0 0.187927 9.910959 6.236565 46 1 0 -0.383923 6.452759 3.711948 47 1 0 -2.151456 6.493561 3.618083 48 1 0 -1.181128 7.376799 2.433277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829035 0.000000 3 F 8.624998 5.410432 0.000000 4 O 4.656827 4.216296 4.776674 0.000000 5 N 5.378716 3.434947 5.616189 3.003068 0.000000 6 N 6.179158 4.712089 5.779386 3.122547 1.348209 7 N 7.490879 4.551510 5.739487 4.791088 2.185591 8 N 2.551756 5.222782 7.406989 2.813238 4.511640 9 N 9.329698 12.578326 13.263002 9.037330 10.424375 10 C 7.348551 5.181664 5.817940 4.227504 2.074583 11 C 6.310911 3.328010 5.588888 4.112485 1.344605 12 C 3.966568 2.912363 5.886405 2.415818 1.439876 13 C 3.993733 2.859988 4.866711 1.402350 2.492778 14 C 2.842497 3.063291 5.791089 2.435927 3.824629 15 C 3.753295 3.991305 5.470956 2.900245 5.032949 16 C 1.733292 4.198889 7.108838 2.963856 4.295412 17 C 1.713126 6.227974 9.483269 5.008866 5.941083 18 C 2.539030 6.266514 8.776981 4.119169 5.452587 19 C 8.173690 11.466215 12.351973 8.007635 9.417513 20 C 3.976254 7.542348 9.512569 4.796844 6.225640 21 C 4.691149 8.609335 10.869241 6.120253 7.218663 22 C 6.062009 9.830008 11.688098 7.001290 8.158408 23 C 6.750510 10.111420 11.294013 6.798003 8.233775 24 C 6.282116 9.224462 9.995194 5.635840 7.378092 25 C 4.969767 7.914272 9.033661 4.504056 6.329483 26 C 5.198310 2.365994 3.613904 2.345141 2.879580 27 C 6.351724 3.615600 2.342618 2.632901 3.659294 28 C 7.499917 4.069114 1.341349 4.014319 4.607541 29 C 7.729716 3.612056 2.345132 4.923593 4.944973 30 C 6.817903 2.344418 3.600646 4.775942 4.393534 31 C 5.516357 1.357507 4.053282 3.665505 3.360004 32 H 8.260990 6.232203 6.229457 4.908823 3.112520 33 H 6.238621 2.677955 5.791900 4.642670 2.127133 34 H 4.172364 4.758488 5.715107 0.970468 3.405172 35 H 2.838188 2.351688 6.086707 3.346845 4.021726 36 H 2.445661 7.117549 10.556630 6.066756 6.843494 37 H 4.413761 8.606418 11.378463 6.623341 7.435972 38 H 6.758146 10.679555 12.733451 8.021931 9.000516 39 H 7.104835 9.676422 9.854828 5.813157 7.719062 40 H 4.908863 7.316230 8.025777 3.645082 5.825162 41 H 6.506683 4.498666 2.585754 2.238047 3.911992 42 H 8.753582 4.499093 2.583111 5.962553 5.904939 43 H 7.248929 2.555797 4.497688 5.740231 5.050129 44 H 3.702284 2.318735 6.393027 3.345338 2.052954 45 H 3.616303 3.891723 6.706953 2.579127 2.052929 46 H 4.228261 4.803666 5.417894 2.552691 5.201494 47 H 3.541229 4.577946 6.408554 3.896052 5.934570 48 H 4.646284 3.727237 4.683923 3.257780 5.184093 6 7 8 9 10 6 N 0.000000 7 N 2.260892 0.000000 8 N 4.822442 6.672109 0.000000 9 N 9.773474 11.989396 7.608859 0.000000 10 C 1.318526 1.356297 6.124573 10.821600 0.000000 11 C 2.202711 1.316014 5.755387 11.718585 2.080451 12 C 2.434902 3.585358 3.287505 9.919686 3.462242 13 C 3.212633 4.412420 2.960530 9.977640 4.228652 14 C 4.648259 5.820816 2.465667 10.013746 5.718328 15 C 5.700048 6.886223 3.136567 10.290141 6.731171 16 C 4.954235 6.458866 1.300605 8.866871 6.173865 17 C 6.426265 8.089169 2.300859 7.743876 7.684666 18 C 5.701504 7.599841 1.376120 6.844969 7.008450 19 C 8.845121 11.070797 6.467124 1.158867 9.948535 20 C 6.175052 8.263972 2.455389 5.378909 7.470354 21 C 7.143008 9.194652 3.725376 4.819616 8.395165 22 C 7.890829 10.021629 4.864660 3.500805 9.095939 23 C 7.788714 10.009718 5.071724 2.586678 8.964472 24 C 6.908488 9.160285 4.231004 3.503761 8.101159 25 C 6.048044 8.254047 2.852557 4.823022 7.313357 26 C 3.666705 4.168509 4.418000 11.335198 4.292107 27 C 4.046974 4.522001 5.181523 11.559977 4.496387 28 C 5.021894 4.951599 6.523579 12.887433 5.169361 29 C 5.617384 5.085157 7.186252 13.940738 5.637060 30 C 5.345971 4.762615 6.661583 13.763214 5.468645 31 C 4.422238 4.293349 5.338266 12.521796 4.818357 32 H 2.093362 2.143891 6.849377 10.831038 1.077111 33 H 3.225294 2.145101 6.092665 12.481408 3.138543 34 H 3.441205 5.353408 2.001063 8.161763 4.678482 35 H 5.075277 5.883980 3.315427 10.918083 6.020537 36 H 7.312355 8.950386 3.339674 7.700187 8.550419 37 H 7.507211 9.423734 4.067254 5.621165 8.739451 38 H 8.739290 10.821765 5.822278 3.478931 9.910347 39 H 7.118939 9.376493 4.866753 3.484936 8.245180 40 H 5.549094 7.730926 2.497089 5.636261 6.806403 41 H 3.979556 4.870709 4.937481 10.789136 4.540067 42 H 6.530822 5.772610 8.255027 14.950429 6.406870 43 H 6.101685 5.247189 7.413238 14.648409 6.134222 44 H 3.278206 3.907055 3.767517 10.646698 4.105195 45 H 2.596543 4.192451 2.685348 8.939543 3.798374 46 H 5.619710 7.053527 2.930161 9.537837 6.699498 47 H 6.658088 7.845083 3.443688 10.479510 7.723109 48 H 5.901787 6.797166 4.136734 11.234192 6.777474 11 12 13 14 15 11 C 0.000000 12 C 2.507493 0.000000 13 C 3.426934 1.547503 0.000000 14 C 4.698549 2.530398 1.561130 0.000000 15 C 5.861100 3.896547 2.548969 1.529006 0.000000 16 C 5.369029 2.891648 2.505606 1.499201 2.477743 17 C 7.061146 4.642900 4.775881 3.903957 4.685765 18 C 6.700545 4.260869 4.244023 3.657664 4.329542 19 C 10.726502 8.843543 8.896641 8.886675 9.195207 20 C 7.537210 5.240675 5.257462 4.914577 5.441747 21 C 8.495602 6.283381 6.501555 6.128393 6.734146 22 C 9.452824 7.360919 7.564882 7.319988 7.836845 23 C 9.557565 7.552662 7.597679 7.512101 7.872073 24 C 8.716570 6.711635 6.566886 6.564446 6.804890 25 C 7.673615 5.513326 5.313607 5.206448 5.503838 26 C 3.272100 2.526765 1.516911 2.515673 3.005901 27 C 3.979672 3.630201 2.524335 3.557449 3.574423 28 C 4.563791 4.767144 3.792833 4.698190 4.578837 29 C 4.595421 5.104095 4.332911 5.070865 5.084125 30 C 3.987306 4.385672 3.832032 4.403617 4.703267 31 C 3.276386 3.084970 2.547518 3.130450 3.707539 32 H 3.119892 4.447628 5.127870 6.640195 7.571828 33 H 1.077384 2.827668 3.677439 4.707314 5.882580 34 H 4.652855 2.617267 1.920182 2.505685 3.040630 35 H 4.650626 2.758518 2.158495 1.090113 2.155236 36 H 7.931810 5.585931 5.826681 4.937437 5.690553 37 H 8.646666 6.438985 6.792841 6.298261 7.021404 38 H 10.263876 8.222161 8.525273 8.251426 8.816771 39 H 9.039464 7.172914 6.907115 7.035372 7.137332 40 H 7.155985 5.029645 4.594434 4.575022 4.722974 41 H 4.471105 3.882943 2.718491 3.785191 3.665330 42 H 5.418765 6.151038 5.412202 6.114642 6.041175 43 H 4.457500 5.044658 4.676066 5.090823 5.453521 44 H 2.653072 1.086915 2.180421 2.667934 4.137291 45 H 3.279076 1.087603 2.157067 2.840148 4.205566 46 H 6.161882 4.167620 2.765956 2.155793 1.088097 47 H 6.755826 4.689156 3.499580 2.165696 1.088619 48 H 5.811344 4.236014 2.803072 2.164681 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.425409 0.000000 18 C 2.222774 1.367128 0.000000 19 C 7.717338 6.598690 5.686107 0.000000 20 C 3.586004 2.530526 1.466151 4.220046 0.000000 21 C 4.711679 3.019428 2.496237 3.709493 1.398137 22 C 5.962641 4.395020 3.763842 2.447143 2.416661 23 C 6.306148 5.195536 4.258302 1.427813 2.792235 24 C 5.521384 4.933842 3.752535 2.448201 2.416609 25 C 4.140994 3.756434 2.478201 3.711443 1.397559 26 C 3.835263 6.192542 5.728587 10.280603 6.745023 27 C 4.832321 7.195236 6.543426 10.566940 7.381749 28 C 6.074864 8.472244 7.887042 11.912203 8.757762 29 C 6.521068 8.908555 8.512570 12.927077 9.528910 30 C 5.824394 8.126195 7.909458 12.702188 9.051470 31 C 4.494978 6.773392 6.558164 11.442476 7.717284 32 H 7.039814 8.458994 7.685538 10.041111 7.979477 33 H 5.485201 7.208740 7.030516 11.452537 8.019850 34 H 2.503641 4.249284 3.238399 7.107537 3.831381 35 H 2.116674 4.255870 4.324775 9.777417 5.690275 36 H 3.480403 1.076056 2.205487 6.594696 2.930946 37 H 4.819552 2.726495 2.720138 4.572629 2.154179 38 H 6.849998 5.056394 4.635802 2.664716 3.396907 39 H 6.159561 5.870821 4.619177 2.667141 3.396641 40 H 3.755862 4.023291 2.673795 4.583906 2.142619 41 H 4.855591 7.116021 6.287200 9.838410 6.944571 42 H 7.578582 9.968309 9.584851 13.950864 10.597859 43 H 6.467106 8.670217 8.595817 13.570325 9.808514 44 H 3.050646 4.666818 4.602591 9.546780 5.747219 45 H 2.621839 3.920298 3.444845 7.860583 4.307052 46 H 2.745749 4.790423 4.148533 8.479502 5.022473 47 H 2.700177 4.529008 4.396948 9.376776 5.560192 48 H 3.427234 5.715127 5.378392 10.156542 6.479525 21 22 23 24 25 21 C 0.000000 22 C 1.381194 0.000000 23 C 2.404696 1.398172 0.000000 24 C 2.780673 2.419161 1.396987 0.000000 25 C 2.407825 2.781466 2.405197 1.382456 0.000000 26 C 8.010427 9.054303 9.017924 7.917507 6.705597 27 C 8.711317 9.629368 9.397465 8.181075 7.086265 28 C 10.088199 11.011372 10.762527 9.527852 8.452558 29 C 10.816215 11.836493 11.716789 10.542367 9.389645 30 C 10.267537 11.381434 11.422423 10.346420 9.112549 31 C 8.909737 10.042603 10.138080 9.111348 7.850459 32 H 8.859715 9.422958 9.178513 8.326592 7.691931 33 H 8.965827 10.018742 10.224635 9.407448 8.281698 34 H 5.161836 6.039006 5.864709 4.735557 3.559350 35 H 6.795795 8.059340 8.379489 7.516670 6.144862 36 H 2.916155 4.237662 5.263255 5.278197 4.283535 37 H 1.081002 2.127648 3.379902 3.861485 3.391662 38 H 2.141451 1.080256 2.149756 3.396617 3.861688 39 H 3.860972 3.396956 2.148863 1.080315 2.142152 40 H 3.384470 3.861224 3.385783 2.138435 1.079798 41 H 8.297431 9.103363 8.738231 7.465195 6.468035 42 H 11.891413 12.903182 12.758014 11.564126 10.430538 43 H 10.972627 12.136851 12.263531 11.238065 9.974293 44 H 6.687984 7.863556 8.214908 7.472020 6.225816 45 H 5.276121 6.330545 6.569974 5.821199 4.657077 46 H 6.378073 7.351687 7.219010 6.058751 4.837995 47 H 6.761580 7.902683 8.040188 7.066755 5.765351 48 H 7.788475 8.875626 8.857885 7.737248 6.466743 26 27 28 29 30 26 C 0.000000 27 C 1.390843 0.000000 28 C 2.398656 1.382612 0.000000 29 C 2.816027 2.424465 1.382412 0.000000 30 C 2.437075 2.783414 2.377692 1.387730 0.000000 31 C 1.389658 2.373258 2.711951 2.385199 1.380110 32 H 5.183508 5.182847 5.782387 6.348323 6.342726 33 H 3.340219 4.224837 4.646614 4.370479 3.508205 34 H 3.183016 3.590405 4.972394 5.854280 5.615973 35 H 2.705436 3.936470 4.874052 4.942960 4.030478 36 H 7.235946 8.263990 9.534034 9.934999 9.104273 37 H 8.304129 9.142842 10.501358 11.113214 10.441409 38 H 10.027449 10.649590 12.032192 12.824542 12.320924 39 H 8.147615 8.229629 9.529104 10.638443 10.582187 40 H 5.892533 6.152835 7.500180 8.492563 8.312031 41 H 2.140566 1.078112 2.142557 3.396468 3.861432 42 H 3.895370 3.394929 2.139103 1.079619 2.158967 43 H 3.399962 3.862727 3.372343 2.159775 1.079916 44 H 2.887014 4.182734 5.160539 5.220513 4.249733 45 H 3.444928 4.433609 5.670269 6.125478 5.453002 46 H 3.359195 3.616841 4.722806 5.487929 5.324367 47 H 3.998258 4.617602 5.529444 5.916082 5.449251 48 H 2.664537 3.043427 3.800995 4.218034 3.951756 31 32 33 34 35 31 C 0.000000 32 H 5.784943 0.000000 33 H 2.897872 4.150035 0.000000 34 H 4.418031 5.319497 5.200119 0.000000 35 H 2.795796 7.020214 4.412446 3.510859 0.000000 36 H 7.755248 9.303713 8.052641 5.284433 5.196722 37 H 9.066015 9.275476 9.017798 5.699236 6.814710 38 H 10.967941 10.217400 10.811816 7.063253 8.930249 39 H 9.418768 8.366883 9.793795 5.001745 8.048087 40 H 7.106919 7.203145 7.770313 2.753799 5.593368 41 H 3.357589 5.080178 4.917376 3.149788 4.415065 42 H 3.376613 7.039624 5.143365 6.903031 5.941008 43 H 2.128566 7.028505 3.755578 6.533559 4.520531 44 H 2.960272 5.149505 2.562777 3.526843 2.457745 45 H 4.132079 4.662037 3.720878 2.376775 3.251344 46 H 4.351171 7.430386 6.361089 2.581131 3.053566 47 H 4.501221 8.586119 6.690159 3.872734 2.513858 48 H 3.199970 7.619251 5.749614 3.675936 2.478453 36 37 38 39 40 36 H 0.000000 37 H 2.283567 0.000000 38 H 4.695002 2.453451 0.000000 39 H 6.291090 4.941750 4.287089 0.000000 40 H 4.752799 4.282704 4.941462 2.469769 0.000000 41 H 8.189356 8.841110 10.147712 7.409412 5.483291 42 H 10.990019 12.191717 13.895873 11.621853 9.514035 43 H 9.595136 11.060871 13.042045 11.528083 9.220060 44 H 5.530368 6.675670 8.659997 8.024512 5.823876 45 H 4.820517 5.442086 7.169039 6.361163 4.323407 46 H 5.807067 6.822088 8.376460 6.278542 3.953058 47 H 5.430861 6.960034 8.834561 7.472759 5.096665 48 H 6.718948 8.081145 9.867283 7.989546 5.618301 41 42 43 44 45 41 H 0.000000 42 H 4.275929 0.000000 43 H 4.940800 2.519933 0.000000 44 H 4.640672 6.229940 4.702395 0.000000 45 H 4.474394 7.182399 6.118842 1.768791 0.000000 46 H 3.382033 6.440507 6.187224 4.648653 4.319705 47 H 4.731605 6.820510 6.074858 4.775412 4.899773 48 H 3.324437 5.108105 4.707147 4.427842 4.770879 46 47 48 46 H 0.000000 47 H 1.770494 0.000000 48 H 1.767593 1.767883 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393430 0.0703514 0.0656441 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.7055649260 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.6657423701 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals 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-65150.chk" B after Tr= 0.000021 -0.000003 0.000002 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. B after Tr= 0.000029 0.000019 -0.000025 Rot= 1.000000 -0.000001 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 3.44D-15 for 3470 23. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2358 574. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54787844 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 -0.000000401 0.000000448 -0.000000565 2 9 0.000001005 0.000001052 0.000000244 3 9 0.000001170 0.000000704 0.000000314 4 8 0.000000153 -0.000000260 0.000000035 5 7 0.000000706 0.000000165 0.000000600 6 7 0.000000688 -0.000000390 0.000000889 7 7 0.000001418 -0.000000163 0.000001457 8 7 -0.000000700 0.000000148 -0.000000350 9 7 -0.000002263 -0.000002205 -0.000000636 10 6 0.000001118 -0.000000622 0.000001121 11 6 0.000000884 -0.000000196 0.000001094 12 6 0.000000458 -0.000000221 0.000000389 13 6 0.000000195 0.000000638 -0.000000000 14 6 0.000000227 0.000000567 -0.000000363 15 6 -0.000000135 0.000000894 -0.000000464 16 6 0.000000157 0.000000160 -0.000000433 17 6 -0.000000639 0.000000020 -0.000000709 18 6 -0.000000719 -0.000000301 -0.000000336 19 6 -0.000001389 -0.000002203 -0.000000156 20 6 -0.000000986 -0.000000660 -0.000000533 21 6 -0.000001250 -0.000000987 -0.000000808 22 6 -0.000001631 -0.000001260 -0.000000668 23 6 -0.000001776 -0.000001407 -0.000000624 24 6 -0.000001399 -0.000001214 -0.000000562 25 6 -0.000001233 -0.000000670 -0.000000386 26 6 0.000000714 0.000000621 0.000000189 27 6 0.000000762 0.000000499 0.000000301 28 6 0.000000692 0.000000931 0.000000730 29 6 0.000001451 0.000001158 0.000000309 30 6 0.000001309 0.000001198 0.000000462 31 6 0.000000914 0.000001042 0.000000385 32 1 0.000001011 -0.000000767 0.000001402 33 1 0.000001296 0.000000482 0.000000837 34 1 -0.000000084 -0.000000008 -0.000000007 35 1 0.000000310 0.000001031 -0.000000211 36 1 -0.000000812 0.000000000 -0.000000758 37 1 -0.000001221 -0.000000816 -0.000000595 38 1 -0.000001676 -0.000001561 -0.000000560 39 1 -0.000001351 -0.000001413 -0.000000401 40 1 -0.000000880 -0.000000658 -0.000000446 41 1 0.000000455 0.000000348 0.000000209 42 1 0.000001530 0.000001386 0.000000570 43 1 0.000001490 0.000001535 0.000000471 44 1 0.000000552 0.000000462 0.000000194 45 1 0.000000217 -0.000000116 0.000000319 46 1 -0.000000263 0.000000578 -0.000000602 47 1 -0.000000267 0.000000991 -0.000000840 48 1 0.000000198 0.000001043 -0.000000504 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002263 RMS 0.000000868 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000463 RMS 0.000000076 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 22 DE= -8.19D-12 DEPred=-2.20D-11 R= 3.72D-01 Trust test= 3.72D-01 RLast= 1.75D-04 DXMaxT set to 1.26D-01 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 -1 ITU= 0 0 Eigenvalues --- 0.00158 0.00186 0.00355 0.00496 0.00731 Eigenvalues --- 0.00921 0.01126 0.01339 0.01691 0.01728 Eigenvalues --- 0.01842 0.01874 0.01938 0.02109 0.02123 Eigenvalues --- 0.02183 0.02191 0.02217 0.02228 0.02229 Eigenvalues --- 0.02252 0.02256 0.02261 0.02266 0.02282 Eigenvalues --- 0.02301 0.02308 0.02314 0.02329 0.02395 Eigenvalues --- 0.02408 0.02550 0.02586 0.03731 0.04591 Eigenvalues --- 0.04921 0.05004 0.05356 0.05568 0.05591 Eigenvalues --- 0.05713 0.05957 0.06452 0.06735 0.07232 Eigenvalues --- 0.07582 0.08158 0.08274 0.09532 0.12769 Eigenvalues --- 0.15365 0.15726 0.15800 0.15937 0.15998 Eigenvalues --- 0.15999 0.16001 0.16003 0.16006 0.16010 Eigenvalues --- 0.16022 0.16098 0.16216 0.16588 0.17028 Eigenvalues --- 0.18988 0.19780 0.20818 0.22039 0.22360 Eigenvalues --- 0.22665 0.22959 0.23403 0.23644 0.24243 Eigenvalues --- 0.24418 0.24637 0.24866 0.24993 0.25024 Eigenvalues --- 0.25158 0.25829 0.26029 0.26057 0.26946 Eigenvalues --- 0.29539 0.29770 0.30982 0.31317 0.31931 Eigenvalues --- 0.33542 0.34595 0.34617 0.35000 0.35032 Eigenvalues --- 0.35107 0.35191 0.35409 0.35850 0.35951 Eigenvalues --- 0.35987 0.35998 0.36013 0.36055 0.36177 Eigenvalues --- 0.36443 0.36505 0.36604 0.37081 0.38504 Eigenvalues --- 0.39602 0.40403 0.41844 0.42402 0.42912 Eigenvalues --- 0.43714 0.44255 0.46114 0.46319 0.47026 Eigenvalues --- 0.47258 0.47570 0.47876 0.48048 0.48370 Eigenvalues --- 0.48901 0.50263 0.50739 0.52331 0.52844 Eigenvalues --- 0.53215 0.53641 0.54610 0.56582 0.60670 Eigenvalues --- 0.65129 0.69505 1.29347 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-9.66520899D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.39867 0.60133 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003970 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27545 0.00000 -0.00000 0.00000 0.00000 3.27545 R2 3.23734 -0.00000 -0.00000 0.00000 -0.00000 3.23734 R3 2.56532 -0.00000 0.00000 -0.00000 -0.00000 2.56532 R4 2.53478 0.00000 -0.00000 0.00000 0.00000 2.53478 R5 2.65006 0.00000 -0.00000 -0.00000 -0.00000 2.65006 R6 1.83392 -0.00000 0.00000 -0.00000 -0.00000 1.83392 R7 2.54774 0.00000 -0.00000 0.00000 -0.00000 2.54774 R8 2.54093 -0.00000 0.00000 -0.00000 -0.00000 2.54093 R9 2.72097 0.00000 -0.00000 0.00000 0.00000 2.72097 R10 2.49165 -0.00000 0.00000 -0.00000 -0.00000 2.49165 R11 2.56303 -0.00000 0.00000 0.00000 0.00000 2.56303 R12 2.48691 0.00000 -0.00000 0.00000 0.00000 2.48691 R13 2.45779 -0.00000 -0.00000 -0.00000 -0.00000 2.45779 R14 2.60049 0.00000 0.00000 -0.00000 0.00000 2.60049 R15 2.18994 -0.00000 0.00000 -0.00000 0.00000 2.18994 R16 2.03545 0.00000 -0.00000 0.00000 0.00000 2.03545 R17 2.03596 0.00000 -0.00000 0.00000 0.00000 2.03596 R18 2.92436 -0.00000 0.00000 -0.00000 -0.00000 2.92436 R19 2.05397 0.00000 -0.00000 0.00000 -0.00000 2.05397 R20 2.05527 0.00000 -0.00000 -0.00000 -0.00000 2.05527 R21 2.95011 -0.00000 -0.00000 -0.00000 -0.00000 2.95011 R22 2.86655 -0.00000 0.00000 -0.00000 0.00000 2.86655 R23 2.88940 -0.00000 0.00000 0.00000 0.00000 2.88940 R24 2.83308 0.00000 0.00000 0.00000 0.00000 2.83308 R25 2.06002 0.00000 -0.00000 0.00000 0.00000 2.06002 R26 2.05621 -0.00000 0.00000 -0.00000 0.00000 2.05621 R27 2.05719 0.00000 -0.00000 0.00000 0.00000 2.05719 R28 2.05700 0.00000 -0.00000 0.00000 -0.00000 2.05700 R29 2.58350 -0.00000 0.00000 -0.00000 -0.00000 2.58350 R30 2.03345 -0.00000 -0.00000 -0.00000 -0.00000 2.03345 R31 2.77062 -0.00000 0.00000 -0.00000 0.00000 2.77062 R32 2.69817 0.00000 -0.00000 0.00000 0.00000 2.69817 R33 2.64210 -0.00000 0.00000 -0.00000 0.00000 2.64210 R34 2.64100 -0.00000 0.00000 -0.00000 -0.00000 2.64100 R35 2.61008 0.00000 -0.00000 0.00000 -0.00000 2.61008 R36 2.04280 0.00000 -0.00000 0.00000 -0.00000 2.04280 R37 2.64216 0.00000 0.00000 -0.00000 0.00000 2.64216 R38 2.04139 0.00000 -0.00000 0.00000 0.00000 2.04139 R39 2.63992 0.00000 -0.00000 -0.00000 -0.00000 2.63992 R40 2.61246 0.00000 0.00000 -0.00000 0.00000 2.61246 R41 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R42 2.04052 0.00000 -0.00000 0.00000 -0.00000 2.04052 R43 2.62831 -0.00000 0.00000 -0.00000 0.00000 2.62831 R44 2.62607 -0.00000 -0.00000 -0.00000 -0.00000 2.62607 R45 2.61276 -0.00000 0.00000 -0.00000 -0.00000 2.61276 R46 2.03734 -0.00000 0.00000 -0.00000 -0.00000 2.03734 R47 2.61238 -0.00000 0.00000 0.00000 0.00000 2.61238 R48 2.62243 0.00000 -0.00000 0.00000 -0.00000 2.62243 R49 2.04018 -0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60803 -0.00000 0.00000 0.00000 0.00000 2.60803 R51 2.04074 0.00000 -0.00000 0.00000 0.00000 2.04074 A1 1.56128 0.00000 0.00000 -0.00000 -0.00000 1.56128 A2 1.86094 -0.00000 -0.00000 -0.00000 -0.00000 1.86094 A3 1.91584 -0.00000 -0.00000 0.00000 0.00000 1.91584 A4 2.12337 -0.00000 -0.00000 -0.00000 -0.00000 2.12337 A5 2.24138 0.00000 0.00000 -0.00000 0.00000 2.24138 A6 1.78269 0.00000 0.00000 -0.00000 0.00000 1.78269 A7 1.78443 0.00000 -0.00000 0.00000 0.00000 1.78443 A8 1.95914 0.00000 0.00000 0.00000 0.00000 1.95915 A9 2.01394 -0.00000 0.00000 -0.00000 -0.00000 2.01394 A10 2.12032 0.00000 -0.00000 0.00000 0.00000 2.12032 A11 2.14890 0.00000 0.00000 -0.00000 -0.00000 2.14890 A12 1.92785 -0.00000 0.00000 -0.00000 -0.00000 1.92785 A13 2.13772 0.00000 -0.00000 0.00000 -0.00000 2.13772 A14 2.21756 -0.00000 0.00000 -0.00000 0.00000 2.21756 A15 1.97336 -0.00000 -0.00000 0.00000 -0.00000 1.97336 A16 1.88252 -0.00000 0.00000 -0.00000 0.00000 1.88252 A17 1.88178 -0.00000 -0.00000 0.00000 -0.00000 1.88178 A18 1.92858 -0.00000 0.00000 -0.00000 -0.00000 1.92858 A19 1.89594 0.00000 -0.00000 0.00000 0.00000 1.89594 A20 1.90001 0.00000 -0.00000 0.00000 0.00000 1.90001 A21 1.91750 0.00000 -0.00000 0.00000 0.00000 1.91750 A22 1.92777 -0.00000 0.00000 -0.00000 0.00000 1.92777 A23 1.86460 0.00000 -0.00000 0.00000 -0.00000 1.86460 A24 1.90196 0.00000 0.00000 -0.00000 -0.00000 1.90196 A25 1.93875 -0.00000 0.00000 -0.00000 -0.00000 1.93875 A26 1.91326 0.00000 -0.00000 0.00000 0.00000 1.91326 A27 1.93988 -0.00000 -0.00000 0.00000 0.00000 1.93988 A28 1.91813 0.00000 0.00000 0.00000 0.00000 1.91813 A29 1.87935 -0.00000 -0.00000 -0.00000 -0.00000 1.87935 A30 1.91655 -0.00000 -0.00000 0.00000 -0.00000 1.91655 A31 1.91307 0.00000 -0.00000 -0.00000 -0.00000 1.91307 A32 1.89601 -0.00000 -0.00000 -0.00000 -0.00000 1.89601 A33 1.91589 0.00000 -0.00000 0.00000 -0.00000 1.91589 A34 1.92905 0.00000 0.00000 0.00000 0.00000 1.92905 A35 1.92775 0.00000 -0.00000 -0.00000 -0.00000 1.92775 A36 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000243 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-4.936524D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901133 8.086320 6.690747 2 9 0 -1.728383 11.014367 3.034111 3 9 0 2.309247 9.219944 -0.088447 4 8 0 1.183030 8.321583 4.465803 5 7 0 1.082086 11.276549 4.991516 6 7 0 2.353274 11.065697 5.388111 7 7 0 2.189103 12.999849 4.228914 8 7 0 -0.473189 7.322533 6.508626 9 7 0 3.562747 4.012948 12.045107 10 6 0 2.973026 12.125816 4.907938 11 6 0 1.006460 12.426899 4.299463 12 6 0 0.044170 10.308602 5.234522 13 6 0 0.064048 9.132861 4.228539 14 6 0 -1.251563 8.307416 4.386443 15 6 0 -1.243515 7.077574 3.477992 16 6 0 -1.419504 7.883127 5.814511 17 6 0 -2.169772 7.365933 8.062225 18 6 0 -0.873561 7.026041 7.791397 19 6 0 2.812854 4.525938 11.325751 20 6 0 0.072011 6.389152 8.713279 21 6 0 -0.186706 6.321780 10.085618 22 6 0 0.705743 5.710503 10.944437 23 6 0 1.886737 5.156801 10.440896 24 6 0 2.159038 5.224958 9.072401 25 6 0 1.257263 5.835896 8.221084 26 6 0 0.181200 9.636757 2.802571 27 6 0 1.215636 9.197578 1.983116 28 6 0 1.303589 9.659256 0.682834 29 6 0 0.394440 10.553021 0.148330 30 6 0 -0.638791 11.002644 0.958310 31 6 0 -0.723233 10.538845 2.255409 32 1 0 4.028595 12.277153 5.059727 33 1 0 0.081382 12.794380 3.887217 34 1 0 1.035049 7.887713 5.321178 35 1 0 -2.084294 8.956762 4.115787 36 1 0 -2.728225 7.215825 8.969692 37 1 0 -1.085680 6.764906 10.490650 38 1 0 0.501084 5.664461 12.004130 39 1 0 3.072564 4.797592 8.685220 40 1 0 1.460693 5.884133 7.161720 41 1 0 1.945499 8.504581 2.369614 42 1 0 0.500681 10.889564 -0.871978 43 1 0 -1.373841 11.707960 0.599911 44 1 0 -0.910539 10.826683 5.195688 45 1 0 0.187930 9.910952 6.236564 46 1 0 -0.383953 6.452766 3.711927 47 1 0 -2.151487 6.493578 3.618085 48 1 0 -1.181170 7.376818 2.433272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829057 0.000000 3 F 8.625000 5.410432 0.000000 4 O 4.656835 4.216296 4.776673 0.000000 5 N 5.378753 3.434954 5.616189 3.003064 0.000000 6 N 6.179186 4.712099 5.779397 3.122545 1.348208 7 N 7.490920 4.551526 5.739488 4.791082 2.185591 8 N 2.551755 5.222778 7.406989 2.813234 4.511624 9 N 9.329699 12.578314 13.263001 9.037325 10.424334 10 C 7.348584 5.181679 5.817952 4.227500 2.074583 11 C 6.310955 3.328021 5.588879 4.112477 1.344605 12 C 3.966603 2.912363 5.886404 2.415818 1.439876 13 C 3.993747 2.859989 4.866710 1.402350 2.492777 14 C 2.842496 3.063290 5.791089 2.435927 3.824629 15 C 3.753274 3.991300 5.470955 2.900250 5.032949 16 C 1.733292 4.198893 7.108838 2.963856 4.295415 17 C 1.713126 6.227988 9.483271 5.008873 5.941108 18 C 2.539030 6.266517 8.776982 4.119171 5.452587 19 C 8.173692 11.466205 12.351973 8.007630 9.417475 20 C 3.976255 7.542346 9.512570 4.796843 6.225626 21 C 4.691148 8.609350 10.869256 6.120270 7.218687 22 C 6.062009 9.830016 11.688111 7.001303 8.158418 23 C 6.750511 10.111412 11.294012 6.797999 8.233743 24 C 6.282118 9.224438 9.995180 5.635817 7.378022 25 C 4.969769 7.914249 9.033646 4.504030 6.329416 26 C 5.198321 2.365994 3.613904 2.345141 2.879582 27 C 6.351730 3.615600 2.342618 2.632900 3.659294 28 C 7.499922 4.069114 1.341349 4.014319 4.607542 29 C 7.729724 3.612056 2.345132 4.923592 4.944978 30 C 6.817915 2.344418 3.600646 4.775942 4.393540 31 C 5.516371 1.357507 4.053282 3.665505 3.360010 32 H 8.261020 6.232219 6.229477 4.908821 3.112519 33 H 6.238670 2.677964 5.791881 4.642661 2.127133 34 H 4.172373 4.758487 5.715109 0.970468 3.405158 35 H 2.838189 2.351687 6.086711 3.346845 4.021726 36 H 2.445660 7.117565 10.556633 6.066764 6.843525 37 H 4.413760 8.606450 11.378490 6.623374 7.436035 38 H 6.758145 10.679572 12.733473 8.021953 9.000547 39 H 7.104838 9.676385 9.854801 5.813118 7.718960 40 H 4.908867 7.316192 8.025746 3.645028 5.825056 41 H 6.506687 4.498666 2.585754 2.238047 3.911989 42 H 8.753589 4.499092 2.583111 5.962553 5.904943 43 H 7.248943 2.555797 4.497688 5.740231 5.050137 44 H 3.702331 2.318731 6.393021 3.345339 2.052954 45 H 3.616335 3.891721 6.706955 2.579130 2.052929 46 H 4.228246 4.803658 5.417882 2.552693 5.201491 47 H 3.541193 4.577944 6.408556 3.896053 5.934570 48 H 4.646263 3.727226 4.683929 3.257791 5.184096 6 7 8 9 10 6 N 0.000000 7 N 2.260892 0.000000 8 N 4.822418 6.672091 0.000000 9 N 9.773417 11.989335 7.608860 0.000000 10 C 1.318526 1.356298 6.124551 10.821533 0.000000 11 C 2.202711 1.316014 5.755373 11.718540 2.080451 12 C 2.434901 3.585358 3.287493 9.919663 3.462242 13 C 3.212634 4.412421 2.960525 9.977632 4.228654 14 C 4.648258 5.820818 2.465669 10.013749 5.718329 15 C 5.700050 6.886225 3.136583 10.290168 6.731175 16 C 4.954233 6.458870 1.300605 8.866873 6.173865 17 C 6.426281 8.089195 2.300859 7.743877 7.684685 18 C 5.701496 7.599840 1.376120 6.844969 7.008442 19 C 8.845068 11.070741 6.467125 1.158867 9.948473 20 C 6.175028 8.263953 2.455389 5.378909 7.470329 21 C 7.143026 9.194675 3.725379 4.819616 8.395183 22 C 7.890831 10.021635 4.864663 3.500805 9.095940 23 C 7.788668 10.009672 5.071724 2.586678 8.964419 24 C 6.908397 9.160196 4.231002 3.503762 8.101059 25 C 6.047957 8.253966 2.852554 4.823023 7.313266 26 C 3.666714 4.168514 4.417997 11.335191 4.292118 27 C 4.046984 4.522003 5.181522 11.559973 4.496396 28 C 5.021907 4.951604 6.523578 12.887429 5.169376 29 C 5.617399 5.085170 7.186251 13.940733 5.637079 30 C 5.345986 4.762632 6.661580 13.763206 5.468665 31 C 4.422250 4.293362 5.338262 12.521787 4.818373 32 H 2.093362 2.143891 6.849352 10.830957 1.077111 33 H 3.225294 2.145101 6.092655 12.481371 3.138543 34 H 3.441188 5.353392 2.001060 8.161757 4.678465 35 H 5.075276 5.883984 3.315426 10.918081 6.020539 36 H 7.312377 8.950420 3.339673 7.700190 8.550445 37 H 7.507271 9.423802 4.067261 5.621164 8.739515 38 H 8.739317 10.821797 5.822282 3.478930 9.910375 39 H 7.118809 9.376363 4.866749 3.484937 8.245037 40 H 5.548963 7.730804 2.497083 5.636261 6.806268 41 H 3.979562 4.870705 4.937480 10.789134 4.540071 42 H 6.530838 5.772623 8.255026 14.950424 6.406891 43 H 6.101700 5.247209 7.413235 14.648400 6.134244 44 H 3.278205 3.907055 3.767513 10.646681 4.105194 45 H 2.596540 4.192450 2.685332 8.939519 3.798372 46 H 5.619710 7.053523 2.930185 9.537874 6.699496 47 H 6.658088 7.845087 3.443702 10.479538 7.723112 48 H 5.901796 6.797172 4.136749 11.234222 6.777485 11 12 13 14 15 11 C 0.000000 12 C 2.507493 0.000000 13 C 3.426931 1.547503 0.000000 14 C 4.698550 2.530398 1.561130 0.000000 15 C 5.861099 3.896547 2.548970 1.529006 0.000000 16 C 5.369035 2.891654 2.505608 1.499201 2.477743 17 C 7.061176 4.642925 4.775891 3.903956 4.685755 18 C 6.700548 4.260874 4.244026 3.657666 4.329548 19 C 10.726461 8.843522 8.896633 8.886679 9.195232 20 C 7.537198 5.240669 5.257461 4.914580 5.441761 21 C 8.495629 6.283406 6.501571 6.128398 6.734151 22 C 9.452836 7.360933 7.564893 7.319993 7.836855 23 C 9.557532 7.552644 7.597672 7.512104 7.872095 24 C 8.716498 6.711589 6.566863 6.564446 6.804922 25 C 7.673548 5.513279 5.313582 5.206447 5.503869 26 C 3.272098 2.526765 1.516911 2.515673 3.005899 27 C 3.979665 3.630200 2.524335 3.557449 3.574422 28 C 4.563786 4.767144 3.792833 4.698191 4.578835 29 C 4.595421 5.104095 4.332911 5.070865 5.084120 30 C 3.987311 4.385672 3.832032 4.403617 4.703261 31 C 3.276391 3.084969 2.547518 3.130450 3.707533 32 H 3.119893 4.447628 5.127873 6.640196 7.571833 33 H 1.077384 2.827668 3.677435 4.707316 5.882576 34 H 4.652841 2.617261 1.920181 2.505689 3.040644 35 H 4.650628 2.758514 2.158494 1.090113 2.155236 36 H 7.931847 5.585959 5.826692 4.937436 5.690540 37 H 8.646735 6.439039 6.792873 6.298270 7.021400 38 H 10.263911 8.222190 8.525292 8.251432 8.816776 39 H 9.039357 7.172846 6.907078 7.035370 7.137372 40 H 7.155881 5.029568 4.594388 4.575019 4.723017 41 H 4.471095 3.882943 2.718491 3.785192 3.665332 42 H 5.418765 6.151038 5.412202 6.114642 6.041169 43 H 4.457508 5.044658 4.676067 5.090823 5.453514 44 H 2.653072 1.086915 2.180420 2.667937 4.137291 45 H 3.279077 1.087603 2.157067 2.840144 4.205567 46 H 6.161876 4.167621 2.765954 2.155793 1.088097 47 H 6.755827 4.689157 3.499580 2.165697 1.088619 48 H 5.811343 4.236015 2.803076 2.164681 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.425409 0.000000 18 C 2.222775 1.367128 0.000000 19 C 7.717339 6.598692 5.686108 0.000000 20 C 3.586005 2.530526 1.466151 4.220047 0.000000 21 C 4.711682 3.019425 2.496238 3.709493 1.398137 22 C 5.962643 4.395018 3.763842 2.447143 2.416661 23 C 6.306149 5.195537 4.258303 1.427813 2.792236 24 C 5.521383 4.933845 3.752536 2.448201 2.416609 25 C 4.140993 3.756437 2.478202 3.711443 1.397559 26 C 3.835265 6.192550 5.728590 10.280596 6.745022 27 C 4.832322 7.195240 6.543428 10.566937 7.381750 28 C 6.074865 8.472248 7.887044 11.912200 8.757763 29 C 6.521069 8.908561 8.512572 12.927072 9.528910 30 C 5.824396 8.126204 7.909461 12.702181 9.051469 31 C 4.494980 6.773402 6.558167 11.442468 7.717283 32 H 7.039812 8.459010 7.685527 10.041037 7.979446 33 H 5.485211 7.208775 7.030524 11.452504 8.019844 34 H 2.503643 4.249291 3.238402 7.107532 3.831380 35 H 2.116673 4.255869 4.324774 9.777415 5.690273 36 H 3.480403 1.076056 2.205487 6.594699 2.930947 37 H 4.819557 2.726488 2.720139 4.572629 2.154179 38 H 6.850001 5.056391 4.635802 2.664716 3.396907 39 H 6.159559 5.870825 4.619178 2.667142 3.396641 40 H 3.755859 4.023297 2.673796 4.583905 2.142620 41 H 4.855591 7.116024 6.287202 9.838409 6.944572 42 H 7.578583 9.968314 9.584854 13.950859 10.597859 43 H 6.467108 8.670227 8.595819 13.570316 9.808513 44 H 3.050658 4.666851 4.602603 9.546765 5.747219 45 H 2.621841 3.920322 3.444848 7.860561 4.307044 46 H 2.745753 4.790419 4.148546 8.479538 5.022497 47 H 2.700173 4.528987 4.396948 9.376802 5.560203 48 H 3.427234 5.715117 5.378399 10.156570 6.479539 21 22 23 24 25 21 C 0.000000 22 C 1.381194 0.000000 23 C 2.404696 1.398172 0.000000 24 C 2.780673 2.419161 1.396987 0.000000 25 C 2.407824 2.781466 2.405197 1.382456 0.000000 26 C 8.010443 9.054314 9.017919 7.917486 6.705575 27 C 8.711333 9.629380 9.397462 8.181056 7.086246 28 C 10.088214 11.011384 10.762525 9.527834 8.452540 29 C 10.816230 11.836504 11.716785 10.542349 9.389627 30 C 10.267552 11.381444 11.422417 10.346399 9.112529 31 C 8.909752 10.042613 10.138074 9.111326 7.850438 32 H 8.859730 9.422954 9.178451 8.326479 7.691830 33 H 8.965857 10.018758 10.224609 9.407387 8.281642 34 H 5.161852 6.039017 5.864705 4.735535 3.559324 35 H 6.795797 8.059341 8.379487 7.516666 6.144858 36 H 2.916149 4.237658 5.263258 5.278204 4.283542 37 H 1.081002 2.127648 3.379902 3.861485 3.391662 38 H 2.141451 1.080256 2.149756 3.396617 3.861688 39 H 3.860971 3.396955 2.148863 1.080315 2.142152 40 H 3.384470 3.861224 3.385782 2.138434 1.079798 41 H 8.297447 9.103376 8.738231 7.465178 6.468017 42 H 11.891428 12.903194 12.758011 11.564108 10.430520 43 H 10.972641 12.136860 12.263524 11.238044 9.974273 44 H 6.688012 7.863574 8.214897 7.471983 6.225781 45 H 5.276147 6.330559 6.569954 5.821149 4.657024 46 H 6.378088 7.351707 7.219043 6.058796 4.838039 47 H 6.761573 7.902684 8.040210 7.066795 5.765390 48 H 7.788483 8.875640 8.857910 7.737282 6.466774 26 27 28 29 30 26 C 0.000000 27 C 1.390843 0.000000 28 C 2.398656 1.382612 0.000000 29 C 2.816027 2.424465 1.382412 0.000000 30 C 2.437075 2.783414 2.377692 1.387730 0.000000 31 C 1.389658 2.373258 2.711951 2.385199 1.380110 32 H 5.183521 5.182862 5.782408 6.348349 6.342751 33 H 3.340210 4.224822 4.646598 4.370466 3.508200 34 H 3.183016 3.590406 4.972395 5.854281 5.615973 35 H 2.705438 3.936473 4.874055 4.942963 4.030480 36 H 7.235955 8.263996 9.534039 9.935006 9.104283 37 H 8.304160 9.142871 10.501387 11.113243 10.441439 38 H 10.027469 10.649611 12.032213 12.824562 12.320944 39 H 8.147580 8.229597 9.529073 10.638412 10.582153 40 H 5.892492 6.152797 7.500146 8.492529 8.311996 41 H 2.140567 1.078112 2.142557 3.396468 3.861432 42 H 3.895370 3.394929 2.139103 1.079619 2.158967 43 H 3.399962 3.862727 3.372343 2.159775 1.079916 44 H 2.887010 4.182729 5.160534 5.220507 4.249727 45 H 3.444929 4.433611 5.670270 6.125479 5.453002 46 H 3.359186 3.616831 4.722794 5.487915 5.324354 47 H 3.998258 4.617603 5.529445 5.916082 5.449250 48 H 2.664538 3.043433 3.800998 4.218030 3.951747 31 32 33 34 35 31 C 0.000000 32 H 5.784962 0.000000 33 H 2.897869 4.150035 0.000000 34 H 4.418031 5.319479 5.200106 0.000000 35 H 2.795797 7.020216 4.412450 3.510860 0.000000 36 H 7.755260 9.303735 8.052684 5.284440 5.196721 37 H 9.066046 9.275538 9.017867 5.699265 6.814716 38 H 10.967960 10.217425 10.811853 7.063272 8.930251 39 H 9.418733 8.366722 9.793703 5.001709 8.048081 40 H 7.106882 7.202999 7.770224 2.753743 5.593362 41 H 3.357589 5.080187 4.917360 3.149790 4.415067 42 H 3.376613 7.039653 5.143353 6.903032 5.941011 43 H 2.128566 7.028531 3.755578 6.533559 4.520532 44 H 2.960267 5.149504 2.562779 3.526841 2.457742 45 H 4.132078 4.662034 3.720879 2.376770 3.251335 46 H 4.351161 7.430386 6.361080 2.581149 3.053565 47 H 4.501220 8.586122 6.690160 3.872745 2.513861 48 H 3.199962 7.619265 5.749607 3.675955 2.478450 36 37 38 39 40 36 H 0.000000 37 H 2.283549 0.000000 38 H 4.694995 2.453450 0.000000 39 H 6.291098 4.941749 4.287089 0.000000 40 H 4.752809 4.282704 4.941461 2.469768 0.000000 41 H 8.189360 8.841139 10.147734 7.409381 5.483253 42 H 10.990026 12.191746 13.895894 11.621822 9.514004 43 H 9.595148 11.060901 13.042064 11.528049 9.220026 44 H 5.530406 6.675727 8.660029 8.024455 5.823815 45 H 4.820545 5.442145 7.169070 6.361091 4.323321 46 H 5.807061 6.822092 8.376476 6.278595 3.953117 47 H 5.430835 6.960009 8.834553 7.472814 5.096727 48 H 6.718934 8.081145 9.867293 7.989588 5.618342 41 42 43 44 45 41 H 0.000000 42 H 4.275929 0.000000 43 H 4.940800 2.519933 0.000000 44 H 4.640669 6.229934 4.702389 0.000000 45 H 4.474397 7.182400 6.118841 1.768791 0.000000 46 H 3.382026 6.440492 6.187211 4.648655 4.319710 47 H 4.731607 6.820510 6.074856 4.775415 4.899770 48 H 3.324449 5.108100 4.707136 4.427839 4.770881 46 47 48 46 H 0.000000 47 H 1.770494 0.000000 48 H 1.767593 1.767883 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393424 0.0703517 0.0656440 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.7053609692 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.6655384249 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65150.chk" B after Tr= -0.000003 -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= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 3.27D-15 for 1270 227. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2777 1531. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54787844 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 -0.000000337 0.000000485 -0.000000525 2 9 0.000000976 0.000001093 0.000000230 3 9 0.000001136 0.000000712 0.000000342 4 8 0.000000200 -0.000000291 0.000000032 5 7 0.000000525 0.000000060 0.000000279 6 7 0.000000841 -0.000000411 0.000001160 7 7 0.000001387 -0.000000400 0.000001146 8 7 -0.000000703 0.000000029 -0.000000530 9 7 -0.000002227 -0.000002209 -0.000000621 10 6 0.000001039 -0.000000397 0.000001054 11 6 0.000000973 0.000000106 0.000001546 12 6 0.000000417 -0.000000293 0.000000273 13 6 0.000000057 0.000000632 0.000000098 14 6 0.000000263 0.000000573 -0.000000356 15 6 -0.000000096 0.000000959 -0.000000398 16 6 0.000000160 0.000000225 -0.000000379 17 6 -0.000000767 0.000000028 -0.000000706 18 6 -0.000000683 -0.000000193 -0.000000342 19 6 -0.000001593 -0.000002108 -0.000000316 20 6 -0.000000984 -0.000000683 -0.000000577 21 6 -0.000001206 -0.000000917 -0.000000682 22 6 -0.000001526 -0.000001319 -0.000000666 23 6 -0.000001701 -0.000001445 -0.000000534 24 6 -0.000001448 -0.000001210 -0.000000510 25 6 -0.000001166 -0.000000826 -0.000000417 26 6 0.000000747 0.000000570 0.000000246 27 6 0.000000786 0.000000463 0.000000316 28 6 0.000000652 0.000001014 0.000000585 29 6 0.000001487 0.000001132 0.000000351 30 6 0.000001342 0.000001190 0.000000450 31 6 0.000000868 0.000001094 0.000000281 32 1 0.000001003 -0.000000806 0.000001387 33 1 0.000001365 0.000000480 0.000000902 34 1 -0.000000085 -0.000000055 -0.000000039 35 1 0.000000255 0.000000940 -0.000000241 36 1 -0.000000843 -0.000000041 -0.000000733 37 1 -0.000001214 -0.000000761 -0.000000582 38 1 -0.000001671 -0.000001513 -0.000000587 39 1 -0.000001384 -0.000001428 -0.000000410 40 1 -0.000000900 -0.000000666 -0.000000459 41 1 0.000000470 0.000000327 0.000000248 42 1 0.000001532 0.000001371 0.000000609 43 1 0.000001495 0.000001523 0.000000481 44 1 0.000000573 0.000000432 0.000000224 45 1 0.000000260 -0.000000086 0.000000333 46 1 -0.000000249 0.000000571 -0.000000592 47 1 -0.000000251 0.000001012 -0.000000845 48 1 0.000000228 0.000001037 -0.000000524 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002227 RMS 0.000000868 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000330 RMS 0.000000064 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 23 DE= -4.46D-11 DEPred=-4.94D-11 R= 9.03D-01 Trust test= 9.03D-01 RLast= 1.14D-04 DXMaxT set to 1.26D-01 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 ITU= -1 0 0 Eigenvalues --- 0.00163 0.00230 0.00316 0.00488 0.00722 Eigenvalues --- 0.00897 0.01123 0.01339 0.01692 0.01722 Eigenvalues --- 0.01841 0.01873 0.01936 0.02109 0.02123 Eigenvalues --- 0.02183 0.02191 0.02217 0.02228 0.02229 Eigenvalues --- 0.02251 0.02256 0.02262 0.02266 0.02282 Eigenvalues --- 0.02300 0.02308 0.02315 0.02329 0.02395 Eigenvalues --- 0.02437 0.02554 0.02587 0.03725 0.04588 Eigenvalues --- 0.04863 0.04997 0.05356 0.05560 0.05593 Eigenvalues --- 0.05714 0.05970 0.06442 0.06723 0.07218 Eigenvalues --- 0.07527 0.08150 0.08239 0.09527 0.12769 Eigenvalues --- 0.15354 0.15725 0.15829 0.15942 0.15998 Eigenvalues --- 0.15999 0.16000 0.16003 0.16006 0.16010 Eigenvalues --- 0.16023 0.16118 0.16202 0.16577 0.17029 Eigenvalues --- 0.18983 0.19782 0.20781 0.22040 0.22353 Eigenvalues --- 0.22715 0.22958 0.23448 0.23642 0.24191 Eigenvalues --- 0.24411 0.24636 0.24858 0.24994 0.25021 Eigenvalues --- 0.25176 0.25808 0.25987 0.26098 0.26950 Eigenvalues --- 0.29542 0.29771 0.30953 0.31292 0.31976 Eigenvalues --- 0.33556 0.34588 0.34650 0.34999 0.35035 Eigenvalues --- 0.35107 0.35180 0.35409 0.35852 0.35951 Eigenvalues --- 0.35988 0.35998 0.36013 0.36057 0.36176 Eigenvalues --- 0.36444 0.36503 0.36631 0.37107 0.38497 Eigenvalues --- 0.39577 0.40396 0.41802 0.42417 0.42911 Eigenvalues --- 0.43688 0.44327 0.46114 0.46354 0.47042 Eigenvalues --- 0.47269 0.47566 0.47854 0.47988 0.48381 Eigenvalues --- 0.48912 0.50248 0.50456 0.52303 0.52879 Eigenvalues --- 0.53277 0.53636 0.54605 0.56595 0.60641 Eigenvalues --- 0.65261 0.69320 1.29356 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-4.77175920D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.63446396D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001950 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27545 0.00000 0.00000 0.00000 0.00000 3.27545 R2 3.23734 -0.00000 0.00000 0.00000 0.00000 3.23734 R3 2.56532 0.00000 0.00000 0.00000 0.00000 2.56532 R4 2.53478 0.00000 0.00000 0.00000 0.00000 2.53478 R5 2.65006 0.00000 0.00000 0.00000 0.00000 2.65006 R6 1.83392 -0.00000 0.00000 -0.00000 -0.00000 1.83392 R7 2.54774 0.00000 0.00000 0.00000 0.00000 2.54774 R8 2.54093 -0.00000 0.00000 -0.00000 -0.00000 2.54093 R9 2.72097 0.00000 0.00000 0.00000 0.00000 2.72097 R10 2.49165 0.00000 0.00000 0.00000 0.00000 2.49165 R11 2.56303 -0.00000 0.00000 -0.00000 -0.00000 2.56303 R12 2.48691 0.00000 0.00000 -0.00000 -0.00000 2.48691 R13 2.45779 -0.00000 0.00000 -0.00000 -0.00000 2.45779 R14 2.60049 0.00000 0.00000 -0.00000 -0.00000 2.60049 R15 2.18994 -0.00000 0.00000 -0.00000 -0.00000 2.18994 R16 2.03545 0.00000 0.00000 -0.00000 -0.00000 2.03545 R17 2.03596 -0.00000 0.00000 -0.00000 -0.00000 2.03596 R18 2.92436 -0.00000 0.00000 0.00000 0.00000 2.92436 R19 2.05397 0.00000 0.00000 0.00000 0.00000 2.05397 R20 2.05527 0.00000 0.00000 0.00000 0.00000 2.05527 R21 2.95011 -0.00000 0.00000 0.00000 0.00000 2.95011 R22 2.86655 -0.00000 0.00000 -0.00000 -0.00000 2.86655 R23 2.88940 -0.00000 0.00000 -0.00000 -0.00000 2.88940 R24 2.83308 0.00000 0.00000 -0.00000 -0.00000 2.83308 R25 2.06002 0.00000 0.00000 -0.00000 -0.00000 2.06002 R26 2.05621 -0.00000 0.00000 -0.00000 -0.00000 2.05621 R27 2.05719 0.00000 0.00000 0.00000 0.00000 2.05719 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58350 0.00000 0.00000 -0.00000 -0.00000 2.58350 R30 2.03345 0.00000 0.00000 0.00000 0.00000 2.03345 R31 2.77062 -0.00000 0.00000 -0.00000 -0.00000 2.77062 R32 2.69817 0.00000 0.00000 0.00000 0.00000 2.69818 R33 2.64210 -0.00000 0.00000 -0.00000 -0.00000 2.64210 R34 2.64100 -0.00000 0.00000 -0.00000 -0.00000 2.64100 R35 2.61008 0.00000 0.00000 0.00000 0.00000 2.61008 R36 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 R37 2.64216 -0.00000 0.00000 0.00000 0.00000 2.64216 R38 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R39 2.63992 0.00000 0.00000 0.00000 0.00000 2.63992 R40 2.61246 -0.00000 0.00000 -0.00000 -0.00000 2.61246 R41 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R42 2.04052 0.00000 0.00000 0.00000 0.00000 2.04052 R43 2.62831 -0.00000 0.00000 -0.00000 -0.00000 2.62831 R44 2.62607 0.00000 0.00000 0.00000 0.00000 2.62607 R45 2.61276 -0.00000 0.00000 -0.00000 -0.00000 2.61276 R46 2.03734 -0.00000 0.00000 0.00000 0.00000 2.03734 R47 2.61238 -0.00000 0.00000 -0.00000 -0.00000 2.61238 R48 2.62243 0.00000 0.00000 -0.00000 -0.00000 2.62243 R49 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60803 -0.00000 0.00000 -0.00000 -0.00000 2.60803 R51 2.04074 0.00000 0.00000 -0.00000 -0.00000 2.04074 A1 1.56128 0.00000 0.00000 0.00000 0.00000 1.56128 A2 1.86094 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 0.000105 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-9.892471D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901132 8.086317 6.690743 2 9 0 -1.728380 11.014366 3.034114 3 9 0 2.309256 9.219955 -0.088443 4 8 0 1.183032 8.321577 4.465800 5 7 0 1.082080 11.276550 4.991516 6 7 0 2.353275 11.065701 5.388092 7 7 0 2.189078 12.999861 4.228913 8 7 0 -0.473188 7.322526 6.508623 9 7 0 3.562741 4.012944 12.045111 10 6 0 2.973015 12.125826 4.907918 11 6 0 1.006437 12.426908 4.299478 12 6 0 0.044172 10.308595 5.234525 13 6 0 0.064051 9.132856 4.228539 14 6 0 -1.251560 8.307410 4.386440 15 6 0 -1.243509 7.077569 3.477988 16 6 0 -1.419502 7.883121 5.814508 17 6 0 -2.169771 7.365932 8.062223 18 6 0 -0.873560 7.026039 7.791395 19 6 0 2.812849 4.525934 11.325754 20 6 0 0.072011 6.389150 8.713278 21 6 0 -0.186693 6.321808 10.085621 22 6 0 0.705755 5.710530 10.944442 23 6 0 1.886733 5.156798 10.440898 24 6 0 2.159021 5.224926 9.072399 25 6 0 1.257248 5.835865 8.221080 26 6 0 0.181204 9.636757 2.802573 27 6 0 1.215642 9.197581 1.983118 28 6 0 1.303597 9.659263 0.682838 29 6 0 0.394449 10.553030 0.148335 30 6 0 -0.638784 11.002650 0.958315 31 6 0 -0.723228 10.538846 2.255412 32 1 0 4.028586 12.277166 5.059691 33 1 0 0.081353 12.794389 3.887249 34 1 0 1.035053 7.887707 5.321176 35 1 0 -2.084291 8.956757 4.115783 36 1 0 -2.728223 7.215824 8.969690 37 1 0 -1.085653 6.764959 10.490655 38 1 0 0.501107 5.664512 12.004138 39 1 0 3.072535 4.797536 8.685216 40 1 0 1.460667 5.884079 7.161713 41 1 0 1.945505 8.504583 2.369615 42 1 0 0.500692 10.889577 -0.871971 43 1 0 -1.373833 11.707967 0.599918 44 1 0 -0.910540 10.826671 5.195697 45 1 0 0.187939 9.910944 6.236566 46 1 0 -0.383950 6.452760 3.711926 47 1 0 -2.151483 6.493575 3.618077 48 1 0 -1.181160 7.376814 2.433269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829053 0.000000 3 F 8.625001 5.410432 0.000000 4 O 4.656835 4.216297 4.776672 0.000000 5 N 5.378748 3.434945 5.616184 3.003071 0.000000 6 N 6.179192 4.712086 5.779373 3.122548 1.348209 7 N 7.490912 4.551507 5.739486 4.791095 2.185591 8 N 2.551755 5.222777 7.406991 2.813235 4.511627 9 N 9.329698 12.578312 13.263006 9.037327 10.424340 10 C 7.348585 5.181660 5.817928 4.227507 2.074583 11 C 6.310941 3.328010 5.588894 4.112492 1.344605 12 C 3.966598 2.912364 5.886403 2.415819 1.439876 13 C 3.993745 2.859989 4.866710 1.402350 2.492778 14 C 2.842496 3.063291 5.791091 2.435927 3.824629 15 C 3.753276 3.991302 5.470959 2.900247 5.032949 16 C 1.733292 4.198892 7.108840 2.963856 4.295415 17 C 1.713126 6.227984 9.483272 5.008873 5.941104 18 C 2.539030 6.266514 8.776984 4.119171 5.452587 19 C 8.173691 11.466202 12.351977 8.007632 9.417481 20 C 3.976254 7.542343 9.512572 4.796844 6.225627 21 C 4.691148 8.609335 10.869250 6.120262 7.218668 22 C 6.062009 9.830004 11.688107 7.001297 8.158403 23 C 6.750510 10.111409 11.294016 6.798000 8.233748 24 C 6.282117 9.224445 9.995191 5.635827 7.378046 25 C 4.969767 7.914257 9.033657 4.504043 6.329442 26 C 5.198320 2.365994 3.613904 2.345140 2.879578 27 C 6.351730 3.615600 2.342618 2.632899 3.659291 28 C 7.499922 4.069114 1.341349 4.014318 4.607536 29 C 7.729724 3.612056 2.345132 4.923592 4.944968 30 C 6.817914 2.344418 3.600645 4.775942 4.393529 31 C 5.516369 1.357507 4.053282 3.665505 3.360001 32 H 8.261025 6.232197 6.229440 4.908826 3.112520 33 H 6.238648 2.677958 5.791914 4.642679 2.127133 34 H 4.172374 4.758488 5.715108 0.970468 3.405164 35 H 2.838188 2.351688 6.086711 3.346845 4.021723 36 H 2.445660 7.117561 10.556634 6.066764 6.843521 37 H 4.413760 8.606426 11.378477 6.623358 7.435997 38 H 6.758145 10.679554 12.733463 8.021942 9.000521 39 H 7.104836 9.676400 9.854820 5.813136 7.719000 40 H 4.908865 7.316210 8.025767 3.645054 5.825103 41 H 6.506687 4.498666 2.585754 2.238045 3.911990 42 H 8.753589 4.499092 2.583111 5.962552 5.904933 43 H 7.248941 2.555797 4.497688 5.740231 5.050125 44 H 3.702318 2.318735 6.393024 3.345339 2.052953 45 H 3.616337 3.891724 6.706951 2.579129 2.052929 46 H 4.228246 4.803662 5.417890 2.552692 5.201495 47 H 3.541198 4.577945 6.408560 3.896052 5.934570 48 H 4.646266 3.727231 4.683931 3.257786 5.184093 6 7 8 9 10 6 N 0.000000 7 N 2.260892 0.000000 8 N 4.822431 6.672097 0.000000 9 N 9.773438 11.989353 7.608860 0.000000 10 C 1.318526 1.356297 6.124562 10.821560 0.000000 11 C 2.202711 1.316014 5.755374 11.718546 2.080451 12 C 2.434902 3.585358 3.287491 9.919659 3.462243 13 C 3.212631 4.412422 2.960524 9.977632 4.228652 14 C 4.648259 5.820816 2.465669 10.013749 5.718328 15 C 5.700048 6.886225 3.136583 10.290168 6.731172 16 C 4.954240 6.458870 1.300605 8.866872 6.173869 17 C 6.426291 8.089190 2.300859 7.743876 7.684691 18 C 5.701508 7.599841 1.376120 6.844969 7.008453 19 C 8.845088 11.070758 6.467125 1.158867 9.948499 20 C 6.175043 8.263958 2.455389 5.378909 7.470344 21 C 7.143020 9.194657 3.725376 4.819617 8.395177 22 C 7.890830 10.021623 4.864661 3.500805 9.095939 23 C 7.788687 10.009686 5.071724 2.586678 8.964442 24 C 6.908437 9.160234 4.231004 3.503762 8.101106 25 C 6.047998 8.254002 2.852556 4.823023 7.313311 26 C 3.666698 4.168510 4.417998 11.335192 4.292103 27 C 4.046965 4.522002 5.181523 11.559976 4.496380 28 C 5.021882 4.951598 6.523579 12.887432 5.169351 29 C 5.617373 5.085154 7.186252 13.940735 5.637049 30 C 5.345962 4.762611 6.661581 13.763206 5.468636 31 C 4.422231 4.293347 5.338262 12.521787 4.818351 32 H 2.093362 2.143891 6.849367 10.830996 1.077111 33 H 3.225294 2.145101 6.092652 12.481368 3.138543 34 H 3.441196 5.353404 2.001062 8.161758 4.678475 35 H 5.075274 5.883976 3.315426 10.918081 6.020534 36 H 7.312388 8.950413 3.339673 7.700187 8.550452 37 H 7.507247 9.423762 4.067256 5.621164 8.739487 38 H 8.739304 10.821771 5.822279 3.478930 9.910361 39 H 7.118866 9.376421 4.866752 3.484937 8.245103 40 H 5.549025 7.730864 2.497088 5.636261 6.806335 41 H 3.979548 4.870712 4.937481 10.789138 4.540061 42 H 6.530810 5.772605 8.255027 14.950427 6.406857 43 H 6.101676 5.247183 7.413235 14.648399 6.134212 44 H 3.278207 3.907053 3.767504 10.646671 4.105194 45 H 2.596546 4.192450 2.685332 8.939513 3.798375 46 H 5.619711 7.053530 2.930183 9.537874 6.699499 47 H 6.658088 7.845085 3.443704 10.479542 7.723110 48 H 5.901787 6.797169 4.136748 11.234221 6.777475 11 12 13 14 15 11 C 0.000000 12 C 2.507493 0.000000 13 C 3.426938 1.547504 0.000000 14 C 4.698551 2.530398 1.561130 0.000000 15 C 5.861104 3.896547 2.548969 1.529006 0.000000 16 C 5.369032 2.891652 2.505607 1.499201 2.477744 17 C 7.061164 4.642918 4.775889 3.903956 4.685758 18 C 6.700543 4.260868 4.244024 3.657666 4.329549 19 C 10.726466 8.843518 8.896633 8.886679 9.195233 20 C 7.537195 5.240663 5.257459 4.914579 5.441762 21 C 8.495603 6.283383 6.501560 6.128395 6.734155 22 C 9.452814 7.360913 7.564883 7.319990 7.836859 23 C 9.557535 7.552640 7.597671 7.512104 7.872096 24 C 8.716523 6.711599 6.566871 6.564449 6.804920 25 C 7.673573 5.513292 5.313592 5.206450 5.503866 26 C 3.272106 2.526764 1.516911 2.515673 3.005901 27 C 3.979679 3.630199 2.524335 3.557450 3.574425 28 C 4.563797 4.767142 3.792832 4.698192 4.578839 29 C 4.595425 5.104094 4.332911 5.070867 5.084125 30 C 3.987309 4.385671 3.832032 4.403618 4.703266 31 C 3.276389 3.084969 2.547518 3.130451 3.707537 32 H 3.119892 4.447628 5.127869 6.640194 7.571829 33 H 1.077384 2.827668 3.677446 4.707317 5.882584 34 H 4.652852 2.617261 1.920181 2.505690 3.040644 35 H 4.650624 2.758515 2.158495 1.090113 2.155236 36 H 7.931833 5.585952 5.826690 4.937436 5.690543 37 H 8.646687 6.439003 6.792853 6.298263 7.021406 38 H 10.263876 8.222162 8.525278 8.251428 8.816782 39 H 9.039401 7.172867 6.907094 7.035374 7.137367 40 H 7.155929 5.029598 4.594409 4.575024 4.723009 41 H 4.471113 3.882942 2.718491 3.785193 3.665334 42 H 5.418768 6.151037 5.412202 6.114643 6.041175 43 H 4.457500 5.044657 4.676067 5.090824 5.453518 44 H 2.653068 1.086915 2.180420 2.667933 4.137289 45 H 3.279074 1.087603 2.157068 2.840148 4.205569 46 H 6.161886 4.167621 2.765955 2.155793 1.088097 47 H 6.755828 4.689156 3.499580 2.165697 1.088619 48 H 5.811348 4.236014 2.803075 2.164681 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.425409 0.000000 18 C 2.222774 1.367128 0.000000 19 C 7.717339 6.598691 5.686108 0.000000 20 C 3.586004 2.530526 1.466151 4.220047 0.000000 21 C 4.711679 3.019426 2.496237 3.709493 1.398137 22 C 5.962641 4.395019 3.763841 2.447143 2.416661 23 C 6.306148 5.195536 4.258303 1.427813 2.792236 24 C 5.521384 4.933843 3.752536 2.448201 2.416609 25 C 4.140995 3.756434 2.478202 3.711443 1.397559 26 C 3.835265 6.192548 5.728588 10.280597 6.745021 27 C 4.832323 7.195240 6.543428 10.566939 7.381750 28 C 6.074866 8.472248 7.887045 11.912203 8.757763 29 C 6.521070 8.908560 8.512572 12.927074 9.528909 30 C 5.824397 8.126201 7.909459 12.702181 9.051467 31 C 4.494980 6.773399 6.558165 11.442467 7.717281 32 H 7.039819 8.459022 7.685544 10.041074 7.979469 33 H 5.485203 7.208753 7.030511 11.452501 8.019834 34 H 2.503645 4.249292 3.238403 7.107533 3.831381 35 H 2.116673 4.255869 4.324774 9.777415 5.690273 36 H 3.480403 1.076056 2.205487 6.594696 2.930946 37 H 4.819553 2.726492 2.720138 4.572629 2.154179 38 H 6.849998 5.056393 4.635802 2.664716 3.396907 39 H 6.159561 5.870822 4.619177 2.667142 3.396641 40 H 3.755862 4.023293 2.673796 4.583906 2.142620 41 H 4.855592 7.116025 6.287203 9.838412 6.944573 42 H 7.578584 9.968314 9.584854 13.950861 10.597859 43 H 6.467108 8.670224 8.595817 13.570315 9.808511 44 H 3.050649 4.666835 4.602589 9.546754 5.747206 45 H 2.621844 3.920320 3.444844 7.860554 4.307038 46 H 2.745752 4.790420 4.148546 8.479537 5.022496 47 H 2.700175 4.528993 4.396953 9.376806 5.560207 48 H 3.427234 5.715120 5.378399 10.156570 6.479540 21 22 23 24 25 21 C 0.000000 22 C 1.381194 0.000000 23 C 2.404696 1.398172 0.000000 24 C 2.780673 2.419161 1.396987 0.000000 25 C 2.407824 2.781466 2.405197 1.382456 0.000000 26 C 8.010432 9.054305 9.017919 7.917495 6.705585 27 C 8.711324 9.629374 9.397464 8.181067 7.086257 28 C 10.088206 11.011377 10.762527 9.527845 8.452551 29 C 10.816220 11.836496 11.716786 10.542359 9.389637 30 C 10.267540 11.381434 11.422416 10.346408 9.112539 31 C 8.909740 10.042603 10.138073 9.111335 7.850447 32 H 8.859732 9.422962 9.178484 8.326536 7.691883 33 H 8.965823 10.018728 10.224603 9.407405 8.281660 34 H 5.161844 6.039011 5.864706 4.735544 3.559336 35 H 6.795793 8.059338 8.379487 7.516668 6.144861 36 H 2.916152 4.237660 5.263256 5.278199 4.283536 37 H 1.081002 2.127648 3.379902 3.861485 3.391662 38 H 2.141451 1.080256 2.149756 3.396617 3.861688 39 H 3.860971 3.396955 2.148863 1.080315 2.142152 40 H 3.384470 3.861224 3.385783 2.138435 1.079798 41 H 8.297441 9.103371 8.738233 7.465189 6.468029 42 H 11.891419 12.903186 12.758012 11.564118 10.430531 43 H 10.972629 12.136850 12.263523 11.238052 9.974281 44 H 6.687983 7.863548 8.214885 7.471986 6.225785 45 H 5.276123 6.330538 6.569948 5.821158 4.657036 46 H 6.378091 7.351711 7.219043 6.058791 4.838033 47 H 6.761585 7.902696 8.040214 7.066792 5.765385 48 H 7.788485 8.875642 8.857909 7.737278 6.466770 26 27 28 29 30 26 C 0.000000 27 C 1.390843 0.000000 28 C 2.398656 1.382612 0.000000 29 C 2.816027 2.424465 1.382412 0.000000 30 C 2.437075 2.783414 2.377692 1.387730 0.000000 31 C 1.389658 2.373258 2.711951 2.385199 1.380110 32 H 5.183502 5.182837 5.782372 6.348308 6.342714 33 H 3.340230 4.224850 4.646628 4.370492 3.508216 34 H 3.183017 3.590406 4.972395 5.854281 5.615973 35 H 2.705437 3.936473 4.874056 4.942963 4.030481 36 H 7.235953 8.263996 9.534039 9.935005 9.104281 37 H 8.304141 9.142855 10.501371 11.113225 10.441418 38 H 10.027455 10.649600 12.032201 12.824548 12.320928 39 H 8.147597 8.229615 9.529092 10.638430 10.582170 40 H 5.892513 6.152819 7.500167 8.492549 8.312016 41 H 2.140567 1.078112 2.142557 3.396468 3.861432 42 H 3.895370 3.394929 2.139103 1.079619 2.158967 43 H 3.399962 3.862727 3.372343 2.159775 1.079916 44 H 2.887013 4.182732 5.160537 5.220511 4.249732 45 H 3.444928 4.433607 5.670267 6.125477 5.453001 46 H 3.359190 3.616838 4.722802 5.487923 5.324361 47 H 3.998259 4.617605 5.529448 5.916085 5.449253 48 H 2.664538 3.043434 3.801000 4.218035 3.951753 31 32 33 34 35 31 C 0.000000 32 H 5.784935 0.000000 33 H 2.897882 4.150035 0.000000 34 H 4.418031 5.319489 5.200117 0.000000 35 H 2.795797 7.020210 4.412445 3.510861 0.000000 36 H 7.755257 9.303749 8.052658 5.284442 5.196721 37 H 9.066025 9.275518 9.017810 5.699251 6.814708 38 H 10.967944 10.217419 10.811809 7.063262 8.930246 39 H 9.418749 8.366799 9.793739 5.001725 8.048086 40 H 7.106901 7.203073 7.770264 2.753770 5.593368 41 H 3.357589 5.080169 4.917389 3.149789 4.415067 42 H 3.376613 7.039607 5.143378 6.903031 5.941012 43 H 2.128566 7.028492 3.755586 6.533559 4.520533 44 H 2.960271 5.149505 2.562772 3.526838 2.457740 45 H 4.132078 4.662039 3.720875 2.376768 3.251342 46 H 4.351166 7.430387 6.361093 2.581149 3.053565 47 H 4.501221 8.586119 6.690163 3.872747 2.513860 48 H 3.199966 7.619252 5.749619 3.675952 2.478451 36 37 38 39 40 36 H 0.000000 37 H 2.283561 0.000000 38 H 4.694999 2.453451 0.000000 39 H 6.291092 4.941750 4.287089 0.000000 40 H 4.752802 4.282704 4.941462 2.469768 0.000000 41 H 8.189360 8.841125 10.147724 7.409400 5.483275 42 H 10.990025 12.191728 13.895880 11.621840 9.514024 43 H 9.595145 11.060880 13.042047 11.528065 9.220044 44 H 5.530390 6.675684 8.659994 8.024469 5.823835 45 H 4.820543 5.442107 7.169041 6.361110 4.323352 46 H 5.807062 6.822098 8.376481 6.278588 3.953105 47 H 5.430841 6.960027 8.834568 7.472805 5.096712 48 H 6.718938 8.081148 9.867296 7.989583 5.618335 41 42 43 44 45 41 H 0.000000 42 H 4.275929 0.000000 43 H 4.940800 2.519933 0.000000 44 H 4.640670 6.229938 4.702394 0.000000 45 H 4.474393 7.182398 6.118842 1.768791 0.000000 46 H 3.382031 6.440501 6.187218 4.648653 4.319710 47 H 4.731609 6.820514 6.074859 4.775411 4.899775 48 H 3.324447 5.108106 4.707142 4.427839 4.770882 46 47 48 46 H 0.000000 47 H 1.770494 0.000000 48 H 1.767593 1.767883 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393427 0.0703516 0.0656440 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.7055421720 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.6657196229 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65150.chk" B after Tr= 0.000024 0.000003 -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= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2775 1538. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2562 2451. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54787844 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 -0.000000380 0.000000566 -0.000000492 2 9 0.000001013 0.000000994 0.000000274 3 9 0.000001139 0.000000705 0.000000339 4 8 0.000000208 -0.000000204 0.000000192 5 7 0.000000646 0.000000314 0.000001130 6 7 0.000000616 -0.000000553 0.000000496 7 7 0.000001488 0.000000170 0.000001712 8 7 -0.000000610 0.000000162 -0.000000428 9 7 -0.000002200 -0.000002228 -0.000000601 10 6 0.000001051 -0.000000665 0.000001165 11 6 0.000000945 -0.000000715 0.000000595 12 6 0.000000564 0.000000024 0.000000439 13 6 0.000000153 0.000000658 0.000000010 14 6 0.000000255 0.000000630 -0.000000387 15 6 -0.000000101 0.000000906 -0.000000476 16 6 0.000000094 0.000000100 -0.000000316 17 6 -0.000000743 0.000000003 -0.000000692 18 6 -0.000000730 -0.000000255 -0.000000507 19 6 -0.000001836 -0.000001928 -0.000000542 20 6 -0.000001001 -0.000000680 -0.000000502 21 6 -0.000001195 -0.000000961 -0.000000592 22 6 -0.000001424 -0.000001403 -0.000000720 23 6 -0.000001612 -0.000001505 -0.000000470 24 6 -0.000001412 -0.000001218 -0.000000312 25 6 -0.000001077 -0.000000832 -0.000000453 26 6 0.000000735 0.000000619 0.000000173 27 6 0.000000718 0.000000488 0.000000356 28 6 0.000000768 0.000000930 0.000000582 29 6 0.000001426 0.000001155 0.000000336 30 6 0.000001275 0.000001217 0.000000507 31 6 0.000000945 0.000001056 0.000000352 32 1 0.000001018 -0.000000767 0.000001423 33 1 0.000001263 0.000000529 0.000000809 34 1 -0.000000122 -0.000000057 -0.000000091 35 1 0.000000263 0.000000954 -0.000000267 36 1 -0.000000837 -0.000000038 -0.000000750 37 1 -0.000001230 -0.000000807 -0.000000611 38 1 -0.000001706 -0.000001544 -0.000000645 39 1 -0.000001407 -0.000001364 -0.000000415 40 1 -0.000000895 -0.000000629 -0.000000430 41 1 0.000000441 0.000000352 0.000000208 42 1 0.000001537 0.000001385 0.000000553 43 1 0.000001495 0.000001534 0.000000463 44 1 0.000000539 0.000000414 0.000000242 45 1 0.000000210 -0.000000141 0.000000269 46 1 -0.000000254 0.000000575 -0.000000587 47 1 -0.000000243 0.000001017 -0.000000840 48 1 0.000000210 0.000001034 -0.000000502 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002228 RMS 0.000000870 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 0.000000085 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 24 DE= 1.82D-12 DEPred=-9.89D-12 R=-1.84D-01 Trust test=-1.84D-01 RLast= 6.83D-05 DXMaxT set to 6.31D-02 ITU= -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 ITU= 1 -1 0 0 Eigenvalues --- 0.00148 0.00180 0.00356 0.00461 0.00709 Eigenvalues --- 0.00892 0.01125 0.01343 0.01693 0.01747 Eigenvalues --- 0.01841 0.01871 0.01935 0.02109 0.02123 Eigenvalues --- 0.02183 0.02191 0.02217 0.02229 0.02229 Eigenvalues --- 0.02252 0.02256 0.02262 0.02267 0.02282 Eigenvalues --- 0.02300 0.02308 0.02315 0.02329 0.02396 Eigenvalues --- 0.02438 0.02562 0.02591 0.03731 0.04587 Eigenvalues --- 0.04943 0.05004 0.05364 0.05566 0.05608 Eigenvalues --- 0.05714 0.05963 0.06455 0.06738 0.07332 Eigenvalues --- 0.07611 0.08147 0.08291 0.09523 0.12772 Eigenvalues --- 0.15428 0.15725 0.15865 0.15953 0.15998 Eigenvalues --- 0.15999 0.16001 0.16003 0.16006 0.16011 Eigenvalues --- 0.16026 0.16153 0.16246 0.16594 0.17040 Eigenvalues --- 0.18983 0.19775 0.20808 0.22041 0.22370 Eigenvalues --- 0.22682 0.22963 0.23475 0.23645 0.24247 Eigenvalues --- 0.24406 0.24633 0.24877 0.24994 0.25025 Eigenvalues --- 0.25174 0.25850 0.26051 0.26106 0.27034 Eigenvalues --- 0.29568 0.29812 0.30973 0.31283 0.32095 Eigenvalues --- 0.33561 0.34595 0.34645 0.34999 0.35038 Eigenvalues --- 0.35106 0.35168 0.35421 0.35852 0.35951 Eigenvalues --- 0.35989 0.36000 0.36013 0.36055 0.36178 Eigenvalues --- 0.36443 0.36503 0.36638 0.37124 0.38620 Eigenvalues --- 0.39569 0.40405 0.41747 0.42393 0.42914 Eigenvalues --- 0.43716 0.44378 0.46115 0.46494 0.47056 Eigenvalues --- 0.47269 0.47578 0.47838 0.47966 0.48423 Eigenvalues --- 0.48947 0.50208 0.50410 0.52564 0.52892 Eigenvalues --- 0.53257 0.53658 0.54630 0.56682 0.60709 Eigenvalues --- 0.65522 0.69680 1.29435 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-1.40375025D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.21224 0.78776 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001622 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27545 0.00000 -0.00000 0.00000 0.00000 3.27545 R2 3.23734 -0.00000 -0.00000 -0.00000 -0.00000 3.23734 R3 2.56532 -0.00000 -0.00000 0.00000 -0.00000 2.56532 R4 2.53478 0.00000 -0.00000 0.00000 0.00000 2.53478 R5 2.65006 0.00000 -0.00000 0.00000 0.00000 2.65006 R6 1.83392 -0.00000 0.00000 -0.00000 -0.00000 1.83392 R7 2.54774 -0.00000 -0.00000 0.00000 0.00000 2.54774 R8 2.54093 -0.00000 0.00000 -0.00000 -0.00000 2.54093 R9 2.72097 -0.00000 -0.00000 0.00000 0.00000 2.72097 R10 2.49165 -0.00000 -0.00000 0.00000 -0.00000 2.49165 R11 2.56303 -0.00000 0.00000 -0.00000 0.00000 2.56303 R12 2.48691 0.00000 0.00000 0.00000 0.00000 2.48691 R13 2.45779 -0.00000 0.00000 -0.00000 -0.00000 2.45779 R14 2.60049 -0.00000 0.00000 0.00000 0.00000 2.60049 R15 2.18994 -0.00000 0.00000 -0.00000 -0.00000 2.18994 R16 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R17 2.03596 0.00000 0.00000 -0.00000 0.00000 2.03596 R18 2.92436 -0.00000 -0.00000 -0.00000 -0.00000 2.92436 R19 2.05397 0.00000 -0.00000 0.00000 0.00000 2.05397 R20 2.05527 -0.00000 -0.00000 0.00000 -0.00000 2.05527 R21 2.95011 -0.00000 -0.00000 -0.00000 -0.00000 2.95011 R22 2.86655 -0.00000 0.00000 -0.00000 -0.00000 2.86655 R23 2.88940 -0.00000 0.00000 -0.00000 0.00000 2.88940 R24 2.83308 0.00000 0.00000 -0.00000 0.00000 2.83308 R25 2.06002 0.00000 0.00000 0.00000 0.00000 2.06002 R26 2.05621 -0.00000 0.00000 -0.00000 0.00000 2.05621 R27 2.05719 0.00000 -0.00000 0.00000 0.00000 2.05719 R28 2.05700 0.00000 -0.00000 0.00000 -0.00000 2.05700 R29 2.58350 0.00000 0.00000 0.00000 0.00000 2.58350 R30 2.03345 -0.00000 -0.00000 0.00000 -0.00000 2.03345 R31 2.77062 -0.00000 0.00000 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3.14038 D97 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D98 -3.13370 -0.00000 0.00000 -0.00000 0.00000 -3.13370 D99 3.13956 0.00000 0.00000 0.00000 0.00000 3.13956 D100 0.00539 -0.00000 0.00000 -0.00000 0.00000 0.00539 D101 3.13400 -0.00000 -0.00000 0.00000 -0.00000 3.13400 D102 -0.01415 -0.00000 -0.00000 0.00000 -0.00000 -0.01415 D103 -0.00351 -0.00000 0.00000 -0.00000 0.00000 -0.00351 D104 3.13152 -0.00000 0.00000 -0.00000 0.00000 3.13152 D105 0.03078 0.00000 0.00000 -0.00000 0.00000 0.03078 D106 -3.13430 0.00000 0.00000 -0.00000 0.00000 -3.13430 D107 -3.11498 -0.00000 -0.00000 0.00000 -0.00000 -3.11498 D108 0.00313 0.00000 -0.00000 0.00000 0.00000 0.00313 D109 -3.14026 0.00000 0.00000 0.00000 0.00000 -3.14026 D110 -0.00066 0.00000 -0.00000 0.00000 -0.00000 -0.00066 D111 0.00795 0.00000 -0.00000 0.00000 -0.00000 0.00795 D112 -3.13564 0.00000 -0.00000 0.00000 -0.00000 -3.13564 D113 -3.13826 -0.00000 -0.00000 0.00000 -0.00000 -3.13826 D114 -0.00363 -0.00000 -0.00000 0.00000 0.00000 -0.00363 D115 0.00534 -0.00000 0.00000 0.00000 0.00000 0.00534 D116 3.13996 0.00000 0.00000 0.00000 0.00000 3.13996 D117 -0.00564 -0.00000 -0.00000 0.00000 -0.00000 -0.00564 D118 3.13151 0.00000 0.00000 -0.00000 0.00000 3.13151 D119 -3.14016 -0.00000 -0.00000 0.00000 -0.00000 -3.14016 D120 -0.00302 -0.00000 0.00000 -0.00000 0.00000 -0.00302 D121 3.11986 0.00000 0.00000 -0.00000 0.00000 3.11986 D122 0.00151 0.00000 0.00000 -0.00000 -0.00000 0.00151 D123 -0.01739 0.00000 0.00000 -0.00000 0.00000 -0.01739 D124 -3.13574 -0.00000 -0.00000 -0.00000 -0.00000 -3.13574 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000100 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-2.491825D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901136 8.086312 6.690743 2 9 0 -1.728379 11.014370 3.034115 3 9 0 2.309248 9.219946 -0.088447 4 8 0 1.183029 8.321576 4.465800 5 7 0 1.082087 11.276547 4.991515 6 7 0 2.353279 11.065693 5.388096 7 7 0 2.189095 12.999851 4.228912 8 7 0 -0.473189 7.322532 6.508626 9 7 0 3.562747 4.012955 12.045112 10 6 0 2.973026 12.125815 4.907922 11 6 0 1.006452 12.426903 4.299472 12 6 0 0.044174 10.308597 5.234524 13 6 0 0.064049 9.132857 4.228539 14 6 0 -1.251563 8.307414 4.386442 15 6 0 -1.243517 7.077573 3.477990 16 6 0 -1.419504 7.883124 5.814510 17 6 0 -2.169775 7.365926 8.062222 18 6 0 -0.873562 7.026038 7.791396 19 6 0 2.812854 4.525943 11.325754 20 6 0 0.072009 6.389151 8.713279 21 6 0 -0.186706 6.321783 10.085618 22 6 0 0.705743 5.710508 10.944439 23 6 0 1.886736 5.156804 10.440898 24 6 0 2.159036 5.224957 9.072403 25 6 0 1.257261 5.835893 8.221085 26 6 0 0.181202 9.636757 2.802572 27 6 0 1.215637 9.197578 1.983116 28 6 0 1.303591 9.659258 0.682835 29 6 0 0.394444 10.553027 0.148333 30 6 0 -0.638787 11.002650 0.958314 31 6 0 -0.723229 10.538848 2.255412 32 1 0 4.028597 12.277151 5.059699 33 1 0 0.081371 12.794387 3.887239 34 1 0 1.035050 7.887708 5.321177 35 1 0 -2.084294 8.956763 4.115787 36 1 0 -2.728229 7.215815 8.969688 37 1 0 -1.085679 6.764911 10.490650 38 1 0 0.501085 5.664469 12.004132 39 1 0 3.072562 4.797590 8.685223 40 1 0 1.460690 5.884127 7.161720 41 1 0 1.945499 8.504578 2.369613 42 1 0 0.500685 10.889572 -0.871974 43 1 0 -1.373835 11.707968 0.599917 44 1 0 -0.910536 10.826677 5.195694 45 1 0 0.187939 9.910946 6.236565 46 1 0 -0.383958 6.452763 3.711925 47 1 0 -2.151491 6.493581 3.618081 48 1 0 -1.181170 7.376819 2.433271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829059 0.000000 3 F 8.625001 5.410432 0.000000 4 O 4.656837 4.216297 4.776672 0.000000 5 N 5.378759 3.434948 5.616186 3.003068 0.000000 6 N 6.179198 4.712091 5.779381 3.122546 1.348209 7 N 7.490924 4.551514 5.739486 4.791090 2.185591 8 N 2.551755 5.222777 7.406990 2.813235 4.511624 9 N 9.329699 12.578310 13.263003 9.037325 10.424331 10 C 7.348593 5.181667 5.817936 4.227504 2.074583 11 C 6.310955 3.328014 5.588889 4.112487 1.344605 12 C 3.966608 2.912363 5.886403 2.415819 1.439876 13 C 3.993749 2.859989 4.866710 1.402350 2.492778 14 C 2.842495 3.063291 5.791090 2.435927 3.824629 15 C 3.753271 3.991301 5.470957 2.900248 5.032949 16 C 1.733292 4.198893 7.108839 2.963856 4.295416 17 C 1.713126 6.227989 9.483272 5.008875 5.941112 18 C 2.539030 6.266517 8.776983 4.119172 5.452589 19 C 8.173692 11.466201 12.351974 8.007630 9.417473 20 C 3.976255 7.542344 9.512571 4.796844 6.225626 21 C 4.691148 8.609345 10.869257 6.120270 7.218685 22 C 6.062009 9.830012 11.688112 7.001303 8.158415 23 C 6.750511 10.111408 11.294014 6.797999 8.233741 24 C 6.282118 9.224436 9.995183 5.635817 7.378022 25 C 4.969768 7.914248 9.033649 4.504031 6.329417 26 C 5.198323 2.365994 3.613904 2.345140 2.879579 27 C 6.351731 3.615600 2.342618 2.632899 3.659291 28 C 7.499923 4.069114 1.341349 4.014318 4.607538 29 C 7.729726 3.612056 2.345132 4.923592 4.944972 30 C 6.817917 2.344418 3.600645 4.775942 4.393533 31 C 5.516373 1.357507 4.053282 3.665505 3.360004 32 H 8.261031 6.232205 6.229452 4.908823 3.112520 33 H 6.238666 2.677961 5.791903 4.642673 2.127133 34 H 4.172376 4.758488 5.715108 0.970468 3.405160 35 H 2.838189 2.351688 6.086711 3.346845 4.021724 36 H 2.445660 7.117566 10.556634 6.066767 6.843531 37 H 4.413760 8.606444 11.378489 6.623373 7.436031 38 H 6.758145 10.679567 12.733473 8.021952 9.000543 39 H 7.104837 9.676384 9.854804 5.813119 7.718961 40 H 4.908866 7.316193 8.025750 3.645030 5.825060 41 H 6.506688 4.498666 2.585754 2.238046 3.911989 42 H 8.753591 4.499092 2.583111 5.962552 5.904937 43 H 7.248945 2.555797 4.497688 5.740231 5.050129 44 H 3.702332 2.318733 6.393023 3.345339 2.052953 45 H 3.616345 3.891723 6.706952 2.579130 2.052929 46 H 4.228242 4.803660 5.417886 2.552692 5.201493 47 H 3.541188 4.577945 6.408558 3.896052 5.934570 48 H 4.646261 3.727228 4.683929 3.257787 5.184094 6 7 8 9 10 6 N 0.000000 7 N 2.260892 0.000000 8 N 4.822423 6.672092 0.000000 9 N 9.773422 11.989337 7.608860 0.000000 10 C 1.318526 1.356297 6.124555 10.821540 0.000000 11 C 2.202711 1.316014 5.755372 11.718536 2.080451 12 C 2.434902 3.585358 3.287490 9.919656 3.462242 13 C 3.212632 4.412422 2.960524 9.977630 4.228653 14 C 4.648258 5.820817 2.465669 10.013750 5.718328 15 C 5.700048 6.886224 3.136585 10.290172 6.731172 16 C 4.954238 6.458871 1.300605 8.866873 6.173868 17 C 6.426294 8.089199 2.300859 7.743877 7.684697 18 C 5.701506 7.599843 1.376120 6.844969 7.008451 19 C 8.845073 11.070744 6.467125 1.158867 9.948481 20 C 6.175037 8.263955 2.455389 5.378910 7.470338 21 C 7.143033 9.194675 3.725378 4.819616 8.395191 22 C 7.890838 10.021635 4.864662 3.500805 9.095948 23 C 7.788674 10.009675 5.071724 2.586678 8.964428 24 C 6.908404 9.160202 4.231002 3.503762 8.101069 25 C 6.047966 8.253972 2.852554 4.823023 7.313276 26 C 3.666703 4.168511 4.417997 11.335190 4.292108 27 C 4.046971 4.522002 5.181522 11.559974 4.496385 28 C 5.021891 4.951600 6.523578 12.887430 5.169359 29 C 5.617382 5.085160 7.186251 13.940732 5.637059 30 C 5.345970 4.762619 6.661580 13.763204 5.468646 31 C 4.422237 4.293353 5.338262 12.521785 4.818359 32 H 2.093362 2.143891 6.849359 10.830971 1.077111 33 H 3.225294 2.145101 6.092651 12.481362 3.138543 34 H 3.441191 5.353398 2.001061 8.161757 4.678469 35 H 5.075274 5.883980 3.315426 10.918081 6.020536 36 H 7.312393 8.950425 3.339673 7.700189 8.550459 37 H 7.507278 9.423799 4.067260 5.621164 8.739521 38 H 8.739323 10.821795 5.822281 3.478930 9.910382 39 H 7.118816 9.376370 4.866750 3.484937 8.245047 40 H 5.548971 7.730813 2.497084 5.636261 6.806279 41 H 3.979552 4.870709 4.937481 10.789136 4.540064 42 H 6.530819 5.772612 8.255027 14.950424 6.406869 43 H 6.101684 5.247193 7.413235 14.648397 6.134224 44 H 3.278206 3.907053 3.767506 10.646670 4.105195 45 H 2.596544 4.192450 2.685330 8.939510 3.798374 46 H 5.619710 7.053527 2.930187 9.537879 6.699497 47 H 6.658087 7.845086 3.443706 10.479546 7.723110 48 H 5.901789 6.797169 4.136751 11.234225 6.777478 11 12 13 14 15 11 C 0.000000 12 C 2.507493 0.000000 13 C 3.426936 1.547503 0.000000 14 C 4.698551 2.530398 1.561129 0.000000 15 C 5.861102 3.896547 2.548969 1.529006 0.000000 16 C 5.369034 2.891653 2.505608 1.499201 2.477743 17 C 7.061176 4.642926 4.775892 3.903956 4.685754 18 C 6.700547 4.260872 4.244026 3.657666 4.329549 19 C 10.726457 8.843515 8.896631 8.886679 9.195236 20 C 7.537195 5.240665 5.257459 4.914580 5.441763 21 C 8.495622 6.283399 6.501569 6.128398 6.734153 22 C 9.452829 7.360926 7.564890 7.319993 7.836858 23 C 9.557528 7.552638 7.597671 7.512104 7.872099 24 C 8.716498 6.711584 6.566862 6.564447 6.804926 25 C 7.673549 5.513275 5.313582 5.206448 5.503872 26 C 3.272104 2.526764 1.516911 2.515673 3.005899 27 C 3.979674 3.630199 2.524335 3.557449 3.574423 28 C 4.563793 4.767142 3.792832 4.698191 4.578836 29 C 4.595424 5.104094 4.332911 5.070866 5.084123 30 C 3.987310 4.385672 3.832032 4.403618 4.703263 31 C 3.276390 3.084969 2.547518 3.130451 3.707535 32 H 3.119892 4.447628 5.127870 6.640194 7.571829 33 H 1.077384 2.827668 3.677442 4.707317 5.882581 34 H 4.652847 2.617260 1.920181 2.505690 3.040645 35 H 4.650626 2.758515 2.158494 1.090113 2.155236 36 H 7.931847 5.585962 5.826694 4.937436 5.690539 37 H 8.646725 6.439032 6.792870 6.298269 7.021401 38 H 10.263902 8.222182 8.525289 8.251432 8.816779 39 H 9.039360 7.172842 6.907078 7.035371 7.137376 40 H 7.155886 5.029567 4.594389 4.575020 4.723020 41 H 4.471106 3.882942 2.718491 3.785192 3.665333 42 H 5.418768 6.151037 5.412202 6.114643 6.041172 43 H 4.457504 5.044657 4.676067 5.090824 5.453516 44 H 2.653070 1.086915 2.180420 2.667935 4.137290 45 H 3.279075 1.087603 2.157067 2.840147 4.205568 46 H 6.161882 4.167621 2.765954 2.155793 1.088097 47 H 6.755828 4.689157 3.499580 2.165697 1.088619 48 H 5.811346 4.236014 2.803075 2.164681 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.425409 0.000000 18 C 2.222774 1.367128 0.000000 19 C 7.717339 6.598692 5.686108 0.000000 20 C 3.586004 2.530526 1.466151 4.220047 0.000000 21 C 4.711681 3.019425 2.496237 3.709493 1.398137 22 C 5.962642 4.395019 3.763842 2.447143 2.416661 23 C 6.306149 5.195537 4.258303 1.427813 2.792236 24 C 5.521383 4.933845 3.752536 2.448201 2.416609 25 C 4.140993 3.756437 2.478202 3.711443 1.397559 26 C 3.835265 6.192551 5.728590 10.280595 6.745022 27 C 4.832322 7.195241 6.543428 10.566937 7.381750 28 C 6.074865 8.472249 7.887045 11.912201 8.757763 29 C 6.521070 8.908562 8.512573 12.927072 9.528910 30 C 5.824397 8.126204 7.909460 12.702179 9.051468 31 C 4.494980 6.773402 6.558167 11.442466 7.717281 32 H 7.039817 8.459025 7.685540 10.041051 7.979459 33 H 5.485207 7.208768 7.030518 11.452496 8.019837 34 H 2.503645 4.249294 3.238404 7.107532 3.831381 35 H 2.116673 4.255869 4.324774 9.777415 5.690273 36 H 3.480403 1.076056 2.205487 6.594699 2.930947 37 H 4.819556 2.726489 2.720139 4.572629 2.154179 38 H 6.850000 5.056392 4.635802 2.664716 3.396907 39 H 6.159559 5.870824 4.619177 2.667142 3.396641 40 H 3.755860 4.023296 2.673796 4.583905 2.142620 41 H 4.855591 7.116025 6.287203 9.838410 6.944573 42 H 7.578584 9.968315 9.584854 13.950859 10.597859 43 H 6.467109 8.670228 8.595819 13.570314 9.808512 44 H 3.050654 4.666848 4.602596 9.546754 5.747211 45 H 2.621844 3.920328 3.444848 7.860552 4.307039 46 H 2.745752 4.790417 4.148547 8.479542 5.022499 47 H 2.700174 4.528986 4.396951 9.376809 5.560207 48 H 3.427234 5.715117 5.378399 10.156573 6.479541 21 22 23 24 25 21 C 0.000000 22 C 1.381194 0.000000 23 C 2.404696 1.398172 0.000000 24 C 2.780673 2.419161 1.396987 0.000000 25 C 2.407824 2.781466 2.405197 1.382456 0.000000 26 C 8.010441 9.054312 9.017918 7.917486 6.705575 27 C 8.711332 9.629380 9.397463 8.181058 7.086248 28 C 10.088214 11.011383 10.762525 9.527836 8.452542 29 C 10.816228 11.836503 11.716785 10.542350 9.389628 30 C 10.267549 11.381441 11.422415 10.346399 9.112530 31 C 8.909749 10.042610 10.138072 9.111326 7.850438 32 H 8.859743 9.422968 9.178465 8.326493 7.691844 33 H 8.965844 10.018745 10.224601 9.407384 8.281640 34 H 5.161852 6.039017 5.864705 4.735535 3.559324 35 H 6.795796 8.059340 8.379486 7.516666 6.144858 36 H 2.916150 4.237659 5.263258 5.278203 4.283540 37 H 1.081002 2.127648 3.379902 3.861484 3.391662 38 H 2.141451 1.080256 2.149756 3.396617 3.861688 39 H 3.860971 3.396955 2.148863 1.080315 2.142152 40 H 3.384470 3.861224 3.385782 2.138434 1.079798 41 H 8.297447 9.103377 8.738232 7.465180 6.468019 42 H 11.891427 12.903192 12.758011 11.564109 10.430522 43 H 10.972638 12.136857 12.263522 11.238043 9.974273 44 H 6.688001 7.863562 8.214886 7.471975 6.225773 45 H 5.276141 6.330551 6.569946 5.821142 4.657019 46 H 6.378090 7.351710 7.219047 6.058799 4.838042 47 H 6.761578 7.902690 8.040217 7.066802 5.765396 48 H 7.788484 8.875642 8.857913 7.737284 6.466776 26 27 28 29 30 26 C 0.000000 27 C 1.390843 0.000000 28 C 2.398656 1.382612 0.000000 29 C 2.816027 2.424465 1.382412 0.000000 30 C 2.437075 2.783414 2.377692 1.387730 0.000000 31 C 1.389658 2.373258 2.711950 2.385199 1.380110 32 H 5.183508 5.182845 5.782384 6.348322 6.342727 33 H 3.340224 4.224841 4.646618 4.370484 3.508211 34 H 3.183016 3.590406 4.972395 5.854281 5.615973 35 H 2.705438 3.936473 4.874056 4.942964 4.030481 36 H 7.235956 8.263997 9.534040 9.935007 9.104284 37 H 8.304157 9.142869 10.501385 11.113240 10.441435 38 H 10.027466 10.649610 12.032211 12.824559 12.320940 39 H 8.147581 8.229599 9.529076 10.638414 10.582154 40 H 5.892494 6.152800 7.500150 8.492532 8.311999 41 H 2.140567 1.078112 2.142557 3.396468 3.861432 42 H 3.895370 3.394929 2.139103 1.079619 2.158967 43 H 3.399962 3.862727 3.372343 2.159775 1.079916 44 H 2.887011 4.182731 5.160535 5.220509 4.249730 45 H 3.444928 4.433609 5.670268 6.125478 5.453001 46 H 3.359188 3.616834 4.722797 5.487919 5.324357 47 H 3.998258 4.617604 5.529446 5.916083 5.449251 48 H 2.664537 3.043433 3.800998 4.218032 3.951749 31 32 33 34 35 31 C 0.000000 32 H 5.784944 0.000000 33 H 2.897878 4.150035 0.000000 34 H 4.418031 5.319483 5.200113 0.000000 35 H 2.795798 7.020212 4.412447 3.510861 0.000000 36 H 7.755261 9.303754 8.052676 5.284444 5.196721 37 H 9.066042 9.275551 9.017850 5.699265 6.814714 38 H 10.967955 10.217438 10.811837 7.063271 8.930249 39 H 9.418734 8.366736 9.793704 5.001709 8.048082 40 H 7.106883 7.203013 7.770227 2.753744 5.593363 41 H 3.357589 5.080174 4.917379 3.149789 4.415068 42 H 3.376613 7.039623 5.143370 6.903031 5.941012 43 H 2.128566 7.028506 3.755584 6.533559 4.520533 44 H 2.960269 5.149505 2.562775 3.526838 2.457740 45 H 4.132078 4.662038 3.720876 2.376768 3.251339 46 H 4.351163 7.430386 6.361089 2.581151 3.053565 47 H 4.501220 8.586119 6.690163 3.872748 2.513860 48 H 3.199964 7.619256 5.749615 3.675954 2.478451 36 37 38 39 40 36 H 0.000000 37 H 2.283552 0.000000 38 H 4.694996 2.453450 0.000000 39 H 6.291097 4.941749 4.287088 0.000000 40 H 4.752808 4.282704 4.941461 2.469768 0.000000 41 H 8.189361 8.841138 10.147734 7.409384 5.483256 42 H 10.990027 12.191743 13.895891 11.621825 9.514007 43 H 9.595149 11.060897 13.042059 11.528050 9.220028 44 H 5.530404 6.675715 8.660016 8.024448 5.823811 45 H 4.820552 5.442139 7.169062 6.361084 4.323318 46 H 5.807058 6.822094 8.376479 6.278600 3.953120 47 H 5.430833 6.960013 8.834559 7.472820 5.096731 48 H 6.718933 8.081146 9.867295 7.989591 5.618344 41 42 43 44 45 41 H 0.000000 42 H 4.275929 0.000000 43 H 4.940800 2.519933 0.000000 44 H 4.640669 6.229936 4.702391 0.000000 45 H 4.474394 7.182398 6.118842 1.768791 0.000000 46 H 3.382028 6.440497 6.187215 4.648654 4.319711 47 H 4.731608 6.820511 6.074858 4.775412 4.899773 48 H 3.324447 5.108103 4.707139 4.427838 4.770881 46 47 48 46 H 0.000000 47 H 1.770494 0.000000 48 H 1.767593 1.767883 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393425 0.0703517 0.0656440 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.7054573519 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.6656348054 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65150.chk" B after Tr= -0.000013 -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= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 1270 227. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 1270 227. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54787844 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 -0.000000315 0.000000537 -0.000000530 2 9 0.000000999 0.000001025 0.000000267 3 9 0.000001090 0.000000728 0.000000384 4 8 0.000000216 -0.000000194 0.000000125 5 7 0.000000502 0.000000202 0.000000861 6 7 0.000000844 -0.000000619 0.000000765 7 7 0.000001385 -0.000000169 0.000001597 8 7 -0.000000558 0.000000110 -0.000000455 9 7 -0.000002164 -0.000002245 -0.000000576 10 6 0.000000971 -0.000000403 0.000001033 11 6 0.000001105 -0.000000219 0.000000814 12 6 0.000000494 -0.000000074 0.000000371 13 6 0.000000152 0.000000550 0.000000091 14 6 0.000000250 0.000000650 -0.000000325 15 6 -0.000000126 0.000000884 -0.000000474 16 6 -0.000000055 0.000000183 -0.000000396 17 6 -0.000000741 0.000000036 -0.000000703 18 6 -0.000000745 -0.000000289 -0.000000395 19 6 -0.000001811 -0.000001968 -0.000000490 20 6 -0.000000995 -0.000000663 -0.000000521 21 6 -0.000001222 -0.000000932 -0.000000613 22 6 -0.000001493 -0.000001327 -0.000000663 23 6 -0.000001593 -0.000001505 -0.000000494 24 6 -0.000001428 -0.000001235 -0.000000437 25 6 -0.000001072 -0.000000851 -0.000000442 26 6 0.000000729 0.000000634 0.000000200 27 6 0.000000767 0.000000484 0.000000292 28 6 0.000000788 0.000000948 0.000000492 29 6 0.000001420 0.000001147 0.000000396 30 6 0.000001314 0.000001210 0.000000466 31 6 0.000000892 0.000001092 0.000000281 32 1 0.000000975 -0.000000822 0.000001417 33 1 0.000001291 0.000000485 0.000000876 34 1 -0.000000132 -0.000000057 -0.000000060 35 1 0.000000279 0.000000942 -0.000000261 36 1 -0.000000831 -0.000000037 -0.000000742 37 1 -0.000001207 -0.000000775 -0.000000599 38 1 -0.000001691 -0.000001516 -0.000000606 39 1 -0.000001400 -0.000001410 -0.000000423 40 1 -0.000000904 -0.000000668 -0.000000441 41 1 0.000000453 0.000000331 0.000000237 42 1 0.000001539 0.000001380 0.000000577 43 1 0.000001506 0.000001524 0.000000474 44 1 0.000000558 0.000000406 0.000000247 45 1 0.000000224 -0.000000138 0.000000328 46 1 -0.000000243 0.000000567 -0.000000586 47 1 -0.000000229 0.000001026 -0.000000844 48 1 0.000000213 0.000001036 -0.000000515 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002245 RMS 0.000000863 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 0.000000040 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 25 DE= -6.14D-11 DEPred=-2.49D-11 R= 2.46D+00 Trust test= 2.46D+00 RLast= 4.62D-05 DXMaxT set to 6.31D-02 ITU= 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 ITU= 1 1 -1 0 0 Eigenvalues --- 0.00163 0.00215 0.00319 0.00459 0.00705 Eigenvalues --- 0.00879 0.01123 0.01343 0.01692 0.01744 Eigenvalues --- 0.01839 0.01870 0.01934 0.02109 0.02123 Eigenvalues --- 0.02183 0.02191 0.02217 0.02229 0.02229 Eigenvalues --- 0.02251 0.02256 0.02262 0.02267 0.02282 Eigenvalues --- 0.02300 0.02308 0.02315 0.02329 0.02397 Eigenvalues --- 0.02440 0.02566 0.02588 0.03728 0.04584 Eigenvalues --- 0.04876 0.04999 0.05361 0.05552 0.05609 Eigenvalues --- 0.05714 0.05976 0.06432 0.06727 0.07250 Eigenvalues --- 0.07520 0.08140 0.08243 0.09523 0.12773 Eigenvalues --- 0.15412 0.15726 0.15866 0.15952 0.15998 Eigenvalues --- 0.15999 0.16000 0.16004 0.16006 0.16011 Eigenvalues --- 0.16026 0.16158 0.16200 0.16599 0.17034 Eigenvalues --- 0.18978 0.19781 0.20788 0.22041 0.22352 Eigenvalues --- 0.22698 0.22965 0.23456 0.23645 0.24196 Eigenvalues --- 0.24401 0.24632 0.24859 0.24994 0.25025 Eigenvalues --- 0.25189 0.25815 0.26002 0.26117 0.27025 Eigenvalues --- 0.29553 0.29774 0.30945 0.31189 0.32166 Eigenvalues --- 0.33578 0.34589 0.34665 0.34996 0.35042 Eigenvalues --- 0.35108 0.35162 0.35420 0.35853 0.35950 Eigenvalues --- 0.35988 0.36001 0.36014 0.36053 0.36179 Eigenvalues --- 0.36445 0.36501 0.36667 0.37146 0.38601 Eigenvalues --- 0.39518 0.40426 0.41702 0.42412 0.42913 Eigenvalues --- 0.43665 0.44370 0.46116 0.46460 0.47069 Eigenvalues --- 0.47277 0.47556 0.47763 0.47934 0.48412 Eigenvalues --- 0.48940 0.50013 0.50372 0.52449 0.52915 Eigenvalues --- 0.53285 0.53679 0.54611 0.56605 0.60656 Eigenvalues --- 0.65513 0.69179 1.29356 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-1.98866469D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.63074128D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000602 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27545 0.00000 0.00000 0.00000 0.00000 3.27545 R2 3.23734 -0.00000 0.00000 -0.00000 -0.00000 3.23734 R3 2.56532 -0.00000 0.00000 0.00000 0.00000 2.56532 R4 2.53478 0.00000 0.00000 0.00000 0.00000 2.53478 R5 2.65006 0.00000 0.00000 0.00000 0.00000 2.65006 R6 1.83392 -0.00000 0.00000 -0.00000 -0.00000 1.83392 R7 2.54774 0.00000 0.00000 0.00000 0.00000 2.54774 R8 2.54093 -0.00000 0.00000 0.00000 0.00000 2.54093 R9 2.72097 0.00000 0.00000 0.00000 0.00000 2.72097 R10 2.49165 0.00000 0.00000 0.00000 0.00000 2.49165 R11 2.56303 -0.00000 0.00000 -0.00000 -0.00000 2.56303 R12 2.48691 0.00000 0.00000 0.00000 0.00000 2.48691 R13 2.45779 -0.00000 0.00000 -0.00000 -0.00000 2.45779 R14 2.60049 0.00000 0.00000 0.00000 0.00000 2.60049 R15 2.18994 -0.00000 0.00000 0.00000 0.00000 2.18994 R16 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R17 2.03596 0.00000 0.00000 0.00000 0.00000 2.03596 R18 2.92436 -0.00000 0.00000 -0.00000 -0.00000 2.92436 R19 2.05397 0.00000 0.00000 0.00000 0.00000 2.05397 R20 2.05527 0.00000 0.00000 0.00000 0.00000 2.05527 R21 2.95011 -0.00000 0.00000 -0.00000 -0.00000 2.95011 R22 2.86655 -0.00000 0.00000 0.00000 0.00000 2.86655 R23 2.88940 -0.00000 0.00000 0.00000 0.00000 2.88940 R24 2.83308 0.00000 0.00000 0.00000 0.00000 2.83308 R25 2.06002 0.00000 0.00000 0.00000 0.00000 2.06002 R26 2.05621 0.00000 0.00000 0.00000 0.00000 2.05621 R27 2.05719 0.00000 0.00000 -0.00000 -0.00000 2.05719 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58350 -0.00000 0.00000 -0.00000 -0.00000 2.58350 R30 2.03345 0.00000 0.00000 -0.00000 -0.00000 2.03345 R31 2.77062 -0.00000 0.00000 0.00000 0.00000 2.77062 R32 2.69818 -0.00000 0.00000 -0.00000 -0.00000 2.69818 R33 2.64210 -0.00000 0.00000 -0.00000 -0.00000 2.64210 R34 2.64100 -0.00000 0.00000 0.00000 0.00000 2.64100 R35 2.61008 -0.00000 0.00000 0.00000 0.00000 2.61008 R36 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 R37 2.64216 -0.00000 0.00000 -0.00000 -0.00000 2.64216 R38 2.04139 0.00000 0.00000 -0.00000 -0.00000 2.04139 R39 2.63992 -0.00000 0.00000 -0.00000 -0.00000 2.63992 R40 2.61246 -0.00000 0.00000 0.00000 0.00000 2.61246 R41 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R42 2.04052 0.00000 0.00000 0.00000 0.00000 2.04052 R43 2.62831 0.00000 0.00000 0.00000 0.00000 2.62831 R44 2.62607 0.00000 0.00000 -0.00000 -0.00000 2.62607 R45 2.61276 0.00000 0.00000 -0.00000 -0.00000 2.61276 R46 2.03734 -0.00000 0.00000 -0.00000 -0.00000 2.03734 R47 2.61238 -0.00000 0.00000 -0.00000 -0.00000 2.61238 R48 2.62243 0.00000 0.00000 0.00000 0.00000 2.62243 R49 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60803 -0.00000 0.00000 -0.00000 -0.00000 2.60803 R51 2.04074 0.00000 0.00000 -0.00000 -0.00000 2.04074 A1 1.56128 0.00000 0.00000 0.00000 0.00000 1.56128 A2 1.86094 -0.00000 0.00000 -0.00000 -0.00000 1.86094 A3 1.91584 -0.00000 0.00000 -0.00000 -0.00000 1.91584 A4 2.12337 0.00000 0.00000 0.00000 0.00000 2.12337 A5 2.24138 0.00000 0.00000 -0.00000 -0.00000 2.24138 A6 1.78269 -0.00000 0.00000 0.00000 0.00000 1.78269 A7 1.78443 0.00000 0.00000 0.00000 0.00000 1.78443 A8 1.95915 0.00000 0.00000 0.00000 0.00000 1.95915 A9 2.01394 -0.00000 0.00000 0.00000 0.00000 2.01394 A10 2.12032 0.00000 0.00000 -0.00000 -0.00000 2.12032 A11 2.14890 0.00000 0.00000 0.00000 0.00000 2.14890 A12 1.92785 -0.00000 0.00000 0.00000 0.00000 1.92785 A13 2.13772 0.00000 0.00000 0.00000 0.00000 2.13772 A14 2.21756 -0.00000 0.00000 -0.00000 -0.00000 2.21756 A15 1.97336 -0.00000 0.00000 -0.00000 -0.00000 1.97336 A16 1.88252 -0.00000 0.00000 -0.00000 -0.00000 1.88252 A17 1.88178 0.00000 0.00000 0.00000 0.00000 1.88178 A18 1.92858 -0.00000 0.00000 -0.00000 -0.00000 1.92858 A19 1.89594 0.00000 0.00000 0.00000 0.00000 1.89594 A20 1.90001 0.00000 0.00000 0.00000 0.00000 1.90001 A21 1.91750 0.00000 0.00000 0.00000 0.00000 1.91750 A22 1.92777 -0.00000 0.00000 -0.00000 -0.00000 1.92777 A23 1.86460 0.00000 0.00000 0.00000 0.00000 1.86460 A24 1.90196 -0.00000 0.00000 -0.00000 -0.00000 1.90196 A25 1.93875 -0.00000 0.00000 -0.00000 -0.00000 1.93874 A26 1.91326 0.00000 0.00000 0.00000 0.00000 1.91326 A27 1.93988 0.00000 0.00000 0.00000 0.00000 1.93988 A28 1.91813 0.00000 0.00000 0.00000 0.00000 1.91813 A29 1.87935 -0.00000 0.00000 -0.00000 -0.00000 1.87935 A30 1.91655 -0.00000 0.00000 0.00000 0.00000 1.91655 A31 1.91307 0.00000 0.00000 -0.00000 -0.00000 1.91307 A32 1.89601 -0.00000 0.00000 -0.00000 -0.00000 1.89601 A33 1.91589 0.00000 0.00000 0.00000 0.00000 1.91589 A34 1.92905 0.00000 0.00000 0.00000 0.00000 1.92905 A35 1.92775 0.00000 0.00000 -0.00000 -0.00000 1.92775 A36 1.89987 -0.00000 0.00000 0.00000 0.00000 1.89987 A37 1.89543 -0.00000 0.00000 -0.00000 -0.00000 1.89543 A38 1.89522 -0.00000 0.00000 -0.00000 -0.00000 1.89522 A39 1.98525 -0.00000 0.00000 -0.00000 -0.00000 1.98525 A40 2.14614 -0.00000 0.00000 -0.00000 -0.00000 2.14614 A41 2.15178 0.00000 0.00000 0.00000 0.00000 2.15178 A42 1.92914 -0.00000 0.00000 0.00000 0.00000 1.92914 A43 2.10859 0.00000 0.00000 0.00000 0.00000 2.10859 A44 2.24521 -0.00000 0.00000 -0.00000 -0.00000 2.24521 A45 1.98991 -0.00000 0.00000 -0.00000 -0.00000 1.98991 A46 2.08527 -0.00000 0.00000 0.00000 0.00000 2.08527 A47 2.20796 0.00000 0.00000 -0.00000 -0.00000 2.20796 A48 2.11620 -0.00000 0.00000 -0.00000 -0.00000 2.11620 A49 2.09149 0.00000 0.00000 0.00000 0.00000 2.09149 A50 2.07549 -0.00000 0.00000 0.00000 0.00000 2.07549 A51 2.10840 0.00000 0.00000 -0.00000 -0.00000 2.10840 A52 2.09659 0.00000 0.00000 -0.00000 -0.00000 2.09659 A53 2.07806 -0.00000 0.00000 0.00000 0.00000 2.07806 A54 2.09106 0.00000 0.00000 0.00000 0.00000 2.09106 A55 2.10181 -0.00000 0.00000 -0.00000 -0.00000 2.10181 A56 2.09028 -0.00000 0.00000 0.00000 0.00000 2.09028 A57 2.09400 0.00000 0.00000 -0.00000 -0.00000 2.09400 A58 2.09695 0.00000 0.00000 -0.00000 -0.00000 2.09695 A59 2.09223 -0.00000 0.00000 0.00000 0.00000 2.09223 A60 2.09169 0.00000 0.00000 0.00000 0.00000 2.09169 A61 2.09049 -0.00000 0.00000 0.00000 0.00000 2.09049 A62 2.10100 -0.00000 0.00000 -0.00000 -0.00000 2.10100 A63 2.10747 -0.00000 0.00000 -0.00000 -0.00000 2.10747 A64 2.08015 0.00000 0.00000 0.00000 0.00000 2.08015 A65 2.09555 0.00000 0.00000 0.00000 0.00000 2.09555 A66 2.10180 0.00000 0.00000 0.00000 0.00000 2.10181 A67 2.13590 -0.00000 0.00000 -0.00000 -0.00000 2.13590 A68 2.04547 0.00000 0.00000 0.00000 0.00000 2.04547 A69 2.08975 -0.00000 0.00000 -0.00000 -0.00000 2.08975 A70 2.08893 0.00000 0.00000 0.00000 0.00000 2.08893 A71 2.10449 0.00000 0.00000 0.00000 0.00000 2.10449 A72 2.07042 -0.00000 0.00000 -0.00000 -0.00000 2.07042 A73 2.07429 -0.00000 0.00000 -0.00000 -0.00000 2.07429 A74 2.13847 0.00000 0.00000 0.00000 0.00000 2.13847 A75 2.06400 -0.00000 0.00000 -0.00000 -0.00000 2.06400 A76 2.09697 0.00000 0.00000 0.00000 0.00000 2.09697 A77 2.12219 0.00000 0.00000 0.00000 0.00000 2.12219 A78 2.07743 0.00000 0.00000 0.00000 0.00000 2.07743 A79 2.12314 0.00000 0.00000 0.00000 0.00000 2.12314 A80 2.08261 -0.00000 0.00000 -0.00000 -0.00000 2.08261 A81 2.07537 -0.00000 0.00000 -0.00000 -0.00000 2.07537 A82 2.05636 0.00000 0.00000 0.00000 0.00000 2.05636 A83 2.15123 -0.00000 0.00000 -0.00000 -0.00000 2.15123 A84 3.14006 -0.00000 0.00000 -0.00000 -0.00000 3.14006 A85 3.14322 0.00000 0.00000 -0.00000 -0.00000 3.14322 D1 -0.00011 -0.00000 0.00000 -0.00000 -0.00000 -0.00011 D2 3.13486 -0.00000 0.00000 -0.00000 -0.00000 3.13486 D3 0.00582 0.00000 0.00000 0.00000 0.00000 0.00582 D4 -3.11403 -0.00000 0.00000 -0.00000 -0.00000 -3.11403 D5 1.19293 -0.00000 0.00000 -0.00000 -0.00000 1.19293 D6 -0.90577 -0.00000 0.00000 -0.00000 -0.00000 -0.90577 D7 -2.98555 -0.00000 0.00000 -0.00000 -0.00000 -2.98556 D8 0.00637 0.00000 0.00000 0.00000 0.00000 0.00637 D9 3.07666 0.00000 0.00000 0.00000 0.00000 3.07666 D10 -0.00848 -0.00000 0.00000 -0.00001 -0.00001 -0.00848 D11 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3.11986 -0.00000 0.00000 0.00000 0.00000 3.11986 D122 0.00151 -0.00000 0.00000 -0.00000 -0.00000 0.00151 D123 -0.01739 0.00000 0.00000 0.00000 0.00000 -0.01739 D124 -3.13574 0.00000 0.00000 -0.00000 -0.00000 -3.13574 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000024 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-3.105392D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901139 8.086304 6.690739 2 9 0 -1.728377 11.014371 3.034120 3 9 0 2.309246 9.219952 -0.088450 4 8 0 1.183029 8.321570 4.465796 5 7 0 1.082090 11.276542 4.991514 6 7 0 2.353285 11.065684 5.388085 7 7 0 2.189094 12.999852 4.228917 8 7 0 -0.473189 7.322531 6.508625 9 7 0 3.562748 4.012967 12.045118 10 6 0 2.973029 12.125810 4.907916 11 6 0 1.006452 12.426901 4.299477 12 6 0 0.044177 10.308592 5.234525 13 6 0 0.064050 9.132854 4.228538 14 6 0 -1.251563 8.307412 4.386441 15 6 0 -1.243520 7.077573 3.477986 16 6 0 -1.419505 7.883120 5.814508 17 6 0 -2.169778 7.365918 8.062219 18 6 0 -0.873563 7.026035 7.791394 19 6 0 2.812854 4.525952 11.325759 20 6 0 0.072009 6.389151 8.713279 21 6 0 -0.186707 6.321787 10.085618 22 6 0 0.705743 5.710515 10.944441 23 6 0 1.886736 5.156810 10.440902 24 6 0 2.159036 5.224959 9.072406 25 6 0 1.257261 5.835892 8.221086 26 6 0 0.181202 9.636756 2.802572 27 6 0 1.215636 9.197578 1.983114 28 6 0 1.303590 9.659263 0.682835 29 6 0 0.394444 10.553034 0.148336 30 6 0 -0.638786 11.002656 0.958319 31 6 0 -0.723228 10.538850 2.255415 32 1 0 4.028601 12.277145 5.059688 33 1 0 0.081368 12.794388 3.887252 34 1 0 1.035051 7.887704 5.321174 35 1 0 -2.084293 8.956763 4.115787 36 1 0 -2.728232 7.215805 8.969683 37 1 0 -1.085680 6.764916 10.490649 38 1 0 0.501085 5.664480 12.004134 39 1 0 3.072562 4.797591 8.685227 40 1 0 1.460690 5.884123 7.161721 41 1 0 1.945498 8.504578 2.369608 42 1 0 0.500685 10.889582 -0.871970 43 1 0 -1.373834 11.707976 0.599925 44 1 0 -0.910532 10.826672 5.195698 45 1 0 0.187944 9.910939 6.236565 46 1 0 -0.383962 6.452760 3.711921 47 1 0 -2.151495 6.493582 3.618076 48 1 0 -1.181172 7.376820 2.433268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829058 0.000000 3 F 8.625002 5.410432 0.000000 4 O 4.656839 4.216297 4.776673 0.000000 5 N 5.378763 3.434945 5.616183 3.003070 0.000000 6 N 6.179206 4.712085 5.779368 3.122543 1.348209 7 N 7.490927 4.551511 5.739488 4.791095 2.185591 8 N 2.551755 5.222774 7.406993 2.813235 4.511621 9 N 9.329699 12.578304 13.263010 9.037325 10.424323 10 C 7.348599 5.181662 5.817927 4.227506 2.074583 11 C 6.310957 3.328011 5.588890 4.112491 1.344605 12 C 3.966612 2.912362 5.886402 2.415820 1.439876 13 C 3.993751 2.859989 4.866710 1.402350 2.492778 14 C 2.842495 3.063290 5.791091 2.435927 3.824629 15 C 3.753268 3.991301 5.470960 2.900248 5.032948 16 C 1.733293 4.198891 7.108840 2.963857 4.295417 17 C 1.713126 6.227986 9.483274 5.008877 5.941116 18 C 2.539030 6.266513 8.776986 4.119174 5.452588 19 C 8.173692 11.466195 12.351981 8.007630 9.417466 20 C 3.976255 7.542340 9.512575 4.796845 6.225624 21 C 4.691148 8.609339 10.869260 6.120271 7.218680 22 C 6.062009 9.830005 11.688115 7.001304 8.158409 23 C 6.750511 10.111403 11.294020 6.798000 8.233736 24 C 6.282118 9.224433 9.995190 5.635818 7.378018 25 C 4.969769 7.914246 9.033655 4.504033 6.329415 26 C 5.198324 2.365994 3.613904 2.345141 2.879577 27 C 6.351732 3.615600 2.342618 2.632900 3.659289 28 C 7.499924 4.069114 1.341349 4.014319 4.607535 29 C 7.729726 3.612056 2.345132 4.923592 4.944967 30 C 6.817917 2.344418 3.600646 4.775942 4.393528 31 C 5.516373 1.357507 4.053282 3.665505 3.360000 32 H 8.261039 6.232200 6.229440 4.908824 3.112520 33 H 6.238665 2.677960 5.791911 4.642679 2.127133 34 H 4.172379 4.758487 5.715110 0.970468 3.405160 35 H 2.838188 2.351686 6.086711 3.346845 4.021723 36 H 2.445660 7.117564 10.556636 6.066769 6.843535 37 H 4.413760 8.606436 11.378491 6.623373 7.436026 38 H 6.758145 10.679559 12.733476 8.021952 9.000536 39 H 7.104837 9.676382 9.854813 5.813120 7.718958 40 H 4.908867 7.316193 8.025758 3.645032 5.825060 41 H 6.506690 4.498666 2.585754 2.238047 3.911988 42 H 8.753590 4.499093 2.583111 5.962552 5.904932 43 H 7.248944 2.555797 4.497688 5.740231 5.050124 44 H 3.702335 2.318732 6.393022 3.345339 2.052953 45 H 3.616352 3.891722 6.706951 2.579130 2.052930 46 H 4.228238 4.803660 5.417890 2.552692 5.201494 47 H 3.541184 4.577943 6.408560 3.896053 5.934570 48 H 4.646258 3.727229 4.683931 3.257786 5.184092 6 7 8 9 10 6 N 0.000000 7 N 2.260892 0.000000 8 N 4.822423 6.672091 0.000000 9 N 9.773419 11.989330 7.608860 0.000000 10 C 1.318526 1.356297 6.124555 10.821536 0.000000 11 C 2.202711 1.316014 5.755369 11.718527 2.080451 12 C 2.434902 3.585358 3.287486 9.919648 3.462243 13 C 3.212628 4.412424 2.960523 9.977628 4.228652 14 C 4.648256 5.820818 2.465670 10.013751 5.718328 15 C 5.700045 6.886227 3.136588 10.290178 6.731172 16 C 4.954240 6.458872 1.300605 8.866873 6.173870 17 C 6.426303 8.089202 2.300859 7.743877 7.684703 18 C 5.701510 7.599842 1.376120 6.844969 7.008454 19 C 8.845071 11.070737 6.467125 1.158867 9.948478 20 C 6.175039 8.263953 2.455389 5.378909 7.470339 21 C 7.143035 9.194669 3.725378 4.819616 8.395190 22 C 7.890838 10.021628 4.864662 3.500805 9.095946 23 C 7.788673 10.009669 5.071725 2.586678 8.964425 24 C 6.908403 9.160199 4.231003 3.503762 8.101068 25 C 6.047966 8.253971 2.852555 4.823023 7.313277 26 C 3.666695 4.168513 4.417997 11.335189 4.292104 27 C 4.046960 4.522005 5.181523 11.559976 4.496380 28 C 5.021878 4.951601 6.523580 12.887434 5.169351 29 C 5.617369 5.085158 7.186252 13.940734 5.637049 30 C 5.345960 4.762615 6.661579 13.763203 5.468637 31 C 4.422229 4.293351 5.338260 12.521782 4.818352 32 H 2.093362 2.143891 6.849360 10.830969 1.077111 33 H 3.225294 2.145101 6.092647 12.481352 3.138543 34 H 3.441188 5.353400 2.001062 8.161756 4.678470 35 H 5.075272 5.883978 3.315425 10.918080 6.020534 36 H 7.312403 8.950428 3.339673 7.700189 8.550467 37 H 7.507280 9.423792 4.067259 5.621164 8.739520 38 H 8.739323 10.821786 5.822281 3.478930 9.910379 39 H 7.118813 9.376369 4.866751 3.484937 8.245046 40 H 5.548972 7.730816 2.497086 5.636261 6.806281 41 H 3.979542 4.870714 4.937483 10.789141 4.540060 42 H 6.530806 5.772609 8.255028 14.950426 6.406858 43 H 6.101674 5.247188 7.413233 14.648394 6.134214 44 H 3.278207 3.907052 3.767500 10.646660 4.105195 45 H 2.596547 4.192450 2.685325 8.939500 3.798376 46 H 5.619707 7.053531 2.930191 9.537887 6.699498 47 H 6.658085 7.845087 3.443710 10.479555 7.723110 48 H 5.901784 6.797171 4.136753 11.234231 6.777475 11 12 13 14 15 11 C 0.000000 12 C 2.507493 0.000000 13 C 3.426938 1.547503 0.000000 14 C 4.698551 2.530397 1.561129 0.000000 15 C 5.861103 3.896547 2.548969 1.529006 0.000000 16 C 5.369034 2.891653 2.505608 1.499201 2.477743 17 C 7.061176 4.642928 4.775894 3.903956 4.685753 18 C 6.700545 4.260870 4.244025 3.657666 4.329551 19 C 10.726449 8.843508 8.896630 8.886680 9.195242 20 C 7.537191 5.240660 5.257459 4.914580 5.441767 21 C 8.495615 6.283393 6.501567 6.128397 6.734157 22 C 9.452820 7.360918 7.564888 7.319993 7.836863 23 C 9.557521 7.552631 7.597669 7.512105 7.872104 24 C 8.716494 6.711578 6.566861 6.564448 6.804932 25 C 7.673547 5.513271 5.313581 5.206449 5.503878 26 C 3.272105 2.526763 1.516911 2.515673 3.005900 27 C 3.979676 3.630198 2.524335 3.557450 3.574425 28 C 4.563794 4.767141 3.792832 4.698192 4.578839 29 C 4.595423 5.104093 4.332911 5.070867 5.084125 30 C 3.987308 4.385670 3.832032 4.403618 4.703265 31 C 3.276389 3.084968 2.547517 3.130450 3.707536 32 H 3.119892 4.447628 5.127869 6.640194 7.571828 33 H 1.077384 2.827668 3.677446 4.707318 5.882584 34 H 4.652848 2.617258 1.920181 2.505691 3.040648 35 H 4.650624 2.758515 2.158494 1.090113 2.155236 36 H 7.931848 5.585964 5.826695 4.937436 5.690537 37 H 8.646716 6.439026 6.792867 6.298267 7.021403 38 H 10.263891 8.222174 8.525286 8.251431 8.816783 39 H 9.039358 7.172837 6.907078 7.035373 7.137383 40 H 7.155887 5.029564 4.594390 4.575023 4.723026 41 H 4.471110 3.882942 2.718491 3.785193 3.665335 42 H 5.418766 6.151035 5.412202 6.114643 6.041174 43 H 4.457500 5.044656 4.676066 5.090823 5.453517 44 H 2.653068 1.086915 2.180420 2.667934 4.137289 45 H 3.279074 1.087603 2.157068 2.840148 4.205569 46 H 6.161885 4.167621 2.765955 2.155793 1.088097 47 H 6.755828 4.689157 3.499580 2.165697 1.088619 48 H 5.811347 4.236014 2.803075 2.164681 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.425409 0.000000 18 C 2.222775 1.367128 0.000000 19 C 7.717339 6.598692 5.686108 0.000000 20 C 3.586004 2.530526 1.466151 4.220047 0.000000 21 C 4.711681 3.019425 2.496237 3.709493 1.398137 22 C 5.962642 4.395019 3.763842 2.447143 2.416661 23 C 6.306149 5.195537 4.258303 1.427813 2.792236 24 C 5.521384 4.933844 3.752536 2.448201 2.416609 25 C 4.140994 3.756436 2.478202 3.711443 1.397559 26 C 3.835265 6.192552 5.728590 10.280595 6.745021 27 C 4.832323 7.195243 6.543430 10.566940 7.381752 28 C 6.074866 8.472250 7.887047 11.912204 8.757766 29 C 6.521070 8.908562 8.512574 12.927073 9.528911 30 C 5.824397 8.126204 7.909460 12.702178 9.051467 31 C 4.494980 6.773402 6.558166 11.442463 7.717280 32 H 7.039820 8.459033 7.685544 10.041050 7.979462 33 H 5.485206 7.208765 7.030513 11.452486 8.019831 34 H 2.503646 4.249297 3.238406 7.107531 3.831382 35 H 2.116673 4.255869 4.324774 9.777414 5.690272 36 H 3.480403 1.076056 2.205487 6.594698 2.930947 37 H 4.819555 2.726490 2.720138 4.572629 2.154179 38 H 6.850000 5.056392 4.635802 2.664716 3.396907 39 H 6.159560 5.870824 4.619178 2.667142 3.396641 40 H 3.755861 4.023296 2.673797 4.583905 2.142620 41 H 4.855593 7.116028 6.287206 9.838415 6.944577 42 H 7.578584 9.968316 9.584855 13.950861 10.597861 43 H 6.467108 8.670226 8.595817 13.570311 9.808510 44 H 3.050652 4.666847 4.602592 9.546745 5.747204 45 H 2.621845 3.920331 3.444846 7.860543 4.307034 46 H 2.745752 4.790416 4.148549 8.479549 5.022503 47 H 2.700174 4.528985 4.396954 9.376818 5.560213 48 H 3.427234 5.715116 5.378401 10.156579 6.479544 21 22 23 24 25 21 C 0.000000 22 C 1.381194 0.000000 23 C 2.404696 1.398172 0.000000 24 C 2.780673 2.419161 1.396987 0.000000 25 C 2.407824 2.781466 2.405197 1.382456 0.000000 26 C 8.010439 9.054310 9.017918 7.917487 6.705577 27 C 8.711333 9.629381 9.397465 8.181062 7.086252 28 C 10.088215 11.011385 10.762528 9.527841 8.452547 29 C 10.816227 11.836502 11.716786 10.542353 9.389631 30 C 10.267546 11.381438 11.422414 10.346400 9.112531 31 C 8.909745 10.042606 10.138070 9.111325 7.850438 32 H 8.859745 9.422968 9.178465 8.326494 7.691847 33 H 8.965834 10.018733 10.224592 9.407379 8.281636 34 H 5.161853 6.039017 5.864705 4.735536 3.559326 35 H 6.795794 8.059339 8.379486 7.516666 6.144859 36 H 2.916150 4.237659 5.263257 5.278202 4.283539 37 H 1.081002 2.127648 3.379902 3.861484 3.391662 38 H 2.141451 1.080256 2.149756 3.396617 3.861688 39 H 3.860971 3.396955 2.148863 1.080315 2.142152 40 H 3.384470 3.861224 3.385782 2.138434 1.079798 41 H 8.297450 9.103380 8.738237 7.465186 6.468025 42 H 11.891426 12.903192 12.758013 11.564113 10.430526 43 H 10.972633 12.136852 12.263520 11.238043 9.974273 44 H 6.687992 7.863553 8.214877 7.471968 6.225768 45 H 5.276134 6.330543 6.569938 5.821134 4.657013 46 H 6.378094 7.351716 7.219054 6.058807 4.838048 47 H 6.761583 7.902697 8.040225 7.066810 5.765403 48 H 7.788487 8.875646 8.857918 7.737290 6.466781 26 27 28 29 30 26 C 0.000000 27 C 1.390843 0.000000 28 C 2.398656 1.382612 0.000000 29 C 2.816027 2.424465 1.382412 0.000000 30 C 2.437075 2.783414 2.377692 1.387730 0.000000 31 C 1.389658 2.373258 2.711950 2.385199 1.380110 32 H 5.183503 5.182838 5.782373 6.348310 6.342716 33 H 3.340230 4.224848 4.646625 4.370489 3.508215 34 H 3.183017 3.590407 4.972396 5.854282 5.615973 35 H 2.705437 3.936473 4.874056 4.942963 4.030480 36 H 7.235957 8.263999 9.534041 9.935008 9.104284 37 H 8.304154 9.142869 10.501385 11.113237 10.441430 38 H 10.027464 10.649610 12.032212 12.824558 12.320935 39 H 8.147583 8.229604 9.529082 10.638419 10.582157 40 H 5.892497 6.152805 7.500156 8.492537 8.312002 41 H 2.140567 1.078112 2.142557 3.396468 3.861432 42 H 3.895370 3.394929 2.139103 1.079619 2.158967 43 H 3.399962 3.862727 3.372343 2.159775 1.079916 44 H 2.887011 4.182730 5.160534 5.220508 4.249729 45 H 3.444928 4.433608 5.670267 6.125477 5.453000 46 H 3.359189 3.616837 4.722801 5.487923 5.324360 47 H 3.998258 4.617605 5.529448 5.916085 5.449252 48 H 2.664538 3.043434 3.801000 4.218034 3.951752 31 32 33 34 35 31 C 0.000000 32 H 5.784937 0.000000 33 H 2.897881 4.150035 0.000000 34 H 4.418031 5.319484 5.200115 0.000000 35 H 2.795797 7.020210 4.412446 3.510862 0.000000 36 H 7.755261 9.303764 8.052674 5.284446 5.196720 37 H 9.066037 9.275552 9.017837 5.699265 6.814711 38 H 10.967951 10.217438 10.811823 7.063271 8.930247 39 H 9.418735 8.366737 9.793700 5.001710 8.048083 40 H 7.106885 7.203016 7.770228 2.753746 5.593365 41 H 3.357589 5.080168 4.917387 3.149791 4.415068 42 H 3.376613 7.039609 5.143375 6.903032 5.941012 43 H 2.128566 7.028495 3.755585 6.533559 4.520532 44 H 2.960268 5.149505 2.562772 3.526836 2.457740 45 H 4.132077 4.662039 3.720875 2.376765 3.251340 46 H 4.351165 7.430386 6.361093 2.581154 3.053565 47 H 4.501220 8.586119 6.690164 3.872751 2.513860 48 H 3.199965 7.619252 5.749619 3.675956 2.478451 36 37 38 39 40 36 H 0.000000 37 H 2.283554 0.000000 38 H 4.694996 2.453450 0.000000 39 H 6.291096 4.941749 4.287088 0.000000 40 H 4.752807 4.282704 4.941461 2.469768 0.000000 41 H 8.189364 8.841140 10.147737 7.409391 5.483263 42 H 10.990027 12.191741 13.895890 11.621830 9.514013 43 H 9.595147 11.060890 13.042053 11.528051 9.220030 44 H 5.530404 6.675706 8.660005 8.024442 5.823808 45 H 4.820557 5.442133 7.169053 6.361076 4.323314 46 H 5.807057 6.822097 8.376484 6.278608 3.953127 47 H 5.430831 6.960017 8.834566 7.472829 5.096738 48 H 6.718932 8.081147 9.867298 7.989598 5.618350 41 42 43 44 45 41 H 0.000000 42 H 4.275929 0.000000 43 H 4.940800 2.519933 0.000000 44 H 4.640669 6.229935 4.702390 0.000000 45 H 4.474394 7.182397 6.118840 1.768791 0.000000 46 H 3.382032 6.440500 6.187217 4.648653 4.319711 47 H 4.731610 6.820513 6.074858 4.775411 4.899775 48 H 3.324448 5.108105 4.707141 4.427838 4.770882 46 47 48 46 H 0.000000 47 H 1.770494 0.000000 48 H 1.767593 1.767883 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393425 0.0703517 0.0656440 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.7055897772 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.6657672281 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65150.chk" B after Tr= 0.000010 -0.000002 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 3374 1949. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2729 376. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54787844 A.U. after 3 cycles NFock= 3 Conv=0.66D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000356 0.000000511 -0.000000532 2 9 0.000001003 0.000001071 0.000000219 3 9 0.000001077 0.000000733 0.000000392 4 8 0.000000161 -0.000000163 0.000000091 5 7 0.000000769 -0.000000087 0.000000423 6 7 0.000000636 -0.000000325 0.000001156 7 7 0.000001463 -0.000000307 0.000001051 8 7 -0.000000576 0.000000016 -0.000000438 9 7 -0.000002184 -0.000002234 -0.000000601 10 6 0.000000977 -0.000000546 0.000001156 11 6 0.000000852 0.000000055 0.000001453 12 6 0.000000570 -0.000000028 0.000000277 13 6 0.000000128 0.000000518 0.000000094 14 6 0.000000241 0.000000640 -0.000000357 15 6 -0.000000106 0.000000876 -0.000000485 16 6 -0.000000001 0.000000233 -0.000000333 17 6 -0.000000692 0.000000043 -0.000000663 18 6 -0.000000711 -0.000000227 -0.000000485 19 6 -0.000001673 -0.000002064 -0.000000353 20 6 -0.000001022 -0.000000662 -0.000000535 21 6 -0.000001232 -0.000000919 -0.000000635 22 6 -0.000001604 -0.000001287 -0.000000630 23 6 -0.000001633 -0.000001481 -0.000000527 24 6 -0.000001408 -0.000001211 -0.000000553 25 6 -0.000001111 -0.000000829 -0.000000469 26 6 0.000000775 0.000000570 0.000000196 27 6 0.000000712 0.000000509 0.000000362 28 6 0.000000843 0.000000910 0.000000482 29 6 0.000001402 0.000001158 0.000000396 30 6 0.000001276 0.000001229 0.000000486 31 6 0.000000902 0.000001037 0.000000284 32 1 0.000001020 -0.000000811 0.000001404 33 1 0.000001303 0.000000503 0.000000889 34 1 -0.000000129 -0.000000073 -0.000000085 35 1 0.000000278 0.000000912 -0.000000253 36 1 -0.000000843 -0.000000042 -0.000000743 37 1 -0.000001203 -0.000000791 -0.000000600 38 1 -0.000001692 -0.000001534 -0.000000587 39 1 -0.000001374 -0.000001412 -0.000000421 40 1 -0.000000899 -0.000000658 -0.000000421 41 1 0.000000452 0.000000331 0.000000242 42 1 0.000001540 0.000001383 0.000000560 43 1 0.000001502 0.000001526 0.000000462 44 1 0.000000597 0.000000399 0.000000284 45 1 0.000000237 -0.000000108 0.000000280 46 1 -0.000000245 0.000000572 -0.000000583 47 1 -0.000000230 0.000001027 -0.000000839 48 1 0.000000209 0.000001037 -0.000000509 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002234 RMS 0.000000864 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000215 RMS 0.000000045 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 26 DE= 8.87D-11 DEPred=-3.11D-12 R=-2.86D+01 Trust test=-2.86D+01 RLast= 2.65D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 0 1 1 -1 0 0 Eigenvalues --- 0.00168 0.00196 0.00330 0.00446 0.00704 Eigenvalues --- 0.00881 0.01122 0.01339 0.01694 0.01739 Eigenvalues --- 0.01839 0.01869 0.01933 0.02109 0.02123 Eigenvalues --- 0.02183 0.02191 0.02217 0.02229 0.02229 Eigenvalues --- 0.02251 0.02256 0.02262 0.02268 0.02282 Eigenvalues --- 0.02299 0.02309 0.02315 0.02330 0.02397 Eigenvalues --- 0.02473 0.02581 0.02587 0.03730 0.04582 Eigenvalues --- 0.04899 0.05001 0.05362 0.05548 0.05613 Eigenvalues --- 0.05713 0.05974 0.06443 0.06729 0.07247 Eigenvalues --- 0.07555 0.08137 0.08263 0.09522 0.12775 Eigenvalues --- 0.15446 0.15726 0.15872 0.15960 0.15998 Eigenvalues --- 0.15999 0.16001 0.16004 0.16006 0.16011 Eigenvalues --- 0.16028 0.16159 0.16223 0.16617 0.17049 Eigenvalues --- 0.18979 0.19762 0.20789 0.22042 0.22349 Eigenvalues --- 0.22708 0.22964 0.23470 0.23645 0.24198 Eigenvalues --- 0.24405 0.24628 0.24868 0.24994 0.25026 Eigenvalues --- 0.25197 0.25825 0.26010 0.26103 0.27065 Eigenvalues --- 0.29564 0.29791 0.30969 0.31105 0.32255 Eigenvalues --- 0.33582 0.34585 0.34682 0.34993 0.35045 Eigenvalues --- 0.35107 0.35153 0.35423 0.35851 0.35950 Eigenvalues --- 0.35988 0.36003 0.36013 0.36050 0.36180 Eigenvalues --- 0.36447 0.36501 0.36678 0.37154 0.38564 Eigenvalues --- 0.39469 0.40493 0.41696 0.42446 0.42913 Eigenvalues --- 0.43669 0.44390 0.46116 0.46490 0.47092 Eigenvalues --- 0.47272 0.47491 0.47700 0.47921 0.48414 Eigenvalues --- 0.48941 0.49899 0.50371 0.52451 0.52918 Eigenvalues --- 0.53277 0.53733 0.54614 0.56614 0.60667 Eigenvalues --- 0.65673 0.69062 1.29335 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-3.63439788D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.68017875D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002265 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27545 0.00000 0.00000 0.00000 0.00000 3.27545 R2 3.23734 -0.00000 0.00000 -0.00000 -0.00000 3.23734 R3 2.56532 -0.00000 0.00000 -0.00000 -0.00000 2.56532 R4 2.53478 0.00000 0.00000 0.00000 0.00000 2.53478 R5 2.65006 0.00000 0.00000 0.00000 0.00000 2.65006 R6 1.83392 -0.00000 0.00000 -0.00000 -0.00000 1.83392 R7 2.54774 0.00000 0.00000 -0.00000 -0.00000 2.54774 R8 2.54093 -0.00000 0.00000 -0.00000 -0.00000 2.54093 R9 2.72097 -0.00000 0.00000 -0.00000 -0.00000 2.72097 R10 2.49165 -0.00000 0.00000 -0.00000 -0.00000 2.49165 R11 2.56303 -0.00000 0.00000 0.00000 0.00000 2.56303 R12 2.48691 0.00000 0.00000 0.00000 0.00000 2.48691 R13 2.45779 -0.00000 0.00000 -0.00000 -0.00000 2.45779 R14 2.60049 -0.00000 0.00000 0.00000 0.00000 2.60049 R15 2.18994 -0.00000 0.00000 -0.00000 -0.00000 2.18994 R16 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R17 2.03596 0.00000 0.00000 0.00000 0.00000 2.03596 R18 2.92436 -0.00000 0.00000 0.00000 0.00000 2.92436 R19 2.05397 0.00000 0.00000 -0.00000 -0.00000 2.05397 R20 2.05527 -0.00000 0.00000 -0.00000 -0.00000 2.05527 R21 2.95011 -0.00000 0.00000 -0.00000 -0.00000 2.95011 R22 2.86655 -0.00000 0.00000 0.00000 0.00000 2.86655 R23 2.88940 -0.00000 0.00000 0.00000 0.00000 2.88940 R24 2.83308 0.00000 0.00000 0.00000 0.00000 2.83308 R25 2.06002 0.00000 0.00000 0.00000 0.00000 2.06002 R26 2.05621 -0.00000 0.00000 0.00000 0.00000 2.05621 R27 2.05719 0.00000 0.00000 -0.00000 -0.00000 2.05719 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58350 -0.00000 0.00000 0.00000 0.00000 2.58350 R30 2.03345 0.00000 0.00000 -0.00000 -0.00000 2.03345 R31 2.77062 -0.00000 0.00000 0.00000 0.00000 2.77062 R32 2.69818 0.00000 0.00000 0.00000 0.00000 2.69818 R33 2.64210 -0.00000 0.00000 0.00000 0.00000 2.64210 R34 2.64100 -0.00000 0.00000 0.00000 0.00000 2.64100 R35 2.61008 -0.00000 0.00000 -0.00000 -0.00000 2.61008 R36 2.04280 0.00000 0.00000 -0.00000 -0.00000 2.04280 R37 2.64216 0.00000 0.00000 0.00000 0.00000 2.64216 R38 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R39 2.63992 0.00000 0.00000 0.00000 0.00000 2.63992 R40 2.61246 -0.00000 0.00000 0.00000 0.00000 2.61246 R41 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R42 2.04052 -0.00000 0.00000 -0.00000 -0.00000 2.04052 R43 2.62831 -0.00000 0.00000 -0.00000 -0.00000 2.62831 R44 2.62607 0.00000 0.00000 0.00000 0.00000 2.62607 R45 2.61276 0.00000 0.00000 -0.00000 -0.00000 2.61276 R46 2.03734 -0.00000 0.00000 -0.00000 -0.00000 2.03734 R47 2.61238 -0.00000 0.00000 -0.00000 -0.00000 2.61238 R48 2.62243 0.00000 0.00000 0.00000 0.00000 2.62243 R49 2.04018 -0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60803 -0.00000 0.00000 -0.00000 -0.00000 2.60803 R51 2.04074 0.00000 0.00000 0.00000 0.00000 2.04074 A1 1.56128 -0.00000 0.00000 -0.00000 -0.00000 1.56128 A2 1.86094 -0.00000 0.00000 -0.00000 -0.00000 1.86094 A3 1.91584 0.00000 0.00000 0.00000 0.00000 1.91584 A4 2.12337 0.00000 0.00000 -0.00000 -0.00000 2.12337 A5 2.24138 -0.00000 0.00000 0.00000 0.00000 2.24138 A6 1.78269 0.00000 0.00000 -0.00000 -0.00000 1.78269 A7 1.78443 0.00000 0.00000 0.00000 0.00000 1.78443 A8 1.95915 0.00000 0.00000 0.00000 0.00000 1.95915 A9 2.01394 -0.00000 0.00000 -0.00000 -0.00000 2.01394 A10 2.12032 0.00000 0.00000 0.00000 0.00000 2.12032 A11 2.14890 0.00000 0.00000 -0.00000 -0.00000 2.14890 A12 1.92785 -0.00000 0.00000 -0.00000 -0.00000 1.92785 A13 2.13772 0.00000 0.00000 0.00000 0.00000 2.13772 A14 2.21756 -0.00000 0.00000 -0.00000 -0.00000 2.21756 A15 1.97336 0.00000 0.00000 0.00000 0.00000 1.97336 A16 1.88252 -0.00000 0.00000 0.00000 0.00000 1.88252 A17 1.88178 -0.00000 0.00000 -0.00000 -0.00000 1.88178 A18 1.92858 -0.00000 0.00000 -0.00000 -0.00000 1.92858 A19 1.89594 0.00000 0.00000 0.00000 0.00000 1.89594 A20 1.90001 0.00000 0.00000 0.00000 0.00000 1.90001 A21 1.91750 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 0.000023 0.000004 NO Predicted change in Energy=-8.354917D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901144 8.086299 6.690741 2 9 0 -1.728375 11.014378 3.034118 3 9 0 2.309238 9.219936 -0.088451 4 8 0 1.183025 8.321571 4.465797 5 7 0 1.082098 11.276542 4.991513 6 7 0 2.353290 11.065681 5.388092 7 7 0 2.189114 12.999839 4.228905 8 7 0 -0.473190 7.322539 6.508630 9 7 0 3.562756 4.012974 12.045115 10 6 0 2.973041 12.125799 4.907915 11 6 0 1.006467 12.426898 4.299470 12 6 0 0.044180 10.308598 5.234524 13 6 0 0.064047 9.132857 4.228539 14 6 0 -1.251568 8.307420 4.386445 15 6 0 -1.243530 7.077580 3.477991 16 6 0 -1.419507 7.883127 5.814513 17 6 0 -2.169783 7.365912 8.062220 18 6 0 -0.873566 7.026036 7.791397 19 6 0 2.812860 4.525958 11.325757 20 6 0 0.072007 6.389152 8.713281 21 6 0 -0.186726 6.321750 10.085615 22 6 0 0.705726 5.710479 10.944436 23 6 0 1.886740 5.156814 10.440901 24 6 0 2.159057 5.225001 9.072411 25 6 0 1.257279 5.835932 8.221092 26 6 0 0.181199 9.636756 2.802572 27 6 0 1.215631 9.197572 1.983114 28 6 0 1.303585 9.659252 0.682833 29 6 0 0.394440 10.553025 0.148332 30 6 0 -0.638787 11.002653 0.958316 31 6 0 -0.723229 10.538851 2.255413 32 1 0 4.028614 12.277129 5.059689 33 1 0 0.081387 12.794387 3.887239 34 1 0 1.035047 7.887708 5.321176 35 1 0 -2.084296 8.956772 4.115794 36 1 0 -2.728239 7.215795 8.969683 37 1 0 -1.085716 6.764846 10.490643 38 1 0 0.501053 5.664413 12.004125 39 1 0 3.072598 4.797663 8.685235 40 1 0 1.460723 5.884192 7.161732 41 1 0 1.945491 8.504570 2.369609 42 1 0 0.500681 10.889569 -0.871975 43 1 0 -1.373832 11.707974 0.599920 44 1 0 -0.910527 10.826683 5.195695 45 1 0 0.187944 9.910946 6.236565 46 1 0 -0.383972 6.452766 3.711922 47 1 0 -2.151506 6.493591 3.618085 48 1 0 -1.181186 7.376827 2.433272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829071 0.000000 3 F 8.625002 5.410432 0.000000 4 O 4.656841 4.216297 4.776671 0.000000 5 N 5.378777 3.434950 5.616185 3.003068 0.000000 6 N 6.179215 4.712092 5.779380 3.122545 1.348209 7 N 7.490944 4.551515 5.739483 4.791088 2.185591 8 N 2.551755 5.222777 7.406990 2.813233 4.511619 9 N 9.329700 12.578307 13.263001 9.037323 10.424318 10 C 7.348611 5.181668 5.817933 4.227502 2.074583 11 C 6.310975 3.328016 5.588888 4.112487 1.344605 12 C 3.966625 2.912364 5.886403 2.415820 1.439876 13 C 3.993756 2.859990 4.866710 1.402351 2.492778 14 C 2.842495 3.063292 5.791090 2.435926 3.824629 15 C 3.753260 3.991300 5.470956 2.900248 5.032948 16 C 1.733293 4.198896 7.108838 2.963856 4.295419 17 C 1.713126 6.227997 9.483273 5.008878 5.941128 18 C 2.539030 6.266520 8.776984 4.119174 5.452594 19 C 8.173693 11.466198 12.351973 8.007628 9.417462 20 C 3.976255 7.542346 9.512572 4.796845 6.225626 21 C 4.691148 8.609358 10.869266 6.120283 7.218709 22 C 6.062009 9.830022 11.688119 7.001313 8.158432 23 C 6.750512 10.111407 11.294013 6.797998 8.233733 24 C 6.282119 9.224424 9.995172 5.635804 7.377989 25 C 4.969770 7.914236 9.033638 4.504016 6.329385 26 C 5.198328 2.365994 3.613904 2.345140 2.879579 27 C 6.351734 3.615600 2.342618 2.632899 3.659291 28 C 7.499926 4.069114 1.341349 4.014317 4.607538 29 C 7.729730 3.612056 2.345132 4.923591 4.944972 30 C 6.817924 2.344418 3.600646 4.775942 4.393533 31 C 5.516381 1.357507 4.053282 3.665505 3.360005 32 H 8.261049 6.232206 6.229449 4.908821 3.112520 33 H 6.238687 2.677963 5.791903 4.642674 2.127133 34 H 4.172379 4.758488 5.715108 0.970468 3.405156 35 H 2.838189 2.351690 6.086713 3.346845 4.021724 36 H 2.445659 7.117576 10.556635 6.066771 6.843549 37 H 4.413760 8.606469 11.378507 6.623395 7.436078 38 H 6.758145 10.679583 12.733486 8.021967 9.000574 39 H 7.104839 9.676363 9.854785 5.813095 7.718909 40 H 4.908869 7.316170 8.025729 3.644996 5.825002 41 H 6.506689 4.498666 2.585754 2.238045 3.911988 42 H 8.753595 4.499092 2.583111 5.962551 5.904937 43 H 7.248953 2.555796 4.497688 5.740231 5.050130 44 H 3.702354 2.318732 6.393021 3.345339 2.052953 45 H 3.616363 3.891723 6.706953 2.579132 2.052929 46 H 4.228232 4.803659 5.417882 2.552692 5.201492 47 H 3.541171 4.577944 6.408557 3.896052 5.934570 48 H 4.646251 3.727225 4.683929 3.257789 5.184093 6 7 8 9 10 6 N 0.000000 7 N 2.260892 0.000000 8 N 4.822417 6.672087 0.000000 9 N 9.773406 11.989320 7.608860 0.000000 10 C 1.318526 1.356297 6.124549 10.821521 0.000000 11 C 2.202711 1.316014 5.755367 11.718522 2.080451 12 C 2.434902 3.585358 3.287486 9.919648 3.462242 13 C 3.212631 4.412421 2.960522 9.977627 4.228652 14 C 4.648257 5.820817 2.465670 10.013751 5.718327 15 C 5.700048 6.886223 3.136591 10.290181 6.731171 16 C 4.954239 6.458873 1.300605 8.866873 6.173870 17 C 6.426309 8.089216 2.300858 7.743879 7.684712 18 C 5.701510 7.599848 1.376120 6.844970 7.008455 19 C 8.845059 11.070729 6.467125 1.158867 9.948465 20 C 6.175035 8.263954 2.455389 5.378910 7.470336 21 C 7.143059 9.194702 3.725381 4.819617 8.395219 22 C 7.890857 10.021655 4.864664 3.500805 9.095968 23 C 7.788663 10.009664 5.071725 2.586678 8.964415 24 C 6.908363 9.160162 4.231001 3.503762 8.101025 25 C 6.047926 8.253935 2.852552 4.823023 7.313235 26 C 3.666703 4.168510 4.417996 11.335187 4.292107 27 C 4.046970 4.521999 5.181521 11.559971 4.496383 28 C 5.021890 4.951597 6.523578 12.887427 5.169357 29 C 5.617382 5.085158 7.186251 13.940729 5.637058 30 C 5.345971 4.762618 6.661580 13.763201 5.468646 31 C 4.422238 4.293352 5.338261 12.521781 4.818359 32 H 2.093362 2.143891 6.849352 10.830950 1.077111 33 H 3.225294 2.145101 6.092649 12.481350 3.138543 34 H 3.441185 5.353392 2.001060 8.161754 4.678463 35 H 5.075274 5.883980 3.315425 10.918080 6.020535 36 H 7.312411 8.950447 3.339673 7.700193 8.550479 37 H 7.507329 9.423854 4.067265 5.621163 8.739576 38 H 8.739357 10.821832 5.822284 3.478930 9.910420 39 H 7.118751 9.376306 4.866747 3.484937 8.244976 40 H 5.548902 7.730748 2.497079 5.636261 6.806207 41 H 3.979551 4.870706 4.937480 10.789133 4.540061 42 H 6.530820 5.772610 8.255027 14.950421 6.406868 43 H 6.101685 5.247193 7.413235 14.648393 6.134224 44 H 3.278206 3.907053 3.767504 10.646664 4.105195 45 H 2.596544 4.192450 2.685325 8.939502 3.798375 46 H 5.619709 7.053524 2.930195 9.537891 6.699495 47 H 6.658087 7.845084 3.443712 10.479556 7.723109 48 H 5.901790 6.797167 4.136756 11.234235 6.777477 11 12 13 14 15 11 C 0.000000 12 C 2.507493 0.000000 13 C 3.426936 1.547503 0.000000 14 C 4.698552 2.530397 1.561129 0.000000 15 C 5.861102 3.896547 2.548969 1.529006 0.000000 16 C 5.369038 2.891656 2.505608 1.499202 2.477743 17 C 7.061192 4.642940 4.775898 3.903956 4.685748 18 C 6.700552 4.260877 4.244028 3.657667 4.329550 19 C 10.726445 8.843508 8.896629 8.886680 9.195245 20 C 7.537195 5.240665 5.257460 4.914581 5.441767 21 C 8.495647 6.283419 6.501581 6.128402 6.734152 22 C 9.452846 7.360940 7.564899 7.319996 7.836860 23 C 9.557519 7.552633 7.597669 7.512105 7.872106 24 C 8.716464 6.711560 6.566849 6.564445 6.804939 25 C 7.673517 5.513251 5.313567 5.206446 5.503885 26 C 3.272104 2.526764 1.516911 2.515673 3.005898 27 C 3.979674 3.630199 2.524335 3.557449 3.574422 28 C 4.563793 4.767142 3.792832 4.698191 4.578835 29 C 4.595424 5.104094 4.332911 5.070866 5.084121 30 C 3.987311 4.385672 3.832032 4.403618 4.703262 31 C 3.276391 3.084969 2.547518 3.130451 3.707533 32 H 3.119893 4.447628 5.127869 6.640193 7.571828 33 H 1.077384 2.827669 3.677443 4.707319 5.882582 34 H 4.652843 2.617257 1.920181 2.505691 3.040650 35 H 4.650627 2.758514 2.158494 1.090113 2.155236 36 H 7.931867 5.585977 5.826700 4.937435 5.690531 37 H 8.646774 6.439071 6.792892 6.298276 7.021396 38 H 10.263934 8.222206 8.525304 8.251436 8.816778 39 H 9.039306 7.172804 6.907056 7.035367 7.137393 40 H 7.155829 5.029522 4.594361 4.575016 4.723040 41 H 4.471106 3.882941 2.718491 3.785192 3.665332 42 H 5.418768 6.151037 5.412202 6.114643 6.041170 43 H 4.457505 5.044657 4.676067 5.090824 5.453514 44 H 2.653069 1.086915 2.180420 2.667935 4.137290 45 H 3.279075 1.087603 2.157068 2.840147 4.205569 46 H 6.161882 4.167621 2.765954 2.155793 1.088097 47 H 6.755828 4.689157 3.499580 2.165697 1.088619 48 H 5.811346 4.236014 2.803075 2.164681 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.425409 0.000000 18 C 2.222775 1.367128 0.000000 19 C 7.717340 6.598693 5.686109 0.000000 20 C 3.586004 2.530527 1.466151 4.220048 0.000000 21 C 4.711683 3.019424 2.496238 3.709493 1.398137 22 C 5.962644 4.395018 3.763842 2.447143 2.416661 23 C 6.306149 5.195538 4.258304 1.427813 2.792236 24 C 5.521382 4.933847 3.752536 2.448201 2.416609 25 C 4.140992 3.756439 2.478202 3.711444 1.397559 26 C 3.835266 6.192555 5.728592 10.280593 6.745022 27 C 4.832322 7.195244 6.543429 10.566935 7.381750 28 C 6.074865 8.472251 7.887046 11.912198 8.757764 29 C 6.521071 8.908566 8.512575 12.927070 9.528910 30 C 5.824399 8.126210 7.909463 12.702177 9.051469 31 C 4.494982 6.773408 6.558170 11.442463 7.717283 32 H 7.039818 8.459041 7.685543 10.041033 7.979457 33 H 5.485212 7.208784 7.030524 11.452486 8.019838 34 H 2.503645 4.249297 3.238406 7.107530 3.831382 35 H 2.116673 4.255869 4.324774 9.777414 5.690272 36 H 3.480403 1.076056 2.205488 6.594702 2.930948 37 H 4.819561 2.726486 2.720139 4.572629 2.154179 38 H 6.850002 5.056390 4.635803 2.664717 3.396908 39 H 6.159557 5.870827 4.619178 2.667142 3.396641 40 H 3.755857 4.023300 2.673797 4.583905 2.142620 41 H 4.855591 7.116026 6.287203 9.838408 6.944573 42 H 7.578585 9.968319 9.584856 13.950857 10.597860 43 H 6.467111 8.670234 8.595822 13.570311 9.808513 44 H 3.050659 4.666864 4.602603 9.546749 5.747213 45 H 2.621846 3.920343 3.444853 7.860545 4.307040 46 H 2.745752 4.790412 4.148549 8.479553 5.022505 47 H 2.700172 4.528975 4.396950 9.376819 5.560211 48 H 3.427233 5.715111 5.378401 10.156582 6.479545 21 22 23 24 25 21 C 0.000000 22 C 1.381194 0.000000 23 C 2.404696 1.398172 0.000000 24 C 2.780672 2.419161 1.396987 0.000000 25 C 2.407824 2.781466 2.405197 1.382456 0.000000 26 C 8.010452 9.054321 9.017917 7.917473 6.705563 27 C 8.711342 9.629388 9.397461 8.181046 7.086235 28 C 10.088224 11.011391 10.762524 9.527825 8.452531 29 C 10.816239 11.836511 11.716784 10.542338 9.389617 30 C 10.267561 11.381450 11.422414 10.346388 9.112518 31 C 8.909761 10.042619 10.138070 9.111314 7.850426 32 H 8.859772 9.422989 9.178451 8.326445 7.691800 33 H 8.965868 10.018762 10.224594 9.407355 8.281612 34 H 5.161863 6.039025 5.864703 4.735522 3.559309 35 H 6.795798 8.059342 8.379486 7.516663 6.144855 36 H 2.916146 4.237657 5.263261 5.278208 4.283546 37 H 1.081002 2.127647 3.379902 3.861484 3.391662 38 H 2.141451 1.080256 2.149756 3.396617 3.861688 39 H 3.860971 3.396955 2.148863 1.080315 2.142152 40 H 3.384470 3.861223 3.385782 2.138434 1.079798 41 H 8.297457 9.103385 8.738231 7.465168 6.468007 42 H 11.891437 12.903201 12.758010 11.564098 10.430511 43 H 10.972650 12.136866 12.263521 11.238032 9.974261 44 H 6.688021 7.863577 8.214883 7.471955 6.225753 45 H 5.276163 6.330566 6.569941 5.821116 4.656991 46 H 6.378090 7.351713 7.219057 6.058816 4.838058 47 H 6.761571 7.902687 8.040226 7.066821 5.765415 48 H 7.788485 8.875645 8.857920 7.737296 6.466787 26 27 28 29 30 26 C 0.000000 27 C 1.390843 0.000000 28 C 2.398656 1.382612 0.000000 29 C 2.816027 2.424465 1.382412 0.000000 30 C 2.437075 2.783414 2.377692 1.387730 0.000000 31 C 1.389658 2.373258 2.711950 2.385199 1.380110 32 H 5.183507 5.182842 5.782381 6.348321 6.342726 33 H 3.340225 4.224841 4.646618 4.370484 3.508213 34 H 3.183016 3.590406 4.972395 5.854281 5.615973 35 H 2.705439 3.936474 4.874057 4.942966 4.030483 36 H 7.235961 8.264000 9.534042 9.935011 9.104290 37 H 8.304179 9.142889 10.501404 11.113261 10.441457 38 H 10.027481 10.649624 12.032225 12.824574 12.320955 39 H 8.147560 8.229578 9.529055 10.638394 10.582134 40 H 5.892469 6.152775 7.500127 8.492510 8.311976 41 H 2.140567 1.078112 2.142557 3.396468 3.861432 42 H 3.895370 3.394929 2.139103 1.079619 2.158967 43 H 3.399962 3.862727 3.372343 2.159775 1.079916 44 H 2.887010 4.182729 5.160534 5.220507 4.249728 45 H 3.444929 4.433609 5.670268 6.125478 5.453001 46 H 3.359185 3.616831 4.722793 5.487915 5.324354 47 H 3.998257 4.617603 5.529445 5.916082 5.449250 48 H 2.664536 3.043433 3.800998 4.218030 3.951747 31 32 33 34 35 31 C 0.000000 32 H 5.784944 0.000000 33 H 2.897880 4.150035 0.000000 34 H 4.418031 5.319477 5.200110 0.000000 35 H 2.795799 7.020212 4.412449 3.510861 0.000000 36 H 7.755268 9.303774 8.052697 5.284448 5.196720 37 H 9.066065 9.275608 9.017896 5.699285 6.814720 38 H 10.967971 10.217479 10.811867 7.063284 8.930253 39 H 9.418713 8.366658 9.793656 5.001688 8.048077 40 H 7.106860 7.202937 7.770178 2.753710 5.593357 41 H 3.357589 5.080170 4.917379 3.149789 4.415068 42 H 3.376613 7.039621 5.143370 6.903031 5.941015 43 H 2.128566 7.028506 3.755586 6.533559 4.520535 44 H 2.960268 5.149505 2.562774 3.526837 2.457740 45 H 4.132078 4.662038 3.720876 2.376765 3.251337 46 H 4.351161 7.430383 6.361089 2.581157 3.053565 47 H 4.501220 8.586118 6.690164 3.872752 2.513861 48 H 3.199961 7.619254 5.749615 3.675960 2.478450 36 37 38 39 40 36 H 0.000000 37 H 2.283541 0.000000 38 H 4.694992 2.453449 0.000000 39 H 6.291103 4.941749 4.287088 0.000000 40 H 4.752815 4.282704 4.941461 2.469767 0.000000 41 H 8.189362 8.841157 10.147747 7.409363 5.483231 42 H 10.990031 12.191764 13.895906 11.621805 9.513986 43 H 9.595156 11.060919 13.042074 11.528029 9.220006 44 H 5.530422 6.675754 8.660040 8.024416 5.823774 45 H 4.820570 5.442182 7.169088 6.361044 4.323268 46 H 5.807052 6.822089 8.376479 6.278621 3.953146 47 H 5.430820 6.959997 8.834550 7.472848 5.096764 48 H 6.718926 8.081143 9.867295 7.989606 5.618360 41 42 43 44 45 41 H 0.000000 42 H 4.275929 0.000000 43 H 4.940800 2.519933 0.000000 44 H 4.640668 6.229934 4.702390 0.000000 45 H 4.474395 7.182399 6.118842 1.768791 0.000000 46 H 3.382026 6.440492 6.187211 4.648654 4.319713 47 H 4.731607 6.820510 6.074857 4.775413 4.899774 48 H 3.324449 5.108101 4.707135 4.427837 4.770882 46 47 48 46 H 0.000000 47 H 1.770494 0.000000 48 H 1.767593 1.767883 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393422 0.0703518 0.0656439 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.7053103240 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.6654877802 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65150.chk" B after Tr= -0.000020 -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= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2407 1647. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 1.88D-15 for 3454 3305. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54787844 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 -0.000000234 0.000000562 -0.000000522 2 9 0.000000997 0.000001008 0.000000298 3 9 0.000001057 0.000000745 0.000000414 4 8 0.000000208 -0.000000091 0.000000165 5 7 0.000000489 0.000000219 0.000001176 6 7 0.000000815 -0.000000716 0.000000582 7 7 0.000001282 0.000000027 0.000001871 8 7 -0.000000478 0.000000033 -0.000000487 9 7 -0.000002138 -0.000002279 -0.000000541 10 6 0.000000971 -0.000000428 0.000000964 11 6 0.000001274 -0.000000349 0.000000404 12 6 0.000000450 0.000000025 0.000000378 13 6 0.000000260 0.000000490 0.000000080 14 6 0.000000230 0.000000691 -0.000000304 15 6 -0.000000094 0.000000858 -0.000000500 16 6 -0.000000245 0.000000229 -0.000000442 17 6 -0.000000787 0.000000013 -0.000000700 18 6 -0.000000787 -0.000000210 -0.000000413 19 6 -0.000002021 -0.000001797 -0.000000710 20 6 -0.000000994 -0.000000661 -0.000000484 21 6 -0.000001198 -0.000000953 -0.000000484 22 6 -0.000001310 -0.000001392 -0.000000689 23 6 -0.000001581 -0.000001530 -0.000000434 24 6 -0.000001441 -0.000001293 -0.000000268 25 6 -0.000000973 -0.000000920 -0.000000449 26 6 0.000000661 0.000000676 0.000000207 27 6 0.000000746 0.000000510 0.000000277 28 6 0.000000857 0.000000928 0.000000422 29 6 0.000001390 0.000001159 0.000000426 30 6 0.000001321 0.000001215 0.000000444 31 6 0.000000926 0.000001052 0.000000274 32 1 0.000000968 -0.000000821 0.000001423 33 1 0.000001305 0.000000453 0.000000904 34 1 -0.000000118 -0.000000120 -0.000000037 35 1 0.000000275 0.000000937 -0.000000273 36 1 -0.000000820 -0.000000043 -0.000000751 37 1 -0.000001198 -0.000000734 -0.000000611 38 1 -0.000001685 -0.000001479 -0.000000663 39 1 -0.000001451 -0.000001409 -0.000000431 40 1 -0.000000928 -0.000000678 -0.000000470 41 1 0.000000458 0.000000318 0.000000238 42 1 0.000001543 0.000001380 0.000000580 43 1 0.000001513 0.000001519 0.000000473 44 1 0.000000545 0.000000374 0.000000275 45 1 0.000000221 -0.000000159 0.000000318 46 1 -0.000000252 0.000000569 -0.000000584 47 1 -0.000000232 0.000001030 -0.000000838 48 1 0.000000205 0.000001042 -0.000000508 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002279 RMS 0.000000867 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 0.000000069 Search for a local minimum. Step number 27 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 27 DE= -4.32D-11 DEPred=-8.35D-12 R= 5.17D+00 Trust test= 5.17D+00 RLast= 6.83D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 0 1 1 -1 0 0 Eigenvalues --- 0.00162 0.00253 0.00306 0.00447 0.00691 Eigenvalues --- 0.00875 0.01123 0.01342 0.01694 0.01748 Eigenvalues --- 0.01838 0.01869 0.01933 0.02109 0.02123 Eigenvalues --- 0.02183 0.02192 0.02218 0.02229 0.02231 Eigenvalues --- 0.02249 0.02256 0.02262 0.02269 0.02282 Eigenvalues --- 0.02299 0.02308 0.02315 0.02330 0.02401 Eigenvalues --- 0.02476 0.02578 0.02610 0.03727 0.04579 Eigenvalues --- 0.04846 0.05001 0.05364 0.05531 0.05612 Eigenvalues --- 0.05712 0.05984 0.06428 0.06721 0.07262 Eigenvalues --- 0.07522 0.08129 0.08247 0.09514 0.12776 Eigenvalues --- 0.15444 0.15724 0.15877 0.15959 0.15998 Eigenvalues --- 0.15999 0.16001 0.16004 0.16006 0.16011 Eigenvalues --- 0.16029 0.16137 0.16205 0.16628 0.17052 Eigenvalues --- 0.18980 0.19771 0.20780 0.22042 0.22337 Eigenvalues --- 0.22729 0.22963 0.23435 0.23647 0.24142 Eigenvalues --- 0.24403 0.24627 0.24861 0.24994 0.25025 Eigenvalues --- 0.25209 0.25796 0.25990 0.26096 0.27070 Eigenvalues --- 0.29543 0.29765 0.30949 0.30998 0.32306 Eigenvalues --- 0.33597 0.34577 0.34651 0.34990 0.35047 Eigenvalues --- 0.35111 0.35148 0.35424 0.35851 0.35950 Eigenvalues --- 0.35990 0.36005 0.36015 0.36048 0.36181 Eigenvalues --- 0.36445 0.36498 0.36681 0.37173 0.38560 Eigenvalues --- 0.39393 0.40459 0.41619 0.42464 0.42914 Eigenvalues --- 0.43607 0.44350 0.46116 0.46500 0.47092 Eigenvalues --- 0.47264 0.47434 0.47690 0.47920 0.48407 Eigenvalues --- 0.48930 0.49805 0.50380 0.52464 0.52925 Eigenvalues --- 0.53251 0.53761 0.54609 0.56542 0.60607 Eigenvalues --- 0.65643 0.68727 1.29236 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-1.12229518D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.62354277D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004933 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27545 0.00000 0.00000 -0.00000 -0.00000 3.27545 R2 3.23734 -0.00000 0.00000 0.00000 0.00000 3.23734 R3 2.56532 -0.00000 0.00000 0.00000 0.00000 2.56532 R4 2.53478 0.00000 0.00000 -0.00000 -0.00000 2.53478 R5 2.65006 0.00000 0.00000 -0.00000 -0.00000 2.65006 R6 1.83392 -0.00000 0.00000 0.00000 0.00000 1.83392 R7 2.54774 0.00000 0.00000 -0.00000 -0.00000 2.54774 R8 2.54093 -0.00000 0.00000 0.00000 0.00000 2.54093 R9 2.72097 0.00000 0.00000 -0.00000 -0.00000 2.72097 R10 2.49165 0.00000 0.00000 0.00000 0.00000 2.49165 R11 2.56303 -0.00000 0.00000 -0.00000 -0.00000 2.56303 R12 2.48691 0.00000 0.00000 -0.00000 -0.00000 2.48691 R13 2.45779 -0.00000 0.00000 0.00000 0.00000 2.45779 R14 2.60049 0.00000 0.00000 -0.00000 -0.00000 2.60049 R15 2.18994 -0.00000 0.00000 0.00000 0.00000 2.18994 R16 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R17 2.03596 0.00000 0.00000 0.00000 0.00000 2.03596 R18 2.92436 -0.00000 0.00000 0.00000 0.00000 2.92436 R19 2.05397 0.00000 0.00000 0.00000 0.00000 2.05397 R20 2.05527 0.00000 0.00000 0.00000 0.00000 2.05527 R21 2.95011 -0.00000 0.00000 0.00000 0.00000 2.95011 R22 2.86655 0.00000 0.00000 0.00000 0.00000 2.86655 R23 2.88940 -0.00000 0.00000 -0.00000 -0.00000 2.88940 R24 2.83308 0.00000 0.00000 -0.00000 -0.00000 2.83308 R25 2.06002 0.00000 0.00000 -0.00000 -0.00000 2.06002 R26 2.05621 -0.00000 0.00000 -0.00000 -0.00000 2.05621 R27 2.05719 0.00000 0.00000 -0.00000 -0.00000 2.05719 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58350 0.00000 0.00000 -0.00000 -0.00000 2.58350 R30 2.03345 -0.00000 0.00000 0.00000 0.00000 2.03345 R31 2.77062 0.00000 0.00000 -0.00000 -0.00000 2.77062 R32 2.69818 -0.00000 0.00000 -0.00000 -0.00000 2.69817 R33 2.64210 0.00000 0.00000 -0.00000 -0.00000 2.64210 R34 2.64100 0.00000 0.00000 0.00000 0.00000 2.64100 R35 2.61008 -0.00000 0.00000 0.00000 0.00000 2.61008 R36 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 R37 2.64216 -0.00000 0.00000 -0.00000 -0.00000 2.64216 R38 2.04139 -0.00000 0.00000 -0.00000 -0.00000 2.04139 R39 2.63992 -0.00000 0.00000 0.00000 0.00000 2.63992 R40 2.61246 -0.00000 0.00000 -0.00000 -0.00000 2.61246 R41 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R42 2.04052 0.00000 0.00000 0.00000 0.00000 2.04052 R43 2.62831 0.00000 0.00000 0.00000 0.00000 2.62831 R44 2.62607 -0.00000 0.00000 -0.00000 -0.00000 2.62607 R45 2.61276 0.00000 0.00000 0.00000 0.00000 2.61276 R46 2.03734 -0.00000 0.00000 0.00000 0.00000 2.03734 R47 2.61238 -0.00000 0.00000 0.00000 0.00000 2.61238 R48 2.62243 0.00000 0.00000 -0.00000 -0.00000 2.62243 R49 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60803 -0.00000 0.00000 -0.00000 -0.00000 2.60803 R51 2.04074 0.00000 0.00000 -0.00000 -0.00000 2.04074 A1 1.56128 0.00000 0.00000 0.00000 0.00000 1.56128 A2 1.86094 0.00000 0.00000 0.00000 0.00000 1.86094 A3 1.91584 -0.00000 0.00000 -0.00000 -0.00000 1.91584 A4 2.12337 0.00000 0.00000 0.00000 0.00000 2.12337 A5 2.24138 0.00000 0.00000 -0.00000 -0.00000 2.24138 A6 1.78269 -0.00000 0.00000 0.00000 0.00000 1.78269 A7 1.78443 0.00000 0.00000 -0.00000 -0.00000 1.78443 A8 1.95915 0.00000 0.00000 -0.00000 -0.00000 1.95915 A9 2.01394 0.00000 0.00000 0.00000 0.00000 2.01394 A10 2.12032 -0.00000 0.00000 -0.00000 -0.00000 2.12032 A11 2.14890 0.00000 0.00000 0.00000 0.00000 2.14890 A12 1.92785 0.00000 0.00000 0.00000 0.00000 1.92785 A13 2.13772 0.00000 0.00000 -0.00000 -0.00000 2.13772 A14 2.21756 -0.00000 0.00000 -0.00000 -0.00000 2.21756 A15 1.97336 0.00000 0.00000 0.00000 0.00000 1.97336 A16 1.88252 -0.00000 0.00000 -0.00000 -0.00000 1.88252 A17 1.88178 0.00000 0.00000 0.00000 0.00000 1.88178 A18 1.92858 -0.00000 0.00000 -0.00000 -0.00000 1.92858 A19 1.89594 -0.00000 0.00000 0.00000 0.00000 1.89594 A20 1.90001 0.00000 0.00000 -0.00000 -0.00000 1.90001 A21 1.91750 0.00000 0.00000 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2.09695 A59 2.09222 0.00000 0.00000 0.00000 0.00000 2.09223 A60 2.09169 0.00000 0.00000 -0.00000 -0.00000 2.09169 A61 2.09049 -0.00000 0.00000 -0.00000 -0.00000 2.09049 A62 2.10100 -0.00000 0.00000 0.00000 0.00000 2.10100 A63 2.10747 -0.00000 0.00000 -0.00000 -0.00000 2.10747 A64 2.08015 0.00000 0.00000 -0.00000 -0.00000 2.08015 A65 2.09555 0.00000 0.00000 0.00000 0.00000 2.09555 A66 2.10180 0.00000 0.00000 0.00000 0.00000 2.10181 A67 2.13590 -0.00000 0.00000 -0.00000 -0.00000 2.13590 A68 2.04547 0.00000 0.00000 0.00000 0.00000 2.04547 A69 2.08975 -0.00000 0.00000 -0.00000 -0.00000 2.08975 A70 2.08893 0.00000 0.00000 -0.00000 -0.00000 2.08893 A71 2.10449 0.00000 0.00000 0.00000 0.00000 2.10449 A72 2.07042 -0.00000 0.00000 0.00000 0.00000 2.07042 A73 2.07429 -0.00000 0.00000 0.00000 0.00000 2.07429 A74 2.13847 0.00000 0.00000 -0.00000 -0.00000 2.13847 A75 2.06400 -0.00000 0.00000 0.00000 0.00000 2.06400 A76 2.09697 0.00000 0.00000 -0.00000 -0.00000 2.09697 A77 2.12219 0.00000 0.00000 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0.00000 3.13991 D85 0.00561 -0.00000 0.00000 0.00000 0.00000 0.00561 D86 3.13846 -0.00000 0.00000 -0.00000 -0.00000 3.13846 D87 -3.11845 0.00000 0.00000 0.00001 0.00001 -3.11845 D88 0.01439 0.00000 0.00000 0.00000 0.00000 0.01440 D89 3.13984 0.00000 0.00000 0.00000 0.00000 3.13984 D90 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D91 0.00693 0.00000 0.00000 0.00000 0.00000 0.00694 D92 -3.13223 0.00000 0.00000 0.00000 0.00000 -3.13223 D93 3.14032 0.00000 0.00000 0.00000 0.00000 3.14032 D94 0.00122 0.00000 0.00000 0.00000 0.00000 0.00122 D95 -0.00370 0.00000 0.00000 -0.00000 -0.00000 -0.00370 D96 3.14038 0.00000 0.00000 -0.00000 -0.00000 3.14038 D97 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D98 -3.13370 -0.00000 0.00000 -0.00000 -0.00000 -3.13370 D99 3.13956 -0.00000 0.00000 -0.00000 -0.00000 3.13956 D100 0.00539 0.00000 0.00000 -0.00000 -0.00000 0.00538 D101 3.13400 0.00000 0.00000 0.00000 0.00000 3.13400 D102 -0.01415 0.00000 0.00000 0.00000 0.00000 -0.01415 D103 -0.00351 0.00000 0.00000 -0.00000 -0.00000 -0.00351 D104 3.13152 -0.00000 0.00000 -0.00000 -0.00000 3.13152 D105 0.03078 -0.00000 0.00000 -0.00000 -0.00000 0.03077 D106 -3.13430 -0.00000 0.00000 -0.00000 -0.00000 -3.13430 D107 -3.11498 -0.00000 0.00000 -0.00000 -0.00000 -3.11498 D108 0.00313 -0.00000 0.00000 0.00000 0.00000 0.00313 D109 -3.14026 -0.00000 0.00000 -0.00000 -0.00000 -3.14026 D110 -0.00066 -0.00000 0.00000 0.00000 0.00000 -0.00066 D111 0.00795 0.00000 0.00000 0.00000 0.00000 0.00795 D112 -3.13564 0.00000 0.00000 0.00000 0.00000 -3.13564 D113 -3.13826 0.00000 0.00000 0.00000 0.00000 -3.13826 D114 -0.00363 0.00000 0.00000 0.00000 0.00000 -0.00363 D115 0.00534 -0.00000 0.00000 -0.00000 -0.00000 0.00534 D116 3.13996 -0.00000 0.00000 -0.00000 -0.00000 3.13996 D117 -0.00564 0.00000 0.00000 0.00000 0.00000 -0.00564 D118 3.13151 0.00000 0.00000 -0.00000 -0.00000 3.13151 D119 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D120 -0.00302 0.00000 0.00000 -0.00000 -0.00000 -0.00302 D121 3.11986 -0.00000 0.00000 -0.00000 -0.00000 3.11986 D122 0.00151 -0.00000 0.00000 -0.00000 -0.00000 0.00151 D123 -0.01739 0.00000 0.00000 0.00000 0.00000 -0.01739 D124 -3.13574 0.00000 0.00000 0.00000 0.00000 -3.13574 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000295 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-3.783656D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901135 8.086301 6.690735 2 9 0 -1.728378 11.014363 3.034123 3 9 0 2.309259 9.219972 -0.088445 4 8 0 1.183033 8.321566 4.465794 5 7 0 1.082082 11.276542 4.991515 6 7 0 2.353282 11.065686 5.388070 7 7 0 2.189068 12.999866 4.228925 8 7 0 -0.473187 7.322522 6.508621 9 7 0 3.562740 4.012963 12.045123 10 6 0 2.973015 12.125821 4.907907 11 6 0 1.006430 12.426907 4.299490 12 6 0 0.044176 10.308584 5.234527 13 6 0 0.064053 9.132848 4.228537 14 6 0 -1.251559 8.307405 4.386436 15 6 0 -1.243512 7.077566 3.477981 16 6 0 -1.419503 7.883112 5.814503 17 6 0 -2.169775 7.365918 8.062216 18 6 0 -0.873561 7.026032 7.791391 19 6 0 2.812848 4.525949 11.325763 20 6 0 0.072010 6.389149 8.713277 21 6 0 -0.186685 6.321831 10.085623 22 6 0 0.705763 5.710558 10.944447 23 6 0 1.886732 5.156807 10.440903 24 6 0 2.159012 5.224911 9.072402 25 6 0 1.257239 5.835846 8.221080 26 6 0 0.181206 9.636756 2.802573 27 6 0 1.215644 9.197585 1.983116 28 6 0 1.303599 9.659276 0.682838 29 6 0 0.394451 10.553046 0.148341 30 6 0 -0.638782 11.002661 0.958324 31 6 0 -0.723226 10.538849 2.255418 32 1 0 4.028587 12.277161 5.059671 33 1 0 0.081341 12.794393 3.887277 34 1 0 1.035057 7.887699 5.321172 35 1 0 -2.084289 8.956754 4.115781 36 1 0 -2.728228 7.215806 8.969681 37 1 0 -1.085637 6.764999 10.490656 38 1 0 0.501122 5.664559 12.004145 39 1 0 3.072519 4.797507 8.685220 40 1 0 1.460651 5.884042 7.161710 41 1 0 1.945507 8.504585 2.369609 42 1 0 0.500694 10.889600 -0.871963 43 1 0 -1.373831 11.707981 0.599931 44 1 0 -0.910536 10.826659 5.195701 45 1 0 0.187946 9.910930 6.236566 46 1 0 -0.383955 6.452753 3.711918 47 1 0 -2.151488 6.493575 3.618066 48 1 0 -1.181159 7.376814 2.433262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829050 0.000000 3 F 8.625004 5.410433 0.000000 4 O 4.656839 4.216296 4.776674 0.000000 5 N 5.378755 3.434939 5.616177 3.003075 0.000000 6 N 6.179205 4.712075 5.779344 3.122543 1.348208 7 N 7.490915 4.551500 5.739489 4.791107 2.185591 8 N 2.551756 5.222771 7.406997 2.813236 4.511623 9 N 9.329697 12.578301 13.263018 9.037328 10.424329 10 C 7.348595 5.181650 5.817909 4.227512 2.074583 11 C 6.310942 3.328004 5.588897 4.112502 1.344605 12 C 3.966604 2.912362 5.886400 2.415820 1.439876 13 C 3.993748 2.859988 4.866711 1.402350 2.492778 14 C 2.842495 3.063288 5.791094 2.435927 3.824628 15 C 3.753272 3.991300 5.470967 2.900247 5.032949 16 C 1.733293 4.198887 7.108843 2.963857 4.295416 17 C 1.713126 6.227978 9.483277 5.008876 5.941107 18 C 2.539030 6.266506 8.776989 4.119173 5.452585 19 C 8.173690 11.466192 12.351988 8.007633 9.417471 20 C 3.976254 7.542334 9.512579 4.796845 6.225622 21 C 4.691148 8.609317 10.869251 6.120257 7.218647 22 C 6.062008 9.829986 11.688110 7.001293 8.158381 23 C 6.750509 10.111399 11.294026 6.798002 8.233738 24 C 6.282116 9.224444 9.995209 5.635835 7.378052 25 C 4.969767 7.914258 9.033674 4.504052 6.329450 26 C 5.198321 2.365994 3.613904 2.345141 2.879573 27 C 6.351732 3.615600 2.342618 2.632900 3.659285 28 C 7.499924 4.069114 1.341349 4.014319 4.607528 29 C 7.729724 3.612056 2.345132 4.923593 4.944959 30 C 6.817913 2.344418 3.600646 4.775943 4.393519 31 C 5.516368 1.357507 4.053282 3.665506 3.359993 32 H 8.261037 6.232186 6.229414 4.908829 3.112520 33 H 6.238643 2.677958 5.791931 4.642692 2.127133 34 H 4.172380 4.758486 5.715112 0.970468 3.405164 35 H 2.838188 2.351683 6.086712 3.346845 4.021720 36 H 2.445661 7.117556 10.556639 6.066768 6.843526 37 H 4.413759 8.606399 11.378471 6.623347 7.435965 38 H 6.758145 10.679531 12.733462 8.021934 9.000491 39 H 7.104835 9.676405 9.854845 5.813149 7.719015 40 H 4.908864 7.316220 8.025791 3.645073 5.825128 41 H 6.506691 4.498666 2.585754 2.238047 3.911987 42 H 8.753589 4.499093 2.583111 5.962553 5.904923 43 H 7.248938 2.555797 4.497688 5.740231 5.050114 44 H 3.702320 2.318732 6.393022 3.345339 2.052952 45 H 3.616347 3.891723 6.706948 2.579130 2.052931 46 H 4.228241 4.803662 5.417902 2.552693 5.201497 47 H 3.541192 4.577941 6.408567 3.896053 5.934569 48 H 4.646263 3.727231 4.683936 3.257783 5.184091 6 7 8 9 10 6 N 0.000000 7 N 2.260892 0.000000 8 N 4.822431 6.672095 0.000000 9 N 9.773436 11.989343 7.608860 0.000000 10 C 1.318526 1.356297 6.124563 10.821557 0.000000 11 C 2.202711 1.316014 5.755369 11.718532 2.080451 12 C 2.434902 3.585358 3.287484 9.919645 3.462243 13 C 3.212624 4.412427 2.960522 9.977628 4.228651 14 C 4.648255 5.820818 2.465669 10.013751 5.718327 15 C 5.700042 6.886230 3.136588 10.290179 6.731171 16 C 4.954244 6.458871 1.300605 8.866872 6.173873 17 C 6.426305 8.089191 2.300859 7.743874 7.684701 18 C 5.701516 7.599839 1.376120 6.844968 7.008458 19 C 8.845087 11.070749 6.467125 1.158867 9.948497 20 C 6.175047 8.263954 2.455389 5.378908 7.470347 21 C 7.143011 9.194632 3.725374 4.819616 8.395162 22 C 7.890820 10.021599 4.864659 3.500805 9.095925 23 C 7.788687 10.009678 5.071724 2.586678 8.964442 24 C 6.908451 9.160245 4.231007 3.503761 8.101122 25 C 6.048016 8.254017 2.852560 4.823022 7.313330 26 C 3.666681 4.168513 4.417997 11.335191 4.292094 27 C 4.046942 4.522008 5.181526 11.559981 4.496368 28 C 5.021855 4.951599 6.523583 12.887439 5.169333 29 C 5.617346 5.085149 7.186253 13.940738 5.637027 30 C 5.345939 4.762604 6.661579 13.763204 5.468616 31 C 4.422213 4.293343 5.338259 12.521782 4.818337 32 H 2.093362 2.143891 6.849371 10.830999 1.077111 33 H 3.225294 2.145101 6.092644 12.481350 3.138543 34 H 3.441191 5.353410 2.001065 8.161758 4.678477 35 H 5.075269 5.883973 3.315425 10.918080 6.020529 36 H 7.312405 8.950415 3.339673 7.700184 8.550464 37 H 7.507227 9.423722 4.067251 5.621164 8.739460 38 H 8.739286 10.821734 5.822277 3.478930 9.910336 39 H 7.118888 9.376446 4.866756 3.484936 8.245131 40 H 5.549056 7.730897 2.497094 5.636261 6.806370 41 H 3.979526 4.870721 4.937487 10.789147 4.540053 42 H 6.530781 5.772598 8.255029 14.950431 6.406833 43 H 6.101654 5.247172 7.413233 14.648394 6.134192 44 H 3.278208 3.907049 3.767494 10.646654 4.105194 45 H 2.596553 4.192450 2.685325 8.939496 3.798379 46 H 5.619707 7.053540 2.930189 9.537887 6.699503 47 H 6.658083 7.845088 3.443712 10.479558 7.723110 48 H 5.901775 6.797173 4.136752 11.234231 6.777470 11 12 13 14 15 11 C 0.000000 12 C 2.507492 0.000000 13 C 3.426942 1.547503 0.000000 14 C 4.698551 2.530397 1.561130 0.000000 15 C 5.861107 3.896547 2.548970 1.529006 0.000000 16 C 5.369031 2.891651 2.505607 1.499202 2.477744 17 C 7.061161 4.642918 4.775890 3.903957 4.685758 18 C 6.700537 4.260862 4.244023 3.657666 4.329553 19 C 10.726453 8.843505 8.896629 8.886680 9.195243 20 C 7.537186 5.240654 5.257456 4.914580 5.441769 21 C 8.495576 6.283362 6.501550 6.128393 6.734163 22 C 9.452788 7.360892 7.564874 7.319989 7.836869 23 C 9.557523 7.552627 7.597668 7.512105 7.872105 24 C 8.716529 6.711598 6.566875 6.564453 6.804928 25 C 7.673582 5.513294 5.313597 5.206454 5.503873 26 C 3.272109 2.526763 1.516911 2.515674 3.005903 27 C 3.979684 3.630197 2.524335 3.557452 3.574430 28 C 4.563799 4.767139 3.792832 4.698194 4.578845 29 C 4.595423 5.104090 4.332911 5.070868 5.084131 30 C 3.987304 4.385668 3.832032 4.403618 4.703269 31 C 3.276386 3.084966 2.547517 3.130450 3.707538 32 H 3.119892 4.447628 5.127867 6.640193 7.571827 33 H 1.077384 2.827668 3.677454 4.707318 5.882590 34 H 4.652855 2.617257 1.920181 2.505693 3.040649 35 H 4.650619 2.758515 2.158494 1.090113 2.155236 36 H 7.931831 5.585954 5.826692 4.937436 5.690542 37 H 8.646646 6.438973 6.792837 6.298257 7.021413 38 H 10.263839 8.222135 8.525265 8.251425 8.816792 39 H 9.039419 7.172873 6.907103 7.035380 7.137375 40 H 7.155956 5.029613 4.594424 4.575032 4.723014 41 H 4.471120 3.882940 2.718491 3.785196 3.665340 42 H 5.418765 6.151033 5.412202 6.114645 6.041181 43 H 4.457492 5.044654 4.676066 5.090824 5.453521 44 H 2.653064 1.086915 2.180419 2.667930 4.137286 45 H 3.279073 1.087603 2.157068 2.840150 4.205570 46 H 6.161893 4.167621 2.765956 2.155793 1.088097 47 H 6.755829 4.689156 3.499580 2.165697 1.088619 48 H 5.811351 4.236013 2.803074 2.164681 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.425410 0.000000 18 C 2.222774 1.367128 0.000000 19 C 7.717339 6.598689 5.686107 0.000000 20 C 3.586004 2.530525 1.466151 4.220046 0.000000 21 C 4.711677 3.019427 2.496237 3.709493 1.398137 22 C 5.962640 4.395019 3.763841 2.447143 2.416661 23 C 6.306148 5.195534 4.258302 1.427813 2.792235 24 C 5.521386 4.933841 3.752536 2.448201 2.416609 25 C 4.140997 3.756432 2.478202 3.711443 1.397559 26 C 3.835265 6.192549 5.728588 10.280596 6.745020 27 C 4.832325 7.195244 6.543431 10.566944 7.381754 28 C 6.074868 8.472251 7.887048 11.912209 8.757768 29 C 6.521071 8.908561 8.512573 12.927076 9.528911 30 C 5.824396 8.126200 7.909457 12.702179 9.051465 31 C 4.494978 6.773397 6.558162 11.442463 7.717277 32 H 7.039824 8.459036 7.685552 10.041077 7.979476 33 H 5.485199 7.208743 7.030500 11.452483 8.019820 34 H 2.503649 4.249297 3.238407 7.107533 3.831382 35 H 2.116673 4.255868 4.324773 9.777414 5.690272 36 H 3.480404 1.076056 2.205487 6.594693 2.930945 37 H 4.819548 2.726495 2.720137 4.572629 2.154178 38 H 6.849996 5.056394 4.635802 2.664716 3.396907 39 H 6.159564 5.870819 4.619178 2.667141 3.396641 40 H 3.755866 4.023290 2.673796 4.583905 2.142620 41 H 4.855596 7.116030 6.287209 9.838421 6.944580 42 H 7.578585 9.968314 9.584855 13.950865 10.597861 43 H 6.467106 8.670221 8.595813 13.570310 9.808507 44 H 3.050644 4.666831 4.602580 9.546737 5.747193 45 H 2.621846 3.920323 3.444839 7.860538 4.307027 46 H 2.745751 4.790419 4.148550 8.479549 5.022504 47 H 2.700176 4.528994 4.396959 9.376821 5.560218 48 H 3.427234 5.715120 5.378402 10.156579 6.479545 21 22 23 24 25 21 C 0.000000 22 C 1.381194 0.000000 23 C 2.404696 1.398172 0.000000 24 C 2.780673 2.419161 1.396987 0.000000 25 C 2.407824 2.781466 2.405197 1.382456 0.000000 26 C 8.010424 9.054298 9.017918 7.917502 6.705593 27 C 8.711321 9.629372 9.397469 8.181079 7.086270 28 C 10.088203 11.011376 10.762533 9.527859 8.452565 29 C 10.816213 11.836491 11.716789 10.542369 9.389648 30 C 10.267529 11.381424 11.422414 10.346415 9.112546 31 C 8.909727 10.042591 10.138068 9.111339 7.850452 32 H 8.859722 9.422952 9.178489 8.326557 7.691907 33 H 8.965790 10.018696 10.224587 9.407406 8.281664 34 H 5.161840 6.039007 5.864706 4.735551 3.559345 35 H 6.795788 8.059334 8.379486 7.516671 6.144864 36 H 2.916155 4.237661 5.263253 5.278194 4.283532 37 H 1.081002 2.127649 3.379902 3.861485 3.391662 38 H 2.141451 1.080256 2.149756 3.396617 3.861688 39 H 3.860971 3.396955 2.148863 1.080315 2.142152 40 H 3.384470 3.861224 3.385783 2.138435 1.079798 41 H 8.297441 9.103373 8.738242 7.465205 6.468044 42 H 11.891413 12.903181 12.758016 11.564130 10.430543 43 H 10.972615 12.136836 12.263518 11.238057 9.974287 44 H 6.687957 7.863523 8.214869 7.471982 6.225784 45 H 5.276099 6.330514 6.569933 5.821154 4.657037 46 H 6.378101 7.351722 7.219054 6.058800 4.838040 47 H 6.761600 7.902712 8.040229 7.066802 5.765393 48 H 7.788491 8.875650 8.857918 7.737286 6.466777 26 27 28 29 30 26 C 0.000000 27 C 1.390843 0.000000 28 C 2.398656 1.382612 0.000000 29 C 2.816027 2.424465 1.382412 0.000000 30 C 2.437074 2.783414 2.377692 1.387730 0.000000 31 C 1.389658 2.373258 2.711950 2.385199 1.380110 32 H 5.183490 5.182820 5.782348 6.348281 6.342691 33 H 3.340243 4.224867 4.646644 4.370505 3.508225 34 H 3.183017 3.590408 4.972398 5.854283 5.615974 35 H 2.705437 3.936473 4.874056 4.942963 4.030479 36 H 7.235954 8.263999 9.534042 9.935006 9.104280 37 H 8.304125 9.142845 10.501361 11.113210 10.441399 38 H 10.027443 10.649594 12.032195 12.824538 12.320912 39 H 8.147610 8.229634 9.529112 10.638448 10.582183 40 H 5.892530 6.152840 7.500189 8.492569 8.312032 41 H 2.140566 1.078112 2.142557 3.396468 3.861432 42 H 3.895370 3.394929 2.139103 1.079619 2.158967 43 H 3.399962 3.862727 3.372343 2.159775 1.079916 44 H 2.887011 4.182730 5.160534 5.220508 4.249729 45 H 3.444927 4.433606 5.670265 6.125474 5.452998 46 H 3.359195 3.616846 4.722812 5.487932 5.324366 47 H 3.998260 4.617609 5.529454 5.916089 5.449254 48 H 2.664539 3.043437 3.801006 4.218041 3.951757 31 32 33 34 35 31 C 0.000000 32 H 5.784919 0.000000 33 H 2.897890 4.150035 0.000000 34 H 4.418031 5.319491 5.200122 0.000000 35 H 2.795795 7.020206 4.412441 3.510864 0.000000 36 H 7.755256 9.303766 8.052648 5.284447 5.196721 37 H 9.066004 9.275496 9.017762 5.699242 6.814699 38 H 10.967927 10.217399 10.811766 7.063255 8.930240 39 H 9.418760 8.366833 9.793752 5.001735 8.048091 40 H 7.106916 7.203113 7.770286 2.753789 5.593375 41 H 3.357589 5.080156 4.917406 3.149792 4.415069 42 H 3.376613 7.039576 5.143390 6.903033 5.941012 43 H 2.128565 7.028468 3.755590 6.533560 4.520531 44 H 2.960268 5.149505 2.562766 3.526834 2.457737 45 H 4.132077 4.662044 3.720871 2.376764 3.251344 46 H 4.351170 7.430390 6.361104 2.581155 3.053565 47 H 4.501221 8.586118 6.690165 3.872754 2.513859 48 H 3.199969 7.619244 5.749628 3.675954 2.478452 36 37 38 39 40 36 H 0.000000 37 H 2.283570 0.000000 38 H 4.695002 2.453452 0.000000 39 H 6.291085 4.941750 4.287088 0.000000 40 H 4.752795 4.282703 4.941462 2.469769 0.000000 41 H 8.189366 8.841120 10.147723 7.409421 5.483299 42 H 10.990026 12.191714 13.895870 11.621859 9.514044 43 H 9.595142 11.060857 13.042028 11.528077 9.220059 44 H 5.530388 6.675649 8.659963 8.024471 5.823846 45 H 4.820549 5.442075 7.169011 6.361113 4.323366 46 H 5.807060 6.822107 8.376493 6.278597 3.953109 47 H 5.430841 6.960043 8.834587 7.472813 5.096714 48 H 6.718937 8.081153 9.867304 7.989591 5.618340 41 42 43 44 45 41 H 0.000000 42 H 4.275929 0.000000 43 H 4.940800 2.519933 0.000000 44 H 4.640669 6.229935 4.702390 0.000000 45 H 4.474392 7.182394 6.118839 1.768791 0.000000 46 H 3.382041 6.440511 6.187223 4.648651 4.319711 47 H 4.731615 6.820518 6.074860 4.775407 4.899777 48 H 3.324449 5.108112 4.707147 4.427837 4.770882 46 47 48 46 H 0.000000 47 H 1.770494 0.000000 48 H 1.767593 1.767883 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393429 0.0703517 0.0656440 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.7058247317 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.6660021782 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65150.chk" B after Tr= 0.000053 0.000011 -0.000018 Rot= 1.000000 -0.000001 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 3556 3387. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 1305 831. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54787844 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 -0.000000412 0.000000545 -0.000000531 2 9 0.000000973 0.000001099 0.000000218 3 9 0.000001090 0.000000721 0.000000386 4 8 0.000000133 -0.000000108 0.000000124 5 7 0.000000921 -0.000000239 0.000000230 6 7 0.000000415 -0.000000075 0.000001360 7 7 0.000001682 -0.000000299 0.000000903 8 7 -0.000000643 0.000000088 -0.000000509 9 7 -0.000002203 -0.000002237 -0.000000598 10 6 0.000001060 -0.000000665 0.000001127 11 6 0.000000662 0.000000030 0.000001745 12 6 0.000000577 0.000000001 0.000000222 13 6 0.000000037 0.000000571 0.000000036 14 6 0.000000181 0.000000534 -0.000000379 15 6 -0.000000025 0.000000927 -0.000000476 16 6 0.000000199 0.000000196 -0.000000239 17 6 -0.000000743 0.000000038 -0.000000617 18 6 -0.000000612 -0.000000215 -0.000000623 19 6 -0.000001631 -0.000002049 -0.000000362 20 6 -0.000000999 -0.000000718 -0.000000503 21 6 -0.000001255 -0.000000886 -0.000000673 22 6 -0.000001592 -0.000001346 -0.000000619 23 6 -0.000001631 -0.000001504 -0.000000478 24 6 -0.000001352 -0.000001199 -0.000000513 25 6 -0.000001200 -0.000000772 -0.000000531 26 6 0.000000769 0.000000496 0.000000249 27 6 0.000000690 0.000000531 0.000000348 28 6 0.000000806 0.000000931 0.000000526 29 6 0.000001408 0.000001133 0.000000396 30 6 0.000001286 0.000001239 0.000000459 31 6 0.000000969 0.000000996 0.000000284 32 1 0.000001015 -0.000000808 0.000001379 33 1 0.000001252 0.000000538 0.000000878 34 1 -0.000000139 -0.000000119 -0.000000112 35 1 0.000000281 0.000000887 -0.000000260 36 1 -0.000000873 -0.000000048 -0.000000731 37 1 -0.000001221 -0.000000821 -0.000000612 38 1 -0.000001705 -0.000001552 -0.000000595 39 1 -0.000001366 -0.000001389 -0.000000421 40 1 -0.000000900 -0.000000625 -0.000000393 41 1 0.000000458 0.000000314 0.000000226 42 1 0.000001529 0.000001383 0.000000570 43 1 0.000001500 0.000001532 0.000000456 44 1 0.000000632 0.000000413 0.000000346 45 1 0.000000285 -0.000000109 0.000000227 46 1 -0.000000265 0.000000577 -0.000000586 47 1 -0.000000240 0.000001016 -0.000000836 48 1 0.000000196 0.000001043 -0.000000495 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002237 RMS 0.000000871 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000380 RMS 0.000000086 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 28 DE= 5.00D-12 DEPred=-3.78D-11 R=-1.32D-01 Trust test=-1.32D-01 RLast= 1.52D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 0 1 1 -1 0 0 Eigenvalues --- 0.00158 0.00178 0.00340 0.00421 0.00701 Eigenvalues --- 0.00879 0.01124 0.01345 0.01694 0.01744 Eigenvalues --- 0.01838 0.01869 0.01933 0.02109 0.02123 Eigenvalues --- 0.02183 0.02192 0.02217 0.02229 0.02230 Eigenvalues --- 0.02249 0.02256 0.02262 0.02270 0.02282 Eigenvalues --- 0.02298 0.02309 0.02315 0.02332 0.02399 Eigenvalues --- 0.02507 0.02586 0.02688 0.03734 0.04574 Eigenvalues --- 0.04942 0.05008 0.05367 0.05535 0.05613 Eigenvalues --- 0.05711 0.05972 0.06455 0.06739 0.07227 Eigenvalues --- 0.07633 0.08150 0.08320 0.09527 0.12778 Eigenvalues --- 0.15486 0.15737 0.15881 0.15965 0.15998 Eigenvalues --- 0.15999 0.16001 0.16004 0.16006 0.16012 Eigenvalues --- 0.16030 0.16156 0.16244 0.16651 0.17060 Eigenvalues --- 0.18985 0.19743 0.20798 0.22043 0.22346 Eigenvalues --- 0.22705 0.22966 0.23465 0.23650 0.24162 Eigenvalues --- 0.24401 0.24625 0.24867 0.24994 0.25028 Eigenvalues --- 0.25210 0.25836 0.26029 0.26081 0.27133 Eigenvalues --- 0.29584 0.29828 0.30904 0.31005 0.32358 Eigenvalues --- 0.33609 0.34589 0.34700 0.34989 0.35048 Eigenvalues --- 0.35119 0.35142 0.35430 0.35850 0.35950 Eigenvalues --- 0.35990 0.36007 0.36014 0.36048 0.36182 Eigenvalues --- 0.36445 0.36497 0.36701 0.37178 0.38501 Eigenvalues --- 0.39407 0.40602 0.41600 0.42467 0.42914 Eigenvalues --- 0.43637 0.44388 0.46117 0.46504 0.47116 Eigenvalues --- 0.47239 0.47401 0.47698 0.47921 0.48427 Eigenvalues --- 0.48931 0.49866 0.50389 0.52507 0.52925 Eigenvalues --- 0.53177 0.53786 0.54641 0.56565 0.60641 Eigenvalues --- 0.65855 0.69007 1.29253 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-1.70660833D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.44438 0.55562 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 3.27545 0.00000 0.00000 0.00000 0.00000 3.27545 R2 3.23734 -0.00000 -0.00000 -0.00000 -0.00000 3.23734 R3 2.56532 0.00000 -0.00000 -0.00000 -0.00000 2.56532 R4 2.53478 0.00000 0.00000 0.00000 0.00000 2.53478 R5 2.65006 0.00000 0.00000 0.00000 0.00000 2.65006 R6 1.83392 -0.00000 -0.00000 -0.00000 -0.00000 1.83392 R7 2.54774 -0.00000 0.00000 0.00000 0.00000 2.54774 R8 2.54093 -0.00000 -0.00000 -0.00000 -0.00000 2.54093 R9 2.72097 -0.00000 0.00000 0.00000 0.00000 2.72097 R10 2.49165 -0.00000 -0.00000 0.00000 -0.00000 2.49165 R11 2.56303 -0.00000 0.00000 -0.00000 -0.00000 2.56303 R12 2.48691 0.00000 0.00000 0.00000 0.00000 2.48691 R13 2.45779 -0.00000 -0.00000 -0.00000 -0.00000 2.45779 R14 2.60049 -0.00000 0.00000 0.00000 0.00000 2.60049 R15 2.18994 -0.00000 -0.00000 -0.00000 -0.00000 2.18994 R16 2.03545 0.00000 0.00000 -0.00000 0.00000 2.03545 R17 2.03596 0.00000 -0.00000 0.00000 0.00000 2.03596 R18 2.92436 0.00000 -0.00000 -0.00000 -0.00000 2.92436 R19 2.05397 -0.00000 -0.00000 0.00000 0.00000 2.05397 R20 2.05527 -0.00000 -0.00000 -0.00000 -0.00000 2.05527 R21 2.95011 -0.00000 -0.00000 -0.00000 -0.00000 2.95011 R22 2.86655 -0.00000 -0.00000 -0.00000 -0.00000 2.86655 R23 2.88940 -0.00000 0.00000 -0.00000 -0.00000 2.88940 R24 2.83308 0.00000 0.00000 0.00000 0.00000 2.83308 R25 2.06002 0.00000 0.00000 0.00000 0.00000 2.06002 R26 2.05621 -0.00000 0.00000 -0.00000 0.00000 2.05621 R27 2.05719 0.00000 0.00000 0.00000 0.00000 2.05719 R28 2.05700 0.00000 -0.00000 0.00000 -0.00000 2.05700 R29 2.58350 0.00000 0.00000 0.00000 0.00000 2.58350 R30 2.03345 0.00000 -0.00000 0.00000 -0.00000 2.03345 R31 2.77062 -0.00000 0.00000 0.00000 0.00000 2.77062 R32 2.69817 0.00000 0.00000 -0.00000 0.00000 2.69817 R33 2.64210 -0.00000 0.00000 -0.00000 0.00000 2.64210 R34 2.64100 -0.00000 -0.00000 -0.00000 -0.00000 2.64100 R35 2.61008 0.00000 -0.00000 -0.00000 -0.00000 2.61008 R36 2.04280 0.00000 -0.00000 0.00000 -0.00000 2.04280 R37 2.64216 0.00000 0.00000 -0.00000 -0.00000 2.64216 R38 2.04139 0.00000 0.00000 -0.00000 0.00000 2.04139 R39 2.63992 0.00000 -0.00000 -0.00000 -0.00000 2.63992 R40 2.61246 0.00000 0.00000 0.00000 0.00000 2.61246 R41 2.04150 0.00000 0.00000 -0.00000 0.00000 2.04150 R42 2.04052 -0.00000 -0.00000 0.00000 -0.00000 2.04052 R43 2.62831 -0.00000 -0.00000 -0.00000 -0.00000 2.62831 R44 2.62607 0.00000 0.00000 0.00000 0.00000 2.62607 R45 2.61276 -0.00000 -0.00000 -0.00000 -0.00000 2.61276 R46 2.03734 -0.00000 -0.00000 -0.00000 -0.00000 2.03734 R47 2.61238 -0.00000 -0.00000 -0.00000 -0.00000 2.61238 R48 2.62243 0.00000 0.00000 0.00000 0.00000 2.62243 R49 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60803 -0.00000 0.00000 -0.00000 0.00000 2.60803 R51 2.04074 0.00000 0.00000 0.00000 0.00000 2.04075 A1 1.56128 -0.00000 -0.00000 -0.00000 -0.00000 1.56128 A2 1.86094 -0.00000 -0.00000 -0.00000 -0.00000 1.86094 A3 1.91584 0.00000 0.00000 -0.00000 0.00000 1.91584 A4 2.12337 -0.00000 -0.00000 -0.00000 -0.00000 2.12337 A5 2.24138 0.00000 0.00000 0.00000 0.00000 2.24138 A6 1.78269 0.00000 -0.00000 0.00000 0.00000 1.78269 A7 1.78443 0.00000 0.00000 -0.00000 0.00000 1.78443 A8 1.95915 0.00000 0.00000 0.00000 0.00000 1.95915 A9 2.01394 -0.00000 -0.00000 -0.00000 -0.00000 2.01394 A10 2.12032 0.00000 0.00000 0.00000 0.00000 2.12032 A11 2.14890 0.00000 -0.00000 -0.00000 -0.00000 2.14890 A12 1.92785 -0.00000 -0.00000 -0.00000 -0.00000 1.92785 A13 2.13772 0.00000 0.00000 0.00000 0.00000 2.13772 A14 2.21756 -0.00000 0.00000 -0.00000 -0.00000 2.21756 A15 1.97336 -0.00000 -0.00000 -0.00000 -0.00000 1.97336 A16 1.88252 0.00000 0.00000 0.00000 0.00000 1.88252 A17 1.88178 -0.00000 -0.00000 -0.00000 -0.00000 1.88178 A18 1.92858 0.00000 0.00000 0.00000 0.00000 1.92858 A19 1.89594 0.00000 -0.00000 -0.00000 -0.00000 1.89594 A20 1.90001 0.00000 0.00000 0.00000 0.00000 1.90001 A21 1.91750 -0.00000 -0.00000 -0.00000 -0.00000 1.91750 A22 1.92777 -0.00000 -0.00000 -0.00000 -0.00000 1.92777 A23 1.86460 0.00000 -0.00000 0.00000 -0.00000 1.86460 A24 1.90196 0.00000 0.00000 0.00000 0.00000 1.90196 A25 1.93874 0.00000 0.00000 0.00000 0.00000 1.93874 A26 1.91326 -0.00000 -0.00000 0.00000 -0.00000 1.91326 A27 1.93988 -0.00000 -0.00000 -0.00000 -0.00000 1.93988 A28 1.91813 0.00000 0.00000 0.00000 0.00000 1.91813 A29 1.87935 0.00000 0.00000 0.00000 0.00000 1.87935 A30 1.91655 -0.00000 -0.00000 -0.00000 -0.00000 1.91655 A31 1.91307 0.00000 -0.00000 0.00000 -0.00000 1.91307 A32 1.89601 -0.00000 0.00000 0.00000 0.00000 1.89601 A33 1.91589 0.00000 -0.00000 0.00000 -0.00000 1.91589 A34 1.92905 0.00000 0.00000 0.00000 0.00000 1.92905 A35 1.92775 0.00000 0.00000 0.00000 0.00000 1.92775 A36 1.89987 -0.00000 -0.00000 -0.00000 -0.00000 1.89987 A37 1.89542 -0.00000 0.00000 -0.00000 0.00000 1.89542 A38 1.89522 -0.00000 -0.00000 0.00000 -0.00000 1.89522 A39 1.98525 0.00000 -0.00000 -0.00000 -0.00000 1.98525 A40 2.14614 -0.00000 -0.00000 -0.00000 -0.00000 2.14614 A41 2.15178 -0.00000 0.00000 0.00000 0.00000 2.15178 A42 1.92914 -0.00000 0.00000 -0.00000 0.00000 1.92914 A43 2.10859 0.00000 -0.00000 0.00000 -0.00000 2.10859 A44 2.24521 0.00000 0.00000 -0.00000 0.00000 2.24521 A45 1.98991 0.00000 -0.00000 -0.00000 -0.00000 1.98991 A46 2.08527 -0.00000 -0.00000 -0.00000 -0.00000 2.08527 A47 2.20796 -0.00000 0.00000 0.00000 0.00000 2.20796 A48 2.11620 0.00000 0.00000 0.00000 0.00000 2.11620 A49 2.09149 -0.00000 0.00000 0.00000 0.00000 2.09149 A50 2.07549 0.00000 -0.00000 -0.00000 -0.00000 2.07549 A51 2.10840 0.00000 0.00000 -0.00000 0.00000 2.10840 A52 2.09659 -0.00000 0.00000 -0.00000 0.00000 2.09659 A53 2.07806 -0.00000 -0.00000 0.00000 -0.00000 2.07806 A54 2.09106 0.00000 0.00000 0.00000 0.00000 2.09106 A55 2.10181 0.00000 -0.00000 -0.00000 -0.00000 2.10181 A56 2.09028 -0.00000 -0.00000 0.00000 -0.00000 2.09028 A57 2.09400 0.00000 0.00000 0.00000 0.00000 2.09400 A58 2.09695 0.00000 0.00000 -0.00000 0.00000 2.09695 A59 2.09223 -0.00000 -0.00000 -0.00000 -0.00000 2.09223 A60 2.09169 0.00000 0.00000 0.00000 0.00000 2.09169 A61 2.09049 -0.00000 0.00000 -0.00000 0.00000 2.09049 A62 2.10100 0.00000 -0.00000 -0.00000 -0.00000 2.10100 A63 2.10747 0.00000 0.00000 -0.00000 0.00000 2.10747 A64 2.08015 -0.00000 0.00000 -0.00000 0.00000 2.08015 A65 2.09555 0.00000 -0.00000 0.00000 -0.00000 2.09555 A66 2.10181 -0.00000 -0.00000 0.00000 -0.00000 2.10180 A67 2.13590 0.00000 0.00000 -0.00000 0.00000 2.13590 A68 2.04547 -0.00000 -0.00000 0.00000 0.00000 2.04547 A69 2.08975 -0.00000 0.00000 -0.00000 -0.00000 2.08975 A70 2.08893 0.00000 0.00000 0.00000 0.00000 2.08893 A71 2.10449 -0.00000 -0.00000 -0.00000 -0.00000 2.10449 A72 2.07042 -0.00000 -0.00000 -0.00000 -0.00000 2.07042 A73 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D115 0.00534 0.00000 0.00000 -0.00000 0.00000 0.00534 D116 3.13996 0.00000 0.00000 0.00000 0.00000 3.13996 D117 -0.00564 -0.00000 -0.00000 0.00000 -0.00000 -0.00564 D118 3.13151 -0.00000 0.00000 0.00000 0.00000 3.13151 D119 -3.14016 -0.00000 -0.00000 0.00000 -0.00000 -3.14016 D120 -0.00302 -0.00000 0.00000 -0.00000 0.00000 -0.00302 D121 3.11986 0.00000 0.00000 -0.00000 -0.00000 3.11986 D122 0.00151 0.00000 0.00000 -0.00000 -0.00000 0.00151 D123 -0.01739 -0.00000 -0.00000 0.00000 -0.00000 -0.01739 D124 -3.13574 -0.00000 -0.00000 -0.00000 -0.00000 -3.13574 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 0.000028 0.000004 NO Predicted change in Energy=-4.294477D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901142 8.086297 6.690737 2 9 0 -1.728376 11.014373 3.034122 3 9 0 2.309246 9.219953 -0.088450 4 8 0 1.183028 8.321567 4.465794 5 7 0 1.082092 11.276540 4.991515 6 7 0 2.353288 11.065679 5.388081 7 7 0 2.189096 12.999848 4.228916 8 7 0 -0.473190 7.322531 6.508625 9 7 0 3.562751 4.012976 12.045120 10 6 0 2.973032 12.125804 4.907911 11 6 0 1.006453 12.426900 4.299481 12 6 0 0.044179 10.308590 5.234526 13 6 0 0.064050 9.132852 4.228537 14 6 0 -1.251565 8.307413 4.386441 15 6 0 -1.243523 7.077574 3.477985 16 6 0 -1.419506 7.883119 5.814508 17 6 0 -2.169781 7.365912 8.062217 18 6 0 -0.873565 7.026033 7.791394 19 6 0 2.812856 4.525959 11.325761 20 6 0 0.072008 6.389151 8.713279 21 6 0 -0.186709 6.321785 10.085618 22 6 0 0.705742 5.710515 10.944441 23 6 0 1.886737 5.156814 10.440903 24 6 0 2.159039 5.224965 9.072408 25 6 0 1.257262 5.835896 8.221087 26 6 0 0.181202 9.636756 2.802573 27 6 0 1.215636 9.197578 1.983114 28 6 0 1.303590 9.659264 0.682835 29 6 0 0.394445 10.553037 0.148337 30 6 0 -0.638784 11.002659 0.958321 31 6 0 -0.723227 10.538851 2.255416 32 1 0 4.028604 12.277138 5.059679 33 1 0 0.081368 12.794390 3.887259 34 1 0 1.035051 7.887702 5.321173 35 1 0 -2.084294 8.956764 4.115788 36 1 0 -2.728236 7.215796 8.969680 37 1 0 -1.085683 6.764912 10.490648 38 1 0 0.501083 5.664479 12.004133 39 1 0 3.072565 4.797599 8.685229 40 1 0 1.460692 5.884128 7.161722 41 1 0 1.945497 8.504576 2.369608 42 1 0 0.500686 10.889586 -0.871969 43 1 0 -1.373831 11.707980 0.599928 44 1 0 -0.910530 10.826671 5.195699 45 1 0 0.187946 9.910936 6.236565 46 1 0 -0.383966 6.452759 3.711920 47 1 0 -2.151500 6.493585 3.618074 48 1 0 -1.181173 7.376821 2.433267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829062 0.000000 3 F 8.625003 5.410432 0.000000 4 O 4.656841 4.216297 4.776673 0.000000 5 N 5.378769 3.434944 5.616181 3.003071 0.000000 6 N 6.179212 4.712083 5.779362 3.122543 1.348209 7 N 7.490933 4.551509 5.739485 4.791096 2.185591 8 N 2.551755 5.222773 7.406994 2.813234 4.511619 9 N 9.329699 12.578301 13.263009 9.037324 10.424317 10 C 7.348605 5.181659 5.817920 4.227506 2.074583 11 C 6.310962 3.328011 5.588892 4.112493 1.344605 12 C 3.966617 2.912363 5.886402 2.415820 1.439876 13 C 3.993753 2.859989 4.866710 1.402351 2.492778 14 C 2.842495 3.063290 5.791092 2.435926 3.824628 15 C 3.753265 3.991301 5.470961 2.900247 5.032948 16 C 1.733293 4.198892 7.108841 2.963857 4.295418 17 C 1.713126 6.227988 9.483275 5.008878 5.941119 18 C 2.539030 6.266513 8.776987 4.119174 5.452589 19 C 8.173691 11.466193 12.351980 8.007629 9.417460 20 C 3.976255 7.542339 9.512576 4.796845 6.225622 21 C 4.691148 8.609338 10.869260 6.120272 7.218680 22 C 6.062009 9.830004 11.688116 7.001304 8.158407 23 C 6.750511 10.111401 11.294019 6.797999 8.233731 24 C 6.282118 9.224431 9.995189 5.635817 7.378012 25 C 4.969769 7.914244 9.033654 4.504031 6.329410 26 C 5.198325 2.365994 3.613904 2.345141 2.879576 27 C 6.351733 3.615600 2.342618 2.632899 3.659288 28 C 7.499925 4.069114 1.341349 4.014318 4.607533 29 C 7.729727 3.612056 2.345132 4.923592 4.944965 30 C 6.817919 2.344418 3.600645 4.775942 4.393527 31 C 5.516376 1.357507 4.053282 3.665505 3.359999 32 H 8.261046 6.232197 6.229430 4.908823 3.112520 33 H 6.238669 2.677961 5.791916 4.642683 2.127133 34 H 4.172380 4.758487 5.715110 0.970468 3.405159 35 H 2.838189 2.351687 6.086712 3.346845 4.021723 36 H 2.445660 7.117567 10.556637 6.066770 6.843540 37 H 4.413760 8.606436 11.378492 6.623374 7.436027 38 H 6.758145 10.679558 12.733476 8.021953 9.000534 39 H 7.104837 9.676379 9.854812 5.813117 7.718950 40 H 4.908867 7.316191 8.025757 3.645029 5.825053 41 H 6.506690 4.498666 2.585754 2.238046 3.911988 42 H 8.753592 4.499093 2.583111 5.962552 5.904930 43 H 7.248946 2.555797 4.497688 5.740231 5.050122 44 H 3.702340 2.318732 6.393022 3.345339 2.052953 45 H 3.616358 3.891723 6.706950 2.579130 2.052930 46 H 4.228235 4.803661 5.417893 2.552693 5.201495 47 H 3.541180 4.577943 6.408561 3.896052 5.934569 48 H 4.646257 3.727229 4.683931 3.257784 5.184091 6 7 8 9 10 6 N 0.000000 7 N 2.260892 0.000000 8 N 4.822422 6.672089 0.000000 9 N 9.773413 11.989323 7.608860 0.000000 10 C 1.318526 1.356297 6.124554 10.821530 0.000000 11 C 2.202711 1.316014 5.755367 11.718520 2.080451 12 C 2.434902 3.585358 3.287483 9.919642 3.462243 13 C 3.212627 4.412424 2.960522 9.977626 4.228651 14 C 4.648256 5.820817 2.465670 10.013751 5.718327 15 C 5.700044 6.886226 3.136590 10.290181 6.731170 16 C 4.954241 6.458872 1.300605 8.866872 6.173871 17 C 6.426308 8.089206 2.300859 7.743877 7.684709 18 C 5.701512 7.599843 1.376120 6.844969 7.008456 19 C 8.845066 11.070731 6.467125 1.158867 9.948473 20 C 6.175038 8.263952 2.455389 5.378909 7.470339 21 C 7.143036 9.194669 3.725378 4.819616 8.395192 22 C 7.890838 10.021626 4.864662 3.500805 9.095946 23 C 7.788669 10.009665 5.071725 2.586678 8.964422 24 C 6.908397 9.160193 4.231003 3.503762 8.101062 25 C 6.047961 8.253966 2.852555 4.823023 7.313272 26 C 3.666692 4.168511 4.417996 11.335187 4.292100 27 C 4.046956 4.522003 5.181523 11.559975 4.496375 28 C 5.021873 4.951597 6.523580 12.887432 5.169344 29 C 5.617364 5.085153 7.186252 13.940732 5.637043 30 C 5.345956 4.762611 6.661579 13.763201 5.468632 31 C 4.422226 4.293348 5.338260 12.521780 4.818348 32 H 2.093362 2.143891 6.849359 10.830964 1.077111 33 H 3.225294 2.145101 6.092646 12.481344 3.138543 34 H 3.441187 5.353400 2.001062 8.161755 4.678468 35 H 5.075272 5.883977 3.315425 10.918080 6.020533 36 H 7.312410 8.950434 3.339673 7.700189 8.550474 37 H 7.507284 9.423795 4.067259 5.621163 8.739525 38 H 8.739324 10.821786 5.822281 3.478930 9.910380 39 H 7.118804 9.376361 4.866751 3.484937 8.245037 40 H 5.548965 7.730809 2.497086 5.636261 6.806274 41 H 3.979538 4.870712 4.937483 10.789140 4.540055 42 H 6.530801 5.772604 8.255028 14.950425 6.406850 43 H 6.101670 5.247183 7.413233 14.648392 6.134208 44 H 3.278207 3.907052 3.767498 10.646655 4.105195 45 H 2.596548 4.192450 2.685323 8.939494 3.798377 46 H 5.619707 7.053532 2.930192 9.537890 6.699498 47 H 6.658085 7.845086 3.443714 10.479561 7.723108 48 H 5.901781 6.797169 4.136754 11.234233 6.777472 11 12 13 14 15 11 C 0.000000 12 C 2.507493 0.000000 13 C 3.426939 1.547503 0.000000 14 C 4.698551 2.530397 1.561129 0.000000 15 C 5.861104 3.896547 2.548969 1.529006 0.000000 16 C 5.369034 2.891654 2.505608 1.499202 2.477743 17 C 7.061179 4.642931 4.775895 3.903956 4.685752 18 C 6.700544 4.260869 4.244026 3.657667 4.329552 19 C 10.726443 8.843503 8.896628 8.886680 9.195245 20 C 7.537189 5.240658 5.257458 4.914580 5.441769 21 C 8.495613 6.283392 6.501567 6.128398 6.734158 22 C 9.452817 7.360916 7.564887 7.319993 7.836864 23 C 9.557516 7.552627 7.597667 7.512105 7.872107 24 C 8.716488 6.711573 6.566859 6.564449 6.804935 25 C 7.673541 5.513267 5.313580 5.206450 5.503881 26 C 3.272106 2.526763 1.516911 2.515673 3.005900 27 C 3.979678 3.630198 2.524335 3.557450 3.574426 28 C 4.563795 4.767140 3.792832 4.698192 4.578840 29 C 4.595423 5.104092 4.332911 5.070867 5.084126 30 C 3.987307 4.385670 3.832032 4.403618 4.703266 31 C 3.276389 3.084968 2.547517 3.130451 3.707536 32 H 3.119893 4.447628 5.127867 6.640192 7.571826 33 H 1.077384 2.827669 3.677448 4.707319 5.882587 34 H 4.652848 2.617257 1.920181 2.505692 3.040649 35 H 4.650624 2.758515 2.158494 1.090113 2.155236 36 H 7.931852 5.585968 5.826697 4.937436 5.690536 37 H 8.646716 6.439027 6.792868 6.298267 7.021404 38 H 10.263889 8.222172 8.525286 8.251431 8.816785 39 H 9.039350 7.172830 6.907075 7.035373 7.137387 40 H 7.155881 5.029559 4.594387 4.575023 4.723030 41 H 4.471112 3.882941 2.718491 3.785193 3.665335 42 H 5.418766 6.151035 5.412202 6.114644 6.041176 43 H 4.457499 5.044655 4.676066 5.090824 5.453518 44 H 2.653067 1.086915 2.180420 2.667933 4.137288 45 H 3.279074 1.087603 2.157068 2.840148 4.205569 46 H 6.161887 4.167621 2.765956 2.155793 1.088097 47 H 6.755828 4.689157 3.499580 2.165697 1.088619 48 H 5.811348 4.236013 2.803074 2.164681 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.425410 0.000000 18 C 2.222774 1.367128 0.000000 19 C 7.717339 6.598692 5.686108 0.000000 20 C 3.586004 2.530526 1.466151 4.220047 0.000000 21 C 4.711681 3.019425 2.496237 3.709493 1.398137 22 C 5.962642 4.395019 3.763842 2.447143 2.416661 23 C 6.306149 5.195537 4.258303 1.427813 2.792236 24 C 5.521383 4.933844 3.752536 2.448201 2.416609 25 C 4.140994 3.756436 2.478202 3.711443 1.397559 26 C 3.835266 6.192553 5.728590 10.280593 6.745021 27 C 4.832324 7.195244 6.543430 10.566938 7.381752 28 C 6.074867 8.472251 7.887047 11.912203 8.757766 29 C 6.521071 8.908564 8.512574 12.927072 9.528910 30 C 5.824397 8.126205 7.909460 12.702176 9.051467 31 C 4.494980 6.773403 6.558166 11.442461 7.717279 32 H 7.039820 8.459040 7.685547 10.041046 7.979463 33 H 5.485206 7.208767 7.030512 11.452479 8.019828 34 H 2.503647 4.249298 3.238407 7.107530 3.831382 35 H 2.116673 4.255869 4.324773 9.777414 5.690272 36 H 3.480404 1.076056 2.205487 6.594698 2.930947 37 H 4.819555 2.726490 2.720138 4.572629 2.154179 38 H 6.849999 5.056392 4.635802 2.664716 3.396907 39 H 6.159560 5.870824 4.619178 2.667142 3.396641 40 H 3.755861 4.023296 2.673797 4.583905 2.142620 41 H 4.855594 7.116029 6.287206 9.838414 6.944577 42 H 7.578585 9.968317 9.584856 13.950860 10.597861 43 H 6.467109 8.670228 8.595818 13.570309 9.808510 44 H 3.050652 4.666850 4.602591 9.546739 5.747202 45 H 2.621846 3.920336 3.444846 7.860537 4.307032 46 H 2.745751 4.790414 4.148548 8.479552 5.022504 47 H 2.700175 4.528984 4.396955 9.376824 5.560216 48 H 3.427234 5.715115 5.378401 10.156581 6.479545 21 22 23 24 25 21 C 0.000000 22 C 1.381194 0.000000 23 C 2.404696 1.398172 0.000000 24 C 2.780673 2.419160 1.396986 0.000000 25 C 2.407824 2.781466 2.405197 1.382456 0.000000 26 C 8.010439 9.054310 9.017916 7.917485 6.705575 27 C 8.711333 9.629381 9.397464 8.181060 7.086250 28 C 10.088215 11.011385 10.762528 9.527840 8.452546 29 C 10.816228 11.836502 11.716785 10.542352 9.389630 30 C 10.267546 11.381438 11.422413 10.346399 9.112530 31 C 8.909745 10.042606 10.138068 9.111324 7.850436 32 H 8.859749 9.422970 9.178462 8.326488 7.691842 33 H 8.965831 10.018729 10.224586 9.407373 8.281632 34 H 5.161853 6.039017 5.864704 4.735534 3.559324 35 H 6.795794 8.059338 8.379486 7.516666 6.144859 36 H 2.916150 4.237659 5.263257 5.278202 4.283539 37 H 1.081002 2.127648 3.379902 3.861484 3.391662 38 H 2.141451 1.080256 2.149756 3.396617 3.861688 39 H 3.860971 3.396955 2.148863 1.080315 2.142152 40 H 3.384470 3.861224 3.385782 2.138434 1.079798 41 H 8.297451 9.103380 8.738236 7.465185 6.468024 42 H 11.891426 12.903192 12.758012 11.564112 10.430525 43 H 10.972633 12.136852 12.263518 11.238041 9.974272 44 H 6.687991 7.863550 8.214873 7.471963 6.225763 45 H 5.276133 6.330540 6.569933 5.821128 4.657007 46 H 6.378094 7.351717 7.219056 6.058810 4.838051 47 H 6.761586 7.902701 8.040231 7.066816 5.765409 48 H 7.788488 8.875647 8.857920 7.737292 6.466783 26 27 28 29 30 26 C 0.000000 27 C 1.390843 0.000000 28 C 2.398656 1.382612 0.000000 29 C 2.816027 2.424465 1.382412 0.000000 30 C 2.437074 2.783414 2.377692 1.387731 0.000000 31 C 1.389658 2.373258 2.711950 2.385199 1.380110 32 H 5.183498 5.182831 5.782364 6.348301 6.342709 33 H 3.340234 4.224853 4.646630 4.370494 3.508219 34 H 3.183017 3.590407 4.972396 5.854282 5.615973 35 H 2.705438 3.936473 4.874056 4.942964 4.030481 36 H 7.235958 8.264000 9.534042 9.935009 9.104286 37 H 8.304155 9.142870 10.501385 11.113238 10.441431 38 H 10.027464 10.649611 12.032212 12.824557 12.320935 39 H 8.147581 8.229602 9.529080 10.638417 10.582154 40 H 5.892495 6.152803 7.500154 8.492536 8.312000 41 H 2.140567 1.078112 2.142557 3.396468 3.861432 42 H 3.895370 3.394929 2.139103 1.079619 2.158967 43 H 3.399962 3.862727 3.372343 2.159775 1.079916 44 H 2.887011 4.182730 5.160534 5.220508 4.249729 45 H 3.444928 4.433607 5.670266 6.125476 5.453000 46 H 3.359191 3.616840 4.722804 5.487925 5.324362 47 H 3.998258 4.617605 5.529449 5.916085 5.449252 48 H 2.664537 3.043433 3.801000 4.218035 3.951753 31 32 33 34 35 31 C 0.000000 32 H 5.784932 0.000000 33 H 2.897885 4.150035 0.000000 34 H 4.418031 5.319482 5.200116 0.000000 35 H 2.795797 7.020209 4.412447 3.510863 0.000000 36 H 7.755262 9.303772 8.052676 5.284448 5.196720 37 H 9.066037 9.275559 9.017836 5.699267 6.814710 38 H 10.967950 10.217441 10.811819 7.063271 8.930247 39 H 9.418732 8.366727 9.793694 5.001707 8.048083 40 H 7.106884 7.203009 7.770223 2.753743 5.593365 41 H 3.357589 5.080162 4.917391 3.149791 4.415068 42 H 3.376613 7.039599 5.143379 6.903032 5.941013 43 H 2.128565 7.028487 3.755588 6.533559 4.520533 44 H 2.960268 5.149505 2.562771 3.526835 2.457739 45 H 4.132077 4.662041 3.720874 2.376764 3.251341 46 H 4.351167 7.430385 6.361097 2.581156 3.053565 47 H 4.501220 8.586117 6.690165 3.872753 2.513859 48 H 3.199966 7.619247 5.749622 3.675956 2.478452 36 37 38 39 40 36 H 0.000000 37 H 2.283554 0.000000 38 H 4.694996 2.453450 0.000000 39 H 6.291095 4.941749 4.287088 0.000000 40 H 4.752806 4.282704 4.941461 2.469768 0.000000 41 H 8.189365 8.841141 10.147737 7.409389 5.483261 42 H 10.990029 12.191742 13.895890 11.621829 9.514012 43 H 9.595149 11.060891 13.042052 11.528049 9.220029 44 H 5.530407 6.675706 8.660003 8.024436 5.823802 45 H 4.820562 5.442134 7.169051 6.361069 4.323307 46 H 5.807053 6.822096 8.376485 6.278612 3.953131 47 H 5.430829 6.960018 8.834569 7.472837 5.096745 48 H 6.718931 8.081147 9.867299 7.989600 5.618352 41 42 43 44 45 41 H 0.000000 42 H 4.275929 0.000000 43 H 4.940800 2.519933 0.000000 44 H 4.640669 6.229935 4.702390 0.000000 45 H 4.474393 7.182396 6.118840 1.768791 0.000000 46 H 3.382034 6.440503 6.187219 4.648653 4.319711 47 H 4.731610 6.820514 6.074858 4.775411 4.899775 48 H 3.324447 5.108106 4.707142 4.427838 4.770881 46 47 48 46 H 0.000000 47 H 1.770494 0.000000 48 H 1.767593 1.767883 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393425 0.0703518 0.0656440 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.7056742504 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.6658517003 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65150.chk" B after Tr= -0.000028 -0.000007 0.000011 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 1.72D-15 for 2771 2660. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 2400 2158. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54787844 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 -0.000000328 0.000000538 -0.000000614 2 9 0.000001021 0.000001045 0.000000229 3 9 0.000001033 0.000000751 0.000000430 4 8 0.000000137 -0.000000066 0.000000088 5 7 0.000000745 0.000000112 0.000000593 6 7 0.000000751 -0.000000528 0.000000976 7 7 0.000001136 -0.000000196 0.000001224 8 7 -0.000000510 -0.000000035 -0.000000286 9 7 -0.000002095 -0.000002297 -0.000000517 10 6 0.000000993 -0.000000612 0.000001228 11 6 0.000001054 0.000000096 0.000001042 12 6 0.000000446 0.000000033 0.000000347 13 6 0.000000279 0.000000411 0.000000103 14 6 0.000000159 0.000000647 -0.000000300 15 6 -0.000000074 0.000000835 -0.000000549 16 6 -0.000000204 0.000000344 -0.000000428 17 6 -0.000000552 0.000000013 -0.000000673 18 6 -0.000000695 -0.000000273 -0.000000442 19 6 -0.000001837 -0.000001954 -0.000000491 20 6 -0.000001045 -0.000000632 -0.000000601 21 6 -0.000001228 -0.000000906 -0.000000639 22 6 -0.000001555 -0.000001299 -0.000000586 23 6 -0.000001592 -0.000001494 -0.000000568 24 6 -0.000001416 -0.000001232 -0.000000539 25 6 -0.000001090 -0.000000865 -0.000000400 26 6 0.000000730 0.000000617 0.000000181 27 6 0.000000696 0.000000541 0.000000326 28 6 0.000000964 0.000000842 0.000000439 29 6 0.000001336 0.000001181 0.000000429 30 6 0.000001268 0.000001254 0.000000459 31 6 0.000000911 0.000001020 0.000000313 32 1 0.000001030 -0.000000813 0.000001409 33 1 0.000001379 0.000000421 0.000000954 34 1 -0.000000137 -0.000000104 -0.000000060 35 1 0.000000299 0.000000907 -0.000000261 36 1 -0.000000862 -0.000000043 -0.000000738 37 1 -0.000001203 -0.000000778 -0.000000597 38 1 -0.000001696 -0.000001516 -0.000000598 39 1 -0.000001410 -0.000001407 -0.000000419 40 1 -0.000000907 -0.000000671 -0.000000414 41 1 0.000000449 0.000000318 0.000000234 42 1 0.000001543 0.000001388 0.000000550 43 1 0.000001517 0.000001519 0.000000461 44 1 0.000000619 0.000000373 0.000000313 45 1 0.000000229 -0.000000138 0.000000297 46 1 -0.000000246 0.000000572 -0.000000578 47 1 -0.000000231 0.000001030 -0.000000833 48 1 0.000000188 0.000001048 -0.000000495 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002297 RMS 0.000000860 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 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 29 DE= 3.59D-11 DEPred=-4.29D-11 R=-8.37D-01 Trust test=-8.37D-01 RLast= 8.49D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 0 1 1 -1 0 0 Eigenvalues --- 0.00165 0.00225 0.00309 0.00424 0.00696 Eigenvalues --- 0.00871 0.01123 0.01346 0.01694 0.01746 Eigenvalues --- 0.01836 0.01867 0.01932 0.02110 0.02123 Eigenvalues --- 0.02183 0.02192 0.02218 0.02229 0.02231 Eigenvalues --- 0.02249 0.02256 0.02263 0.02269 0.02282 Eigenvalues --- 0.02298 0.02309 0.02315 0.02331 0.02400 Eigenvalues --- 0.02501 0.02584 0.02656 0.03733 0.04573 Eigenvalues --- 0.04867 0.05000 0.05365 0.05519 0.05613 Eigenvalues --- 0.05711 0.05984 0.06437 0.06727 0.07239 Eigenvalues --- 0.07534 0.08141 0.08261 0.09514 0.12778 Eigenvalues --- 0.15460 0.15737 0.15886 0.15965 0.15998 Eigenvalues --- 0.15999 0.16000 0.16004 0.16006 0.16012 Eigenvalues --- 0.16031 0.16138 0.16243 0.16649 0.17048 Eigenvalues --- 0.18981 0.19762 0.20795 0.22043 0.22328 Eigenvalues --- 0.22730 0.22967 0.23437 0.23648 0.24119 Eigenvalues --- 0.24393 0.24627 0.24859 0.24995 0.25025 Eigenvalues --- 0.25221 0.25804 0.25995 0.26079 0.27131 Eigenvalues --- 0.29556 0.29774 0.30858 0.30956 0.32381 Eigenvalues --- 0.33632 0.34592 0.34703 0.34988 0.35048 Eigenvalues --- 0.35132 0.35143 0.35433 0.35851 0.35950 Eigenvalues --- 0.35990 0.36009 0.36014 0.36044 0.36184 Eigenvalues --- 0.36451 0.36495 0.36722 0.37203 0.38514 Eigenvalues --- 0.39348 0.40618 0.41587 0.42509 0.42911 Eigenvalues --- 0.43603 0.44329 0.46117 0.46529 0.47111 Eigenvalues --- 0.47233 0.47383 0.47694 0.47941 0.48417 Eigenvalues --- 0.48925 0.49810 0.50397 0.52525 0.52942 Eigenvalues --- 0.53197 0.53836 0.54612 0.56540 0.60637 Eigenvalues --- 0.65769 0.68671 1.29192 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-5.93044370D-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= 1.64602914D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001059 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27545 -0.00000 0.00000 -0.00000 -0.00000 3.27545 R2 3.23734 0.00000 0.00000 0.00000 0.00000 3.23734 R3 2.56532 -0.00000 0.00000 -0.00000 -0.00000 2.56532 R4 2.53478 0.00000 0.00000 0.00000 0.00000 2.53478 R5 2.65006 0.00000 0.00000 -0.00000 -0.00000 2.65006 R6 1.83392 -0.00000 0.00000 -0.00000 -0.00000 1.83392 R7 2.54774 0.00000 0.00000 0.00000 0.00000 2.54774 R8 2.54093 -0.00000 0.00000 -0.00000 -0.00000 2.54093 R9 2.72097 0.00000 0.00000 0.00000 0.00000 2.72097 R10 2.49165 -0.00000 0.00000 0.00000 0.00000 2.49165 R11 2.56303 0.00000 0.00000 0.00000 0.00000 2.56303 R12 2.48691 -0.00000 0.00000 -0.00000 -0.00000 2.48691 R13 2.45779 0.00000 0.00000 0.00000 0.00000 2.45779 R14 2.60049 -0.00000 0.00000 -0.00000 -0.00000 2.60049 R15 2.18994 0.00000 0.00000 0.00000 0.00000 2.18994 R16 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R17 2.03596 -0.00000 0.00000 -0.00000 -0.00000 2.03596 R18 2.92436 -0.00000 0.00000 0.00000 0.00000 2.92436 R19 2.05397 -0.00000 0.00000 -0.00000 -0.00000 2.05397 R20 2.05527 0.00000 0.00000 0.00000 0.00000 2.05527 R21 2.95011 -0.00000 0.00000 0.00000 0.00000 2.95011 R22 2.86655 -0.00000 0.00000 -0.00000 -0.00000 2.86655 R23 2.88940 0.00000 0.00000 -0.00000 -0.00000 2.88940 R24 2.83308 0.00000 0.00000 -0.00000 -0.00000 2.83308 R25 2.06002 0.00000 0.00000 -0.00000 -0.00000 2.06002 R26 2.05621 0.00000 0.00000 -0.00000 -0.00000 2.05621 R27 2.05719 0.00000 0.00000 0.00000 0.00000 2.05719 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58350 -0.00000 0.00000 -0.00000 -0.00000 2.58350 R30 2.03345 0.00000 0.00000 0.00000 0.00000 2.03345 R31 2.77062 -0.00000 0.00000 -0.00000 -0.00000 2.77062 R32 2.69817 0.00000 0.00000 0.00000 0.00000 2.69818 R33 2.64210 -0.00000 0.00000 -0.00000 -0.00000 2.64210 R34 2.64100 -0.00000 0.00000 -0.00000 -0.00000 2.64100 R35 2.61008 -0.00000 0.00000 0.00000 0.00000 2.61008 R36 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 R37 2.64216 0.00000 0.00000 0.00000 0.00000 2.64216 R38 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R39 2.63992 0.00000 0.00000 0.00000 0.00000 2.63992 R40 2.61246 -0.00000 0.00000 -0.00000 -0.00000 2.61246 R41 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R42 2.04052 -0.00000 0.00000 0.00000 0.00000 2.04052 R43 2.62831 -0.00000 0.00000 -0.00000 -0.00000 2.62831 R44 2.62607 0.00000 0.00000 0.00000 0.00000 2.62607 R45 2.61276 0.00000 0.00000 0.00000 0.00000 2.61276 R46 2.03734 -0.00000 0.00000 -0.00000 -0.00000 2.03734 R47 2.61238 0.00000 0.00000 0.00000 0.00000 2.61238 R48 2.62243 0.00000 0.00000 0.00000 0.00000 2.62243 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60803 -0.00000 0.00000 -0.00000 -0.00000 2.60803 R51 2.04075 0.00000 0.00000 -0.00000 -0.00000 2.04075 A1 1.56128 -0.00000 0.00000 -0.00000 -0.00000 1.56128 A2 1.86094 -0.00000 0.00000 -0.00000 -0.00000 1.86094 A3 1.91584 0.00000 0.00000 0.00000 0.00000 1.91584 A4 2.12337 -0.00000 0.00000 0.00000 0.00000 2.12337 A5 2.24138 -0.00000 0.00000 -0.00000 -0.00000 2.24138 A6 1.78269 -0.00000 0.00000 -0.00000 -0.00000 1.78269 A7 1.78443 0.00000 0.00000 0.00000 0.00000 1.78443 A8 1.95915 0.00000 0.00000 -0.00000 -0.00000 1.95915 A9 2.01394 -0.00000 0.00000 -0.00000 -0.00000 2.01394 A10 2.12032 0.00000 0.00000 0.00000 0.00000 2.12032 A11 2.14890 0.00000 0.00000 -0.00000 -0.00000 2.14890 A12 1.92785 -0.00000 0.00000 -0.00000 -0.00000 1.92785 A13 2.13772 0.00000 0.00000 0.00000 0.00000 2.13772 A14 2.21756 -0.00000 0.00000 -0.00000 -0.00000 2.21756 A15 1.97336 0.00000 0.00000 0.00000 0.00000 1.97336 A16 1.88252 -0.00000 0.00000 -0.00000 -0.00000 1.88252 A17 1.88178 -0.00000 0.00000 0.00000 0.00000 1.88178 A18 1.92858 -0.00000 0.00000 -0.00000 -0.00000 1.92858 A19 1.89594 -0.00000 0.00000 -0.00000 -0.00000 1.89594 A20 1.90001 0.00000 0.00000 -0.00000 -0.00000 1.90001 A21 1.91750 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000063 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.582279D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901139 8.086298 6.690736 2 9 0 -1.728375 11.014371 3.034124 3 9 0 2.309249 9.219959 -0.088449 4 8 0 1.183031 8.321566 4.465793 5 7 0 1.082088 11.276541 4.991514 6 7 0 2.353287 11.065684 5.388073 7 7 0 2.189083 12.999856 4.228916 8 7 0 -0.473188 7.322528 6.508624 9 7 0 3.562745 4.012969 12.045123 10 6 0 2.973025 12.125812 4.907903 11 6 0 1.006442 12.426905 4.299486 12 6 0 0.044180 10.308587 5.234527 13 6 0 0.064052 9.132851 4.228537 14 6 0 -1.251562 8.307410 4.386439 15 6 0 -1.243518 7.077571 3.477984 16 6 0 -1.419504 7.883117 5.814506 17 6 0 -2.169779 7.365914 8.062216 18 6 0 -0.873563 7.026032 7.791393 19 6 0 2.812852 4.525954 11.325763 20 6 0 0.072008 6.389150 8.713279 21 6 0 -0.186701 6.321801 10.085620 22 6 0 0.705748 5.710530 10.944444 23 6 0 1.886734 5.156811 10.440904 24 6 0 2.159028 5.224945 9.072407 25 6 0 1.257254 5.835878 8.221085 26 6 0 0.181204 9.636756 2.802573 27 6 0 1.215639 9.197580 1.983114 28 6 0 1.303593 9.659268 0.682836 29 6 0 0.394447 10.553041 0.148339 30 6 0 -0.638783 11.002660 0.958323 31 6 0 -0.723226 10.538851 2.255418 32 1 0 4.028598 12.277148 5.059666 33 1 0 0.081354 12.794393 3.887271 34 1 0 1.035054 7.887701 5.321172 35 1 0 -2.084291 8.956760 4.115785 36 1 0 -2.728233 7.215799 8.969680 37 1 0 -1.085668 6.764942 10.490650 38 1 0 0.501095 5.664506 12.004138 39 1 0 3.072548 4.797566 8.685227 40 1 0 1.460678 5.884097 7.161719 41 1 0 1.945500 8.504579 2.369607 42 1 0 0.500688 10.889592 -0.871967 43 1 0 -1.373830 11.707982 0.599930 44 1 0 -0.910531 10.826665 5.195703 45 1 0 0.187950 9.910933 6.236566 46 1 0 -0.383962 6.452756 3.711921 47 1 0 -2.151495 6.493581 3.618071 48 1 0 -1.181166 7.376818 2.433266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829057 0.000000 3 F 8.625003 5.410432 0.000000 4 O 4.656840 4.216297 4.776673 0.000000 5 N 5.378764 3.434940 5.616180 3.003074 0.000000 6 N 6.179212 4.712077 5.779354 3.122544 1.348209 7 N 7.490926 4.551501 5.739486 4.791102 2.185591 8 N 2.551755 5.222772 7.406995 2.813236 4.511621 9 N 9.329698 12.578302 13.263015 9.037327 10.424324 10 C 7.348603 5.181651 5.817913 4.227509 2.074583 11 C 6.310953 3.328005 5.588898 4.112499 1.344604 12 C 3.966613 2.912362 5.886401 2.415820 1.439876 13 C 3.993751 2.859988 4.866710 1.402351 2.492778 14 C 2.842495 3.063290 5.791092 2.435926 3.824628 15 C 3.753267 3.991302 5.470962 2.900246 5.032949 16 C 1.733293 4.198890 7.108842 2.963857 4.295417 17 C 1.713126 6.227984 9.483276 5.008878 5.941116 18 C 2.539030 6.266511 8.776988 4.119175 5.452589 19 C 8.173691 11.466192 12.351985 8.007632 9.417467 20 C 3.976254 7.542337 9.512578 4.796846 6.225623 21 C 4.691147 8.609330 10.869258 6.120268 7.218670 22 C 6.062008 9.829997 11.688115 7.001301 8.158400 23 C 6.750510 10.111400 11.294024 6.798001 8.233736 24 C 6.282117 9.224435 9.995198 5.635824 7.378028 25 C 4.969768 7.914249 9.033663 4.504039 6.329426 26 C 5.198324 2.365994 3.613904 2.345141 2.879575 27 C 6.351733 3.615600 2.342618 2.632900 3.659288 28 C 7.499924 4.069114 1.341349 4.014318 4.607532 29 C 7.729726 3.612056 2.345132 4.923592 4.944962 30 C 6.817916 2.344418 3.600646 4.775942 4.393523 31 C 5.516373 1.357507 4.053282 3.665506 3.359996 32 H 8.261045 6.232188 6.229419 4.908826 3.112520 33 H 6.238656 2.677958 5.791929 4.642689 2.127133 34 H 4.172381 4.758486 5.715110 0.970468 3.405162 35 H 2.838188 2.351686 6.086711 3.346844 4.021721 36 H 2.445660 7.117562 10.556638 6.066770 6.843536 37 H 4.413759 8.606422 11.378485 6.623366 7.436007 38 H 6.758145 10.679548 12.733473 8.021948 9.000521 39 H 7.104836 9.676389 9.854826 5.813130 7.718975 40 H 4.908866 7.316201 8.025770 3.645045 5.825081 41 H 6.506691 4.498666 2.585754 2.238046 3.911989 42 H 8.753590 4.499093 2.583111 5.962552 5.904927 43 H 7.248943 2.555797 4.497688 5.740231 5.050118 44 H 3.702331 2.318733 6.393024 3.345339 2.052952 45 H 3.616357 3.891723 6.706949 2.579129 2.052930 46 H 4.228236 4.803663 5.417897 2.552692 5.201497 47 H 3.541184 4.577943 6.408562 3.896052 5.934570 48 H 4.646259 3.727232 4.683931 3.257782 5.184091 6 7 8 9 10 6 N 0.000000 7 N 2.260892 0.000000 8 N 4.822428 6.672092 0.000000 9 N 9.773427 11.989336 7.608860 0.000000 10 C 1.318526 1.356297 6.124560 10.821548 0.000000 11 C 2.202711 1.316014 5.755368 11.718528 2.080451 12 C 2.434902 3.585358 3.287483 9.919644 3.462243 13 C 3.212626 4.412425 2.960522 9.977628 4.228650 14 C 4.648256 5.820817 2.465670 10.013751 5.718326 15 C 5.700043 6.886227 3.136589 10.290180 6.731170 16 C 4.954243 6.458871 1.300605 8.866872 6.173873 17 C 6.426310 8.089201 2.300859 7.743876 7.684709 18 C 5.701517 7.599843 1.376120 6.844969 7.008460 19 C 8.845079 11.070743 6.467125 1.158867 9.948489 20 C 6.175046 8.263955 2.455389 5.378909 7.470346 21 C 7.143032 9.194659 3.725376 4.819616 8.395187 22 C 7.890837 10.021621 4.864661 3.500805 9.095945 23 C 7.788681 10.009674 5.071724 2.586678 8.964436 24 C 6.908421 9.160216 4.231004 3.503762 8.101089 25 C 6.047985 8.253988 2.852557 4.823023 7.313298 26 C 3.666686 4.168510 4.417997 11.335190 4.292095 27 C 4.046949 4.522004 5.181525 11.559979 4.496370 28 C 5.021864 4.951597 6.523581 12.887437 5.169336 29 C 5.617355 5.085149 7.186253 13.940736 5.637032 30 C 5.345946 4.762604 6.661579 13.763203 5.468621 31 C 4.422218 4.293342 5.338260 12.521782 4.818340 32 H 2.093362 2.143891 6.849366 10.830987 1.077111 33 H 3.225294 2.145101 6.092644 12.481348 3.138543 34 H 3.441190 5.353405 2.001064 8.161757 4.678473 35 H 5.075271 5.883974 3.315425 10.918080 6.020530 36 H 7.312412 8.950428 3.339673 7.700186 8.550474 37 H 7.507269 9.423772 4.067256 5.621164 8.739507 38 H 8.739316 10.821772 5.822279 3.478930 9.910371 39 H 7.118839 9.376396 4.866753 3.484937 8.245076 40 H 5.549001 7.730843 2.497089 5.636261 6.806312 41 H 3.979533 4.870717 4.937485 10.789145 4.540054 42 H 6.530791 5.772599 8.255029 14.950429 6.406839 43 H 6.101661 5.247174 7.413233 14.648393 6.134197 44 H 3.278208 3.907051 3.767494 10.646652 4.105194 45 H 2.596550 4.192450 2.685323 8.939494 3.798378 46 H 5.619708 7.053536 2.930190 9.537888 6.699500 47 H 6.658085 7.845085 3.443714 10.479560 7.723108 48 H 5.901777 6.797169 4.136753 11.234232 6.777469 11 12 13 14 15 11 C 0.000000 12 C 2.507492 0.000000 13 C 3.426941 1.547503 0.000000 14 C 4.698551 2.530397 1.561129 0.000000 15 C 5.861106 3.896547 2.548969 1.529006 0.000000 16 C 5.369032 2.891652 2.505608 1.499202 2.477743 17 C 7.061172 4.642927 4.775894 3.903956 4.685753 18 C 6.700541 4.260867 4.244025 3.657666 4.329552 19 C 10.726449 8.843503 8.896629 8.886680 9.195244 20 C 7.537189 5.240656 5.257458 4.914580 5.441768 21 C 8.495601 6.283381 6.501561 6.128396 6.734159 22 C 9.452808 7.360907 7.564883 7.319991 7.836865 23 C 9.557520 7.552627 7.597668 7.512105 7.872106 24 C 8.716504 6.711581 6.566866 6.564450 6.804932 25 C 7.673557 5.513276 5.313586 5.206451 5.503877 26 C 3.272109 2.526763 1.516911 2.515673 3.005901 27 C 3.979683 3.630198 2.524335 3.557450 3.574427 28 C 4.563800 4.767140 3.792832 4.698192 4.578841 29 C 4.595425 5.104092 4.332911 5.070867 5.084128 30 C 3.987306 4.385669 3.832032 4.403618 4.703268 31 C 3.276387 3.084967 2.547517 3.130451 3.707538 32 H 3.119893 4.447628 5.127866 6.640192 7.571825 33 H 1.077384 2.827669 3.677452 4.707319 5.882589 34 H 4.652852 2.617257 1.920181 2.505692 3.040648 35 H 4.650621 2.758515 2.158494 1.090113 2.155236 36 H 7.931843 5.585963 5.826696 4.937436 5.690537 37 H 8.646691 6.439007 6.792857 6.298264 7.021406 38 H 10.263872 8.222159 8.525279 8.251429 8.816786 39 H 9.039377 7.172845 6.907086 7.035376 7.137383 40 H 7.155909 5.029577 4.594401 4.575026 4.723024 41 H 4.471119 3.882941 2.718491 3.785194 3.665336 42 H 5.418768 6.151035 5.412202 6.114644 6.041178 43 H 4.457495 5.044655 4.676066 5.090824 5.453520 44 H 2.653065 1.086915 2.180420 2.667931 4.137287 45 H 3.279073 1.087603 2.157068 2.840150 4.205570 46 H 6.161892 4.167621 2.765957 2.155793 1.088097 47 H 6.755829 4.689156 3.499580 2.165697 1.088619 48 H 5.811350 4.236013 2.803073 2.164681 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.425409 0.000000 18 C 2.222774 1.367128 0.000000 19 C 7.717339 6.598690 5.686107 0.000000 20 C 3.586004 2.530526 1.466151 4.220047 0.000000 21 C 4.711679 3.019426 2.496237 3.709493 1.398137 22 C 5.962641 4.395019 3.763841 2.447143 2.416661 23 C 6.306148 5.195536 4.258302 1.427813 2.792236 24 C 5.521384 4.933843 3.752536 2.448201 2.416609 25 C 4.140995 3.756435 2.478202 3.711443 1.397559 26 C 3.835265 6.192551 5.728590 10.280595 6.745021 27 C 4.832324 7.195244 6.543431 10.566942 7.381754 28 C 6.074867 8.472251 7.887048 11.912207 8.757767 29 C 6.521071 8.908562 8.512574 12.927075 9.528911 30 C 5.824397 8.126203 7.909459 12.702178 9.051466 31 C 4.494980 6.773401 6.558164 11.442462 7.717278 32 H 7.039823 8.459043 7.685554 10.041067 7.979474 33 H 5.485202 7.208755 7.030506 11.452481 8.019824 34 H 2.503648 4.249299 3.238408 7.107533 3.831383 35 H 2.116673 4.255868 4.324773 9.777414 5.690272 36 H 3.480404 1.076056 2.205487 6.594696 2.930946 37 H 4.819552 2.726492 2.720137 4.572629 2.154179 38 H 6.849998 5.056392 4.635802 2.664716 3.396907 39 H 6.159561 5.870822 4.619177 2.667141 3.396641 40 H 3.755863 4.023294 2.673796 4.583905 2.142620 41 H 4.855594 7.116030 6.287208 9.838419 6.944579 42 H 7.578585 9.968316 9.584856 13.950863 10.597861 43 H 6.467108 8.670225 8.595816 13.570310 9.808509 44 H 3.050647 4.666841 4.602585 9.546737 5.747196 45 H 2.621847 3.920333 3.444844 7.860537 4.307030 46 H 2.745750 4.790414 4.148548 8.479550 5.022503 47 H 2.700176 4.528987 4.396957 9.376823 5.560217 48 H 3.427234 5.715117 5.378401 10.156579 6.479544 21 22 23 24 25 21 C 0.000000 22 C 1.381194 0.000000 23 C 2.404696 1.398172 0.000000 24 C 2.780673 2.419161 1.396987 0.000000 25 C 2.407824 2.781466 2.405197 1.382456 0.000000 26 C 8.010434 9.054306 9.017918 7.917492 6.705582 27 C 8.711330 9.629379 9.397468 8.181069 7.086258 28 C 10.088212 11.011383 10.762531 9.527848 8.452554 29 C 10.816223 11.836499 11.716788 10.542359 9.389638 30 C 10.267540 11.381433 11.422414 10.346405 9.112536 31 C 8.909738 10.042601 10.138069 9.111330 7.850443 32 H 8.859747 9.422973 9.178481 8.326521 7.691872 33 H 8.965815 10.018716 10.224586 9.407386 8.281644 34 H 5.161850 6.039015 5.864706 4.735541 3.559332 35 H 6.795791 8.059336 8.379486 7.516668 6.144861 36 H 2.916151 4.237659 5.263255 5.278198 4.283536 37 H 1.081002 2.127648 3.379902 3.861484 3.391662 38 H 2.141451 1.080256 2.149756 3.396617 3.861688 39 H 3.860971 3.396955 2.148863 1.080315 2.142152 40 H 3.384470 3.861224 3.385783 2.138434 1.079798 41 H 8.297449 9.103380 8.738240 7.465194 6.468033 42 H 11.891422 12.903189 12.758015 11.564120 10.430532 43 H 10.972626 12.136846 12.263519 11.238048 9.974278 44 H 6.687976 7.863538 8.214869 7.471967 6.225768 45 H 5.276121 6.330531 6.569932 5.821136 4.657017 46 H 6.378095 7.351718 7.219054 6.058806 4.838046 47 H 6.761591 7.902705 8.040230 7.066812 5.765404 48 H 7.788488 8.875647 8.857918 7.737289 6.466780 26 27 28 29 30 26 C 0.000000 27 C 1.390842 0.000000 28 C 2.398655 1.382612 0.000000 29 C 2.816027 2.424465 1.382412 0.000000 30 C 2.437074 2.783414 2.377692 1.387731 0.000000 31 C 1.389658 2.373258 2.711950 2.385199 1.380110 32 H 5.183491 5.182823 5.782352 6.348287 6.342695 33 H 3.340241 4.224864 4.646642 4.370503 3.508224 34 H 3.183017 3.590407 4.972396 5.854282 5.615973 35 H 2.705437 3.936473 4.874055 4.942963 4.030480 36 H 7.235957 8.264000 9.534042 9.935008 9.104283 37 H 8.304145 9.142862 10.501377 11.113228 10.441419 38 H 10.027457 10.649606 12.032207 12.824551 12.320927 39 H 8.147592 8.229615 9.529094 10.638430 10.582166 40 H 5.892509 6.152818 7.500168 8.492549 8.312012 41 H 2.140567 1.078112 2.142557 3.396468 3.861432 42 H 3.895370 3.394929 2.139103 1.079619 2.158967 43 H 3.399962 3.862728 3.372343 2.159775 1.079916 44 H 2.887012 4.182731 5.160536 5.220510 4.249730 45 H 3.444927 4.433606 5.670265 6.125475 5.453000 46 H 3.359194 3.616843 4.722808 5.487930 5.324365 47 H 3.998258 4.617606 5.529449 5.916086 5.449252 48 H 2.664538 3.043433 3.801001 4.218037 3.951755 31 32 33 34 35 31 C 0.000000 32 H 5.784922 0.000000 33 H 2.897889 4.150035 0.000000 34 H 4.418031 5.319487 5.200120 0.000000 35 H 2.795797 7.020207 4.412444 3.510863 0.000000 36 H 7.755260 9.303775 8.052663 5.284449 5.196720 37 H 9.066025 9.275545 9.017807 5.699259 6.814706 38 H 10.967942 10.217436 10.811799 7.063267 8.930244 39 H 9.418743 8.366772 9.793716 5.001718 8.048086 40 H 7.106896 7.203051 7.770247 2.753760 5.593369 41 H 3.357589 5.080157 4.917403 3.149791 4.415068 42 H 3.376613 7.039583 5.143389 6.903033 5.941012 43 H 2.128565 7.028473 3.755590 6.533559 4.520532 44 H 2.960270 5.149505 2.562769 3.526834 2.457738 45 H 4.132077 4.662043 3.720872 2.376763 3.251344 46 H 4.351170 7.430387 6.361103 2.581155 3.053565 47 H 4.501220 8.586117 6.690165 3.872753 2.513859 48 H 3.199968 7.619243 5.749627 3.675953 2.478452 36 37 38 39 40 36 H 0.000000 37 H 2.283559 0.000000 38 H 4.694998 2.453451 0.000000 39 H 6.291091 4.941749 4.287088 0.000000 40 H 4.752802 4.282704 4.941461 2.469768 0.000000 41 H 8.189365 8.841135 10.147734 7.409402 5.483276 42 H 10.990027 12.191732 13.895884 11.621841 9.514024 43 H 9.595146 11.060878 13.042043 11.528060 9.220040 44 H 5.530398 6.675683 8.659986 8.024447 5.823816 45 H 4.820559 5.442114 7.169037 6.361083 4.323326 46 H 5.807054 6.822098 8.376486 6.278606 3.953122 47 H 5.430833 6.960027 8.834575 7.472829 5.096735 48 H 6.718933 8.081148 9.867300 7.989596 5.618347 41 42 43 44 45 41 H 0.000000 42 H 4.275929 0.000000 43 H 4.940800 2.519933 0.000000 44 H 4.640670 6.229937 4.702392 0.000000 45 H 4.474392 7.182396 6.118840 1.768791 0.000000 46 H 3.382037 6.440508 6.187223 4.648652 4.319711 47 H 4.731611 6.820515 6.074859 4.775409 4.899777 48 H 3.324445 5.108109 4.707146 4.427838 4.770881 46 47 48 46 H 0.000000 47 H 1.770494 0.000000 48 H 1.767592 1.767883 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393427 0.0703517 0.0656440 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.7056985595 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.6658760077 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65150.chk" B after Tr= 0.000009 0.000002 -0.000004 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 3149 2647. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 3334 2864. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54787844 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 -0.000000295 0.000000502 -0.000000518 2 9 0.000000950 0.000001055 0.000000279 3 9 0.000001019 0.000000755 0.000000447 4 8 0.000000145 -0.000000037 0.000000095 5 7 0.000000634 -0.000000137 0.000000856 6 7 0.000000614 -0.000000452 0.000000812 7 7 0.000001491 -0.000000154 0.000001382 8 7 -0.000000477 0.000000022 -0.000000534 9 7 -0.000002176 -0.000002233 -0.000000593 10 6 0.000000954 -0.000000442 0.000001132 11 6 0.000001168 -0.000000070 0.000000950 12 6 0.000000531 0.000000114 0.000000360 13 6 0.000000237 0.000000425 0.000000086 14 6 0.000000159 0.000000637 -0.000000319 15 6 -0.000000069 0.000000863 -0.000000530 16 6 -0.000000092 0.000000276 -0.000000353 17 6 -0.000000804 0.000000048 -0.000000608 18 6 -0.000000752 -0.000000188 -0.000000555 19 6 -0.000001728 -0.000002028 -0.000000401 20 6 -0.000001013 -0.000000691 -0.000000469 21 6 -0.000001250 -0.000000923 -0.000000547 22 6 -0.000001597 -0.000001313 -0.000000592 23 6 -0.000001610 -0.000001498 -0.000000490 24 6 -0.000001332 -0.000001249 -0.000000503 25 6 -0.000001089 -0.000000823 -0.000000529 26 6 0.000000699 0.000000615 0.000000259 27 6 0.000000706 0.000000541 0.000000284 28 6 0.000000928 0.000000893 0.000000383 29 6 0.000001337 0.000001157 0.000000469 30 6 0.000001315 0.000001235 0.000000411 31 6 0.000000997 0.000001014 0.000000251 32 1 0.000000951 -0.000000827 0.000001401 33 1 0.000001231 0.000000469 0.000000875 34 1 -0.000000128 -0.000000140 -0.000000041 35 1 0.000000292 0.000000908 -0.000000269 36 1 -0.000000845 -0.000000035 -0.000000768 37 1 -0.000001194 -0.000000804 -0.000000615 38 1 -0.000001695 -0.000001536 -0.000000610 39 1 -0.000001365 -0.000001402 -0.000000431 40 1 -0.000000896 -0.000000642 -0.000000437 41 1 0.000000471 0.000000296 0.000000247 42 1 0.000001537 0.000001379 0.000000576 43 1 0.000001516 0.000001520 0.000000463 44 1 0.000000590 0.000000386 0.000000319 45 1 0.000000224 -0.000000145 0.000000285 46 1 -0.000000248 0.000000572 -0.000000576 47 1 -0.000000226 0.000001031 -0.000000832 48 1 0.000000183 0.000001052 -0.000000499 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002233 RMS 0.000000860 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 0.000000039 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 30 DE= -1.82D-11 DEPred=-1.58D-12 R= 1.15D+01 Trust test= 1.15D+01 RLast= 3.31D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 0 1 1 -1 0 0 Eigenvalues --- 0.00168 0.00183 0.00330 0.00411 0.00696 Eigenvalues --- 0.00874 0.01123 0.01344 0.01694 0.01753 Eigenvalues --- 0.01837 0.01868 0.01932 0.02110 0.02123 Eigenvalues --- 0.02183 0.02192 0.02218 0.02229 0.02231 Eigenvalues --- 0.02249 0.02256 0.02263 0.02269 0.02282 Eigenvalues --- 0.02298 0.02309 0.02315 0.02332 0.02400 Eigenvalues --- 0.02499 0.02584 0.02651 0.03738 0.04569 Eigenvalues --- 0.04909 0.05004 0.05371 0.05522 0.05614 Eigenvalues --- 0.05710 0.05981 0.06447 0.06735 0.07295 Eigenvalues --- 0.07594 0.08144 0.08289 0.09520 0.12781 Eigenvalues --- 0.15492 0.15740 0.15884 0.15970 0.15998 Eigenvalues --- 0.15999 0.16000 0.16004 0.16006 0.16012 Eigenvalues --- 0.16032 0.16141 0.16264 0.16666 0.17063 Eigenvalues --- 0.18988 0.19743 0.20805 0.22044 0.22334 Eigenvalues --- 0.22708 0.22969 0.23428 0.23662 0.24122 Eigenvalues --- 0.24403 0.24624 0.24874 0.24995 0.25028 Eigenvalues --- 0.25231 0.25831 0.26032 0.26075 0.27163 Eigenvalues --- 0.29577 0.29798 0.30829 0.30973 0.32428 Eigenvalues --- 0.33639 0.34592 0.34698 0.34987 0.35050 Eigenvalues --- 0.35133 0.35142 0.35436 0.35850 0.35950 Eigenvalues --- 0.35990 0.36011 0.36016 0.36047 0.36186 Eigenvalues --- 0.36449 0.36495 0.36725 0.37219 0.38499 Eigenvalues --- 0.39329 0.40707 0.41597 0.42524 0.42914 Eigenvalues --- 0.43596 0.44356 0.46117 0.46520 0.47135 Eigenvalues --- 0.47199 0.47362 0.47697 0.47936 0.48423 Eigenvalues --- 0.48921 0.49849 0.50408 0.52592 0.52961 Eigenvalues --- 0.53199 0.53879 0.54623 0.56548 0.60639 Eigenvalues --- 0.65895 0.68746 1.29205 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-2.83073333D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.67581850D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005172 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27545 0.00000 0.00000 0.00000 0.00000 3.27545 R2 3.23734 -0.00000 0.00000 -0.00000 -0.00000 3.23734 R3 2.56532 0.00000 0.00000 0.00000 0.00000 2.56532 R4 2.53478 0.00000 0.00000 -0.00000 -0.00000 2.53478 R5 2.65006 0.00000 0.00000 0.00000 0.00000 2.65006 R6 1.83392 -0.00000 0.00000 0.00000 0.00000 1.83392 R7 2.54774 -0.00000 0.00000 -0.00000 -0.00000 2.54774 R8 2.54093 0.00000 0.00000 0.00000 0.00000 2.54093 R9 2.72097 -0.00000 0.00000 -0.00000 -0.00000 2.72097 R10 2.49165 0.00000 0.00000 -0.00000 -0.00000 2.49165 R11 2.56303 -0.00000 0.00000 -0.00000 -0.00000 2.56303 R12 2.48691 0.00000 0.00000 0.00000 0.00000 2.48691 R13 2.45779 -0.00000 0.00000 -0.00000 -0.00000 2.45779 R14 2.60049 0.00000 0.00000 0.00000 0.00000 2.60049 R15 2.18994 -0.00000 0.00000 0.00000 0.00000 2.18994 R16 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R17 2.03596 0.00000 0.00000 0.00000 0.00000 2.03596 R18 2.92436 -0.00000 0.00000 0.00000 0.00000 2.92436 R19 2.05397 0.00000 0.00000 -0.00000 -0.00000 2.05397 R20 2.05527 -0.00000 0.00000 -0.00000 -0.00000 2.05527 R21 2.95011 -0.00000 0.00000 -0.00000 -0.00000 2.95011 R22 2.86655 -0.00000 0.00000 0.00000 0.00000 2.86655 R23 2.88940 -0.00000 0.00000 0.00000 0.00000 2.88940 R24 2.83308 0.00000 0.00000 0.00000 0.00000 2.83308 R25 2.06002 0.00000 0.00000 0.00000 0.00000 2.06002 R26 2.05621 -0.00000 0.00000 0.00000 0.00000 2.05621 R27 2.05719 0.00000 0.00000 0.00000 0.00000 2.05719 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58350 0.00000 0.00000 0.00000 0.00000 2.58350 R30 2.03345 -0.00000 0.00000 -0.00000 -0.00000 2.03345 R31 2.77062 0.00000 0.00000 0.00000 0.00000 2.77062 R32 2.69818 0.00000 0.00000 -0.00000 -0.00000 2.69817 R33 2.64210 0.00000 0.00000 0.00000 0.00000 2.64210 R34 2.64100 0.00000 0.00000 0.00000 0.00000 2.64100 R35 2.61008 0.00000 0.00000 -0.00000 -0.00000 2.61008 R36 2.04280 -0.00000 0.00000 -0.00000 -0.00000 2.04280 R37 2.64216 0.00000 0.00000 0.00000 0.00000 2.64216 R38 2.04139 0.00000 0.00000 -0.00000 -0.00000 2.04139 R39 2.63992 0.00000 0.00000 -0.00000 -0.00000 2.63992 R40 2.61246 0.00000 0.00000 0.00000 0.00000 2.61246 R41 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R42 2.04052 0.00000 0.00000 -0.00000 -0.00000 2.04052 R43 2.62831 0.00000 0.00000 0.00000 0.00000 2.62831 R44 2.62607 0.00000 0.00000 -0.00000 -0.00000 2.62607 R45 2.61276 0.00000 0.00000 -0.00000 -0.00000 2.61276 R46 2.03734 0.00000 0.00000 0.00000 0.00000 2.03734 R47 2.61238 -0.00000 0.00000 0.00000 0.00000 2.61238 R48 2.62243 -0.00000 0.00000 -0.00000 -0.00000 2.62243 R49 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60803 -0.00000 0.00000 0.00000 0.00000 2.60803 R51 2.04075 0.00000 0.00000 -0.00000 -0.00000 2.04074 A1 1.56128 0.00000 0.00000 0.00000 0.00000 1.56128 A2 1.86094 0.00000 0.00000 -0.00000 -0.00000 1.86094 A3 1.91584 -0.00000 0.00000 -0.00000 -0.00000 1.91584 A4 2.12337 -0.00000 0.00000 -0.00000 -0.00000 2.12337 A5 2.24138 0.00000 0.00000 0.00000 0.00000 2.24138 A6 1.78269 0.00000 0.00000 0.00000 0.00000 1.78269 A7 1.78443 -0.00000 0.00000 -0.00000 -0.00000 1.78443 A8 1.95915 -0.00000 0.00000 0.00000 0.00000 1.95915 A9 2.01394 0.00000 0.00000 -0.00000 -0.00000 2.01394 A10 2.12032 -0.00000 0.00000 0.00000 0.00000 2.12032 A11 2.14890 -0.00000 0.00000 -0.00000 -0.00000 2.14890 A12 1.92785 0.00000 0.00000 0.00000 0.00000 1.92785 A13 2.13772 0.00000 0.00000 -0.00000 -0.00000 2.13772 A14 2.21756 -0.00000 0.00000 0.00000 0.00000 2.21756 A15 1.97336 -0.00000 0.00000 -0.00000 -0.00000 1.97336 A16 1.88252 0.00000 0.00000 0.00000 0.00000 1.88252 A17 1.88178 0.00000 0.00000 -0.00000 -0.00000 1.88178 A18 1.92858 0.00000 0.00000 0.00000 0.00000 1.92858 A19 1.89594 0.00000 0.00000 0.00000 0.00000 1.89594 A20 1.90001 -0.00000 0.00000 -0.00000 -0.00000 1.90001 A21 1.91750 -0.00000 0.00000 -0.00000 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A59 2.09223 -0.00000 0.00000 -0.00000 -0.00000 2.09222 A60 2.09169 -0.00000 0.00000 0.00000 0.00000 2.09169 A61 2.09049 -0.00000 0.00000 0.00000 0.00000 2.09049 A62 2.10100 0.00000 0.00000 -0.00000 -0.00000 2.10100 A63 2.10747 -0.00000 0.00000 0.00000 0.00000 2.10747 A64 2.08015 0.00000 0.00000 0.00000 0.00000 2.08015 A65 2.09555 0.00000 0.00000 -0.00000 -0.00000 2.09555 A66 2.10181 0.00000 0.00000 -0.00000 -0.00000 2.10180 A67 2.13590 -0.00000 0.00000 0.00000 0.00000 2.13590 A68 2.04547 -0.00000 0.00000 -0.00000 -0.00000 2.04547 A69 2.08975 -0.00000 0.00000 0.00000 0.00000 2.08975 A70 2.08893 0.00000 0.00000 0.00000 0.00000 2.08893 A71 2.10449 0.00000 0.00000 -0.00000 -0.00000 2.10449 A72 2.07042 -0.00000 0.00000 0.00000 0.00000 2.07042 A73 2.07429 -0.00000 0.00000 0.00000 0.00000 2.07429 A74 2.13847 0.00000 0.00000 -0.00000 -0.00000 2.13847 A75 2.06400 0.00000 0.00000 0.00000 0.00000 2.06400 A76 2.09697 -0.00000 0.00000 0.00000 0.00000 2.09697 A77 2.12219 -0.00000 0.00000 -0.00000 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-0.00000 0.00000 -0.00000 -0.00000 -0.01415 D103 -0.00351 -0.00000 0.00000 0.00000 0.00000 -0.00351 D104 3.13152 0.00000 0.00000 0.00000 0.00000 3.13152 D105 0.03077 0.00000 0.00000 0.00000 0.00000 0.03078 D106 -3.13430 0.00000 0.00000 0.00000 0.00000 -3.13430 D107 -3.11498 -0.00000 0.00000 -0.00000 -0.00000 -3.11499 D108 0.00313 0.00000 0.00000 -0.00000 -0.00000 0.00313 D109 -3.14026 0.00000 0.00000 0.00000 0.00000 -3.14026 D110 -0.00066 0.00000 0.00000 -0.00000 -0.00000 -0.00066 D111 0.00795 0.00000 0.00000 -0.00000 -0.00000 0.00795 D112 -3.13564 -0.00000 0.00000 -0.00000 -0.00000 -3.13564 D113 -3.13826 -0.00000 0.00000 -0.00000 -0.00000 -3.13826 D114 -0.00363 -0.00000 0.00000 -0.00000 -0.00000 -0.00363 D115 0.00534 -0.00000 0.00000 0.00000 0.00000 0.00534 D116 3.13996 0.00000 0.00000 0.00000 0.00000 3.13996 D117 -0.00564 -0.00000 0.00000 -0.00000 -0.00000 -0.00564 D118 3.13151 0.00000 0.00000 0.00000 0.00000 3.13151 D119 -3.14016 -0.00000 0.00000 -0.00000 -0.00000 -3.14016 D120 -0.00302 0.00000 0.00000 0.00000 0.00000 -0.00302 D121 3.11986 0.00000 0.00000 0.00000 0.00000 3.11986 D122 0.00151 0.00000 0.00000 0.00000 0.00000 0.00151 D123 -0.01739 0.00000 0.00000 0.00000 0.00000 -0.01739 D124 -3.13574 -0.00000 0.00000 -0.00000 -0.00000 -3.13574 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000324 0.000006 NO RMS Displacement 0.000052 0.000004 NO Predicted change in Energy=-2.087358D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901155 8.086278 6.690734 2 9 0 -1.728368 11.014387 3.034128 3 9 0 2.309224 9.219930 -0.088459 4 8 0 1.183020 8.321559 4.465790 5 7 0 1.082111 11.276530 4.991511 6 7 0 2.353305 11.065658 5.388078 7 7 0 2.189133 12.999827 4.228910 8 7 0 -0.473192 7.322544 6.508632 9 7 0 3.562768 4.013009 12.045126 10 6 0 2.973060 12.125776 4.907907 11 6 0 1.006484 12.426890 4.299476 12 6 0 0.044189 10.308592 5.234525 13 6 0 0.064047 9.132853 4.228538 14 6 0 -1.251573 8.307423 4.386446 15 6 0 -1.243545 7.077587 3.477987 16 6 0 -1.419511 7.883125 5.814512 17 6 0 -2.169794 7.365891 8.062212 18 6 0 -0.873572 7.026030 7.791395 19 6 0 2.812868 4.525985 11.325765 20 6 0 0.072004 6.389153 8.713281 21 6 0 -0.186745 6.321722 10.085611 22 6 0 0.705710 5.710460 10.944434 23 6 0 1.886744 5.156832 10.440906 24 6 0 2.159078 5.225047 9.072421 25 6 0 1.257296 5.835969 8.221100 26 6 0 0.181197 9.636755 2.802572 27 6 0 1.215624 9.197567 1.983109 28 6 0 1.303576 9.659251 0.682829 29 6 0 0.394436 10.553030 0.148334 30 6 0 -0.638786 11.002662 0.958322 31 6 0 -0.723227 10.538857 2.255419 32 1 0 4.028634 12.277100 5.059676 33 1 0 0.081403 12.794388 3.887253 34 1 0 1.035045 7.887700 5.321172 35 1 0 -2.084298 8.956781 4.115799 36 1 0 -2.728253 7.215766 8.969672 37 1 0 -1.085752 6.764788 10.490635 38 1 0 0.501024 5.664372 12.004119 39 1 0 3.072634 4.797737 8.685250 40 1 0 1.460753 5.884250 7.161743 41 1 0 1.945480 8.504559 2.369600 42 1 0 0.500675 10.889577 -0.871972 43 1 0 -1.373829 11.707989 0.599931 44 1 0 -0.910515 10.826682 5.195700 45 1 0 0.187954 9.910938 6.236565 46 1 0 -0.383989 6.452768 3.711911 47 1 0 -2.151524 6.493601 3.618083 48 1 0 -1.181206 7.376837 2.433269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829081 0.000000 3 F 8.625003 5.410432 0.000000 4 O 4.656847 4.216297 4.776672 0.000000 5 N 5.378799 3.434947 5.616183 3.003068 0.000000 6 N 6.179237 4.712087 5.779370 3.122541 1.348208 7 N 7.490966 4.551515 5.739487 4.791092 2.185591 8 N 2.551755 5.222772 7.406992 2.813232 4.511611 9 N 9.329701 12.578294 13.263004 9.037319 10.424292 10 C 7.348634 5.181666 5.817929 4.227503 2.074583 11 C 6.310997 3.328015 5.588890 4.112489 1.344605 12 C 3.966645 2.912362 5.886402 2.415820 1.439876 13 C 3.993764 2.859989 4.866710 1.402351 2.492777 14 C 2.842494 3.063291 5.791090 2.435926 3.824628 15 C 3.753248 3.991298 5.470955 2.900249 5.032948 16 C 1.733293 4.198897 7.108839 2.963856 4.295421 17 C 1.713126 6.228002 9.483275 5.008884 5.941144 18 C 2.539031 6.266519 8.776987 4.119177 5.452596 19 C 8.173694 11.466187 12.351976 8.007625 9.417439 20 C 3.976255 7.542341 9.512575 4.796846 6.225620 21 C 4.691148 8.609362 10.869277 6.120293 7.218724 22 C 6.062009 9.830022 11.688130 7.001321 8.158438 23 C 6.750513 10.111398 11.294016 6.797996 8.233714 24 C 6.282121 9.224407 9.995167 5.635790 7.377949 25 C 4.969771 7.914220 9.033633 4.504001 6.329347 26 C 5.198334 2.365994 3.613904 2.345140 2.879577 27 C 6.351737 3.615600 2.342618 2.632899 3.659289 28 C 7.499928 4.069114 1.341349 4.014317 4.607535 29 C 7.729733 3.612056 2.345132 4.923591 4.944969 30 C 6.817929 2.344418 3.600646 4.775942 4.393530 31 C 5.516388 1.357507 4.053282 3.665505 3.360002 32 H 8.261072 6.232203 6.229442 4.908820 3.112520 33 H 6.238707 2.677965 5.791910 4.642678 2.127133 34 H 4.172386 4.758486 5.715110 0.970468 3.405152 35 H 2.838190 2.351689 6.086713 3.346844 4.021723 36 H 2.445658 7.117582 10.556637 6.066777 6.843569 37 H 4.413759 8.606483 11.378524 6.623414 7.436115 38 H 6.758144 10.679588 12.733500 8.021980 9.000592 39 H 7.104840 9.676339 9.854774 5.813072 7.718850 40 H 4.908871 7.316147 8.025715 3.644966 5.824943 41 H 6.506691 4.498666 2.585754 2.238045 3.911988 42 H 8.753597 4.499092 2.583111 5.962551 5.904934 43 H 7.248959 2.555797 4.497688 5.740231 5.050126 44 H 3.702377 2.318730 6.393021 3.345340 2.052953 45 H 3.616386 3.891721 6.706952 2.579132 2.052930 46 H 4.228222 4.803657 5.417878 2.552691 5.201491 47 H 3.541151 4.577944 6.408557 3.896052 5.934569 48 H 4.646240 3.727223 4.683930 3.257792 5.184093 6 7 8 9 10 6 N 0.000000 7 N 2.260892 0.000000 8 N 4.822409 6.672080 0.000000 9 N 9.773379 11.989286 7.608861 0.000000 10 C 1.318526 1.356297 6.124542 10.821489 0.000000 11 C 2.202711 1.316014 5.755360 11.718493 2.080451 12 C 2.434902 3.585358 3.287478 9.919628 3.462243 13 C 3.212627 4.412423 2.960519 9.977620 4.228651 14 C 4.648255 5.820818 2.465671 10.013752 5.718327 15 C 5.700043 6.886225 3.136599 10.290197 6.731170 16 C 4.954241 6.458876 1.300605 8.866873 6.173872 17 C 6.426328 8.089233 2.300858 7.743880 7.684731 18 C 5.701514 7.599850 1.376120 6.844970 7.008459 19 C 8.845035 11.070700 6.467126 1.158867 9.948437 20 C 6.175031 8.263947 2.455389 5.378910 7.470331 21 C 7.143081 9.194718 3.725383 4.819616 8.395239 22 C 7.890869 10.021661 4.864666 3.500805 9.095978 23 C 7.788645 10.009641 5.071725 2.586678 8.964394 24 C 6.908317 9.160115 4.231000 3.503762 8.100976 25 C 6.047884 8.253894 2.852550 4.823023 7.313191 26 C 3.666696 4.168513 4.417995 11.335181 4.292105 27 C 4.046961 4.522004 5.181521 11.559970 4.496380 28 C 5.021880 4.951600 6.523578 12.887427 5.169353 29 C 5.617372 5.085160 7.186251 13.940726 5.637053 30 C 5.345963 4.762619 6.661578 13.763194 5.468641 31 C 4.422231 4.293353 5.338259 12.521773 4.818355 32 H 2.093362 2.143891 6.849346 10.830915 1.077111 33 H 3.225294 2.145101 6.092641 12.481322 3.138543 34 H 3.441178 5.353391 2.001060 8.161750 4.678459 35 H 5.075271 5.883980 3.315424 10.918079 6.020534 36 H 7.312435 8.950467 3.339673 7.700195 8.550503 37 H 7.507375 9.423894 4.067268 5.621162 8.739622 38 H 8.739384 10.821852 5.822286 3.478930 9.910445 39 H 7.118680 9.376237 4.866745 3.484938 8.244901 40 H 5.548831 7.730685 2.497076 5.636261 6.806137 41 H 3.979542 4.870711 4.937481 10.789135 4.540059 42 H 6.530810 5.772611 8.255026 14.950419 6.406862 43 H 6.101677 5.247192 7.413233 14.648385 6.134219 44 H 3.278207 3.907052 3.767496 10.646644 4.105195 45 H 2.596547 4.192450 2.685315 8.939480 3.798376 46 H 5.619704 7.053526 2.930207 9.537913 6.699493 47 H 6.658083 7.845087 3.443721 10.479576 7.723108 48 H 5.901785 6.797170 4.136764 11.234252 6.777476 11 12 13 14 15 11 C 0.000000 12 C 2.507493 0.000000 13 C 3.426938 1.547503 0.000000 14 C 4.698552 2.530398 1.561129 0.000000 15 C 5.861103 3.896547 2.548969 1.529006 0.000000 16 C 5.369040 2.891659 2.505609 1.499202 2.477743 17 C 7.061207 4.642954 4.775904 3.903956 4.685742 18 C 6.700553 4.260878 4.244029 3.657668 4.329553 19 C 10.726420 8.843491 8.896623 8.886682 9.195259 20 C 7.537188 5.240660 5.257459 4.914582 5.441775 21 C 8.495660 6.283430 6.501589 6.128405 6.734156 22 C 9.452850 7.360943 7.564904 7.319999 7.836866 23 C 9.557499 7.552618 7.597664 7.512107 7.872119 24 C 8.716423 6.711530 6.566834 6.564446 6.804958 25 C 7.673480 5.513221 5.313552 5.206446 5.503903 26 C 3.272106 2.526763 1.516911 2.515673 3.005897 27 C 3.979676 3.630198 2.524335 3.557449 3.574421 28 C 4.563795 4.767141 3.792832 4.698191 4.578834 29 C 4.595425 5.104093 4.332911 5.070866 5.084120 30 C 3.987311 4.385670 3.832032 4.403618 4.703261 31 C 3.276391 3.084968 2.547518 3.130451 3.707532 32 H 3.119892 4.447628 5.127868 6.640192 7.571826 33 H 1.077384 2.827669 3.677447 4.707321 5.882585 34 H 4.652841 2.617254 1.920180 2.505693 3.040656 35 H 4.650627 2.758513 2.158494 1.090113 2.155236 36 H 7.931886 5.585993 5.826707 4.937435 5.690524 37 H 8.646809 6.439099 6.792910 6.298281 7.021394 38 H 10.263950 8.222218 8.525314 8.251440 8.816781 39 H 9.039246 7.172761 6.907034 7.035366 7.137416 40 H 7.155773 5.029475 4.594334 4.575014 4.723065 41 H 4.471109 3.882942 2.718491 3.785192 3.665331 42 H 5.418768 6.151036 5.412202 6.114643 6.041169 43 H 4.457504 5.044656 4.676067 5.090824 5.453513 44 H 2.653068 1.086915 2.180420 2.667935 4.137290 45 H 3.279074 1.087603 2.157068 2.840147 4.205570 46 H 6.161882 4.167621 2.765953 2.155793 1.088097 47 H 6.755830 4.689157 3.499580 2.165697 1.088619 48 H 5.811347 4.236014 2.803076 2.164681 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.425409 0.000000 18 C 2.222775 1.367128 0.000000 19 C 7.717340 6.598694 5.686109 0.000000 20 C 3.586005 2.530527 1.466151 4.220048 0.000000 21 C 4.711685 3.019422 2.496238 3.709493 1.398137 22 C 5.962645 4.395017 3.763842 2.447143 2.416661 23 C 6.306150 5.195539 4.258304 1.427813 2.792237 24 C 5.521381 4.933849 3.752537 2.448201 2.416610 25 C 4.140991 3.756441 2.478203 3.711443 1.397559 26 C 3.835266 6.192560 5.728593 10.280588 6.745022 27 C 4.832323 7.195247 6.543432 10.566934 7.381752 28 C 6.074866 8.472254 7.887048 11.912198 8.757766 29 C 6.521071 8.908569 8.512576 12.927067 9.528911 30 C 5.824399 8.126213 7.909464 12.702171 9.051468 31 C 4.494983 6.773413 6.558170 11.442456 7.717281 32 H 7.039820 8.459060 7.685548 10.041003 7.979452 33 H 5.485214 7.208797 7.030524 11.452461 8.019830 34 H 2.503647 4.249303 3.238409 7.107526 3.831383 35 H 2.116673 4.255869 4.324773 9.777413 5.690272 36 H 3.480403 1.076056 2.205488 6.594704 2.930949 37 H 4.819564 2.726482 2.720140 4.572628 2.154180 38 H 6.850004 5.056388 4.635803 2.664716 3.396908 39 H 6.159556 5.870830 4.619178 2.667142 3.396641 40 H 3.755856 4.023304 2.673798 4.583905 2.142620 41 H 4.855591 7.116030 6.287206 9.838410 6.944576 42 H 7.578585 9.968321 9.584858 13.950855 10.597861 43 H 6.467111 8.670238 8.595822 13.570304 9.808511 44 H 3.050661 4.666878 4.602603 9.546731 5.747207 45 H 2.621850 3.920360 3.444855 7.860525 4.307033 46 H 2.745753 4.790409 4.148555 8.479574 5.022517 47 H 2.700171 4.528963 4.396951 9.376837 5.560218 48 H 3.427233 5.715106 5.378404 10.156598 6.479553 21 22 23 24 25 21 C 0.000000 22 C 1.381194 0.000000 23 C 2.404696 1.398172 0.000000 24 C 2.780672 2.419160 1.396986 0.000000 25 C 2.407823 2.781465 2.405197 1.382456 0.000000 26 C 8.010461 9.054326 9.017913 7.917461 6.705550 27 C 8.711352 9.629396 9.397461 8.181037 7.086226 28 C 10.088233 11.011400 10.762524 9.527817 8.452523 29 C 10.816247 11.836518 11.716782 10.542329 9.389608 30 C 10.267567 11.381455 11.422410 10.346376 9.112507 31 C 8.909767 10.042623 10.138065 9.111300 7.850413 32 H 8.859795 9.423002 9.178429 8.326393 7.691754 33 H 8.965877 10.018763 10.224573 9.407318 8.281579 34 H 5.161873 6.039033 5.864701 4.735509 3.559295 35 H 6.795800 8.059342 8.379485 7.516660 6.144852 36 H 2.916143 4.237656 5.263263 5.278212 4.283550 37 H 1.081002 2.127647 3.379901 3.861484 3.391662 38 H 2.141450 1.080256 2.149756 3.396616 3.861687 39 H 3.860971 3.396955 2.148863 1.080315 2.142152 40 H 3.384470 3.861223 3.385782 2.138434 1.079798 41 H 8.297469 9.103395 8.738233 7.465162 6.468000 42 H 11.891446 12.903207 12.758009 11.564090 10.430503 43 H 10.972655 12.136869 12.263515 11.238019 9.974249 44 H 6.688029 7.863578 8.214868 7.471927 6.225726 45 H 5.276175 6.330570 6.569924 5.821081 4.656956 46 H 6.378097 7.351725 7.219076 6.058841 4.838082 47 H 6.761569 7.902690 8.040241 7.066847 5.765440 48 H 7.788489 8.875652 8.857935 7.737315 6.466804 26 27 28 29 30 26 C 0.000000 27 C 1.390843 0.000000 28 C 2.398656 1.382612 0.000000 29 C 2.816027 2.424465 1.382412 0.000000 30 C 2.437075 2.783414 2.377692 1.387730 0.000000 31 C 1.389658 2.373258 2.711950 2.385199 1.380110 32 H 5.183503 5.182838 5.782375 6.348314 6.342720 33 H 3.340230 4.224847 4.646624 4.370490 3.508217 34 H 3.183016 3.590407 4.972396 5.854282 5.615973 35 H 2.705439 3.936474 4.874058 4.942966 4.030483 36 H 7.235966 8.264004 9.534045 9.935015 9.104295 37 H 8.304196 9.142906 10.501421 11.113276 10.441472 38 H 10.027491 10.649637 12.032238 12.824585 12.320963 39 H 8.147540 8.229562 9.529041 10.638378 10.582115 40 H 5.892447 6.152756 7.500110 8.492493 8.311957 41 H 2.140567 1.078112 2.142557 3.396468 3.861432 42 H 3.895370 3.394929 2.139103 1.079619 2.158967 43 H 3.399962 3.862727 3.372343 2.159775 1.079916 44 H 2.887010 4.182729 5.160533 5.220506 4.249727 45 H 3.444928 4.433609 5.670268 6.125477 5.453000 46 H 3.359182 3.616827 4.722790 5.487912 5.324351 47 H 3.998257 4.617603 5.529445 5.916082 5.449251 48 H 2.664536 3.043434 3.800998 4.218029 3.951745 31 32 33 34 35 31 C 0.000000 32 H 5.784940 0.000000 33 H 2.897884 4.150035 0.000000 34 H 4.418031 5.319472 5.200109 0.000000 35 H 2.795800 7.020210 4.412451 3.510863 0.000000 36 H 7.755273 9.303799 8.052712 5.284454 5.196719 37 H 9.066080 9.275658 9.017925 5.699303 6.814723 38 H 10.967979 10.217509 10.811879 7.063296 8.930254 39 H 9.418692 8.366575 9.793603 5.001666 8.048073 40 H 7.106839 7.202863 7.770129 2.753678 5.593354 41 H 3.357589 5.080167 4.917385 3.149791 4.415068 42 H 3.376613 7.039614 5.143376 6.903032 5.941015 43 H 2.128566 7.028500 3.755588 6.533559 4.520536 44 H 2.960266 5.149505 2.562772 3.526834 2.457739 45 H 4.132077 4.662039 3.720874 2.376762 3.251337 46 H 4.351158 7.430380 6.361091 2.581164 3.053565 47 H 4.501220 8.586116 6.690167 3.872756 2.513861 48 H 3.199960 7.619253 5.749618 3.675967 2.478449 36 37 38 39 40 36 H 0.000000 37 H 2.283531 0.000000 38 H 4.694989 2.453448 0.000000 39 H 6.291109 4.941749 4.287088 0.000000 40 H 4.752821 4.282705 4.941461 2.469766 0.000000 41 H 8.189366 8.841175 10.147762 7.409348 5.483212 42 H 10.990033 12.191779 13.895917 11.621789 9.513970 43 H 9.595160 11.060933 13.042081 11.528009 9.219987 44 H 5.530439 6.675779 8.660050 8.024376 5.823734 45 H 4.820590 5.442214 7.169101 6.360995 4.323215 46 H 5.807047 6.822091 8.376487 6.278652 3.953179 47 H 5.430805 6.959984 8.834548 7.472882 5.096800 48 H 6.718919 8.081143 9.867300 7.989630 5.618383 41 42 43 44 45 41 H 0.000000 42 H 4.275928 0.000000 43 H 4.940800 2.519933 0.000000 44 H 4.640669 6.229933 4.702388 0.000000 45 H 4.474396 7.182398 6.118840 1.768791 0.000000 46 H 3.382022 6.440489 6.187209 4.648654 4.319715 47 H 4.731607 6.820511 6.074858 4.775413 4.899775 48 H 3.324451 5.108100 4.707134 4.427836 4.770883 46 47 48 46 H 0.000000 47 H 1.770494 0.000000 48 H 1.767593 1.767883 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393420 0.0703520 0.0656439 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.7054133849 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.6655908421 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65150.chk" B after Tr= -0.000034 -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= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 1710 1593. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2759 413. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54787844 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 -0.000000329 0.000000604 -0.000000580 2 9 0.000001011 0.000001064 0.000000257 3 9 0.000001053 0.000000746 0.000000407 4 8 0.000000165 -0.000000106 0.000000182 5 7 0.000000764 0.000000067 0.000000567 6 7 0.000000723 -0.000000370 0.000001147 7 7 0.000001211 -0.000000130 0.000001324 8 7 -0.000000590 0.000000027 -0.000000310 9 7 -0.000002177 -0.000002275 -0.000000575 10 6 0.000001024 -0.000000736 0.000001021 11 6 0.000000936 -0.000000040 0.000001112 12 6 0.000000509 -0.000000076 0.000000271 13 6 0.000000250 0.000000540 0.000000115 14 6 0.000000257 0.000000668 -0.000000304 15 6 -0.000000086 0.000000843 -0.000000482 16 6 -0.000000185 0.000000174 -0.000000376 17 6 -0.000000636 0.000000002 -0.000000682 18 6 -0.000000660 -0.000000256 -0.000000562 19 6 -0.000001792 -0.000001930 -0.000000503 20 6 -0.000001013 -0.000000631 -0.000000507 21 6 -0.000001196 -0.000000948 -0.000000614 22 6 -0.000001457 -0.000001309 -0.000000672 23 6 -0.000001657 -0.000001481 -0.000000518 24 6 -0.000001493 -0.000001234 -0.000000493 25 6 -0.000001021 -0.000000900 -0.000000411 26 6 0.000000738 0.000000598 0.000000169 27 6 0.000000734 0.000000502 0.000000333 28 6 0.000000853 0.000000908 0.000000452 29 6 0.000001425 0.000001158 0.000000395 30 6 0.000001284 0.000001226 0.000000475 31 6 0.000000885 0.000001024 0.000000271 32 1 0.000001045 -0.000000798 0.000001413 33 1 0.000001360 0.000000484 0.000000925 34 1 -0.000000138 -0.000000079 -0.000000110 35 1 0.000000264 0.000000928 -0.000000266 36 1 -0.000000839 -0.000000061 -0.000000713 37 1 -0.000001208 -0.000000738 -0.000000599 38 1 -0.000001685 -0.000001510 -0.000000612 39 1 -0.000001416 -0.000001416 -0.000000408 40 1 -0.000000924 -0.000000681 -0.000000412 41 1 0.000000435 0.000000351 0.000000240 42 1 0.000001544 0.000001383 0.000000564 43 1 0.000001498 0.000001528 0.000000471 44 1 0.000000588 0.000000378 0.000000281 45 1 0.000000243 -0.000000124 0.000000268 46 1 -0.000000271 0.000000580 -0.000000594 47 1 -0.000000242 0.000001021 -0.000000843 48 1 0.000000217 0.000001029 -0.000000514 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002275 RMS 0.000000862 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000166 RMS 0.000000046 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 31 DE= -4.37D-11 DEPred=-2.09D-11 R= 2.09D+00 Trust test= 2.09D+00 RLast= 1.47D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 0 1 1 -1 0 0 Eigenvalues --- 0.00163 0.00218 0.00313 0.00410 0.00693 Eigenvalues --- 0.00870 0.01123 0.01347 0.01694 0.01750 Eigenvalues --- 0.01835 0.01867 0.01932 0.02110 0.02123 Eigenvalues --- 0.02183 0.02192 0.02218 0.02229 0.02232 Eigenvalues --- 0.02248 0.02256 0.02264 0.02269 0.02282 Eigenvalues --- 0.02298 0.02309 0.02316 0.02332 0.02400 Eigenvalues --- 0.02501 0.02588 0.02655 0.03736 0.04567 Eigenvalues --- 0.04875 0.05003 0.05367 0.05509 0.05613 Eigenvalues --- 0.05710 0.05987 0.06434 0.06728 0.07280 Eigenvalues --- 0.07545 0.08137 0.08271 0.09516 0.12779 Eigenvalues --- 0.15473 0.15735 0.15889 0.15970 0.15998 Eigenvalues --- 0.15999 0.16000 0.16004 0.16006 0.16012 Eigenvalues --- 0.16033 0.16123 0.16269 0.16671 0.17061 Eigenvalues --- 0.18986 0.19740 0.20810 0.22044 0.22318 Eigenvalues --- 0.22734 0.22972 0.23412 0.23663 0.24080 Eigenvalues --- 0.24403 0.24623 0.24860 0.24996 0.25025 Eigenvalues --- 0.25237 0.25807 0.26011 0.26055 0.27157 Eigenvalues --- 0.29549 0.29765 0.30779 0.30955 0.32450 Eigenvalues --- 0.33649 0.34589 0.34719 0.34986 0.35050 Eigenvalues --- 0.35135 0.35150 0.35438 0.35850 0.35950 Eigenvalues --- 0.35990 0.36012 0.36015 0.36044 0.36186 Eigenvalues --- 0.36451 0.36494 0.36733 0.37222 0.38473 Eigenvalues --- 0.39293 0.40696 0.41575 0.42547 0.42912 Eigenvalues --- 0.43568 0.44312 0.46118 0.46517 0.47139 Eigenvalues --- 0.47171 0.47363 0.47704 0.47947 0.48418 Eigenvalues --- 0.48912 0.49802 0.50417 0.52536 0.52965 Eigenvalues --- 0.53167 0.53917 0.54613 0.56521 0.60636 Eigenvalues --- 0.65857 0.68572 1.29162 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-3.71132290D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.63209222D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004558 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27545 0.00000 0.00000 0.00000 0.00000 3.27545 R2 3.23734 0.00000 0.00000 0.00000 0.00000 3.23734 R3 2.56532 -0.00000 0.00000 0.00000 0.00000 2.56532 R4 2.53478 0.00000 0.00000 0.00000 0.00000 2.53478 R5 2.65006 0.00000 0.00000 0.00000 0.00000 2.65006 R6 1.83392 -0.00000 0.00000 -0.00000 -0.00000 1.83392 R7 2.54774 0.00000 0.00000 0.00000 0.00000 2.54774 R8 2.54093 -0.00000 0.00000 -0.00000 -0.00000 2.54093 R9 2.72097 0.00000 0.00000 0.00000 0.00000 2.72097 R10 2.49165 -0.00000 0.00000 -0.00000 -0.00000 2.49165 R11 2.56303 0.00000 0.00000 0.00000 0.00000 2.56303 R12 2.48691 -0.00000 0.00000 -0.00000 -0.00000 2.48691 R13 2.45779 -0.00000 0.00000 0.00000 0.00000 2.45779 R14 2.60049 -0.00000 0.00000 -0.00000 -0.00000 2.60049 R15 2.18994 -0.00000 0.00000 -0.00000 -0.00000 2.18994 R16 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R17 2.03596 -0.00000 0.00000 -0.00000 -0.00000 2.03596 R18 2.92436 -0.00000 0.00000 -0.00000 -0.00000 2.92436 R19 2.05397 0.00000 0.00000 0.00000 0.00000 2.05397 R20 2.05527 -0.00000 0.00000 0.00000 0.00000 2.05527 R21 2.95011 0.00000 0.00000 0.00000 0.00000 2.95011 R22 2.86655 0.00000 0.00000 -0.00000 -0.00000 2.86655 R23 2.88940 0.00000 0.00000 -0.00000 -0.00000 2.88940 R24 2.83308 0.00000 0.00000 -0.00000 -0.00000 2.83308 R25 2.06002 0.00000 0.00000 0.00000 0.00000 2.06002 R26 2.05621 -0.00000 0.00000 -0.00000 -0.00000 2.05621 R27 2.05719 0.00000 0.00000 0.00000 0.00000 2.05719 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58350 -0.00000 0.00000 -0.00000 -0.00000 2.58350 R30 2.03345 0.00000 0.00000 0.00000 0.00000 2.03345 R31 2.77062 -0.00000 0.00000 -0.00000 -0.00000 2.77062 R32 2.69817 -0.00000 0.00000 0.00000 0.00000 2.69818 R33 2.64210 -0.00000 0.00000 -0.00000 -0.00000 2.64210 R34 2.64100 -0.00000 0.00000 -0.00000 -0.00000 2.64100 R35 2.61008 -0.00000 0.00000 0.00000 0.00000 2.61008 R36 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 R37 2.64216 -0.00000 0.00000 -0.00000 -0.00000 2.64216 R38 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R39 2.63992 -0.00000 0.00000 0.00000 0.00000 2.63992 R40 2.61246 -0.00000 0.00000 -0.00000 -0.00000 2.61246 R41 2.04150 -0.00000 0.00000 0.00000 0.00000 2.04150 R42 2.04052 -0.00000 0.00000 0.00000 0.00000 2.04052 R43 2.62831 -0.00000 0.00000 -0.00000 -0.00000 2.62831 R44 2.62607 0.00000 0.00000 0.00000 0.00000 2.62607 R45 2.61276 0.00000 0.00000 0.00000 0.00000 2.61276 R46 2.03734 -0.00000 0.00000 -0.00000 -0.00000 2.03734 R47 2.61238 -0.00000 0.00000 -0.00000 -0.00000 2.61238 R48 2.62243 0.00000 0.00000 0.00000 0.00000 2.62243 R49 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60803 -0.00000 0.00000 -0.00000 -0.00000 2.60803 R51 2.04074 0.00000 0.00000 0.00000 0.00000 2.04075 A1 1.56128 -0.00000 0.00000 -0.00000 -0.00000 1.56128 A2 1.86094 -0.00000 0.00000 0.00000 0.00000 1.86094 A3 1.91584 0.00000 0.00000 0.00000 0.00000 1.91584 A4 2.12337 0.00000 0.00000 0.00000 0.00000 2.12337 A5 2.24138 -0.00000 0.00000 -0.00000 -0.00000 2.24138 A6 1.78269 -0.00000 0.00000 -0.00000 -0.00000 1.78269 A7 1.78443 0.00000 0.00000 0.00000 0.00000 1.78443 A8 1.95915 0.00000 0.00000 -0.00000 -0.00000 1.95915 A9 2.01394 -0.00000 0.00000 0.00000 0.00000 2.01394 A10 2.12032 0.00000 0.00000 -0.00000 -0.00000 2.12032 A11 2.14890 0.00000 0.00000 -0.00000 -0.00000 2.14890 A12 1.92785 -0.00000 0.00000 -0.00000 -0.00000 1.92785 A13 2.13772 0.00000 0.00000 0.00000 0.00000 2.13772 A14 2.21756 -0.00000 0.00000 -0.00000 -0.00000 2.21756 A15 1.97336 0.00000 0.00000 0.00000 0.00000 1.97336 A16 1.88252 -0.00000 0.00000 -0.00000 -0.00000 1.88252 A17 1.88178 -0.00000 0.00000 0.00000 0.00000 1.88178 A18 1.92858 -0.00000 0.00000 -0.00000 -0.00000 1.92858 A19 1.89594 -0.00000 0.00000 -0.00000 -0.00000 1.89594 A20 1.90001 0.00000 0.00000 0.00000 0.00000 1.90001 A21 1.91750 0.00000 0.00000 0.00000 0.00000 1.91750 A22 1.92777 0.00000 0.00000 -0.00000 -0.00000 1.92777 A23 1.86460 -0.00000 0.00000 0.00000 0.00000 1.86460 A24 1.90197 -0.00000 0.00000 -0.00000 -0.00000 1.90196 A25 1.93874 0.00000 0.00000 -0.00000 -0.00000 1.93874 A26 1.91326 0.00000 0.00000 0.00000 0.00000 1.91326 A27 1.93988 0.00000 0.00000 0.00000 0.00000 1.93988 A28 1.91813 -0.00000 0.00000 -0.00000 -0.00000 1.91813 A29 1.87935 -0.00000 0.00000 -0.00000 -0.00000 1.87935 A30 1.91655 -0.00000 0.00000 0.00000 0.00000 1.91655 A31 1.91307 0.00000 0.00000 0.00000 0.00000 1.91307 A32 1.89601 0.00000 0.00000 0.00000 0.00000 1.89601 A33 1.91589 0.00000 0.00000 0.00000 0.00000 1.91589 A34 1.92905 0.00000 0.00000 -0.00000 -0.00000 1.92905 A35 1.92775 0.00000 0.00000 0.00000 0.00000 1.92775 A36 1.89987 -0.00000 0.00000 -0.00000 -0.00000 1.89987 A37 1.89543 -0.00000 0.00000 -0.00000 -0.00000 1.89542 A38 1.89522 -0.00000 0.00000 0.00000 0.00000 1.89522 A39 1.98525 -0.00000 0.00000 0.00000 0.00000 1.98525 A40 2.14614 0.00000 0.00000 0.00000 0.00000 2.14614 A41 2.15178 -0.00000 0.00000 -0.00000 -0.00000 2.15178 A42 1.92914 0.00000 0.00000 -0.00000 -0.00000 1.92914 A43 2.10859 0.00000 0.00000 0.00000 0.00000 2.10859 A44 2.24521 -0.00000 0.00000 -0.00000 -0.00000 2.24521 A45 1.98990 0.00000 0.00000 0.00000 0.00000 1.98991 A46 2.08527 0.00000 0.00000 0.00000 0.00000 2.08527 A47 2.20796 -0.00000 0.00000 -0.00000 -0.00000 2.20796 A48 2.11620 -0.00000 0.00000 -0.00000 -0.00000 2.11620 A49 2.09149 0.00000 0.00000 -0.00000 -0.00000 2.09149 A50 2.07549 0.00000 0.00000 0.00000 0.00000 2.07549 A51 2.10841 -0.00000 0.00000 -0.00000 -0.00000 2.10840 A52 2.09659 0.00000 0.00000 -0.00000 -0.00000 2.09659 A53 2.07805 0.00000 0.00000 0.00000 0.00000 2.07806 A54 2.09106 0.00000 0.00000 -0.00000 -0.00000 2.09106 A55 2.10181 0.00000 0.00000 0.00000 0.00000 2.10181 A56 2.09028 -0.00000 0.00000 -0.00000 -0.00000 2.09028 A57 2.09400 0.00000 0.00000 0.00000 0.00000 2.09400 A58 2.09695 -0.00000 0.00000 -0.00000 -0.00000 2.09695 A59 2.09222 -0.00000 0.00000 0.00000 0.00000 2.09223 A60 2.09169 0.00000 0.00000 -0.00000 -0.00000 2.09169 A61 2.09049 -0.00000 0.00000 -0.00000 -0.00000 2.09049 A62 2.10100 0.00000 0.00000 0.00000 0.00000 2.10100 A63 2.10747 -0.00000 0.00000 -0.00000 -0.00000 2.10747 A64 2.08015 0.00000 0.00000 -0.00000 -0.00000 2.08015 A65 2.09555 0.00000 0.00000 0.00000 0.00000 2.09555 A66 2.10180 0.00000 0.00000 0.00000 0.00000 2.10181 A67 2.13590 -0.00000 0.00000 -0.00000 -0.00000 2.13590 A68 2.04547 0.00000 0.00000 0.00000 0.00000 2.04547 A69 2.08975 -0.00000 0.00000 -0.00000 -0.00000 2.08975 A70 2.08893 0.00000 0.00000 -0.00000 -0.00000 2.08893 A71 2.10449 0.00000 0.00000 0.00000 0.00000 2.10449 A72 2.07042 -0.00000 0.00000 -0.00000 -0.00000 2.07042 A73 2.07429 -0.00000 0.00000 -0.00000 -0.00000 2.07429 A74 2.13847 0.00000 0.00000 0.00000 0.00000 2.13847 A75 2.06400 -0.00000 0.00000 -0.00000 -0.00000 2.06400 A76 2.09697 0.00000 0.00000 -0.00000 -0.00000 2.09697 A77 2.12219 0.00000 0.00000 0.00000 0.00000 2.12219 A78 2.07743 0.00000 0.00000 0.00000 0.00000 2.07743 A79 2.12314 0.00000 0.00000 0.00000 0.00000 2.12314 A80 2.08261 -0.00000 0.00000 -0.00000 -0.00000 2.08261 A81 2.07537 -0.00000 0.00000 -0.00000 -0.00000 2.07537 A82 2.05636 0.00000 0.00000 0.00000 0.00000 2.05636 A83 2.15123 -0.00000 0.00000 -0.00000 -0.00000 2.15123 A84 3.14006 -0.00000 0.00000 0.00000 0.00000 3.14006 A85 3.14321 0.00000 0.00000 0.00000 0.00000 3.14322 D1 -0.00011 0.00000 0.00000 -0.00000 -0.00000 -0.00011 D2 3.13485 0.00000 0.00000 0.00001 0.00001 3.13486 D3 0.00582 -0.00000 0.00000 0.00000 0.00000 0.00582 D4 -3.11403 -0.00000 0.00000 0.00001 0.00001 -3.11403 D5 1.19292 -0.00000 0.00000 0.00000 0.00000 1.19293 D6 -0.90578 0.00000 0.00000 0.00000 0.00000 -0.90578 D7 -2.98556 -0.00000 0.00000 0.00000 0.00000 -2.98556 D8 0.00637 -0.00000 0.00000 -0.00000 -0.00000 0.00637 D9 3.07666 -0.00000 0.00000 -0.00000 -0.00000 3.07665 D10 -0.00848 0.00000 0.00000 0.00000 0.00000 -0.00848 D11 -3.13962 0.00000 0.00000 0.00000 0.00000 -3.13962 D12 -3.07259 0.00000 0.00000 0.00000 0.00000 -3.07259 D13 0.07945 0.00000 0.00000 0.00000 0.00000 0.07945 D14 -1.38411 -0.00000 0.00000 0.00001 0.00001 -1.38410 D15 2.76127 0.00000 0.00000 0.00001 0.00001 2.76128 D16 0.71209 0.00000 0.00000 0.00001 0.00001 0.71209 D17 1.67180 0.00000 0.00000 0.00000 0.00000 1.67181 D18 -0.46600 0.00000 0.00000 0.00001 0.00001 -0.46600 D19 -2.51519 0.00000 0.00000 0.00001 0.00001 -2.51518 D20 -0.00246 0.00000 0.00000 0.00000 0.00000 -0.00246 D21 3.13093 0.00000 0.00000 0.00000 0.00000 3.13093 D22 -0.00238 -0.00000 0.00000 -0.00000 -0.00000 -0.00238 D23 -3.13562 0.00000 0.00000 0.00000 0.00000 -3.13562 D24 0.00638 0.00000 0.00000 -0.00000 -0.00000 0.00638 D25 3.13693 0.00000 0.00000 0.00000 0.00000 3.13693 D26 -0.00567 -0.00000 0.00000 -0.00000 -0.00000 -0.00567 D27 -3.14060 -0.00000 0.00000 -0.00001 -0.00001 -3.14061 D28 0.01041 -0.00000 0.00000 0.00000 0.00000 0.01041 D29 -3.14120 0.00000 0.00000 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-0.00302 D121 3.11986 -0.00000 0.00000 -0.00000 -0.00000 3.11986 D122 0.00151 -0.00000 0.00000 -0.00000 -0.00000 0.00151 D123 -0.01739 -0.00000 0.00000 -0.00000 -0.00000 -0.01739 D124 -3.13574 0.00000 0.00000 0.00000 0.00000 -3.13574 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000286 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-2.046276D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901142 8.086293 6.690735 2 9 0 -1.728374 11.014373 3.034125 3 9 0 2.309246 9.219957 -0.088450 4 8 0 1.183029 8.321565 4.465793 5 7 0 1.082091 11.276540 4.991514 6 7 0 2.353289 11.065680 5.388074 7 7 0 2.189090 12.999852 4.228914 8 7 0 -0.473188 7.322530 6.508625 9 7 0 3.562748 4.012975 12.045124 10 6 0 2.973030 12.125806 4.907903 11 6 0 1.006447 12.426903 4.299485 12 6 0 0.044181 10.308588 5.234527 13 6 0 0.064051 9.132851 4.228537 14 6 0 -1.251563 8.307411 4.386440 15 6 0 -1.243522 7.077573 3.477984 16 6 0 -1.419505 7.883117 5.814507 17 6 0 -2.169781 7.365908 8.062215 18 6 0 -0.873564 7.026031 7.791393 19 6 0 2.812854 4.525959 11.325764 20 6 0 0.072008 6.389150 8.713279 21 6 0 -0.186706 6.321792 10.085619 22 6 0 0.705744 5.710523 10.944443 23 6 0 1.886736 5.156814 10.440905 24 6 0 2.159035 5.224958 9.072409 25 6 0 1.257259 5.835888 8.221087 26 6 0 0.181203 9.636756 2.802573 27 6 0 1.215637 9.197579 1.983114 28 6 0 1.303591 9.659267 0.682835 29 6 0 0.394446 10.553040 0.148339 30 6 0 -0.638783 11.002661 0.958323 31 6 0 -0.723226 10.538852 2.255418 32 1 0 4.028603 12.277140 5.059666 33 1 0 0.081360 12.794393 3.887270 34 1 0 1.035053 7.887701 5.321172 35 1 0 -2.084292 8.956763 4.115788 36 1 0 -2.728236 7.215791 8.969678 37 1 0 -1.085678 6.764925 10.490648 38 1 0 0.501087 5.664492 12.004136 39 1 0 3.072559 4.797586 8.685231 40 1 0 1.460687 5.884115 7.161722 41 1 0 1.945498 8.504577 2.369607 42 1 0 0.500687 10.889591 -0.871967 43 1 0 -1.373830 11.707983 0.599931 44 1 0 -0.910529 10.826667 5.195702 45 1 0 0.187950 9.910933 6.236566 46 1 0 -0.383967 6.452757 3.711920 47 1 0 -2.151500 6.493585 3.618071 48 1 0 -1.181170 7.376821 2.433266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829062 0.000000 3 F 8.625004 5.410432 0.000000 4 O 4.656842 4.216297 4.776673 0.000000 5 N 5.378771 3.434941 5.616180 3.003073 0.000000 6 N 6.179217 4.712079 5.779355 3.122544 1.348209 7 N 7.490933 4.551502 5.739484 4.791100 2.185591 8 N 2.551755 5.222772 7.406995 2.813235 4.511620 9 N 9.329698 12.578301 13.263014 9.037326 10.424319 10 C 7.348609 5.181653 5.817913 4.227507 2.074583 11 C 6.310960 3.328006 5.588897 4.112498 1.344604 12 C 3.966619 2.912362 5.886401 2.415820 1.439876 13 C 3.993754 2.859989 4.866710 1.402351 2.492778 14 C 2.842495 3.063290 5.791092 2.435926 3.824628 15 C 3.753263 3.991301 5.470962 2.900247 5.032949 16 C 1.733293 4.198891 7.108842 2.963857 4.295418 17 C 1.713126 6.227987 9.483276 5.008879 5.941121 18 C 2.539030 6.266512 8.776988 4.119175 5.452590 19 C 8.173691 11.466192 12.351984 8.007631 9.417462 20 C 3.976254 7.542337 9.512577 4.796846 6.225622 21 C 4.691147 8.609334 10.869260 6.120270 7.218675 22 C 6.062008 9.830000 11.688117 7.001303 8.158403 23 C 6.750511 10.111400 11.294023 6.798000 8.233732 24 C 6.282117 9.224432 9.995195 5.635820 7.378018 25 C 4.969768 7.914246 9.033659 4.504035 6.329416 26 C 5.198326 2.365994 3.613904 2.345141 2.879575 27 C 6.351734 3.615600 2.342618 2.632900 3.659287 28 C 7.499925 4.069114 1.341349 4.014318 4.607532 29 C 7.729728 3.612056 2.345132 4.923592 4.944963 30 C 6.817919 2.344418 3.600646 4.775942 4.393524 31 C 5.516376 1.357507 4.053282 3.665506 3.359997 32 H 8.261051 6.232189 6.229419 4.908824 3.112520 33 H 6.238665 2.677959 5.791927 4.642688 2.127133 34 H 4.172382 4.758486 5.715110 0.970468 3.405160 35 H 2.838189 2.351687 6.086712 3.346845 4.021722 36 H 2.445660 7.117566 10.556638 6.066772 6.843542 37 H 4.413759 8.606429 11.378489 6.623371 7.436018 38 H 6.758144 10.679552 12.733476 8.021951 9.000528 39 H 7.104837 9.676383 9.854820 5.813123 7.718960 40 H 4.908866 7.316196 8.025764 3.645036 5.825065 41 H 6.506691 4.498666 2.585754 2.238046 3.911988 42 H 8.753592 4.499093 2.583111 5.962552 5.904928 43 H 7.248946 2.555797 4.497688 5.740231 5.050119 44 H 3.702339 2.318733 6.393023 3.345339 2.052952 45 H 3.616362 3.891723 6.706949 2.579130 2.052930 46 H 4.228232 4.803663 5.417897 2.552693 5.201497 47 H 3.541178 4.577942 6.408562 3.896053 5.934570 48 H 4.646256 3.727231 4.683931 3.257782 5.184091 6 7 8 9 10 6 N 0.000000 7 N 2.260892 0.000000 8 N 4.822425 6.672090 0.000000 9 N 9.773420 11.989329 7.608860 0.000000 10 C 1.318526 1.356297 6.124557 10.821540 0.000000 11 C 2.202711 1.316014 5.755366 11.718522 2.080451 12 C 2.434902 3.585358 3.287482 9.919641 3.462243 13 C 3.212626 4.412424 2.960521 9.977626 4.228650 14 C 4.648255 5.820816 2.465670 10.013751 5.718326 15 C 5.700043 6.886226 3.136591 10.290183 6.731169 16 C 4.954244 6.458872 1.300605 8.866872 6.173873 17 C 6.426314 8.089207 2.300859 7.743876 7.684714 18 C 5.701517 7.599844 1.376120 6.844969 7.008460 19 C 8.845073 11.070737 6.467125 1.158867 9.948481 20 C 6.175043 8.263954 2.455389 5.378909 7.470344 21 C 7.143037 9.194665 3.725377 4.819616 8.395192 22 C 7.890840 10.021624 4.864661 3.500805 9.095948 23 C 7.788675 10.009669 5.071725 2.586678 8.964430 24 C 6.908408 9.160203 4.231004 3.503762 8.101075 25 C 6.047972 8.253976 2.852556 4.823023 7.313285 26 C 3.666687 4.168509 4.417996 11.335189 4.292095 27 C 4.046950 4.522002 5.181524 11.559978 4.496369 28 C 5.021865 4.951595 6.523581 12.887436 5.169336 29 C 5.617356 5.085148 7.186253 13.940735 5.637033 30 C 5.345948 4.762605 6.661579 13.763202 5.468622 31 C 4.422220 4.293342 5.338260 12.521780 4.818341 32 H 2.093362 2.143891 6.849363 10.830977 1.077111 33 H 3.225294 2.145101 6.092644 12.481344 3.138543 34 H 3.441188 5.353402 2.001063 8.161756 4.678470 35 H 5.075271 5.883974 3.315425 10.918080 6.020530 36 H 7.312417 8.950436 3.339673 7.700187 8.550480 37 H 7.507280 9.423785 4.067257 5.621164 8.739520 38 H 8.739323 10.821780 5.822280 3.478930 9.910379 39 H 7.118819 9.376376 4.866752 3.484937 8.245054 40 H 5.548981 7.730824 2.497088 5.636261 6.806291 41 H 3.979533 4.870714 4.937484 10.789144 4.540052 42 H 6.530792 5.772598 8.255028 14.950428 6.406840 43 H 6.101663 5.247175 7.413233 14.648392 6.134198 44 H 3.278208 3.907051 3.767494 10.646651 4.105194 45 H 2.596550 4.192450 2.685321 8.939492 3.798378 46 H 5.619708 7.053535 2.930192 9.537892 6.699499 47 H 6.658085 7.845085 3.443716 10.479565 7.723108 48 H 5.901777 6.797167 4.136755 11.234235 6.777468 11 12 13 14 15 11 C 0.000000 12 C 2.507492 0.000000 13 C 3.426941 1.547503 0.000000 14 C 4.698551 2.530397 1.561129 0.000000 15 C 5.861105 3.896547 2.548969 1.529006 0.000000 16 C 5.369034 2.891654 2.505608 1.499202 2.477743 17 C 7.061177 4.642931 4.775896 3.903956 4.685751 18 C 6.700543 4.260868 4.244026 3.657666 4.329552 19 C 10.726444 8.843501 8.896628 8.886680 9.195247 20 C 7.537188 5.240656 5.257458 4.914580 5.441770 21 C 8.495606 6.283386 6.501564 6.128396 6.734159 22 C 9.452811 7.360911 7.564885 7.319992 7.836866 23 C 9.557517 7.552625 7.597668 7.512105 7.872108 24 C 8.716494 6.711575 6.566862 6.564450 6.804937 25 C 7.673548 5.513269 5.313583 5.206451 5.503881 26 C 3.272108 2.526763 1.516911 2.515673 3.005901 27 C 3.979682 3.630198 2.524335 3.557450 3.574427 28 C 4.563799 4.767140 3.792832 4.698192 4.578841 29 C 4.595425 5.104092 4.332911 5.070867 5.084127 30 C 3.987306 4.385669 3.832032 4.403618 4.703267 31 C 3.276388 3.084967 2.547517 3.130451 3.707537 32 H 3.119893 4.447628 5.127865 6.640191 7.571824 33 H 1.077384 2.827669 3.677452 4.707319 5.882589 34 H 4.652850 2.617256 1.920181 2.505693 3.040650 35 H 4.650622 2.758515 2.158494 1.090113 2.155236 36 H 7.931850 5.585969 5.826698 4.937436 5.690535 37 H 8.646703 6.439017 6.792863 6.298265 7.021405 38 H 10.263880 8.222165 8.525283 8.251430 8.816787 39 H 9.039361 7.172835 6.907080 7.035375 7.137388 40 H 7.155893 5.029566 4.594393 4.575026 4.723030 41 H 4.471117 3.882941 2.718491 3.785194 3.665336 42 H 5.418767 6.151035 5.412202 6.114644 6.041177 43 H 4.457496 5.044655 4.676066 5.090824 5.453519 44 H 2.653065 1.086915 2.180419 2.667932 4.137287 45 H 3.279073 1.087603 2.157068 2.840149 4.205570 46 H 6.161891 4.167622 2.765957 2.155793 1.088097 47 H 6.755828 4.689157 3.499580 2.165697 1.088619 48 H 5.811349 4.236013 2.803073 2.164681 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.425409 0.000000 18 C 2.222774 1.367128 0.000000 19 C 7.717339 6.598691 5.686108 0.000000 20 C 3.586004 2.530526 1.466151 4.220047 0.000000 21 C 4.711680 3.019425 2.496237 3.709493 1.398137 22 C 5.962641 4.395018 3.763841 2.447143 2.416661 23 C 6.306149 5.195536 4.258303 1.427813 2.792236 24 C 5.521384 4.933843 3.752536 2.448201 2.416609 25 C 4.140995 3.756435 2.478202 3.711443 1.397559 26 C 3.835266 6.192553 5.728590 10.280594 6.745021 27 C 4.832324 7.195245 6.543431 10.566941 7.381753 28 C 6.074867 8.472252 7.887048 11.912206 8.757767 29 C 6.521071 8.908564 8.512574 12.927074 9.528911 30 C 5.824397 8.126205 7.909460 12.702177 9.051466 31 C 4.494980 6.773403 6.558165 11.442461 7.717279 32 H 7.039823 8.459047 7.685553 10.041058 7.979471 33 H 5.485205 7.208762 7.030509 11.452478 8.019824 34 H 2.503648 4.249300 3.238408 7.107532 3.831383 35 H 2.116673 4.255868 4.324773 9.777414 5.690272 36 H 3.480404 1.076056 2.205487 6.594696 2.930946 37 H 4.819553 2.726490 2.720138 4.572629 2.154179 38 H 6.849998 5.056392 4.635802 2.664716 3.396907 39 H 6.159561 5.870822 4.619178 2.667141 3.396641 40 H 3.755863 4.023295 2.673797 4.583905 2.142620 41 H 4.855594 7.116030 6.287208 9.838418 6.944579 42 H 7.578585 9.968317 9.584856 13.950862 10.597861 43 H 6.467109 8.670227 8.595817 13.570309 9.808509 44 H 3.050650 4.666847 4.602587 9.546736 5.747198 45 H 2.621848 3.920338 3.444846 7.860535 4.307030 46 H 2.745750 4.790412 4.148548 8.479554 5.022504 47 H 2.700175 4.528984 4.396957 9.376828 5.560219 48 H 3.427234 5.715115 5.378401 10.156582 6.479546 21 22 23 24 25 21 C 0.000000 22 C 1.381194 0.000000 23 C 2.404696 1.398172 0.000000 24 C 2.780673 2.419161 1.396987 0.000000 25 C 2.407824 2.781466 2.405197 1.382456 0.000000 26 C 8.010437 9.054308 9.017917 7.917488 6.705579 27 C 8.711332 9.629380 9.397467 8.181065 7.086255 28 C 10.088214 11.011384 10.762530 9.527845 8.452550 29 C 10.816225 11.836501 11.716787 10.542356 9.389634 30 C 10.267543 11.381435 11.422413 10.346402 9.112533 31 C 8.909741 10.042603 10.138068 9.111326 7.850439 32 H 8.859752 9.422975 9.178473 8.326504 7.691857 33 H 8.965821 10.018720 10.224584 9.407377 8.281636 34 H 5.161852 6.039016 5.864705 4.735537 3.559328 35 H 6.795792 8.059337 8.379485 7.516667 6.144860 36 H 2.916150 4.237658 5.263255 5.278199 4.283537 37 H 1.081002 2.127648 3.379902 3.861484 3.391662 38 H 2.141451 1.080256 2.149756 3.396617 3.861688 39 H 3.860971 3.396955 2.148863 1.080315 2.142152 40 H 3.384470 3.861224 3.385782 2.138434 1.079798 41 H 8.297451 9.103381 8.738239 7.465190 6.468029 42 H 11.891424 12.903191 12.758014 11.564116 10.430529 43 H 10.972629 12.136848 12.263518 11.238044 9.974274 44 H 6.687982 7.863542 8.214869 7.471963 6.225764 45 H 5.276126 6.330534 6.569930 5.821129 4.657009 46 H 6.378095 7.351719 7.219058 6.058811 4.838051 47 H 6.761590 7.902705 8.040234 7.066819 5.765411 48 H 7.788488 8.875648 8.857921 7.737293 6.466783 26 27 28 29 30 26 C 0.000000 27 C 1.390842 0.000000 28 C 2.398655 1.382612 0.000000 29 C 2.816027 2.424465 1.382412 0.000000 30 C 2.437074 2.783414 2.377692 1.387731 0.000000 31 C 1.389658 2.373258 2.711950 2.385199 1.380110 32 H 5.183491 5.182822 5.782352 6.348288 6.342697 33 H 3.340240 4.224862 4.646640 4.370502 3.508224 34 H 3.183017 3.590407 4.972396 5.854282 5.615973 35 H 2.705438 3.936473 4.874056 4.942964 4.030481 36 H 7.235959 8.264001 9.534043 9.935009 9.104286 37 H 8.304150 9.142866 10.501382 11.113233 10.441425 38 H 10.027461 10.649609 12.032210 12.824555 12.320931 39 H 8.147586 8.229609 9.529088 10.638424 10.582160 40 H 5.892502 6.152811 7.500162 8.492543 8.312006 41 H 2.140567 1.078112 2.142557 3.396468 3.861432 42 H 3.895370 3.394929 2.139103 1.079619 2.158967 43 H 3.399962 3.862728 3.372343 2.159775 1.079916 44 H 2.887012 4.182730 5.160535 5.220509 4.249730 45 H 3.444928 4.433607 5.670266 6.125476 5.453000 46 H 3.359193 3.616843 4.722807 5.487929 5.324364 47 H 3.998258 4.617606 5.529449 5.916085 5.449251 48 H 2.664537 3.043433 3.801000 4.218036 3.951754 31 32 33 34 35 31 C 0.000000 32 H 5.784923 0.000000 33 H 2.897889 4.150035 0.000000 34 H 4.418031 5.319484 5.200118 0.000000 35 H 2.795797 7.020207 4.412445 3.510863 0.000000 36 H 7.755263 9.303781 8.052671 5.284450 5.196720 37 H 9.066031 9.275557 9.017819 5.699264 6.814707 38 H 10.967946 10.217443 10.811807 7.063270 8.930245 39 H 9.418737 8.366748 9.793703 5.001712 8.048085 40 H 7.106889 7.203028 7.770233 2.753751 5.593367 41 H 3.357589 5.080156 4.917401 3.149791 4.415068 42 H 3.376613 7.039584 5.143387 6.903033 5.941013 43 H 2.128565 7.028475 3.755591 6.533559 4.520533 44 H 2.960269 5.149505 2.562769 3.526834 2.457738 45 H 4.132077 4.662043 3.720872 2.376762 3.251342 46 H 4.351169 7.430386 6.361102 2.581158 3.053565 47 H 4.501220 8.586116 6.690165 3.872756 2.513858 48 H 3.199967 7.619242 5.749626 3.675955 2.478453 36 37 38 39 40 36 H 0.000000 37 H 2.283556 0.000000 38 H 4.694996 2.453451 0.000000 39 H 6.291093 4.941749 4.287088 0.000000 40 H 4.752804 4.282704 4.941461 2.469768 0.000000 41 H 8.189366 8.841139 10.147737 7.409396 5.483269 42 H 10.990029 12.191737 13.895887 11.621836 9.514018 43 H 9.595149 11.060884 13.042047 11.528054 9.220035 44 H 5.530405 6.675693 8.659993 8.024439 5.823807 45 H 4.820565 5.442124 7.169043 6.361072 4.323314 46 H 5.807051 6.822097 8.376487 6.278613 3.953130 47 H 5.430829 6.960023 8.834574 7.472838 5.096745 48 H 6.718931 8.081148 9.867300 7.989601 5.618352 41 42 43 44 45 41 H 0.000000 42 H 4.275929 0.000000 43 H 4.940800 2.519933 0.000000 44 H 4.640669 6.229936 4.702391 0.000000 45 H 4.474392 7.182396 6.118840 1.768791 0.000000 46 H 3.382038 6.440507 6.187221 4.648652 4.319712 47 H 4.731612 6.820514 6.074857 4.775409 4.899777 48 H 3.324446 5.108107 4.707144 4.427837 4.770881 46 47 48 46 H 0.000000 47 H 1.770494 0.000000 48 H 1.767592 1.767883 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393426 0.0703518 0.0656439 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.7056582411 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.6658356905 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65150.chk" B after Tr= 0.000033 0.000014 -0.000019 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= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2240 260. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 2710 2658. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54787844 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 -0.000000246 0.000000479 -0.000000517 2 9 0.000000975 0.000001034 0.000000255 3 9 0.000001029 0.000000751 0.000000444 4 8 0.000000145 -0.000000008 0.000000079 5 7 0.000000625 -0.000000119 0.000000936 6 7 0.000000615 -0.000000512 0.000000731 7 7 0.000001526 -0.000000204 0.000001472 8 7 -0.000000422 -0.000000005 -0.000000564 9 7 -0.000002119 -0.000002255 -0.000000544 10 6 0.000000962 -0.000000329 0.000001123 11 6 0.000001185 -0.000000068 0.000000839 12 6 0.000000500 0.000000172 0.000000354 13 6 0.000000241 0.000000344 0.000000062 14 6 0.000000114 0.000000629 -0.000000317 15 6 -0.000000072 0.000000889 -0.000000541 16 6 -0.000000139 0.000000365 -0.000000410 17 6 -0.000000841 0.000000054 -0.000000615 18 6 -0.000000753 -0.000000189 -0.000000457 19 6 -0.000001855 -0.000001959 -0.000000513 20 6 -0.000001002 -0.000000714 -0.000000474 21 6 -0.000001287 -0.000000896 -0.000000569 22 6 -0.000001564 -0.000001353 -0.000000575 23 6 -0.000001534 -0.000001544 -0.000000463 24 6 -0.000001294 -0.000001258 -0.000000437 25 6 -0.000001124 -0.000000799 -0.000000536 26 6 0.000000650 0.000000648 0.000000255 27 6 0.000000700 0.000000550 0.000000279 28 6 0.000000971 0.000000865 0.000000399 29 6 0.000001303 0.000001174 0.000000466 30 6 0.000001299 0.000001245 0.000000429 31 6 0.000000994 0.000001019 0.000000282 32 1 0.000000926 -0.000000842 0.000001402 33 1 0.000001223 0.000000449 0.000000888 34 1 -0.000000134 -0.000000167 -0.000000023 35 1 0.000000317 0.000000896 -0.000000271 36 1 -0.000000841 -0.000000031 -0.000000784 37 1 -0.000001190 -0.000000817 -0.000000618 38 1 -0.000001704 -0.000001532 -0.000000610 39 1 -0.000001378 -0.000001392 -0.000000436 40 1 -0.000000893 -0.000000636 -0.000000448 41 1 0.000000476 0.000000281 0.000000240 42 1 0.000001537 0.000001383 0.000000563 43 1 0.000001525 0.000001516 0.000000461 44 1 0.000000581 0.000000390 0.000000335 45 1 0.000000232 -0.000000161 0.000000317 46 1 -0.000000227 0.000000559 -0.000000569 47 1 -0.000000210 0.000001040 -0.000000830 48 1 0.000000175 0.000001057 -0.000000490 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002255 RMS 0.000000861 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000209 RMS 0.000000048 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 32 DE= 8.41D-11 DEPred=-2.05D-11 R=-4.11D+00 Trust test=-4.11D+00 RLast= 1.32D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 0 1 1 -1 0 0 Eigenvalues --- 0.00154 0.00178 0.00333 0.00397 0.00696 Eigenvalues --- 0.00873 0.01123 0.01348 0.01694 0.01760 Eigenvalues --- 0.01837 0.01869 0.01932 0.02110 0.02123 Eigenvalues --- 0.02183 0.02192 0.02218 0.02229 0.02231 Eigenvalues --- 0.02249 0.02256 0.02264 0.02269 0.02282 Eigenvalues --- 0.02298 0.02310 0.02316 0.02332 0.02400 Eigenvalues --- 0.02500 0.02586 0.02653 0.03743 0.04563 Eigenvalues --- 0.04929 0.05007 0.05373 0.05513 0.05614 Eigenvalues --- 0.05709 0.05982 0.06449 0.06739 0.07332 Eigenvalues --- 0.07619 0.08151 0.08305 0.09521 0.12782 Eigenvalues --- 0.15510 0.15746 0.15890 0.15974 0.15999 Eigenvalues --- 0.15999 0.16000 0.16004 0.16006 0.16012 Eigenvalues --- 0.16034 0.16137 0.16291 0.16690 0.17070 Eigenvalues --- 0.18994 0.19725 0.20829 0.22045 0.22330 Eigenvalues --- 0.22711 0.22974 0.23407 0.23678 0.24091 Eigenvalues --- 0.24410 0.24622 0.24880 0.24996 0.25027 Eigenvalues --- 0.25248 0.25838 0.26038 0.26071 0.27206 Eigenvalues --- 0.29591 0.29808 0.30746 0.30971 0.32483 Eigenvalues --- 0.33661 0.34602 0.34709 0.34986 0.35052 Eigenvalues --- 0.35136 0.35156 0.35443 0.35849 0.35950 Eigenvalues --- 0.35990 0.36013 0.36019 0.36047 0.36188 Eigenvalues --- 0.36451 0.36497 0.36746 0.37231 0.38459 Eigenvalues --- 0.39303 0.40791 0.41566 0.42555 0.42915 Eigenvalues --- 0.43571 0.44343 0.46118 0.46517 0.47154 Eigenvalues --- 0.47185 0.47364 0.47716 0.47947 0.48432 Eigenvalues --- 0.48915 0.49921 0.50424 0.52648 0.52982 Eigenvalues --- 0.53166 0.53951 0.54636 0.56543 0.60634 Eigenvalues --- 0.65951 0.68771 1.29174 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-4.96460906D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.45306 0.54694 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002538 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27545 0.00000 -0.00000 0.00000 0.00000 3.27545 R2 3.23734 -0.00000 -0.00000 -0.00000 -0.00000 3.23734 R3 2.56532 -0.00000 -0.00000 -0.00000 -0.00000 2.56532 R4 2.53478 0.00000 -0.00000 0.00000 0.00000 2.53478 R5 2.65006 0.00000 -0.00000 0.00000 0.00000 2.65006 R6 1.83392 0.00000 0.00000 -0.00000 0.00000 1.83392 R7 2.54774 -0.00000 -0.00000 0.00000 -0.00000 2.54774 R8 2.54093 0.00000 0.00000 -0.00000 0.00000 2.54093 R9 2.72097 -0.00000 -0.00000 0.00000 -0.00000 2.72097 R10 2.49165 0.00000 0.00000 0.00000 0.00000 2.49165 R11 2.56303 -0.00000 -0.00000 -0.00000 -0.00000 2.56303 R12 2.48691 0.00000 0.00000 0.00000 0.00000 2.48691 R13 2.45779 -0.00000 -0.00000 -0.00000 -0.00000 2.45779 R14 2.60049 0.00000 0.00000 -0.00000 0.00000 2.60049 R15 2.18994 -0.00000 0.00000 -0.00000 0.00000 2.18994 R16 2.03545 -0.00000 -0.00000 0.00000 -0.00000 2.03545 R17 2.03596 0.00000 0.00000 0.00000 0.00000 2.03596 R18 2.92436 -0.00000 0.00000 -0.00000 0.00000 2.92436 R19 2.05397 0.00000 -0.00000 0.00000 0.00000 2.05397 R20 2.05527 0.00000 -0.00000 -0.00000 -0.00000 2.05527 R21 2.95011 -0.00000 -0.00000 -0.00000 -0.00000 2.95011 R22 2.86655 -0.00000 0.00000 -0.00000 -0.00000 2.86655 R23 2.88940 -0.00000 0.00000 -0.00000 0.00000 2.88940 R24 2.83308 0.00000 0.00000 0.00000 0.00000 2.83308 R25 2.06002 -0.00000 -0.00000 0.00000 0.00000 2.06002 R26 2.05621 0.00000 0.00000 -0.00000 0.00000 2.05621 R27 2.05719 -0.00000 -0.00000 0.00000 0.00000 2.05719 R28 2.05700 0.00000 -0.00000 0.00000 -0.00000 2.05700 R29 2.58350 0.00000 0.00000 0.00000 0.00000 2.58350 R30 2.03345 -0.00000 -0.00000 0.00000 -0.00000 2.03345 R31 2.77062 0.00000 0.00000 0.00000 0.00000 2.77062 R32 2.69818 0.00000 -0.00000 -0.00000 -0.00000 2.69817 R33 2.64210 0.00000 0.00000 -0.00000 0.00000 2.64210 R34 2.64100 0.00000 0.00000 -0.00000 0.00000 2.64100 R35 2.61008 0.00000 -0.00000 -0.00000 -0.00000 2.61008 R36 2.04280 -0.00000 -0.00000 0.00000 -0.00000 2.04280 R37 2.64216 0.00000 0.00000 -0.00000 0.00000 2.64216 R38 2.04139 0.00000 -0.00000 0.00000 -0.00000 2.04139 R39 2.63992 0.00000 -0.00000 -0.00000 -0.00000 2.63992 R40 2.61246 0.00000 0.00000 -0.00000 0.00000 2.61246 R41 2.04150 0.00000 -0.00000 0.00000 -0.00000 2.04150 R42 2.04052 0.00000 -0.00000 -0.00000 -0.00000 2.04052 R43 2.62831 0.00000 0.00000 -0.00000 0.00000 2.62831 R44 2.62607 -0.00000 -0.00000 0.00000 -0.00000 2.62607 R45 2.61276 0.00000 -0.00000 0.00000 -0.00000 2.61276 R46 2.03734 0.00000 0.00000 -0.00000 0.00000 2.03734 R47 2.61238 -0.00000 0.00000 -0.00000 0.00000 2.61238 R48 2.62243 -0.00000 -0.00000 0.00000 -0.00000 2.62243 R49 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 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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 0.000025 0.000004 NO Predicted change in Energy=-2.284270D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901149 8.086285 6.690734 2 9 0 -1.728370 11.014381 3.034127 3 9 0 2.309234 9.219943 -0.088455 4 8 0 1.183024 8.321561 4.465791 5 7 0 1.082102 11.276534 4.991513 6 7 0 2.353299 11.065668 5.388075 7 7 0 2.189113 12.999838 4.228911 8 7 0 -0.473191 7.322538 6.508629 9 7 0 3.562759 4.012994 12.045125 10 6 0 2.973046 12.125790 4.907903 11 6 0 1.006467 12.426896 4.299480 12 6 0 0.044186 10.308589 5.234526 13 6 0 0.064049 9.132852 4.228538 14 6 0 -1.251568 8.307418 4.386443 15 6 0 -1.243535 7.077580 3.477986 16 6 0 -1.419508 7.883122 5.814510 17 6 0 -2.169788 7.365899 8.062214 18 6 0 -0.873569 7.026030 7.791394 19 6 0 2.812862 4.525973 11.325765 20 6 0 0.072006 6.389152 8.713280 21 6 0 -0.186728 6.321753 10.085614 22 6 0 0.705725 5.710487 10.944438 23 6 0 1.886740 5.156824 10.440906 24 6 0 2.159059 5.225007 9.072416 25 6 0 1.257279 5.835933 8.221094 26 6 0 0.181200 9.636755 2.802572 27 6 0 1.215630 9.197573 1.983111 28 6 0 1.303583 9.659258 0.682832 29 6 0 0.394440 10.553035 0.148336 30 6 0 -0.638785 11.002662 0.958323 31 6 0 -0.723227 10.538855 2.255419 32 1 0 4.028620 12.277118 5.059668 33 1 0 0.081383 12.794390 3.887261 34 1 0 1.035048 7.887700 5.321172 35 1 0 -2.084295 8.956773 4.115794 36 1 0 -2.728245 7.215778 8.969675 37 1 0 -1.085720 6.764849 10.490641 38 1 0 0.501052 5.664425 12.004127 39 1 0 3.072601 4.797671 8.685242 40 1 0 1.460724 5.884190 7.161734 41 1 0 1.945488 8.504567 2.369603 42 1 0 0.500681 10.889584 -0.871970 43 1 0 -1.373829 11.707987 0.599932 44 1 0 -0.910521 10.826675 5.195702 45 1 0 0.187953 9.910935 6.236565 46 1 0 -0.383980 6.452762 3.711917 47 1 0 -2.151514 6.493594 3.618077 48 1 0 -1.181188 7.376829 2.433268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829072 0.000000 3 F 8.625004 5.410432 0.000000 4 O 4.656844 4.216297 4.776672 0.000000 5 N 5.378786 3.434944 5.616182 3.003071 0.000000 6 N 6.179228 4.712083 5.779362 3.122542 1.348208 7 N 7.490951 4.551508 5.739485 4.791096 2.185591 8 N 2.551755 5.222772 7.406993 2.813233 4.511615 9 N 9.329700 12.578297 13.263009 9.037322 10.424304 10 C 7.348623 5.181659 5.817920 4.227505 2.074583 11 C 6.310979 3.328010 5.588893 4.112494 1.344604 12 C 3.966633 2.912362 5.886402 2.415820 1.439876 13 C 3.993759 2.859989 4.866710 1.402351 2.492777 14 C 2.842495 3.063291 5.791091 2.435926 3.824628 15 C 3.753255 3.991300 5.470958 2.900248 5.032948 16 C 1.733293 4.198894 7.108840 2.963857 4.295420 17 C 1.713126 6.227995 9.483276 5.008882 5.941133 18 C 2.539030 6.266516 8.776988 4.119176 5.452593 19 C 8.173692 11.466188 12.351980 8.007627 9.417449 20 C 3.976255 7.542339 9.512576 4.796846 6.225621 21 C 4.691147 8.609349 10.869270 6.120283 7.218702 22 C 6.062009 9.830011 11.688124 7.001313 8.158422 23 C 6.750512 10.111398 11.294020 6.797998 8.233722 24 C 6.282119 9.224418 9.995180 5.635803 7.377980 25 C 4.969770 7.914231 9.033645 4.504016 6.329378 26 C 5.198330 2.365994 3.613904 2.345140 2.879576 27 C 6.351736 3.615600 2.342618 2.632899 3.659288 28 C 7.499927 4.069114 1.341349 4.014318 4.607533 29 C 7.729731 3.612056 2.345132 4.923592 4.944966 30 C 6.817924 2.344418 3.600646 4.775942 4.393527 31 C 5.516382 1.357507 4.053282 3.665505 3.359999 32 H 8.261063 6.232196 6.229429 4.908822 3.112520 33 H 6.238687 2.677962 5.791918 4.642683 2.127133 34 H 4.172384 4.758486 5.715110 0.970468 3.405156 35 H 2.838189 2.351688 6.086712 3.346844 4.021722 36 H 2.445659 7.117575 10.556638 6.066775 6.843557 37 H 4.413759 8.606458 11.378509 6.623395 7.436072 38 H 6.758144 10.679571 12.733490 8.021967 9.000564 39 H 7.104839 9.676358 9.854795 5.813094 7.718898 40 H 4.908869 7.316168 8.025737 3.644997 5.824997 41 H 6.506691 4.498666 2.585754 2.238046 3.911988 42 H 8.753595 4.499093 2.583111 5.962552 5.904931 43 H 7.248952 2.555797 4.497688 5.740231 5.050122 44 H 3.702358 2.318732 6.393022 3.345339 2.052953 45 H 3.616375 3.891722 6.706951 2.579131 2.052930 46 H 4.228226 4.803660 5.417889 2.552693 5.201494 47 H 3.541164 4.577943 6.408559 3.896053 5.934569 48 H 4.646248 3.727228 4.683930 3.257786 5.184091 6 7 8 9 10 6 N 0.000000 7 N 2.260892 0.000000 8 N 4.822417 6.672085 0.000000 9 N 9.773398 11.989306 7.608860 0.000000 10 C 1.318526 1.356297 6.124549 10.821513 0.000000 11 C 2.202711 1.316014 5.755363 11.718506 2.080451 12 C 2.434902 3.585358 3.287479 9.919633 3.462243 13 C 3.212626 4.412423 2.960520 9.977622 4.228650 14 C 4.648255 5.820817 2.465671 10.013752 5.718326 15 C 5.700043 6.886225 3.136595 10.290190 6.731169 16 C 4.954243 6.458874 1.300605 8.866873 6.173873 17 C 6.426322 8.089221 2.300858 7.743878 7.684724 18 C 5.701516 7.599847 1.376120 6.844970 7.008460 19 C 8.845053 11.070717 6.467126 1.158867 9.948458 20 C 6.175037 8.263950 2.455389 5.378910 7.470337 21 C 7.143062 9.194695 3.725380 4.819616 8.395220 22 C 7.890857 10.021645 4.864664 3.500805 9.095966 23 C 7.788659 10.009654 5.071725 2.586678 8.964411 24 C 6.908358 9.160154 4.231002 3.503762 8.101021 25 C 6.047923 8.253930 2.852553 4.823023 7.313233 26 C 3.666691 4.168511 4.417995 11.335184 4.292099 27 C 4.046955 4.522003 5.181523 11.559973 4.496374 28 C 5.021872 4.951597 6.523580 12.887431 5.169343 29 C 5.617364 5.085153 7.186252 13.940730 5.637042 30 C 5.345955 4.762611 6.661579 13.763197 5.468631 31 C 4.422225 4.293347 5.338259 12.521776 4.818347 32 H 2.093362 2.143891 6.849354 10.830945 1.077111 33 H 3.225294 2.145101 6.092642 12.481331 3.138543 34 H 3.441183 5.353396 2.001062 8.161753 4.678465 35 H 5.075271 5.883977 3.315425 10.918079 6.020532 36 H 7.312428 8.950453 3.339673 7.700191 8.550493 37 H 7.507334 9.423846 4.067263 5.621163 8.739578 38 H 8.739358 10.821821 5.822283 3.478930 9.910418 39 H 7.118742 9.376299 4.866748 3.484937 8.244969 40 H 5.548898 7.730747 2.497081 5.636261 6.806206 41 H 3.979538 4.870712 4.937483 10.789139 4.540055 42 H 6.530800 5.772604 8.255027 14.950423 6.406850 43 H 6.101670 5.247183 7.413233 14.648388 6.134208 44 H 3.278207 3.907052 3.767494 10.646646 4.105195 45 H 2.596548 4.192450 2.685318 8.939484 3.798377 46 H 5.619706 7.053531 2.930199 9.537902 6.699496 47 H 6.658084 7.845085 3.443719 10.479572 7.723108 48 H 5.901780 6.797168 4.136759 11.234243 6.777471 11 12 13 14 15 11 C 0.000000 12 C 2.507492 0.000000 13 C 3.426939 1.547503 0.000000 14 C 4.698551 2.530397 1.561129 0.000000 15 C 5.861104 3.896547 2.548969 1.529006 0.000000 16 C 5.369037 2.891656 2.505609 1.499202 2.477743 17 C 7.061193 4.642943 4.775900 3.903956 4.685746 18 C 6.700548 4.260873 4.244028 3.657667 4.329552 19 C 10.726430 8.843495 8.896625 8.886681 9.195253 20 C 7.537188 5.240658 5.257458 4.914581 5.441772 21 C 8.495636 6.283410 6.501578 6.128401 6.734157 22 C 9.452833 7.360928 7.564895 7.319996 7.836865 23 C 9.557507 7.552621 7.597665 7.512106 7.872114 24 C 8.716454 6.711549 6.566846 6.564447 6.804948 25 C 7.673510 5.513242 5.313566 5.206448 5.503893 26 C 3.272107 2.526763 1.516911 2.515673 3.005899 27 C 3.979679 3.630198 2.524335 3.557449 3.574424 28 C 4.563797 4.767141 3.792832 4.698192 4.578837 29 C 4.595424 5.104092 4.332911 5.070867 5.084124 30 C 3.987308 4.385670 3.832032 4.403618 4.703264 31 C 3.276389 3.084968 2.547518 3.130451 3.707535 32 H 3.119893 4.447628 5.127866 6.640191 7.571824 33 H 1.077384 2.827669 3.677449 4.707320 5.882587 34 H 4.652845 2.617255 1.920180 2.505693 3.040653 35 H 4.650624 2.758514 2.158494 1.090113 2.155236 36 H 7.931869 5.585982 5.826703 4.937435 5.690529 37 H 8.646762 6.439063 6.792889 6.298274 7.021398 38 H 10.263919 8.222194 8.525300 8.251435 8.816783 39 H 9.039297 7.172793 6.907054 7.035370 7.137403 40 H 7.155826 5.029514 4.594360 4.575019 4.723049 41 H 4.471113 3.882941 2.718491 3.785193 3.665334 42 H 5.418767 6.151035 5.412202 6.114643 6.041173 43 H 4.457499 5.044655 4.676066 5.090824 5.453516 44 H 2.653067 1.086915 2.180420 2.667933 4.137289 45 H 3.279073 1.087603 2.157068 2.840148 4.205570 46 H 6.161887 4.167622 2.765955 2.155793 1.088097 47 H 6.755829 4.689157 3.499580 2.165697 1.088619 48 H 5.811347 4.236013 2.803074 2.164681 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.425409 0.000000 18 C 2.222775 1.367128 0.000000 19 C 7.717340 6.598693 5.686108 0.000000 20 C 3.586004 2.530526 1.466151 4.220048 0.000000 21 C 4.711682 3.019424 2.496238 3.709493 1.398137 22 C 5.962643 4.395018 3.763842 2.447143 2.416661 23 C 6.306149 5.195538 4.258303 1.427813 2.792236 24 C 5.521382 4.933847 3.752536 2.448201 2.416609 25 C 4.140993 3.756439 2.478202 3.711443 1.397559 26 C 3.835266 6.192557 5.728592 10.280591 6.745022 27 C 4.832324 7.195246 6.543432 10.566937 7.381753 28 C 6.074867 8.472253 7.887048 11.912202 8.757766 29 C 6.521071 8.908566 8.512575 12.927070 9.528911 30 C 5.824398 8.126209 7.909462 12.702173 9.051467 31 C 4.494982 6.773408 6.558168 11.442458 7.717280 32 H 7.039822 8.459055 7.685551 10.041029 7.979462 33 H 5.485209 7.208780 7.030516 11.452468 8.019827 34 H 2.503648 4.249302 3.238409 7.107529 3.831383 35 H 2.116673 4.255869 4.324773 9.777413 5.690272 36 H 3.480403 1.076056 2.205488 6.594700 2.930948 37 H 4.819559 2.726486 2.720139 4.572628 2.154179 38 H 6.850001 5.056390 4.635802 2.664716 3.396908 39 H 6.159558 5.870827 4.619178 2.667142 3.396641 40 H 3.755859 4.023300 2.673797 4.583905 2.142620 41 H 4.855593 7.116030 6.287207 9.838414 6.944578 42 H 7.578585 9.968319 9.584857 13.950858 10.597861 43 H 6.467110 8.670233 8.595820 13.570306 9.808510 44 H 3.050655 4.666863 4.602595 9.546732 5.747202 45 H 2.621849 3.920350 3.444851 7.860528 4.307031 46 H 2.745751 4.790409 4.148551 8.479563 5.022510 47 H 2.700173 4.528973 4.396955 9.376833 5.560220 48 H 3.427233 5.715110 5.378402 10.156590 6.479549 21 22 23 24 25 21 C 0.000000 22 C 1.381194 0.000000 23 C 2.404696 1.398172 0.000000 24 C 2.780672 2.419160 1.396986 0.000000 25 C 2.407824 2.781465 2.405197 1.382456 0.000000 26 C 8.010450 9.054318 9.017915 7.917473 6.705563 27 C 8.711343 9.629389 9.397464 8.181050 7.086239 28 C 10.088225 11.011393 10.762527 9.527829 8.452535 29 C 10.816238 11.836510 11.716784 10.542341 9.389620 30 C 10.267556 11.381446 11.422411 10.346387 9.112518 31 C 8.909756 10.042614 10.138066 9.111311 7.850424 32 H 8.859778 9.422992 9.178450 8.326444 7.691801 33 H 8.965852 10.018744 10.224578 9.407344 8.281604 34 H 5.161864 6.039026 5.864703 4.735521 3.559309 35 H 6.795796 8.059340 8.379485 7.516663 6.144856 36 H 2.916146 4.237657 5.263260 5.278206 4.283544 37 H 1.081002 2.127647 3.379901 3.861484 3.391662 38 H 2.141451 1.080256 2.149756 3.396617 3.861688 39 H 3.860971 3.396955 2.148863 1.080315 2.142152 40 H 3.384470 3.861223 3.385782 2.138434 1.079798 41 H 8.297461 9.103389 8.738236 7.465174 6.468013 42 H 11.891436 12.903200 12.758011 11.564102 10.430515 43 H 10.972643 12.136859 12.263516 11.238030 9.974260 44 H 6.688007 7.863561 8.214867 7.471942 6.225742 45 H 5.276153 6.330554 6.569926 5.821101 4.656979 46 H 6.378095 7.351720 7.219066 6.058826 4.838067 47 H 6.761579 7.902698 8.040239 7.066835 5.765428 48 H 7.788488 8.875649 8.857927 7.737304 6.466793 26 27 28 29 30 26 C 0.000000 27 C 1.390843 0.000000 28 C 2.398656 1.382612 0.000000 29 C 2.816027 2.424465 1.382412 0.000000 30 C 2.437074 2.783414 2.377692 1.387731 0.000000 31 C 1.389658 2.373258 2.711950 2.385199 1.380110 32 H 5.183497 5.182829 5.782362 6.348299 6.342708 33 H 3.340235 4.224855 4.646632 4.370496 3.508221 34 H 3.183017 3.590407 4.972396 5.854282 5.615973 35 H 2.705438 3.936473 4.874057 4.942965 4.030482 36 H 7.235963 8.264002 9.534044 9.935012 9.104290 37 H 8.304175 9.142889 10.501404 11.113257 10.441451 38 H 10.027478 10.649625 12.032226 12.824572 12.320949 39 H 8.147560 8.229583 9.529062 10.638398 10.582135 40 H 5.892471 6.152780 7.500133 8.492515 8.311979 41 H 2.140567 1.078112 2.142557 3.396468 3.861432 42 H 3.895370 3.394929 2.139103 1.079619 2.158967 43 H 3.399962 3.862727 3.372343 2.159775 1.079916 44 H 2.887011 4.182730 5.160534 5.220507 4.249728 45 H 3.444928 4.433608 5.670267 6.125476 5.453000 46 H 3.359189 3.616836 4.722800 5.487922 5.324359 47 H 3.998257 4.617604 5.529447 5.916083 5.449251 48 H 2.664536 3.043432 3.800999 4.218033 3.951750 31 32 33 34 35 31 C 0.000000 32 H 5.784930 0.000000 33 H 2.897886 4.150035 0.000000 34 H 4.418031 5.319478 5.200114 0.000000 35 H 2.795798 7.020208 4.412448 3.510863 0.000000 36 H 7.755268 9.303792 8.052693 5.284452 5.196720 37 H 9.066058 9.275616 9.017878 5.699286 6.814716 38 H 10.967964 10.217482 10.811847 7.063285 8.930250 39 H 9.418711 8.366653 9.793647 5.001686 8.048078 40 H 7.106861 7.202936 7.770175 2.753710 5.593360 41 H 3.357589 5.080160 4.917393 3.149791 4.415068 42 H 3.376613 7.039598 5.143382 6.903032 5.941014 43 H 2.128565 7.028486 3.755589 6.533559 4.520534 44 H 2.960267 5.149505 2.562771 3.526834 2.457739 45 H 4.132077 4.662041 3.720874 2.376762 3.251340 46 H 4.351165 7.430383 6.361097 2.581161 3.053565 47 H 4.501219 8.586116 6.690166 3.872756 2.513859 48 H 3.199964 7.619246 5.749622 3.675960 2.478451 36 37 38 39 40 36 H 0.000000 37 H 2.283542 0.000000 38 H 4.694992 2.453449 0.000000 39 H 6.291102 4.941749 4.287088 0.000000 40 H 4.752814 4.282704 4.941461 2.469767 0.000000 41 H 8.189366 8.841160 10.147751 7.409370 5.483237 42 H 10.990031 12.191761 13.895904 11.621810 9.513992 43 H 9.595155 11.060911 13.042066 11.528029 9.220008 44 H 5.530423 6.675740 8.660024 8.024403 5.823765 45 H 4.820578 5.442174 7.169075 6.361028 4.323257 46 H 5.807047 6.822092 8.376485 6.278634 3.953156 47 H 5.430817 6.960002 8.834560 7.472863 5.096777 48 H 6.718925 8.081145 9.867299 7.989615 5.618368 41 42 43 44 45 41 H 0.000000 42 H 4.275929 0.000000 43 H 4.940800 2.519933 0.000000 44 H 4.640669 6.229934 4.702390 0.000000 45 H 4.474394 7.182397 6.118840 1.768791 0.000000 46 H 3.382031 6.440499 6.187216 4.648653 4.319713 47 H 4.731609 6.820512 6.074857 4.775411 4.899776 48 H 3.324447 5.108104 4.707140 4.427837 4.770882 46 47 48 46 H 0.000000 47 H 1.770494 0.000000 48 H 1.767593 1.767883 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393423 0.0703519 0.0656439 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.7055808938 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.6657583457 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65150.chk" B after Tr= -0.000019 -0.000007 0.000011 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 3100 1551. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3101 1487. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54787844 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 -0.000000278 0.000000523 -0.000000593 2 9 0.000000989 0.000001049 0.000000251 3 9 0.000001020 0.000000760 0.000000445 4 8 0.000000128 -0.000000032 0.000000073 5 7 0.000000666 0.000000090 0.000000665 6 7 0.000000786 -0.000000569 0.000000961 7 7 0.000001119 -0.000000206 0.000001288 8 7 -0.000000447 -0.000000054 -0.000000340 9 7 -0.000002088 -0.000002302 -0.000000509 10 6 0.000000985 -0.000000544 0.000001190 11 6 0.000001156 0.000000124 0.000000939 12 6 0.000000428 0.000000032 0.000000344 13 6 0.000000305 0.000000399 0.000000105 14 6 0.000000157 0.000000647 -0.000000291 15 6 -0.000000078 0.000000837 -0.000000554 16 6 -0.000000275 0.000000371 -0.000000454 17 6 -0.000000613 0.000000026 -0.000000667 18 6 -0.000000738 -0.000000253 -0.000000422 19 6 -0.000001878 -0.000001925 -0.000000534 20 6 -0.000001040 -0.000000641 -0.000000582 21 6 -0.000001224 -0.000000912 -0.000000592 22 6 -0.000001522 -0.000001316 -0.000000582 23 6 -0.000001603 -0.000001494 -0.000000549 24 6 -0.000001399 -0.000001251 -0.000000503 25 6 -0.000001064 -0.000000878 -0.000000413 26 6 0.000000707 0.000000626 0.000000209 27 6 0.000000701 0.000000551 0.000000292 28 6 0.000000958 0.000000860 0.000000413 29 6 0.000001333 0.000001171 0.000000456 30 6 0.000001295 0.000001247 0.000000424 31 6 0.000000950 0.000001009 0.000000290 32 1 0.000001013 -0.000000823 0.000001412 33 1 0.000001365 0.000000407 0.000000957 34 1 -0.000000136 -0.000000130 -0.000000037 35 1 0.000000302 0.000000903 -0.000000264 36 1 -0.000000851 -0.000000039 -0.000000749 37 1 -0.000001197 -0.000000767 -0.000000601 38 1 -0.000001690 -0.000001506 -0.000000616 39 1 -0.000001417 -0.000001412 -0.000000422 40 1 -0.000000910 -0.000000673 -0.000000435 41 1 0.000000457 0.000000308 0.000000242 42 1 0.000001540 0.000001384 0.000000564 43 1 0.000001517 0.000001517 0.000000464 44 1 0.000000617 0.000000373 0.000000319 45 1 0.000000232 -0.000000140 0.000000307 46 1 -0.000000241 0.000000568 -0.000000575 47 1 -0.000000224 0.000001035 -0.000000832 48 1 0.000000186 0.000001051 -0.000000494 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002302 RMS 0.000000860 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 0.000000025 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 33 DE= -5.05D-11 DEPred=-2.28D-11 R= 2.21D+00 Trust test= 2.21D+00 RLast= 7.26D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 0 1 1 -1 0 0 Eigenvalues --- 0.00162 0.00221 0.00309 0.00400 0.00692 Eigenvalues --- 0.00868 0.01123 0.01350 0.01694 0.01754 Eigenvalues --- 0.01833 0.01867 0.01932 0.02110 0.02123 Eigenvalues --- 0.02183 0.02192 0.02219 0.02229 0.02232 Eigenvalues --- 0.02248 0.02256 0.02265 0.02269 0.02282 Eigenvalues --- 0.02298 0.02310 0.02316 0.02332 0.02400 Eigenvalues --- 0.02500 0.02589 0.02655 0.03738 0.04563 Eigenvalues --- 0.04862 0.05002 0.05368 0.05500 0.05613 Eigenvalues --- 0.05709 0.05991 0.06428 0.06728 0.07250 Eigenvalues --- 0.07536 0.08137 0.08268 0.09517 0.12780 Eigenvalues --- 0.15477 0.15736 0.15891 0.15973 0.15998 Eigenvalues --- 0.15999 0.16000 0.16004 0.16006 0.16011 Eigenvalues --- 0.16034 0.16106 0.16279 0.16682 0.17064 Eigenvalues --- 0.18990 0.19730 0.20827 0.22045 0.22307 Eigenvalues --- 0.22734 0.22976 0.23370 0.23673 0.24056 Eigenvalues --- 0.24412 0.24622 0.24863 0.24996 0.25024 Eigenvalues --- 0.25255 0.25791 0.26001 0.26046 0.27191 Eigenvalues --- 0.29552 0.29762 0.30728 0.30944 0.32497 Eigenvalues --- 0.33668 0.34593 0.34732 0.34985 0.35050 Eigenvalues --- 0.35136 0.35168 0.35445 0.35849 0.35950 Eigenvalues --- 0.35990 0.36014 0.36019 0.36044 0.36188 Eigenvalues --- 0.36455 0.36495 0.36755 0.37232 0.38431 Eigenvalues --- 0.39259 0.40795 0.41550 0.42581 0.42912 Eigenvalues --- 0.43534 0.44291 0.46118 0.46499 0.47144 Eigenvalues --- 0.47161 0.47372 0.47724 0.47953 0.48421 Eigenvalues --- 0.48902 0.49853 0.50436 0.52565 0.52977 Eigenvalues --- 0.53187 0.53998 0.54611 0.56511 0.60627 Eigenvalues --- 0.65809 0.68537 1.29099 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-1.01581904D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.62374235D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002663 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27545 -0.00000 0.00000 -0.00000 -0.00000 3.27545 R2 3.23734 0.00000 0.00000 0.00000 0.00000 3.23734 R3 2.56532 -0.00000 0.00000 0.00000 0.00000 2.56532 R4 2.53478 0.00000 0.00000 0.00000 0.00000 2.53478 R5 2.65006 0.00000 0.00000 -0.00000 -0.00000 2.65006 R6 1.83392 -0.00000 0.00000 -0.00000 -0.00000 1.83392 R7 2.54774 0.00000 0.00000 0.00000 0.00000 2.54775 R8 2.54093 -0.00000 0.00000 -0.00000 -0.00000 2.54093 R9 2.72097 0.00000 0.00000 0.00000 0.00000 2.72097 R10 2.49165 0.00000 0.00000 0.00000 0.00000 2.49165 R11 2.56303 0.00000 0.00000 0.00000 0.00000 2.56303 R12 2.48691 -0.00000 0.00000 -0.00000 -0.00000 2.48691 R13 2.45779 0.00000 0.00000 0.00000 0.00000 2.45779 R14 2.60049 -0.00000 0.00000 -0.00000 -0.00000 2.60049 R15 2.18994 0.00000 0.00000 0.00000 0.00000 2.18994 R16 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R17 2.03596 -0.00000 0.00000 -0.00000 -0.00000 2.03596 R18 2.92436 -0.00000 0.00000 -0.00000 -0.00000 2.92436 R19 2.05397 -0.00000 0.00000 0.00000 0.00000 2.05397 R20 2.05527 0.00000 0.00000 0.00000 0.00000 2.05527 R21 2.95011 -0.00000 0.00000 0.00000 0.00000 2.95011 R22 2.86655 -0.00000 0.00000 -0.00000 -0.00000 2.86655 R23 2.88940 0.00000 0.00000 -0.00000 -0.00000 2.88940 R24 2.83308 0.00000 0.00000 -0.00000 -0.00000 2.83308 R25 2.06002 0.00000 0.00000 -0.00000 -0.00000 2.06002 R26 2.05621 0.00000 0.00000 -0.00000 -0.00000 2.05621 R27 2.05719 -0.00000 0.00000 -0.00000 -0.00000 2.05719 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58350 -0.00000 0.00000 -0.00000 -0.00000 2.58350 R30 2.03345 0.00000 0.00000 0.00000 0.00000 2.03345 R31 2.77062 -0.00000 0.00000 -0.00000 -0.00000 2.77062 R32 2.69817 0.00000 0.00000 0.00000 0.00000 2.69818 R33 2.64210 -0.00000 0.00000 -0.00000 -0.00000 2.64210 R34 2.64100 -0.00000 0.00000 -0.00000 -0.00000 2.64100 R35 2.61008 -0.00000 0.00000 0.00000 0.00000 2.61008 R36 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 R37 2.64216 -0.00000 0.00000 -0.00000 -0.00000 2.64216 R38 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R39 2.63992 -0.00000 0.00000 0.00000 0.00000 2.63992 R40 2.61246 -0.00000 0.00000 -0.00000 -0.00000 2.61246 R41 2.04150 -0.00000 0.00000 0.00000 0.00000 2.04150 R42 2.04052 0.00000 0.00000 0.00000 0.00000 2.04052 R43 2.62831 -0.00000 0.00000 -0.00000 -0.00000 2.62831 R44 2.62607 0.00000 0.00000 0.00000 0.00000 2.62607 R45 2.61276 0.00000 0.00000 0.00000 0.00000 2.61276 R46 2.03734 -0.00000 0.00000 -0.00000 -0.00000 2.03734 R47 2.61238 -0.00000 0.00000 -0.00000 -0.00000 2.61238 R48 2.62243 0.00000 0.00000 0.00000 0.00000 2.62243 R49 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60803 -0.00000 0.00000 -0.00000 -0.00000 2.60803 R51 2.04075 0.00000 0.00000 0.00000 0.00000 2.04075 A1 1.56128 0.00000 0.00000 0.00000 0.00000 1.56128 A2 1.86094 -0.00000 0.00000 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D121 3.11986 -0.00000 0.00000 -0.00000 -0.00000 3.11986 D122 0.00151 -0.00000 0.00000 -0.00000 -0.00000 0.00151 D123 -0.01739 -0.00000 0.00000 -0.00000 -0.00000 -0.01739 D124 -3.13574 0.00000 0.00000 0.00000 0.00000 -3.13574 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000167 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-6.649841D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901141 8.086295 6.690735 2 9 0 -1.728374 11.014372 3.034125 3 9 0 2.309247 9.219958 -0.088450 4 8 0 1.183030 8.321564 4.465793 5 7 0 1.082091 11.276540 4.991514 6 7 0 2.353290 11.065681 5.388071 7 7 0 2.189087 12.999854 4.228913 8 7 0 -0.473188 7.322530 6.508625 9 7 0 3.562746 4.012973 12.045124 10 6 0 2.973029 12.125809 4.907900 11 6 0 1.006445 12.426904 4.299485 12 6 0 0.044181 10.308587 5.234527 13 6 0 0.064052 9.132851 4.228537 14 6 0 -1.251562 8.307411 4.386440 15 6 0 -1.243520 7.077572 3.477985 16 6 0 -1.419504 7.883117 5.814507 17 6 0 -2.169781 7.365910 8.062216 18 6 0 -0.873564 7.026032 7.791393 19 6 0 2.812853 4.525957 11.325764 20 6 0 0.072008 6.389150 8.713279 21 6 0 -0.186706 6.321793 10.085619 22 6 0 0.705744 5.710523 10.944443 23 6 0 1.886735 5.156813 10.440905 24 6 0 2.159033 5.224955 9.072409 25 6 0 1.257258 5.835886 8.221087 26 6 0 0.181204 9.636756 2.802573 27 6 0 1.215638 9.197580 1.983114 28 6 0 1.303592 9.659267 0.682836 29 6 0 0.394446 10.553041 0.148339 30 6 0 -0.638783 11.002661 0.958324 31 6 0 -0.723226 10.538852 2.255418 32 1 0 4.028602 12.277143 5.059662 33 1 0 0.081357 12.794393 3.887271 34 1 0 1.035054 7.887701 5.321172 35 1 0 -2.084291 8.956762 4.115787 36 1 0 -2.728236 7.215793 8.969679 37 1 0 -1.085676 6.764928 10.490649 38 1 0 0.501088 5.664493 12.004137 39 1 0 3.072557 4.797582 8.685230 40 1 0 1.460685 5.884112 7.161722 41 1 0 1.945499 8.504578 2.369606 42 1 0 0.500688 10.889592 -0.871966 43 1 0 -1.373830 11.707983 0.599931 44 1 0 -0.910529 10.826666 5.195703 45 1 0 0.187952 9.910933 6.236566 46 1 0 -0.383966 6.452756 3.711922 47 1 0 -2.151499 6.493585 3.618071 48 1 0 -1.181167 7.376819 2.433266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829060 0.000000 3 F 8.625004 5.410432 0.000000 4 O 4.656842 4.216297 4.776673 0.000000 5 N 5.378769 3.434940 5.616180 3.003074 0.000000 6 N 6.179217 4.712077 5.779352 3.122544 1.348209 7 N 7.490931 4.551500 5.739484 4.791101 2.185591 8 N 2.551755 5.222771 7.406995 2.813235 4.511620 9 N 9.329698 12.578301 13.263015 9.037326 10.424322 10 C 7.348608 5.181651 5.817911 4.227508 2.074583 11 C 6.310958 3.328005 5.588897 4.112499 1.344604 12 C 3.966617 2.912362 5.886401 2.415820 1.439876 13 C 3.993753 2.859988 4.866710 1.402351 2.492778 14 C 2.842495 3.063289 5.791092 2.435926 3.824628 15 C 3.753264 3.991301 5.470963 2.900246 5.032949 16 C 1.733293 4.198890 7.108842 2.963857 4.295418 17 C 1.713126 6.227986 9.483276 5.008879 5.941120 18 C 2.539030 6.266511 8.776989 4.119175 5.452590 19 C 8.173691 11.466191 12.351985 8.007631 9.417465 20 C 3.976254 7.542337 9.512578 4.796846 6.225624 21 C 4.691147 8.609333 10.869260 6.120270 7.218675 22 C 6.062008 9.829999 11.688117 7.001303 8.158404 23 C 6.750511 10.111399 11.294024 6.798001 8.233734 24 C 6.282117 9.224432 9.995196 5.635821 7.378021 25 C 4.969768 7.914246 9.033661 4.504036 6.329419 26 C 5.198325 2.365994 3.613904 2.345141 2.879575 27 C 6.351734 3.615600 2.342618 2.632900 3.659287 28 C 7.499925 4.069113 1.341349 4.014318 4.607531 29 C 7.729727 3.612056 2.345132 4.923592 4.944962 30 C 6.817917 2.344418 3.600646 4.775942 4.393522 31 C 5.516374 1.357507 4.053282 3.665506 3.359995 32 H 8.261050 6.232188 6.229415 4.908825 3.112520 33 H 6.238662 2.677958 5.791928 4.642690 2.127133 34 H 4.172382 4.758486 5.715111 0.970468 3.405161 35 H 2.838189 2.351686 6.086712 3.346844 4.021721 36 H 2.445660 7.117565 10.556638 6.066772 6.843541 37 H 4.413759 8.606427 11.378489 6.623371 7.436018 38 H 6.758145 10.679551 12.733476 8.021951 9.000529 39 H 7.104837 9.676383 9.854822 5.813124 7.718963 40 H 4.908866 7.316196 8.025766 3.645038 5.825069 41 H 6.506691 4.498666 2.585754 2.238046 3.911988 42 H 8.753592 4.499093 2.583111 5.962552 5.904926 43 H 7.248944 2.555797 4.497688 5.740231 5.050117 44 H 3.702336 2.318733 6.393023 3.345339 2.052952 45 H 3.616361 3.891723 6.706949 2.579130 2.052930 46 H 4.228232 4.803663 5.417899 2.552693 5.201497 47 H 3.541180 4.577941 6.408562 3.896053 5.934569 48 H 4.646257 3.727232 4.683931 3.257781 5.184090 6 7 8 9 10 6 N 0.000000 7 N 2.260892 0.000000 8 N 4.822427 6.672091 0.000000 9 N 9.773425 11.989333 7.608860 0.000000 10 C 1.318526 1.356297 6.124559 10.821545 0.000000 11 C 2.202711 1.316014 5.755367 11.718525 2.080451 12 C 2.434902 3.585358 3.287482 9.919642 3.462243 13 C 3.212625 4.412424 2.960522 9.977627 4.228649 14 C 4.648255 5.820816 2.465670 10.013751 5.718326 15 C 5.700042 6.886226 3.136590 10.290182 6.731169 16 C 4.954244 6.458872 1.300605 8.866872 6.173873 17 C 6.426315 8.089206 2.300859 7.743876 7.684714 18 C 5.701518 7.599845 1.376120 6.844969 7.008462 19 C 8.845077 11.070741 6.467125 1.158867 9.948486 20 C 6.175046 8.263955 2.455389 5.378909 7.470347 21 C 7.143039 9.194666 3.725377 4.819616 8.395195 22 C 7.890843 10.021626 4.864661 3.500805 9.095951 23 C 7.788680 10.009673 5.071724 2.586678 8.964434 24 C 6.908412 9.160207 4.231004 3.503762 8.101080 25 C 6.047976 8.253980 2.852556 4.823023 7.313289 26 C 3.666685 4.168509 4.417997 11.335189 4.292094 27 C 4.046948 4.522003 5.181525 11.559979 4.496367 28 C 5.021862 4.951594 6.523581 12.887436 5.169334 29 C 5.617353 5.085147 7.186253 13.940735 5.637030 30 C 5.345945 4.762603 6.661579 13.763202 5.468619 31 C 4.422217 4.293341 5.338260 12.521781 4.818338 32 H 2.093362 2.143891 6.849365 10.830984 1.077111 33 H 3.225294 2.145101 6.092644 12.481345 3.138543 34 H 3.441189 5.353404 2.001064 8.161757 4.678472 35 H 5.075270 5.883974 3.315425 10.918080 6.020530 36 H 7.312418 8.950434 3.339673 7.700187 8.550481 37 H 7.507281 9.423784 4.067257 5.621164 8.739521 38 H 8.739325 10.821781 5.822280 3.478930 9.910382 39 H 7.118825 9.376382 4.866752 3.484936 8.245061 40 H 5.548985 7.730829 2.497088 5.636261 6.806297 41 H 3.979531 4.870715 4.937485 10.789144 4.540051 42 H 6.530789 5.772597 8.255028 14.950428 6.406836 43 H 6.101660 5.247172 7.413233 14.648392 6.134195 44 H 3.278208 3.907051 3.767493 10.646651 4.105195 45 H 2.596551 4.192450 2.685322 8.939492 3.798378 46 H 5.619708 7.053536 2.930191 9.537889 6.699500 47 H 6.658084 7.845085 3.443716 10.479564 7.723107 48 H 5.901776 6.797167 4.136754 11.234232 6.777467 11 12 13 14 15 11 C 0.000000 12 C 2.507492 0.000000 13 C 3.426941 1.547503 0.000000 14 C 4.698550 2.530397 1.561129 0.000000 15 C 5.861105 3.896547 2.548969 1.529006 0.000000 16 C 5.369033 2.891653 2.505608 1.499202 2.477743 17 C 7.061176 4.642930 4.775895 3.903956 4.685752 18 C 6.700543 4.260868 4.244026 3.657666 4.329552 19 C 10.726447 8.843502 8.896629 8.886680 9.195245 20 C 7.537189 5.240656 5.257458 4.914580 5.441769 21 C 8.495606 6.283386 6.501564 6.128396 6.734159 22 C 9.452812 7.360911 7.564885 7.319992 7.836865 23 C 9.557519 7.552626 7.597668 7.512105 7.872107 24 C 8.716497 6.711576 6.566862 6.564450 6.804935 25 C 7.673550 5.513270 5.313583 5.206451 5.503880 26 C 3.272108 2.526763 1.516911 2.515673 3.005901 27 C 3.979682 3.630198 2.524335 3.557450 3.574427 28 C 4.563799 4.767140 3.792832 4.698192 4.578841 29 C 4.595424 5.104091 4.332911 5.070867 5.084128 30 C 3.987305 4.385669 3.832032 4.403618 4.703267 31 C 3.276386 3.084967 2.547517 3.130451 3.707537 32 H 3.119893 4.447628 5.127865 6.640191 7.571824 33 H 1.077384 2.827669 3.677452 4.707319 5.882589 34 H 4.652851 2.617256 1.920181 2.505692 3.040649 35 H 4.650621 2.758515 2.158494 1.090113 2.155236 36 H 7.931849 5.585968 5.826698 4.937436 5.690535 37 H 8.646702 6.439016 6.792862 6.298265 7.021405 38 H 10.263880 8.222164 8.525283 8.251430 8.816786 39 H 9.039365 7.172837 6.907081 7.035375 7.137386 40 H 7.155897 5.029567 4.594394 4.575025 4.723028 41 H 4.471118 3.882941 2.718491 3.785194 3.665336 42 H 5.418766 6.151034 5.412202 6.114644 6.041178 43 H 4.457494 5.044655 4.676066 5.090824 5.453520 44 H 2.653065 1.086915 2.180419 2.667931 4.137287 45 H 3.279073 1.087603 2.157068 2.840150 4.205570 46 H 6.161892 4.167622 2.765957 2.155793 1.088097 47 H 6.755828 4.689156 3.499580 2.165697 1.088619 48 H 5.811348 4.236013 2.803072 2.164681 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.425410 0.000000 18 C 2.222774 1.367128 0.000000 19 C 7.717339 6.598691 5.686108 0.000000 20 C 3.586004 2.530526 1.466151 4.220047 0.000000 21 C 4.711680 3.019425 2.496237 3.709493 1.398137 22 C 5.962641 4.395018 3.763841 2.447143 2.416661 23 C 6.306149 5.195536 4.258303 1.427813 2.792236 24 C 5.521384 4.933843 3.752536 2.448201 2.416609 25 C 4.140995 3.756435 2.478202 3.711443 1.397559 26 C 3.835266 6.192553 5.728590 10.280595 6.745021 27 C 4.832324 7.195245 6.543432 10.566942 7.381754 28 C 6.074867 8.472252 7.887048 11.912207 8.757767 29 C 6.521071 8.908563 8.512574 12.927075 9.528911 30 C 5.824397 8.126204 7.909459 12.702177 9.051466 31 C 4.494980 6.773402 6.558165 11.442462 7.717278 32 H 7.039824 8.459048 7.685556 10.041065 7.979475 33 H 5.485203 7.208760 7.030508 11.452480 8.019824 34 H 2.503649 4.249300 3.238408 7.107532 3.831384 35 H 2.116673 4.255869 4.324773 9.777414 5.690272 36 H 3.480404 1.076056 2.205487 6.594696 2.930946 37 H 4.819553 2.726491 2.720138 4.572629 2.154179 38 H 6.849998 5.056392 4.635802 2.664716 3.396907 39 H 6.159561 5.870822 4.619177 2.667141 3.396641 40 H 3.755862 4.023294 2.673797 4.583905 2.142620 41 H 4.855595 7.116030 6.287208 9.838419 6.944580 42 H 7.578585 9.968317 9.584856 13.950863 10.597862 43 H 6.467108 8.670226 8.595816 13.570309 9.808509 44 H 3.050648 4.666845 4.602586 9.546736 5.747197 45 H 2.621848 3.920337 3.444846 7.860535 4.307030 46 H 2.745749 4.790411 4.148547 8.479551 5.022503 47 H 2.700176 4.528985 4.396958 9.376826 5.560219 48 H 3.427234 5.715115 5.378401 10.156580 6.479545 21 22 23 24 25 21 C 0.000000 22 C 1.381194 0.000000 23 C 2.404696 1.398172 0.000000 24 C 2.780673 2.419161 1.396987 0.000000 25 C 2.407824 2.781466 2.405197 1.382456 0.000000 26 C 8.010437 9.054308 9.017918 7.917489 6.705579 27 C 8.711332 9.629381 9.397467 8.181066 7.086256 28 C 10.088214 11.011385 10.762531 9.527846 8.452551 29 C 10.816225 11.836501 11.716788 10.542357 9.389635 30 C 10.267542 11.381435 11.422414 10.346402 9.112533 31 C 8.909741 10.042603 10.138068 9.111327 7.850440 32 H 8.859755 9.422979 9.178479 8.326511 7.691863 33 H 8.965820 10.018720 10.224585 9.407379 8.281638 34 H 5.161852 6.039017 5.864705 4.735538 3.559329 35 H 6.795792 8.059337 8.379486 7.516667 6.144860 36 H 2.916151 4.237659 5.263256 5.278199 4.283537 37 H 1.081002 2.127648 3.379902 3.861484 3.391662 38 H 2.141451 1.080256 2.149756 3.396617 3.861688 39 H 3.860971 3.396955 2.148863 1.080315 2.142152 40 H 3.384470 3.861224 3.385783 2.138434 1.079798 41 H 8.297451 9.103382 8.738240 7.465191 6.468030 42 H 11.891424 12.903191 12.758014 11.564117 10.430530 43 H 10.972629 12.136848 12.263518 11.238045 9.974275 44 H 6.687981 7.863541 8.214869 7.471963 6.225764 45 H 5.276126 6.330534 6.569931 5.821130 4.657010 46 H 6.378094 7.351717 7.219055 6.058808 4.838048 47 H 6.761590 7.902705 8.040233 7.066817 5.765409 48 H 7.788488 8.875647 8.857919 7.737291 6.466781 26 27 28 29 30 26 C 0.000000 27 C 1.390842 0.000000 28 C 2.398655 1.382612 0.000000 29 C 2.816027 2.424465 1.382412 0.000000 30 C 2.437074 2.783414 2.377692 1.387731 0.000000 31 C 1.389658 2.373258 2.711950 2.385199 1.380110 32 H 5.183490 5.182820 5.782349 6.348284 6.342694 33 H 3.340241 4.224863 4.646641 4.370503 3.508224 34 H 3.183017 3.590408 4.972397 5.854282 5.615973 35 H 2.705437 3.936473 4.874056 4.942963 4.030480 36 H 7.235959 8.264001 9.534043 9.935009 9.104285 37 H 8.304149 9.142866 10.501381 11.113233 10.441424 38 H 10.027461 10.649609 12.032210 12.824555 12.320930 39 H 8.147587 8.229610 9.529089 10.638425 10.582161 40 H 5.892503 6.152812 7.500163 8.492544 8.312007 41 H 2.140567 1.078112 2.142557 3.396468 3.861432 42 H 3.895370 3.394929 2.139103 1.079619 2.158967 43 H 3.399962 3.862728 3.372343 2.159775 1.079916 44 H 2.887012 4.182731 5.160535 5.220509 4.249730 45 H 3.444927 4.433606 5.670265 6.125475 5.452999 46 H 3.359195 3.616845 4.722810 5.487931 5.324366 47 H 3.998258 4.617606 5.529449 5.916085 5.449251 48 H 2.664537 3.043432 3.801000 4.218037 3.951755 31 32 33 34 35 31 C 0.000000 32 H 5.784920 0.000000 33 H 2.897889 4.150035 0.000000 34 H 4.418031 5.319485 5.200119 0.000000 35 H 2.795797 7.020206 4.412444 3.510863 0.000000 36 H 7.755262 9.303782 8.052668 5.284450 5.196721 37 H 9.066030 9.275559 9.017817 5.699264 6.814707 38 H 10.967945 10.217447 10.811806 7.063270 8.930245 39 H 9.418738 8.366756 9.793706 5.001713 8.048085 40 H 7.106890 7.203034 7.770236 2.753752 5.593367 41 H 3.357589 5.080154 4.917402 3.149792 4.415068 42 H 3.376613 7.039580 5.143388 6.903033 5.941012 43 H 2.128565 7.028471 3.755590 6.533559 4.520532 44 H 2.960269 5.149506 2.562769 3.526834 2.457738 45 H 4.132077 4.662043 3.720872 2.376762 3.251343 46 H 4.351170 7.430387 6.361103 2.581157 3.053565 47 H 4.501219 8.586116 6.690165 3.872755 2.513858 48 H 3.199967 7.619240 5.749626 3.675954 2.478453 36 37 38 39 40 36 H 0.000000 37 H 2.283557 0.000000 38 H 4.694997 2.453451 0.000000 39 H 6.291093 4.941749 4.287088 0.000000 40 H 4.752804 4.282704 4.941461 2.469768 0.000000 41 H 8.189366 8.841139 10.147737 7.409398 5.483270 42 H 10.990028 12.191736 13.895887 11.621837 9.514019 43 H 9.595148 11.060883 13.042047 11.528055 9.220035 44 H 5.530403 6.675691 8.659992 8.024439 5.823807 45 H 4.820564 5.442123 7.169043 6.361074 4.323315 46 H 5.807051 6.822096 8.376485 6.278610 3.953127 47 H 5.430830 6.960024 8.834574 7.472836 5.096743 48 H 6.718932 8.081148 9.867299 7.989598 5.618349 41 42 43 44 45 41 H 0.000000 42 H 4.275929 0.000000 43 H 4.940800 2.519933 0.000000 44 H 4.640669 6.229936 4.702391 0.000000 45 H 4.474392 7.182396 6.118840 1.768791 0.000000 46 H 3.382039 6.440509 6.187223 4.648652 4.319712 47 H 4.731612 6.820514 6.074857 4.775408 4.899777 48 H 3.324445 5.108108 4.707145 4.427838 4.770881 46 47 48 46 H 0.000000 47 H 1.770494 0.000000 48 H 1.767592 1.767883 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393427 0.0703517 0.0656439 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.7057041877 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.6658816346 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65150.chk" B after Tr= 0.000018 0.000008 -0.000011 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2393 624. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 3062 1472. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54787844 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 -0.000000294 0.000000498 -0.000000538 2 9 0.000000970 0.000001057 0.000000252 3 9 0.000001017 0.000000756 0.000000451 4 8 0.000000113 0.000000020 0.000000087 5 7 0.000000734 -0.000000238 0.000000837 6 7 0.000000530 -0.000000401 0.000000794 7 7 0.000001565 -0.000000195 0.000001329 8 7 -0.000000456 0.000000008 -0.000000535 9 7 -0.000002147 -0.000002243 -0.000000567 10 6 0.000000950 -0.000000428 0.000001176 11 6 0.000001133 0.000000003 0.000001025 12 6 0.000000540 0.000000188 0.000000351 13 6 0.000000269 0.000000332 0.000000073 14 6 0.000000105 0.000000626 -0.000000307 15 6 -0.000000053 0.000000859 -0.000000552 16 6 -0.000000102 0.000000313 -0.000000341 17 6 -0.000000810 0.000000052 -0.000000614 18 6 -0.000000732 -0.000000189 -0.000000574 19 6 -0.000001839 -0.000001964 -0.000000500 20 6 -0.000000994 -0.000000708 -0.000000453 21 6 -0.000001265 -0.000000912 -0.000000552 22 6 -0.000001539 -0.000001350 -0.000000589 23 6 -0.000001557 -0.000001527 -0.000000471 24 6 -0.000001308 -0.000001268 -0.000000419 25 6 -0.000001107 -0.000000810 -0.000000542 26 6 0.000000665 0.000000634 0.000000258 27 6 0.000000694 0.000000560 0.000000286 28 6 0.000000999 0.000000845 0.000000394 29 6 0.000001296 0.000001180 0.000000468 30 6 0.000001292 0.000001254 0.000000416 31 6 0.000001000 0.000000993 0.000000281 32 1 0.000000941 -0.000000832 0.000001396 33 1 0.000001192 0.000000459 0.000000877 34 1 -0.000000136 -0.000000156 -0.000000035 35 1 0.000000311 0.000000897 -0.000000271 36 1 -0.000000852 -0.000000026 -0.000000769 37 1 -0.000001193 -0.000000812 -0.000000621 38 1 -0.000001702 -0.000001531 -0.000000620 39 1 -0.000001385 -0.000001390 -0.000000435 40 1 -0.000000901 -0.000000639 -0.000000427 41 1 0.000000470 0.000000286 0.000000238 42 1 0.000001538 0.000001385 0.000000558 43 1 0.000001523 0.000001518 0.000000457 44 1 0.000000593 0.000000377 0.000000339 45 1 0.000000230 -0.000000143 0.000000280 46 1 -0.000000247 0.000000572 -0.000000573 47 1 -0.000000221 0.000001029 -0.000000831 48 1 0.000000169 0.000001061 -0.000000487 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002243 RMS 0.000000860 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 0.000000040 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 34 DE= 5.46D-12 DEPred=-6.65D-12 R=-8.21D-01 Trust test=-8.21D-01 RLast= 7.60D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 0 1 1 -1 0 0 Eigenvalues --- 0.00161 0.00178 0.00328 0.00391 0.00695 Eigenvalues --- 0.00872 0.01123 0.01349 0.01695 0.01759 Eigenvalues --- 0.01836 0.01868 0.01932 0.02110 0.02123 Eigenvalues --- 0.02183 0.02192 0.02218 0.02229 0.02232 Eigenvalues --- 0.02248 0.02256 0.02265 0.02269 0.02282 Eigenvalues --- 0.02298 0.02310 0.02316 0.02333 0.02400 Eigenvalues --- 0.02501 0.02589 0.02656 0.03744 0.04559 Eigenvalues --- 0.04918 0.05007 0.05374 0.05502 0.05613 Eigenvalues --- 0.05708 0.05986 0.06448 0.06738 0.07313 Eigenvalues --- 0.07608 0.08149 0.08304 0.09521 0.12783 Eigenvalues --- 0.15515 0.15747 0.15889 0.15975 0.15999 Eigenvalues --- 0.15999 0.16000 0.16004 0.16006 0.16012 Eigenvalues --- 0.16035 0.16114 0.16290 0.16696 0.17076 Eigenvalues --- 0.18999 0.19711 0.20833 0.22046 0.22317 Eigenvalues --- 0.22717 0.22977 0.23369 0.23683 0.24065 Eigenvalues --- 0.24418 0.24621 0.24878 0.24996 0.25027 Eigenvalues --- 0.25263 0.25827 0.26045 0.26060 0.27216 Eigenvalues --- 0.29584 0.29797 0.30690 0.30968 0.32515 Eigenvalues --- 0.33677 0.34605 0.34718 0.34984 0.35052 Eigenvalues --- 0.35133 0.35171 0.35448 0.35848 0.35950 Eigenvalues --- 0.35990 0.36014 0.36022 0.36045 0.36190 Eigenvalues --- 0.36453 0.36497 0.36754 0.37242 0.38393 Eigenvalues --- 0.39270 0.40867 0.41537 0.42582 0.42915 Eigenvalues --- 0.43537 0.44313 0.46118 0.46490 0.47150 Eigenvalues --- 0.47171 0.47378 0.47737 0.47954 0.48427 Eigenvalues --- 0.48901 0.49941 0.50444 0.52638 0.52989 Eigenvalues --- 0.53162 0.54025 0.54634 0.56515 0.60629 Eigenvalues --- 0.65898 0.68688 1.29110 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-3.42974830D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.61223005D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006561 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27545 0.00000 0.00000 0.00000 0.00000 3.27545 R2 3.23734 -0.00000 0.00000 -0.00000 -0.00000 3.23734 R3 2.56532 0.00000 0.00000 0.00000 0.00000 2.56532 R4 2.53478 0.00000 0.00000 -0.00000 -0.00000 2.53478 R5 2.65006 0.00000 0.00000 -0.00000 -0.00000 2.65006 R6 1.83392 0.00000 0.00000 0.00000 0.00000 1.83392 R7 2.54775 -0.00000 0.00000 -0.00000 -0.00000 2.54774 R8 2.54093 0.00000 0.00000 0.00000 0.00000 2.54093 R9 2.72097 -0.00000 0.00000 -0.00000 -0.00000 2.72097 R10 2.49165 -0.00000 0.00000 -0.00000 -0.00000 2.49165 R11 2.56303 -0.00000 0.00000 -0.00000 -0.00000 2.56303 R12 2.48691 0.00000 0.00000 0.00000 0.00000 2.48691 R13 2.45779 -0.00000 0.00000 -0.00000 -0.00000 2.45779 R14 2.60049 0.00000 0.00000 0.00000 0.00000 2.60049 R15 2.18994 -0.00000 0.00000 0.00000 0.00000 2.18994 R16 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R17 2.03596 0.00000 0.00000 0.00000 0.00000 2.03596 R18 2.92436 0.00000 0.00000 0.00000 0.00000 2.92436 R19 2.05397 0.00000 0.00000 -0.00000 -0.00000 2.05397 R20 2.05527 -0.00000 0.00000 -0.00000 -0.00000 2.05527 R21 2.95011 -0.00000 0.00000 -0.00000 -0.00000 2.95011 R22 2.86655 -0.00000 0.00000 0.00000 0.00000 2.86655 R23 2.88940 -0.00000 0.00000 0.00000 0.00000 2.88940 R24 2.83308 0.00000 0.00000 0.00000 0.00000 2.83308 R25 2.06002 -0.00000 0.00000 -0.00000 -0.00000 2.06002 R26 2.05621 -0.00000 0.00000 0.00000 0.00000 2.05621 R27 2.05719 -0.00000 0.00000 0.00000 0.00000 2.05719 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58350 0.00000 0.00000 0.00000 0.00000 2.58350 R30 2.03345 -0.00000 0.00000 -0.00000 -0.00000 2.03345 R31 2.77062 0.00000 0.00000 0.00000 0.00000 2.77062 R32 2.69818 -0.00000 0.00000 -0.00000 -0.00000 2.69817 R33 2.64210 0.00000 0.00000 0.00000 0.00000 2.64210 R34 2.64100 0.00000 0.00000 0.00000 0.00000 2.64100 R35 2.61008 0.00000 0.00000 -0.00000 -0.00000 2.61008 R36 2.04280 -0.00000 0.00000 -0.00000 -0.00000 2.04280 R37 2.64216 0.00000 0.00000 0.00000 0.00000 2.64216 R38 2.04139 0.00000 0.00000 -0.00000 -0.00000 2.04139 R39 2.63992 0.00000 0.00000 -0.00000 -0.00000 2.63992 R40 2.61246 0.00000 0.00000 0.00000 0.00000 2.61246 R41 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R42 2.04052 0.00000 0.00000 -0.00000 -0.00000 2.04052 R43 2.62831 0.00000 0.00000 0.00000 0.00000 2.62831 R44 2.62607 0.00000 0.00000 -0.00000 -0.00000 2.62607 R45 2.61276 0.00000 0.00000 -0.00000 -0.00000 2.61276 R46 2.03734 0.00000 0.00000 0.00000 0.00000 2.03734 R47 2.61238 0.00000 0.00000 0.00000 0.00000 2.61238 R48 2.62243 -0.00000 0.00000 -0.00000 -0.00000 2.62243 R49 2.04018 -0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60803 -0.00000 0.00000 0.00000 0.00000 2.60803 R51 2.04075 -0.00000 0.00000 -0.00000 -0.00000 2.04074 A1 1.56128 0.00000 0.00000 -0.00000 -0.00000 1.56128 A2 1.86094 0.00000 0.00000 -0.00000 -0.00000 1.86094 A3 1.91584 -0.00000 0.00000 -0.00000 -0.00000 1.91584 A4 2.12337 -0.00000 0.00000 -0.00000 -0.00000 2.12337 A5 2.24138 0.00000 0.00000 0.00000 0.00000 2.24138 A6 1.78269 0.00000 0.00000 0.00000 0.00000 1.78269 A7 1.78443 -0.00000 0.00000 -0.00000 -0.00000 1.78443 A8 1.95915 -0.00000 0.00000 0.00000 0.00000 1.95915 A9 2.01394 0.00000 0.00000 -0.00000 -0.00000 2.01394 A10 2.12032 -0.00000 0.00000 0.00000 0.00000 2.12032 A11 2.14890 0.00000 0.00000 -0.00000 -0.00000 2.14890 A12 1.92785 -0.00000 0.00000 0.00000 0.00000 1.92785 A13 2.13772 0.00000 0.00000 -0.00000 -0.00000 2.13772 A14 2.21756 -0.00000 0.00000 0.00000 0.00000 2.21756 A15 1.97336 -0.00000 0.00000 -0.00000 -0.00000 1.97336 A16 1.88252 0.00000 0.00000 0.00000 0.00000 1.88252 A17 1.88178 0.00000 0.00000 -0.00000 -0.00000 1.88178 A18 1.92858 0.00000 0.00000 0.00000 0.00000 1.92858 A19 1.89594 0.00000 0.00000 0.00000 0.00000 1.89594 A20 1.90001 -0.00000 0.00000 -0.00000 -0.00000 1.90001 A21 1.91750 -0.00000 0.00000 -0.00000 -0.00000 1.91750 A22 1.92777 -0.00000 0.00000 0.00000 0.00000 1.92777 A23 1.86460 0.00000 0.00000 -0.00000 -0.00000 1.86460 A24 1.90196 0.00000 0.00000 0.00000 0.00000 1.90197 A25 1.93874 -0.00000 0.00000 -0.00000 -0.00000 1.93874 A26 1.91326 -0.00000 0.00000 -0.00000 -0.00000 1.91326 A27 1.93988 -0.00000 0.00000 -0.00000 -0.00000 1.93988 A28 1.91813 0.00000 0.00000 0.00000 0.00000 1.91813 A29 1.87935 0.00000 0.00000 0.00000 0.00000 1.87935 A30 1.91655 -0.00000 0.00000 -0.00000 -0.00000 1.91655 A31 1.91307 0.00000 0.00000 -0.00000 -0.00000 1.91307 A32 1.89601 -0.00000 0.00000 -0.00000 -0.00000 1.89601 A33 1.91589 -0.00000 0.00000 -0.00000 -0.00000 1.91589 A34 1.92905 -0.00000 0.00000 0.00000 0.00000 1.92905 A35 1.92775 -0.00000 0.00000 -0.00000 -0.00000 1.92775 A36 1.89987 0.00000 0.00000 0.00000 0.00000 1.89987 A37 1.89542 0.00000 0.00000 0.00000 0.00000 1.89543 A38 1.89522 0.00000 0.00000 -0.00000 -0.00000 1.89522 A39 1.98525 0.00000 0.00000 -0.00000 -0.00000 1.98525 A40 2.14614 0.00000 0.00000 -0.00000 -0.00000 2.14614 A41 2.15178 -0.00000 0.00000 0.00000 0.00000 2.15178 A42 1.92914 -0.00000 0.00000 0.00000 0.00000 1.92914 A43 2.10859 0.00000 0.00000 -0.00000 -0.00000 2.10859 A44 2.24521 0.00000 0.00000 0.00000 0.00000 2.24521 A45 1.98991 0.00000 0.00000 -0.00000 -0.00000 1.98990 A46 2.08527 -0.00000 0.00000 -0.00000 -0.00000 2.08527 A47 2.20796 0.00000 0.00000 0.00000 0.00000 2.20796 A48 2.11620 0.00000 0.00000 0.00000 0.00000 2.11620 A49 2.09149 -0.00000 0.00000 0.00000 0.00000 2.09149 A50 2.07549 -0.00000 0.00000 -0.00000 -0.00000 2.07549 A51 2.10840 0.00000 0.00000 0.00000 0.00000 2.10841 A52 2.09659 -0.00000 0.00000 0.00000 0.00000 2.09659 A53 2.07806 -0.00000 0.00000 -0.00000 -0.00000 2.07805 A54 2.09106 0.00000 0.00000 0.00000 0.00000 2.09106 A55 2.10181 -0.00000 0.00000 -0.00000 -0.00000 2.10181 A56 2.09028 -0.00000 0.00000 0.00000 0.00000 2.09028 A57 2.09400 0.00000 0.00000 -0.00000 -0.00000 2.09400 A58 2.09695 0.00000 0.00000 0.00000 0.00000 2.09695 A59 2.09223 -0.00000 0.00000 -0.00000 -0.00000 2.09222 A60 2.09169 0.00000 0.00000 0.00000 0.00000 2.09169 A61 2.09049 0.00000 0.00000 0.00000 0.00000 2.09049 A62 2.10100 -0.00000 0.00000 -0.00000 -0.00000 2.10100 A63 2.10747 -0.00000 0.00000 0.00000 0.00000 2.10747 A64 2.08015 -0.00000 0.00000 0.00000 0.00000 2.08015 A65 2.09555 0.00000 0.00000 -0.00000 -0.00000 2.09555 A66 2.10181 -0.00000 0.00000 -0.00000 -0.00000 2.10180 A67 2.13590 0.00000 0.00000 0.00000 0.00000 2.13590 A68 2.04547 -0.00000 0.00000 -0.00000 -0.00000 2.04547 A69 2.08975 -0.00000 0.00000 0.00000 0.00000 2.08975 A70 2.08893 0.00000 0.00000 0.00000 0.00000 2.08893 A71 2.10449 -0.00000 0.00000 -0.00000 -0.00000 2.10449 A72 2.07042 -0.00000 0.00000 0.00000 0.00000 2.07042 A73 2.07429 0.00000 0.00000 0.00000 0.00000 2.07429 A74 2.13847 -0.00000 0.00000 -0.00000 -0.00000 2.13847 A75 2.06400 0.00000 0.00000 0.00000 0.00000 2.06400 A76 2.09697 -0.00000 0.00000 -0.00000 -0.00000 2.09697 A77 2.12219 -0.00000 0.00000 -0.00000 -0.00000 2.12219 A78 2.07743 0.00000 0.00000 -0.00000 -0.00000 2.07743 A79 2.12314 -0.00000 0.00000 -0.00000 -0.00000 2.12314 A80 2.08261 0.00000 0.00000 0.00000 0.00000 2.08261 A81 2.07537 0.00000 0.00000 0.00000 0.00000 2.07537 A82 2.05636 -0.00000 0.00000 -0.00000 -0.00000 2.05636 A83 2.15123 0.00000 0.00000 0.00000 0.00000 2.15123 A84 3.14006 -0.00000 0.00000 -0.00000 -0.00000 3.14006 A85 3.14322 -0.00000 0.00000 -0.00000 -0.00000 3.14321 D1 -0.00011 -0.00000 0.00000 0.00000 0.00000 -0.00011 D2 3.13486 -0.00000 0.00000 -0.00001 -0.00001 3.13485 D3 0.00582 0.00000 0.00000 -0.00000 -0.00000 0.00582 D4 -3.11403 0.00000 0.00000 -0.00001 -0.00001 -3.11403 D5 1.19293 0.00000 0.00000 -0.00001 -0.00001 1.19292 D6 -0.90578 -0.00000 0.00000 -0.00001 -0.00001 -0.90579 D7 -2.98556 0.00000 0.00000 -0.00001 -0.00001 -2.98557 D8 0.00637 0.00000 0.00000 0.00000 0.00000 0.00637 D9 3.07665 -0.00000 0.00000 0.00000 0.00000 3.07666 D10 -0.00848 0.00000 0.00000 0.00000 0.00000 -0.00848 D11 -3.13962 -0.00000 0.00000 -0.00000 -0.00000 -3.13962 D12 -3.07259 0.00000 0.00000 -0.00000 -0.00000 -3.07259 D13 0.07945 0.00000 0.00000 -0.00000 -0.00000 0.07945 D14 -1.38410 0.00000 0.00000 -0.00000 -0.00000 -1.38411 D15 2.76128 0.00000 0.00000 -0.00000 -0.00000 2.76127 D16 0.71209 -0.00000 0.00000 -0.00000 -0.00000 0.71209 D17 1.67181 -0.00000 0.00000 -0.00000 -0.00000 1.67181 D18 -0.46600 -0.00000 0.00000 -0.00000 -0.00000 -0.46600 D19 -2.51518 -0.00000 0.00000 -0.00000 -0.00000 -2.51518 D20 -0.00246 -0.00000 0.00000 -0.00000 -0.00000 -0.00246 D21 3.13092 0.00000 0.00000 0.00000 0.00000 3.13093 D22 -0.00238 0.00000 0.00000 0.00000 0.00000 -0.00238 D23 -3.13562 -0.00000 0.00000 -0.00000 -0.00000 -3.13562 D24 0.00638 -0.00000 0.00000 -0.00000 -0.00000 0.00638 D25 3.13693 0.00000 0.00000 -0.00000 -0.00000 3.13693 D26 -0.00567 0.00000 0.00000 0.00000 0.00000 -0.00567 D27 -3.14061 0.00000 0.00000 0.00001 0.00001 -3.14060 D28 0.01041 0.00000 0.00000 -0.00000 -0.00000 0.01041 D29 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D30 1.22801 -0.00000 0.00000 -0.00001 -0.00001 1.22801 D31 -2.94089 -0.00000 0.00000 -0.00001 -0.00001 -2.94090 D32 -0.83127 -0.00000 0.00000 -0.00001 -0.00001 -0.83127 D33 -2.94327 -0.00000 0.00000 -0.00001 -0.00001 -2.94327 D34 -0.82898 -0.00000 0.00000 -0.00001 -0.00001 -0.82899 D35 1.28064 -0.00000 0.00000 -0.00001 -0.00001 1.28063 D36 -0.86007 0.00000 0.00000 -0.00001 -0.00001 -0.86007 D37 1.25422 -0.00000 0.00000 -0.00001 -0.00001 1.25421 D38 -2.91935 0.00000 0.00000 -0.00001 -0.00001 -2.91935 D39 -0.96851 0.00000 0.00000 -0.00001 -0.00001 -0.96852 D40 1.15675 -0.00000 0.00000 -0.00001 -0.00001 1.15674 D41 -3.06405 0.00000 0.00000 -0.00000 -0.00000 -3.06405 D42 -3.07651 0.00000 0.00000 -0.00001 -0.00001 -3.07652 D43 -0.95125 -0.00000 0.00000 -0.00001 -0.00001 -0.95126 D44 1.11114 0.00000 0.00000 -0.00001 -0.00001 1.11113 D45 1.08152 -0.00000 0.00000 -0.00001 -0.00001 1.08151 D46 -3.07641 -0.00000 0.00000 -0.00001 -0.00001 -3.07642 D47 -1.01402 -0.00000 0.00000 -0.00001 -0.00001 -1.01403 D48 0.07373 0.00000 0.00000 0.00000 0.00000 0.07373 D49 -3.07216 -0.00000 0.00000 0.00000 0.00000 -3.07216 D50 2.16480 -0.00000 0.00000 0.00000 0.00000 2.16480 D51 -0.98109 -0.00000 0.00000 0.00000 0.00000 -0.98109 D52 -2.01543 0.00000 0.00000 0.00000 0.00000 -2.01543 D53 1.12187 0.00000 0.00000 0.00000 0.00000 1.12187 D54 1.01591 -0.00000 0.00000 -0.00001 -0.00001 1.01590 D55 3.11179 -0.00000 0.00000 -0.00001 -0.00001 3.11178 D56 -1.07365 -0.00000 0.00000 -0.00001 -0.00001 -1.07366 D57 -1.11027 -0.00000 0.00000 -0.00001 -0.00001 -1.11028 D58 0.98562 -0.00000 0.00000 -0.00001 -0.00001 0.98560 D59 3.08336 -0.00000 0.00000 -0.00001 -0.00001 3.08335 D60 3.09133 0.00000 0.00000 -0.00001 -0.00001 3.09132 D61 -1.09597 0.00000 0.00000 -0.00001 -0.00001 -1.09598 D62 1.00177 0.00000 0.00000 -0.00001 -0.00001 1.00176 D63 2.29777 0.00000 0.00000 0.00004 0.00004 2.29781 D64 -0.85108 0.00000 0.00000 0.00003 0.00003 -0.85105 D65 -1.84630 0.00000 0.00000 0.00004 0.00004 -1.84626 D66 1.28803 0.00000 0.00000 0.00003 0.00003 1.28806 D67 0.24571 0.00000 0.00000 0.00004 0.00004 0.24575 D68 -2.90314 0.00000 0.00000 0.00003 0.00003 -2.90312 D69 -0.01030 -0.00000 0.00000 0.00000 0.00000 -0.01030 D70 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D71 3.10738 0.00000 0.00000 0.00001 0.00001 3.10739 D72 -0.02336 0.00000 0.00000 0.00001 0.00001 -0.02335 D73 2.90726 0.00000 0.00000 0.00007 0.00007 2.90733 D74 -0.23434 0.00000 0.00000 0.00008 0.00008 -0.23426 D75 -0.24572 0.00000 0.00000 0.00008 0.00008 -0.24564 D76 2.89587 0.00000 0.00000 0.00008 0.00008 2.89595 D77 3.13284 0.00000 0.00000 0.00000 0.00000 3.13284 D78 -0.02647 0.00000 0.00000 0.00001 0.00001 -0.02646 D79 -0.00875 -0.00000 0.00000 0.00000 0.00000 -0.00874 D80 3.11513 0.00000 0.00000 0.00001 0.00001 3.11514 D81 -3.13592 -0.00000 0.00000 -0.00000 -0.00000 -3.13592 D82 -0.00167 0.00000 0.00000 -0.00000 -0.00000 -0.00168 D83 0.00567 -0.00000 0.00000 -0.00000 -0.00000 0.00567 D84 3.13991 0.00000 0.00000 -0.00000 -0.00000 3.13991 D85 0.00561 0.00000 0.00000 -0.00000 -0.00000 0.00561 D86 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D87 -3.11845 0.00000 0.00000 -0.00001 -0.00001 -3.11846 D88 0.01439 -0.00000 0.00000 -0.00000 -0.00000 0.01439 D89 3.13984 -0.00000 0.00000 -0.00000 -0.00000 3.13984 D90 0.00067 -0.00000 0.00000 -0.00000 -0.00000 0.00067 D91 0.00694 -0.00000 0.00000 -0.00000 -0.00000 0.00693 D92 -3.13223 -0.00000 0.00000 -0.00000 -0.00000 -3.13223 D93 3.14032 -0.00000 0.00000 0.00000 0.00000 3.14032 D94 0.00122 -0.00000 0.00000 0.00000 0.00000 0.00122 D95 -0.00370 -0.00000 0.00000 0.00000 0.00000 -0.00370 D96 3.14038 -0.00000 0.00000 0.00000 0.00000 3.14038 D97 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D98 -3.13370 -0.00000 0.00000 0.00000 0.00000 -3.13370 D99 3.13956 0.00000 0.00000 0.00000 0.00000 3.13957 D100 0.00539 -0.00000 0.00000 0.00000 0.00000 0.00539 D101 3.13400 -0.00000 0.00000 -0.00000 -0.00000 3.13400 D102 -0.01415 -0.00000 0.00000 -0.00000 -0.00000 -0.01415 D103 -0.00351 -0.00000 0.00000 0.00000 0.00000 -0.00351 D104 3.13152 0.00000 0.00000 0.00000 0.00000 3.13152 D105 0.03077 0.00000 0.00000 0.00000 0.00000 0.03077 D106 -3.13430 0.00000 0.00000 0.00000 0.00000 -3.13430 D107 -3.11498 -0.00000 0.00000 -0.00000 -0.00000 -3.11499 D108 0.00313 0.00000 0.00000 -0.00000 -0.00000 0.00313 D109 -3.14026 0.00000 0.00000 0.00000 0.00000 -3.14026 D110 -0.00066 0.00000 0.00000 -0.00000 -0.00000 -0.00066 D111 0.00795 -0.00000 0.00000 -0.00000 -0.00000 0.00795 D112 -3.13564 -0.00000 0.00000 -0.00000 -0.00000 -3.13564 D113 -3.13826 -0.00000 0.00000 -0.00000 -0.00000 -3.13826 D114 -0.00363 -0.00000 0.00000 -0.00000 -0.00000 -0.00363 D115 0.00534 0.00000 0.00000 0.00000 0.00000 0.00534 D116 3.13996 0.00000 0.00000 0.00000 0.00000 3.13996 D117 -0.00564 -0.00000 0.00000 -0.00000 -0.00000 -0.00564 D118 3.13151 0.00000 0.00000 0.00000 0.00000 3.13151 D119 -3.14016 -0.00000 0.00000 -0.00000 -0.00000 -3.14016 D120 -0.00302 -0.00000 0.00000 0.00000 0.00000 -0.00302 D121 3.11986 0.00000 0.00000 0.00000 0.00000 3.11986 D122 0.00151 0.00000 0.00000 0.00000 0.00000 0.00151 D123 -0.01739 0.00000 0.00000 0.00000 0.00000 -0.01739 D124 -3.13574 -0.00000 0.00000 -0.00000 -0.00000 -3.13574 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000413 0.000006 NO RMS Displacement 0.000066 0.000004 NO Predicted change in Energy=-3.012269D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901163 8.086264 6.690730 2 9 0 -1.728363 11.014396 3.034133 3 9 0 2.309214 9.219922 -0.088464 4 8 0 1.183016 8.321552 4.465786 5 7 0 1.082122 11.276523 4.991510 6 7 0 2.353316 11.065644 5.388070 7 7 0 2.189148 12.999817 4.228908 8 7 0 -0.473194 7.322548 6.508634 9 7 0 3.562776 4.013032 12.045131 10 6 0 2.973073 12.125761 4.907899 11 6 0 1.006496 12.426886 4.299478 12 6 0 0.044196 10.308589 5.234526 13 6 0 0.064046 9.132851 4.228537 14 6 0 -1.251577 8.307427 4.386448 15 6 0 -1.243558 7.077593 3.477985 16 6 0 -1.419514 7.883126 5.814513 17 6 0 -2.169801 7.365877 8.062208 18 6 0 -0.873576 7.026026 7.791395 19 6 0 2.812875 4.526003 11.325770 20 6 0 0.072002 6.389154 8.713282 21 6 0 -0.186762 6.321695 10.085607 22 6 0 0.705696 5.710438 10.944432 23 6 0 1.886748 5.156843 10.440910 24 6 0 2.159096 5.225085 9.072429 25 6 0 1.257311 5.836001 8.221106 26 6 0 0.181195 9.636754 2.802572 27 6 0 1.215618 9.197562 1.983107 28 6 0 1.303570 9.659247 0.682827 29 6 0 0.394433 10.553031 0.148335 30 6 0 -0.638785 11.002667 0.958325 31 6 0 -0.723226 10.538861 2.255421 32 1 0 4.028649 12.277078 5.059663 33 1 0 0.081415 12.794389 3.887261 34 1 0 1.035042 7.887696 5.321170 35 1 0 -2.084300 8.956789 4.115805 36 1 0 -2.728262 7.215747 8.969666 37 1 0 -1.085784 6.764735 10.490628 38 1 0 0.500998 5.664330 12.004114 39 1 0 3.072666 4.797801 8.685262 40 1 0 1.460780 5.884302 7.161752 41 1 0 1.945472 8.504550 2.369595 42 1 0 0.500672 10.889579 -0.871972 43 1 0 -1.373825 11.707998 0.599936 44 1 0 -0.910506 10.826684 5.195703 45 1 0 0.187961 9.910934 6.236565 46 1 0 -0.384003 6.452770 3.711904 47 1 0 -2.151538 6.493609 3.618084 48 1 0 -1.181222 7.376845 2.433268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829091 0.000000 3 F 8.625004 5.410432 0.000000 4 O 4.656850 4.216297 4.776671 0.000000 5 N 5.378816 3.434946 5.616182 3.003069 0.000000 6 N 6.179254 4.712085 5.779365 3.122539 1.348208 7 N 7.490984 4.551513 5.739488 4.791093 2.185591 8 N 2.551755 5.222771 7.406992 2.813230 4.511606 9 N 9.329702 12.578288 13.263003 9.037316 10.424276 10 C 7.348651 5.181663 5.817925 4.227502 2.074583 11 C 6.311014 3.328015 5.588894 4.112491 1.344605 12 C 3.966661 2.912362 5.886402 2.415820 1.439876 13 C 3.993770 2.859989 4.866710 1.402351 2.492777 14 C 2.842493 3.063292 5.791089 2.435926 3.824628 15 C 3.753239 3.991298 5.470953 2.900249 5.032948 16 C 1.733293 4.198899 7.108839 2.963856 4.295423 17 C 1.713126 6.228009 9.483276 5.008887 5.941157 18 C 2.539031 6.266521 8.776988 4.119178 5.452599 19 C 8.173694 11.466181 12.351975 8.007622 9.417424 20 C 3.976256 7.542341 9.512576 4.796846 6.225617 21 C 4.691147 8.609370 10.869285 6.120303 7.218741 22 C 6.062009 9.830027 11.688137 7.001328 8.158448 23 C 6.750514 10.111394 11.294016 6.797994 8.233703 24 C 6.282122 9.224395 9.995160 5.635778 7.377918 25 C 4.969773 7.914209 9.033625 4.503988 6.329318 26 C 5.198339 2.365994 3.613904 2.345140 2.879577 27 C 6.351739 3.615600 2.342618 2.632899 3.659288 28 C 7.499931 4.069114 1.341349 4.014317 4.607534 29 C 7.729737 3.612056 2.345132 4.923591 4.944967 30 C 6.817935 2.344418 3.600646 4.775942 4.393529 31 C 5.516395 1.357507 4.053282 3.665505 3.360001 32 H 8.261090 6.232200 6.229436 4.908819 3.112520 33 H 6.238722 2.677966 5.791916 4.642681 2.127133 34 H 4.172389 4.758486 5.715110 0.970468 3.405149 35 H 2.838190 2.351690 6.086714 3.346844 4.021723 36 H 2.445658 7.117589 10.556638 6.066781 6.843585 37 H 4.413758 8.606500 11.378539 6.623432 7.436151 38 H 6.758144 10.679597 12.733512 8.021992 9.000613 39 H 7.104842 9.676320 9.854759 5.813052 7.718802 40 H 4.908874 7.316128 8.025699 3.644938 5.824893 41 H 6.506692 4.498666 2.585753 2.238045 3.911988 42 H 8.753601 4.499092 2.583111 5.962551 5.904932 43 H 7.248965 2.555797 4.497688 5.740230 5.050125 44 H 3.702394 2.318730 6.393020 3.345340 2.052953 45 H 3.616404 3.891721 6.706952 2.579133 2.052930 46 H 4.228215 4.803655 5.417873 2.552691 5.201491 47 H 3.541135 4.577945 6.408556 3.896051 5.934569 48 H 4.646231 3.727221 4.683931 3.257794 5.184093 6 7 8 9 10 6 N 0.000000 7 N 2.260892 0.000000 8 N 4.822404 6.672075 0.000000 9 N 9.773361 11.989266 7.608861 0.000000 10 C 1.318526 1.356297 6.124537 10.821469 0.000000 11 C 2.202711 1.316014 5.755355 11.718474 2.080451 12 C 2.434901 3.585358 3.287473 9.919616 3.462242 13 C 3.212626 4.412424 2.960517 9.977615 4.228650 14 C 4.648254 5.820818 2.465672 10.013753 5.718326 15 C 5.700042 6.886225 3.136605 10.290207 6.731169 16 C 4.954243 6.458879 1.300604 8.866874 6.173874 17 C 6.426343 8.089246 2.300858 7.743881 7.684746 18 C 5.701518 7.599853 1.376120 6.844971 7.008463 19 C 8.845020 11.070682 6.467126 1.158867 9.948419 20 C 6.175029 8.263944 2.455390 5.378911 7.470328 21 C 7.143102 9.194737 3.725385 4.819616 8.395260 22 C 7.890883 10.021673 4.864667 3.500805 9.095993 23 C 7.788633 10.009628 5.071726 2.586678 8.964381 24 C 6.908281 9.160079 4.230999 3.503762 8.100938 25 C 6.047849 8.253861 2.852549 4.823023 7.313156 26 C 3.666693 4.168513 4.417993 11.335177 4.292102 27 C 4.046957 4.522004 5.181521 11.559967 4.496377 28 C 5.021875 4.951600 6.523578 12.887425 5.169349 29 C 5.617368 5.085158 7.186250 13.940723 5.637049 30 C 5.345959 4.762617 6.661578 13.763189 5.468637 31 C 4.422227 4.293352 5.338258 12.521768 4.818352 32 H 2.093362 2.143891 6.849341 10.830894 1.077111 33 H 3.225294 2.145102 6.092637 12.481304 3.138543 34 H 3.441174 5.353389 2.001059 8.161747 4.678456 35 H 5.075270 5.883980 3.315424 10.918078 6.020533 36 H 7.312453 8.950485 3.339674 7.700197 8.550521 37 H 7.507418 9.423935 4.067272 5.621162 8.739667 38 H 8.739411 10.821878 5.822288 3.478930 9.910474 39 H 7.118623 9.376180 4.866743 3.484938 8.244840 40 H 5.548772 7.730630 2.497072 5.636260 6.806077 41 H 3.979539 4.870713 4.937480 10.789134 4.540057 42 H 6.530805 5.772610 8.255026 14.950416 6.406857 43 H 6.101674 5.247190 7.413232 14.648379 6.134215 44 H 3.278207 3.907052 3.767491 10.646632 4.105194 45 H 2.596548 4.192450 2.685309 8.939466 3.798376 46 H 5.619702 7.053525 2.930216 9.537927 6.699491 47 H 6.658082 7.845087 3.443727 10.479588 7.723107 48 H 5.901784 6.797170 4.136769 11.234264 6.777475 11 12 13 14 15 11 C 0.000000 12 C 2.507493 0.000000 13 C 3.426939 1.547504 0.000000 14 C 4.698553 2.530398 1.561129 0.000000 15 C 5.861104 3.896548 2.548969 1.529006 0.000000 16 C 5.369042 2.891661 2.505610 1.499202 2.477742 17 C 7.061219 4.642965 4.775909 3.903956 4.685738 18 C 6.700555 4.260880 4.244031 3.657668 4.329555 19 C 10.726404 8.843480 8.896619 8.886683 9.195269 20 C 7.537185 5.240657 5.257458 4.914583 5.441780 21 C 8.495676 6.283443 6.501598 6.128408 6.734157 22 C 9.452860 7.360951 7.564910 7.320001 7.836869 23 C 9.557486 7.552610 7.597661 7.512108 7.872128 24 C 8.716392 6.711506 6.566822 6.564445 6.804971 25 C 7.673450 5.513198 5.313540 5.206445 5.503916 26 C 3.272108 2.526763 1.516911 2.515673 3.005896 27 C 3.979679 3.630198 2.524335 3.557448 3.574420 28 C 4.563798 4.767141 3.792832 4.698191 4.578833 29 C 4.595427 5.104092 4.332911 5.070866 5.084118 30 C 3.987312 4.385670 3.832032 4.403619 4.703259 31 C 3.276392 3.084968 2.547518 3.130451 3.707531 32 H 3.119892 4.447628 5.127866 6.640191 7.571824 33 H 1.077384 2.827669 3.677449 4.707322 5.882586 34 H 4.652839 2.617252 1.920180 2.505694 3.040660 35 H 4.650627 2.758513 2.158494 1.090113 2.155236 36 H 7.931901 5.586006 5.826712 4.937434 5.690518 37 H 8.646845 6.439127 6.792927 6.298286 7.021391 38 H 10.263971 8.222234 8.525324 8.251443 8.816782 39 H 9.039198 7.172726 6.907014 7.035364 7.137434 40 H 7.155724 5.029436 4.594310 4.575011 4.723084 41 H 4.471112 3.882942 2.718491 3.785191 3.665330 42 H 5.418770 6.151035 5.412202 6.114643 6.041168 43 H 4.457504 5.044656 4.676067 5.090825 5.453512 44 H 2.653067 1.086915 2.180420 2.667936 4.137290 45 H 3.279073 1.087603 2.157068 2.840148 4.205572 46 H 6.161882 4.167621 2.765952 2.155793 1.088097 47 H 6.755831 4.689157 3.499580 2.165697 1.088619 48 H 5.811348 4.236014 2.803077 2.164681 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.425409 0.000000 18 C 2.222775 1.367128 0.000000 19 C 7.717340 6.598695 5.686109 0.000000 20 C 3.586005 2.530527 1.466151 4.220048 0.000000 21 C 4.711686 3.019421 2.496238 3.709493 1.398137 22 C 5.962646 4.395017 3.763843 2.447143 2.416662 23 C 6.306150 5.195540 4.258305 1.427813 2.792237 24 C 5.521381 4.933851 3.752537 2.448201 2.416610 25 C 4.140991 3.756444 2.478203 3.711443 1.397559 26 C 3.835267 6.192564 5.728595 10.280585 6.745022 27 C 4.832323 7.195249 6.543433 10.566932 7.381753 28 C 6.074866 8.472256 7.887050 11.912197 8.757766 29 C 6.521072 8.908571 8.512578 12.927064 9.528911 30 C 5.824400 8.126217 7.909465 12.702167 9.051468 31 C 4.494984 6.773418 6.558172 11.442451 7.717280 32 H 7.039822 8.459076 7.685552 10.040985 7.979451 33 H 5.485216 7.208807 7.030525 11.452445 8.019826 34 H 2.503648 4.249307 3.238411 7.107524 3.831383 35 H 2.116673 4.255868 4.324773 9.777412 5.690271 36 H 3.480403 1.076056 2.205488 6.594706 2.930950 37 H 4.819567 2.726479 2.720141 4.572627 2.154180 38 H 6.850006 5.056387 4.635803 2.664716 3.396908 39 H 6.159554 5.870832 4.619178 2.667142 3.396641 40 H 3.755854 4.023308 2.673798 4.583905 2.142620 41 H 4.855591 7.116031 6.287207 9.838409 6.944577 42 H 7.578586 9.968324 9.584859 13.950853 10.597861 43 H 6.467113 8.670242 8.595824 13.570299 9.808511 44 H 3.050664 4.666890 4.602605 9.546720 5.747204 45 H 2.621852 3.920374 3.444858 7.860513 4.307030 46 H 2.745754 4.790406 4.148559 8.479588 5.022525 47 H 2.700169 4.528954 4.396951 9.376848 5.560223 48 H 3.427233 5.715102 5.378406 10.156609 6.479559 21 22 23 24 25 21 C 0.000000 22 C 1.381194 0.000000 23 C 2.404696 1.398172 0.000000 24 C 2.780672 2.419160 1.396986 0.000000 25 C 2.407823 2.781465 2.405197 1.382456 0.000000 26 C 8.010469 9.054332 9.017911 7.917450 6.705539 27 C 8.711360 9.629403 9.397460 8.181028 7.086217 28 C 10.088242 11.011407 10.762524 9.527809 8.452514 29 C 10.816255 11.836524 11.716781 10.542320 9.389599 30 C 10.267575 11.381460 11.422407 10.346365 9.112497 31 C 8.909775 10.042628 10.138062 9.111289 7.850402 32 H 8.859819 9.423018 9.178415 8.326351 7.691717 33 H 8.965890 10.018769 10.224561 9.407289 8.281552 34 H 5.161882 6.039039 5.864699 4.735498 3.559282 35 H 6.795801 8.059344 8.379485 7.516658 6.144850 36 H 2.916140 4.237655 5.263265 5.278216 4.283554 37 H 1.081002 2.127646 3.379901 3.861484 3.391662 38 H 2.141450 1.080256 2.149756 3.396616 3.861687 39 H 3.860971 3.396955 2.148863 1.080315 2.142152 40 H 3.384470 3.861223 3.385782 2.138433 1.079797 41 H 8.297477 9.103402 8.738233 7.465153 6.467990 42 H 11.891454 12.903214 12.758007 11.564081 10.430495 43 H 10.972663 12.136874 12.263512 11.238008 9.974239 44 H 6.688041 7.863584 8.214859 7.471905 6.225705 45 H 5.276190 6.330578 6.569914 5.821054 4.656929 46 H 6.378101 7.351731 7.219089 6.058860 4.838100 47 H 6.761564 7.902690 8.040251 7.066866 5.765458 48 H 7.788491 8.875657 8.857944 7.737329 6.466817 26 27 28 29 30 26 C 0.000000 27 C 1.390843 0.000000 28 C 2.398656 1.382612 0.000000 29 C 2.816027 2.424465 1.382412 0.000000 30 C 2.437075 2.783414 2.377692 1.387730 0.000000 31 C 1.389658 2.373258 2.711950 2.385199 1.380110 32 H 5.183500 5.182833 5.782369 6.348308 6.342715 33 H 3.340234 4.224853 4.646631 4.370496 3.508222 34 H 3.183016 3.590407 4.972396 5.854282 5.615973 35 H 2.705439 3.936475 4.874058 4.942967 4.030485 36 H 7.235970 8.264006 9.534048 9.935018 9.104299 37 H 8.304212 9.142922 10.501437 11.113292 10.441488 38 H 10.027502 10.649648 12.032249 12.824595 12.320974 39 H 8.147522 8.229545 9.529025 10.638361 10.582097 40 H 5.892426 6.152737 7.500093 8.492476 8.311940 41 H 2.140567 1.078112 2.142557 3.396468 3.861432 42 H 3.895370 3.394929 2.139103 1.079619 2.158967 43 H 3.399962 3.862727 3.372343 2.159775 1.079916 44 H 2.887009 4.182729 5.160533 5.220506 4.249727 45 H 3.444928 4.433609 5.670268 6.125477 5.453000 46 H 3.359180 3.616823 4.722786 5.487908 5.324347 47 H 3.998257 4.617602 5.529445 5.916082 5.449251 48 H 2.664536 3.043435 3.800998 4.218028 3.951744 31 32 33 34 35 31 C 0.000000 32 H 5.784936 0.000000 33 H 2.897888 4.150035 0.000000 34 H 4.418030 5.319469 5.200109 0.000000 35 H 2.795801 7.020209 4.412451 3.510863 0.000000 36 H 7.755278 9.303819 8.052725 5.284458 5.196719 37 H 9.066096 9.275706 9.017956 5.699319 6.814728 38 H 10.967989 10.217542 10.811896 7.063306 8.930256 39 H 9.418674 8.366508 9.793560 5.001648 8.048069 40 H 7.106819 7.202799 7.770086 2.753649 5.593350 41 H 3.357589 5.080164 4.917391 3.149791 4.415068 42 H 3.376613 7.039607 5.143381 6.903032 5.941016 43 H 2.128566 7.028494 3.755592 6.533559 4.520537 44 H 2.960266 5.149505 2.562770 3.526832 2.457739 45 H 4.132077 4.662040 3.720873 2.376759 3.251336 46 H 4.351156 7.430378 6.361092 2.581169 3.053565 47 H 4.501220 8.586115 6.690169 3.872759 2.513862 48 H 3.199958 7.619251 5.749620 3.675972 2.478448 36 37 38 39 40 36 H 0.000000 37 H 2.283522 0.000000 38 H 4.694985 2.453448 0.000000 39 H 6.291114 4.941749 4.287088 0.000000 40 H 4.752827 4.282705 4.941460 2.469766 0.000000 41 H 8.189368 8.841190 10.147773 7.409332 5.483192 42 H 10.990036 12.191795 13.895928 11.621774 9.513954 43 H 9.595165 11.060949 13.042091 11.527992 9.219970 44 H 5.530452 6.675805 8.660063 8.024345 5.823700 45 H 4.820605 5.442246 7.169118 6.360956 4.323170 46 H 5.807042 6.822090 8.376491 6.278675 3.953205 47 H 5.430794 6.959971 8.834542 7.472908 5.096830 48 H 6.718913 8.081141 9.867303 7.989647 5.618401 41 42 43 44 45 41 H 0.000000 42 H 4.275928 0.000000 43 H 4.940800 2.519933 0.000000 44 H 4.640668 6.229933 4.702388 0.000000 45 H 4.474396 7.182397 6.118840 1.768791 0.000000 46 H 3.382018 6.440485 6.187206 4.648654 4.319716 47 H 4.731606 6.820511 6.074858 4.775414 4.899776 48 H 3.324452 5.108099 4.707131 4.427835 4.770884 46 47 48 46 H 0.000000 47 H 1.770494 0.000000 48 H 1.767593 1.767883 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393418 0.0703521 0.0656438 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.7053938674 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.6655713264 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65150.chk" B after Tr= -0.000036 -0.000022 0.000029 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= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2322 102. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 1367 31. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54787844 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 -0.000000275 0.000000614 -0.000000538 2 9 0.000001014 0.000001047 0.000000276 3 9 0.000001062 0.000000742 0.000000399 4 8 0.000000219 -0.000000123 0.000000209 5 7 0.000000631 0.000000127 0.000000622 6 7 0.000000790 -0.000000398 0.000001198 7 7 0.000001226 -0.000000125 0.000001516 8 7 -0.000000557 0.000000044 -0.000000353 9 7 -0.000002231 -0.000002251 -0.000000620 10 6 0.000001019 -0.000000672 0.000000846 11 6 0.000000994 -0.000000125 0.000000959 12 6 0.000000500 -0.000000132 0.000000260 13 6 0.000000205 0.000000607 0.000000107 14 6 0.000000303 0.000000656 -0.000000306 15 6 -0.000000097 0.000000866 -0.000000459 16 6 -0.000000243 0.000000159 -0.000000393 17 6 -0.000000671 0.000000000 -0.000000701 18 6 -0.000000705 -0.000000250 -0.000000497 19 6 -0.000001556 -0.000002069 -0.000000299 20 6 -0.000001013 -0.000000628 -0.000000490 21 6 -0.000001218 -0.000000932 -0.000000650 22 6 -0.000001592 -0.000001238 -0.000000659 23 6 -0.000001718 -0.000001452 -0.000000536 24 6 -0.000001490 -0.000001212 -0.000000645 25 6 -0.000001048 -0.000000883 -0.000000439 26 6 0.000000733 0.000000597 0.000000167 27 6 0.000000757 0.000000478 0.000000325 28 6 0.000000796 0.000000944 0.000000447 29 6 0.000001452 0.000001148 0.000000389 30 6 0.000001305 0.000001204 0.000000482 31 6 0.000000861 0.000001057 0.000000252 32 1 0.000001034 -0.000000804 0.000001426 33 1 0.000001368 0.000000494 0.000000916 34 1 -0.000000141 -0.000000094 -0.000000109 35 1 0.000000251 0.000000941 -0.000000269 36 1 -0.000000822 -0.000000072 -0.000000722 37 1 -0.000001202 -0.000000742 -0.000000596 38 1 -0.000001678 -0.000001522 -0.000000573 39 1 -0.000001371 -0.000001440 -0.000000410 40 1 -0.000000916 -0.000000682 -0.000000426 41 1 0.000000440 0.000000355 0.000000247 42 1 0.000001544 0.000001379 0.000000577 43 1 0.000001494 0.000001528 0.000000476 44 1 0.000000573 0.000000397 0.000000275 45 1 0.000000252 -0.000000151 0.000000285 46 1 -0.000000267 0.000000574 -0.000000598 47 1 -0.000000243 0.000001019 -0.000000843 48 1 0.000000229 0.000001021 -0.000000526 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002251 RMS 0.000000864 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 0.000000053 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 35 DE= -1.18D-11 DEPred=-3.01D-11 R= 3.93D-01 Trust test= 3.93D-01 RLast= 1.85D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 0 1 1 -1 0 0 Eigenvalues --- 0.00161 0.00203 0.00314 0.00390 0.00692 Eigenvalues --- 0.00867 0.01124 0.01350 0.01694 0.01756 Eigenvalues --- 0.01833 0.01866 0.01932 0.02110 0.02124 Eigenvalues --- 0.02183 0.02192 0.02219 0.02229 0.02233 Eigenvalues --- 0.02247 0.02256 0.02265 0.02269 0.02282 Eigenvalues --- 0.02298 0.02310 0.02316 0.02333 0.02400 Eigenvalues --- 0.02501 0.02590 0.02656 0.03742 0.04559 Eigenvalues --- 0.04881 0.05005 0.05369 0.05492 0.05613 Eigenvalues --- 0.05708 0.05992 0.06432 0.06732 0.07311 Eigenvalues --- 0.07552 0.08141 0.08278 0.09516 0.12780 Eigenvalues --- 0.15485 0.15739 0.15893 0.15976 0.15999 Eigenvalues --- 0.15999 0.16000 0.16005 0.16006 0.16011 Eigenvalues --- 0.16035 0.16106 0.16293 0.16699 0.17071 Eigenvalues --- 0.18994 0.19717 0.20834 0.22046 0.22300 Eigenvalues --- 0.22739 0.22981 0.23345 0.23686 0.24042 Eigenvalues --- 0.24417 0.24622 0.24867 0.24997 0.25024 Eigenvalues --- 0.25269 0.25804 0.26024 0.26043 0.27206 Eigenvalues --- 0.29553 0.29764 0.30670 0.30948 0.32523 Eigenvalues --- 0.33685 0.34601 0.34734 0.34985 0.35051 Eigenvalues --- 0.35133 0.35187 0.35451 0.35848 0.35950 Eigenvalues --- 0.35989 0.36015 0.36021 0.36046 0.36190 Eigenvalues --- 0.36456 0.36498 0.36767 0.37243 0.38370 Eigenvalues --- 0.39248 0.40896 0.41552 0.42613 0.42914 Eigenvalues --- 0.43514 0.44278 0.46118 0.46463 0.47129 Eigenvalues --- 0.47174 0.47385 0.47742 0.47959 0.48425 Eigenvalues --- 0.48893 0.49902 0.50452 0.52602 0.52993 Eigenvalues --- 0.53150 0.54058 0.54627 0.56499 0.60617 Eigenvalues --- 0.65828 0.68600 1.29103 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-4.31590255D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.51514 0.48486 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003179 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27545 0.00000 -0.00000 0.00000 -0.00000 3.27545 R2 3.23734 0.00000 0.00000 -0.00000 0.00000 3.23734 R3 2.56532 -0.00000 -0.00000 -0.00000 -0.00000 2.56532 R4 2.53478 0.00000 0.00000 0.00000 0.00000 2.53478 R5 2.65006 0.00000 0.00000 0.00000 0.00000 2.65006 R6 1.83392 -0.00000 -0.00000 -0.00000 -0.00000 1.83392 R7 2.54774 0.00000 0.00000 0.00000 0.00000 2.54774 R8 2.54093 -0.00000 -0.00000 -0.00000 -0.00000 2.54093 R9 2.72097 0.00000 0.00000 0.00000 0.00000 2.72097 R10 2.49165 0.00000 0.00000 -0.00000 0.00000 2.49165 R11 2.56303 -0.00000 0.00000 -0.00000 -0.00000 2.56303 R12 2.48691 -0.00000 -0.00000 0.00000 0.00000 2.48691 R13 2.45779 -0.00000 0.00000 -0.00000 0.00000 2.45779 R14 2.60049 -0.00000 -0.00000 -0.00000 -0.00000 2.60049 R15 2.18994 -0.00000 -0.00000 -0.00000 -0.00000 2.18994 R16 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R17 2.03596 -0.00000 -0.00000 0.00000 -0.00000 2.03596 R18 2.92436 -0.00000 -0.00000 -0.00000 -0.00000 2.92436 R19 2.05397 0.00000 0.00000 0.00000 0.00000 2.05397 R20 2.05527 0.00000 0.00000 -0.00000 0.00000 2.05527 R21 2.95011 -0.00000 0.00000 -0.00000 0.00000 2.95011 R22 2.86655 0.00000 -0.00000 -0.00000 -0.00000 2.86655 R23 2.88940 -0.00000 -0.00000 -0.00000 -0.00000 2.88940 R24 2.83308 0.00000 -0.00000 0.00000 -0.00000 2.83308 R25 2.06002 0.00000 0.00000 0.00000 0.00000 2.06002 R26 2.05621 -0.00000 -0.00000 -0.00000 -0.00000 2.05621 R27 2.05719 0.00000 -0.00000 0.00000 0.00000 2.05719 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58350 -0.00000 -0.00000 0.00000 -0.00000 2.58350 R30 2.03345 0.00000 0.00000 -0.00000 0.00000 2.03345 R31 2.77062 -0.00000 -0.00000 0.00000 -0.00000 2.77062 R32 2.69817 0.00000 0.00000 0.00000 0.00000 2.69818 R33 2.64210 -0.00000 -0.00000 -0.00000 -0.00000 2.64210 R34 2.64100 -0.00000 -0.00000 0.00000 -0.00000 2.64100 R35 2.61008 -0.00000 0.00000 -0.00000 0.00000 2.61008 R36 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 R37 2.64216 0.00000 -0.00000 0.00000 -0.00000 2.64216 R38 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R39 2.63992 0.00000 0.00000 0.00000 0.00000 2.63992 R40 2.61246 -0.00000 -0.00000 0.00000 -0.00000 2.61246 R41 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R42 2.04052 -0.00000 0.00000 -0.00000 0.00000 2.04052 R43 2.62831 -0.00000 -0.00000 -0.00000 -0.00000 2.62831 R44 2.62607 0.00000 0.00000 0.00000 0.00000 2.62607 R45 2.61276 0.00000 0.00000 0.00000 0.00000 2.61276 R46 2.03734 -0.00000 -0.00000 -0.00000 -0.00000 2.03734 R47 2.61238 -0.00000 -0.00000 -0.00000 -0.00000 2.61238 R48 2.62243 0.00000 0.00000 0.00000 0.00000 2.62243 R49 2.04018 -0.00000 -0.00000 -0.00000 -0.00000 2.04018 R50 2.60803 -0.00000 -0.00000 -0.00000 -0.00000 2.60803 R51 2.04074 0.00000 0.00000 0.00000 0.00000 2.04075 A1 1.56128 -0.00000 0.00000 -0.00000 -0.00000 1.56128 A2 1.86094 -0.00000 0.00000 -0.00000 0.00000 1.86094 A3 1.91584 0.00000 0.00000 -0.00000 -0.00000 1.91584 A4 2.12337 0.00000 0.00000 -0.00000 0.00000 2.12337 A5 2.24138 -0.00000 -0.00000 0.00000 -0.00000 2.24138 A6 1.78269 -0.00000 -0.00000 0.00000 -0.00000 1.78269 A7 1.78443 0.00000 0.00000 0.00000 0.00000 1.78443 A8 1.95915 0.00000 -0.00000 0.00000 -0.00000 1.95915 A9 2.01394 -0.00000 0.00000 -0.00000 0.00000 2.01394 A10 2.12032 0.00000 -0.00000 -0.00000 -0.00000 2.12032 A11 2.14890 0.00000 0.00000 0.00000 0.00000 2.14890 A12 1.92785 -0.00000 -0.00000 -0.00000 -0.00000 1.92785 A13 2.13772 0.00000 0.00000 0.00000 0.00000 2.13772 A14 2.21756 -0.00000 -0.00000 -0.00000 -0.00000 2.21756 A15 1.97336 0.00000 0.00000 0.00000 0.00000 1.97336 A16 1.88252 -0.00000 -0.00000 0.00000 -0.00000 1.88252 A17 1.88178 -0.00000 0.00000 -0.00000 -0.00000 1.88178 A18 1.92858 -0.00000 -0.00000 0.00000 -0.00000 1.92858 A19 1.89594 -0.00000 -0.00000 -0.00000 -0.00000 1.89594 A20 1.90001 0.00000 0.00000 0.00000 0.00000 1.90001 A21 1.91750 0.00000 0.00000 -0.00000 -0.00000 1.91750 A22 1.92777 0.00000 -0.00000 -0.00000 -0.00000 1.92777 A23 1.86460 0.00000 0.00000 0.00000 0.00000 1.86460 A24 1.90197 -0.00000 -0.00000 -0.00000 -0.00000 1.90196 A25 1.93874 0.00000 0.00000 0.00000 0.00000 1.93874 A26 1.91326 0.00000 0.00000 -0.00000 0.00000 1.91326 A27 1.93988 0.00000 0.00000 0.00000 0.00000 1.93988 A28 1.91813 -0.00000 -0.00000 0.00000 -0.00000 1.91813 A29 1.87935 -0.00000 -0.00000 -0.00000 -0.00000 1.87935 A30 1.91655 -0.00000 0.00000 -0.00000 0.00000 1.91655 A31 1.91307 0.00000 0.00000 0.00000 0.00000 1.91307 A32 1.89601 0.00000 0.00000 0.00000 0.00000 1.89601 A33 1.91589 0.00000 0.00000 0.00000 0.00000 1.91589 A34 1.92905 0.00000 -0.00000 0.00000 -0.00000 1.92905 A35 1.92775 0.00000 0.00000 0.00000 0.00000 1.92775 A36 1.89987 -0.00000 -0.00000 -0.00000 -0.00000 1.89987 A37 1.89543 -0.00000 -0.00000 -0.00000 -0.00000 1.89542 A38 1.89522 -0.00000 0.00000 0.00000 0.00000 1.89522 A39 1.98525 -0.00000 0.00000 0.00000 0.00000 1.98525 A40 2.14614 0.00000 0.00000 0.00000 0.00000 2.14614 A41 2.15178 -0.00000 -0.00000 -0.00000 -0.00000 2.15178 A42 1.92914 -0.00000 -0.00000 -0.00000 -0.00000 1.92914 A43 2.10859 0.00000 0.00000 0.00000 0.00000 2.10859 A44 2.24521 -0.00000 -0.00000 -0.00000 -0.00000 2.24521 A45 1.98990 0.00000 0.00000 -0.00000 0.00000 1.98990 A46 2.08527 -0.00000 0.00000 -0.00000 0.00000 2.08527 A47 2.20796 0.00000 -0.00000 0.00000 -0.00000 2.20796 A48 2.11620 -0.00000 -0.00000 0.00000 -0.00000 2.11620 A49 2.09149 -0.00000 -0.00000 -0.00000 -0.00000 2.09149 A50 2.07549 0.00000 0.00000 0.00000 0.00000 2.07549 A51 2.10841 -0.00000 -0.00000 0.00000 -0.00000 2.10841 A52 2.09659 -0.00000 -0.00000 0.00000 -0.00000 2.09659 A53 2.07805 0.00000 0.00000 -0.00000 0.00000 2.07806 A54 2.09106 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 0.000199 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-2.038436D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901152 8.086282 6.690734 2 9 0 -1.728369 11.014384 3.034128 3 9 0 2.309231 9.219939 -0.088457 4 8 0 1.183023 8.321560 4.465790 5 7 0 1.082106 11.276533 4.991512 6 7 0 2.353302 11.065663 5.388074 7 7 0 2.189119 12.999834 4.228909 8 7 0 -0.473192 7.322540 6.508630 9 7 0 3.562762 4.013001 12.045126 10 6 0 2.973051 12.125784 4.907901 11 6 0 1.006472 12.426894 4.299479 12 6 0 0.044188 10.308589 5.234526 13 6 0 0.064048 9.132852 4.228538 14 6 0 -1.251570 8.307419 4.386444 15 6 0 -1.243539 7.077582 3.477986 16 6 0 -1.419510 7.883122 5.814511 17 6 0 -2.169791 7.365895 8.062213 18 6 0 -0.873570 7.026030 7.791394 19 6 0 2.812864 4.525979 11.325766 20 6 0 0.072005 6.389152 8.713280 21 6 0 -0.186735 6.321742 10.085613 22 6 0 0.705719 5.710478 10.944437 23 6 0 1.886741 5.156827 10.440906 24 6 0 2.159066 5.225022 9.072418 25 6 0 1.257285 5.835946 8.221096 26 6 0 0.181199 9.636755 2.802572 27 6 0 1.215628 9.197571 1.983111 28 6 0 1.303580 9.659256 0.682831 29 6 0 0.394439 10.553035 0.148336 30 6 0 -0.638785 11.002663 0.958324 31 6 0 -0.723226 10.538856 2.255419 32 1 0 4.028626 12.277110 5.059666 33 1 0 0.081389 12.794390 3.887261 34 1 0 1.035047 7.887699 5.321171 35 1 0 -2.084296 8.956776 4.115796 36 1 0 -2.728248 7.215772 8.969674 37 1 0 -1.085732 6.764827 10.490638 38 1 0 0.501041 5.664407 12.004124 39 1 0 3.072613 4.797695 8.685245 40 1 0 1.460734 5.884211 7.161737 41 1 0 1.945485 8.504565 2.369602 42 1 0 0.500679 10.889584 -0.871970 43 1 0 -1.373828 11.707989 0.599933 44 1 0 -0.910518 10.826676 5.195702 45 1 0 0.187955 9.910935 6.236565 46 1 0 -0.383985 6.452763 3.711916 47 1 0 -2.151518 6.493598 3.618078 48 1 0 -1.181192 7.376831 2.433268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829075 0.000000 3 F 8.625004 5.410432 0.000000 4 O 4.656846 4.216297 4.776672 0.000000 5 N 5.378791 3.434944 5.616182 3.003071 0.000000 6 N 6.179233 4.712083 5.779362 3.122542 1.348209 7 N 7.490957 4.551509 5.739484 4.791095 2.185591 8 N 2.551755 5.222771 7.406993 2.813233 4.511613 9 N 9.329700 12.578295 13.263008 9.037321 10.424299 10 C 7.348628 5.181659 5.817919 4.227504 2.074583 11 C 6.310986 3.328011 5.588893 4.112493 1.344604 12 C 3.966638 2.912362 5.886402 2.415820 1.439876 13 C 3.993762 2.859989 4.866710 1.402351 2.492777 14 C 2.842494 3.063291 5.791090 2.435926 3.824628 15 C 3.753252 3.991300 5.470958 2.900248 5.032948 16 C 1.733293 4.198895 7.108840 2.963857 4.295421 17 C 1.713126 6.227998 9.483276 5.008883 5.941138 18 C 2.539030 6.266517 8.776988 4.119176 5.452594 19 C 8.173693 11.466187 12.351979 8.007626 9.417445 20 C 3.976255 7.542339 9.512576 4.796846 6.225620 21 C 4.691147 8.609353 10.869273 6.120287 7.218710 22 C 6.062009 9.830014 11.688127 7.001316 8.158427 23 C 6.750512 10.111397 11.294019 6.797997 8.233719 24 C 6.282120 9.224413 9.995176 5.635798 7.377968 25 C 4.969770 7.914227 9.033641 4.504011 6.329366 26 C 5.198332 2.365994 3.613904 2.345140 2.879576 27 C 6.351736 3.615600 2.342618 2.632899 3.659288 28 C 7.499928 4.069114 1.341349 4.014318 4.607534 29 C 7.729732 3.612056 2.345132 4.923592 4.944966 30 C 6.817926 2.344418 3.600646 4.775942 4.393527 31 C 5.516384 1.357507 4.053282 3.665505 3.359999 32 H 8.261068 6.232196 6.229428 4.908821 3.112520 33 H 6.238693 2.677962 5.791918 4.642683 2.127133 34 H 4.172385 4.758486 5.715110 0.970468 3.405155 35 H 2.838190 2.351688 6.086713 3.346844 4.021722 36 H 2.445659 7.117577 10.556638 6.066776 6.843562 37 H 4.413759 8.606466 11.378515 6.623402 7.436087 38 H 6.758144 10.679576 12.733494 8.021972 9.000573 39 H 7.104839 9.676351 9.854788 5.813086 7.718880 40 H 4.908870 7.316160 8.025730 3.644985 5.824977 41 H 6.506692 4.498666 2.585754 2.238046 3.911988 42 H 8.753596 4.499093 2.583111 5.962552 5.904931 43 H 7.248955 2.555797 4.497688 5.740231 5.050123 44 H 3.702365 2.318731 6.393021 3.345339 2.052953 45 H 3.616380 3.891722 6.706951 2.579131 2.052930 46 H 4.228223 4.803660 5.417888 2.552693 5.201494 47 H 3.541159 4.577943 6.408558 3.896053 5.934569 48 H 4.646246 3.727227 4.683929 3.257786 5.184091 6 7 8 9 10 6 N 0.000000 7 N 2.260892 0.000000 8 N 4.822415 6.672083 0.000000 9 N 9.773392 11.989299 7.608861 0.000000 10 C 1.318526 1.356297 6.124547 10.821506 0.000000 11 C 2.202711 1.316015 5.755361 11.718501 2.080451 12 C 2.434902 3.585358 3.287478 9.919630 3.462243 13 C 3.212626 4.412423 2.960520 9.977621 4.228650 14 C 4.648255 5.820817 2.465671 10.013752 5.718326 15 C 5.700043 6.886224 3.136597 10.290193 6.731168 16 C 4.954243 6.458875 1.300604 8.866873 6.173873 17 C 6.426326 8.089226 2.300858 7.743879 7.684728 18 C 5.701517 7.599849 1.376120 6.844970 7.008461 19 C 8.845047 11.070711 6.467126 1.158867 9.948451 20 C 6.175036 8.263950 2.455389 5.378910 7.470336 21 C 7.143070 9.194703 3.725381 4.819616 8.395228 22 C 7.890862 10.021651 4.864664 3.500805 9.095972 23 C 7.788655 10.009650 5.071725 2.586678 8.964406 24 C 6.908344 9.160141 4.231001 3.503762 8.101005 25 C 6.047910 8.253917 2.852552 4.823023 7.313219 26 C 3.666691 4.168510 4.417995 11.335183 4.292099 27 C 4.046955 4.522002 5.181523 11.559972 4.496373 28 C 5.021873 4.951596 6.523580 12.887430 5.169343 29 C 5.617364 5.085153 7.186252 13.940729 5.637042 30 C 5.345955 4.762611 6.661578 13.763196 5.468631 31 C 4.422225 4.293347 5.338259 12.521775 4.818347 32 H 2.093362 2.143891 6.849352 10.830936 1.077111 33 H 3.225294 2.145101 6.092641 12.481327 3.138543 34 H 3.441181 5.353395 2.001061 8.161752 4.678463 35 H 5.075271 5.883977 3.315424 10.918079 6.020532 36 H 7.312433 8.950459 3.339673 7.700192 8.550499 37 H 7.507350 9.423864 4.067265 5.621163 8.739596 38 H 8.739369 10.821832 5.822284 3.478930 9.910429 39 H 7.118720 9.376277 4.866747 3.484937 8.244945 40 H 5.548874 7.730725 2.497079 5.636261 6.806182 41 H 3.979537 4.870711 4.937483 10.789138 4.540054 42 H 6.530801 5.772604 8.255027 14.950421 6.406850 43 H 6.101670 5.247183 7.413232 14.648386 6.134208 44 H 3.278207 3.907052 3.767494 10.646644 4.105195 45 H 2.596548 4.192450 2.685316 8.939481 3.798377 46 H 5.619706 7.053530 2.930201 9.537905 6.699496 47 H 6.658084 7.845085 3.443721 10.479575 7.723107 48 H 5.901780 6.797167 4.136760 11.234245 6.777470 11 12 13 14 15 11 C 0.000000 12 C 2.507493 0.000000 13 C 3.426939 1.547503 0.000000 14 C 4.698551 2.530397 1.561129 0.000000 15 C 5.861104 3.896547 2.548969 1.529006 0.000000 16 C 5.369038 2.891657 2.505609 1.499202 2.477742 17 C 7.061198 4.642947 4.775902 3.903956 4.685744 18 C 6.700550 4.260875 4.244028 3.657667 4.329553 19 C 10.726426 8.843492 8.896624 8.886681 9.195256 20 C 7.537187 5.240657 5.257458 4.914581 5.441773 21 C 8.495644 6.283416 6.501582 6.128402 6.734156 22 C 9.452838 7.360933 7.564898 7.319997 7.836866 23 C 9.557503 7.552619 7.597665 7.512106 7.872116 24 C 8.716443 6.711541 6.566842 6.564447 6.804951 25 C 7.673498 5.513233 5.313561 5.206447 5.503896 26 C 3.272106 2.526763 1.516911 2.515673 3.005899 27 C 3.979678 3.630198 2.524335 3.557449 3.574424 28 C 4.563796 4.767141 3.792832 4.698191 4.578837 29 C 4.595424 5.104092 4.332911 5.070867 5.084123 30 C 3.987308 4.385670 3.832032 4.403618 4.703263 31 C 3.276389 3.084968 2.547518 3.130451 3.707535 32 H 3.119893 4.447628 5.127866 6.640191 7.571824 33 H 1.077384 2.827669 3.677449 4.707321 5.882587 34 H 4.652844 2.617254 1.920180 2.505693 3.040654 35 H 4.650624 2.758514 2.158494 1.090114 2.155236 36 H 7.931875 5.585986 5.826705 4.937435 5.690526 37 H 8.646778 6.439075 6.792897 6.298276 7.021397 38 H 10.263929 8.222202 8.525305 8.251437 8.816782 39 H 9.039278 7.172780 6.907046 7.035369 7.137408 40 H 7.155806 5.029499 4.594350 4.575017 4.723055 41 H 4.471112 3.882941 2.718491 3.785192 3.665334 42 H 5.418767 6.151035 5.412202 6.114643 6.041173 43 H 4.457500 5.044655 4.676066 5.090824 5.453516 44 H 2.653067 1.086915 2.180420 2.667934 4.137289 45 H 3.279074 1.087603 2.157068 2.840148 4.205570 46 H 6.161887 4.167622 2.765955 2.155793 1.088097 47 H 6.755828 4.689157 3.499580 2.165697 1.088619 48 H 5.811347 4.236013 2.803074 2.164681 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.425409 0.000000 18 C 2.222775 1.367128 0.000000 19 C 7.717340 6.598694 5.686109 0.000000 20 C 3.586005 2.530527 1.466151 4.220048 0.000000 21 C 4.711683 3.019423 2.496238 3.709493 1.398137 22 C 5.962644 4.395018 3.763842 2.447143 2.416661 23 C 6.306149 5.195538 4.258304 1.427813 2.792237 24 C 5.521382 4.933848 3.752536 2.448201 2.416609 25 C 4.140992 3.756440 2.478202 3.711443 1.397559 26 C 3.835266 6.192558 5.728592 10.280590 6.745022 27 C 4.832324 7.195247 6.543432 10.566936 7.381753 28 C 6.074867 8.472254 7.887049 11.912201 8.757766 29 C 6.521071 8.908567 8.512576 12.927069 9.528911 30 C 5.824399 8.126211 7.909462 12.702172 9.051467 31 C 4.494982 6.773410 6.558169 11.442457 7.717280 32 H 7.039822 8.459059 7.685552 10.041022 7.979461 33 H 5.485211 7.208786 7.030518 11.452464 8.019827 34 H 2.503648 4.249303 3.238409 7.107528 3.831383 35 H 2.116673 4.255869 4.324773 9.777413 5.690272 36 H 3.480403 1.076056 2.205488 6.594702 2.930948 37 H 4.819561 2.726485 2.720139 4.572628 2.154179 38 H 6.850002 5.056389 4.635803 2.664717 3.396908 39 H 6.159557 5.870828 4.619178 2.667142 3.396641 40 H 3.755858 4.023301 2.673797 4.583905 2.142620 41 H 4.855593 7.116031 6.287208 9.838413 6.944578 42 H 7.578585 9.968320 9.584857 13.950857 10.597861 43 H 6.467110 8.670234 8.595820 13.570305 9.808510 44 H 3.050657 4.666868 4.602597 9.546730 5.747202 45 H 2.621849 3.920354 3.444852 7.860525 4.307031 46 H 2.745751 4.790407 4.148551 8.479566 5.022511 47 H 2.700173 4.528970 4.396954 9.376837 5.560221 48 H 3.427233 5.715109 5.378402 10.156592 6.479550 21 22 23 24 25 21 C 0.000000 22 C 1.381194 0.000000 23 C 2.404696 1.398172 0.000000 24 C 2.780672 2.419160 1.396986 0.000000 25 C 2.407824 2.781465 2.405197 1.382456 0.000000 26 C 8.010454 9.054321 9.017914 7.917469 6.705558 27 C 8.711347 9.629392 9.397463 8.181045 7.086235 28 C 10.088228 11.011396 10.762526 9.527825 8.452531 29 C 10.816241 11.836513 11.716784 10.542337 9.389616 30 C 10.267560 11.381449 11.422410 10.346383 9.112514 31 C 8.909759 10.042616 10.138065 9.111307 7.850420 32 H 8.859787 9.422998 9.178444 8.326427 7.691785 33 H 8.965859 10.018749 10.224575 9.407334 8.281594 34 H 5.161868 6.039028 5.864702 4.735517 3.559304 35 H 6.795797 8.059341 8.379485 7.516662 6.144854 36 H 2.916145 4.237657 5.263261 5.278208 4.283546 37 H 1.081002 2.127647 3.379901 3.861484 3.391662 38 H 2.141451 1.080256 2.149756 3.396617 3.861688 39 H 3.860971 3.396955 2.148863 1.080315 2.142152 40 H 3.384470 3.861223 3.385782 2.138434 1.079798 41 H 8.297464 9.103392 8.738235 7.465170 6.468009 42 H 11.891440 12.903203 12.758010 11.564098 10.430511 43 H 10.972647 12.136862 12.263515 11.238025 9.974256 44 H 6.688014 7.863565 8.214866 7.471935 6.225735 45 H 5.276160 6.330558 6.569924 5.821092 4.656969 46 H 6.378094 7.351721 7.219069 6.058831 4.838072 47 H 6.761577 7.902697 8.040242 7.066841 5.765434 48 H 7.788488 8.875650 8.857929 7.737307 6.466796 26 27 28 29 30 26 C 0.000000 27 C 1.390843 0.000000 28 C 2.398656 1.382612 0.000000 29 C 2.816027 2.424465 1.382412 0.000000 30 C 2.437074 2.783414 2.377692 1.387731 0.000000 31 C 1.389658 2.373258 2.711950 2.385199 1.380110 32 H 5.183496 5.182828 5.782362 6.348300 6.342708 33 H 3.340235 4.224854 4.646632 4.370496 3.508220 34 H 3.183017 3.590407 4.972396 5.854282 5.615973 35 H 2.705438 3.936474 4.874057 4.942965 4.030482 36 H 7.235964 8.264003 9.534045 9.935013 9.104292 37 H 8.304182 9.142895 10.501410 11.113264 10.441458 38 H 10.027483 10.649629 12.032230 12.824576 12.320954 39 H 8.147553 8.229575 9.529055 10.638391 10.582127 40 H 5.892462 6.152772 7.500126 8.492508 8.311971 41 H 2.140567 1.078112 2.142557 3.396468 3.861432 42 H 3.895370 3.394929 2.139103 1.079619 2.158967 43 H 3.399962 3.862728 3.372343 2.159775 1.079916 44 H 2.887010 4.182730 5.160533 5.220507 4.249728 45 H 3.444928 4.433608 5.670267 6.125476 5.453000 46 H 3.359188 3.616836 4.722799 5.487921 5.324358 47 H 3.998257 4.617604 5.529446 5.916083 5.449250 48 H 2.664536 3.043432 3.800998 4.218032 3.951749 31 32 33 34 35 31 C 0.000000 32 H 5.784931 0.000000 33 H 2.897886 4.150035 0.000000 34 H 4.418031 5.319476 5.200113 0.000000 35 H 2.795799 7.020208 4.412449 3.510863 0.000000 36 H 7.755270 9.303798 8.052699 5.284453 5.196720 37 H 9.066065 9.275634 9.017893 5.699292 6.814719 38 H 10.967969 10.217495 10.811856 7.063289 8.930251 39 H 9.418704 8.366626 9.793631 5.001679 8.048076 40 H 7.106853 7.202911 7.770158 2.753698 5.593358 41 H 3.357589 5.080159 4.917393 3.149791 4.415068 42 H 3.376613 7.039598 5.143381 6.903032 5.941014 43 H 2.128565 7.028487 3.755589 6.533559 4.520535 44 H 2.960267 5.149505 2.562771 3.526833 2.457739 45 H 4.132077 4.662041 3.720874 2.376761 3.251339 46 H 4.351164 7.430382 6.361097 2.581162 3.053565 47 H 4.501219 8.586115 6.690166 3.872757 2.513859 48 H 3.199963 7.619245 5.749622 3.675961 2.478451 36 37 38 39 40 36 H 0.000000 37 H 2.283538 0.000000 38 H 4.694991 2.453449 0.000000 39 H 6.291104 4.941749 4.287088 0.000000 40 H 4.752816 4.282704 4.941461 2.469767 0.000000 41 H 8.189367 8.841165 10.147756 7.409363 5.483229 42 H 10.990032 12.191767 13.895908 11.621803 9.513985 43 H 9.595157 11.060918 13.042071 11.528022 9.220001 44 H 5.530428 6.675753 8.660031 8.024392 5.823752 45 H 4.820583 5.442188 7.169083 6.361014 4.323241 46 H 5.807045 6.822090 8.376484 6.278640 3.953164 47 H 5.430813 6.959997 8.834557 7.472872 5.096787 48 H 6.718923 8.081144 9.867299 7.989620 5.618372 41 42 43 44 45 41 H 0.000000 42 H 4.275929 0.000000 43 H 4.940800 2.519933 0.000000 44 H 4.640669 6.229934 4.702389 0.000000 45 H 4.474394 7.182397 6.118840 1.768791 0.000000 46 H 3.382030 6.440498 6.187216 4.648654 4.319713 47 H 4.731609 6.820511 6.074856 4.775411 4.899776 48 H 3.324447 5.108103 4.707139 4.427837 4.770882 46 47 48 46 H 0.000000 47 H 1.770494 0.000000 48 H 1.767593 1.767883 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393423 0.0703519 0.0656439 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.7055629290 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.6657403812 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65150.chk" B after Tr= 0.000014 0.000011 -0.000014 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2407 1384. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2407 1384. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54787844 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 -0.000000313 0.000000517 -0.000000586 2 9 0.000000988 0.000001055 0.000000251 3 9 0.000001001 0.000000762 0.000000457 4 8 0.000000112 -0.000000027 0.000000103 5 7 0.000000791 -0.000000057 0.000000767 6 7 0.000000630 -0.000000475 0.000000859 7 7 0.000001321 -0.000000160 0.000001304 8 7 -0.000000463 -0.000000013 -0.000000392 9 7 -0.000002067 -0.000002299 -0.000000495 10 6 0.000000967 -0.000000556 0.000001205 11 6 0.000001069 0.000000034 0.000000972 12 6 0.000000500 0.000000143 0.000000351 13 6 0.000000324 0.000000334 0.000000104 14 6 0.000000122 0.000000652 -0.000000303 15 6 -0.000000069 0.000000845 -0.000000541 16 6 -0.000000185 0.000000334 -0.000000404 17 6 -0.000000717 0.000000036 -0.000000640 18 6 -0.000000690 -0.000000232 -0.000000536 19 6 -0.000002163 -0.000001743 -0.000000801 20 6 -0.000001000 -0.000000678 -0.000000523 21 6 -0.000001237 -0.000000946 -0.000000529 22 6 -0.000001348 -0.000001436 -0.000000641 23 6 -0.000001477 -0.000001571 -0.000000452 24 6 -0.000001390 -0.000001254 -0.000000261 25 6 -0.000001013 -0.000000872 -0.000000442 26 6 0.000000686 0.000000640 0.000000217 27 6 0.000000698 0.000000550 0.000000294 28 6 0.000001003 0.000000836 0.000000394 29 6 0.000001315 0.000001181 0.000000459 30 6 0.000001289 0.000001257 0.000000425 31 6 0.000000964 0.000000997 0.000000291 32 1 0.000000989 -0.000000821 0.000001402 33 1 0.000001296 0.000000438 0.000000921 34 1 -0.000000134 -0.000000117 -0.000000063 35 1 0.000000306 0.000000902 -0.000000267 36 1 -0.000000855 -0.000000047 -0.000000744 37 1 -0.000001220 -0.000000796 -0.000000614 38 1 -0.000001722 -0.000001524 -0.000000662 39 1 -0.000001445 -0.000001351 -0.000000424 40 1 -0.000000906 -0.000000638 -0.000000422 41 1 0.000000451 0.000000304 0.000000239 42 1 0.000001542 0.000001386 0.000000556 43 1 0.000001520 0.000001521 0.000000463 44 1 0.000000595 0.000000370 0.000000323 45 1 0.000000220 -0.000000140 0.000000291 46 1 -0.000000247 0.000000572 -0.000000578 47 1 -0.000000219 0.000001035 -0.000000835 48 1 0.000000181 0.000001052 -0.000000494 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002299 RMS 0.000000861 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 0.000000047 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 36 DE= -2.50D-11 DEPred=-2.04D-11 R= 1.23D+00 Trust test= 1.23D+00 RLast= 9.08D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 0 1 1 -1 0 0 Eigenvalues --- 0.00125 0.00177 0.00330 0.00382 0.00699 Eigenvalues --- 0.00872 0.01123 0.01350 0.01695 0.01766 Eigenvalues --- 0.01836 0.01868 0.01932 0.02110 0.02124 Eigenvalues --- 0.02183 0.02191 0.02219 0.02230 0.02232 Eigenvalues --- 0.02249 0.02256 0.02266 0.02269 0.02282 Eigenvalues --- 0.02298 0.02310 0.02316 0.02333 0.02400 Eigenvalues --- 0.02502 0.02590 0.02656 0.03753 0.04557 Eigenvalues --- 0.04955 0.05013 0.05375 0.05500 0.05613 Eigenvalues --- 0.05708 0.05986 0.06456 0.06745 0.07424 Eigenvalues --- 0.07665 0.08157 0.08328 0.09524 0.12784 Eigenvalues --- 0.15536 0.15750 0.15897 0.15978 0.15999 Eigenvalues --- 0.16000 0.16000 0.16003 0.16006 0.16012 Eigenvalues --- 0.16036 0.16134 0.16337 0.16718 0.17081 Eigenvalues --- 0.19006 0.19704 0.20874 0.22047 0.22323 Eigenvalues --- 0.22717 0.22982 0.23394 0.23689 0.24062 Eigenvalues --- 0.24424 0.24621 0.24880 0.24997 0.25026 Eigenvalues --- 0.25275 0.25844 0.26048 0.26107 0.27248 Eigenvalues --- 0.29606 0.29804 0.30662 0.30970 0.32546 Eigenvalues --- 0.33691 0.34620 0.34749 0.34985 0.35054 Eigenvalues --- 0.35133 0.35189 0.35459 0.35851 0.35950 Eigenvalues --- 0.35993 0.36015 0.36027 0.36045 0.36193 Eigenvalues --- 0.36456 0.36499 0.36773 0.37249 0.38426 Eigenvalues --- 0.39282 0.40884 0.41508 0.42609 0.42914 Eigenvalues --- 0.43544 0.44328 0.46120 0.46568 0.47184 Eigenvalues --- 0.47233 0.47406 0.47777 0.47965 0.48435 Eigenvalues --- 0.48909 0.50026 0.50459 0.52686 0.53029 Eigenvalues --- 0.53158 0.54106 0.54639 0.56544 0.60666 Eigenvalues --- 0.65951 0.68788 1.29108 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-4.37705071D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.47512 0.52488 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001731 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27545 0.00000 0.00000 0.00000 0.00000 3.27545 R2 3.23734 0.00000 -0.00000 0.00000 -0.00000 3.23734 R3 2.56532 -0.00000 0.00000 -0.00000 0.00000 2.56532 R4 2.53478 -0.00000 -0.00000 0.00000 -0.00000 2.53478 R5 2.65006 0.00000 -0.00000 0.00000 -0.00000 2.65006 R6 1.83392 -0.00000 0.00000 -0.00000 -0.00000 1.83392 R7 2.54774 -0.00000 -0.00000 0.00000 -0.00000 2.54774 R8 2.54093 -0.00000 0.00000 -0.00000 0.00000 2.54093 R9 2.72097 -0.00000 -0.00000 0.00000 0.00000 2.72097 R10 2.49165 -0.00000 -0.00000 0.00000 -0.00000 2.49165 R11 2.56303 0.00000 0.00000 -0.00000 0.00000 2.56303 R12 2.48691 0.00000 -0.00000 0.00000 -0.00000 2.48691 R13 2.45779 -0.00000 -0.00000 -0.00000 -0.00000 2.45779 R14 2.60049 0.00000 0.00000 -0.00000 0.00000 2.60049 R15 2.18994 0.00000 0.00000 -0.00000 0.00000 2.18994 R16 2.03545 0.00000 -0.00000 0.00000 0.00000 2.03545 R17 2.03596 0.00000 0.00000 -0.00000 -0.00000 2.03596 R18 2.92436 -0.00000 0.00000 -0.00000 0.00000 2.92436 R19 2.05397 0.00000 -0.00000 0.00000 -0.00000 2.05397 R20 2.05527 0.00000 -0.00000 -0.00000 -0.00000 2.05527 R21 2.95011 -0.00000 -0.00000 -0.00000 -0.00000 2.95011 R22 2.86655 0.00000 0.00000 0.00000 0.00000 2.86655 R23 2.88940 -0.00000 0.00000 -0.00000 0.00000 2.88940 R24 2.83308 0.00000 0.00000 0.00000 0.00000 2.83308 R25 2.06002 0.00000 -0.00000 0.00000 0.00000 2.06002 R26 2.05621 -0.00000 0.00000 -0.00000 -0.00000 2.05621 R27 2.05719 -0.00000 -0.00000 0.00000 0.00000 2.05719 R28 2.05700 0.00000 -0.00000 0.00000 -0.00000 2.05700 R29 2.58350 0.00000 0.00000 -0.00000 0.00000 2.58350 R30 2.03345 0.00000 -0.00000 0.00000 -0.00000 2.03345 R31 2.77062 0.00000 0.00000 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0.00000 2.04018 R50 2.60803 -0.00000 0.00000 -0.00000 0.00000 2.60803 R51 2.04075 0.00000 -0.00000 0.00000 -0.00000 2.04075 A1 1.56128 0.00000 0.00000 -0.00000 -0.00000 1.56128 A2 1.86094 -0.00000 -0.00000 -0.00000 -0.00000 1.86094 A3 1.91584 0.00000 0.00000 0.00000 0.00000 1.91584 A4 2.12337 -0.00000 -0.00000 0.00000 0.00000 2.12337 A5 2.24138 0.00000 0.00000 -0.00000 -0.00000 2.24138 A6 1.78269 0.00000 0.00000 -0.00000 0.00000 1.78269 A7 1.78443 0.00000 -0.00000 0.00000 0.00000 1.78443 A8 1.95915 0.00000 0.00000 0.00000 0.00000 1.95915 A9 2.01394 -0.00000 -0.00000 -0.00000 -0.00000 2.01394 A10 2.12032 0.00000 0.00000 0.00000 0.00000 2.12032 A11 2.14890 0.00000 -0.00000 -0.00000 -0.00000 2.14890 A12 1.92785 -0.00000 0.00000 -0.00000 -0.00000 1.92785 A13 2.13772 0.00000 -0.00000 0.00000 -0.00000 2.13772 A14 2.21756 -0.00000 0.00000 -0.00000 0.00000 2.21756 A15 1.97336 -0.00000 -0.00000 0.00000 -0.00000 1.97336 A16 1.88252 0.00000 0.00000 -0.00000 0.00000 1.88252 A17 1.88178 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000109 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.590540D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901158 8.086272 6.690732 2 9 0 -1.728365 11.014390 3.034133 3 9 0 2.309221 9.219931 -0.088462 4 8 0 1.183020 8.321555 4.465788 5 7 0 1.082115 11.276528 4.991511 6 7 0 2.353311 11.065653 5.388069 7 7 0 2.189133 12.999825 4.228907 8 7 0 -0.473193 7.322544 6.508632 9 7 0 3.562768 4.013017 12.045130 10 6 0 2.973063 12.125772 4.907896 11 6 0 1.006484 12.426890 4.299480 12 6 0 0.044193 10.308588 5.234527 13 6 0 0.064048 9.132851 4.228537 14 6 0 -1.251573 8.307423 4.386446 15 6 0 -1.243549 7.077587 3.477986 16 6 0 -1.419512 7.883124 5.814512 17 6 0 -2.169797 7.365885 8.062210 18 6 0 -0.873573 7.026027 7.791395 19 6 0 2.812869 4.525992 11.325769 20 6 0 0.072003 6.389153 8.713281 21 6 0 -0.186750 6.321716 10.085610 22 6 0 0.705706 5.710456 10.944434 23 6 0 1.886744 5.156836 10.440909 24 6 0 2.159082 5.225056 9.072425 25 6 0 1.257299 5.835976 8.221102 26 6 0 0.181198 9.636755 2.802572 27 6 0 1.215623 9.197566 1.983108 28 6 0 1.303574 9.659252 0.682829 29 6 0 0.394435 10.553034 0.148336 30 6 0 -0.638785 11.002666 0.958326 31 6 0 -0.723226 10.538859 2.255421 32 1 0 4.028638 12.277094 5.059658 33 1 0 0.081401 12.794390 3.887264 34 1 0 1.035045 7.887696 5.321170 35 1 0 -2.084297 8.956783 4.115800 36 1 0 -2.728256 7.215758 8.969669 37 1 0 -1.085761 6.764777 10.490633 38 1 0 0.501017 5.664365 12.004119 39 1 0 3.072642 4.797753 8.685255 40 1 0 1.460759 5.884261 7.161746 41 1 0 1.945478 8.504557 2.369597 42 1 0 0.500675 10.889583 -0.871970 43 1 0 -1.373826 11.707996 0.599936 44 1 0 -0.910511 10.826679 5.195704 45 1 0 0.187961 9.910933 6.236565 46 1 0 -0.383995 6.452765 3.711911 47 1 0 -2.151529 6.493605 3.618080 48 1 0 -1.181205 7.376838 2.433268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829083 0.000000 3 F 8.625004 5.410432 0.000000 4 O 4.656849 4.216297 4.776672 0.000000 5 N 5.378805 3.434944 5.616182 3.003070 0.000000 6 N 6.179246 4.712082 5.779362 3.122541 1.348208 7 N 7.490971 4.551508 5.739486 4.791095 2.185591 8 N 2.551755 5.222770 7.406993 2.813232 4.511610 9 N 9.329701 12.578290 13.263008 9.037318 10.424287 10 C 7.348642 5.181658 5.817920 4.227503 2.074583 11 C 6.310999 3.328011 5.588895 4.112493 1.344604 12 C 3.966650 2.912362 5.886402 2.415820 1.439876 13 C 3.993767 2.859989 4.866710 1.402351 2.492777 14 C 2.842494 3.063291 5.791090 2.435926 3.824628 15 C 3.753245 3.991299 5.470956 2.900248 5.032948 16 C 1.733293 4.198896 7.108840 2.963857 4.295422 17 C 1.713126 6.228003 9.483277 5.008886 5.941149 18 C 2.539031 6.266518 8.776988 4.119178 5.452597 19 C 8.173694 11.466183 12.351979 8.007624 9.417434 20 C 3.976255 7.542339 9.512577 4.796846 6.225619 21 C 4.691147 8.609361 10.869280 6.120296 7.218727 22 C 6.062009 9.830020 11.688133 7.001323 8.158439 23 C 6.750513 10.111394 11.294019 6.797996 8.233711 24 C 6.282121 9.224403 9.995169 5.635788 7.377942 25 C 4.969772 7.914216 9.033634 4.503999 6.329340 26 C 5.198336 2.365994 3.613904 2.345140 2.879576 27 C 6.351738 3.615600 2.342618 2.632899 3.659288 28 C 7.499929 4.069114 1.341349 4.014318 4.607534 29 C 7.729734 3.612056 2.345132 4.923592 4.944966 30 C 6.817930 2.344418 3.600646 4.775942 4.393527 31 C 5.516389 1.357507 4.053282 3.665506 3.359999 32 H 8.261081 6.232195 6.229429 4.908820 3.112520 33 H 6.238707 2.677962 5.791920 4.642684 2.127133 34 H 4.172388 4.758486 5.715111 0.970468 3.405153 35 H 2.838190 2.351689 6.086713 3.346844 4.021722 36 H 2.445659 7.117583 10.556639 6.066779 6.843575 37 H 4.413758 8.606483 11.378529 6.623419 7.436122 38 H 6.758144 10.679586 12.733505 8.021983 9.000595 39 H 7.104841 9.676334 9.854774 5.813068 7.718839 40 H 4.908872 7.316142 8.025714 3.644960 5.824932 41 H 6.506692 4.498666 2.585754 2.238046 3.911988 42 H 8.753598 4.499093 2.583111 5.962552 5.904931 43 H 7.248959 2.555797 4.497688 5.740231 5.050122 44 H 3.702379 2.318731 6.393022 3.345339 2.052953 45 H 3.616394 3.891722 6.706951 2.579131 2.052930 46 H 4.228217 4.803659 5.417883 2.552693 5.201494 47 H 3.541147 4.577943 6.408557 3.896053 5.934569 48 H 4.646238 3.727225 4.683929 3.257789 5.184091 6 7 8 9 10 6 N 0.000000 7 N 2.260892 0.000000 8 N 4.822411 6.672079 0.000000 9 N 9.773378 11.989284 7.608861 0.000000 10 C 1.318526 1.356297 6.124543 10.821490 0.000000 11 C 2.202711 1.316015 5.755358 11.718487 2.080451 12 C 2.434902 3.585358 3.287475 9.919622 3.462243 13 C 3.212626 4.412423 2.960518 9.977618 4.228649 14 C 4.648254 5.820817 2.465671 10.013753 5.718325 15 C 5.700042 6.886224 3.136601 10.290200 6.731168 16 C 4.954244 6.458877 1.300604 8.866873 6.173875 17 C 6.426338 8.089237 2.300858 7.743880 7.684740 18 C 5.701520 7.599852 1.376120 6.844970 7.008464 19 C 8.845035 11.070698 6.467126 1.158867 9.948438 20 C 6.175035 8.263948 2.455389 5.378910 7.470335 21 C 7.143090 9.194723 3.725383 4.819616 8.395249 22 C 7.890876 10.021664 4.864666 3.500805 9.095987 23 C 7.788645 10.009639 5.071725 2.586678 8.964395 24 C 6.908312 9.160109 4.231000 3.503762 8.100972 25 C 6.047879 8.253888 2.852550 4.823023 7.313187 26 C 3.666691 4.168511 4.417994 11.335180 4.292099 27 C 4.046955 4.522003 5.181522 11.559971 4.496373 28 C 5.021872 4.951598 6.523579 12.887428 5.169343 29 C 5.617364 5.085154 7.186251 13.940726 5.637042 30 C 5.345954 4.762611 6.661578 13.763193 5.468631 31 C 4.422224 4.293347 5.338258 12.521771 4.818347 32 H 2.093362 2.143891 6.849348 10.830919 1.077111 33 H 3.225294 2.145101 6.092638 12.481314 3.138543 34 H 3.441178 5.353393 2.001060 8.161750 4.678461 35 H 5.075270 5.883977 3.315424 10.918078 6.020532 36 H 7.312447 8.950473 3.339673 7.700194 8.550513 37 H 7.507390 9.423904 4.067269 5.621162 8.739637 38 H 8.739395 10.821859 5.822286 3.478930 9.910457 39 H 7.118669 9.376226 4.866745 3.484937 8.244891 40 H 5.548820 7.730675 2.497076 5.636260 6.806127 41 H 3.979537 4.870713 4.937482 10.789137 4.540054 42 H 6.530800 5.772605 8.255027 14.950419 6.406850 43 H 6.101669 5.247183 7.413232 14.648382 6.134208 44 H 3.278207 3.907052 3.767491 10.646635 4.105195 45 H 2.596549 4.192450 2.685312 8.939472 3.798377 46 H 5.619705 7.053529 2.930208 9.537916 6.699494 47 H 6.658083 7.845085 3.443725 10.479584 7.723107 48 H 5.901780 6.797168 4.136764 11.234254 6.777470 11 12 13 14 15 11 C 0.000000 12 C 2.507493 0.000000 13 C 3.426939 1.547503 0.000000 14 C 4.698552 2.530397 1.561129 0.000000 15 C 5.861104 3.896547 2.548969 1.529006 0.000000 16 C 5.369040 2.891659 2.505610 1.499202 2.477742 17 C 7.061209 4.642957 4.775906 3.903956 4.685740 18 C 6.700552 4.260877 4.244030 3.657668 4.329554 19 C 10.726414 8.843485 8.896621 8.886682 9.195263 20 C 7.537186 5.240656 5.257458 4.914582 5.441777 21 C 8.495661 6.283430 6.501590 6.128405 6.734156 22 C 9.452850 7.360942 7.564904 7.319999 7.836867 23 C 9.557494 7.552613 7.597662 7.512107 7.872123 24 C 8.716415 6.711521 6.566831 6.564446 6.804962 25 C 7.673472 5.513213 5.313549 5.206446 5.503907 26 C 3.272107 2.526763 1.516911 2.515673 3.005898 27 C 3.979680 3.630198 2.524335 3.557449 3.574422 28 C 4.563798 4.767141 3.792832 4.698191 4.578835 29 C 4.595425 5.104092 4.332911 5.070866 5.084121 30 C 3.987309 4.385670 3.832032 4.403618 4.703262 31 C 3.276390 3.084968 2.547518 3.130451 3.707533 32 H 3.119893 4.447628 5.127865 6.640190 7.571823 33 H 1.077384 2.827669 3.677450 4.707321 5.882587 34 H 4.652843 2.617252 1.920180 2.505693 3.040656 35 H 4.650625 2.758514 2.158494 1.090114 2.155236 36 H 7.931888 5.585997 5.826709 4.937435 5.690521 37 H 8.646814 6.439103 6.792913 6.298281 7.021393 38 H 10.263952 8.222218 8.525315 8.251440 8.816782 39 H 9.039235 7.172749 6.907029 7.035366 7.137422 40 H 7.155762 5.029464 4.594328 4.575014 4.723071 41 H 4.471114 3.882942 2.718491 3.785192 3.665332 42 H 5.418768 6.151035 5.412202 6.114643 6.041171 43 H 4.457500 5.044655 4.676066 5.090824 5.453515 44 H 2.653067 1.086915 2.180420 2.667934 4.137289 45 H 3.279073 1.087603 2.157068 2.840148 4.205571 46 H 6.161886 4.167622 2.765954 2.155793 1.088097 47 H 6.755829 4.689157 3.499580 2.165697 1.088619 48 H 5.811347 4.236014 2.803075 2.164681 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.425409 0.000000 18 C 2.222775 1.367128 0.000000 19 C 7.717340 6.598694 5.686109 0.000000 20 C 3.586005 2.530527 1.466151 4.220048 0.000000 21 C 4.711685 3.019422 2.496238 3.709493 1.398137 22 C 5.962645 4.395017 3.763842 2.447143 2.416661 23 C 6.306150 5.195539 4.258304 1.427813 2.792237 24 C 5.521381 4.933849 3.752537 2.448201 2.416610 25 C 4.140991 3.756442 2.478203 3.711443 1.397559 26 C 3.835267 6.192561 5.728594 10.280587 6.745022 27 C 4.832323 7.195249 6.543433 10.566935 7.381753 28 C 6.074866 8.472255 7.887050 11.912200 8.757767 29 C 6.521072 8.908569 8.512577 12.927067 9.528911 30 C 5.824399 8.126214 7.909464 12.702169 9.051467 31 C 4.494983 6.773414 6.558170 11.442454 7.717280 32 H 7.039823 8.459071 7.685555 10.041007 7.979459 33 H 5.485213 7.208796 7.030521 11.452453 8.019825 34 H 2.503648 4.249305 3.238411 7.107526 3.831383 35 H 2.116673 4.255869 4.324773 9.777412 5.690271 36 H 3.480403 1.076056 2.205488 6.594703 2.930949 37 H 4.819564 2.726481 2.720140 4.572628 2.154180 38 H 6.850004 5.056388 4.635803 2.664716 3.396908 39 H 6.159556 5.870830 4.619178 2.667142 3.396641 40 H 3.755856 4.023305 2.673798 4.583905 2.142620 41 H 4.855592 7.116031 6.287208 9.838412 6.944578 42 H 7.578585 9.968322 9.584858 13.950855 10.597862 43 H 6.467111 8.670238 8.595822 13.570301 9.808510 44 H 3.050659 4.666878 4.602600 9.546722 5.747201 45 H 2.621852 3.920366 3.444855 7.860517 4.307029 46 H 2.745751 4.790404 4.148554 8.479577 5.022517 47 H 2.700172 4.528962 4.396953 9.376845 5.560223 48 H 3.427233 5.715105 5.378404 10.156600 6.479554 21 22 23 24 25 21 C 0.000000 22 C 1.381194 0.000000 23 C 2.404696 1.398172 0.000000 24 C 2.780672 2.419160 1.396986 0.000000 25 C 2.407823 2.781465 2.405197 1.382456 0.000000 26 C 8.010462 9.054327 9.017912 7.917459 6.705548 27 C 8.711355 9.629399 9.397462 8.181037 7.086226 28 C 10.088236 11.011402 10.762526 9.527817 8.452523 29 C 10.816249 11.836519 11.716783 10.542328 9.389607 30 C 10.267568 11.381455 11.422408 10.346373 9.112505 31 C 8.909767 10.042622 10.138063 9.111297 7.850410 32 H 8.859809 9.423014 9.178433 8.326390 7.691752 33 H 8.965874 10.018759 10.224566 9.407309 8.281571 34 H 5.161876 6.039035 5.864701 4.735507 3.559292 35 H 6.795799 8.059342 8.379485 7.516660 6.144852 36 H 2.916142 4.237655 5.263262 5.278212 4.283550 37 H 1.081002 2.127647 3.379901 3.861484 3.391662 38 H 2.141450 1.080256 2.149756 3.396616 3.861687 39 H 3.860971 3.396955 2.148863 1.080315 2.142152 40 H 3.384470 3.861223 3.385782 2.138434 1.079797 41 H 8.297472 9.103398 8.738235 7.465162 6.468000 42 H 11.891447 12.903209 12.758009 11.564089 10.430503 43 H 10.972655 12.136868 12.263513 11.238016 9.974247 44 H 6.688026 7.863573 8.214860 7.471917 6.225717 45 H 5.276175 6.330568 6.569917 5.821070 4.656946 46 H 6.378096 7.351725 7.219079 6.058846 4.838086 47 H 6.761571 7.902694 8.040248 7.066856 5.765449 48 H 7.788489 8.875653 8.857936 7.737318 6.466806 26 27 28 29 30 26 C 0.000000 27 C 1.390843 0.000000 28 C 2.398656 1.382612 0.000000 29 C 2.816027 2.424465 1.382412 0.000000 30 C 2.437074 2.783414 2.377692 1.387731 0.000000 31 C 1.389658 2.373258 2.711950 2.385199 1.380110 32 H 5.183496 5.182828 5.782362 6.348299 6.342707 33 H 3.340236 4.224856 4.646634 4.370498 3.508222 34 H 3.183016 3.590407 4.972396 5.854282 5.615973 35 H 2.705438 3.936474 4.874057 4.942965 4.030483 36 H 7.235968 8.264005 9.534047 9.935016 9.104295 37 H 8.304198 9.142910 10.501425 11.113279 10.441474 38 H 10.027493 10.649640 12.032241 12.824587 12.320964 39 H 8.147536 8.229560 9.529040 10.638376 10.582111 40 H 5.892443 6.152754 7.500109 8.492491 8.311954 41 H 2.140567 1.078112 2.142557 3.396468 3.861432 42 H 3.895370 3.394929 2.139103 1.079619 2.158967 43 H 3.399962 3.862727 3.372343 2.159775 1.079916 44 H 2.887010 4.182730 5.160534 5.220507 4.249728 45 H 3.444928 4.433608 5.670267 6.125477 5.453000 46 H 3.359186 3.616832 4.722795 5.487917 5.324355 47 H 3.998257 4.617602 5.529445 5.916082 5.449250 48 H 2.664536 3.043432 3.800997 4.218030 3.951747 31 32 33 34 35 31 C 0.000000 32 H 5.784930 0.000000 33 H 2.897888 4.150035 0.000000 34 H 4.418031 5.319474 5.200112 0.000000 35 H 2.795799 7.020208 4.412449 3.510863 0.000000 36 H 7.755274 9.303813 8.052711 5.284456 5.196720 37 H 9.066082 9.275678 9.017925 5.699308 6.814723 38 H 10.967979 10.217525 10.811876 7.063299 8.930254 39 H 9.418688 8.366566 9.793592 5.001662 8.048073 40 H 7.106835 7.202853 7.770119 2.753672 5.593353 41 H 3.357589 5.080160 4.917395 3.149792 4.415068 42 H 3.376613 7.039597 5.143384 6.903033 5.941014 43 H 2.128565 7.028486 3.755591 6.533559 4.520535 44 H 2.960267 5.149506 2.562770 3.526832 2.457738 45 H 4.132077 4.662042 3.720873 2.376759 3.251339 46 H 4.351162 7.430381 6.361097 2.581165 3.053565 47 H 4.501219 8.586115 6.690167 3.872759 2.513860 48 H 3.199962 7.619246 5.749622 3.675965 2.478450 36 37 38 39 40 36 H 0.000000 37 H 2.283529 0.000000 38 H 4.694987 2.453448 0.000000 39 H 6.291109 4.941749 4.287088 0.000000 40 H 4.752822 4.282704 4.941461 2.469766 0.000000 41 H 8.189368 8.841180 10.147766 7.409348 5.483210 42 H 10.990034 12.191782 13.895919 11.621788 9.513969 43 H 9.595161 11.060934 13.042081 11.528006 9.219984 44 H 5.530439 6.675779 8.660046 8.024364 5.823722 45 H 4.820596 5.442219 7.169101 6.360981 4.323200 46 H 5.807042 6.822088 8.376486 6.278659 3.953185 47 H 5.430803 6.959984 8.834550 7.472894 5.096812 48 H 6.718917 8.081142 9.867300 7.989633 5.618387 41 42 43 44 45 41 H 0.000000 42 H 4.275928 0.000000 43 H 4.940800 2.519933 0.000000 44 H 4.640669 6.229934 4.702389 0.000000 45 H 4.474394 7.182397 6.118840 1.768791 0.000000 46 H 3.382026 6.440494 6.187213 4.648654 4.319715 47 H 4.731607 6.820510 6.074857 4.775412 4.899776 48 H 3.324448 5.108101 4.707136 4.427836 4.770883 46 47 48 46 H 0.000000 47 H 1.770494 0.000000 48 H 1.767593 1.767883 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393421 0.0703520 0.0656438 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.7055173395 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.6656947934 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65150.chk" B after Tr= -0.000008 -0.000006 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 1367 31. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 3.57D-15 for 2410 2175. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54787844 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 -0.000000237 0.000000507 -0.000000573 2 9 0.000000994 0.000001039 0.000000249 3 9 0.000001042 0.000000753 0.000000429 4 8 0.000000138 -0.000000044 0.000000066 5 7 0.000000577 0.000000091 0.000000663 6 7 0.000000806 -0.000000582 0.000000994 7 7 0.000001133 -0.000000225 0.000001315 8 7 -0.000000440 -0.000000051 -0.000000400 9 7 -0.000002104 -0.000002295 -0.000000523 10 6 0.000000986 -0.000000480 0.000001134 11 6 0.000001199 0.000000101 0.000000941 12 6 0.000000428 0.000000004 0.000000333 13 6 0.000000274 0.000000453 0.000000096 14 6 0.000000173 0.000000655 -0.000000288 15 6 -0.000000089 0.000000847 -0.000000547 16 6 -0.000000294 0.000000373 -0.000000468 17 6 -0.000000643 0.000000037 -0.000000660 18 6 -0.000000771 -0.000000246 -0.000000382 19 6 -0.000001762 -0.000001999 -0.000000432 20 6 -0.000001054 -0.000000638 -0.000000572 21 6 -0.000001230 -0.000000905 -0.000000590 22 6 -0.000001610 -0.000001269 -0.000000561 23 6 -0.000001642 -0.000001477 -0.000000544 24 6 -0.000001384 -0.000001249 -0.000000603 25 6 -0.000001072 -0.000000872 -0.000000439 26 6 0.000000706 0.000000629 0.000000203 27 6 0.000000687 0.000000551 0.000000309 28 6 0.000000924 0.000000882 0.000000416 29 6 0.000001339 0.000001169 0.000000454 30 6 0.000001295 0.000001236 0.000000446 31 6 0.000000968 0.000001001 0.000000286 32 1 0.000001002 -0.000000829 0.000001416 33 1 0.000001369 0.000000412 0.000000956 34 1 -0.000000132 -0.000000138 -0.000000030 35 1 0.000000307 0.000000895 -0.000000261 36 1 -0.000000841 -0.000000043 -0.000000756 37 1 -0.000001184 -0.000000765 -0.000000602 38 1 -0.000001681 -0.000001507 -0.000000601 39 1 -0.000001390 -0.000001432 -0.000000425 40 1 -0.000000908 -0.000000678 -0.000000446 41 1 0.000000465 0.000000307 0.000000246 42 1 0.000001542 0.000001383 0.000000564 43 1 0.000001514 0.000001517 0.000000464 44 1 0.000000630 0.000000373 0.000000318 45 1 0.000000233 -0.000000137 0.000000306 46 1 -0.000000237 0.000000562 -0.000000575 47 1 -0.000000220 0.000001038 -0.000000833 48 1 0.000000193 0.000001044 -0.000000494 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002295 RMS 0.000000860 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 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 37 DE= 1.73D-11 DEPred=-1.59D-11 R=-1.09D+00 Trust test=-1.09D+00 RLast= 4.79D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 0 1 1 -1 0 0 Eigenvalues --- 0.00153 0.00210 0.00310 0.00381 0.00689 Eigenvalues --- 0.00863 0.01125 0.01353 0.01694 0.01758 Eigenvalues --- 0.01831 0.01866 0.01932 0.02110 0.02124 Eigenvalues --- 0.02183 0.02192 0.02219 0.02229 0.02233 Eigenvalues --- 0.02247 0.02256 0.02267 0.02269 0.02282 Eigenvalues --- 0.02299 0.02310 0.02316 0.02333 0.02400 Eigenvalues --- 0.02501 0.02591 0.02655 0.03743 0.04557 Eigenvalues --- 0.04870 0.05004 0.05368 0.05487 0.05614 Eigenvalues --- 0.05708 0.05996 0.06410 0.06730 0.07267 Eigenvalues --- 0.07527 0.08136 0.08266 0.09519 0.12780 Eigenvalues --- 0.15470 0.15730 0.15897 0.15977 0.15998 Eigenvalues --- 0.15999 0.16000 0.16004 0.16006 0.16010 Eigenvalues --- 0.16035 0.16099 0.16312 0.16699 0.17070 Eigenvalues --- 0.18995 0.19711 0.20873 0.22047 0.22288 Eigenvalues --- 0.22742 0.22985 0.23308 0.23689 0.24031 Eigenvalues --- 0.24425 0.24621 0.24869 0.24998 0.25023 Eigenvalues --- 0.25286 0.25784 0.26001 0.26051 0.27225 Eigenvalues --- 0.29551 0.29761 0.30659 0.30934 0.32553 Eigenvalues --- 0.33698 0.34598 0.34733 0.34986 0.35051 Eigenvalues --- 0.35133 0.35204 0.35457 0.35849 0.35950 Eigenvalues --- 0.35990 0.36016 0.36024 0.36045 0.36192 Eigenvalues --- 0.36458 0.36497 0.36780 0.37253 0.38355 Eigenvalues --- 0.39233 0.40975 0.41516 0.42617 0.42913 Eigenvalues --- 0.43493 0.44260 0.46120 0.46479 0.47141 Eigenvalues --- 0.47180 0.47403 0.47766 0.47973 0.48428 Eigenvalues --- 0.48893 0.49935 0.50471 0.52618 0.53002 Eigenvalues --- 0.53180 0.54138 0.54621 0.56502 0.60624 Eigenvalues --- 0.65756 0.68596 1.29049 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-2.15763281D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.53140392D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004235 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27545 -0.00000 0.00000 -0.00000 -0.00000 3.27545 R2 3.23734 -0.00000 0.00000 0.00000 0.00000 3.23734 R3 2.56532 -0.00000 0.00000 -0.00000 -0.00000 2.56532 R4 2.53478 0.00000 0.00000 0.00000 0.00000 2.53478 R5 2.65006 0.00000 0.00000 0.00000 0.00000 2.65006 R6 1.83392 0.00000 0.00000 -0.00000 -0.00000 1.83392 R7 2.54774 0.00000 0.00000 0.00000 0.00000 2.54775 R8 2.54093 -0.00000 0.00000 -0.00000 -0.00000 2.54093 R9 2.72097 0.00000 0.00000 0.00000 0.00000 2.72097 R10 2.49165 0.00000 0.00000 0.00000 0.00000 2.49165 R11 2.56303 0.00000 0.00000 -0.00000 -0.00000 2.56303 R12 2.48691 -0.00000 0.00000 -0.00000 -0.00000 2.48691 R13 2.45779 0.00000 0.00000 0.00000 0.00000 2.45779 R14 2.60049 0.00000 0.00000 -0.00000 -0.00000 2.60049 R15 2.18994 0.00000 0.00000 -0.00000 -0.00000 2.18994 R16 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R17 2.03596 -0.00000 0.00000 -0.00000 -0.00000 2.03596 R18 2.92436 -0.00000 0.00000 -0.00000 -0.00000 2.92436 R19 2.05397 -0.00000 0.00000 0.00000 0.00000 2.05397 R20 2.05527 0.00000 0.00000 0.00000 0.00000 2.05527 R21 2.95011 -0.00000 0.00000 0.00000 0.00000 2.95011 R22 2.86655 -0.00000 0.00000 -0.00000 -0.00000 2.86655 R23 2.88940 -0.00000 0.00000 -0.00000 -0.00000 2.88940 R24 2.83308 0.00000 0.00000 -0.00000 -0.00000 2.83308 R25 2.06002 -0.00000 0.00000 -0.00000 -0.00000 2.06002 R26 2.05621 0.00000 0.00000 -0.00000 -0.00000 2.05621 R27 2.05719 -0.00000 0.00000 -0.00000 -0.00000 2.05719 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58350 -0.00000 0.00000 -0.00000 -0.00000 2.58350 R30 2.03345 -0.00000 0.00000 0.00000 0.00000 2.03345 R31 2.77062 -0.00000 0.00000 -0.00000 -0.00000 2.77062 R32 2.69817 0.00000 0.00000 0.00000 0.00000 2.69818 R33 2.64210 0.00000 0.00000 -0.00000 -0.00000 2.64210 R34 2.64100 0.00000 0.00000 0.00000 0.00000 2.64100 R35 2.61008 -0.00000 0.00000 0.00000 0.00000 2.61008 R36 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 R37 2.64216 0.00000 0.00000 0.00000 0.00000 2.64216 R38 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R39 2.63992 0.00000 0.00000 0.00000 0.00000 2.63992 R40 2.61246 -0.00000 0.00000 -0.00000 -0.00000 2.61246 R41 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R42 2.04052 0.00000 0.00000 0.00000 0.00000 2.04052 R43 2.62831 -0.00000 0.00000 -0.00000 -0.00000 2.62831 R44 2.62607 -0.00000 0.00000 0.00000 0.00000 2.62607 R45 2.61276 0.00000 0.00000 0.00000 0.00000 2.61276 R46 2.03734 -0.00000 0.00000 -0.00000 -0.00000 2.03734 R47 2.61238 -0.00000 0.00000 -0.00000 -0.00000 2.61238 R48 2.62243 0.00000 0.00000 0.00000 0.00000 2.62243 R49 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60803 -0.00000 0.00000 -0.00000 -0.00000 2.60803 R51 2.04075 0.00000 0.00000 0.00000 0.00000 2.04075 A1 1.56128 0.00000 0.00000 0.00000 0.00000 1.56128 A2 1.86094 0.00000 0.00000 0.00000 0.00000 1.86094 A3 1.91584 0.00000 0.00000 -0.00000 -0.00000 1.91584 A4 2.12337 0.00000 0.00000 0.00000 0.00000 2.12337 A5 2.24138 -0.00000 0.00000 -0.00000 -0.00000 2.24138 A6 1.78269 -0.00000 0.00000 -0.00000 -0.00000 1.78269 A7 1.78443 0.00000 0.00000 0.00000 0.00000 1.78443 A8 1.95915 0.00000 0.00000 -0.00000 -0.00000 1.95915 A9 2.01394 0.00000 0.00000 0.00000 0.00000 2.01394 A10 2.12032 -0.00000 0.00000 -0.00000 -0.00000 2.12032 A11 2.14890 0.00000 0.00000 0.00000 0.00000 2.14890 A12 1.92785 0.00000 0.00000 0.00000 0.00000 1.92785 A13 2.13772 0.00000 0.00000 0.00000 0.00000 2.13772 A14 2.21756 -0.00000 0.00000 -0.00000 -0.00000 2.21756 A15 1.97336 0.00000 0.00000 0.00000 0.00000 1.97336 A16 1.88252 -0.00000 0.00000 -0.00000 -0.00000 1.88252 A17 1.88178 -0.00000 0.00000 0.00000 0.00000 1.88178 A18 1.92858 -0.00000 0.00000 -0.00000 -0.00000 1.92858 A19 1.89594 -0.00000 0.00000 0.00000 0.00000 1.89594 A20 1.90001 0.00000 0.00000 0.00000 0.00000 1.90001 A21 1.91750 0.00000 0.00000 0.00000 0.00000 1.91750 A22 1.92777 0.00000 0.00000 -0.00000 -0.00000 1.92777 A23 1.86460 -0.00000 0.00000 0.00000 0.00000 1.86460 A24 1.90197 -0.00000 0.00000 -0.00000 -0.00000 1.90196 A25 1.93874 0.00000 0.00000 -0.00000 -0.00000 1.93874 A26 1.91326 0.00000 0.00000 0.00000 0.00000 1.91326 A27 1.93988 0.00000 0.00000 0.00000 0.00000 1.93988 A28 1.91813 -0.00000 0.00000 -0.00000 -0.00000 1.91813 A29 1.87935 -0.00000 0.00000 0.00000 0.00000 1.87935 A30 1.91655 0.00000 0.00000 0.00000 0.00000 1.91655 A31 1.91307 0.00000 0.00000 0.00000 0.00000 1.91307 A32 1.89601 0.00000 0.00000 0.00000 0.00000 1.89601 A33 1.91589 -0.00000 0.00000 0.00000 0.00000 1.91589 A34 1.92905 -0.00000 0.00000 -0.00000 -0.00000 1.92905 A35 1.92775 0.00000 0.00000 0.00000 0.00000 1.92775 A36 1.89987 0.00000 0.00000 -0.00000 -0.00000 1.89987 A37 1.89543 -0.00000 0.00000 -0.00000 -0.00000 1.89542 A38 1.89522 -0.00000 0.00000 0.00000 0.00000 1.89522 A39 1.98525 -0.00000 0.00000 0.00000 0.00000 1.98525 A40 2.14614 0.00000 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A59 2.09222 -0.00000 0.00000 0.00000 0.00000 2.09223 A60 2.09169 -0.00000 0.00000 -0.00000 -0.00000 2.09169 A61 2.09049 -0.00000 0.00000 -0.00000 -0.00000 2.09049 A62 2.10100 0.00000 0.00000 0.00000 0.00000 2.10100 A63 2.10747 0.00000 0.00000 -0.00000 -0.00000 2.10747 A64 2.08015 0.00000 0.00000 -0.00000 -0.00000 2.08015 A65 2.09555 -0.00000 0.00000 0.00000 0.00000 2.09555 A66 2.10180 0.00000 0.00000 0.00000 0.00000 2.10181 A67 2.13590 -0.00000 0.00000 -0.00000 -0.00000 2.13590 A68 2.04547 0.00000 0.00000 0.00000 0.00000 2.04547 A69 2.08975 -0.00000 0.00000 -0.00000 -0.00000 2.08975 A70 2.08893 0.00000 0.00000 -0.00000 -0.00000 2.08893 A71 2.10449 0.00000 0.00000 0.00000 0.00000 2.10449 A72 2.07042 -0.00000 0.00000 -0.00000 -0.00000 2.07042 A73 2.07429 -0.00000 0.00000 -0.00000 -0.00000 2.07429 A74 2.13847 0.00000 0.00000 0.00000 0.00000 2.13847 A75 2.06400 -0.00000 0.00000 -0.00000 -0.00000 2.06400 A76 2.09697 0.00000 0.00000 -0.00000 -0.00000 2.09697 A77 2.12219 0.00000 0.00000 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-0.00351 0.00000 0.00000 -0.00000 -0.00000 -0.00351 D104 3.13152 -0.00000 0.00000 -0.00000 -0.00000 3.13152 D105 0.03078 -0.00000 0.00000 -0.00000 -0.00000 0.03077 D106 -3.13430 -0.00000 0.00000 -0.00000 -0.00000 -3.13430 D107 -3.11498 -0.00000 0.00000 0.00000 0.00000 -3.11498 D108 0.00313 -0.00000 0.00000 0.00000 0.00000 0.00313 D109 -3.14026 -0.00000 0.00000 -0.00000 -0.00000 -3.14026 D110 -0.00066 -0.00000 0.00000 0.00000 0.00000 -0.00066 D111 0.00795 0.00000 0.00000 0.00000 0.00000 0.00795 D112 -3.13564 0.00000 0.00000 0.00000 0.00000 -3.13564 D113 -3.13826 0.00000 0.00000 0.00000 0.00000 -3.13826 D114 -0.00363 0.00000 0.00000 0.00000 0.00000 -0.00363 D115 0.00534 -0.00000 0.00000 -0.00000 -0.00000 0.00533 D116 3.13996 -0.00000 0.00000 -0.00000 -0.00000 3.13996 D117 -0.00564 0.00000 0.00000 0.00000 0.00000 -0.00564 D118 3.13151 0.00000 0.00000 -0.00000 -0.00000 3.13151 D119 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D120 -0.00302 0.00000 0.00000 -0.00000 -0.00000 -0.00302 D121 3.11986 -0.00000 0.00000 -0.00000 -0.00000 3.11986 D122 0.00151 -0.00000 0.00000 -0.00000 -0.00000 0.00151 D123 -0.01739 0.00000 0.00000 -0.00000 -0.00000 -0.01739 D124 -3.13574 -0.00000 0.00000 -0.00000 -0.00000 -3.13574 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000267 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-1.536284D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901145 8.086289 6.690734 2 9 0 -1.728373 11.014375 3.034127 3 9 0 2.309243 9.219954 -0.088452 4 8 0 1.183028 8.321563 4.465792 5 7 0 1.082095 11.276538 4.991513 6 7 0 2.353294 11.065676 5.388070 7 7 0 2.189095 12.999848 4.228911 8 7 0 -0.473189 7.322533 6.508627 9 7 0 3.562750 4.012980 12.045125 10 6 0 2.973035 12.125801 4.907898 11 6 0 1.006452 12.426901 4.299484 12 6 0 0.044183 10.308588 5.234527 13 6 0 0.064051 9.132851 4.228538 14 6 0 -1.251564 8.307413 4.386441 15 6 0 -1.243525 7.077575 3.477985 16 6 0 -1.419506 7.883118 5.814508 17 6 0 -2.169784 7.365904 8.062214 18 6 0 -0.873566 7.026031 7.791394 19 6 0 2.812856 4.525963 11.325765 20 6 0 0.072007 6.389151 8.713280 21 6 0 -0.186713 6.321781 10.085618 22 6 0 0.705738 5.710512 10.944442 23 6 0 1.886736 5.156817 10.440906 24 6 0 2.159041 5.224972 9.072411 25 6 0 1.257265 5.835902 8.221089 26 6 0 0.181203 9.636756 2.802573 27 6 0 1.215635 9.197578 1.983113 28 6 0 1.303588 9.659265 0.682835 29 6 0 0.394444 10.553040 0.148339 30 6 0 -0.638784 11.002662 0.958324 31 6 0 -0.723226 10.538853 2.255419 32 1 0 4.028609 12.277134 5.059660 33 1 0 0.081365 12.794393 3.887269 34 1 0 1.035053 7.887700 5.321172 35 1 0 -2.084292 8.956766 4.115789 36 1 0 -2.728240 7.215785 8.969677 37 1 0 -1.085691 6.764903 10.490646 38 1 0 0.501076 5.664472 12.004134 39 1 0 3.072571 4.797612 8.685235 40 1 0 1.460697 5.884137 7.161726 41 1 0 1.945496 8.504575 2.369605 42 1 0 0.500685 10.889591 -0.871967 43 1 0 -1.373830 11.707985 0.599933 44 1 0 -0.910526 10.826669 5.195703 45 1 0 0.187953 9.910933 6.236566 46 1 0 -0.383972 6.452757 3.711922 47 1 0 -2.151505 6.493589 3.618072 48 1 0 -1.181171 7.376822 2.433267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829064 0.000000 3 F 8.625004 5.410432 0.000000 4 O 4.656843 4.216297 4.776673 0.000000 5 N 5.378776 3.434941 5.616180 3.003074 0.000000 6 N 6.179223 4.712078 5.779353 3.122543 1.348209 7 N 7.490939 4.551502 5.739482 4.791100 2.185591 8 N 2.551755 5.222771 7.406995 2.813235 4.511618 9 N 9.329699 12.578299 13.263014 9.037325 10.424316 10 C 7.348615 5.181652 5.817910 4.227507 2.074583 11 C 6.310966 3.328006 5.588895 4.112498 1.344604 12 C 3.966624 2.912362 5.886401 2.415820 1.439876 13 C 3.993756 2.859988 4.866710 1.402351 2.492778 14 C 2.842495 3.063289 5.791092 2.435926 3.824628 15 C 3.753260 3.991301 5.470962 2.900246 5.032948 16 C 1.733293 4.198891 7.108842 2.963858 4.295419 17 C 1.713126 6.227989 9.483277 5.008881 5.941126 18 C 2.539030 6.266512 8.776989 4.119176 5.452591 19 C 8.173691 11.466190 12.351985 8.007630 9.417459 20 C 3.976254 7.542337 9.512578 4.796846 6.225623 21 C 4.691147 8.609337 10.869264 6.120275 7.218684 22 C 6.062008 9.830002 11.688120 7.001307 8.158410 23 C 6.750511 10.111398 11.294023 6.798000 8.233730 24 C 6.282118 9.224427 9.995192 5.635815 7.378007 25 C 4.969769 7.914240 9.033656 4.504029 6.329405 26 C 5.198327 2.365994 3.613904 2.345141 2.879575 27 C 6.351735 3.615600 2.342618 2.632900 3.659287 28 C 7.499926 4.069113 1.341349 4.014318 4.607531 29 C 7.729728 3.612056 2.345132 4.923592 4.944962 30 C 6.817920 2.344418 3.600645 4.775942 4.393523 31 C 5.516377 1.357507 4.053282 3.665506 3.359996 32 H 8.261057 6.232189 6.229416 4.908824 3.112520 33 H 6.238671 2.677959 5.791926 4.642688 2.127133 34 H 4.172384 4.758486 5.715111 0.970468 3.405159 35 H 2.838189 2.351686 6.086712 3.346844 4.021722 36 H 2.445660 7.117568 10.556639 6.066774 6.843548 37 H 4.413759 8.606436 11.378496 6.623379 7.436035 38 H 6.758144 10.679556 12.733481 8.021956 9.000540 39 H 7.104837 9.676375 9.854814 5.813115 7.718942 40 H 4.908867 7.316186 8.025757 3.645024 5.825045 41 H 6.506692 4.498666 2.585754 2.238046 3.911987 42 H 8.753593 4.499093 2.583111 5.962552 5.904927 43 H 7.248947 2.555797 4.497688 5.740231 5.050118 44 H 3.702345 2.318732 6.393022 3.345339 2.052952 45 H 3.616368 3.891723 6.706949 2.579130 2.052930 46 H 4.228228 4.803663 5.417899 2.552694 5.201497 47 H 3.541174 4.577940 6.408561 3.896053 5.934569 48 H 4.646254 3.727231 4.683929 3.257780 5.184090 6 7 8 9 10 6 N 0.000000 7 N 2.260892 0.000000 8 N 4.822424 6.672089 0.000000 9 N 9.773417 11.989325 7.608860 0.000000 10 C 1.318526 1.356297 6.124555 10.821536 0.000000 11 C 2.202711 1.316014 5.755365 11.718519 2.080451 12 C 2.434902 3.585358 3.287480 9.919638 3.462243 13 C 3.212625 4.412423 2.960521 9.977625 4.228649 14 C 4.648255 5.820816 2.465670 10.013751 5.718325 15 C 5.700042 6.886225 3.136592 10.290185 6.731168 16 C 4.954244 6.458873 1.300605 8.866873 6.173874 17 C 6.426320 8.089213 2.300859 7.743877 7.684720 18 C 5.701519 7.599846 1.376120 6.844969 7.008462 19 C 8.845070 11.070733 6.467126 1.158867 9.948478 20 C 6.175044 8.263954 2.455389 5.378909 7.470345 21 C 7.143048 9.194676 3.725378 4.819616 8.395204 22 C 7.890848 10.021632 4.864662 3.500805 9.095957 23 C 7.788673 10.009667 5.071725 2.586678 8.964427 24 C 6.908395 9.160190 4.231003 3.503762 8.101061 25 C 6.047960 8.253964 2.852555 4.823023 7.313272 26 C 3.666686 4.168508 4.417996 11.335188 4.292094 27 C 4.046948 4.522001 5.181524 11.559978 4.496367 28 C 5.021864 4.951593 6.523581 12.887435 5.169334 29 C 5.617355 5.085147 7.186253 13.940734 5.637031 30 C 5.345947 4.762603 6.661579 13.763201 5.468620 31 C 4.422219 4.293342 5.338259 12.521779 4.818339 32 H 2.093362 2.143891 6.849362 10.830973 1.077111 33 H 3.225294 2.145101 6.092643 12.481340 3.138543 34 H 3.441186 5.353401 2.001064 8.161755 4.678469 35 H 5.075270 5.883974 3.315425 10.918080 6.020530 36 H 7.312424 8.950443 3.339673 7.700188 8.550488 37 H 7.507299 9.423804 4.067258 5.621164 8.739540 38 H 8.739337 10.821794 5.822281 3.478930 9.910394 39 H 7.118798 9.376355 4.866751 3.484937 8.245032 40 H 5.548957 7.730802 2.497086 5.636261 6.806267 41 H 3.979531 4.870713 4.937485 10.789143 4.540050 42 H 6.530791 5.772597 8.255028 14.950427 6.406838 43 H 6.101662 5.247174 7.413232 14.648391 6.134197 44 H 3.278208 3.907051 3.767492 10.646648 4.105195 45 H 2.596550 4.192450 2.685320 8.939489 3.798379 46 H 5.619708 7.053535 2.930193 9.537893 6.699499 47 H 6.658084 7.845084 3.443719 10.479569 7.723107 48 H 5.901775 6.797165 4.136755 11.234235 6.777465 11 12 13 14 15 11 C 0.000000 12 C 2.507492 0.000000 13 C 3.426940 1.547503 0.000000 14 C 4.698550 2.530397 1.561129 0.000000 15 C 5.861105 3.896547 2.548969 1.529006 0.000000 16 C 5.369034 2.891654 2.505609 1.499202 2.477743 17 C 7.061183 4.642936 4.775898 3.903956 4.685749 18 C 6.700545 4.260870 4.244026 3.657667 4.329552 19 C 10.726441 8.843499 8.896627 8.886680 9.195248 20 C 7.537188 5.240656 5.257458 4.914581 5.441770 21 C 8.495616 6.283393 6.501568 6.128398 6.734158 22 C 9.452818 7.360916 7.564888 7.319993 7.836865 23 C 9.557514 7.552623 7.597667 7.512105 7.872109 24 C 8.716483 6.711566 6.566857 6.564449 6.804939 25 C 7.673537 5.513260 5.313577 5.206450 5.503884 26 C 3.272107 2.526763 1.516911 2.515673 3.005901 27 C 3.979680 3.630198 2.524335 3.557450 3.574427 28 C 4.563797 4.767140 3.792832 4.698192 4.578841 29 C 4.595423 5.104091 4.332911 5.070867 5.084127 30 C 3.987305 4.385669 3.832032 4.403618 4.703267 31 C 3.276387 3.084967 2.547517 3.130451 3.707537 32 H 3.119893 4.447628 5.127865 6.640190 7.571823 33 H 1.077384 2.827669 3.677452 4.707319 5.882589 34 H 4.652849 2.617255 1.920181 2.505693 3.040651 35 H 4.650622 2.758515 2.158494 1.090113 2.155236 36 H 7.931857 5.585974 5.826700 4.937436 5.690532 37 H 8.646721 6.439030 6.792871 6.298268 7.021402 38 H 10.263892 8.222173 8.525288 8.251432 8.816785 39 H 9.039343 7.172822 6.907072 7.035373 7.137392 40 H 7.155874 5.029550 4.594383 4.575023 4.723035 41 H 4.471116 3.882941 2.718491 3.785194 3.665336 42 H 5.418766 6.151034 5.412202 6.114644 6.041177 43 H 4.457495 5.044655 4.676066 5.090824 5.453519 44 H 2.653066 1.086915 2.180419 2.667932 4.137287 45 H 3.279073 1.087603 2.157068 2.840149 4.205570 46 H 6.161891 4.167622 2.765958 2.155793 1.088097 47 H 6.755827 4.689157 3.499580 2.165697 1.088619 48 H 5.811347 4.236012 2.803072 2.164681 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.425410 0.000000 18 C 2.222774 1.367128 0.000000 19 C 7.717339 6.598692 5.686108 0.000000 20 C 3.586004 2.530526 1.466151 4.220047 0.000000 21 C 4.711680 3.019425 2.496237 3.709493 1.398137 22 C 5.962642 4.395018 3.763841 2.447143 2.416661 23 C 6.306149 5.195536 4.258303 1.427813 2.792236 24 C 5.521383 4.933844 3.752536 2.448201 2.416609 25 C 4.140994 3.756436 2.478202 3.711443 1.397559 26 C 3.835266 6.192555 5.728591 10.280593 6.745021 27 C 4.832324 7.195246 6.543432 10.566941 7.381754 28 C 6.074867 8.472253 7.887049 11.912206 8.757767 29 C 6.521071 8.908565 8.512575 12.927073 9.528911 30 C 5.824397 8.126206 7.909460 12.702176 9.051466 31 C 4.494980 6.773404 6.558166 11.442460 7.717279 32 H 7.039824 8.459053 7.685556 10.041054 7.979472 33 H 5.485205 7.208767 7.030511 11.452475 8.019825 34 H 2.503649 4.249301 3.238409 7.107531 3.831384 35 H 2.116673 4.255869 4.324773 9.777414 5.690271 36 H 3.480404 1.076056 2.205487 6.594697 2.930946 37 H 4.819555 2.726489 2.720138 4.572629 2.154179 38 H 6.849999 5.056391 4.635802 2.664717 3.396907 39 H 6.159560 5.870824 4.619178 2.667142 3.396641 40 H 3.755861 4.023296 2.673797 4.583905 2.142620 41 H 4.855595 7.116031 6.287209 9.838418 6.944580 42 H 7.578585 9.968318 9.584856 13.950862 10.597862 43 H 6.467108 8.670228 8.595817 13.570308 9.808509 44 H 3.050650 4.666852 4.602589 9.546733 5.747197 45 H 2.621849 3.920343 3.444847 7.860532 4.307030 46 H 2.745748 4.790408 4.148546 8.479554 5.022504 47 H 2.700175 4.528981 4.396958 9.376831 5.560221 48 H 3.427234 5.715113 5.378401 10.156582 6.479545 21 22 23 24 25 21 C 0.000000 22 C 1.381194 0.000000 23 C 2.404696 1.398172 0.000000 24 C 2.780673 2.419161 1.396987 0.000000 25 C 2.407824 2.781466 2.405197 1.382456 0.000000 26 C 8.010441 9.054311 9.017917 7.917484 6.705574 27 C 8.711336 9.629384 9.397467 8.181061 7.086251 28 C 10.088218 11.011388 10.762530 9.527841 8.452547 29 C 10.816229 11.836504 11.716787 10.542352 9.389630 30 C 10.267546 11.381438 11.422413 10.346397 9.112528 31 C 8.909745 10.042606 10.138067 9.111321 7.850434 32 H 8.859764 9.422985 9.178471 8.326490 7.691843 33 H 8.965829 10.018727 10.224582 9.407367 8.281626 34 H 5.161856 6.039020 5.864705 4.735532 3.559323 35 H 6.795793 8.059338 8.379485 7.516666 6.144858 36 H 2.916149 4.237658 5.263256 5.278201 4.283539 37 H 1.081002 2.127648 3.379902 3.861484 3.391662 38 H 2.141451 1.080256 2.149756 3.396617 3.861688 39 H 3.860971 3.396955 2.148863 1.080315 2.142152 40 H 3.384470 3.861224 3.385783 2.138434 1.079798 41 H 8.297455 9.103385 8.738239 7.465186 6.468025 42 H 11.891428 12.903194 12.758014 11.564113 10.430525 43 H 10.972633 12.136851 12.263517 11.238039 9.974270 44 H 6.687988 7.863546 8.214867 7.471955 6.225756 45 H 5.276134 6.330540 6.569928 5.821120 4.656999 46 H 6.378093 7.351717 7.219058 6.058813 4.838053 47 H 6.761588 7.902705 8.040237 7.066825 5.765417 48 H 7.788487 8.875647 8.857921 7.737294 6.466784 26 27 28 29 30 26 C 0.000000 27 C 1.390842 0.000000 28 C 2.398655 1.382612 0.000000 29 C 2.816027 2.424465 1.382412 0.000000 30 C 2.437074 2.783414 2.377692 1.387731 0.000000 31 C 1.389658 2.373258 2.711950 2.385199 1.380110 32 H 5.183490 5.182820 5.782350 6.348285 6.342695 33 H 3.340240 4.224861 4.646639 4.370501 3.508223 34 H 3.183017 3.590408 4.972397 5.854282 5.615973 35 H 2.705437 3.936473 4.874056 4.942964 4.030481 36 H 7.235961 8.264002 9.534044 9.935010 9.104287 37 H 8.304157 9.142873 10.501389 11.113240 10.441432 38 H 10.027466 10.649614 12.032216 12.824560 12.320936 39 H 8.147579 8.229602 9.529081 10.638417 10.582153 40 H 5.892492 6.152802 7.500154 8.492535 8.311998 41 H 2.140567 1.078112 2.142557 3.396468 3.861432 42 H 3.895370 3.394929 2.139103 1.079619 2.158967 43 H 3.399962 3.862728 3.372343 2.159775 1.079916 44 H 2.887011 4.182730 5.160534 5.220508 4.249729 45 H 3.444928 4.433607 5.670266 6.125476 5.452999 46 H 3.359195 3.616845 4.722809 5.487930 5.324366 47 H 3.998257 4.617605 5.529448 5.916083 5.449250 48 H 2.664536 3.043431 3.800999 4.218035 3.951754 31 32 33 34 35 31 C 0.000000 32 H 5.784922 0.000000 33 H 2.897889 4.150035 0.000000 34 H 4.418031 5.319482 5.200118 0.000000 35 H 2.795797 7.020206 4.412445 3.510863 0.000000 36 H 7.755264 9.303789 8.052678 5.284452 5.196721 37 H 9.066038 9.275579 9.017836 5.699271 6.814710 38 H 10.967951 10.217461 10.811818 7.063275 8.930246 39 H 9.418729 8.366723 9.793686 5.001704 8.048083 40 H 7.106880 7.203003 7.770216 2.753739 5.593365 41 H 3.357589 5.080153 4.917400 3.149792 4.415068 42 H 3.376613 7.039582 5.143386 6.903033 5.941013 43 H 2.128565 7.028474 3.755590 6.533559 4.520532 44 H 2.960268 5.149506 2.562769 3.526833 2.457738 45 H 4.132077 4.662043 3.720873 2.376761 3.251343 46 H 4.351170 7.430386 6.361103 2.581159 3.053565 47 H 4.501218 8.586115 6.690165 3.872757 2.513858 48 H 3.199967 7.619239 5.749625 3.675955 2.478453 36 37 38 39 40 36 H 0.000000 37 H 2.283552 0.000000 38 H 4.694995 2.453450 0.000000 39 H 6.291095 4.941749 4.287088 0.000000 40 H 4.752806 4.282704 4.941461 2.469768 0.000000 41 H 8.189367 8.841146 10.147742 7.409389 5.483260 42 H 10.990030 12.191744 13.895892 11.621829 9.514011 43 H 9.595150 11.060891 13.042052 11.528047 9.220026 44 H 5.530411 6.675706 8.660001 8.024426 5.823793 45 H 4.820571 5.442139 7.169053 6.361058 4.323296 46 H 5.807047 6.822093 8.376484 6.278617 3.953135 47 H 5.430826 6.960018 8.834572 7.472848 5.096756 48 H 6.718929 8.081146 9.867299 7.989603 5.618354 41 42 43 44 45 41 H 0.000000 42 H 4.275929 0.000000 43 H 4.940800 2.519933 0.000000 44 H 4.640669 6.229935 4.702390 0.000000 45 H 4.474392 7.182396 6.118840 1.768791 0.000000 46 H 3.382039 6.440508 6.187223 4.648653 4.319712 47 H 4.731611 6.820512 6.074855 4.775409 4.899777 48 H 3.324444 5.108107 4.707144 4.427837 4.770881 46 47 48 46 H 0.000000 47 H 1.770494 0.000000 48 H 1.767592 1.767883 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393426 0.0703518 0.0656439 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.7056862419 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.6658636892 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65150.chk" B after Tr= 0.000025 0.000014 -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= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3030 1561. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2729 376. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54787844 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 -0.000000246 0.000000478 -0.000000556 2 9 0.000000977 0.000001057 0.000000240 3 9 0.000001003 0.000000764 0.000000466 4 8 0.000000120 0.000000062 0.000000059 5 7 0.000000738 -0.000000173 0.000000782 6 7 0.000000613 -0.000000485 0.000000806 7 7 0.000001427 -0.000000269 0.000001296 8 7 -0.000000368 -0.000000036 -0.000000512 9 7 -0.000002113 -0.000002252 -0.000000543 10 6 0.000000951 -0.000000392 0.000001232 11 6 0.000001178 0.000000132 0.000000991 12 6 0.000000492 0.000000194 0.000000357 13 6 0.000000298 0.000000240 0.000000075 14 6 0.000000094 0.000000639 -0.000000284 15 6 -0.000000063 0.000000848 -0.000000580 16 6 -0.000000249 0.000000397 -0.000000401 17 6 -0.000000782 0.000000062 -0.000000650 18 6 -0.000000769 -0.000000218 -0.000000461 19 6 -0.000001907 -0.000001945 -0.000000540 20 6 -0.000000991 -0.000000698 -0.000000493 21 6 -0.000001266 -0.000000914 -0.000000552 22 6 -0.000001511 -0.000001361 -0.000000577 23 6 -0.000001543 -0.000001520 -0.000000515 24 6 -0.000001298 -0.000001282 -0.000000376 25 6 -0.000001099 -0.000000812 -0.000000507 26 6 0.000000651 0.000000655 0.000000255 27 6 0.000000702 0.000000569 0.000000266 28 6 0.000001046 0.000000817 0.000000387 29 6 0.000001273 0.000001189 0.000000477 30 6 0.000001285 0.000001268 0.000000404 31 6 0.000000982 0.000001000 0.000000293 32 1 0.000000951 -0.000000842 0.000001400 33 1 0.000001218 0.000000420 0.000000906 34 1 -0.000000150 -0.000000170 -0.000000009 35 1 0.000000327 0.000000894 -0.000000273 36 1 -0.000000854 -0.000000013 -0.000000779 37 1 -0.000001192 -0.000000813 -0.000000616 38 1 -0.000001701 -0.000001524 -0.000000621 39 1 -0.000001402 -0.000001389 -0.000000436 40 1 -0.000000898 -0.000000647 -0.000000439 41 1 0.000000469 0.000000280 0.000000235 42 1 0.000001538 0.000001388 0.000000554 43 1 0.000001531 0.000001512 0.000000455 44 1 0.000000591 0.000000373 0.000000349 45 1 0.000000236 -0.000000149 0.000000308 46 1 -0.000000232 0.000000567 -0.000000565 47 1 -0.000000213 0.000001032 -0.000000828 48 1 0.000000159 0.000001067 -0.000000480 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002252 RMS 0.000000860 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 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 38 DE= -3.64D-12 DEPred=-1.54D-11 R= 2.37D-01 Trust test= 2.37D-01 RLast= 1.20D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 -1 0 0 Eigenvalues --- 0.00159 0.00178 0.00320 0.00379 0.00695 Eigenvalues --- 0.00869 0.01124 0.01350 0.01695 0.01762 Eigenvalues --- 0.01835 0.01868 0.01932 0.02110 0.02124 Eigenvalues --- 0.02183 0.02192 0.02219 0.02230 0.02233 Eigenvalues --- 0.02247 0.02256 0.02266 0.02270 0.02282 Eigenvalues --- 0.02299 0.02310 0.02316 0.02333 0.02400 Eigenvalues --- 0.02501 0.02591 0.02656 0.03748 0.04555 Eigenvalues --- 0.04913 0.05008 0.05375 0.05486 0.05613 Eigenvalues --- 0.05707 0.05992 0.06447 0.06738 0.07331 Eigenvalues --- 0.07596 0.08147 0.08304 0.09522 0.12784 Eigenvalues --- 0.15526 0.15750 0.15891 0.15978 0.15997 Eigenvalues --- 0.15999 0.16000 0.16002 0.16006 0.16008 Eigenvalues --- 0.16034 0.16095 0.16305 0.16712 0.17088 Eigenvalues --- 0.19009 0.19686 0.20863 0.22048 0.22298 Eigenvalues --- 0.22725 0.22982 0.23308 0.23694 0.24036 Eigenvalues --- 0.24435 0.24621 0.24881 0.24997 0.25026 Eigenvalues --- 0.25293 0.25816 0.26035 0.26077 0.27246 Eigenvalues --- 0.29589 0.29784 0.30611 0.30960 0.32557 Eigenvalues --- 0.33702 0.34613 0.34727 0.34982 0.35053 Eigenvalues --- 0.35133 0.35198 0.35459 0.35847 0.35950 Eigenvalues --- 0.35990 0.36017 0.36027 0.36047 0.36193 Eigenvalues --- 0.36456 0.36498 0.36772 0.37257 0.38298 Eigenvalues --- 0.39247 0.41030 0.41514 0.42633 0.42915 Eigenvalues --- 0.43490 0.44280 0.46119 0.46451 0.47124 Eigenvalues --- 0.47196 0.47408 0.47783 0.47965 0.48435 Eigenvalues --- 0.48888 0.50021 0.50479 0.52655 0.53009 Eigenvalues --- 0.53199 0.54177 0.54632 0.56506 0.60628 Eigenvalues --- 0.65735 0.68670 1.29034 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-2.25739969D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.48474 0.51526 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002147 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27545 -0.00000 0.00000 -0.00000 -0.00000 3.27545 R2 3.23734 -0.00000 -0.00000 -0.00000 -0.00000 3.23734 R3 2.56532 -0.00000 0.00000 -0.00000 -0.00000 2.56532 R4 2.53478 -0.00000 -0.00000 0.00000 -0.00000 2.53478 R5 2.65006 -0.00000 -0.00000 0.00000 0.00000 2.65006 R6 1.83392 0.00000 0.00000 0.00000 0.00000 1.83392 R7 2.54775 -0.00000 -0.00000 0.00000 -0.00000 2.54775 R8 2.54093 0.00000 0.00000 -0.00000 0.00000 2.54093 R9 2.72097 -0.00000 -0.00000 0.00000 0.00000 2.72097 R10 2.49165 0.00000 -0.00000 0.00000 0.00000 2.49165 R11 2.56303 -0.00000 0.00000 -0.00000 -0.00000 2.56303 R12 2.48691 0.00000 0.00000 -0.00000 0.00000 2.48691 R13 2.45779 0.00000 -0.00000 0.00000 -0.00000 2.45779 R14 2.60049 0.00000 0.00000 0.00000 0.00000 2.60049 R15 2.18994 -0.00000 0.00000 -0.00000 0.00000 2.18994 R16 2.03545 -0.00000 -0.00000 -0.00000 -0.00000 2.03545 R17 2.03596 0.00000 0.00000 -0.00000 0.00000 2.03596 R18 2.92436 0.00000 0.00000 -0.00000 0.00000 2.92436 R19 2.05397 0.00000 -0.00000 0.00000 -0.00000 2.05397 R20 2.05527 0.00000 -0.00000 0.00000 -0.00000 2.05527 R21 2.95011 -0.00000 -0.00000 -0.00000 -0.00000 2.95011 R22 2.86655 0.00000 0.00000 -0.00000 0.00000 2.86655 R23 2.88940 -0.00000 0.00000 -0.00000 0.00000 2.88940 R24 2.83308 -0.00000 0.00000 -0.00000 0.00000 2.83308 R25 2.06002 -0.00000 0.00000 -0.00000 -0.00000 2.06002 R26 2.05621 0.00000 0.00000 0.00000 0.00000 2.05621 R27 2.05719 -0.00000 0.00000 -0.00000 -0.00000 2.05719 R28 2.05700 -0.00000 -0.00000 0.00000 -0.00000 2.05700 R29 2.58350 0.00000 0.00000 0.00000 0.00000 2.58350 R30 2.03345 -0.00000 -0.00000 -0.00000 -0.00000 2.03345 R31 2.77062 0.00000 0.00000 0.00000 0.00000 2.77062 R32 2.69818 -0.00000 -0.00000 0.00000 -0.00000 2.69818 R33 2.64210 0.00000 0.00000 0.00000 0.00000 2.64210 R34 2.64100 0.00000 -0.00000 0.00000 0.00000 2.64100 R35 2.61008 0.00000 -0.00000 0.00000 -0.00000 2.61008 R36 2.04280 -0.00000 -0.00000 -0.00000 -0.00000 2.04280 R37 2.64216 -0.00000 -0.00000 0.00000 0.00000 2.64216 R38 2.04139 0.00000 -0.00000 0.00000 -0.00000 2.04139 R39 2.63992 -0.00000 -0.00000 0.00000 -0.00000 2.63992 R40 2.61246 0.00000 0.00000 0.00000 0.00000 2.61246 R41 2.04150 0.00000 -0.00000 0.00000 -0.00000 2.04150 R42 2.04052 0.00000 -0.00000 0.00000 -0.00000 2.04052 R43 2.62831 0.00000 0.00000 0.00000 0.00000 2.62831 R44 2.62607 0.00000 -0.00000 0.00000 -0.00000 2.62607 R45 2.61276 -0.00000 -0.00000 0.00000 -0.00000 2.61276 R46 2.03734 0.00000 0.00000 0.00000 0.00000 2.03734 R47 2.61238 0.00000 0.00000 -0.00000 0.00000 2.61238 R48 2.62243 -0.00000 -0.00000 0.00000 -0.00000 2.62243 R49 2.04018 0.00000 0.00000 -0.00000 0.00000 2.04018 R50 2.60803 0.00000 0.00000 -0.00000 0.00000 2.60803 R51 2.04075 -0.00000 -0.00000 -0.00000 -0.00000 2.04075 A1 1.56128 0.00000 -0.00000 0.00000 0.00000 1.56128 A2 1.86094 -0.00000 -0.00000 0.00000 -0.00000 1.86094 A3 1.91584 -0.00000 0.00000 -0.00000 -0.00000 1.91584 A4 2.12337 -0.00000 -0.00000 -0.00000 -0.00000 2.12337 A5 2.24138 0.00000 0.00000 0.00000 0.00000 2.24138 A6 1.78269 0.00000 0.00000 -0.00000 0.00000 1.78269 A7 1.78443 0.00000 -0.00000 0.00000 0.00000 1.78443 A8 1.95915 -0.00000 0.00000 0.00000 0.00000 1.95915 A9 2.01394 0.00000 -0.00000 0.00000 -0.00000 2.01394 A10 2.12032 -0.00000 0.00000 -0.00000 -0.00000 2.12032 A11 2.14890 0.00000 -0.00000 0.00000 0.00000 2.14890 A12 1.92785 -0.00000 -0.00000 0.00000 -0.00000 1.92785 A13 2.13772 -0.00000 -0.00000 0.00000 -0.00000 2.13772 A14 2.21756 0.00000 0.00000 -0.00000 0.00000 2.21756 A15 1.97336 -0.00000 -0.00000 0.00000 -0.00000 1.97336 A16 1.88252 0.00000 0.00000 -0.00000 0.00000 1.88252 A17 1.88178 0.00000 -0.00000 -0.00000 -0.00000 1.88178 A18 1.92858 0.00000 0.00000 0.00000 0.00000 1.92858 A19 1.89594 0.00000 -0.00000 -0.00000 -0.00000 1.89594 A20 1.90001 -0.00000 -0.00000 0.00000 0.00000 1.90001 A21 1.91750 -0.00000 -0.00000 -0.00000 -0.00000 1.91750 A22 1.92777 -0.00000 0.00000 -0.00000 0.00000 1.92777 A23 1.86460 0.00000 -0.00000 -0.00000 -0.00000 1.86460 A24 1.90196 0.00000 0.00000 -0.00000 0.00000 1.90196 A25 1.93874 -0.00000 0.00000 0.00000 0.00000 1.93874 A26 1.91326 -0.00000 -0.00000 0.00000 -0.00000 1.91326 A27 1.93988 -0.00000 -0.00000 -0.00000 -0.00000 1.93988 A28 1.91813 0.00000 0.00000 -0.00000 0.00000 1.91813 A29 1.87935 0.00000 -0.00000 0.00000 -0.00000 1.87935 A30 1.91655 -0.00000 -0.00000 0.00000 -0.00000 1.91655 A31 1.91307 0.00000 -0.00000 0.00000 -0.00000 1.91307 A32 1.89601 -0.00000 -0.00000 0.00000 -0.00000 1.89601 A33 1.91589 -0.00000 -0.00000 0.00000 -0.00000 1.91589 A34 1.92905 -0.00000 0.00000 -0.00000 0.00000 1.92905 A35 1.92775 -0.00000 -0.00000 0.00000 -0.00000 1.92775 A36 1.89987 0.00000 0.00000 -0.00000 0.00000 1.89987 A37 1.89542 0.00000 0.00000 -0.00000 0.00000 1.89542 A38 1.89522 0.00000 -0.00000 0.00000 -0.00000 1.89522 A39 1.98525 0.00000 -0.00000 -0.00000 -0.00000 1.98525 A40 2.14614 -0.00000 -0.00000 0.00000 -0.00000 2.14614 A41 2.15178 -0.00000 0.00000 -0.00000 0.00000 2.15178 A42 1.92914 -0.00000 0.00000 -0.00000 0.00000 1.92914 A43 2.10859 -0.00000 -0.00000 -0.00000 -0.00000 2.10859 A44 2.24521 0.00000 0.00000 0.00000 0.00000 2.24521 A45 1.98991 -0.00000 -0.00000 -0.00000 -0.00000 1.98990 A46 2.08527 -0.00000 -0.00000 -0.00000 -0.00000 2.08527 A47 2.20796 0.00000 0.00000 0.00000 0.00000 2.20796 A48 2.11620 0.00000 0.00000 0.00000 0.00000 2.11620 A49 2.09149 -0.00000 0.00000 -0.00000 0.00000 2.09149 A50 2.07549 -0.00000 -0.00000 -0.00000 -0.00000 2.07549 A51 2.10840 0.00000 0.00000 0.00000 0.00000 2.10841 A52 2.09659 0.00000 0.00000 0.00000 0.00000 2.09659 A53 2.07806 -0.00000 -0.00000 -0.00000 -0.00000 2.07806 A54 2.09106 0.00000 0.00000 0.00000 0.00000 2.09106 A55 2.10181 -0.00000 -0.00000 0.00000 -0.00000 2.10181 A56 2.09028 -0.00000 0.00000 -0.00000 -0.00000 2.09028 A57 2.09400 -0.00000 -0.00000 0.00000 0.00000 2.09400 A58 2.09695 0.00000 0.00000 0.00000 0.00000 2.09695 A59 2.09223 0.00000 -0.00000 -0.00000 -0.00000 2.09222 A60 2.09169 -0.00000 0.00000 -0.00000 0.00000 2.09169 A61 2.09049 0.00000 0.00000 -0.00000 0.00000 2.09049 A62 2.10100 -0.00000 -0.00000 0.00000 -0.00000 2.10100 A63 2.10747 0.00000 0.00000 0.00000 0.00000 2.10747 A64 2.08015 -0.00000 0.00000 0.00000 0.00000 2.08015 A65 2.09555 0.00000 -0.00000 -0.00000 -0.00000 2.09555 A66 2.10181 -0.00000 -0.00000 0.00000 -0.00000 2.10180 A67 2.13590 0.00000 0.00000 -0.00000 0.00000 2.13590 A68 2.04547 -0.00000 -0.00000 0.00000 -0.00000 2.04547 A69 2.08975 0.00000 0.00000 -0.00000 0.00000 2.08975 A70 2.08893 0.00000 0.00000 0.00000 0.00000 2.08893 A71 2.10449 -0.00000 -0.00000 0.00000 -0.00000 2.10449 A72 2.07042 -0.00000 0.00000 -0.00000 0.00000 2.07042 A73 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0.00000 -0.00000 -0.90578 D7 -2.98556 0.00000 -0.00000 0.00000 -0.00000 -2.98556 D8 0.00637 0.00000 0.00000 0.00000 0.00000 0.00637 D9 3.07665 0.00000 0.00000 -0.00000 0.00000 3.07665 D10 -0.00848 0.00000 0.00000 -0.00000 0.00000 -0.00848 D11 -3.13962 -0.00000 -0.00000 0.00000 0.00000 -3.13962 D12 -3.07259 0.00000 -0.00000 0.00000 -0.00000 -3.07259 D13 0.07945 -0.00000 -0.00000 0.00000 -0.00000 0.07945 D14 -1.38410 0.00000 -0.00000 -0.00000 -0.00000 -1.38410 D15 2.76128 0.00000 -0.00000 -0.00000 -0.00000 2.76128 D16 0.71209 -0.00000 -0.00000 -0.00000 -0.00000 0.71209 D17 1.67181 0.00000 -0.00000 -0.00000 -0.00000 1.67181 D18 -0.46600 -0.00000 -0.00000 -0.00000 -0.00000 -0.46600 D19 -2.51518 -0.00000 -0.00000 -0.00000 -0.00000 -2.51518 D20 -0.00246 -0.00000 -0.00000 -0.00000 -0.00000 -0.00246 D21 3.13092 0.00000 0.00000 -0.00000 0.00000 3.13092 D22 -0.00238 0.00000 0.00000 0.00000 0.00000 -0.00238 D23 -3.13562 -0.00000 -0.00000 -0.00000 -0.00000 -3.13562 D24 0.00638 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000136 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.339697D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901150 8.086284 6.690734 2 9 0 -1.728369 11.014382 3.034129 3 9 0 2.309233 9.219942 -0.088456 4 8 0 1.183024 8.321559 4.465790 5 7 0 1.082104 11.276534 4.991512 6 7 0 2.353302 11.065666 5.388069 7 7 0 2.189113 12.999837 4.228908 8 7 0 -0.473191 7.322539 6.508630 9 7 0 3.562759 4.012996 12.045126 10 6 0 2.973048 12.125788 4.907896 11 6 0 1.006467 12.426896 4.299481 12 6 0 0.044188 10.308588 5.234527 13 6 0 0.064049 9.132851 4.228538 14 6 0 -1.251568 8.307418 4.386444 15 6 0 -1.243536 7.077581 3.477987 16 6 0 -1.419509 7.883122 5.814510 17 6 0 -2.169790 7.365898 8.062213 18 6 0 -0.873570 7.026030 7.791395 19 6 0 2.812862 4.525975 11.325766 20 6 0 0.072005 6.389152 8.713281 21 6 0 -0.186732 6.321747 10.085614 22 6 0 0.705721 5.710482 10.944438 23 6 0 1.886740 5.156825 10.440907 24 6 0 2.159062 5.225015 9.072417 25 6 0 1.257282 5.835940 8.221096 26 6 0 0.181200 9.636755 2.802573 27 6 0 1.215629 9.197572 1.983111 28 6 0 1.303582 9.659258 0.682832 29 6 0 0.394440 10.553036 0.148337 30 6 0 -0.638784 11.002664 0.958324 31 6 0 -0.723226 10.538856 2.255420 32 1 0 4.028623 12.277115 5.059658 33 1 0 0.081382 12.794391 3.887265 34 1 0 1.035048 7.887699 5.321171 35 1 0 -2.084295 8.956774 4.115795 36 1 0 -2.728247 7.215776 8.969674 37 1 0 -1.085727 6.764837 10.490640 38 1 0 0.501045 5.664415 12.004126 39 1 0 3.072607 4.797683 8.685244 40 1 0 1.460729 5.884201 7.161736 41 1 0 1.945487 8.504566 2.369602 42 1 0 0.500681 10.889586 -0.871969 43 1 0 -1.373828 11.707989 0.599934 44 1 0 -0.910519 10.826674 5.195704 45 1 0 0.187957 9.910934 6.236566 46 1 0 -0.383983 6.452761 3.711918 47 1 0 -2.151516 6.493597 3.618077 48 1 0 -1.181187 7.376829 2.433268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829072 0.000000 3 F 8.625004 5.410432 0.000000 4 O 4.656845 4.216297 4.776672 0.000000 5 N 5.378788 3.434942 5.616181 3.003072 0.000000 6 N 6.179233 4.712080 5.779357 3.122542 1.348209 7 N 7.490953 4.551505 5.739483 4.791097 2.185591 8 N 2.551755 5.222771 7.406994 2.813234 4.511615 9 N 9.329700 12.578295 13.263010 9.037321 10.424303 10 C 7.348626 5.181655 5.817915 4.227505 2.074583 11 C 6.310981 3.328008 5.588894 4.112496 1.344604 12 C 3.966635 2.912362 5.886402 2.415820 1.439876 13 C 3.993761 2.859988 4.866710 1.402351 2.492777 14 C 2.842495 3.063290 5.791091 2.435926 3.824628 15 C 3.753254 3.991300 5.470959 2.900247 5.032948 16 C 1.733293 4.198893 7.108841 2.963857 4.295420 17 C 1.713126 6.227995 9.483277 5.008883 5.941136 18 C 2.539030 6.266515 8.776989 4.119177 5.452594 19 C 8.173693 11.466187 12.351981 8.007627 9.417449 20 C 3.976255 7.542338 9.512578 4.796846 6.225622 21 C 4.691148 8.609350 10.869272 6.120286 7.218707 22 C 6.062009 9.830012 11.688127 7.001315 8.158427 23 C 6.750512 10.111397 11.294021 6.797998 8.233722 24 C 6.282119 9.224414 9.995179 5.635801 7.377975 25 C 4.969770 7.914228 9.033644 4.504013 6.329373 26 C 5.198331 2.365994 3.613904 2.345141 2.879576 27 C 6.351736 3.615600 2.342618 2.632899 3.659288 28 C 7.499927 4.069113 1.341349 4.014318 4.607532 29 C 7.729731 3.612056 2.345132 4.923592 4.944964 30 C 6.817924 2.344418 3.600646 4.775942 4.393525 31 C 5.516383 1.357507 4.053282 3.665506 3.359997 32 H 8.261067 6.232192 6.229422 4.908822 3.112520 33 H 6.238687 2.677960 5.791922 4.642686 2.127133 34 H 4.172385 4.758486 5.715111 0.970468 3.405157 35 H 2.838190 2.351688 6.086712 3.346844 4.021722 36 H 2.445659 7.117575 10.556639 6.066776 6.843560 37 H 4.413759 8.606462 11.378513 6.623400 7.436082 38 H 6.758144 10.679573 12.733493 8.021971 9.000570 39 H 7.104839 9.676353 9.854792 5.813090 7.718890 40 H 4.908869 7.316163 8.025734 3.644991 5.824987 41 H 6.506692 4.498666 2.585754 2.238046 3.911988 42 H 8.753595 4.499093 2.583111 5.962552 5.904929 43 H 7.248953 2.555797 4.497688 5.740231 5.050120 44 H 3.702360 2.318732 6.393022 3.345339 2.052953 45 H 3.616379 3.891722 6.706950 2.579131 2.052930 46 H 4.228224 4.803661 5.417892 2.552693 5.201496 47 H 3.541162 4.577942 6.408559 3.896053 5.934569 48 H 4.646247 3.727229 4.683929 3.257784 5.184090 6 7 8 9 10 6 N 0.000000 7 N 2.260892 0.000000 8 N 4.822418 6.672085 0.000000 9 N 9.773399 11.989307 7.608860 0.000000 10 C 1.318526 1.356297 6.124550 10.821515 0.000000 11 C 2.202711 1.316014 5.755362 11.718505 2.080451 12 C 2.434902 3.585358 3.287478 9.919631 3.462243 13 C 3.212625 4.412423 2.960520 9.977622 4.228649 14 C 4.648254 5.820816 2.465671 10.013752 5.718325 15 C 5.700042 6.886224 3.136596 10.290191 6.731168 16 C 4.954244 6.458875 1.300605 8.866873 6.173874 17 C 6.426328 8.089224 2.300858 7.743879 7.684729 18 C 5.701520 7.599849 1.376120 6.844970 7.008463 19 C 8.845054 11.070718 6.467126 1.158867 9.948460 20 C 6.175040 8.263952 2.455389 5.378910 7.470341 21 C 7.143071 9.194702 3.725381 4.819616 8.395229 22 C 7.890865 10.021651 4.864664 3.500805 9.095975 23 C 7.788661 10.009655 5.071725 2.586678 8.964414 24 C 6.908354 9.160150 4.231001 3.503762 8.101017 25 C 6.047919 8.253926 2.852552 4.823023 7.313230 26 C 3.666688 4.168509 4.417995 11.335184 4.292096 27 C 4.046951 4.522002 5.181523 11.559973 4.496370 28 C 5.021868 4.951595 6.523580 12.887431 5.169338 29 C 5.617359 5.085149 7.186252 13.940730 5.637036 30 C 5.345950 4.762607 6.661578 13.763197 5.468625 31 C 4.422221 4.293344 5.338259 12.521775 4.818343 32 H 2.093362 2.143891 6.849356 10.830949 1.077111 33 H 3.225294 2.145101 6.092641 12.481329 3.138543 34 H 3.441183 5.353398 2.001062 8.161752 4.678466 35 H 5.075270 5.883976 3.315424 10.918079 6.020531 36 H 7.312434 8.950456 3.339673 7.700192 8.550499 37 H 7.507348 9.423857 4.067264 5.621163 8.739592 38 H 8.739369 10.821830 5.822284 3.478930 9.910430 39 H 7.118733 9.376290 4.866747 3.484937 8.244961 40 H 5.548888 7.730737 2.497080 5.636261 6.806196 41 H 3.979534 4.870712 4.937484 10.789139 4.540052 42 H 6.530795 5.772600 8.255028 14.950423 6.406843 43 H 6.101665 5.247178 7.413232 14.648387 6.134202 44 H 3.278208 3.907051 3.767492 10.646643 4.105195 45 H 2.596549 4.192450 2.685317 8.939481 3.798378 46 H 5.619707 7.053532 2.930199 9.537902 6.699497 47 H 6.658084 7.845084 3.443721 10.479574 7.723107 48 H 5.901777 6.797166 4.136759 11.234242 6.777468 11 12 13 14 15 11 C 0.000000 12 C 2.507493 0.000000 13 C 3.426939 1.547503 0.000000 14 C 4.698551 2.530397 1.561129 0.000000 15 C 5.861104 3.896547 2.548969 1.529006 0.000000 16 C 5.369037 2.891656 2.505609 1.499202 2.477742 17 C 7.061195 4.642945 4.775901 3.903956 4.685745 18 C 6.700549 4.260873 4.244028 3.657667 4.329552 19 C 10.726430 8.843493 8.896624 8.886681 9.195254 20 C 7.537188 5.240657 5.257458 4.914581 5.441772 21 C 8.495641 6.283413 6.501580 6.128402 6.734156 22 C 9.452837 7.360930 7.564897 7.319996 7.836865 23 C 9.557506 7.552619 7.597665 7.512106 7.872114 24 C 8.716450 6.711544 6.566844 6.564447 6.804949 25 C 7.673505 5.513236 5.313563 5.206447 5.503894 26 C 3.272107 2.526763 1.516911 2.515673 3.005900 27 C 3.979680 3.630198 2.524335 3.557449 3.574425 28 C 4.563797 4.767140 3.792832 4.698192 4.578838 29 C 4.595424 5.104092 4.332911 5.070867 5.084125 30 C 3.987306 4.385669 3.832032 4.403618 4.703265 31 C 3.276388 3.084967 2.547517 3.130451 3.707535 32 H 3.119893 4.447628 5.127865 6.640190 7.571823 33 H 1.077384 2.827669 3.677451 4.707320 5.882588 34 H 4.652847 2.617254 1.920180 2.505693 3.040653 35 H 4.650623 2.758514 2.158494 1.090113 2.155236 36 H 7.931871 5.585984 5.826704 4.937435 5.690527 37 H 8.646770 6.439069 6.792893 6.298275 7.021397 38 H 10.263925 8.222198 8.525303 8.251436 8.816782 39 H 9.039289 7.172785 6.907049 7.035369 7.137405 40 H 7.155817 5.029505 4.594354 4.575017 4.723051 41 H 4.471114 3.882941 2.718491 3.785193 3.665334 42 H 5.418766 6.151035 5.412202 6.114644 6.041174 43 H 4.457497 5.044655 4.676066 5.090824 5.453517 44 H 2.653066 1.086915 2.180419 2.667933 4.137288 45 H 3.279073 1.087603 2.157068 2.840149 4.205570 46 H 6.161889 4.167622 2.765956 2.155793 1.088097 47 H 6.755828 4.689157 3.499580 2.165697 1.088619 48 H 5.811347 4.236013 2.803073 2.164681 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.425409 0.000000 18 C 2.222775 1.367128 0.000000 19 C 7.717340 6.598693 5.686109 0.000000 20 C 3.586005 2.530527 1.466151 4.220048 0.000000 21 C 4.711683 3.019423 2.496238 3.709493 1.398137 22 C 5.962644 4.395018 3.763842 2.447143 2.416661 23 C 6.306149 5.195538 4.258304 1.427813 2.792236 24 C 5.521382 4.933847 3.752536 2.448201 2.416609 25 C 4.140992 3.756439 2.478202 3.711443 1.397559 26 C 3.835266 6.192558 5.728592 10.280590 6.745022 27 C 4.832324 7.195247 6.543432 10.566937 7.381753 28 C 6.074867 8.472254 7.887049 11.912202 8.757767 29 C 6.521071 8.908567 8.512576 12.927070 9.528911 30 C 5.824398 8.126210 7.909462 12.702173 9.051467 31 C 4.494981 6.773409 6.558168 11.442457 7.717279 32 H 7.039823 8.459061 7.685556 10.041033 7.979467 33 H 5.485209 7.208780 7.030516 11.452466 8.019826 34 H 2.503648 4.249303 3.238410 7.107528 3.831384 35 H 2.116673 4.255869 4.324773 9.777413 5.690272 36 H 3.480403 1.076056 2.205488 6.594701 2.930948 37 H 4.819560 2.726485 2.720139 4.572629 2.154179 38 H 6.850002 5.056390 4.635802 2.664717 3.396908 39 H 6.159557 5.870827 4.619178 2.667142 3.396641 40 H 3.755858 4.023301 2.673797 4.583905 2.142620 41 H 4.855593 7.116031 6.287208 9.838414 6.944579 42 H 7.578585 9.968320 9.584857 13.950858 10.597862 43 H 6.467110 8.670233 8.595820 13.570305 9.808510 44 H 3.050654 4.666863 4.602594 9.546729 5.747200 45 H 2.621850 3.920353 3.444851 7.860526 4.307030 46 H 2.745750 4.790406 4.148549 8.479563 5.022509 47 H 2.700174 4.528973 4.396955 9.376836 5.560221 48 H 3.427233 5.715110 5.378402 10.156589 6.479549 21 22 23 24 25 21 C 0.000000 22 C 1.381194 0.000000 23 C 2.404696 1.398172 0.000000 24 C 2.780672 2.419160 1.396987 0.000000 25 C 2.407824 2.781466 2.405197 1.382456 0.000000 26 C 8.010452 9.054320 9.017915 7.917471 6.705560 27 C 8.711346 9.629392 9.397464 8.181048 7.086237 28 C 10.088227 11.011395 10.762528 9.527828 8.452534 29 C 10.816240 11.836512 11.716784 10.542339 9.389618 30 C 10.267558 11.381447 11.422411 10.346385 9.112516 31 C 8.909757 10.042615 10.138065 9.111309 7.850422 32 H 8.859789 9.423003 9.178454 8.326441 7.691798 33 H 8.965854 10.018745 10.224576 9.407339 8.281598 34 H 5.161867 6.039028 5.864703 4.735519 3.559307 35 H 6.795797 8.059340 8.379485 7.516662 6.144855 36 H 2.916146 4.237657 5.263260 5.278207 4.283545 37 H 1.081002 2.127647 3.379901 3.861484 3.391662 38 H 2.141451 1.080256 2.149756 3.396617 3.861688 39 H 3.860971 3.396955 2.148863 1.080315 2.142152 40 H 3.384470 3.861224 3.385782 2.138434 1.079798 41 H 8.297464 9.103391 8.738237 7.465173 6.468011 42 H 11.891438 12.903202 12.758011 11.564100 10.430513 43 H 10.972645 12.136861 12.263515 11.238027 9.974258 44 H 6.688009 7.863561 8.214865 7.471936 6.225736 45 H 5.276157 6.330556 6.569924 5.821095 4.656972 46 H 6.378093 7.351719 7.219066 6.058827 4.838068 47 H 6.761579 7.902698 8.040241 7.066839 5.765432 48 H 7.788487 8.875649 8.857927 7.737304 6.466794 26 27 28 29 30 26 C 0.000000 27 C 1.390842 0.000000 28 C 2.398655 1.382612 0.000000 29 C 2.816027 2.424465 1.382412 0.000000 30 C 2.437074 2.783414 2.377692 1.387731 0.000000 31 C 1.389658 2.373258 2.711950 2.385199 1.380110 32 H 5.183493 5.182824 5.782355 6.348292 6.342701 33 H 3.340238 4.224859 4.646636 4.370499 3.508222 34 H 3.183017 3.590407 4.972396 5.854282 5.615973 35 H 2.705438 3.936473 4.874056 4.942964 4.030482 36 H 7.235964 8.264003 9.534045 9.935013 9.104291 37 H 8.304179 9.142893 10.501408 11.113261 10.441454 38 H 10.027481 10.649628 12.032229 12.824574 12.320951 39 H 8.147556 8.229579 9.529059 10.638395 10.582131 40 H 5.892466 6.152776 7.500130 8.492512 8.311975 41 H 2.140567 1.078112 2.142557 3.396468 3.861432 42 H 3.895370 3.394929 2.139103 1.079619 2.158967 43 H 3.399962 3.862728 3.372343 2.159775 1.079916 44 H 2.887011 4.182730 5.160534 5.220508 4.249729 45 H 3.444928 4.433607 5.670266 6.125476 5.453000 46 H 3.359191 3.616839 4.722803 5.487924 5.324361 47 H 3.998257 4.617604 5.529447 5.916083 5.449250 48 H 2.664536 3.043432 3.800998 4.218033 3.951751 31 32 33 34 35 31 C 0.000000 32 H 5.784925 0.000000 33 H 2.897888 4.150035 0.000000 34 H 4.418031 5.319479 5.200115 0.000000 35 H 2.795798 7.020207 4.412447 3.510863 0.000000 36 H 7.755268 9.303799 8.052692 5.284454 5.196720 37 H 9.066062 9.275632 9.017884 5.699290 6.814718 38 H 10.967966 10.217497 10.811850 7.063287 8.930251 39 H 9.418707 8.366645 9.793639 5.001682 8.048077 40 H 7.106856 7.202927 7.770166 2.753704 5.593358 41 H 3.357589 5.080156 4.917397 3.149792 4.415068 42 H 3.376613 7.039589 5.143384 6.903033 5.941013 43 H 2.128565 7.028479 3.755590 6.533559 4.520534 44 H 2.960268 5.149506 2.562770 3.526833 2.457738 45 H 4.132077 4.662042 3.720873 2.376761 3.251341 46 H 4.351166 7.430383 6.361100 2.581161 3.053565 47 H 4.501219 8.586115 6.690165 3.872757 2.513859 48 H 3.199965 7.619242 5.749623 3.675959 2.478452 36 37 38 39 40 36 H 0.000000 37 H 2.283540 0.000000 38 H 4.694991 2.453449 0.000000 39 H 6.291103 4.941749 4.287088 0.000000 40 H 4.752815 4.282704 4.941461 2.469767 0.000000 41 H 8.189367 8.841164 10.147755 7.409367 5.483234 42 H 10.990032 12.191764 13.895907 11.621807 9.513988 43 H 9.595155 11.060914 13.042068 11.528025 9.220004 44 H 5.530423 6.675745 8.660026 8.024395 5.823756 45 H 4.820582 5.442182 7.169079 6.361019 4.323247 46 H 5.807045 6.822089 8.376483 6.278635 3.953158 47 H 5.430816 6.960000 8.834560 7.472869 5.096783 48 H 6.718924 8.081144 9.867299 7.989616 5.618368 41 42 43 44 45 41 H 0.000000 42 H 4.275929 0.000000 43 H 4.940800 2.519933 0.000000 44 H 4.640669 6.229935 4.702390 0.000000 45 H 4.474393 7.182396 6.118840 1.768791 0.000000 46 H 3.382033 6.440502 6.187218 4.648653 4.319713 47 H 4.731609 6.820511 6.074856 4.775410 4.899777 48 H 3.324446 5.108104 4.707141 4.427837 4.770882 46 47 48 46 H 0.000000 47 H 1.770494 0.000000 48 H 1.767593 1.767883 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393424 0.0703519 0.0656439 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.7056222344 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.6657996836 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65150.chk" B after Tr= -0.000016 -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= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 3454 3305. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2370 1184. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54787844 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 -0.000000441 0.000000592 -0.000000625 2 9 0.000000975 0.000001059 0.000000252 3 9 0.000001010 0.000000767 0.000000455 4 8 0.000000080 0.000000001 0.000000133 5 7 0.000000881 -0.000000063 0.000000747 6 7 0.000000531 -0.000000432 0.000000819 7 7 0.000001310 -0.000000051 0.000001223 8 7 -0.000000580 -0.000000062 -0.000000209 9 7 -0.000002094 -0.000002298 -0.000000515 10 6 0.000001006 -0.000000683 0.000001307 11 6 0.000001012 -0.000000031 0.000001028 12 6 0.000000515 0.000000169 0.000000379 13 6 0.000000352 0.000000344 0.000000084 14 6 0.000000101 0.000000642 -0.000000319 15 6 -0.000000047 0.000000819 -0.000000572 16 6 -0.000000050 0.000000267 -0.000000320 17 6 -0.000000536 -0.000000024 -0.000000607 18 6 -0.000000556 -0.000000230 -0.000000692 19 6 -0.000001746 -0.000002017 -0.000000398 20 6 -0.000001026 -0.000000661 -0.000000558 21 6 -0.000001252 -0.000000857 -0.000000753 22 6 -0.000001649 -0.000001245 -0.000000508 23 6 -0.000001598 -0.000001493 -0.000000583 24 6 -0.000001388 -0.000001247 -0.000000672 25 6 -0.000001226 -0.000000800 -0.000000448 26 6 0.000000701 0.000000617 0.000000213 27 6 0.000000674 0.000000576 0.000000305 28 6 0.000001008 0.000000824 0.000000428 29 6 0.000001318 0.000001178 0.000000453 30 6 0.000001276 0.000001264 0.000000410 31 6 0.000000998 0.000000955 0.000000317 32 1 0.000001016 -0.000000800 0.000001398 33 1 0.000001293 0.000000437 0.000000916 34 1 -0.000000135 -0.000000117 -0.000000084 35 1 0.000000294 0.000000908 -0.000000273 36 1 -0.000000881 -0.000000026 -0.000000739 37 1 -0.000001168 -0.000000768 -0.000000589 38 1 -0.000001671 -0.000001503 -0.000000561 39 1 -0.000001395 -0.000001448 -0.000000413 40 1 -0.000000919 -0.000000699 -0.000000348 41 1 0.000000448 0.000000315 0.000000228 42 1 0.000001540 0.000001390 0.000000550 43 1 0.000001511 0.000001523 0.000000453 44 1 0.000000606 0.000000362 0.000000332 45 1 0.000000216 -0.000000128 0.000000249 46 1 -0.000000262 0.000000586 -0.000000576 47 1 -0.000000226 0.000001029 -0.000000833 48 1 0.000000172 0.000001056 -0.000000482 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002298 RMS 0.000000861 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000242 RMS 0.000000051 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 39 DE= 6.09D-11 DEPred=-1.34D-11 R=-4.55D+00 Trust test=-4.55D+00 RLast= 6.27D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 -1 0 0 Eigenvalues --- 0.00160 0.00251 0.00299 0.00389 0.00687 Eigenvalues --- 0.00865 0.01126 0.01351 0.01695 0.01753 Eigenvalues --- 0.01832 0.01867 0.01932 0.02110 0.02124 Eigenvalues --- 0.02183 0.02192 0.02219 0.02229 0.02234 Eigenvalues --- 0.02245 0.02256 0.02266 0.02270 0.02282 Eigenvalues --- 0.02299 0.02310 0.02316 0.02333 0.02401 Eigenvalues --- 0.02501 0.02592 0.02655 0.03740 0.04553 Eigenvalues --- 0.04821 0.05002 0.05369 0.05470 0.05612 Eigenvalues --- 0.05707 0.06001 0.06418 0.06723 0.07196 Eigenvalues --- 0.07534 0.08129 0.08267 0.09515 0.12781 Eigenvalues --- 0.15477 0.15741 0.15882 0.15977 0.15989 Eigenvalues --- 0.15999 0.16000 0.16004 0.16007 0.16008 Eigenvalues --- 0.16032 0.16065 0.16291 0.16704 0.17079 Eigenvalues --- 0.19001 0.19691 0.20849 0.22048 0.22259 Eigenvalues --- 0.22752 0.22980 0.23238 0.23689 0.24007 Eigenvalues --- 0.24428 0.24622 0.24857 0.24998 0.25023 Eigenvalues --- 0.25296 0.25743 0.25980 0.26063 0.27216 Eigenvalues --- 0.29527 0.29756 0.30591 0.30953 0.32557 Eigenvalues --- 0.33706 0.34593 0.34717 0.34982 0.35050 Eigenvalues --- 0.35130 0.35211 0.35458 0.35845 0.35950 Eigenvalues --- 0.35988 0.36016 0.36021 0.36048 0.36192 Eigenvalues --- 0.36458 0.36497 0.36770 0.37256 0.38258 Eigenvalues --- 0.39205 0.41033 0.41523 0.42679 0.42908 Eigenvalues --- 0.43470 0.44225 0.46118 0.46412 0.47066 Eigenvalues --- 0.47196 0.47418 0.47787 0.47996 0.48423 Eigenvalues --- 0.48874 0.49952 0.50492 0.52586 0.52990 Eigenvalues --- 0.53140 0.54184 0.54628 0.56439 0.60602 Eigenvalues --- 0.65611 0.68549 1.28965 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-4.94773686D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.59947897D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005101 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27545 0.00000 0.00000 0.00000 0.00000 3.27545 R2 3.23734 0.00000 0.00000 0.00000 0.00000 3.23734 R3 2.56532 0.00000 0.00000 0.00000 0.00000 2.56532 R4 2.53478 -0.00000 0.00000 -0.00000 -0.00000 2.53478 R5 2.65006 -0.00000 0.00000 -0.00000 -0.00000 2.65006 R6 1.83392 -0.00000 0.00000 -0.00000 -0.00000 1.83392 R7 2.54775 -0.00000 0.00000 -0.00000 -0.00000 2.54774 R8 2.54093 -0.00000 0.00000 0.00000 0.00000 2.54093 R9 2.72097 -0.00000 0.00000 -0.00000 -0.00000 2.72097 R10 2.49165 -0.00000 0.00000 -0.00000 -0.00000 2.49165 R11 2.56303 0.00000 0.00000 0.00000 0.00000 2.56303 R12 2.48691 0.00000 0.00000 -0.00000 -0.00000 2.48691 R13 2.45779 -0.00000 0.00000 0.00000 0.00000 2.45779 R14 2.60049 -0.00000 0.00000 -0.00000 -0.00000 2.60049 R15 2.18994 0.00000 0.00000 0.00000 0.00000 2.18994 R16 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R17 2.03596 0.00000 0.00000 0.00000 0.00000 2.03596 R18 2.92436 0.00000 0.00000 0.00000 0.00000 2.92436 R19 2.05397 0.00000 0.00000 -0.00000 -0.00000 2.05397 R20 2.05527 -0.00000 0.00000 -0.00000 -0.00000 2.05527 R21 2.95011 -0.00000 0.00000 0.00000 0.00000 2.95011 R22 2.86655 -0.00000 0.00000 0.00000 0.00000 2.86655 R23 2.88940 0.00000 0.00000 -0.00000 -0.00000 2.88940 R24 2.83308 0.00000 0.00000 -0.00000 -0.00000 2.83308 R25 2.06002 0.00000 0.00000 -0.00000 -0.00000 2.06002 R26 2.05621 -0.00000 0.00000 -0.00000 -0.00000 2.05621 R27 2.05719 -0.00000 0.00000 -0.00000 -0.00000 2.05719 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58350 -0.00000 0.00000 -0.00000 -0.00000 2.58350 R30 2.03345 0.00000 0.00000 0.00000 0.00000 2.03345 R31 2.77062 -0.00000 0.00000 -0.00000 -0.00000 2.77062 R32 2.69818 0.00000 0.00000 0.00000 0.00000 2.69818 R33 2.64210 -0.00000 0.00000 -0.00000 -0.00000 2.64210 R34 2.64100 -0.00000 0.00000 -0.00000 -0.00000 2.64100 R35 2.61008 0.00000 0.00000 0.00000 0.00000 2.61008 R36 2.04280 -0.00000 0.00000 0.00000 0.00000 2.04280 R37 2.64216 0.00000 0.00000 0.00000 0.00000 2.64216 R38 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R39 2.63992 0.00000 0.00000 0.00000 0.00000 2.63992 R40 2.61246 -0.00000 0.00000 -0.00000 -0.00000 2.61246 R41 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R42 2.04052 -0.00000 0.00000 0.00000 0.00000 2.04052 R43 2.62831 -0.00000 0.00000 -0.00000 -0.00000 2.62831 R44 2.62607 -0.00000 0.00000 0.00000 0.00000 2.62607 R45 2.61276 -0.00000 0.00000 0.00000 0.00000 2.61276 R46 2.03734 -0.00000 0.00000 -0.00000 -0.00000 2.03734 R47 2.61238 0.00000 0.00000 0.00000 0.00000 2.61238 R48 2.62243 0.00000 0.00000 0.00000 0.00000 2.62243 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60803 0.00000 0.00000 -0.00000 -0.00000 2.60803 R51 2.04075 0.00000 0.00000 0.00000 0.00000 2.04075 A1 1.56128 -0.00000 0.00000 -0.00000 -0.00000 1.56128 A2 1.86094 -0.00000 0.00000 0.00000 0.00000 1.86094 A3 1.91584 0.00000 0.00000 0.00000 0.00000 1.91584 A4 2.12337 -0.00000 0.00000 0.00000 0.00000 2.12337 A5 2.24138 -0.00000 0.00000 -0.00000 -0.00000 2.24138 A6 1.78269 0.00000 0.00000 -0.00000 -0.00000 1.78269 A7 1.78443 -0.00000 0.00000 -0.00000 -0.00000 1.78443 A8 1.95915 0.00000 0.00000 -0.00000 -0.00000 1.95915 A9 2.01394 -0.00000 0.00000 0.00000 0.00000 2.01394 A10 2.12032 0.00000 0.00000 -0.00000 -0.00000 2.12032 A11 2.14890 -0.00000 0.00000 -0.00000 -0.00000 2.14890 A12 1.92785 -0.00000 0.00000 -0.00000 -0.00000 1.92785 A13 2.13772 0.00000 0.00000 0.00000 0.00000 2.13772 A14 2.21756 -0.00000 0.00000 -0.00000 -0.00000 2.21756 A15 1.97336 0.00000 0.00000 0.00000 0.00000 1.97336 A16 1.88252 -0.00000 0.00000 -0.00000 -0.00000 1.88252 A17 1.88178 -0.00000 0.00000 0.00000 0.00000 1.88178 A18 1.92858 -0.00000 0.00000 -0.00000 -0.00000 1.92858 A19 1.89594 -0.00000 0.00000 0.00000 0.00000 1.89594 A20 1.90001 0.00000 0.00000 -0.00000 -0.00000 1.90001 A21 1.91750 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000321 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-2.885609D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901138 8.086295 6.690733 2 9 0 -1.728378 11.014365 3.034123 3 9 0 2.309257 9.219972 -0.088445 4 8 0 1.183033 8.321566 4.465793 5 7 0 1.082082 11.276542 4.991516 6 7 0 2.353283 11.065686 5.388071 7 7 0 2.189072 12.999861 4.228919 8 7 0 -0.473187 7.322524 6.508622 9 7 0 3.562741 4.012965 12.045124 10 6 0 2.973017 12.125817 4.907903 11 6 0 1.006432 12.426907 4.299490 12 6 0 0.044177 10.308585 5.234527 13 6 0 0.064053 9.132849 4.228537 14 6 0 -1.251560 8.307406 4.386437 15 6 0 -1.243512 7.077567 3.477981 16 6 0 -1.419503 7.883112 5.814504 17 6 0 -2.169777 7.365912 8.062215 18 6 0 -0.873562 7.026031 7.791391 19 6 0 2.812849 4.525950 11.325764 20 6 0 0.072010 6.389149 8.713277 21 6 0 -0.186686 6.321829 10.085622 22 6 0 0.705761 5.710557 10.944447 23 6 0 1.886732 5.156809 10.440904 24 6 0 2.159014 5.224915 9.072403 25 6 0 1.257240 5.835849 8.221080 26 6 0 0.181206 9.636757 2.802573 27 6 0 1.215643 9.197586 1.983116 28 6 0 1.303598 9.659276 0.682839 29 6 0 0.394450 10.553047 0.148342 30 6 0 -0.638782 11.002662 0.958325 31 6 0 -0.723226 10.538850 2.255418 32 1 0 4.028590 12.277155 5.059664 33 1 0 0.081343 12.794394 3.887278 34 1 0 1.035057 7.887701 5.321172 35 1 0 -2.084290 8.956754 4.115782 36 1 0 -2.728231 7.215796 8.969679 37 1 0 -1.085641 6.764994 10.490655 38 1 0 0.501119 5.664555 12.004145 39 1 0 3.072522 4.797514 8.685221 40 1 0 1.460654 5.884047 7.161711 41 1 0 1.945506 8.504586 2.369609 42 1 0 0.500693 10.889600 -0.871963 43 1 0 -1.373831 11.707982 0.599932 44 1 0 -0.910536 10.826660 5.195702 45 1 0 0.187947 9.910931 6.236566 46 1 0 -0.383957 6.452752 3.711922 47 1 0 -2.151490 6.493578 3.618065 48 1 0 -1.181156 7.376814 2.433263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829054 0.000000 3 F 8.625005 5.410432 0.000000 4 O 4.656840 4.216297 4.776673 0.000000 5 N 5.378760 3.434940 5.616177 3.003075 0.000000 6 N 6.179210 4.712076 5.779345 3.122543 1.348209 7 N 7.490921 4.551499 5.739481 4.791103 2.185591 8 N 2.551756 5.222771 7.406997 2.813236 4.511622 9 N 9.329697 12.578302 13.263019 9.037329 10.424328 10 C 7.348600 5.181649 5.817904 4.227509 2.074583 11 C 6.310948 3.328004 5.588896 4.112501 1.344604 12 C 3.966609 2.912362 5.886400 2.415821 1.439876 13 C 3.993750 2.859988 4.866710 1.402351 2.492778 14 C 2.842496 3.063288 5.791093 2.435926 3.824628 15 C 3.753269 3.991301 5.470966 2.900246 5.032949 16 C 1.733293 4.198889 7.108843 2.963857 4.295417 17 C 1.713126 6.227981 9.483277 5.008877 5.941111 18 C 2.539030 6.266508 8.776989 4.119174 5.452586 19 C 8.173690 11.466192 12.351989 8.007634 9.417470 20 C 3.976254 7.542334 9.512579 4.796846 6.225622 21 C 4.691147 8.609318 10.869251 6.120258 7.218648 22 C 6.062008 9.829987 11.688110 7.001294 8.158382 23 C 6.750509 10.111399 11.294026 6.798002 8.233737 24 C 6.282116 9.224444 9.995208 5.635835 7.378049 25 C 4.969766 7.914257 9.033673 4.504051 6.329448 26 C 5.198323 2.365994 3.613904 2.345141 2.879574 27 C 6.351733 3.615600 2.342618 2.632900 3.659286 28 C 7.499925 4.069114 1.341349 4.014318 4.607529 29 C 7.729726 3.612056 2.345132 4.923592 4.944960 30 C 6.817915 2.344418 3.600646 4.775942 4.393520 31 C 5.516371 1.357507 4.053282 3.665506 3.359994 32 H 8.261043 6.232185 6.229406 4.908825 3.112520 33 H 6.238650 2.677959 5.791931 4.642692 2.127134 34 H 4.172382 4.758486 5.715111 0.970468 3.405162 35 H 2.838188 2.351685 6.086713 3.346845 4.021721 36 H 2.445661 7.117559 10.556639 6.066770 6.843532 37 H 4.413759 8.606400 11.378471 6.623349 7.435967 38 H 6.758144 10.679532 12.733463 8.021936 9.000493 39 H 7.104835 9.676404 9.854844 5.813148 7.719010 40 H 4.908864 7.316219 8.025789 3.645071 5.825124 41 H 6.506692 4.498666 2.585754 2.238046 3.911986 42 H 8.753591 4.499093 2.583111 5.962552 5.904924 43 H 7.248941 2.555797 4.497688 5.740231 5.050115 44 H 3.702326 2.318733 6.393022 3.345339 2.052952 45 H 3.616353 3.891723 6.706948 2.579130 2.052930 46 H 4.228236 4.803664 5.417905 2.552693 5.201498 47 H 3.541188 4.577939 6.408565 3.896053 5.934569 48 H 4.646262 3.727233 4.683933 3.257778 5.184090 6 7 8 9 10 6 N 0.000000 7 N 2.260892 0.000000 8 N 4.822429 6.672093 0.000000 9 N 9.773434 11.989343 7.608860 0.000000 10 C 1.318526 1.356297 6.124561 10.821556 0.000000 11 C 2.202711 1.316014 5.755368 11.718531 2.080451 12 C 2.434902 3.585358 3.287483 9.919645 3.462242 13 C 3.212624 4.412424 2.960522 9.977629 4.228649 14 C 4.648255 5.820816 2.465670 10.013751 5.718325 15 C 5.700041 6.886226 3.136588 10.290179 6.731168 16 C 4.954244 6.458871 1.300605 8.866872 6.173873 17 C 6.426308 8.089196 2.300859 7.743874 7.684706 18 C 5.701516 7.599841 1.376120 6.844969 7.008459 19 C 8.845086 11.070749 6.467126 1.158867 9.948496 20 C 6.175046 8.263954 2.455389 5.378909 7.470347 21 C 7.143011 9.194636 3.725374 4.819617 8.395165 22 C 7.890821 10.021601 4.864659 3.500806 9.095927 23 C 7.788686 10.009678 5.071724 2.586678 8.964441 24 C 6.908447 9.160241 4.231006 3.503762 8.101118 25 C 6.048012 8.254013 2.852559 4.823023 7.313326 26 C 3.666682 4.168508 4.417997 11.335191 4.292091 27 C 4.046942 4.522001 5.181525 11.559982 4.496363 28 C 5.021856 4.951591 6.523582 12.887440 5.169328 29 C 5.617347 5.085143 7.186253 13.940738 5.637023 30 C 5.345941 4.762599 6.661579 13.763205 5.468614 31 C 4.422214 4.293339 5.338259 12.521783 4.818335 32 H 2.093362 2.143891 6.849368 10.830998 1.077111 33 H 3.225294 2.145101 6.092644 12.481350 3.138543 34 H 3.441189 5.353405 2.001065 8.161758 4.678473 35 H 5.075270 5.883973 3.315425 10.918080 6.020529 36 H 7.312410 8.950423 3.339673 7.700183 8.550471 37 H 7.507230 9.423728 4.067250 5.621165 8.739465 38 H 8.739288 10.821739 5.822277 3.478931 9.910340 39 H 7.118883 9.376440 4.866756 3.484936 8.245124 40 H 5.549051 7.730891 2.497094 5.636261 6.806364 41 H 3.979526 4.870714 4.937486 10.789148 4.540047 42 H 6.530783 5.772592 8.255029 14.950431 6.406829 43 H 6.101656 5.247169 7.413233 14.648395 6.134190 44 H 3.278208 3.907050 3.767493 10.646653 4.105194 45 H 2.596552 4.192451 2.685323 8.939496 3.798379 46 H 5.619708 7.053538 2.930187 9.537885 6.699501 47 H 6.658084 7.845084 3.443715 10.479562 7.723107 48 H 5.901773 6.797167 4.136752 11.234229 6.777464 11 12 13 14 15 11 C 0.000000 12 C 2.507492 0.000000 13 C 3.426942 1.547503 0.000000 14 C 4.698550 2.530397 1.561129 0.000000 15 C 5.861106 3.896547 2.548969 1.529006 0.000000 16 C 5.369031 2.891652 2.505608 1.499202 2.477743 17 C 7.061166 4.642922 4.775892 3.903957 4.685755 18 C 6.700538 4.260864 4.244023 3.657666 4.329552 19 C 10.726452 8.843504 8.896630 8.886680 9.195243 20 C 7.537186 5.240654 5.257457 4.914580 5.441768 21 C 8.495577 6.283363 6.501550 6.128392 6.734162 22 C 9.452789 7.360893 7.564875 7.319989 7.836868 23 C 9.557522 7.552627 7.597669 7.512105 7.872105 24 C 8.716526 6.711596 6.566875 6.564452 6.804928 25 C 7.673579 5.513292 5.313597 5.206454 5.503873 26 C 3.272109 2.526763 1.516911 2.515674 3.005903 27 C 3.979682 3.630197 2.524335 3.557451 3.574430 28 C 4.563798 4.767139 3.792832 4.698194 4.578845 29 C 4.595423 5.104091 4.332911 5.070868 5.084131 30 C 3.987304 4.385669 3.832032 4.403618 4.703269 31 C 3.276386 3.084967 2.547517 3.130451 3.707539 32 H 3.119893 4.447628 5.127864 6.640190 7.571823 33 H 1.077384 2.827669 3.677454 4.707319 5.882591 34 H 4.652853 2.617256 1.920181 2.505693 3.040649 35 H 4.650620 2.758515 2.158495 1.090113 2.155236 36 H 7.931837 5.585960 5.826694 4.937437 5.690539 37 H 8.646649 6.438975 6.792838 6.298257 7.021411 38 H 10.263841 8.222136 8.525266 8.251425 8.816791 39 H 9.039414 7.172871 6.907102 7.035380 7.137376 40 H 7.155951 5.029610 4.594423 4.575032 4.723015 41 H 4.471118 3.882940 2.718491 3.785195 3.665339 42 H 5.418765 6.151033 5.412202 6.114645 6.041181 43 H 4.457493 5.044654 4.676066 5.090824 5.453521 44 H 2.653064 1.086915 2.180419 2.667930 4.137287 45 H 3.279073 1.087603 2.157068 2.840150 4.205570 46 H 6.161894 4.167622 2.765958 2.155793 1.088097 47 H 6.755828 4.689156 3.499580 2.165697 1.088619 48 H 5.811349 4.236013 2.803072 2.164681 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.425410 0.000000 18 C 2.222774 1.367128 0.000000 19 C 7.717339 6.598689 5.686107 0.000000 20 C 3.586004 2.530525 1.466151 4.220047 0.000000 21 C 4.711677 3.019427 2.496236 3.709493 1.398137 22 C 5.962639 4.395019 3.763841 2.447144 2.416661 23 C 6.306148 5.195534 4.258302 1.427813 2.792235 24 C 5.521385 4.933840 3.752535 2.448201 2.416609 25 C 4.140996 3.756432 2.478202 3.711443 1.397559 26 C 3.835265 6.192550 5.728589 10.280597 6.745020 27 C 4.832325 7.195244 6.543431 10.566945 7.381754 28 C 6.074868 8.472251 7.887048 11.912210 8.757767 29 C 6.521071 8.908562 8.512573 12.927077 9.528911 30 C 5.824396 8.126201 7.909458 12.702179 9.051465 31 C 4.494979 6.773399 6.558163 11.442463 7.717277 32 H 7.039823 8.459041 7.685554 10.041076 7.979476 33 H 5.485201 7.208748 7.030502 11.452483 8.019821 34 H 2.503649 4.249299 3.238407 7.107534 3.831383 35 H 2.116673 4.255868 4.324773 9.777414 5.690271 36 H 3.480404 1.076056 2.205486 6.594692 2.930944 37 H 4.819547 2.726495 2.720136 4.572630 2.154178 38 H 6.849996 5.056393 4.635802 2.664717 3.396907 39 H 6.159564 5.870819 4.619177 2.667141 3.396641 40 H 3.755866 4.023290 2.673796 4.583906 2.142620 41 H 4.855596 7.116030 6.287208 9.838421 6.944580 42 H 7.578586 9.968316 9.584855 13.950865 10.597861 43 H 6.467107 8.670223 8.595814 13.570311 9.808507 44 H 3.050646 4.666836 4.602581 9.546737 5.747194 45 H 2.621847 3.920328 3.444841 7.860538 4.307027 46 H 2.745748 4.790414 4.148546 8.479548 5.022501 47 H 2.700177 4.528992 4.396961 9.376825 5.560220 48 H 3.427234 5.715119 5.378401 10.156577 6.479543 21 22 23 24 25 21 C 0.000000 22 C 1.381194 0.000000 23 C 2.404696 1.398172 0.000000 24 C 2.780673 2.419161 1.396987 0.000000 25 C 2.407824 2.781466 2.405197 1.382456 0.000000 26 C 8.010424 9.054298 9.017919 7.917501 6.705592 27 C 8.711321 9.629372 9.397469 8.181078 7.086269 28 C 10.088204 11.011376 10.762533 9.527858 8.452564 29 C 10.816214 11.836491 11.716789 10.542369 9.389647 30 C 10.267529 11.381425 11.422414 10.346414 9.112546 31 C 8.909728 10.042592 10.138069 9.111339 7.850452 32 H 8.859725 9.422955 9.178488 8.326552 7.691902 33 H 8.965792 10.018697 10.224586 9.407404 8.281663 34 H 5.161841 6.039008 5.864707 4.735550 3.559344 35 H 6.795787 8.059333 8.379485 7.516671 6.144864 36 H 2.916154 4.237659 5.263252 5.278192 4.283531 37 H 1.081002 2.127649 3.379902 3.861485 3.391662 38 H 2.141451 1.080256 2.149756 3.396617 3.861688 39 H 3.860972 3.396956 2.148863 1.080315 2.142152 40 H 3.384470 3.861224 3.385783 2.138435 1.079798 41 H 8.297442 9.103374 8.738242 7.465204 6.468043 42 H 11.891413 12.903182 12.758016 11.564129 10.430542 43 H 10.972615 12.136837 12.263519 11.238056 9.974286 44 H 6.687958 7.863523 8.214869 7.471980 6.225782 45 H 5.276100 6.330515 6.569932 5.821152 4.657035 46 H 6.378097 7.351719 7.219052 6.058799 4.838038 47 H 6.761602 7.902714 8.040232 7.066806 5.765397 48 H 7.788489 8.875648 8.857916 7.737285 6.466775 26 27 28 29 30 26 C 0.000000 27 C 1.390842 0.000000 28 C 2.398655 1.382612 0.000000 29 C 2.816027 2.424465 1.382412 0.000000 30 C 2.437074 2.783414 2.377692 1.387731 0.000000 31 C 1.389658 2.373258 2.711950 2.385199 1.380110 32 H 5.183486 5.182814 5.782341 6.348276 6.342688 33 H 3.340244 4.224867 4.646644 4.370505 3.508226 34 H 3.183017 3.590408 4.972397 5.854282 5.615974 35 H 2.705437 3.936474 4.874056 4.942964 4.030480 36 H 7.235956 8.264000 9.534042 9.935008 9.104282 37 H 8.304126 9.142845 10.501361 11.113211 10.441400 38 H 10.027445 10.649595 12.032196 12.824539 12.320913 39 H 8.147609 8.229633 9.529111 10.638447 10.582182 40 H 5.892529 6.152838 7.500188 8.492568 8.312031 41 H 2.140566 1.078112 2.142557 3.396468 3.861432 42 H 3.895370 3.394929 2.139103 1.079619 2.158967 43 H 3.399962 3.862728 3.372343 2.159775 1.079916 44 H 2.887011 4.182730 5.160534 5.220508 4.249729 45 H 3.444927 4.433606 5.670265 6.125475 5.452999 46 H 3.359198 3.616850 4.722815 5.487936 5.324370 47 H 3.998259 4.617608 5.529452 5.916087 5.449252 48 H 2.664538 3.043434 3.801003 4.218040 3.951758 31 32 33 34 35 31 C 0.000000 32 H 5.784916 0.000000 33 H 2.897891 4.150035 0.000000 34 H 4.418031 5.319486 5.200121 0.000000 35 H 2.795796 7.020205 4.412444 3.510864 0.000000 36 H 7.755258 9.303774 8.052656 5.284448 5.196721 37 H 9.066005 9.275502 9.017766 5.699244 6.814698 38 H 10.967928 10.217404 10.811769 7.063256 8.930240 39 H 9.418759 8.366825 9.793749 5.001735 8.048091 40 H 7.106915 7.203105 7.770284 2.753788 5.593375 41 H 3.357589 5.080148 4.917405 3.149792 4.415069 42 H 3.376613 7.039571 5.143390 6.903033 5.941013 43 H 2.128565 7.028466 3.755591 6.533559 4.520532 44 H 2.960269 5.149505 2.562767 3.526833 2.457738 45 H 4.132077 4.662045 3.720871 2.376762 3.251344 46 H 4.351173 7.430387 6.361106 2.581156 3.053565 47 H 4.501219 8.586115 6.690165 3.872756 2.513857 48 H 3.199969 7.619237 5.749629 3.675952 2.478454 36 37 38 39 40 36 H 0.000000 37 H 2.283569 0.000000 38 H 4.695001 2.453452 0.000000 39 H 6.291084 4.941750 4.287089 0.000000 40 H 4.752795 4.282703 4.941462 2.469769 0.000000 41 H 8.189366 8.841120 10.147724 7.409420 5.483297 42 H 10.990027 12.191715 13.895872 11.621859 9.514043 43 H 9.595145 11.060858 13.042029 11.528076 9.220058 44 H 5.530394 6.675651 8.659964 8.024469 5.823844 45 H 4.820555 5.442077 7.169013 6.361110 4.323363 46 H 5.807053 6.822102 8.376490 6.278597 3.953108 47 H 5.430838 6.960043 8.834589 7.472819 5.096719 48 H 6.718936 8.081151 9.867302 7.989590 5.618339 41 42 43 44 45 41 H 0.000000 42 H 4.275929 0.000000 43 H 4.940800 2.519933 0.000000 44 H 4.640669 6.229935 4.702391 0.000000 45 H 4.474391 7.182395 6.118839 1.768791 0.000000 46 H 3.382044 6.440514 6.187226 4.648652 4.319711 47 H 4.731614 6.820516 6.074857 4.775407 4.899778 48 H 3.324445 5.108112 4.707148 4.427838 4.770881 46 47 48 46 H 0.000000 47 H 1.770494 0.000000 48 H 1.767592 1.767883 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393429 0.0703517 0.0656440 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.7058083495 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.6659857950 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65150.chk" B after Tr= 0.000042 0.000014 -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= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2240 260. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3334 646. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54787844 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 -0.000000172 0.000000497 -0.000000525 2 9 0.000000978 0.000001066 0.000000249 3 9 0.000001034 0.000000746 0.000000439 4 8 0.000000126 0.000000084 0.000000068 5 7 0.000000689 -0.000000153 0.000000745 6 7 0.000000607 -0.000000402 0.000000899 7 7 0.000001464 -0.000000266 0.000001408 8 7 -0.000000444 0.000000035 -0.000000645 9 7 -0.000002213 -0.000002212 -0.000000609 10 6 0.000001021 -0.000000411 0.000001100 11 6 0.000001173 0.000000085 0.000000967 12 6 0.000000441 0.000000075 0.000000316 13 6 0.000000229 0.000000353 0.000000026 14 6 0.000000106 0.000000560 -0.000000278 15 6 -0.000000014 0.000000900 -0.000000550 16 6 -0.000000169 0.000000383 -0.000000451 17 6 -0.000000879 0.000000040 -0.000000632 18 6 -0.000000822 -0.000000164 -0.000000424 19 6 -0.000001766 -0.000001984 -0.000000473 20 6 -0.000000988 -0.000000726 -0.000000435 21 6 -0.000001218 -0.000000953 -0.000000468 22 6 -0.000001422 -0.000001425 -0.000000650 23 6 -0.000001670 -0.000001468 -0.000000517 24 6 -0.000001272 -0.000001293 -0.000000233 25 6 -0.000001080 -0.000000819 -0.000000516 26 6 0.000000627 0.000000615 0.000000289 27 6 0.000000731 0.000000560 0.000000228 28 6 0.000000942 0.000000870 0.000000461 29 6 0.000001318 0.000001162 0.000000451 30 6 0.000001318 0.000001246 0.000000385 31 6 0.000000959 0.000001028 0.000000303 32 1 0.000000954 -0.000000829 0.000001395 33 1 0.000001225 0.000000417 0.000000899 34 1 -0.000000139 -0.000000223 0.000000023 35 1 0.000000313 0.000000909 -0.000000277 36 1 -0.000000846 -0.000000022 -0.000000792 37 1 -0.000001222 -0.000000813 -0.000000628 38 1 -0.000001694 -0.000001538 -0.000000669 39 1 -0.000001405 -0.000001370 -0.000000427 40 1 -0.000000892 -0.000000614 -0.000000508 41 1 0.000000482 0.000000276 0.000000228 42 1 0.000001530 0.000001382 0.000000577 43 1 0.000001529 0.000001511 0.000000462 44 1 0.000000571 0.000000403 0.000000348 45 1 0.000000277 -0.000000161 0.000000321 46 1 -0.000000240 0.000000562 -0.000000572 47 1 -0.000000239 0.000001010 -0.000000827 48 1 0.000000161 0.000001072 -0.000000480 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002213 RMS 0.000000861 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 0.000000061 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 40 DE= -1.46D-11 DEPred=-2.89D-11 R= 5.04D-01 Trust test= 5.04D-01 RLast= 1.48D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 -1 0 0 Eigenvalues --- 0.00158 0.00178 0.00320 0.00382 0.00695 Eigenvalues --- 0.00872 0.01125 0.01353 0.01696 0.01759 Eigenvalues --- 0.01836 0.01868 0.01933 0.02110 0.02124 Eigenvalues --- 0.02183 0.02192 0.02219 0.02230 0.02234 Eigenvalues --- 0.02246 0.02256 0.02266 0.02271 0.02282 Eigenvalues --- 0.02299 0.02310 0.02316 0.02334 0.02400 Eigenvalues --- 0.02501 0.02592 0.02657 0.03750 0.04551 Eigenvalues --- 0.04923 0.05014 0.05377 0.05481 0.05611 Eigenvalues --- 0.05707 0.05991 0.06451 0.06740 0.07282 Eigenvalues --- 0.07625 0.08155 0.08328 0.09524 0.12784 Eigenvalues --- 0.15538 0.15763 0.15876 0.15978 0.15992 Eigenvalues --- 0.15999 0.16000 0.16002 0.16006 0.16009 Eigenvalues --- 0.16033 0.16073 0.16287 0.16715 0.17088 Eigenvalues --- 0.19014 0.19671 0.20844 0.22048 0.22294 Eigenvalues --- 0.22719 0.22985 0.23267 0.23700 0.24039 Eigenvalues --- 0.24429 0.24623 0.24884 0.24998 0.25025 Eigenvalues --- 0.25304 0.25817 0.26034 0.26082 0.27260 Eigenvalues --- 0.29606 0.29793 0.30564 0.30967 0.32559 Eigenvalues --- 0.33717 0.34623 0.34718 0.34982 0.35054 Eigenvalues --- 0.35132 0.35212 0.35463 0.35847 0.35950 Eigenvalues --- 0.35990 0.36019 0.36034 0.36047 0.36195 Eigenvalues --- 0.36457 0.36500 0.36769 0.37263 0.38241 Eigenvalues --- 0.39246 0.41120 0.41523 0.42689 0.42919 Eigenvalues --- 0.43475 0.44269 0.46119 0.46385 0.47106 Eigenvalues --- 0.47203 0.47429 0.47820 0.47994 0.48433 Eigenvalues --- 0.48875 0.50099 0.50495 0.52652 0.53012 Eigenvalues --- 0.53122 0.54180 0.54644 0.56444 0.60609 Eigenvalues --- 0.65657 0.68746 1.29024 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-8.03555326D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.44175 0.55825 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002851 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27545 -0.00000 -0.00000 0.00000 -0.00000 3.27545 R2 3.23734 -0.00000 -0.00000 0.00000 -0.00000 3.23734 R3 2.56532 0.00000 -0.00000 -0.00000 -0.00000 2.56532 R4 2.53478 0.00000 0.00000 0.00000 0.00000 2.53478 R5 2.65006 0.00000 0.00000 0.00000 0.00000 2.65006 R6 1.83392 0.00000 0.00000 0.00000 0.00000 1.83392 R7 2.54774 0.00000 0.00000 -0.00000 0.00000 2.54774 R8 2.54093 0.00000 -0.00000 -0.00000 -0.00000 2.54093 R9 2.72097 0.00000 0.00000 -0.00000 0.00000 2.72097 R10 2.49165 0.00000 0.00000 -0.00000 0.00000 2.49165 R11 2.56303 -0.00000 -0.00000 -0.00000 -0.00000 2.56303 R12 2.48691 0.00000 0.00000 0.00000 0.00000 2.48691 R13 2.45779 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0.00000 0.00000 0.00000 3.14038 D97 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D98 -3.13370 -0.00000 0.00000 -0.00000 -0.00000 -3.13370 D99 3.13956 0.00000 0.00000 0.00000 0.00000 3.13956 D100 0.00538 -0.00000 0.00000 -0.00000 0.00000 0.00539 D101 3.13400 -0.00000 -0.00000 -0.00000 -0.00000 3.13400 D102 -0.01415 -0.00000 -0.00000 -0.00000 -0.00000 -0.01415 D103 -0.00351 -0.00000 0.00000 -0.00000 0.00000 -0.00351 D104 3.13152 0.00000 0.00000 0.00000 0.00000 3.13152 D105 0.03077 0.00000 0.00000 0.00000 0.00000 0.03077 D106 -3.13430 0.00000 0.00000 0.00000 0.00000 -3.13430 D107 -3.11498 0.00000 -0.00000 0.00000 -0.00000 -3.11498 D108 0.00313 0.00000 -0.00000 0.00000 0.00000 0.00313 D109 -3.14026 0.00000 0.00000 -0.00000 0.00000 -3.14026 D110 -0.00066 0.00000 -0.00000 -0.00000 -0.00000 -0.00066 D111 0.00795 -0.00000 -0.00000 -0.00000 -0.00000 0.00795 D112 -3.13564 -0.00000 -0.00000 -0.00000 -0.00000 -3.13564 D113 -3.13826 -0.00000 -0.00000 0.00000 -0.00000 -3.13826 D114 -0.00363 -0.00000 -0.00000 0.00000 0.00000 -0.00363 D115 0.00533 0.00000 0.00000 0.00000 0.00000 0.00534 D116 3.13996 0.00000 0.00000 0.00000 0.00000 3.13996 D117 -0.00564 -0.00000 -0.00000 -0.00000 -0.00000 -0.00564 D118 3.13151 -0.00000 0.00000 0.00000 0.00000 3.13151 D119 -3.14016 -0.00000 -0.00000 0.00000 -0.00000 -3.14016 D120 -0.00302 -0.00000 0.00000 0.00000 0.00000 -0.00302 D121 3.11986 0.00000 0.00000 -0.00000 0.00000 3.11986 D122 0.00151 0.00000 0.00000 -0.00000 -0.00000 0.00151 D123 -0.01739 0.00000 0.00000 -0.00000 0.00000 -0.01739 D124 -3.13574 -0.00000 -0.00000 -0.00000 -0.00000 -3.13574 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000178 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-3.471240D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901144 8.086291 6.690735 2 9 0 -1.728374 11.014374 3.034125 3 9 0 2.309244 9.219955 -0.088451 4 8 0 1.183027 8.321564 4.465793 5 7 0 1.082094 11.276538 4.991514 6 7 0 2.353291 11.065676 5.388075 7 7 0 2.189097 12.999847 4.228913 8 7 0 -0.473189 7.322532 6.508626 9 7 0 3.562752 4.012981 12.045124 10 6 0 2.973034 12.125801 4.907903 11 6 0 1.006453 12.426900 4.299483 12 6 0 0.044181 10.308588 5.234527 13 6 0 0.064050 9.132851 4.228537 14 6 0 -1.251565 8.307413 4.386441 15 6 0 -1.243525 7.077575 3.477985 16 6 0 -1.419506 7.883118 5.814508 17 6 0 -2.169784 7.365906 8.062215 18 6 0 -0.873566 7.026031 7.791393 19 6 0 2.812857 4.525963 11.325764 20 6 0 0.072007 6.389151 8.713279 21 6 0 -0.186712 6.321782 10.085618 22 6 0 0.705739 5.710514 10.944441 23 6 0 1.886737 5.156817 10.440905 24 6 0 2.159041 5.224970 9.072410 25 6 0 1.257264 5.835900 8.221088 26 6 0 0.181202 9.636756 2.802573 27 6 0 1.215635 9.197578 1.983114 28 6 0 1.303589 9.659266 0.682835 29 6 0 0.394444 10.553040 0.148338 30 6 0 -0.638784 11.002661 0.958323 31 6 0 -0.723227 10.538853 2.255418 32 1 0 4.028608 12.277133 5.059667 33 1 0 0.081367 12.794391 3.887265 34 1 0 1.035051 7.887701 5.321172 35 1 0 -2.084293 8.956765 4.115789 36 1 0 -2.728239 7.215788 8.969678 37 1 0 -1.085688 6.764906 10.490647 38 1 0 0.501079 5.664476 12.004134 39 1 0 3.072569 4.797608 8.685233 40 1 0 1.460695 5.884134 7.161724 41 1 0 1.945496 8.504576 2.369606 42 1 0 0.500686 10.889590 -0.871967 43 1 0 -1.373830 11.707984 0.599931 44 1 0 -0.910528 10.826670 5.195701 45 1 0 0.187950 9.910934 6.236566 46 1 0 -0.383970 6.452758 3.711921 47 1 0 -2.151504 6.493588 3.618072 48 1 0 -1.181173 7.376822 2.433267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829064 0.000000 3 F 8.625004 5.410432 0.000000 4 O 4.656842 4.216297 4.776673 0.000000 5 N 5.378774 3.434943 5.616180 3.003072 0.000000 6 N 6.179219 4.712081 5.779356 3.122543 1.348209 7 N 7.490938 4.551505 5.739481 4.791098 2.185591 8 N 2.551755 5.222772 7.406995 2.813234 4.511618 9 N 9.329699 12.578300 13.263012 9.037325 10.424315 10 C 7.348612 5.181656 5.817913 4.227506 2.074583 11 C 6.310966 3.328009 5.588893 4.112496 1.344604 12 C 3.966622 2.912362 5.886401 2.415820 1.439876 13 C 3.993755 2.859988 4.866710 1.402351 2.492778 14 C 2.842495 3.063290 5.791092 2.435926 3.824628 15 C 3.753262 3.991301 5.470962 2.900247 5.032948 16 C 1.733293 4.198892 7.108842 2.963857 4.295418 17 C 1.713126 6.227989 9.483276 5.008880 5.941124 18 C 2.539030 6.266513 8.776988 4.119175 5.452590 19 C 8.173692 11.466191 12.351983 8.007630 9.417458 20 C 3.976254 7.542338 9.512577 4.796846 6.225621 21 C 4.691147 8.609337 10.869262 6.120273 7.218681 22 C 6.062008 9.830003 11.688118 7.001305 8.158407 23 C 6.750511 10.111399 11.294022 6.797999 8.233729 24 C 6.282118 9.224428 9.995190 5.635816 7.378008 25 C 4.969768 7.914242 9.033655 4.504030 6.329406 26 C 5.198327 2.365994 3.613904 2.345141 2.879576 27 C 6.351735 3.615600 2.342618 2.632899 3.659287 28 C 7.499926 4.069113 1.341349 4.014318 4.607532 29 C 7.729729 3.612056 2.345132 4.923592 4.944964 30 C 6.817920 2.344418 3.600646 4.775942 4.393525 31 C 5.516377 1.357507 4.053282 3.665506 3.359998 32 H 8.261053 6.232192 6.229419 4.908823 3.112520 33 H 6.238672 2.677961 5.791921 4.642686 2.127134 34 H 4.172383 4.758486 5.715110 0.970468 3.405159 35 H 2.838189 2.351687 6.086713 3.346845 4.021722 36 H 2.445660 7.117568 10.556638 6.066772 6.843545 37 H 4.413759 8.606436 11.378494 6.623377 7.436031 38 H 6.758145 10.679557 12.733479 8.021955 9.000536 39 H 7.104837 9.676376 9.854813 5.813115 7.718943 40 H 4.908867 7.316188 8.025757 3.645026 5.825047 41 H 6.506692 4.498666 2.585754 2.238046 3.911987 42 H 8.753593 4.499093 2.583111 5.962552 5.904928 43 H 7.248948 2.555797 4.497688 5.740231 5.050120 44 H 3.702344 2.318732 6.393022 3.345339 2.052953 45 H 3.616365 3.891723 6.706950 2.579131 2.052930 46 H 4.228230 4.803662 5.417897 2.552693 5.201496 47 H 3.541175 4.577941 6.408562 3.896053 5.934569 48 H 4.646255 3.727230 4.683931 3.257782 5.184090 6 7 8 9 10 6 N 0.000000 7 N 2.260892 0.000000 8 N 4.822422 6.672088 0.000000 9 N 9.773413 11.989322 7.608860 0.000000 10 C 1.318526 1.356297 6.124554 10.821531 0.000000 11 C 2.202711 1.316015 5.755365 11.718517 2.080451 12 C 2.434902 3.585358 3.287481 9.919639 3.462243 13 C 3.212626 4.412423 2.960521 9.977625 4.228649 14 C 4.648255 5.820816 2.465670 10.013751 5.718325 15 C 5.700042 6.886225 3.136592 10.290184 6.731168 16 C 4.954242 6.458873 1.300605 8.866873 6.173872 17 C 6.426315 8.089210 2.300859 7.743877 7.684716 18 C 5.701515 7.599845 1.376120 6.844970 7.008459 19 C 8.845066 11.070730 6.467126 1.158867 9.948473 20 C 6.175041 8.263952 2.455389 5.378910 7.470341 21 C 7.143042 9.194672 3.725378 4.819617 8.395198 22 C 7.890842 10.021629 4.864662 3.500806 9.095951 23 C 7.788670 10.009664 5.071725 2.586678 8.964423 24 C 6.908393 9.160189 4.231003 3.503762 8.101059 25 C 6.047958 8.253963 2.852555 4.823023 7.313270 26 C 3.666688 4.168509 4.417996 11.335187 4.292096 27 C 4.046951 4.522000 5.181524 11.559976 4.496369 28 C 5.021867 4.951593 6.523581 12.887434 5.169337 29 C 5.617358 5.085148 7.186253 13.940733 5.637035 30 C 5.345950 4.762606 6.661579 13.763200 5.468625 31 C 4.422222 4.293344 5.338260 12.521779 4.818343 32 H 2.093362 2.143891 6.849359 10.830966 1.077111 33 H 3.225294 2.145101 6.092644 12.481340 3.138543 34 H 3.441185 5.353399 2.001063 8.161755 4.678467 35 H 5.075271 5.883976 3.315425 10.918080 6.020531 36 H 7.312419 8.950440 3.339673 7.700189 8.550483 37 H 7.507292 9.423800 4.067258 5.621164 8.739533 38 H 8.739330 10.821790 5.822281 3.478931 9.910387 39 H 7.118798 9.376355 4.866751 3.484937 8.245031 40 H 5.548958 7.730803 2.497086 5.636261 6.806268 41 H 3.979533 4.870711 4.937484 10.789142 4.540050 42 H 6.530794 5.772598 8.255028 14.950426 6.406842 43 H 6.101665 5.247178 7.413233 14.648391 6.134202 44 H 3.278208 3.907051 3.767494 10.646651 4.105195 45 H 2.596549 4.192450 2.685320 8.939490 3.798378 46 H 5.619707 7.053533 2.930193 9.537893 6.699498 47 H 6.658084 7.845084 3.443718 10.479567 7.723107 48 H 5.901777 6.797166 4.136755 11.234235 6.777467 11 12 13 14 15 11 C 0.000000 12 C 2.507492 0.000000 13 C 3.426939 1.547503 0.000000 14 C 4.698551 2.530397 1.561129 0.000000 15 C 5.861104 3.896547 2.548969 1.529006 0.000000 16 C 5.369034 2.891654 2.505608 1.499202 2.477743 17 C 7.061182 4.642934 4.775897 3.903956 4.685750 18 C 6.700544 4.260870 4.244026 3.657667 4.329552 19 C 10.726440 8.843500 8.896627 8.886681 9.195248 20 C 7.537188 5.240657 5.257458 4.914581 5.441770 21 C 8.495614 6.283392 6.501567 6.128398 6.734158 22 C 9.452817 7.360915 7.564888 7.319993 7.836865 23 C 9.557514 7.552624 7.597667 7.512105 7.872109 24 C 8.716483 6.711568 6.566858 6.564449 6.804938 25 C 7.673538 5.513262 5.313578 5.206450 5.503883 26 C 3.272107 2.526763 1.516911 2.515673 3.005901 27 C 3.979679 3.630197 2.524335 3.557450 3.574427 28 C 4.563796 4.767140 3.792832 4.698192 4.578841 29 C 4.595422 5.104092 4.332911 5.070867 5.084127 30 C 3.987306 4.385669 3.832032 4.403618 4.703266 31 C 3.276388 3.084967 2.547517 3.130451 3.707537 32 H 3.119893 4.447628 5.127865 6.640191 7.571823 33 H 1.077384 2.827669 3.677451 4.707320 5.882588 34 H 4.652848 2.617255 1.920181 2.505693 3.040650 35 H 4.650623 2.758515 2.158494 1.090113 2.155236 36 H 7.931856 5.585972 5.826699 4.937436 5.690533 37 H 8.646718 6.439029 6.792869 6.298268 7.021403 38 H 10.263890 8.222172 8.525287 8.251432 8.816785 39 H 9.039344 7.172824 6.907073 7.035374 7.137391 40 H 7.155875 5.029553 4.594385 4.575023 4.723033 41 H 4.471113 3.882941 2.718491 3.785194 3.665336 42 H 5.418765 6.151034 5.412202 6.114644 6.041177 43 H 4.457497 5.044655 4.676066 5.090824 5.453519 44 H 2.653066 1.086915 2.180419 2.667932 4.137288 45 H 3.279073 1.087603 2.157068 2.840149 4.205569 46 H 6.161890 4.167622 2.765957 2.155793 1.088097 47 H 6.755828 4.689156 3.499580 2.165697 1.088619 48 H 5.811347 4.236013 2.803073 2.164681 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.425410 0.000000 18 C 2.222774 1.367128 0.000000 19 C 7.717340 6.598692 5.686108 0.000000 20 C 3.586004 2.530526 1.466151 4.220048 0.000000 21 C 4.711680 3.019425 2.496237 3.709493 1.398137 22 C 5.962642 4.395018 3.763841 2.447144 2.416661 23 C 6.306149 5.195537 4.258303 1.427813 2.792236 24 C 5.521383 4.933844 3.752536 2.448201 2.416609 25 C 4.140994 3.756436 2.478202 3.711444 1.397559 26 C 3.835266 6.192554 5.728591 10.280593 6.745021 27 C 4.832324 7.195245 6.543431 10.566940 7.381753 28 C 6.074867 8.472252 7.887048 11.912204 8.757767 29 C 6.521071 8.908565 8.512575 12.927073 9.528911 30 C 5.824398 8.126206 7.909460 12.702176 9.051467 31 C 4.494981 6.773404 6.558166 11.442460 7.717279 32 H 7.039822 8.459048 7.685551 10.041048 7.979467 33 H 5.485206 7.208768 7.030512 11.452476 8.019826 34 H 2.503648 4.249300 3.238408 7.107531 3.831383 35 H 2.116673 4.255869 4.324773 9.777414 5.690272 36 H 3.480404 1.076056 2.205487 6.594698 2.930946 37 H 4.819555 2.726490 2.720138 4.572629 2.154179 38 H 6.849999 5.056392 4.635802 2.664717 3.396908 39 H 6.159560 5.870824 4.619178 2.667142 3.396641 40 H 3.755861 4.023296 2.673797 4.583906 2.142620 41 H 4.855594 7.116030 6.287208 9.838416 6.944578 42 H 7.578585 9.968318 9.584856 13.950861 10.597861 43 H 6.467109 8.670229 8.595818 13.570308 9.808509 44 H 3.050652 4.666852 4.602590 9.546736 5.747199 45 H 2.621848 3.920340 3.444847 7.860533 4.307030 46 H 2.745749 4.790410 4.148547 8.479555 5.022504 47 H 2.700175 4.528982 4.396957 9.376830 5.560220 48 H 3.427234 5.715114 5.378401 10.156583 6.479546 21 22 23 24 25 21 C 0.000000 22 C 1.381194 0.000000 23 C 2.404696 1.398172 0.000000 24 C 2.780673 2.419161 1.396987 0.000000 25 C 2.407824 2.781466 2.405197 1.382456 0.000000 26 C 8.010440 9.054311 9.017916 7.917484 6.705574 27 C 8.711335 9.629382 9.397466 8.181060 7.086250 28 C 10.088216 11.011386 10.762529 9.527840 8.452546 29 C 10.816228 11.836503 11.716786 10.542351 9.389630 30 C 10.267546 11.381438 11.422412 10.346397 9.112529 31 C 8.909745 10.042606 10.138067 9.111322 7.850435 32 H 8.859757 9.422977 9.178465 8.326486 7.691841 33 H 8.965830 10.018727 10.224583 9.407369 8.281628 34 H 5.161855 6.039019 5.864704 4.735533 3.559323 35 H 6.795793 8.059338 8.379486 7.516666 6.144859 36 H 2.916150 4.237658 5.263257 5.278201 4.283539 37 H 1.081002 2.127648 3.379902 3.861484 3.391662 38 H 2.141451 1.080256 2.149756 3.396617 3.861688 39 H 3.860971 3.396955 2.148863 1.080315 2.142152 40 H 3.384470 3.861224 3.385783 2.138434 1.079798 41 H 8.297453 9.103383 8.738238 7.465185 6.468024 42 H 11.891427 12.903193 12.758013 11.564112 10.430525 43 H 10.972633 12.136851 12.263517 11.238040 9.974270 44 H 6.687989 7.863547 8.214869 7.471958 6.225758 45 H 5.276133 6.330539 6.569929 5.821122 4.657002 46 H 6.378094 7.351717 7.219058 6.058813 4.838053 47 H 6.761588 7.902704 8.040236 7.066823 5.765415 48 H 7.788487 8.875647 8.857921 7.737294 6.466784 26 27 28 29 30 26 C 0.000000 27 C 1.390842 0.000000 28 C 2.398655 1.382612 0.000000 29 C 2.816027 2.424465 1.382412 0.000000 30 C 2.437074 2.783414 2.377692 1.387731 0.000000 31 C 1.389658 2.373258 2.711950 2.385199 1.380110 32 H 5.183492 5.182823 5.782354 6.348291 6.342700 33 H 3.340237 4.224858 4.646635 4.370498 3.508221 34 H 3.183017 3.590407 4.972396 5.854282 5.615973 35 H 2.705438 3.936474 4.874057 4.942964 4.030481 36 H 7.235960 8.264001 9.534043 9.935010 9.104287 37 H 8.304156 9.142872 10.501387 11.113239 10.441431 38 H 10.027465 10.649613 12.032214 12.824559 12.320935 39 H 8.147579 8.229602 9.529080 10.638417 10.582153 40 H 5.892494 6.152803 7.500154 8.492535 8.311999 41 H 2.140567 1.078112 2.142557 3.396468 3.861432 42 H 3.895370 3.394929 2.139103 1.079619 2.158967 43 H 3.399962 3.862728 3.372343 2.159775 1.079916 44 H 2.887011 4.182730 5.160534 5.220508 4.249729 45 H 3.444928 4.433607 5.670266 6.125476 5.452999 46 H 3.359193 3.616843 4.722808 5.487929 5.324364 47 H 3.998258 4.617606 5.529449 5.916084 5.449251 48 H 2.664536 3.043432 3.801000 4.218036 3.951754 31 32 33 34 35 31 C 0.000000 32 H 5.784925 0.000000 33 H 2.897888 4.150035 0.000000 34 H 4.418031 5.319481 5.200117 0.000000 35 H 2.795797 7.020207 4.412447 3.510863 0.000000 36 H 7.755264 9.303783 8.052678 5.284450 5.196721 37 H 9.066038 9.275570 9.017836 5.699269 6.814710 38 H 10.967950 10.217451 10.811818 7.063273 8.930246 39 H 9.418730 8.366721 9.793688 5.001705 8.048083 40 H 7.106882 7.203003 7.770218 2.753740 5.593365 41 H 3.357589 5.080155 4.917396 3.149791 4.415069 42 H 3.376613 7.039588 5.143383 6.903033 5.941013 43 H 2.128565 7.028479 3.755589 6.533559 4.520533 44 H 2.960268 5.149506 2.562770 3.526834 2.457739 45 H 4.132077 4.662042 3.720873 2.376762 3.251342 46 H 4.351169 7.430384 6.361101 2.581158 3.053565 47 H 4.501219 8.586115 6.690165 3.872756 2.513858 48 H 3.199966 7.619241 5.749624 3.675955 2.478453 36 37 38 39 40 36 H 0.000000 37 H 2.283553 0.000000 38 H 4.694996 2.453450 0.000000 39 H 6.291095 4.941749 4.287089 0.000000 40 H 4.752806 4.282704 4.941461 2.469768 0.000000 41 H 8.189366 8.841144 10.147740 7.409389 5.483260 42 H 10.990030 12.191743 13.895891 11.621828 9.514011 43 H 9.595151 11.060891 13.042052 11.528047 9.220027 44 H 5.530410 6.675706 8.660002 8.024430 5.823797 45 H 4.820568 5.442137 7.169051 6.361062 4.323300 46 H 5.807049 6.822094 8.376485 6.278616 3.953134 47 H 5.430827 6.960019 8.834571 7.472844 5.096753 48 H 6.718930 8.081147 9.867299 7.989602 5.618354 41 42 43 44 45 41 H 0.000000 42 H 4.275929 0.000000 43 H 4.940800 2.519933 0.000000 44 H 4.640669 6.229935 4.702390 0.000000 45 H 4.474393 7.182396 6.118840 1.768791 0.000000 46 H 3.382038 6.440507 6.187221 4.648653 4.319712 47 H 4.731611 6.820513 6.074857 4.775409 4.899776 48 H 3.324445 5.108107 4.707144 4.427837 4.770881 46 47 48 46 H 0.000000 47 H 1.770494 0.000000 48 H 1.767592 1.767883 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393426 0.0703518 0.0656439 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.7056976194 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.6658750673 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65150.chk" B after Tr= -0.000026 -0.000007 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= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3196 389. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 1305 831. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54787844 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 -0.000000266 0.000000530 -0.000000629 2 9 0.000000992 0.000001059 0.000000245 3 9 0.000001008 0.000000762 0.000000456 4 8 0.000000096 0.000000045 0.000000058 5 7 0.000000727 0.000000020 0.000000647 6 7 0.000000726 -0.000000528 0.000000918 7 7 0.000001115 -0.000000202 0.000001261 8 7 -0.000000435 -0.000000078 -0.000000291 9 7 -0.000002070 -0.000002314 -0.000000489 10 6 0.000001011 -0.000000572 0.000001253 11 6 0.000001174 0.000000189 0.000000951 12 6 0.000000402 0.000000085 0.000000366 13 6 0.000000378 0.000000338 0.000000094 14 6 0.000000096 0.000000616 -0.000000265 15 6 -0.000000044 0.000000826 -0.000000584 16 6 -0.000000332 0.000000431 -0.000000496 17 6 -0.000000561 0.000000004 -0.000000673 18 6 -0.000000736 -0.000000261 -0.000000402 19 6 -0.000001916 -0.000001902 -0.000000563 20 6 -0.000001021 -0.000000649 -0.000000589 21 6 -0.000001216 -0.000000912 -0.000000622 22 6 -0.000001508 -0.000001328 -0.000000562 23 6 -0.000001597 -0.000001488 -0.000000585 24 6 -0.000001378 -0.000001263 -0.000000476 25 6 -0.000001102 -0.000000863 -0.000000378 26 6 0.000000662 0.000000648 0.000000213 27 6 0.000000686 0.000000576 0.000000278 28 6 0.000001009 0.000000826 0.000000417 29 6 0.000001293 0.000001186 0.000000468 30 6 0.000001293 0.000001255 0.000000412 31 6 0.000000982 0.000000976 0.000000302 32 1 0.000001009 -0.000000818 0.000001404 33 1 0.000001356 0.000000372 0.000000960 34 1 -0.000000139 -0.000000157 -0.000000017 35 1 0.000000314 0.000000901 -0.000000265 36 1 -0.000000860 -0.000000029 -0.000000759 37 1 -0.000001203 -0.000000777 -0.000000600 38 1 -0.000001689 -0.000001514 -0.000000626 39 1 -0.000001430 -0.000001398 -0.000000412 40 1 -0.000000904 -0.000000667 -0.000000432 41 1 0.000000462 0.000000296 0.000000235 42 1 0.000001539 0.000001386 0.000000560 43 1 0.000001526 0.000001512 0.000000460 44 1 0.000000626 0.000000362 0.000000335 45 1 0.000000236 -0.000000142 0.000000305 46 1 -0.000000247 0.000000572 -0.000000573 47 1 -0.000000231 0.000001023 -0.000000829 48 1 0.000000167 0.000001063 -0.000000479 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002314 RMS 0.000000860 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000128 RMS 0.000000022 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 41 DE= -5.64D-11 DEPred=-3.47D-11 R= 1.62D+00 Trust test= 1.62D+00 RLast= 8.42D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 -1 0 ITU= 0 Eigenvalues --- 0.00165 0.00224 0.00300 0.00381 0.00693 Eigenvalues --- 0.00867 0.01125 0.01354 0.01696 0.01753 Eigenvalues --- 0.01832 0.01867 0.01933 0.02111 0.02124 Eigenvalues --- 0.02183 0.02192 0.02220 0.02229 0.02234 Eigenvalues --- 0.02245 0.02256 0.02267 0.02271 0.02282 Eigenvalues --- 0.02299 0.02310 0.02316 0.02333 0.02400 Eigenvalues --- 0.02501 0.02593 0.02655 0.03746 0.04554 Eigenvalues --- 0.04846 0.05003 0.05371 0.05469 0.05610 Eigenvalues --- 0.05707 0.05998 0.06435 0.06728 0.07222 Eigenvalues --- 0.07549 0.08142 0.08280 0.09517 0.12782 Eigenvalues --- 0.15499 0.15752 0.15879 0.15977 0.15986 Eigenvalues --- 0.15999 0.16000 0.16003 0.16006 0.16008 Eigenvalues --- 0.16032 0.16066 0.16283 0.16699 0.17077 Eigenvalues --- 0.19006 0.19680 0.20841 0.22048 0.22266 Eigenvalues --- 0.22744 0.22982 0.23237 0.23695 0.24018 Eigenvalues --- 0.24428 0.24623 0.24868 0.24998 0.25022 Eigenvalues --- 0.25309 0.25771 0.25997 0.26072 0.27238 Eigenvalues --- 0.29561 0.29754 0.30570 0.30945 0.32553 Eigenvalues --- 0.33716 0.34607 0.34734 0.34985 0.35051 Eigenvalues --- 0.35133 0.35228 0.35466 0.35848 0.35950 Eigenvalues --- 0.35990 0.36020 0.36029 0.36047 0.36194 Eigenvalues --- 0.36461 0.36497 0.36785 0.37255 0.38252 Eigenvalues --- 0.39219 0.41091 0.41514 0.42690 0.42910 Eigenvalues --- 0.43455 0.44227 0.46121 0.46411 0.47113 Eigenvalues --- 0.47207 0.47438 0.47823 0.48015 0.48421 Eigenvalues --- 0.48872 0.50039 0.50510 0.52617 0.53000 Eigenvalues --- 0.53143 0.54193 0.54632 0.56422 0.60612 Eigenvalues --- 0.65477 0.68643 1.28967 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-4.17010598D-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= 1.64633689D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001133 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27545 -0.00000 0.00000 -0.00000 -0.00000 3.27545 R2 3.23734 0.00000 0.00000 0.00000 0.00000 3.23734 R3 2.56532 -0.00000 0.00000 0.00000 0.00000 2.56532 R4 2.53478 -0.00000 0.00000 -0.00000 -0.00000 2.53478 R5 2.65006 -0.00000 0.00000 -0.00000 -0.00000 2.65006 R6 1.83392 0.00000 0.00000 0.00000 0.00000 1.83392 R7 2.54774 0.00000 0.00000 0.00000 0.00000 2.54775 R8 2.54093 -0.00000 0.00000 -0.00000 -0.00000 2.54093 R9 2.72097 0.00000 0.00000 0.00000 0.00000 2.72097 R10 2.49165 -0.00000 0.00000 0.00000 0.00000 2.49165 R11 2.56303 0.00000 0.00000 0.00000 0.00000 2.56303 R12 2.48691 -0.00000 0.00000 -0.00000 -0.00000 2.48691 R13 2.45779 0.00000 0.00000 0.00000 0.00000 2.45779 R14 2.60049 -0.00000 0.00000 -0.00000 -0.00000 2.60049 R15 2.18994 0.00000 0.00000 0.00000 0.00000 2.18994 R16 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R17 2.03596 -0.00000 0.00000 -0.00000 -0.00000 2.03596 R18 2.92436 0.00000 0.00000 0.00000 0.00000 2.92436 R19 2.05397 -0.00000 0.00000 -0.00000 -0.00000 2.05397 R20 2.05527 0.00000 0.00000 0.00000 0.00000 2.05527 R21 2.95011 0.00000 0.00000 0.00000 0.00000 2.95011 R22 2.86655 0.00000 0.00000 0.00000 0.00000 2.86655 R23 2.88940 0.00000 0.00000 -0.00000 -0.00000 2.88940 R24 2.83308 -0.00000 0.00000 -0.00000 -0.00000 2.83308 R25 2.06002 -0.00000 0.00000 -0.00000 -0.00000 2.06002 R26 2.05621 0.00000 0.00000 -0.00000 -0.00000 2.05621 R27 2.05719 0.00000 0.00000 0.00000 0.00000 2.05719 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58350 -0.00000 0.00000 -0.00000 -0.00000 2.58350 R30 2.03345 0.00000 0.00000 0.00000 0.00000 2.03345 R31 2.77062 -0.00000 0.00000 -0.00000 -0.00000 2.77062 R32 2.69818 -0.00000 0.00000 -0.00000 -0.00000 2.69818 R33 2.64210 -0.00000 0.00000 -0.00000 -0.00000 2.64210 R34 2.64100 -0.00000 0.00000 -0.00000 -0.00000 2.64100 R35 2.61008 -0.00000 0.00000 0.00000 0.00000 2.61008 R36 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 R37 2.64216 -0.00000 0.00000 -0.00000 -0.00000 2.64216 R38 2.04139 -0.00000 0.00000 -0.00000 -0.00000 2.04139 R39 2.63992 -0.00000 0.00000 -0.00000 -0.00000 2.63992 R40 2.61246 -0.00000 0.00000 -0.00000 -0.00000 2.61246 R41 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R42 2.04052 0.00000 0.00000 0.00000 0.00000 2.04052 R43 2.62831 -0.00000 0.00000 -0.00000 -0.00000 2.62831 R44 2.62607 -0.00000 0.00000 -0.00000 -0.00000 2.62607 R45 2.61276 -0.00000 0.00000 0.00000 0.00000 2.61276 R46 2.03734 0.00000 0.00000 0.00000 0.00000 2.03734 R47 2.61238 0.00000 0.00000 0.00000 0.00000 2.61238 R48 2.62243 -0.00000 0.00000 -0.00000 -0.00000 2.62243 R49 2.04018 -0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60803 -0.00000 0.00000 -0.00000 -0.00000 2.60803 R51 2.04075 -0.00000 0.00000 -0.00000 -0.00000 2.04075 A1 1.56128 0.00000 0.00000 0.00000 0.00000 1.56128 A2 1.86094 0.00000 0.00000 0.00000 0.00000 1.86094 A3 1.91584 0.00000 0.00000 0.00000 0.00000 1.91584 A4 2.12337 0.00000 0.00000 0.00000 0.00000 2.12337 A5 2.24138 -0.00000 0.00000 -0.00000 -0.00000 2.24138 A6 1.78269 -0.00000 0.00000 -0.00000 -0.00000 1.78269 A7 1.78443 0.00000 0.00000 0.00000 0.00000 1.78443 A8 1.95915 0.00000 0.00000 -0.00000 -0.00000 1.95915 A9 2.01394 -0.00000 0.00000 -0.00000 -0.00000 2.01394 A10 2.12032 0.00000 0.00000 -0.00000 -0.00000 2.12032 A11 2.14890 0.00000 0.00000 0.00000 0.00000 2.14890 A12 1.92785 0.00000 0.00000 -0.00000 -0.00000 1.92785 A13 2.13772 -0.00000 0.00000 -0.00000 -0.00000 2.13772 A14 2.21756 0.00000 0.00000 0.00000 0.00000 2.21756 A15 1.97336 0.00000 0.00000 0.00000 0.00000 1.97336 A16 1.88252 -0.00000 0.00000 -0.00000 -0.00000 1.88252 A17 1.88178 -0.00000 0.00000 0.00000 0.00000 1.88178 A18 1.92858 -0.00000 0.00000 -0.00000 -0.00000 1.92858 A19 1.89594 -0.00000 0.00000 -0.00000 -0.00000 1.89594 A20 1.90001 0.00000 0.00000 -0.00000 -0.00000 1.90001 A21 1.91750 0.00000 0.00000 0.00000 0.00000 1.91750 A22 1.92777 0.00000 0.00000 0.00000 0.00000 1.92777 A23 1.86460 -0.00000 0.00000 0.00000 0.00000 1.86460 A24 1.90196 -0.00000 0.00000 -0.00000 -0.00000 1.90196 A25 1.93874 0.00000 0.00000 -0.00000 -0.00000 1.93874 A26 1.91326 -0.00000 0.00000 -0.00000 -0.00000 1.91326 A27 1.93988 0.00000 0.00000 0.00000 0.00000 1.93988 A28 1.91813 0.00000 0.00000 -0.00000 -0.00000 1.91813 A29 1.87935 -0.00000 0.00000 -0.00000 -0.00000 1.87935 A30 1.91655 0.00000 0.00000 0.00000 0.00000 1.91655 A31 1.91307 0.00000 0.00000 0.00000 0.00000 1.91307 A32 1.89601 -0.00000 0.00000 -0.00000 -0.00000 1.89601 A33 1.91589 0.00000 0.00000 0.00000 0.00000 1.91589 A34 1.92905 0.00000 0.00000 -0.00000 -0.00000 1.92905 A35 1.92775 -0.00000 0.00000 -0.00000 -0.00000 1.92775 A36 1.89987 -0.00000 0.00000 0.00000 0.00000 1.89987 A37 1.89542 0.00000 0.00000 -0.00000 -0.00000 1.89542 A38 1.89522 0.00000 0.00000 0.00000 0.00000 1.89522 A39 1.98525 -0.00000 0.00000 0.00000 0.00000 1.98525 A40 2.14614 -0.00000 0.00000 0.00000 0.00000 2.14614 A41 2.15178 0.00000 0.00000 -0.00000 -0.00000 2.15178 A42 1.92914 0.00000 0.00000 -0.00000 -0.00000 1.92914 A43 2.10859 -0.00000 0.00000 0.00000 0.00000 2.10859 A44 2.24521 -0.00000 0.00000 -0.00000 -0.00000 2.24521 A45 1.98991 -0.00000 0.00000 0.00000 0.00000 1.98991 A46 2.08527 0.00000 0.00000 0.00000 0.00000 2.08527 A47 2.20796 0.00000 0.00000 -0.00000 -0.00000 2.20796 A48 2.11620 -0.00000 0.00000 -0.00000 -0.00000 2.11620 A49 2.09149 0.00000 0.00000 -0.00000 -0.00000 2.09149 A50 2.07549 -0.00000 0.00000 0.00000 0.00000 2.07549 A51 2.10840 -0.00000 0.00000 -0.00000 -0.00000 2.10840 A52 2.09659 0.00000 0.00000 -0.00000 -0.00000 2.09659 A53 2.07806 -0.00000 0.00000 0.00000 0.00000 2.07806 A54 2.09106 -0.00000 0.00000 -0.00000 -0.00000 2.09106 A55 2.10181 0.00000 0.00000 0.00000 0.00000 2.10181 A56 2.09028 0.00000 0.00000 0.00000 0.00000 2.09028 A57 2.09400 -0.00000 0.00000 -0.00000 -0.00000 2.09400 A58 2.09695 0.00000 0.00000 -0.00000 -0.00000 2.09695 A59 2.09223 0.00000 0.00000 0.00000 0.00000 2.09223 A60 2.09169 -0.00000 0.00000 -0.00000 -0.00000 2.09169 A61 2.09049 -0.00000 0.00000 -0.00000 -0.00000 2.09049 A62 2.10100 0.00000 0.00000 0.00000 0.00000 2.10100 A63 2.10747 0.00000 0.00000 -0.00000 -0.00000 2.10747 A64 2.08015 -0.00000 0.00000 -0.00000 -0.00000 2.08015 A65 2.09555 -0.00000 0.00000 0.00000 0.00000 2.09555 A66 2.10181 -0.00000 0.00000 0.00000 0.00000 2.10181 A67 2.13590 -0.00000 0.00000 -0.00000 -0.00000 2.13590 A68 2.04547 0.00000 0.00000 0.00000 0.00000 2.04547 A69 2.08975 0.00000 0.00000 -0.00000 -0.00000 2.08975 A70 2.08893 0.00000 0.00000 -0.00000 -0.00000 2.08893 A71 2.10449 -0.00000 0.00000 0.00000 0.00000 2.10449 A72 2.07042 0.00000 0.00000 0.00000 0.00000 2.07042 A73 2.07429 0.00000 0.00000 0.00000 0.00000 2.07429 A74 2.13847 -0.00000 0.00000 -0.00000 -0.00000 2.13847 A75 2.06400 -0.00000 0.00000 0.00000 0.00000 2.06400 A76 2.09697 0.00000 0.00000 -0.00000 -0.00000 2.09697 A77 2.12219 -0.00000 0.00000 -0.00000 -0.00000 2.12219 A78 2.07743 0.00000 0.00000 -0.00000 -0.00000 2.07743 A79 2.12314 -0.00000 0.00000 -0.00000 -0.00000 2.12314 A80 2.08261 0.00000 0.00000 0.00000 0.00000 2.08261 A81 2.07537 0.00000 0.00000 -0.00000 -0.00000 2.07537 A82 2.05636 -0.00000 0.00000 -0.00000 -0.00000 2.05636 A83 2.15123 -0.00000 0.00000 0.00000 0.00000 2.15123 A84 3.14006 -0.00000 0.00000 0.00000 0.00000 3.14006 A85 3.14322 0.00000 0.00000 0.00000 0.00000 3.14322 D1 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00011 D2 3.13486 0.00000 0.00000 0.00000 0.00000 3.13486 D3 0.00582 -0.00000 0.00000 -0.00000 -0.00000 0.00582 D4 -3.11403 -0.00000 0.00000 0.00000 0.00000 -3.11403 D5 1.19292 -0.00000 0.00000 0.00000 0.00000 1.19293 D6 -0.90578 0.00000 0.00000 0.00000 0.00000 -0.90578 D7 -2.98556 0.00000 0.00000 0.00000 0.00000 -2.98556 D8 0.00637 0.00000 0.00000 -0.00000 -0.00000 0.00637 D9 3.07665 0.00000 0.00000 0.00000 0.00000 3.07665 D10 -0.00848 -0.00000 0.00000 0.00000 0.00000 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0.00000 -0.00000 -0.00000 -0.00302 D121 3.11986 -0.00000 0.00000 -0.00000 -0.00000 3.11986 D122 0.00151 0.00000 0.00000 0.00000 0.00000 0.00151 D123 -0.01739 -0.00000 0.00000 -0.00000 -0.00000 -0.01739 D124 -3.13574 0.00000 0.00000 0.00000 0.00000 -3.13574 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 0.000011 0.000004 NO Predicted change in Energy=-1.381422D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901140 8.086296 6.690735 2 9 0 -1.728374 11.014371 3.034125 3 9 0 2.309249 9.219960 -0.088449 4 8 0 1.183031 8.321565 4.465793 5 7 0 1.082089 11.276541 4.991514 6 7 0 2.353289 11.065682 5.388070 7 7 0 2.189084 12.999855 4.228914 8 7 0 -0.473188 7.322529 6.508625 9 7 0 3.562745 4.012971 12.045124 10 6 0 2.973027 12.125810 4.907900 11 6 0 1.006442 12.426904 4.299486 12 6 0 0.044181 10.308587 5.234527 13 6 0 0.064052 9.132850 4.228537 14 6 0 -1.251562 8.307410 4.386439 15 6 0 -1.243518 7.077571 3.477984 16 6 0 -1.419504 7.883117 5.814506 17 6 0 -2.169780 7.365911 8.062215 18 6 0 -0.873564 7.026032 7.791393 19 6 0 2.812852 4.525955 11.325764 20 6 0 0.072008 6.389150 8.713279 21 6 0 -0.186703 6.321799 10.085620 22 6 0 0.705747 5.710528 10.944444 23 6 0 1.886734 5.156812 10.440905 24 6 0 2.159030 5.224948 9.072408 25 6 0 1.257255 5.835880 8.221086 26 6 0 0.181204 9.636756 2.802573 27 6 0 1.215639 9.197581 1.983114 28 6 0 1.303592 9.659269 0.682836 29 6 0 0.394447 10.553042 0.148339 30 6 0 -0.638783 11.002662 0.958324 31 6 0 -0.723226 10.538852 2.255418 32 1 0 4.028600 12.277146 5.059661 33 1 0 0.081354 12.794393 3.887272 34 1 0 1.035054 7.887701 5.321172 35 1 0 -2.084291 8.956761 4.115786 36 1 0 -2.728235 7.215795 8.969679 37 1 0 -1.085671 6.764939 10.490650 38 1 0 0.501093 5.664504 12.004138 39 1 0 3.072551 4.797571 8.685229 40 1 0 1.460680 5.884101 7.161720 41 1 0 1.945500 8.504579 2.369607 42 1 0 0.500688 10.889593 -0.871966 43 1 0 -1.373830 11.707983 0.599932 44 1 0 -0.910530 10.826665 5.195703 45 1 0 0.187951 9.910933 6.236566 46 1 0 -0.383964 6.452755 3.711922 47 1 0 -2.151497 6.493583 3.618070 48 1 0 -1.181165 7.376818 2.433266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829058 0.000000 3 F 8.625004 5.410432 0.000000 4 O 4.656841 4.216297 4.776673 0.000000 5 N 5.378767 3.434940 5.616180 3.003074 0.000000 6 N 6.179215 4.712077 5.779351 3.122544 1.348209 7 N 7.490929 4.551500 5.739484 4.791102 2.185591 8 N 2.551755 5.222771 7.406996 2.813236 4.511621 9 N 9.329699 12.578301 13.263016 9.037327 10.424323 10 C 7.348606 5.181650 5.817909 4.227508 2.074583 11 C 6.310955 3.328004 5.588897 4.112500 1.344604 12 C 3.966615 2.912362 5.886401 2.415820 1.439876 13 C 3.993753 2.859988 4.866710 1.402351 2.492778 14 C 2.842495 3.063289 5.791092 2.435926 3.824628 15 C 3.753265 3.991302 5.470963 2.900246 5.032949 16 C 1.733293 4.198890 7.108842 2.963857 4.295418 17 C 1.713126 6.227985 9.483277 5.008879 5.941118 18 C 2.539030 6.266510 8.776989 4.119175 5.452589 19 C 8.173691 11.466192 12.351987 8.007632 9.417466 20 C 3.976254 7.542336 9.512579 4.796846 6.225623 21 C 4.691147 8.609330 10.869259 6.120268 7.218671 22 C 6.062008 9.829997 11.688116 7.001302 8.158401 23 C 6.750510 10.111399 11.294025 6.798001 8.233735 24 C 6.282117 9.224434 9.995198 5.635824 7.378026 25 C 4.969768 7.914247 9.033663 4.504039 6.329424 26 C 5.198325 2.365994 3.613904 2.345141 2.879575 27 C 6.351733 3.615600 2.342618 2.632900 3.659287 28 C 7.499925 4.069113 1.341349 4.014318 4.607531 29 C 7.729726 3.612056 2.345132 4.923592 4.944962 30 C 6.817917 2.344418 3.600646 4.775942 4.393522 31 C 5.516373 1.357507 4.053282 3.665506 3.359995 32 H 8.261049 6.232187 6.229414 4.908825 3.112520 33 H 6.238659 2.677958 5.791929 4.642690 2.127133 34 H 4.172382 4.758486 5.715111 0.970468 3.405162 35 H 2.838189 2.351686 6.086712 3.346844 4.021721 36 H 2.445660 7.117563 10.556638 6.066771 6.843539 37 H 4.413759 8.606423 11.378487 6.623367 7.436009 38 H 6.758145 10.679548 12.733475 8.021949 9.000523 39 H 7.104836 9.676387 9.854826 5.813128 7.718972 40 H 4.908866 7.316200 8.025770 3.645044 5.825078 41 H 6.506691 4.498666 2.585754 2.238046 3.911988 42 H 8.753591 4.499093 2.583111 5.962552 5.904926 43 H 7.248943 2.555797 4.497688 5.740231 5.050117 44 H 3.702333 2.318733 6.393023 3.345339 2.052952 45 H 3.616360 3.891723 6.706949 2.579130 2.052930 46 H 4.228233 4.803664 5.417900 2.552693 5.201497 47 H 3.541182 4.577941 6.408562 3.896052 5.934569 48 H 4.646258 3.727233 4.683931 3.257780 5.184090 6 7 8 9 10 6 N 0.000000 7 N 2.260892 0.000000 8 N 4.822427 6.672092 0.000000 9 N 9.773427 11.989336 7.608860 0.000000 10 C 1.318526 1.356297 6.124559 10.821548 0.000000 11 C 2.202711 1.316014 5.755367 11.718527 2.080451 12 C 2.434902 3.585358 3.287482 9.919643 3.462243 13 C 3.212625 4.412424 2.960522 9.977627 4.228649 14 C 4.648255 5.820816 2.465670 10.013751 5.718325 15 C 5.700042 6.886226 3.136590 10.290181 6.731168 16 C 4.954244 6.458872 1.300605 8.866873 6.173873 17 C 6.426313 8.089204 2.300859 7.743876 7.684712 18 C 5.701518 7.599844 1.376120 6.844969 7.008461 19 C 8.845079 11.070743 6.467126 1.158867 9.948489 20 C 6.175047 8.263955 2.455389 5.378909 7.470347 21 C 7.143035 9.194661 3.725376 4.819617 8.395190 22 C 7.890839 10.021622 4.864661 3.500806 9.095948 23 C 7.788681 10.009674 5.071724 2.586678 8.964436 24 C 6.908419 9.160214 4.231004 3.503762 8.101087 25 C 6.047983 8.253986 2.852557 4.823023 7.313296 26 C 3.666685 4.168509 4.417997 11.335190 4.292093 27 C 4.046947 4.522002 5.181525 11.559980 4.496366 28 C 5.021861 4.951594 6.523582 12.887438 5.169333 29 C 5.617352 5.085146 7.186253 13.940736 5.637028 30 C 5.345944 4.762602 6.661579 13.763203 5.468618 31 C 4.422217 4.293340 5.338260 12.521781 4.818337 32 H 2.093362 2.143891 6.849366 10.830988 1.077111 33 H 3.225294 2.145101 6.092644 12.481347 3.138543 34 H 3.441189 5.353404 2.001064 8.161757 4.678472 35 H 5.075270 5.883973 3.315425 10.918080 6.020530 36 H 7.312416 8.950432 3.339673 7.700187 8.550479 37 H 7.507273 9.423775 4.067256 5.621164 8.739512 38 H 8.739320 10.821775 5.822279 3.478931 9.910375 39 H 7.118835 9.376392 4.866753 3.484937 8.245072 40 H 5.548997 7.730840 2.497089 5.636261 6.806308 41 H 3.979531 4.870715 4.937486 10.789146 4.540050 42 H 6.530788 5.772596 8.255029 14.950429 6.406835 43 H 6.101659 5.247171 7.413233 14.648393 6.134194 44 H 3.278208 3.907051 3.767493 10.646651 4.105195 45 H 2.596551 4.192450 2.685322 8.939493 3.798379 46 H 5.619708 7.053536 2.930190 9.537888 6.699500 47 H 6.658084 7.845084 3.443716 10.479563 7.723107 48 H 5.901775 6.797167 4.136753 11.234232 6.777466 11 12 13 14 15 11 C 0.000000 12 C 2.507492 0.000000 13 C 3.426941 1.547503 0.000000 14 C 4.698550 2.530397 1.561129 0.000000 15 C 5.861105 3.896547 2.548969 1.529006 0.000000 16 C 5.369032 2.891653 2.505608 1.499202 2.477743 17 C 7.061174 4.642928 4.775895 3.903956 4.685752 18 C 6.700542 4.260867 4.244025 3.657666 4.329552 19 C 10.726448 8.843503 8.896629 8.886680 9.195245 20 C 7.537188 5.240656 5.257458 4.914580 5.441768 21 C 8.495602 6.283382 6.501562 6.128396 6.734159 22 C 9.452808 7.360908 7.564883 7.319991 7.836865 23 C 9.557520 7.552626 7.597668 7.512105 7.872106 24 C 8.716502 6.711579 6.566865 6.564450 6.804933 25 C 7.673555 5.513274 5.313585 5.206451 5.503878 26 C 3.272108 2.526763 1.516911 2.515673 3.005902 27 C 3.979682 3.630198 2.524335 3.557450 3.574427 28 C 4.563799 4.767140 3.792832 4.698193 4.578842 29 C 4.595423 5.104091 4.332911 5.070867 5.084129 30 C 3.987305 4.385669 3.832032 4.403618 4.703268 31 C 3.276386 3.084967 2.547517 3.130451 3.707538 32 H 3.119893 4.447628 5.127865 6.640191 7.571823 33 H 1.077384 2.827669 3.677453 4.707319 5.882590 34 H 4.652852 2.617256 1.920181 2.505692 3.040649 35 H 4.650621 2.758515 2.158494 1.090113 2.155236 36 H 7.931846 5.585966 5.826697 4.937436 5.690536 37 H 8.646693 6.439009 6.792858 6.298264 7.021406 38 H 10.263874 8.222160 8.525280 8.251429 8.816787 39 H 9.039374 7.172842 6.907084 7.035376 7.137384 40 H 7.155906 5.029574 4.594399 4.575026 4.723025 41 H 4.471118 3.882941 2.718491 3.785194 3.665337 42 H 5.418766 6.151034 5.412202 6.114644 6.041178 43 H 4.457494 5.044655 4.676066 5.090824 5.453521 44 H 2.653065 1.086915 2.180419 2.667931 4.137287 45 H 3.279073 1.087603 2.157068 2.840150 4.205570 46 H 6.161892 4.167622 2.765957 2.155793 1.088097 47 H 6.755828 4.689156 3.499580 2.165697 1.088619 48 H 5.811349 4.236013 2.803072 2.164681 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.425409 0.000000 18 C 2.222774 1.367128 0.000000 19 C 7.717339 6.598691 5.686108 0.000000 20 C 3.586004 2.530525 1.466151 4.220047 0.000000 21 C 4.711679 3.019426 2.496237 3.709493 1.398137 22 C 5.962641 4.395018 3.763841 2.447144 2.416661 23 C 6.306148 5.195536 4.258302 1.427813 2.792236 24 C 5.521384 4.933843 3.752536 2.448201 2.416609 25 C 4.140995 3.756435 2.478202 3.711443 1.397559 26 C 3.835266 6.192552 5.728590 10.280595 6.745021 27 C 4.832324 7.195245 6.543432 10.566943 7.381754 28 C 6.074867 8.472252 7.887049 11.912208 8.757768 29 C 6.521071 8.908563 8.512574 12.927075 9.528911 30 C 5.824397 8.126203 7.909459 12.702178 9.051466 31 C 4.494980 6.773401 6.558165 11.442462 7.717278 32 H 7.039824 8.459046 7.685555 10.041068 7.979476 33 H 5.485203 7.208757 7.030507 11.452481 8.019824 34 H 2.503649 4.249300 3.238408 7.107533 3.831384 35 H 2.116673 4.255868 4.324773 9.777414 5.690272 36 H 3.480404 1.076056 2.205487 6.594696 2.930946 37 H 4.819552 2.726492 2.720137 4.572630 2.154179 38 H 6.849998 5.056392 4.635802 2.664717 3.396907 39 H 6.159561 5.870822 4.619178 2.667142 3.396641 40 H 3.755863 4.023294 2.673796 4.583906 2.142620 41 H 4.855595 7.116030 6.287209 9.838420 6.944580 42 H 7.578585 9.968316 9.584856 13.950864 10.597862 43 H 6.467108 8.670225 8.595816 13.570310 9.808508 44 H 3.050647 4.666842 4.602585 9.546736 5.747196 45 H 2.621848 3.920335 3.444845 7.860536 4.307029 46 H 2.745749 4.790412 4.148547 8.479550 5.022502 47 H 2.700176 4.528987 4.396958 9.376826 5.560219 48 H 3.427234 5.715116 5.378401 10.156580 6.479544 21 22 23 24 25 21 C 0.000000 22 C 1.381194 0.000000 23 C 2.404696 1.398172 0.000000 24 C 2.780673 2.419161 1.396987 0.000000 25 C 2.407824 2.781466 2.405197 1.382456 0.000000 26 C 8.010435 9.054307 9.017918 7.917491 6.705582 27 C 8.711331 9.629380 9.397468 8.181068 7.086258 28 C 10.088212 11.011384 10.762531 9.527848 8.452554 29 C 10.816224 11.836499 11.716788 10.542359 9.389637 30 C 10.267540 11.381433 11.422414 10.346404 9.112536 31 C 8.909739 10.042601 10.138069 9.111329 7.850442 32 H 8.859751 9.422976 9.178481 8.326519 7.691870 33 H 8.965815 10.018716 10.224585 9.407384 8.281642 34 H 5.161850 6.039016 5.864706 4.735540 3.559332 35 H 6.795791 8.059336 8.379486 7.516668 6.144860 36 H 2.916151 4.237659 5.263255 5.278198 4.283536 37 H 1.081002 2.127648 3.379902 3.861485 3.391662 38 H 2.141451 1.080256 2.149756 3.396617 3.861688 39 H 3.860971 3.396955 2.148863 1.080315 2.142152 40 H 3.384470 3.861224 3.385783 2.138434 1.079798 41 H 8.297450 9.103381 8.738241 7.465194 6.468033 42 H 11.891423 12.903189 12.758015 11.564120 10.430532 43 H 10.972626 12.136846 12.263518 11.238047 9.974277 44 H 6.687976 7.863538 8.214868 7.471965 6.225766 45 H 5.276122 6.330531 6.569931 5.821134 4.657014 46 H 6.378094 7.351717 7.219054 6.058806 4.838046 47 H 6.761592 7.902706 8.040233 7.066815 5.765407 48 H 7.788488 8.875647 8.857918 7.737289 6.466779 26 27 28 29 30 26 C 0.000000 27 C 1.390842 0.000000 28 C 2.398655 1.382612 0.000000 29 C 2.816027 2.424465 1.382412 0.000000 30 C 2.437074 2.783414 2.377692 1.387731 0.000000 31 C 1.389658 2.373258 2.711950 2.385199 1.380110 32 H 5.183489 5.182819 5.782348 6.348282 6.342692 33 H 3.340242 4.224865 4.646642 4.370504 3.508224 34 H 3.183017 3.590408 4.972397 5.854282 5.615974 35 H 2.705437 3.936473 4.874056 4.942963 4.030480 36 H 7.235958 8.264001 9.534043 9.935008 9.104284 37 H 8.304146 9.142863 10.501378 11.113229 10.441420 38 H 10.027458 10.649607 12.032208 12.824552 12.320928 39 H 8.147591 8.229614 9.529093 10.638429 10.582165 40 H 5.892507 6.152817 7.500167 8.492548 8.312011 41 H 2.140567 1.078112 2.142557 3.396468 3.861432 42 H 3.895370 3.394929 2.139103 1.079619 2.158967 43 H 3.399962 3.862728 3.372343 2.159775 1.079916 44 H 2.887012 4.182731 5.160535 5.220509 4.249730 45 H 3.444927 4.433606 5.670265 6.125475 5.452999 46 H 3.359195 3.616846 4.722811 5.487932 5.324367 47 H 3.998258 4.617606 5.529449 5.916085 5.449252 48 H 2.664537 3.043432 3.801001 4.218037 3.951756 31 32 33 34 35 31 C 0.000000 32 H 5.784919 0.000000 33 H 2.897889 4.150035 0.000000 34 H 4.418031 5.319486 5.200120 0.000000 35 H 2.795796 7.020206 4.412444 3.510863 0.000000 36 H 7.755261 9.303780 8.052665 5.284450 5.196721 37 H 9.066026 9.275550 9.017809 5.699261 6.814706 38 H 10.967943 10.217441 10.811800 7.063268 8.930244 39 H 9.418742 8.366768 9.793713 5.001717 8.048086 40 H 7.106894 7.203047 7.770244 2.753758 5.593368 41 H 3.357589 5.080153 4.917403 3.149792 4.415068 42 H 3.376613 7.039578 5.143389 6.903033 5.941012 43 H 2.128565 7.028470 3.755590 6.533559 4.520532 44 H 2.960269 5.149506 2.562768 3.526833 2.457738 45 H 4.132077 4.662043 3.720872 2.376762 3.251344 46 H 4.351171 7.430386 6.361104 2.581156 3.053565 47 H 4.501220 8.586115 6.690165 3.872755 2.513858 48 H 3.199968 7.619239 5.749627 3.675953 2.478453 36 37 38 39 40 36 H 0.000000 37 H 2.283559 0.000000 38 H 4.694998 2.453451 0.000000 39 H 6.291092 4.941749 4.287088 0.000000 40 H 4.752802 4.282704 4.941462 2.469768 0.000000 41 H 8.189366 8.841136 10.147736 7.409402 5.483275 42 H 10.990028 12.191733 13.895885 11.621841 9.514024 43 H 9.595147 11.060879 13.042044 11.528059 9.220039 44 H 5.530400 6.675684 8.659987 8.024444 5.823813 45 H 4.820562 5.442116 7.169038 6.361080 4.323323 46 H 5.807051 6.822097 8.376486 6.278607 3.953123 47 H 5.430832 6.960027 8.834576 7.472833 5.096739 48 H 6.718932 8.081148 9.867300 7.989596 5.618347 41 42 43 44 45 41 H 0.000000 42 H 4.275929 0.000000 43 H 4.940800 2.519933 0.000000 44 H 4.640670 6.229936 4.702392 0.000000 45 H 4.474392 7.182395 6.118840 1.768791 0.000000 46 H 3.382040 6.440510 6.187224 4.648652 4.319711 47 H 4.731612 6.820514 6.074857 4.775408 4.899777 48 H 3.324444 5.108109 4.707146 4.427838 4.770881 46 47 48 46 H 0.000000 47 H 1.770494 0.000000 48 H 1.767592 1.767883 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393428 0.0703517 0.0656439 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.7057182356 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.6658956820 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65150.chk" B after Tr= 0.000007 0.000003 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2240 260. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 2733 2685. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54787844 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 -0.000000292 0.000000507 -0.000000547 2 9 0.000000967 0.000001058 0.000000257 3 9 0.000001013 0.000000759 0.000000453 4 8 0.000000101 0.000000033 0.000000074 5 7 0.000000732 -0.000000201 0.000000793 6 7 0.000000554 -0.000000410 0.000000822 7 7 0.000001466 -0.000000170 0.000001313 8 7 -0.000000455 0.000000009 -0.000000530 9 7 -0.000002159 -0.000002242 -0.000000574 10 6 0.000000963 -0.000000484 0.000001190 11 6 0.000001171 0.000000040 0.000001014 12 6 0.000000509 0.000000144 0.000000363 13 6 0.000000308 0.000000358 0.000000082 14 6 0.000000096 0.000000610 -0.000000292 15 6 -0.000000044 0.000000854 -0.000000558 16 6 -0.000000112 0.000000311 -0.000000344 17 6 -0.000000807 0.000000050 -0.000000609 18 6 -0.000000745 -0.000000177 -0.000000604 19 6 -0.000001874 -0.000001933 -0.000000537 20 6 -0.000001003 -0.000000698 -0.000000458 21 6 -0.000001245 -0.000000936 -0.000000495 22 6 -0.000001467 -0.000001377 -0.000000612 23 6 -0.000001583 -0.000001514 -0.000000473 24 6 -0.000001320 -0.000001280 -0.000000349 25 6 -0.000001058 -0.000000836 -0.000000534 26 6 0.000000674 0.000000619 0.000000262 27 6 0.000000693 0.000000563 0.000000276 28 6 0.000000996 0.000000839 0.000000409 29 6 0.000001301 0.000001178 0.000000463 30 6 0.000001298 0.000001254 0.000000396 31 6 0.000000996 0.000000992 0.000000302 32 1 0.000000960 -0.000000823 0.000001395 33 1 0.000001219 0.000000440 0.000000885 34 1 -0.000000136 -0.000000158 -0.000000030 35 1 0.000000307 0.000000905 -0.000000273 36 1 -0.000000855 -0.000000030 -0.000000763 37 1 -0.000001203 -0.000000799 -0.000000625 38 1 -0.000001702 -0.000001526 -0.000000645 39 1 -0.000001401 -0.000001383 -0.000000436 40 1 -0.000000907 -0.000000637 -0.000000441 41 1 0.000000470 0.000000290 0.000000238 42 1 0.000001538 0.000001385 0.000000561 43 1 0.000001520 0.000001520 0.000000459 44 1 0.000000597 0.000000382 0.000000335 45 1 0.000000229 -0.000000143 0.000000280 46 1 -0.000000253 0.000000574 -0.000000575 47 1 -0.000000227 0.000001023 -0.000000832 48 1 0.000000167 0.000001060 -0.000000486 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002242 RMS 0.000000860 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 0.000000035 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 42 DE= 1.55D-11 DEPred=-1.38D-12 R=-1.12D+01 Trust test=-1.12D+01 RLast= 3.20D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 -1 ITU= 0 0 Eigenvalues --- 0.00167 0.00180 0.00316 0.00379 0.00694 Eigenvalues --- 0.00870 0.01125 0.01351 0.01696 0.01757 Eigenvalues --- 0.01835 0.01868 0.01933 0.02111 0.02124 Eigenvalues --- 0.02183 0.02192 0.02219 0.02230 0.02234 Eigenvalues --- 0.02246 0.02256 0.02266 0.02271 0.02282 Eigenvalues --- 0.02299 0.02310 0.02316 0.02334 0.02400 Eigenvalues --- 0.02501 0.02593 0.02656 0.03751 0.04552 Eigenvalues --- 0.04900 0.05009 0.05375 0.05478 0.05610 Eigenvalues --- 0.05707 0.05994 0.06446 0.06736 0.07287 Eigenvalues --- 0.07607 0.08149 0.08309 0.09522 0.12785 Eigenvalues --- 0.15530 0.15761 0.15875 0.15978 0.15991 Eigenvalues --- 0.15999 0.16000 0.16002 0.16006 0.16009 Eigenvalues --- 0.16033 0.16070 0.16288 0.16709 0.17087 Eigenvalues --- 0.19014 0.19670 0.20844 0.22049 0.22282 Eigenvalues --- 0.22722 0.22987 0.23248 0.23704 0.24035 Eigenvalues --- 0.24435 0.24623 0.24881 0.24998 0.25025 Eigenvalues --- 0.25318 0.25807 0.26028 0.26090 0.27244 Eigenvalues --- 0.29594 0.29785 0.30588 0.30968 0.32553 Eigenvalues --- 0.33721 0.34622 0.34722 0.34984 0.35052 Eigenvalues --- 0.35131 0.35228 0.35467 0.35849 0.35950 Eigenvalues --- 0.35991 0.36020 0.36032 0.36047 0.36195 Eigenvalues --- 0.36461 0.36501 0.36772 0.37264 0.38243 Eigenvalues --- 0.39234 0.41105 0.41501 0.42689 0.42916 Eigenvalues --- 0.43469 0.44246 0.46121 0.46420 0.47123 Eigenvalues --- 0.47211 0.47447 0.47845 0.48018 0.48424 Eigenvalues --- 0.48873 0.50105 0.50515 0.52665 0.53017 Eigenvalues --- 0.53123 0.54197 0.54650 0.56417 0.60620 Eigenvalues --- 0.65547 0.68740 1.28989 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-2.59759576D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.66931468D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005402 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27545 0.00000 0.00000 0.00000 0.00000 3.27545 R2 3.23734 -0.00000 0.00000 -0.00000 -0.00000 3.23734 R3 2.56532 0.00000 0.00000 0.00000 0.00000 2.56532 R4 2.53478 0.00000 0.00000 -0.00000 -0.00000 2.53478 R5 2.65006 -0.00000 0.00000 -0.00000 -0.00000 2.65006 R6 1.83392 0.00000 0.00000 0.00000 0.00000 1.83392 R7 2.54775 -0.00000 0.00000 -0.00000 -0.00000 2.54774 R8 2.54093 0.00000 0.00000 0.00000 0.00000 2.54093 R9 2.72097 -0.00000 0.00000 -0.00000 -0.00000 2.72097 R10 2.49165 -0.00000 0.00000 -0.00000 -0.00000 2.49165 R11 2.56303 -0.00000 0.00000 0.00000 0.00000 2.56303 R12 2.48691 0.00000 0.00000 0.00000 0.00000 2.48691 R13 2.45779 -0.00000 0.00000 -0.00000 -0.00000 2.45779 R14 2.60049 0.00000 0.00000 0.00000 0.00000 2.60049 R15 2.18994 -0.00000 0.00000 0.00000 0.00000 2.18994 R16 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R17 2.03596 0.00000 0.00000 0.00000 0.00000 2.03596 R18 2.92436 -0.00000 0.00000 0.00000 0.00000 2.92436 R19 2.05397 0.00000 0.00000 -0.00000 -0.00000 2.05397 R20 2.05527 -0.00000 0.00000 -0.00000 -0.00000 2.05527 R21 2.95011 -0.00000 0.00000 -0.00000 -0.00000 2.95011 R22 2.86655 -0.00000 0.00000 0.00000 0.00000 2.86655 R23 2.88940 -0.00000 0.00000 0.00000 0.00000 2.88940 R24 2.83308 -0.00000 0.00000 0.00000 0.00000 2.83308 R25 2.06002 0.00000 0.00000 0.00000 0.00000 2.06002 R26 2.05621 -0.00000 0.00000 0.00000 0.00000 2.05621 R27 2.05719 0.00000 0.00000 0.00000 0.00000 2.05719 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58350 0.00000 0.00000 0.00000 0.00000 2.58350 R30 2.03345 -0.00000 0.00000 -0.00000 -0.00000 2.03345 R31 2.77062 0.00000 0.00000 0.00000 0.00000 2.77062 R32 2.69818 -0.00000 0.00000 -0.00000 -0.00000 2.69818 R33 2.64210 0.00000 0.00000 0.00000 0.00000 2.64210 R34 2.64100 0.00000 0.00000 0.00000 0.00000 2.64100 R35 2.61008 -0.00000 0.00000 -0.00000 -0.00000 2.61008 R36 2.04280 -0.00000 0.00000 -0.00000 -0.00000 2.04280 R37 2.64216 -0.00000 0.00000 -0.00000 -0.00000 2.64216 R38 2.04139 -0.00000 0.00000 -0.00000 -0.00000 2.04139 R39 2.63992 -0.00000 0.00000 -0.00000 -0.00000 2.63992 R40 2.61246 0.00000 0.00000 0.00000 0.00000 2.61246 R41 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R42 2.04052 0.00000 0.00000 -0.00000 -0.00000 2.04052 R43 2.62831 0.00000 0.00000 0.00000 0.00000 2.62831 R44 2.62607 0.00000 0.00000 -0.00000 -0.00000 2.62607 R45 2.61276 -0.00000 0.00000 -0.00000 -0.00000 2.61276 R46 2.03734 0.00000 0.00000 0.00000 0.00000 2.03734 R47 2.61238 -0.00000 0.00000 0.00000 0.00000 2.61238 R48 2.62243 -0.00000 0.00000 -0.00000 -0.00000 2.62243 R49 2.04018 -0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60803 0.00000 0.00000 0.00000 0.00000 2.60803 R51 2.04075 0.00000 0.00000 -0.00000 -0.00000 2.04074 A1 1.56128 0.00000 0.00000 -0.00000 -0.00000 1.56128 A2 1.86094 0.00000 0.00000 -0.00000 -0.00000 1.86094 A3 1.91584 -0.00000 0.00000 -0.00000 -0.00000 1.91584 A4 2.12337 -0.00000 0.00000 -0.00000 -0.00000 2.12337 A5 2.24138 0.00000 0.00000 0.00000 0.00000 2.24138 A6 1.78269 0.00000 0.00000 0.00000 0.00000 1.78269 A7 1.78443 -0.00000 0.00000 -0.00000 -0.00000 1.78443 A8 1.95915 -0.00000 0.00000 0.00000 0.00000 1.95915 A9 2.01394 0.00000 0.00000 -0.00000 -0.00000 2.01394 A10 2.12032 0.00000 0.00000 0.00000 0.00000 2.12032 A11 2.14890 -0.00000 0.00000 -0.00000 -0.00000 2.14890 A12 1.92785 0.00000 0.00000 0.00000 0.00000 1.92785 A13 2.13772 -0.00000 0.00000 -0.00000 -0.00000 2.13772 A14 2.21756 -0.00000 0.00000 0.00000 0.00000 2.21756 A15 1.97336 -0.00000 0.00000 -0.00000 -0.00000 1.97336 A16 1.88252 0.00000 0.00000 0.00000 0.00000 1.88252 A17 1.88178 0.00000 0.00000 -0.00000 -0.00000 1.88178 A18 1.92858 0.00000 0.00000 0.00000 0.00000 1.92858 A19 1.89594 0.00000 0.00000 0.00000 0.00000 1.89594 A20 1.90001 -0.00000 0.00000 -0.00000 -0.00000 1.90001 A21 1.91750 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000340 0.000006 NO RMS Displacement 0.000054 0.000004 NO Predicted change in Energy=-2.169501D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901158 8.086272 6.690732 2 9 0 -1.728366 11.014390 3.034131 3 9 0 2.309222 9.219930 -0.088461 4 8 0 1.183019 8.321555 4.465788 5 7 0 1.082114 11.276528 4.991511 6 7 0 2.353309 11.065653 5.388071 7 7 0 2.189134 12.999825 4.228908 8 7 0 -0.473193 7.322544 6.508632 9 7 0 3.562769 4.013017 12.045129 10 6 0 2.973063 12.125772 4.907900 11 6 0 1.006485 12.426890 4.299479 12 6 0 0.044192 10.308589 5.234526 13 6 0 0.064047 9.132851 4.228537 14 6 0 -1.251573 8.307423 4.386446 15 6 0 -1.243549 7.077588 3.477986 16 6 0 -1.419512 7.883124 5.814512 17 6 0 -2.169796 7.365885 8.062210 18 6 0 -0.873573 7.026028 7.791395 19 6 0 2.812870 4.525991 11.325768 20 6 0 0.072004 6.389153 8.713281 21 6 0 -0.186749 6.321717 10.085610 22 6 0 0.705707 5.710457 10.944434 23 6 0 1.886745 5.156835 10.440908 24 6 0 2.159081 5.225055 9.072424 25 6 0 1.257299 5.835975 8.221102 26 6 0 0.181197 9.636755 2.802572 27 6 0 1.215623 9.197566 1.983109 28 6 0 1.303575 9.659251 0.682829 29 6 0 0.394436 10.553033 0.148336 30 6 0 -0.638785 11.002665 0.958325 31 6 0 -0.723226 10.538859 2.255421 32 1 0 4.028638 12.277094 5.059664 33 1 0 0.081402 12.794390 3.887261 34 1 0 1.035044 7.887698 5.321171 35 1 0 -2.084298 8.956783 4.115801 36 1 0 -2.728256 7.215758 8.969669 37 1 0 -1.085759 6.764779 10.490633 38 1 0 0.501018 5.664366 12.004119 39 1 0 3.072641 4.797750 8.685254 40 1 0 1.460758 5.884259 7.161745 41 1 0 1.945478 8.504557 2.369598 42 1 0 0.500676 10.889581 -0.871971 43 1 0 -1.373826 11.707994 0.599935 44 1 0 -0.910512 10.826680 5.195703 45 1 0 0.187959 9.910934 6.236565 46 1 0 -0.383994 6.452767 3.711909 47 1 0 -2.151528 6.493604 3.618081 48 1 0 -1.181208 7.376839 2.433268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829083 0.000000 3 F 8.625004 5.410432 0.000000 4 O 4.656848 4.216297 4.776672 0.000000 5 N 5.378805 3.434945 5.616182 3.003070 0.000000 6 N 6.179245 4.712084 5.779363 3.122540 1.348208 7 N 7.490971 4.551511 5.739486 4.791094 2.185591 8 N 2.551755 5.222771 7.406992 2.813232 4.511610 9 N 9.329701 12.578292 13.263006 9.037319 10.424288 10 C 7.348641 5.181661 5.817922 4.227503 2.074583 11 C 6.311000 3.328013 5.588893 4.112493 1.344604 12 C 3.966650 2.912362 5.886402 2.415820 1.439876 13 C 3.993766 2.859989 4.866710 1.402351 2.492777 14 C 2.842494 3.063291 5.791090 2.435926 3.824628 15 C 3.753245 3.991299 5.470955 2.900248 5.032948 16 C 1.733293 4.198897 7.108839 2.963857 4.295422 17 C 1.713126 6.228004 9.483276 5.008885 5.941148 18 C 2.539031 6.266519 8.776988 4.119177 5.452597 19 C 8.173694 11.466185 12.351977 8.007625 9.417435 20 C 3.976255 7.542340 9.512576 4.796846 6.225619 21 C 4.691147 8.609362 10.869279 6.120296 7.218726 22 C 6.062009 9.830021 11.688132 7.001323 8.158439 23 C 6.750513 10.111395 11.294018 6.797996 8.233711 24 C 6.282121 9.224404 9.995168 5.635788 7.377943 25 C 4.969771 7.914217 9.033633 4.503999 6.329341 26 C 5.198336 2.365994 3.613904 2.345140 2.879576 27 C 6.351738 3.615600 2.342618 2.632899 3.659288 28 C 7.499929 4.069114 1.341349 4.014317 4.607534 29 C 7.729735 3.612056 2.345132 4.923591 4.944966 30 C 6.817931 2.344418 3.600646 4.775942 4.393528 31 C 5.516390 1.357507 4.053282 3.665505 3.360000 32 H 8.261080 6.232198 6.229432 4.908820 3.112520 33 H 6.238709 2.677964 5.791917 4.642682 2.127133 34 H 4.172387 4.758486 5.715110 0.970468 3.405152 35 H 2.838190 2.351689 6.086713 3.346844 4.021722 36 H 2.445658 7.117584 10.556638 6.066779 6.843575 37 H 4.413759 8.606484 11.378528 6.623418 7.436121 38 H 6.758144 10.679587 12.733504 8.021983 9.000594 39 H 7.104841 9.676335 9.854773 5.813069 7.718840 40 H 4.908872 7.316143 8.025714 3.644961 5.824934 41 H 6.506692 4.498666 2.585754 2.238045 3.911988 42 H 8.753598 4.499093 2.583111 5.962551 5.904931 43 H 7.248960 2.555797 4.497688 5.740231 5.050123 44 H 3.702380 2.318731 6.393021 3.345340 2.052953 45 H 3.616393 3.891722 6.706952 2.579132 2.052930 46 H 4.228219 4.803657 5.417879 2.552691 5.201492 47 H 3.541146 4.577944 6.408557 3.896052 5.934569 48 H 4.646237 3.727223 4.683931 3.257791 5.184092 6 7 8 9 10 6 N 0.000000 7 N 2.260892 0.000000 8 N 4.822410 6.672079 0.000000 9 N 9.773377 11.989283 7.608861 0.000000 10 C 1.318526 1.356297 6.124542 10.821488 0.000000 11 C 2.202711 1.316014 5.755358 11.718488 2.080451 12 C 2.434902 3.585358 3.287476 9.919623 3.462243 13 C 3.212626 4.412423 2.960518 9.977618 4.228650 14 C 4.648254 5.820818 2.465672 10.013753 5.718326 15 C 5.700042 6.886225 3.136602 10.290201 6.731169 16 C 4.954243 6.458877 1.300604 8.866873 6.173874 17 C 6.426336 8.089237 2.300858 7.743880 7.684738 18 C 5.701518 7.599851 1.376120 6.844971 7.008462 19 C 8.845034 11.070697 6.467126 1.158867 9.948436 20 C 6.175033 8.263947 2.455389 5.378911 7.470333 21 C 7.143088 9.194721 3.725383 4.819616 8.395246 22 C 7.890874 10.021663 4.864666 3.500805 9.095984 23 C 7.788644 10.009639 5.071725 2.586678 8.964394 24 C 6.908312 9.160109 4.231000 3.503762 8.100971 25 C 6.047879 8.253888 2.852550 4.823024 7.313187 26 C 3.666692 4.168511 4.417994 11.335180 4.292100 27 C 4.046956 4.522003 5.181522 11.559970 4.496375 28 C 5.021873 4.951598 6.523579 12.887427 5.169346 29 C 5.617365 5.085155 7.186251 13.940726 5.637045 30 C 5.345956 4.762614 6.661578 13.763193 5.468634 31 C 4.422226 4.293349 5.338258 12.521772 4.818349 32 H 2.093362 2.143891 6.849346 10.830915 1.077111 33 H 3.225294 2.145101 6.092639 12.481315 3.138543 34 H 3.441177 5.353392 2.001060 8.161750 4.678460 35 H 5.075270 5.883979 3.315424 10.918079 6.020533 36 H 7.312444 8.950473 3.339673 7.700195 8.550511 37 H 7.507387 9.423902 4.067269 5.621162 8.739634 38 H 8.739392 10.821857 5.822286 3.478930 9.910454 39 H 7.118670 9.376227 4.866745 3.484938 8.244891 40 H 5.548821 7.730676 2.497076 5.636261 6.806128 41 H 3.979538 4.870712 4.937482 10.789136 4.540056 42 H 6.530802 5.772606 8.255027 14.950419 6.406853 43 H 6.101671 5.247186 7.413232 14.648383 6.134211 44 H 3.278207 3.907052 3.767492 10.646638 4.105195 45 H 2.596548 4.192450 2.685312 8.939474 3.798377 46 H 5.619704 7.053527 2.930209 9.537918 6.699493 47 H 6.658083 7.845086 3.443724 10.479582 7.723107 48 H 5.901782 6.797169 4.136765 11.234256 6.777473 11 12 13 14 15 11 C 0.000000 12 C 2.507493 0.000000 13 C 3.426939 1.547503 0.000000 14 C 4.698552 2.530398 1.561129 0.000000 15 C 5.861104 3.896547 2.548969 1.529006 0.000000 16 C 5.369040 2.891659 2.505610 1.499202 2.477743 17 C 7.061209 4.642957 4.775905 3.903956 4.685741 18 C 6.700553 4.260878 4.244030 3.657668 4.329554 19 C 10.726415 8.843486 8.896622 8.886682 9.195263 20 C 7.537186 5.240657 5.257458 4.914582 5.441777 21 C 8.495661 6.283430 6.501590 6.128405 6.734157 22 C 9.452850 7.360942 7.564904 7.319999 7.836868 23 C 9.557495 7.552614 7.597663 7.512107 7.872123 24 C 8.716417 6.711523 6.566832 6.564446 6.804962 25 C 7.673473 5.513215 5.313550 5.206446 5.503907 26 C 3.272107 2.526763 1.516911 2.515673 3.005897 27 C 3.979678 3.630198 2.524335 3.557449 3.574422 28 C 4.563797 4.767141 3.792832 4.698191 4.578835 29 C 4.595425 5.104092 4.332911 5.070867 5.084121 30 C 3.987310 4.385670 3.832032 4.403618 4.703261 31 C 3.276390 3.084968 2.547518 3.130451 3.707533 32 H 3.119893 4.447628 5.127866 6.640191 7.571824 33 H 1.077384 2.827669 3.677449 4.707321 5.882586 34 H 4.652842 2.617253 1.920180 2.505694 3.040657 35 H 4.650626 2.758513 2.158494 1.090113 2.155236 36 H 7.931889 5.585997 5.826708 4.937435 5.690522 37 H 8.646813 6.439103 6.792913 6.298281 7.021394 38 H 10.263952 8.222219 8.525315 8.251440 8.816783 39 H 9.039237 7.172752 6.907030 7.035367 7.137422 40 H 7.155764 5.029466 4.594329 4.575014 4.723071 41 H 4.471112 3.882942 2.718491 3.785192 3.665332 42 H 5.418768 6.151035 5.412202 6.114643 6.041170 43 H 4.457501 5.044655 4.676066 5.090825 5.453514 44 H 2.653067 1.086915 2.180420 2.667935 4.137289 45 H 3.279073 1.087603 2.157068 2.840148 4.205571 46 H 6.161884 4.167622 2.765953 2.155793 1.088097 47 H 6.755830 4.689157 3.499580 2.165697 1.088619 48 H 5.811347 4.236014 2.803076 2.164681 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.425409 0.000000 18 C 2.222775 1.367128 0.000000 19 C 7.717340 6.598695 5.686109 0.000000 20 C 3.586005 2.530527 1.466151 4.220048 0.000000 21 C 4.711685 3.019422 2.496238 3.709493 1.398137 22 C 5.962645 4.395017 3.763842 2.447143 2.416661 23 C 6.306150 5.195539 4.258304 1.427813 2.792237 24 C 5.521381 4.933850 3.752537 2.448201 2.416610 25 C 4.140991 3.756442 2.478203 3.711444 1.397559 26 C 3.835267 6.192561 5.728594 10.280587 6.745022 27 C 4.832323 7.195248 6.543432 10.566935 7.381753 28 C 6.074866 8.472255 7.887049 11.912199 8.757766 29 C 6.521072 8.908570 8.512577 12.927067 9.528911 30 C 5.824399 8.126214 7.909464 12.702170 9.051468 31 C 4.494983 6.773414 6.558170 11.442454 7.717280 32 H 7.039822 8.459069 7.685553 10.041004 7.979456 33 H 5.485213 7.208797 7.030522 11.452455 8.019826 34 H 2.503648 4.249305 3.238410 7.107526 3.831383 35 H 2.116673 4.255868 4.324773 9.777413 5.690271 36 H 3.480403 1.076056 2.205488 6.594704 2.930949 37 H 4.819564 2.726482 2.720140 4.572628 2.154180 38 H 6.850004 5.056388 4.635803 2.664716 3.396908 39 H 6.159556 5.870830 4.619178 2.667142 3.396641 40 H 3.755856 4.023305 2.673798 4.583905 2.142620 41 H 4.855592 7.116031 6.287207 9.838411 6.944577 42 H 7.578585 9.968322 9.584858 13.950855 10.597861 43 H 6.467112 8.670239 8.595822 13.570302 9.808511 44 H 3.050660 4.666879 4.602601 9.546725 5.747203 45 H 2.621851 3.920365 3.444855 7.860519 4.307030 46 H 2.745753 4.790407 4.148556 8.479578 5.022519 47 H 2.700171 4.528961 4.396952 9.376843 5.560222 48 H 3.427233 5.715105 5.378404 10.156602 6.479555 21 22 23 24 25 21 C 0.000000 22 C 1.381194 0.000000 23 C 2.404696 1.398172 0.000000 24 C 2.780672 2.419160 1.396986 0.000000 25 C 2.407823 2.781465 2.405197 1.382456 0.000000 26 C 8.010462 9.054327 9.017913 7.917459 6.705549 27 C 8.711354 9.629398 9.397462 8.181036 7.086225 28 C 10.088235 11.011401 10.762525 9.527817 8.452522 29 C 10.816249 11.836519 11.716782 10.542328 9.389607 30 C 10.267568 11.381455 11.422409 10.346374 9.112505 31 C 8.909768 10.042623 10.138064 9.111298 7.850411 32 H 8.859805 9.423010 9.178430 8.326388 7.691750 33 H 8.965875 10.018760 10.224568 9.407311 8.281572 34 H 5.161875 6.039034 5.864701 4.735507 3.559292 35 H 6.795799 8.059342 8.379485 7.516660 6.144852 36 H 2.916143 4.237656 5.263263 5.278212 4.283550 37 H 1.081002 2.127647 3.379901 3.861484 3.391662 38 H 2.141451 1.080256 2.149756 3.396616 3.861687 39 H 3.860971 3.396955 2.148863 1.080315 2.142152 40 H 3.384470 3.861223 3.385782 2.138434 1.079797 41 H 8.297471 9.103397 8.738234 7.465161 6.467999 42 H 11.891447 12.903209 12.758009 11.564089 10.430502 43 H 10.972655 12.136869 12.263514 11.238016 9.974247 44 H 6.688028 7.863575 8.214862 7.471919 6.225719 45 H 5.276176 6.330569 6.569919 5.821073 4.656948 46 H 6.378099 7.351727 7.219080 6.058847 4.838087 47 H 6.761570 7.902693 8.040247 7.066854 5.765446 48 H 7.788490 8.875654 8.857938 7.737319 6.466808 26 27 28 29 30 26 C 0.000000 27 C 1.390843 0.000000 28 C 2.398656 1.382612 0.000000 29 C 2.816027 2.424465 1.382412 0.000000 30 C 2.437075 2.783414 2.377692 1.387730 0.000000 31 C 1.389658 2.373258 2.711950 2.385199 1.380110 32 H 5.183498 5.182831 5.782365 6.348303 6.342711 33 H 3.340235 4.224854 4.646631 4.370496 3.508221 34 H 3.183016 3.590407 4.972396 5.854282 5.615973 35 H 2.705439 3.936474 4.874058 4.942966 4.030484 36 H 7.235968 8.264005 9.534046 9.935016 9.104296 37 H 8.304198 9.142909 10.501424 11.113279 10.441474 38 H 10.027493 10.649639 12.032240 12.824586 12.320964 39 H 8.147537 8.229560 9.529039 10.638376 10.582112 40 H 5.892443 6.152754 7.500109 8.492491 8.311955 41 H 2.140567 1.078112 2.142557 3.396468 3.861432 42 H 3.895370 3.394929 2.139103 1.079619 2.158967 43 H 3.399962 3.862727 3.372343 2.159775 1.079916 44 H 2.887010 4.182729 5.160533 5.220507 4.249727 45 H 3.444928 4.433608 5.670267 6.125477 5.453000 46 H 3.359183 3.616829 4.722791 5.487913 5.324352 47 H 3.998257 4.617603 5.529446 5.916083 5.449251 48 H 2.664536 3.043434 3.800999 4.218030 3.951746 31 32 33 34 35 31 C 0.000000 32 H 5.784933 0.000000 33 H 2.897887 4.150035 0.000000 34 H 4.418031 5.319472 5.200111 0.000000 35 H 2.795800 7.020208 4.412450 3.510863 0.000000 36 H 7.755274 9.303810 8.052712 5.284456 5.196719 37 H 9.066082 9.275673 9.017926 5.699307 6.814723 38 H 10.967979 10.217520 10.811877 7.063298 8.930254 39 H 9.418688 8.366566 9.793594 5.001663 8.048073 40 H 7.106835 7.202853 7.770121 2.753673 5.593354 41 H 3.357589 5.080161 4.917392 3.149791 4.415069 42 H 3.376613 7.039602 5.143381 6.903032 5.941015 43 H 2.128566 7.028490 3.755591 6.533559 4.520536 44 H 2.960267 5.149505 2.562771 3.526833 2.457739 45 H 4.132077 4.662041 3.720873 2.376760 3.251338 46 H 4.351159 7.430380 6.361094 2.581166 3.053565 47 H 4.501220 8.586115 6.690167 3.872758 2.513861 48 H 3.199960 7.619249 5.749620 3.675967 2.478449 36 37 38 39 40 36 H 0.000000 37 H 2.283530 0.000000 38 H 4.694988 2.453448 0.000000 39 H 6.291109 4.941749 4.287088 0.000000 40 H 4.752822 4.282705 4.941461 2.469766 0.000000 41 H 8.189367 8.841179 10.147765 7.409347 5.483210 42 H 10.990034 12.191782 13.895919 11.621788 9.513969 43 H 9.595161 11.060935 13.042082 11.528006 9.219985 44 H 5.530441 6.675780 8.660048 8.024367 5.823725 45 H 4.820595 5.442219 7.169102 6.360984 4.323204 46 H 5.807044 6.822091 8.376489 6.278659 3.953186 47 H 5.430802 6.959983 8.834549 7.472891 5.096810 48 H 6.718917 8.081143 9.867302 7.989635 5.618388 41 42 43 44 45 41 H 0.000000 42 H 4.275928 0.000000 43 H 4.940800 2.519933 0.000000 44 H 4.640669 6.229933 4.702389 0.000000 45 H 4.474395 7.182397 6.118840 1.768791 0.000000 46 H 3.382023 6.440490 6.187210 4.648654 4.319715 47 H 4.731607 6.820511 6.074858 4.775412 4.899776 48 H 3.324451 5.108101 4.707134 4.427836 4.770884 46 47 48 46 H 0.000000 47 H 1.770494 0.000000 48 H 1.767593 1.767883 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393420 0.0703520 0.0656438 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.7054612691 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.6656387247 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65150.chk" B after Tr= -0.000031 -0.000017 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= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 3.61D-15 for 3019 2808. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2089 329. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54787844 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 -0.000000315 0.000000603 -0.000000587 2 9 0.000001005 0.000001051 0.000000264 3 9 0.000001036 0.000000752 0.000000422 4 8 0.000000158 -0.000000076 0.000000191 5 7 0.000000728 0.000000081 0.000000640 6 7 0.000000738 -0.000000422 0.000001093 7 7 0.000001165 -0.000000083 0.000001392 8 7 -0.000000549 -0.000000009 -0.000000291 9 7 -0.000002161 -0.000002287 -0.000000562 10 6 0.000001011 -0.000000725 0.000001021 11 6 0.000001021 -0.000000047 0.000000973 12 6 0.000000480 -0.000000033 0.000000307 13 6 0.000000294 0.000000523 0.000000115 14 6 0.000000220 0.000000655 -0.000000296 15 6 -0.000000081 0.000000842 -0.000000500 16 6 -0.000000241 0.000000228 -0.000000398 17 6 -0.000000606 -0.000000002 -0.000000669 18 6 -0.000000667 -0.000000253 -0.000000541 19 6 -0.000001710 -0.000001986 -0.000000418 20 6 -0.000001028 -0.000000627 -0.000000528 21 6 -0.000001227 -0.000000914 -0.000000636 22 6 -0.000001564 -0.000001263 -0.000000616 23 6 -0.000001654 -0.000001481 -0.000000539 24 6 -0.000001473 -0.000001225 -0.000000615 25 6 -0.000001048 -0.000000892 -0.000000430 26 6 0.000000725 0.000000611 0.000000166 27 6 0.000000722 0.000000513 0.000000321 28 6 0.000000885 0.000000896 0.000000424 29 6 0.000001396 0.000001164 0.000000420 30 6 0.000001292 0.000001227 0.000000462 31 6 0.000000909 0.000001015 0.000000266 32 1 0.000001036 -0.000000802 0.000001417 33 1 0.000001370 0.000000462 0.000000928 34 1 -0.000000133 -0.000000103 -0.000000105 35 1 0.000000272 0.000000921 -0.000000269 36 1 -0.000000839 -0.000000064 -0.000000720 37 1 -0.000001198 -0.000000742 -0.000000600 38 1 -0.000001686 -0.000001512 -0.000000584 39 1 -0.000001395 -0.000001429 -0.000000414 40 1 -0.000000922 -0.000000681 -0.000000405 41 1 0.000000439 0.000000343 0.000000244 42 1 0.000001544 0.000001382 0.000000565 43 1 0.000001501 0.000001526 0.000000470 44 1 0.000000602 0.000000370 0.000000296 45 1 0.000000236 -0.000000137 0.000000272 46 1 -0.000000265 0.000000577 -0.000000591 47 1 -0.000000234 0.000001026 -0.000000839 48 1 0.000000211 0.000001030 -0.000000511 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002287 RMS 0.000000861 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000164 RMS 0.000000045 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 43 DE= 2.91D-11 DEPred=-2.17D-11 R=-1.34D+00 Trust test=-1.34D+00 RLast= 1.53D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 ITU= -1 0 0 Eigenvalues --- 0.00163 0.00221 0.00302 0.00379 0.00691 Eigenvalues --- 0.00867 0.01126 0.01353 0.01696 0.01753 Eigenvalues --- 0.01833 0.01867 0.01933 0.02111 0.02124 Eigenvalues --- 0.02183 0.02192 0.02220 0.02229 0.02235 Eigenvalues --- 0.02245 0.02256 0.02267 0.02272 0.02282 Eigenvalues --- 0.02299 0.02310 0.02316 0.02333 0.02400 Eigenvalues --- 0.02501 0.02594 0.02656 0.03747 0.04553 Eigenvalues --- 0.04856 0.05007 0.05371 0.05468 0.05610 Eigenvalues --- 0.05707 0.05999 0.06431 0.06729 0.07262 Eigenvalues --- 0.07557 0.08140 0.08282 0.09517 0.12783 Eigenvalues --- 0.15501 0.15748 0.15881 0.15975 0.15987 Eigenvalues --- 0.15999 0.16000 0.16002 0.16006 0.16008 Eigenvalues --- 0.16032 0.16066 0.16287 0.16701 0.17081 Eigenvalues --- 0.19009 0.19674 0.20847 0.22049 0.22259 Eigenvalues --- 0.22747 0.22988 0.23213 0.23705 0.24012 Eigenvalues --- 0.24431 0.24624 0.24868 0.24999 0.25023 Eigenvalues --- 0.25320 0.25770 0.25997 0.26080 0.27233 Eigenvalues --- 0.29558 0.29752 0.30579 0.30950 0.32552 Eigenvalues --- 0.33722 0.34608 0.34732 0.34985 0.35051 Eigenvalues --- 0.35130 0.35238 0.35469 0.35849 0.35950 Eigenvalues --- 0.35990 0.36021 0.36028 0.36048 0.36195 Eigenvalues --- 0.36462 0.36499 0.36778 0.37264 0.38235 Eigenvalues --- 0.39218 0.41090 0.41499 0.42697 0.42912 Eigenvalues --- 0.43445 0.44216 0.46120 0.46407 0.47103 Eigenvalues --- 0.47212 0.47451 0.47843 0.48040 0.48419 Eigenvalues --- 0.48868 0.50044 0.50524 0.52619 0.53008 Eigenvalues --- 0.53106 0.54205 0.54644 0.56398 0.60615 Eigenvalues --- 0.65447 0.68650 1.28967 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-3.85604930D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.62988895D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005096 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27545 0.00000 0.00000 -0.00000 -0.00000 3.27545 R2 3.23734 0.00000 0.00000 0.00000 0.00000 3.23734 R3 2.56532 -0.00000 0.00000 0.00000 0.00000 2.56532 R4 2.53478 0.00000 0.00000 0.00000 0.00000 2.53478 R5 2.65006 0.00000 0.00000 0.00000 0.00000 2.65006 R6 1.83392 -0.00000 0.00000 -0.00000 -0.00000 1.83392 R7 2.54774 0.00000 0.00000 0.00000 0.00000 2.54775 R8 2.54093 -0.00000 0.00000 -0.00000 -0.00000 2.54093 R9 2.72097 0.00000 0.00000 -0.00000 -0.00000 2.72097 R10 2.49165 -0.00000 0.00000 -0.00000 -0.00000 2.49165 R11 2.56303 0.00000 0.00000 0.00000 0.00000 2.56303 R12 2.48691 -0.00000 0.00000 -0.00000 -0.00000 2.48691 R13 2.45779 -0.00000 0.00000 0.00000 0.00000 2.45779 R14 2.60049 -0.00000 0.00000 -0.00000 -0.00000 2.60049 R15 2.18994 -0.00000 0.00000 -0.00000 -0.00000 2.18994 R16 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R17 2.03596 -0.00000 0.00000 -0.00000 -0.00000 2.03596 R18 2.92436 -0.00000 0.00000 -0.00000 -0.00000 2.92436 R19 2.05397 0.00000 0.00000 0.00000 0.00000 2.05397 R20 2.05527 -0.00000 0.00000 0.00000 0.00000 2.05527 R21 2.95011 0.00000 0.00000 0.00000 0.00000 2.95011 R22 2.86655 0.00000 0.00000 0.00000 0.00000 2.86655 R23 2.88940 0.00000 0.00000 -0.00000 -0.00000 2.88940 R24 2.83308 0.00000 0.00000 -0.00000 -0.00000 2.83308 R25 2.06002 0.00000 0.00000 0.00000 0.00000 2.06002 R26 2.05621 -0.00000 0.00000 -0.00000 -0.00000 2.05621 R27 2.05719 0.00000 0.00000 -0.00000 -0.00000 2.05719 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58350 -0.00000 0.00000 -0.00000 -0.00000 2.58350 R30 2.03345 0.00000 0.00000 0.00000 0.00000 2.03345 R31 2.77062 -0.00000 0.00000 -0.00000 -0.00000 2.77062 R32 2.69818 0.00000 0.00000 0.00000 0.00000 2.69818 R33 2.64210 -0.00000 0.00000 -0.00000 -0.00000 2.64210 R34 2.64100 -0.00000 0.00000 -0.00000 -0.00000 2.64100 R35 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-0.00351 0.00000 0.00000 -0.00000 -0.00000 -0.00351 D104 3.13152 -0.00000 0.00000 -0.00000 -0.00000 3.13152 D105 0.03077 -0.00000 0.00000 -0.00000 -0.00000 0.03077 D106 -3.13430 -0.00000 0.00000 -0.00000 -0.00000 -3.13430 D107 -3.11499 0.00000 0.00000 0.00000 0.00000 -3.11498 D108 0.00313 -0.00000 0.00000 0.00000 0.00000 0.00313 D109 -3.14026 -0.00000 0.00000 0.00000 0.00000 -3.14026 D110 -0.00066 0.00000 0.00000 0.00000 0.00000 -0.00066 D111 0.00795 0.00000 0.00000 0.00000 0.00000 0.00795 D112 -3.13564 0.00000 0.00000 0.00000 0.00000 -3.13564 D113 -3.13826 0.00000 0.00000 -0.00000 -0.00000 -3.13826 D114 -0.00363 0.00000 0.00000 0.00000 0.00000 -0.00363 D115 0.00534 -0.00000 0.00000 -0.00000 -0.00000 0.00533 D116 3.13996 -0.00000 0.00000 -0.00000 -0.00000 3.13996 D117 -0.00564 0.00000 0.00000 0.00000 0.00000 -0.00564 D118 3.13151 0.00000 0.00000 -0.00000 -0.00000 3.13151 D119 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D120 -0.00302 -0.00000 0.00000 -0.00000 -0.00000 -0.00302 D121 3.11986 -0.00000 0.00000 -0.00000 -0.00000 3.11986 D122 0.00151 -0.00000 0.00000 -0.00000 -0.00000 0.00151 D123 -0.01739 -0.00000 0.00000 -0.00000 -0.00000 -0.01739 D124 -3.13574 0.00000 0.00000 0.00000 0.00000 -3.13574 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 0.000051 0.000004 NO Predicted change in Energy=-2.450718D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901142 8.086293 6.690734 2 9 0 -1.728374 11.014372 3.034125 3 9 0 2.309247 9.219959 -0.088450 4 8 0 1.183030 8.321565 4.465793 5 7 0 1.082091 11.276540 4.991514 6 7 0 2.353289 11.065680 5.388072 7 7 0 2.189088 12.999853 4.228914 8 7 0 -0.473188 7.322530 6.508625 9 7 0 3.562747 4.012974 12.045124 10 6 0 2.973029 12.125807 4.907901 11 6 0 1.006446 12.426903 4.299485 12 6 0 0.044181 10.308587 5.234527 13 6 0 0.064052 9.132851 4.228537 14 6 0 -1.251563 8.307411 4.386440 15 6 0 -1.243521 7.077572 3.477984 16 6 0 -1.419505 7.883117 5.814507 17 6 0 -2.169781 7.365908 8.062215 18 6 0 -0.873564 7.026031 7.791393 19 6 0 2.812853 4.525958 11.325764 20 6 0 0.072008 6.389150 8.713279 21 6 0 -0.186705 6.321795 10.085619 22 6 0 0.705745 5.710525 10.944443 23 6 0 1.886735 5.156814 10.440905 24 6 0 2.159033 5.224954 9.072408 25 6 0 1.257257 5.835885 8.221087 26 6 0 0.181204 9.636756 2.802573 27 6 0 1.215638 9.197580 1.983114 28 6 0 1.303591 9.659268 0.682836 29 6 0 0.394446 10.553041 0.148339 30 6 0 -0.638783 11.002662 0.958324 31 6 0 -0.723226 10.538852 2.255418 32 1 0 4.028602 12.277142 5.059663 33 1 0 0.081358 12.794393 3.887270 34 1 0 1.035054 7.887701 5.321172 35 1 0 -2.084292 8.956762 4.115787 36 1 0 -2.728236 7.215790 8.969678 37 1 0 -1.085675 6.764931 10.490649 38 1 0 0.501089 5.664497 12.004137 39 1 0 3.072556 4.797581 8.685230 40 1 0 1.460684 5.884109 7.161721 41 1 0 1.945499 8.504578 2.369606 42 1 0 0.500687 10.889592 -0.871966 43 1 0 -1.373831 11.707983 0.599931 44 1 0 -0.910529 10.826666 5.195702 45 1 0 0.187951 9.910933 6.236566 46 1 0 -0.383966 6.452756 3.711921 47 1 0 -2.151499 6.493585 3.618070 48 1 0 -1.181168 7.376820 2.433266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829061 0.000000 3 F 8.625004 5.410432 0.000000 4 O 4.656842 4.216297 4.776673 0.000000 5 N 5.378770 3.434941 5.616180 3.003074 0.000000 6 N 6.179217 4.712078 5.779353 3.122543 1.348209 7 N 7.490933 4.551501 5.739483 4.791100 2.185591 8 N 2.551756 5.222771 7.406995 2.813235 4.511620 9 N 9.329699 12.578301 13.263016 9.037327 10.424321 10 C 7.348609 5.181652 5.817911 4.227507 2.074583 11 C 6.310960 3.328006 5.588896 4.112498 1.344604 12 C 3.966618 2.912362 5.886401 2.415820 1.439876 13 C 3.993754 2.859988 4.866710 1.402351 2.492778 14 C 2.842495 3.063289 5.791092 2.435926 3.824628 15 C 3.753264 3.991301 5.470963 2.900246 5.032949 16 C 1.733293 4.198891 7.108842 2.963857 4.295418 17 C 1.713126 6.227986 9.483277 5.008879 5.941121 18 C 2.539030 6.266511 8.776989 4.119175 5.452590 19 C 8.173691 11.466192 12.351986 8.007632 9.417464 20 C 3.976254 7.542337 9.512578 4.796846 6.225623 21 C 4.691147 8.609332 10.869260 6.120269 7.218673 22 C 6.062008 9.829998 11.688117 7.001303 8.158402 23 C 6.750510 10.111399 11.294024 6.798001 8.233733 24 C 6.282117 9.224433 9.995196 5.635822 7.378021 25 C 4.969768 7.914246 9.033661 4.504036 6.329419 26 C 5.198326 2.365994 3.613904 2.345141 2.879575 27 C 6.351734 3.615600 2.342618 2.632900 3.659287 28 C 7.499925 4.069113 1.341349 4.014318 4.607531 29 C 7.729727 3.612056 2.345132 4.923592 4.944962 30 C 6.817918 2.344418 3.600646 4.775942 4.393523 31 C 5.516375 1.357507 4.053282 3.665506 3.359996 32 H 8.261051 6.232189 6.229416 4.908824 3.112520 33 H 6.238664 2.677959 5.791927 4.642689 2.127133 34 H 4.172383 4.758486 5.715111 0.970468 3.405160 35 H 2.838189 2.351686 6.086712 3.346845 4.021721 36 H 2.445660 7.117565 10.556638 6.066772 6.843542 37 H 4.413759 8.606426 11.378488 6.623369 7.436014 38 H 6.758144 10.679550 12.733476 8.021950 9.000526 39 H 7.104837 9.676385 9.854823 5.813125 7.718964 40 H 4.908866 7.316197 8.025767 3.645039 5.825070 41 H 6.506692 4.498666 2.585754 2.238046 3.911988 42 H 8.753592 4.499093 2.583111 5.962552 5.904927 43 H 7.248945 2.555797 4.497688 5.740231 5.050118 44 H 3.702338 2.318733 6.393022 3.345339 2.052952 45 H 3.616362 3.891723 6.706949 2.579130 2.052930 46 H 4.228232 4.803663 5.417899 2.552693 5.201497 47 H 3.541179 4.577941 6.408562 3.896053 5.934569 48 H 4.646257 3.727231 4.683931 3.257781 5.184090 6 7 8 9 10 6 N 0.000000 7 N 2.260892 0.000000 8 N 4.822425 6.672090 0.000000 9 N 9.773423 11.989332 7.608861 0.000000 10 C 1.318526 1.356297 6.124557 10.821543 0.000000 11 C 2.202711 1.316014 5.755366 11.718524 2.080451 12 C 2.434902 3.585358 3.287482 9.919642 3.462243 13 C 3.212625 4.412424 2.960522 9.977627 4.228649 14 C 4.648255 5.820816 2.465670 10.013751 5.718325 15 C 5.700042 6.886226 3.136591 10.290183 6.731168 16 C 4.954244 6.458872 1.300605 8.866873 6.173873 17 C 6.426315 8.089207 2.300859 7.743876 7.684714 18 C 5.701517 7.599845 1.376120 6.844969 7.008461 19 C 8.845075 11.070739 6.467126 1.158867 9.948484 20 C 6.175045 8.263954 2.455389 5.378909 7.470345 21 C 7.143036 9.194664 3.725376 4.819617 8.395191 22 C 7.890840 10.021623 4.864661 3.500806 9.095948 23 C 7.788678 10.009671 5.071725 2.586678 8.964432 24 C 6.908412 9.160207 4.231004 3.503762 8.101079 25 C 6.047976 8.253980 2.852557 4.823023 7.313289 26 C 3.666686 4.168509 4.417997 11.335189 4.292094 27 C 4.046948 4.522002 5.181525 11.559979 4.496367 28 C 5.021863 4.951594 6.523581 12.887437 5.169334 29 C 5.617354 5.085147 7.186253 13.940736 5.637031 30 C 5.345946 4.762603 6.661579 13.763203 5.468620 31 C 4.422218 4.293342 5.338260 12.521781 4.818339 32 H 2.093362 2.143891 6.849364 10.830981 1.077111 33 H 3.225294 2.145101 6.092644 12.481345 3.138543 34 H 3.441187 5.353402 2.001064 8.161757 4.678470 35 H 5.075270 5.883974 3.315425 10.918080 6.020530 36 H 7.312418 8.950436 3.339673 7.700186 8.550481 37 H 7.507277 9.423781 4.067256 5.621164 8.739517 38 H 8.739322 10.821778 5.822280 3.478930 9.910378 39 H 7.118825 9.376382 4.866753 3.484937 8.245061 40 H 5.548987 7.730830 2.497089 5.636261 6.806297 41 H 3.979531 4.870714 4.937485 10.789145 4.540050 42 H 6.530790 5.772597 8.255028 14.950429 6.406837 43 H 6.101661 5.247173 7.413233 14.648393 6.134196 44 H 3.278208 3.907051 3.767493 10.646652 4.105195 45 H 2.596551 4.192450 2.685321 8.939493 3.798379 46 H 5.619708 7.053535 2.930191 9.537891 6.699499 47 H 6.658084 7.845084 3.443717 10.479565 7.723107 48 H 5.901776 6.797167 4.136754 11.234234 6.777466 11 12 13 14 15 11 C 0.000000 12 C 2.507492 0.000000 13 C 3.426940 1.547503 0.000000 14 C 4.698551 2.530397 1.561129 0.000000 15 C 5.861105 3.896547 2.548969 1.529006 0.000000 16 C 5.369033 2.891653 2.505608 1.499202 2.477743 17 C 7.061177 4.642931 4.775895 3.903956 4.685751 18 C 6.700543 4.260868 4.244025 3.657666 4.329552 19 C 10.726446 8.843502 8.896629 8.886681 9.195247 20 C 7.537188 5.240656 5.257458 4.914580 5.441769 21 C 8.495605 6.283384 6.501563 6.128396 6.734159 22 C 9.452810 7.360909 7.564884 7.319992 7.836866 23 C 9.557518 7.552625 7.597668 7.512105 7.872108 24 C 8.716497 6.711577 6.566863 6.564450 6.804935 25 C 7.673551 5.513271 5.313584 5.206451 5.503880 26 C 3.272108 2.526763 1.516911 2.515673 3.005901 27 C 3.979681 3.630198 2.524335 3.557450 3.574427 28 C 4.563798 4.767140 3.792832 4.698193 4.578841 29 C 4.595423 5.104091 4.332911 5.070867 5.084128 30 C 3.987305 4.385669 3.832032 4.403618 4.703267 31 C 3.276387 3.084967 2.547517 3.130451 3.707537 32 H 3.119893 4.447628 5.127865 6.640191 7.571824 33 H 1.077384 2.827669 3.677452 4.707319 5.882589 34 H 4.652850 2.617256 1.920181 2.505693 3.040650 35 H 4.650621 2.758515 2.158494 1.090113 2.155236 36 H 7.931850 5.585969 5.826698 4.937436 5.690535 37 H 8.646699 6.439014 6.792861 6.298264 7.021405 38 H 10.263877 8.222163 8.525282 8.251430 8.816787 39 H 9.039366 7.172838 6.907082 7.035376 7.137387 40 H 7.155898 5.029569 4.594396 4.575026 4.723028 41 H 4.471117 3.882941 2.718491 3.785194 3.665337 42 H 5.418766 6.151034 5.412202 6.114644 6.041178 43 H 4.457495 5.044655 4.676066 5.090824 5.453520 44 H 2.653065 1.086915 2.180419 2.667931 4.137287 45 H 3.279073 1.087603 2.157068 2.840149 4.205570 46 H 6.161892 4.167622 2.765957 2.155793 1.088097 47 H 6.755828 4.689157 3.499580 2.165697 1.088619 48 H 5.811348 4.236013 2.803073 2.164681 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.425409 0.000000 18 C 2.222774 1.367128 0.000000 19 C 7.717339 6.598691 5.686108 0.000000 20 C 3.586004 2.530526 1.466151 4.220047 0.000000 21 C 4.711679 3.019425 2.496237 3.709493 1.398137 22 C 5.962641 4.395018 3.763841 2.447144 2.416661 23 C 6.306149 5.195536 4.258303 1.427813 2.792236 24 C 5.521384 4.933843 3.752536 2.448201 2.416609 25 C 4.140995 3.756435 2.478202 3.711443 1.397559 26 C 3.835266 6.192553 5.728590 10.280595 6.745021 27 C 4.832324 7.195245 6.543431 10.566942 7.381754 28 C 6.074867 8.472252 7.887048 11.912207 8.757767 29 C 6.521071 8.908564 8.512574 12.927075 9.528911 30 C 5.824397 8.126204 7.909459 12.702178 9.051466 31 C 4.494980 6.773402 6.558165 11.442462 7.717278 32 H 7.039823 8.459048 7.685554 10.041062 7.979473 33 H 5.485204 7.208761 7.030508 11.452479 8.019824 34 H 2.503649 4.249300 3.238408 7.107532 3.831383 35 H 2.116673 4.255868 4.324773 9.777414 5.690271 36 H 3.480404 1.076056 2.205487 6.594696 2.930946 37 H 4.819553 2.726491 2.720137 4.572630 2.154179 38 H 6.849998 5.056392 4.635802 2.664717 3.396907 39 H 6.159561 5.870822 4.619178 2.667142 3.396641 40 H 3.755863 4.023294 2.673797 4.583906 2.142620 41 H 4.855595 7.116030 6.287208 9.838419 6.944579 42 H 7.578585 9.968317 9.584856 13.950863 10.597861 43 H 6.467108 8.670227 8.595817 13.570310 9.808509 44 H 3.050649 4.666847 4.602587 9.546736 5.747197 45 H 2.621848 3.920337 3.444846 7.860535 4.307030 46 H 2.745749 4.790411 4.148547 8.479553 5.022503 47 H 2.700176 4.528985 4.396958 9.376828 5.560220 48 H 3.427234 5.715115 5.378401 10.156581 6.479545 21 22 23 24 25 21 C 0.000000 22 C 1.381194 0.000000 23 C 2.404696 1.398172 0.000000 24 C 2.780673 2.419161 1.396987 0.000000 25 C 2.407824 2.781466 2.405197 1.382456 0.000000 26 C 8.010436 9.054308 9.017918 7.917490 6.705580 27 C 8.711331 9.629380 9.397467 8.181066 7.086256 28 C 10.088213 11.011384 10.762531 9.527846 8.452552 29 C 10.816225 11.836500 11.716788 10.542357 9.389636 30 C 10.267542 11.381434 11.422414 10.346403 9.112534 31 C 8.909740 10.042602 10.138068 9.111327 7.850440 32 H 8.859752 9.422975 9.178476 8.326510 7.691862 33 H 8.965819 10.018719 10.224585 9.407380 8.281638 34 H 5.161851 6.039016 5.864705 4.735538 3.559329 35 H 6.795791 8.059336 8.379486 7.516667 6.144860 36 H 2.916150 4.237658 5.263255 5.278199 4.283537 37 H 1.081002 2.127648 3.379902 3.861485 3.391662 38 H 2.141451 1.080256 2.149756 3.396617 3.861688 39 H 3.860971 3.396955 2.148863 1.080315 2.142152 40 H 3.384470 3.861224 3.385783 2.138434 1.079798 41 H 8.297451 9.103381 8.738240 7.465192 6.468030 42 H 11.891424 12.903190 12.758014 11.564118 10.430530 43 H 10.972628 12.136847 12.263518 11.238045 9.974275 44 H 6.687980 7.863540 8.214869 7.471964 6.225765 45 H 5.276124 6.330533 6.569931 5.821131 4.657011 46 H 6.378094 7.351718 7.219056 6.058809 4.838049 47 H 6.761591 7.902706 8.040234 7.066818 5.765410 48 H 7.788488 8.875647 8.857919 7.737291 6.466782 26 27 28 29 30 26 C 0.000000 27 C 1.390842 0.000000 28 C 2.398655 1.382612 0.000000 29 C 2.816027 2.424465 1.382412 0.000000 30 C 2.437074 2.783414 2.377692 1.387731 0.000000 31 C 1.389658 2.373258 2.711950 2.385199 1.380110 32 H 5.183490 5.182820 5.782350 6.348285 6.342695 33 H 3.340240 4.224862 4.646640 4.370502 3.508224 34 H 3.183017 3.590408 4.972397 5.854282 5.615974 35 H 2.705437 3.936473 4.874056 4.942964 4.030481 36 H 7.235959 8.264001 9.534043 9.935009 9.104285 37 H 8.304148 9.142865 10.501380 11.113231 10.441422 38 H 10.027460 10.649608 12.032210 12.824554 12.320930 39 H 8.147588 8.229611 9.529090 10.638426 10.582162 40 H 5.892504 6.152813 7.500164 8.492545 8.312008 41 H 2.140566 1.078112 2.142557 3.396468 3.861432 42 H 3.895370 3.394929 2.139103 1.079619 2.158967 43 H 3.399962 3.862728 3.372343 2.159775 1.079916 44 H 2.887011 4.182730 5.160535 5.220508 4.249729 45 H 3.444928 4.433607 5.670266 6.125475 5.452999 46 H 3.359195 3.616845 4.722809 5.487930 5.324366 47 H 3.998258 4.617606 5.529449 5.916085 5.449251 48 H 2.664537 3.043432 3.801000 4.218036 3.951755 31 32 33 34 35 31 C 0.000000 32 H 5.784921 0.000000 33 H 2.897889 4.150035 0.000000 34 H 4.418031 5.319484 5.200119 0.000000 35 H 2.795797 7.020206 4.412445 3.510863 0.000000 36 H 7.755262 9.303782 8.052670 5.284450 5.196721 37 H 9.066029 9.275554 9.017815 5.699263 6.814706 38 H 10.967944 10.217443 10.811804 7.063269 8.930245 39 H 9.418739 8.366755 9.793707 5.001714 8.048085 40 H 7.106891 7.203035 7.770237 2.753754 5.593368 41 H 3.357589 5.080154 4.917401 3.149792 4.415068 42 H 3.376613 7.039581 5.143387 6.903033 5.941013 43 H 2.128565 7.028473 3.755590 6.533559 4.520533 44 H 2.960269 5.149506 2.562769 3.526833 2.457738 45 H 4.132077 4.662043 3.720872 2.376762 3.251343 46 H 4.351170 7.430386 6.361103 2.581158 3.053565 47 H 4.501219 8.586115 6.690165 3.872756 2.513858 48 H 3.199967 7.619240 5.749626 3.675954 2.478453 36 37 38 39 40 36 H 0.000000 37 H 2.283557 0.000000 38 H 4.694997 2.453451 0.000000 39 H 6.291092 4.941750 4.287088 0.000000 40 H 4.752803 4.282704 4.941462 2.469768 0.000000 41 H 8.189366 8.841138 10.147737 7.409399 5.483272 42 H 10.990029 12.191735 13.895886 11.621838 9.514021 43 H 9.595148 11.060881 13.042046 11.528056 9.220036 44 H 5.530405 6.675690 8.659991 8.024441 5.823809 45 H 4.820565 5.442121 7.169041 6.361075 4.323317 46 H 5.807050 6.822096 8.376486 6.278611 3.953127 47 H 5.430830 6.960025 8.834576 7.472837 5.096743 48 H 6.718931 8.081148 9.867300 7.989599 5.618350 41 42 43 44 45 41 H 0.000000 42 H 4.275929 0.000000 43 H 4.940800 2.519933 0.000000 44 H 4.640669 6.229935 4.702391 0.000000 45 H 4.474392 7.182396 6.118840 1.768791 0.000000 46 H 3.382039 6.440509 6.187223 4.648652 4.319712 47 H 4.731612 6.820514 6.074857 4.775408 4.899777 48 H 3.324445 5.108108 4.707145 4.427837 4.770881 46 47 48 46 H 0.000000 47 H 1.770494 0.000000 48 H 1.767592 1.767883 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393427 0.0703517 0.0656439 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.7056728125 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.6658502605 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65150.chk" B after Tr= 0.000031 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= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3013 1631. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 1270 227. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54787844 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 -0.000000251 0.000000483 -0.000000525 2 9 0.000000973 0.000001051 0.000000245 3 9 0.000001024 0.000000753 0.000000448 4 8 0.000000124 0.000000037 0.000000062 5 7 0.000000714 -0.000000214 0.000000836 6 7 0.000000546 -0.000000432 0.000000783 7 7 0.000001560 -0.000000246 0.000001373 8 7 -0.000000427 -0.000000002 -0.000000556 9 7 -0.000002137 -0.000002240 -0.000000559 10 6 0.000000976 -0.000000355 0.000001158 11 6 0.000001148 0.000000022 0.000000988 12 6 0.000000512 0.000000172 0.000000335 13 6 0.000000262 0.000000306 0.000000056 14 6 0.000000092 0.000000620 -0.000000309 15 6 -0.000000060 0.000000885 -0.000000549 16 6 -0.000000130 0.000000355 -0.000000403 17 6 -0.000000854 0.000000053 -0.000000612 18 6 -0.000000745 -0.000000184 -0.000000501 19 6 -0.000001834 -0.000001977 -0.000000494 20 6 -0.000000991 -0.000000722 -0.000000444 21 6 -0.000001280 -0.000000909 -0.000000569 22 6 -0.000001539 -0.000001363 -0.000000587 23 6 -0.000001563 -0.000001524 -0.000000482 24 6 -0.000001281 -0.000001271 -0.000000393 25 6 -0.000001136 -0.000000782 -0.000000540 26 6 0.000000637 0.000000641 0.000000273 27 6 0.000000702 0.000000560 0.000000267 28 6 0.000000991 0.000000847 0.000000414 29 6 0.000001295 0.000001179 0.000000463 30 6 0.000001299 0.000001253 0.000000409 31 6 0.000000993 0.000001007 0.000000299 32 1 0.000000931 -0.000000838 0.000001394 33 1 0.000001198 0.000000445 0.000000885 34 1 -0.000000144 -0.000000176 -0.000000014 35 1 0.000000321 0.000000898 -0.000000273 36 1 -0.000000842 -0.000000023 -0.000000790 37 1 -0.000001189 -0.000000820 -0.000000621 38 1 -0.000001700 -0.000001535 -0.000000615 39 1 -0.000001379 -0.000001390 -0.000000434 40 1 -0.000000894 -0.000000635 -0.000000448 41 1 0.000000478 0.000000277 0.000000238 42 1 0.000001536 0.000001384 0.000000562 43 1 0.000001527 0.000001515 0.000000459 44 1 0.000000574 0.000000394 0.000000343 45 1 0.000000242 -0.000000156 0.000000313 46 1 -0.000000231 0.000000560 -0.000000568 47 1 -0.000000215 0.000001031 -0.000000831 48 1 0.000000166 0.000001063 -0.000000484 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002240 RMS 0.000000861 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000197 RMS 0.000000049 Search for a local minimum. Step number 44 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 44 DE= -9.55D-12 DEPred=-2.45D-11 R= 3.90D-01 Trust test= 3.90D-01 RLast= 1.45D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 ITU= 1 -1 0 0 Eigenvalues --- 0.00149 0.00177 0.00319 0.00377 0.00696 Eigenvalues --- 0.00871 0.01125 0.01354 0.01696 0.01762 Eigenvalues --- 0.01836 0.01869 0.01933 0.02111 0.02124 Eigenvalues --- 0.02183 0.02192 0.02220 0.02230 0.02234 Eigenvalues --- 0.02247 0.02256 0.02267 0.02272 0.02282 Eigenvalues --- 0.02299 0.02310 0.02316 0.02334 0.02400 Eigenvalues --- 0.02501 0.02593 0.02656 0.03755 0.04550 Eigenvalues --- 0.04929 0.05015 0.05378 0.05478 0.05610 Eigenvalues --- 0.05707 0.05992 0.06450 0.06741 0.07319 Eigenvalues --- 0.07635 0.08154 0.08328 0.09524 0.12785 Eigenvalues --- 0.15540 0.15762 0.15883 0.15976 0.15994 Eigenvalues --- 0.15999 0.16000 0.16002 0.16006 0.16009 Eigenvalues --- 0.16035 0.16088 0.16295 0.16715 0.17090 Eigenvalues --- 0.19017 0.19664 0.20864 0.22050 0.22286 Eigenvalues --- 0.22716 0.22993 0.23250 0.23717 0.24037 Eigenvalues --- 0.24435 0.24624 0.24888 0.24999 0.25025 Eigenvalues --- 0.25330 0.25825 0.26044 0.26099 0.27258 Eigenvalues --- 0.29614 0.29804 0.30578 0.30970 0.32556 Eigenvalues --- 0.33726 0.34636 0.34720 0.34985 0.35053 Eigenvalues --- 0.35132 0.35237 0.35471 0.35849 0.35950 Eigenvalues --- 0.35990 0.36021 0.36035 0.36050 0.36196 Eigenvalues --- 0.36462 0.36506 0.36776 0.37267 0.38237 Eigenvalues --- 0.39246 0.41151 0.41505 0.42703 0.42919 Eigenvalues --- 0.43475 0.44251 0.46121 0.46406 0.47143 Eigenvalues --- 0.47216 0.47455 0.47867 0.48028 0.48437 Eigenvalues --- 0.48873 0.50166 0.50531 0.52698 0.53032 Eigenvalues --- 0.53096 0.54209 0.54673 0.56405 0.60622 Eigenvalues --- 0.65536 0.68847 1.29018 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-5.36254736D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.45588 0.54412 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002805 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27545 0.00000 0.00000 0.00000 0.00000 3.27545 R2 3.23734 -0.00000 -0.00000 0.00000 -0.00000 3.23734 R3 2.56532 0.00000 -0.00000 -0.00000 -0.00000 2.56532 R4 2.53478 0.00000 -0.00000 0.00000 0.00000 2.53478 R5 2.65006 0.00000 -0.00000 0.00000 0.00000 2.65006 R6 1.83392 0.00000 0.00000 -0.00000 0.00000 1.83392 R7 2.54775 -0.00000 -0.00000 0.00000 -0.00000 2.54774 R8 2.54093 0.00000 0.00000 -0.00000 -0.00000 2.54093 R9 2.72097 -0.00000 0.00000 0.00000 0.00000 2.72097 R10 2.49165 0.00000 0.00000 -0.00000 0.00000 2.49165 R11 2.56303 -0.00000 -0.00000 -0.00000 -0.00000 2.56303 R12 2.48691 0.00000 0.00000 0.00000 0.00000 2.48691 R13 2.45779 -0.00000 -0.00000 -0.00000 -0.00000 2.45779 R14 2.60049 0.00000 0.00000 -0.00000 0.00000 2.60049 R15 2.18994 -0.00000 0.00000 -0.00000 -0.00000 2.18994 R16 2.03545 -0.00000 -0.00000 0.00000 -0.00000 2.03545 R17 2.03596 0.00000 0.00000 0.00000 0.00000 2.03596 R18 2.92436 0.00000 0.00000 -0.00000 0.00000 2.92436 R19 2.05397 0.00000 -0.00000 0.00000 0.00000 2.05397 R20 2.05527 0.00000 -0.00000 0.00000 -0.00000 2.05527 R21 2.95011 -0.00000 -0.00000 -0.00000 -0.00000 2.95011 R22 2.86655 -0.00000 -0.00000 -0.00000 -0.00000 2.86655 R23 2.88940 -0.00000 0.00000 -0.00000 0.00000 2.88940 R24 2.83308 -0.00000 0.00000 0.00000 0.00000 2.83308 R25 2.06002 -0.00000 -0.00000 0.00000 0.00000 2.06002 R26 2.05621 0.00000 0.00000 -0.00000 0.00000 2.05621 R27 2.05719 -0.00000 0.00000 0.00000 0.00000 2.05719 R28 2.05700 -0.00000 -0.00000 0.00000 -0.00000 2.05700 R29 2.58350 0.00000 0.00000 0.00000 0.00000 2.58350 R30 2.03345 -0.00000 -0.00000 -0.00000 -0.00000 2.03345 R31 2.77062 0.00000 0.00000 -0.00000 0.00000 2.77062 R32 2.69818 0.00000 -0.00000 0.00000 -0.00000 2.69818 R33 2.64210 0.00000 0.00000 -0.00000 0.00000 2.64210 R34 2.64100 0.00000 0.00000 -0.00000 0.00000 2.64100 R35 2.61008 0.00000 -0.00000 0.00000 -0.00000 2.61008 R36 2.04280 -0.00000 -0.00000 -0.00000 -0.00000 2.04280 R37 2.64216 0.00000 0.00000 0.00000 0.00000 2.64216 R38 2.04139 0.00000 -0.00000 0.00000 -0.00000 2.04139 R39 2.63992 0.00000 -0.00000 0.00000 -0.00000 2.63992 R40 2.61246 0.00000 0.00000 0.00000 0.00000 2.61246 R41 2.04150 0.00000 -0.00000 0.00000 0.00000 2.04150 R42 2.04052 0.00000 -0.00000 -0.00000 -0.00000 2.04052 R43 2.62831 0.00000 0.00000 -0.00000 0.00000 2.62831 R44 2.62607 0.00000 -0.00000 0.00000 -0.00000 2.62607 R45 2.61276 -0.00000 -0.00000 0.00000 -0.00000 2.61276 R46 2.03734 0.00000 0.00000 -0.00000 0.00000 2.03734 R47 2.61238 -0.00000 0.00000 -0.00000 0.00000 2.61238 R48 2.62243 -0.00000 -0.00000 0.00000 -0.00000 2.62243 R49 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60803 0.00000 0.00000 -0.00000 0.00000 2.60803 R51 2.04075 -0.00000 -0.00000 0.00000 -0.00000 2.04075 A1 1.56128 0.00000 0.00000 -0.00000 0.00000 1.56128 A2 1.86094 0.00000 -0.00000 -0.00000 -0.00000 1.86094 A3 1.91584 -0.00000 -0.00000 -0.00000 -0.00000 1.91584 A4 2.12337 -0.00000 -0.00000 -0.00000 -0.00000 2.12337 A5 2.24138 0.00000 0.00000 -0.00000 0.00000 2.24138 A6 1.78269 0.00000 0.00000 0.00000 0.00000 1.78269 A7 1.78443 0.00000 -0.00000 0.00000 0.00000 1.78443 A8 1.95915 -0.00000 0.00000 0.00000 0.00000 1.95915 A9 2.01394 -0.00000 -0.00000 -0.00000 -0.00000 2.01394 A10 2.12032 0.00000 0.00000 0.00000 0.00000 2.12032 A11 2.14890 0.00000 0.00000 -0.00000 -0.00000 2.14890 A12 1.92785 -0.00000 0.00000 -0.00000 -0.00000 1.92785 A13 2.13772 -0.00000 -0.00000 0.00000 -0.00000 2.13772 A14 2.21756 0.00000 0.00000 -0.00000 0.00000 2.21756 A15 1.97336 -0.00000 -0.00000 0.00000 -0.00000 1.97336 A16 1.88252 0.00000 0.00000 0.00000 0.00000 1.88252 A17 1.88178 0.00000 -0.00000 -0.00000 -0.00000 1.88178 A18 1.92858 0.00000 0.00000 0.00000 0.00000 1.92858 A19 1.89594 0.00000 0.00000 -0.00000 0.00000 1.89594 A20 1.90001 -0.00000 -0.00000 0.00000 0.00000 1.90001 A21 1.91750 -0.00000 -0.00000 -0.00000 -0.00000 1.91750 A22 1.92777 -0.00000 0.00000 -0.00000 0.00000 1.92777 A23 1.86460 0.00000 -0.00000 0.00000 -0.00000 1.86460 A24 1.90196 0.00000 0.00000 -0.00000 0.00000 1.90196 A25 1.93874 -0.00000 -0.00000 0.00000 0.00000 1.93874 A26 1.91326 -0.00000 -0.00000 -0.00000 -0.00000 1.91326 A27 1.93988 -0.00000 -0.00000 0.00000 -0.00000 1.93988 A28 1.91813 0.00000 0.00000 0.00000 0.00000 1.91813 A29 1.87935 0.00000 -0.00000 -0.00000 -0.00000 1.87935 A30 1.91655 -0.00000 -0.00000 -0.00000 -0.00000 1.91655 A31 1.91307 0.00000 -0.00000 0.00000 -0.00000 1.91307 A32 1.89601 -0.00000 -0.00000 0.00000 -0.00000 1.89601 A33 1.91589 -0.00000 -0.00000 0.00000 -0.00000 1.91589 A34 1.92905 -0.00000 0.00000 0.00000 0.00000 1.92905 A35 1.92775 -0.00000 -0.00000 0.00000 -0.00000 1.92775 A36 1.89987 0.00000 0.00000 -0.00000 -0.00000 1.89987 A37 1.89542 0.00000 0.00000 -0.00000 0.00000 1.89542 A38 1.89522 0.00000 -0.00000 0.00000 -0.00000 1.89522 A39 1.98525 -0.00000 -0.00000 -0.00000 -0.00000 1.98525 A40 2.14614 0.00000 -0.00000 0.00000 -0.00000 2.14614 A41 2.15178 -0.00000 0.00000 -0.00000 0.00000 2.15178 A42 1.92914 -0.00000 0.00000 0.00000 0.00000 1.92914 A43 2.10859 0.00000 -0.00000 0.00000 -0.00000 2.10859 A44 2.24521 0.00000 0.00000 -0.00000 0.00000 2.24521 A45 1.98991 -0.00000 -0.00000 -0.00000 -0.00000 1.98991 A46 2.08527 -0.00000 -0.00000 -0.00000 -0.00000 2.08527 A47 2.20796 0.00000 0.00000 0.00000 0.00000 2.20796 A48 2.11620 0.00000 0.00000 0.00000 0.00000 2.11620 A49 2.09149 -0.00000 0.00000 -0.00000 0.00000 2.09149 A50 2.07549 -0.00000 -0.00000 0.00000 -0.00000 2.07549 A51 2.10840 0.00000 0.00000 0.00000 0.00000 2.10841 A52 2.09659 -0.00000 0.00000 0.00000 0.00000 2.09659 A53 2.07806 -0.00000 -0.00000 -0.00000 -0.00000 2.07806 A54 2.09106 0.00000 0.00000 0.00000 0.00000 2.09106 A55 2.10181 -0.00000 -0.00000 0.00000 -0.00000 2.10181 A56 2.09028 -0.00000 -0.00000 -0.00000 -0.00000 2.09028 A57 2.09400 0.00000 -0.00000 0.00000 0.00000 2.09400 A58 2.09695 0.00000 0.00000 0.00000 0.00000 2.09695 A59 2.09223 -0.00000 -0.00000 -0.00000 -0.00000 2.09222 A60 2.09169 0.00000 0.00000 0.00000 0.00000 2.09169 A61 2.09049 0.00000 0.00000 -0.00000 0.00000 2.09049 A62 2.10100 -0.00000 -0.00000 0.00000 -0.00000 2.10100 A63 2.10747 -0.00000 0.00000 -0.00000 0.00000 2.10747 A64 2.08015 -0.00000 0.00000 0.00000 0.00000 2.08015 A65 2.09555 0.00000 -0.00000 0.00000 -0.00000 2.09555 A66 2.10181 -0.00000 -0.00000 0.00000 -0.00000 2.10180 A67 2.13590 0.00000 0.00000 -0.00000 0.00000 2.13590 A68 2.04547 -0.00000 -0.00000 0.00000 -0.00000 2.04547 A69 2.08975 -0.00000 0.00000 -0.00000 0.00000 2.08975 A70 2.08893 0.00000 0.00000 0.00000 0.00000 2.08893 A71 2.10449 -0.00000 -0.00000 0.00000 -0.00000 2.10449 A72 2.07042 -0.00000 0.00000 -0.00000 -0.00000 2.07042 A73 2.07429 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-0.00363 D115 0.00533 0.00000 0.00000 -0.00000 0.00000 0.00534 D116 3.13996 0.00000 0.00000 -0.00000 0.00000 3.13996 D117 -0.00564 -0.00000 -0.00000 0.00000 -0.00000 -0.00564 D118 3.13151 0.00000 0.00000 0.00000 0.00000 3.13151 D119 -3.14016 -0.00000 -0.00000 0.00000 -0.00000 -3.14016 D120 -0.00302 -0.00000 0.00000 -0.00000 0.00000 -0.00302 D121 3.11986 0.00000 0.00000 -0.00000 0.00000 3.11986 D122 0.00151 0.00000 0.00000 -0.00000 -0.00000 0.00151 D123 -0.01739 0.00000 0.00000 -0.00000 0.00000 -0.01739 D124 -3.13574 -0.00000 -0.00000 0.00000 -0.00000 -3.13574 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000177 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-2.741362D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901150 8.086283 6.690734 2 9 0 -1.728370 11.014382 3.034128 3 9 0 2.309234 9.219943 -0.088456 4 8 0 1.183024 8.321560 4.465791 5 7 0 1.082103 11.276534 4.991512 6 7 0 2.353300 11.065666 5.388072 7 7 0 2.189113 12.999838 4.228910 8 7 0 -0.473191 7.322538 6.508629 9 7 0 3.562759 4.012996 12.045126 10 6 0 2.973047 12.125788 4.907900 11 6 0 1.006467 12.426896 4.299481 12 6 0 0.044187 10.308589 5.234526 13 6 0 0.064049 9.132851 4.228537 14 6 0 -1.251568 8.307418 4.386443 15 6 0 -1.243535 7.077580 3.477986 16 6 0 -1.419509 7.883121 5.814510 17 6 0 -2.169789 7.365897 8.062213 18 6 0 -0.873569 7.026030 7.791394 19 6 0 2.812862 4.525975 11.325766 20 6 0 0.072005 6.389152 8.713280 21 6 0 -0.186730 6.321752 10.085614 22 6 0 0.705724 5.710487 10.944438 23 6 0 1.886740 5.156825 10.440906 24 6 0 2.159059 5.225009 9.072417 25 6 0 1.257280 5.835935 8.221095 26 6 0 0.181200 9.636755 2.802573 27 6 0 1.215630 9.197573 1.983111 28 6 0 1.303582 9.659259 0.682832 29 6 0 0.394440 10.553036 0.148337 30 6 0 -0.638784 11.002663 0.958324 31 6 0 -0.723226 10.538856 2.255419 32 1 0 4.028621 12.277116 5.059663 33 1 0 0.081382 12.794391 3.887264 34 1 0 1.035048 7.887699 5.321171 35 1 0 -2.084295 8.956773 4.115794 36 1 0 -2.728246 7.215775 8.969674 37 1 0 -1.085722 6.764846 10.490640 38 1 0 0.501050 5.664424 12.004127 39 1 0 3.072603 4.797674 8.685243 40 1 0 1.460725 5.884193 7.161734 41 1 0 1.945488 8.504567 2.369602 42 1 0 0.500681 10.889586 -0.871969 43 1 0 -1.373829 11.707989 0.599933 44 1 0 -0.910520 10.826674 5.195703 45 1 0 0.187955 9.910934 6.236566 46 1 0 -0.383981 6.452761 3.711917 47 1 0 -2.151515 6.493595 3.618076 48 1 0 -1.181188 7.376829 2.433267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829072 0.000000 3 F 8.625004 5.410432 0.000000 4 O 4.656845 4.216297 4.776672 0.000000 5 N 5.378788 3.434943 5.616181 3.003071 0.000000 6 N 6.179231 4.712081 5.779359 3.122542 1.348209 7 N 7.490952 4.551506 5.739484 4.791097 2.185591 8 N 2.551755 5.222771 7.406994 2.813233 4.511615 9 N 9.329700 12.578296 13.263010 9.037322 10.424303 10 C 7.348625 5.181657 5.817917 4.227505 2.074583 11 C 6.310980 3.328009 5.588894 4.112495 1.344604 12 C 3.966634 2.912362 5.886402 2.415820 1.439876 13 C 3.993760 2.859989 4.866710 1.402351 2.492777 14 C 2.842495 3.063290 5.791091 2.435926 3.824628 15 C 3.753254 3.991300 5.470959 2.900247 5.032948 16 C 1.733293 4.198894 7.108841 2.963857 4.295420 17 C 1.713126 6.227995 9.483276 5.008882 5.941135 18 C 2.539030 6.266515 8.776988 4.119176 5.452593 19 C 8.173693 11.466188 12.351981 8.007628 9.417449 20 C 3.976255 7.542338 9.512577 4.796846 6.225621 21 C 4.691147 8.609349 10.869271 6.120284 7.218703 22 C 6.062009 9.830011 11.688125 7.001314 8.158423 23 C 6.750512 10.111397 11.294020 6.797998 8.233722 24 C 6.282119 9.224417 9.995180 5.635803 7.377978 25 C 4.969770 7.914230 9.033645 4.504015 6.329376 26 C 5.198331 2.365994 3.613904 2.345141 2.879576 27 C 6.351736 3.615600 2.342618 2.632899 3.659288 28 C 7.499927 4.069113 1.341349 4.014318 4.607533 29 C 7.729731 3.612056 2.345132 4.923592 4.944965 30 C 6.817924 2.344418 3.600646 4.775942 4.393526 31 C 5.516383 1.357507 4.053282 3.665506 3.359998 32 H 8.261065 6.232194 6.229425 4.908822 3.112520 33 H 6.238687 2.677961 5.791921 4.642685 2.127133 34 H 4.172385 4.758486 5.715110 0.970468 3.405156 35 H 2.838189 2.351688 6.086712 3.346844 4.021722 36 H 2.445659 7.117575 10.556638 6.066776 6.843559 37 H 4.413759 8.606458 11.378510 6.623396 7.436074 38 H 6.758144 10.679571 12.733491 8.021968 9.000565 39 H 7.104839 9.676357 9.854795 5.813094 7.718896 40 H 4.908869 7.316167 8.025737 3.644995 5.824995 41 H 6.506692 4.498666 2.585754 2.238046 3.911988 42 H 8.753595 4.499093 2.583111 5.962552 5.904930 43 H 7.248953 2.555797 4.497688 5.740231 5.050121 44 H 3.702360 2.318732 6.393022 3.345339 2.052953 45 H 3.616378 3.891722 6.706951 2.579131 2.052930 46 H 4.228225 4.803661 5.417890 2.552693 5.201495 47 H 3.541163 4.577942 6.408559 3.896053 5.934569 48 H 4.646247 3.727228 4.683930 3.257785 5.184091 6 7 8 9 10 6 N 0.000000 7 N 2.260892 0.000000 8 N 4.822417 6.672084 0.000000 9 N 9.773398 11.989306 7.608861 0.000000 10 C 1.318526 1.356297 6.124549 10.821514 0.000000 11 C 2.202711 1.316015 5.755362 11.718505 2.080451 12 C 2.434902 3.585358 3.287479 9.919632 3.462243 13 C 3.212626 4.412423 2.960520 9.977622 4.228649 14 C 4.648254 5.820817 2.465671 10.013752 5.718325 15 C 5.700042 6.886225 3.136596 10.290191 6.731168 16 C 4.954243 6.458875 1.300604 8.866873 6.173873 17 C 6.426325 8.089222 2.300858 7.743878 7.684726 18 C 5.701518 7.599848 1.376120 6.844970 7.008461 19 C 8.845053 11.070717 6.467126 1.158867 9.948459 20 C 6.175038 8.263951 2.455389 5.378910 7.470339 21 C 7.143065 9.194696 3.725380 4.819617 8.395222 22 C 7.890859 10.021646 4.864664 3.500806 9.095968 23 C 7.788660 10.009654 5.071725 2.586678 8.964412 24 C 6.908357 9.160153 4.231002 3.503763 8.101020 25 C 6.047922 8.253929 2.852553 4.823024 7.313233 26 C 3.666690 4.168510 4.417995 11.335185 4.292097 27 C 4.046953 4.522002 5.181523 11.559974 4.496371 28 C 5.021870 4.951596 6.523580 12.887432 5.169340 29 C 5.617361 5.085151 7.186252 13.940730 5.637038 30 C 5.345952 4.762609 6.661579 13.763197 5.468628 31 C 4.422223 4.293346 5.338259 12.521776 4.818345 32 H 2.093362 2.143891 6.849355 10.830946 1.077111 33 H 3.225294 2.145101 6.092642 12.481330 3.138543 34 H 3.441183 5.353397 2.001062 8.161753 4.678465 35 H 5.075270 5.883976 3.315425 10.918080 6.020531 36 H 7.312431 8.950455 3.339673 7.700191 8.550496 37 H 7.507338 9.423849 4.067263 5.621163 8.739582 38 H 8.739361 10.821823 5.822284 3.478930 9.910421 39 H 7.118740 9.376297 4.866748 3.484937 8.244967 40 H 5.548895 7.730744 2.497081 5.636261 6.806204 41 H 3.979535 4.870712 4.937483 10.789140 4.540053 42 H 6.530797 5.772602 8.255028 14.950423 6.406846 43 H 6.101667 5.247180 7.413232 14.648388 6.134205 44 H 3.278208 3.907052 3.767493 10.646645 4.105195 45 H 2.596549 4.192450 2.685317 8.939483 3.798377 46 H 5.619706 7.053531 2.930199 9.537903 6.699496 47 H 6.658083 7.845085 3.443721 10.479574 7.723107 48 H 5.901779 6.797167 4.136759 11.234244 6.777469 11 12 13 14 15 11 C 0.000000 12 C 2.507492 0.000000 13 C 3.426939 1.547503 0.000000 14 C 4.698551 2.530397 1.561129 0.000000 15 C 5.861104 3.896547 2.548969 1.529006 0.000000 16 C 5.369037 2.891656 2.505609 1.499202 2.477743 17 C 7.061194 4.642944 4.775901 3.903956 4.685746 18 C 6.700548 4.260873 4.244028 3.657667 4.329553 19 C 10.726430 8.843494 8.896625 8.886681 9.195255 20 C 7.537187 5.240657 5.257458 4.914581 5.441773 21 C 8.495636 6.283410 6.501578 6.128401 6.734157 22 C 9.452833 7.360928 7.564896 7.319996 7.836866 23 C 9.557506 7.552620 7.597665 7.512106 7.872115 24 C 8.716453 6.711547 6.566846 6.564447 6.804949 25 C 7.673508 5.513240 5.313565 5.206448 5.503894 26 C 3.272107 2.526763 1.516911 2.515673 3.005899 27 C 3.979679 3.630198 2.524335 3.557449 3.574424 28 C 4.563797 4.767141 3.792832 4.698192 4.578838 29 C 4.595424 5.104092 4.332911 5.070867 5.084124 30 C 3.987307 4.385670 3.832032 4.403618 4.703264 31 C 3.276388 3.084968 2.547518 3.130451 3.707535 32 H 3.119893 4.447628 5.127865 6.640191 7.571824 33 H 1.077384 2.827669 3.677450 4.707320 5.882588 34 H 4.652846 2.617254 1.920180 2.505693 3.040653 35 H 4.650624 2.758514 2.158494 1.090114 2.155236 36 H 7.931870 5.585983 5.826703 4.937435 5.690528 37 H 8.646763 6.439063 6.792890 6.298274 7.021398 38 H 10.263920 8.222194 8.525301 8.251436 8.816784 39 H 9.039295 7.172791 6.907053 7.035370 7.137405 40 H 7.155824 5.029512 4.594359 4.575019 4.723050 41 H 4.471114 3.882941 2.718491 3.785193 3.665334 42 H 5.418767 6.151035 5.412202 6.114644 6.041174 43 H 4.457498 5.044655 4.676066 5.090824 5.453517 44 H 2.653066 1.086915 2.180419 2.667933 4.137288 45 H 3.279073 1.087603 2.157068 2.840149 4.205570 46 H 6.161888 4.167622 2.765956 2.155793 1.088097 47 H 6.755828 4.689157 3.499580 2.165697 1.088619 48 H 5.811347 4.236013 2.803074 2.164681 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.425409 0.000000 18 C 2.222775 1.367128 0.000000 19 C 7.717340 6.598693 5.686109 0.000000 20 C 3.586004 2.530526 1.466151 4.220048 0.000000 21 C 4.711682 3.019423 2.496237 3.709493 1.398137 22 C 5.962643 4.395018 3.763842 2.447144 2.416661 23 C 6.306149 5.195538 4.258304 1.427813 2.792236 24 C 5.521382 4.933847 3.752536 2.448202 2.416609 25 C 4.140993 3.756439 2.478202 3.711444 1.397559 26 C 3.835266 6.192557 5.728592 10.280591 6.745022 27 C 4.832324 7.195247 6.543432 10.566938 7.381753 28 C 6.074867 8.472254 7.887049 11.912203 8.757767 29 C 6.521071 8.908567 8.512576 12.927071 9.528911 30 C 5.824398 8.126210 7.909462 12.702173 9.051467 31 C 4.494982 6.773408 6.558168 11.442458 7.717279 32 H 7.039823 8.459058 7.685553 10.041031 7.979464 33 H 5.485209 7.208780 7.030516 11.452467 8.019826 34 H 2.503648 4.249302 3.238409 7.107529 3.831383 35 H 2.116673 4.255869 4.324773 9.777414 5.690271 36 H 3.480403 1.076056 2.205488 6.594701 2.930948 37 H 4.819559 2.726486 2.720139 4.572629 2.154179 38 H 6.850002 5.056390 4.635802 2.664717 3.396908 39 H 6.159558 5.870827 4.619178 2.667142 3.396641 40 H 3.755859 4.023300 2.673797 4.583905 2.142620 41 H 4.855593 7.116031 6.287208 9.838415 6.944578 42 H 7.578585 9.968320 9.584857 13.950859 10.597861 43 H 6.467110 8.670233 8.595820 13.570306 9.808510 44 H 3.050655 4.666864 4.602595 9.546730 5.747200 45 H 2.621849 3.920352 3.444851 7.860527 4.307030 46 H 2.745750 4.790408 4.148550 8.479564 5.022510 47 H 2.700173 4.528973 4.396955 9.376836 5.560221 48 H 3.427233 5.715110 5.378402 10.156591 6.479549 21 22 23 24 25 21 C 0.000000 22 C 1.381194 0.000000 23 C 2.404696 1.398172 0.000000 24 C 2.780672 2.419161 1.396987 0.000000 25 C 2.407824 2.781466 2.405197 1.382456 0.000000 26 C 8.010450 9.054319 9.017915 7.917473 6.705562 27 C 8.711344 9.629390 9.397464 8.181049 7.086239 28 C 10.088226 11.011394 10.762528 9.527830 8.452535 29 C 10.816238 11.836511 11.716785 10.542341 9.389620 30 C 10.267556 11.381446 11.422411 10.346386 9.112518 31 C 8.909756 10.042614 10.138066 9.111311 7.850424 32 H 8.859781 9.422995 9.178452 8.326443 7.691800 33 H 8.965851 10.018743 10.224576 9.407342 8.281602 34 H 5.161865 6.039026 5.864703 4.735521 3.559309 35 H 6.795796 8.059340 8.379485 7.516663 6.144855 36 H 2.916146 4.237657 5.263260 5.278206 4.283544 37 H 1.081002 2.127647 3.379902 3.861484 3.391662 38 H 2.141451 1.080256 2.149756 3.396617 3.861688 39 H 3.860971 3.396955 2.148863 1.080315 2.142152 40 H 3.384470 3.861224 3.385782 2.138434 1.079798 41 H 8.297462 9.103390 8.738237 7.465175 6.468013 42 H 11.891437 12.903200 12.758011 11.564102 10.430515 43 H 10.972643 12.136859 12.263516 11.238029 9.974260 44 H 6.688007 7.863560 8.214866 7.471939 6.225739 45 H 5.276153 6.330553 6.569924 5.821099 4.656976 46 H 6.378095 7.351720 7.219067 6.058827 4.838068 47 H 6.761580 7.902699 8.040241 7.066837 5.765430 48 H 7.788488 8.875650 8.857928 7.737304 6.466794 26 27 28 29 30 26 C 0.000000 27 C 1.390842 0.000000 28 C 2.398655 1.382612 0.000000 29 C 2.816027 2.424465 1.382412 0.000000 30 C 2.437074 2.783414 2.377692 1.387731 0.000000 31 C 1.389658 2.373258 2.711950 2.385199 1.380110 32 H 5.183494 5.182826 5.782358 6.348295 6.342704 33 H 3.340237 4.224857 4.646634 4.370498 3.508222 34 H 3.183017 3.590407 4.972396 5.854282 5.615973 35 H 2.705438 3.936474 4.874057 4.942965 4.030482 36 H 7.235963 8.264003 9.534045 9.935012 9.104291 37 H 8.304176 9.142890 10.501405 11.113258 10.441451 38 H 10.027478 10.649625 12.032227 12.824572 12.320949 39 H 8.147559 8.229582 9.529062 10.638398 10.582134 40 H 5.892470 6.152780 7.500133 8.492515 8.311978 41 H 2.140567 1.078112 2.142557 3.396468 3.861432 42 H 3.895370 3.394929 2.139103 1.079619 2.158967 43 H 3.399962 3.862728 3.372343 2.159775 1.079916 44 H 2.887011 4.182730 5.160534 5.220508 4.249728 45 H 3.444928 4.433607 5.670266 6.125476 5.453000 46 H 3.359190 3.616837 4.722801 5.487923 5.324360 47 H 3.998257 4.617604 5.529447 5.916083 5.449250 48 H 2.664536 3.043432 3.800999 4.218033 3.951750 31 32 33 34 35 31 C 0.000000 32 H 5.784928 0.000000 33 H 2.897887 4.150035 0.000000 34 H 4.418031 5.319478 5.200115 0.000000 35 H 2.795798 7.020207 4.412448 3.510863 0.000000 36 H 7.755268 9.303796 8.052693 5.284453 5.196720 37 H 9.066058 9.275620 9.017878 5.699287 6.814716 38 H 10.967964 10.217487 10.811846 7.063285 8.930250 39 H 9.418711 8.366651 9.793645 5.001686 8.048078 40 H 7.106860 7.202934 7.770173 2.753709 5.593360 41 H 3.357589 5.080158 4.917395 3.149792 4.415068 42 H 3.376613 7.039593 5.143383 6.903033 5.941014 43 H 2.128565 7.028483 3.755590 6.533559 4.520534 44 H 2.960268 5.149506 2.562770 3.526833 2.457739 45 H 4.132077 4.662042 3.720873 2.376761 3.251340 46 H 4.351165 7.430383 6.361099 2.581161 3.053565 47 H 4.501219 8.586115 6.690166 3.872757 2.513859 48 H 3.199964 7.619244 5.749623 3.675960 2.478452 36 37 38 39 40 36 H 0.000000 37 H 2.283542 0.000000 38 H 4.694992 2.453450 0.000000 39 H 6.291102 4.941749 4.287088 0.000000 40 H 4.752814 4.282704 4.941461 2.469767 0.000000 41 H 8.189367 8.841161 10.147752 7.409370 5.483237 42 H 10.990032 12.191761 13.895904 11.621810 9.513992 43 H 9.595155 11.060911 13.042066 11.528028 9.220007 44 H 5.530423 6.675740 8.660023 8.024400 5.823762 45 H 4.820580 5.442175 7.169075 6.361025 4.323254 46 H 5.807046 6.822091 8.376485 6.278635 3.953157 47 H 5.430816 6.960002 8.834561 7.472866 5.096779 48 H 6.718924 8.081144 9.867300 7.989616 5.618369 41 42 43 44 45 41 H 0.000000 42 H 4.275929 0.000000 43 H 4.940800 2.519933 0.000000 44 H 4.640669 6.229934 4.702390 0.000000 45 H 4.474393 7.182396 6.118840 1.768791 0.000000 46 H 3.382032 6.440500 6.187217 4.648653 4.319713 47 H 4.731609 6.820512 6.074857 4.775410 4.899776 48 H 3.324447 5.108104 4.707140 4.427837 4.770882 46 47 48 46 H 0.000000 47 H 1.770494 0.000000 48 H 1.767593 1.767883 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393423 0.0703519 0.0656439 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.7055864168 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.6657638678 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65150.chk" B after Tr= -0.000019 -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= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2407 1647. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 2986 2432. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54787844 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 -0.000000269 0.000000524 -0.000000606 2 9 0.000000992 0.000001049 0.000000247 3 9 0.000001017 0.000000761 0.000000448 4 8 0.000000114 -0.000000004 0.000000069 5 7 0.000000681 0.000000066 0.000000649 6 7 0.000000770 -0.000000561 0.000000961 7 7 0.000001105 -0.000000207 0.000001275 8 7 -0.000000432 -0.000000070 -0.000000326 9 7 -0.000002072 -0.000002314 -0.000000493 10 6 0.000000995 -0.000000551 0.000001209 11 6 0.000001167 0.000000155 0.000000943 12 6 0.000000416 0.000000051 0.000000351 13 6 0.000000338 0.000000381 0.000000105 14 6 0.000000131 0.000000637 -0.000000282 15 6 -0.000000070 0.000000833 -0.000000567 16 6 -0.000000308 0.000000399 -0.000000472 17 6 -0.000000597 0.000000023 -0.000000666 18 6 -0.000000739 -0.000000255 -0.000000415 19 6 -0.000001920 -0.000001896 -0.000000573 20 6 -0.000001035 -0.000000643 -0.000000588 21 6 -0.000001221 -0.000000911 -0.000000595 22 6 -0.000001505 -0.000001325 -0.000000572 23 6 -0.000001596 -0.000001497 -0.000000554 24 6 -0.000001394 -0.000001259 -0.000000487 25 6 -0.000001069 -0.000000879 -0.000000400 26 6 0.000000689 0.000000636 0.000000207 27 6 0.000000692 0.000000562 0.000000289 28 6 0.000000977 0.000000849 0.000000413 29 6 0.000001315 0.000001177 0.000000464 30 6 0.000001294 0.000001249 0.000000422 31 6 0.000000966 0.000000992 0.000000295 32 1 0.000001012 -0.000000823 0.000001410 33 1 0.000001366 0.000000392 0.000000960 34 1 -0.000000137 -0.000000139 -0.000000033 35 1 0.000000309 0.000000900 -0.000000264 36 1 -0.000000853 -0.000000037 -0.000000752 37 1 -0.000001195 -0.000000765 -0.000000601 38 1 -0.000001688 -0.000001504 -0.000000623 39 1 -0.000001426 -0.000001410 -0.000000418 40 1 -0.000000911 -0.000000675 -0.000000433 41 1 0.000000459 0.000000304 0.000000241 42 1 0.000001541 0.000001385 0.000000561 43 1 0.000001519 0.000001515 0.000000462 44 1 0.000000625 0.000000367 0.000000328 45 1 0.000000233 -0.000000139 0.000000304 46 1 -0.000000241 0.000000568 -0.000000574 47 1 -0.000000223 0.000001034 -0.000000831 48 1 0.000000180 0.000001053 -0.000000487 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002314 RMS 0.000000860 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 0.000000027 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 45 DE= 1.14D-11 DEPred=-2.74D-11 R=-4.15D-01 Trust test=-4.15D-01 RLast= 7.99D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 ITU= 1 1 -1 0 0 Eigenvalues --- 0.00162 0.00224 0.00300 0.00375 0.00691 Eigenvalues --- 0.00866 0.01126 0.01356 0.01696 0.01754 Eigenvalues --- 0.01832 0.01867 0.01933 0.02111 0.02124 Eigenvalues --- 0.02183 0.02192 0.02220 0.02229 0.02235 Eigenvalues --- 0.02245 0.02256 0.02267 0.02273 0.02282 Eigenvalues --- 0.02300 0.02310 0.02316 0.02333 0.02400 Eigenvalues --- 0.02501 0.02594 0.02656 0.03749 0.04553 Eigenvalues --- 0.04848 0.05005 0.05371 0.05467 0.05610 Eigenvalues --- 0.05707 0.06001 0.06425 0.06728 0.07226 Eigenvalues --- 0.07548 0.08138 0.08275 0.09519 0.12783 Eigenvalues --- 0.15495 0.15741 0.15882 0.15970 0.15986 Eigenvalues --- 0.15999 0.16000 0.16001 0.16006 0.16008 Eigenvalues --- 0.16032 0.16072 0.16288 0.16699 0.17080 Eigenvalues --- 0.19009 0.19673 0.20859 0.22050 0.22252 Eigenvalues --- 0.22745 0.22991 0.23197 0.23712 0.24015 Eigenvalues --- 0.24437 0.24624 0.24871 0.24999 0.25021 Eigenvalues --- 0.25334 0.25761 0.25990 0.26085 0.27241 Eigenvalues --- 0.29570 0.29754 0.30589 0.30941 0.32554 Eigenvalues --- 0.33724 0.34609 0.34739 0.34987 0.35051 Eigenvalues --- 0.35132 0.35247 0.35474 0.35850 0.35950 Eigenvalues --- 0.35990 0.36022 0.36030 0.36049 0.36196 Eigenvalues --- 0.36466 0.36504 0.36782 0.37264 0.38228 Eigenvalues --- 0.39218 0.41092 0.41495 0.42723 0.42913 Eigenvalues --- 0.43437 0.44213 0.46121 0.46409 0.47123 Eigenvalues --- 0.47216 0.47461 0.47866 0.48053 0.48428 Eigenvalues --- 0.48868 0.50071 0.50545 0.52628 0.53009 Eigenvalues --- 0.53117 0.54213 0.54651 0.56380 0.60615 Eigenvalues --- 0.65345 0.68674 1.28954 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-1.30296580D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.61978486D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003047 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27545 -0.00000 0.00000 -0.00000 -0.00000 3.27545 R2 3.23734 0.00000 0.00000 0.00000 0.00000 3.23734 R3 2.56532 -0.00000 0.00000 0.00000 0.00000 2.56532 R4 2.53478 0.00000 0.00000 -0.00000 -0.00000 2.53478 R5 2.65006 0.00000 0.00000 -0.00000 -0.00000 2.65006 R6 1.83392 0.00000 0.00000 0.00000 0.00000 1.83392 R7 2.54774 0.00000 0.00000 0.00000 0.00000 2.54775 R8 2.54093 -0.00000 0.00000 0.00000 0.00000 2.54093 R9 2.72097 0.00000 0.00000 0.00000 0.00000 2.72097 R10 2.49165 0.00000 0.00000 0.00000 0.00000 2.49165 R11 2.56303 0.00000 0.00000 0.00000 0.00000 2.56303 R12 2.48691 -0.00000 0.00000 -0.00000 -0.00000 2.48691 R13 2.45779 0.00000 0.00000 0.00000 0.00000 2.45779 R14 2.60049 -0.00000 0.00000 -0.00000 -0.00000 2.60049 R15 2.18994 0.00000 0.00000 0.00000 0.00000 2.18994 R16 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R17 2.03596 -0.00000 0.00000 -0.00000 -0.00000 2.03596 R18 2.92436 -0.00000 0.00000 0.00000 0.00000 2.92436 R19 2.05397 -0.00000 0.00000 -0.00000 -0.00000 2.05397 R20 2.05527 0.00000 0.00000 0.00000 0.00000 2.05527 R21 2.95011 0.00000 0.00000 0.00000 0.00000 2.95011 R22 2.86655 -0.00000 0.00000 -0.00000 -0.00000 2.86655 R23 2.88940 0.00000 0.00000 -0.00000 -0.00000 2.88940 R24 2.83308 -0.00000 0.00000 -0.00000 -0.00000 2.83308 R25 2.06002 -0.00000 0.00000 -0.00000 -0.00000 2.06002 R26 2.05621 0.00000 0.00000 -0.00000 -0.00000 2.05621 R27 2.05719 -0.00000 0.00000 -0.00000 -0.00000 2.05719 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58350 -0.00000 0.00000 -0.00000 -0.00000 2.58350 R30 2.03345 0.00000 0.00000 0.00000 0.00000 2.03345 R31 2.77062 -0.00000 0.00000 -0.00000 -0.00000 2.77062 R32 2.69818 -0.00000 0.00000 -0.00000 -0.00000 2.69818 R33 2.64210 -0.00000 0.00000 -0.00000 -0.00000 2.64210 R34 2.64100 -0.00000 0.00000 -0.00000 -0.00000 2.64100 R35 2.61008 -0.00000 0.00000 0.00000 0.00000 2.61008 R36 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 R37 2.64216 -0.00000 0.00000 -0.00000 -0.00000 2.64216 R38 2.04139 -0.00000 0.00000 -0.00000 -0.00000 2.04139 R39 2.63992 -0.00000 0.00000 0.00000 0.00000 2.63992 R40 2.61246 -0.00000 0.00000 -0.00000 -0.00000 2.61246 R41 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R42 2.04052 0.00000 0.00000 0.00000 0.00000 2.04052 R43 2.62831 -0.00000 0.00000 -0.00000 -0.00000 2.62831 R44 2.62607 -0.00000 0.00000 0.00000 0.00000 2.62607 R45 2.61276 -0.00000 0.00000 0.00000 0.00000 2.61276 R46 2.03734 -0.00000 0.00000 -0.00000 -0.00000 2.03734 R47 2.61238 -0.00000 0.00000 -0.00000 -0.00000 2.61238 R48 2.62243 0.00000 0.00000 0.00000 0.00000 2.62243 R49 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60803 -0.00000 0.00000 -0.00000 -0.00000 2.60803 R51 2.04075 -0.00000 0.00000 -0.00000 -0.00000 2.04075 A1 1.56128 0.00000 0.00000 0.00000 0.00000 1.56128 A2 1.86094 -0.00000 0.00000 0.00000 0.00000 1.86094 A3 1.91584 0.00000 0.00000 0.00000 0.00000 1.91584 A4 2.12337 0.00000 0.00000 0.00000 0.00000 2.12337 A5 2.24138 -0.00000 0.00000 -0.00000 -0.00000 2.24138 A6 1.78269 -0.00000 0.00000 -0.00000 -0.00000 1.78269 A7 1.78443 0.00000 0.00000 0.00000 0.00000 1.78443 A8 1.95915 0.00000 0.00000 -0.00000 -0.00000 1.95915 A9 2.01394 -0.00000 0.00000 0.00000 0.00000 2.01394 A10 2.12032 -0.00000 0.00000 -0.00000 -0.00000 2.12032 A11 2.14890 0.00000 0.00000 0.00000 0.00000 2.14890 A12 1.92785 0.00000 0.00000 0.00000 0.00000 1.92785 A13 2.13772 -0.00000 0.00000 0.00000 0.00000 2.13772 A14 2.21756 -0.00000 0.00000 -0.00000 -0.00000 2.21756 A15 1.97336 0.00000 0.00000 0.00000 0.00000 1.97336 A16 1.88252 -0.00000 0.00000 -0.00000 -0.00000 1.88252 A17 1.88178 -0.00000 0.00000 0.00000 0.00000 1.88178 A18 1.92858 -0.00000 0.00000 -0.00000 -0.00000 1.92858 A19 1.89594 -0.00000 0.00000 -0.00000 -0.00000 1.89594 A20 1.90001 0.00000 0.00000 -0.00000 -0.00000 1.90001 A21 1.91750 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000192 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-8.678596D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901140 8.086295 6.690735 2 9 0 -1.728374 11.014371 3.034125 3 9 0 2.309248 9.219960 -0.088449 4 8 0 1.183031 8.321565 4.465793 5 7 0 1.082089 11.276541 4.991514 6 7 0 2.353289 11.065682 5.388070 7 7 0 2.189084 12.999855 4.228913 8 7 0 -0.473188 7.322529 6.508625 9 7 0 3.562745 4.012970 12.045124 10 6 0 2.973027 12.125810 4.907899 11 6 0 1.006443 12.426904 4.299485 12 6 0 0.044181 10.308587 5.234527 13 6 0 0.064052 9.132851 4.228537 14 6 0 -1.251562 8.307410 4.386440 15 6 0 -1.243519 7.077571 3.477985 16 6 0 -1.419504 7.883117 5.814507 17 6 0 -2.169780 7.365911 8.062216 18 6 0 -0.873564 7.026032 7.791393 19 6 0 2.812852 4.525955 11.325764 20 6 0 0.072008 6.389150 8.713279 21 6 0 -0.186703 6.321798 10.085620 22 6 0 0.705746 5.710527 10.944444 23 6 0 1.886734 5.156812 10.440905 24 6 0 2.159030 5.224949 9.072408 25 6 0 1.257255 5.835881 8.221086 26 6 0 0.181204 9.636756 2.802573 27 6 0 1.215639 9.197581 1.983114 28 6 0 1.303592 9.659269 0.682836 29 6 0 0.394446 10.553042 0.148339 30 6 0 -0.638783 11.002661 0.958324 31 6 0 -0.723226 10.538852 2.255418 32 1 0 4.028600 12.277145 5.059660 33 1 0 0.081355 12.794393 3.887272 34 1 0 1.035055 7.887701 5.321172 35 1 0 -2.084291 8.956761 4.115786 36 1 0 -2.728235 7.215794 8.969679 37 1 0 -1.085672 6.764937 10.490650 38 1 0 0.501092 5.664501 12.004138 39 1 0 3.072552 4.797573 8.685229 40 1 0 1.460681 5.884103 7.161720 41 1 0 1.945500 8.504579 2.369607 42 1 0 0.500688 10.889593 -0.871966 43 1 0 -1.373830 11.707983 0.599931 44 1 0 -0.910530 10.826665 5.195703 45 1 0 0.187951 9.910933 6.236566 46 1 0 -0.383964 6.452755 3.711923 47 1 0 -2.151497 6.493584 3.618070 48 1 0 -1.181165 7.376818 2.433266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829058 0.000000 3 F 8.625004 5.410432 0.000000 4 O 4.656841 4.216297 4.776673 0.000000 5 N 5.378768 3.434940 5.616180 3.003074 0.000000 6 N 6.179216 4.712077 5.779351 3.122544 1.348209 7 N 7.490929 4.551500 5.739483 4.791102 2.185591 8 N 2.551755 5.222771 7.406996 2.813236 4.511621 9 N 9.329698 12.578301 13.263016 9.037327 10.424324 10 C 7.348607 5.181650 5.817909 4.227508 2.074583 11 C 6.310956 3.328004 5.588897 4.112500 1.344604 12 C 3.966616 2.912362 5.886401 2.415820 1.439876 13 C 3.993753 2.859988 4.866710 1.402351 2.492778 14 C 2.842495 3.063289 5.791092 2.435926 3.824628 15 C 3.753265 3.991302 5.470963 2.900246 5.032949 16 C 1.733293 4.198890 7.108842 2.963857 4.295418 17 C 1.713126 6.227985 9.483277 5.008879 5.941119 18 C 2.539030 6.266510 8.776989 4.119175 5.452590 19 C 8.173691 11.466192 12.351986 8.007632 9.417467 20 C 3.976254 7.542336 9.512579 4.796846 6.225624 21 C 4.691147 8.609330 10.869260 6.120269 7.218672 22 C 6.062008 9.829997 11.688117 7.001302 8.158402 23 C 6.750510 10.111399 11.294025 6.798001 8.233736 24 C 6.282117 9.224434 9.995198 5.635823 7.378026 25 C 4.969768 7.914247 9.033663 4.504038 6.329423 26 C 5.198325 2.365994 3.613904 2.345141 2.879575 27 C 6.351734 3.615600 2.342618 2.632900 3.659287 28 C 7.499925 4.069113 1.341349 4.014318 4.607531 29 C 7.729726 3.612056 2.345132 4.923592 4.944961 30 C 6.817917 2.344418 3.600646 4.775942 4.393522 31 C 5.516374 1.357507 4.053282 3.665506 3.359995 32 H 8.261049 6.232187 6.229413 4.908825 3.112520 33 H 6.238660 2.677958 5.791929 4.642690 2.127133 34 H 4.172382 4.758486 5.715111 0.970468 3.405162 35 H 2.838189 2.351686 6.086712 3.346844 4.021721 36 H 2.445660 7.117564 10.556638 6.066772 6.843540 37 H 4.413759 8.606423 11.378487 6.623368 7.436011 38 H 6.758145 10.679548 12.733475 8.021949 9.000525 39 H 7.104836 9.676386 9.854825 5.813128 7.718971 40 H 4.908866 7.316199 8.025769 3.645042 5.825076 41 H 6.506692 4.498666 2.585754 2.238046 3.911988 42 H 8.753591 4.499093 2.583111 5.962552 5.904926 43 H 7.248944 2.555797 4.497688 5.740231 5.050117 44 H 3.702334 2.318733 6.393023 3.345339 2.052952 45 H 3.616360 3.891723 6.706949 2.579130 2.052930 46 H 4.228233 4.803664 5.417900 2.552693 5.201498 47 H 3.541181 4.577941 6.408562 3.896053 5.934569 48 H 4.646258 3.727232 4.683931 3.257780 5.184090 6 7 8 9 10 6 N 0.000000 7 N 2.260892 0.000000 8 N 4.822427 6.672092 0.000000 9 N 9.773428 11.989336 7.608860 0.000000 10 C 1.318526 1.356297 6.124559 10.821549 0.000000 11 C 2.202711 1.316014 5.755367 11.718527 2.080451 12 C 2.434902 3.585358 3.287482 9.919643 3.462243 13 C 3.212625 4.412424 2.960522 9.977627 4.228649 14 C 4.648255 5.820816 2.465670 10.013751 5.718325 15 C 5.700042 6.886226 3.136590 10.290181 6.731168 16 C 4.954244 6.458872 1.300605 8.866873 6.173873 17 C 6.426314 8.089205 2.300859 7.743876 7.684713 18 C 5.701519 7.599845 1.376120 6.844969 7.008462 19 C 8.845080 11.070743 6.467126 1.158867 9.948490 20 C 6.175047 8.263956 2.455389 5.378909 7.470348 21 C 7.143036 9.194663 3.725376 4.819617 8.395192 22 C 7.890841 10.021624 4.864661 3.500806 9.095949 23 C 7.788682 10.009674 5.071724 2.586678 8.964437 24 C 6.908418 9.160213 4.231004 3.503762 8.101087 25 C 6.047982 8.253985 2.852557 4.823023 7.313295 26 C 3.666685 4.168508 4.417997 11.335190 4.292093 27 C 4.046947 4.522002 5.181525 11.559980 4.496366 28 C 5.021861 4.951593 6.523582 12.887437 5.169332 29 C 5.617352 5.085146 7.186253 13.940736 5.637028 30 C 5.345944 4.762601 6.661579 13.763203 5.468618 31 C 4.422217 4.293340 5.338260 12.521781 4.818337 32 H 2.093362 2.143891 6.849366 10.830988 1.077111 33 H 3.225294 2.145101 6.092644 12.481347 3.138543 34 H 3.441189 5.353404 2.001064 8.161757 4.678472 35 H 5.075270 5.883973 3.315425 10.918080 6.020530 36 H 7.312417 8.950433 3.339673 7.700187 8.550480 37 H 7.507275 9.423777 4.067256 5.621164 8.739514 38 H 8.739321 10.821777 5.822280 3.478930 9.910377 39 H 7.118834 9.376391 4.866753 3.484937 8.245071 40 H 5.548995 7.730838 2.497089 5.636261 6.806306 41 H 3.979530 4.870715 4.937486 10.789145 4.540050 42 H 6.530788 5.772595 8.255029 14.950429 6.406835 43 H 6.101659 5.247171 7.413233 14.648393 6.134194 44 H 3.278208 3.907051 3.767493 10.646652 4.105195 45 H 2.596551 4.192450 2.685322 8.939493 3.798379 46 H 5.619708 7.053536 2.930190 9.537888 6.699500 47 H 6.658084 7.845084 3.443716 10.479563 7.723107 48 H 5.901775 6.797166 4.136753 11.234232 6.777466 11 12 13 14 15 11 C 0.000000 12 C 2.507492 0.000000 13 C 3.426941 1.547503 0.000000 14 C 4.698550 2.530397 1.561129 0.000000 15 C 5.861105 3.896547 2.548969 1.529006 0.000000 16 C 5.369033 2.891653 2.505608 1.499202 2.477743 17 C 7.061174 4.642929 4.775895 3.903956 4.685752 18 C 6.700542 4.260867 4.244025 3.657666 4.329552 19 C 10.726449 8.843503 8.896629 8.886680 9.195245 20 C 7.537189 5.240656 5.257458 4.914580 5.441768 21 C 8.495603 6.283383 6.501562 6.128396 6.734159 22 C 9.452810 7.360908 7.564884 7.319992 7.836865 23 C 9.557520 7.552626 7.597668 7.512105 7.872106 24 C 8.716502 6.711579 6.566864 6.564450 6.804933 25 C 7.673555 5.513273 5.313585 5.206451 5.503878 26 C 3.272108 2.526763 1.516911 2.515673 3.005902 27 C 3.979682 3.630198 2.524335 3.557450 3.574428 28 C 4.563799 4.767140 3.792832 4.698193 4.578842 29 C 4.595423 5.104091 4.332911 5.070867 5.084128 30 C 3.987305 4.385669 3.832032 4.403618 4.703268 31 C 3.276386 3.084967 2.547517 3.130451 3.707538 32 H 3.119893 4.447628 5.127865 6.640191 7.571823 33 H 1.077384 2.827669 3.677453 4.707319 5.882590 34 H 4.652852 2.617256 1.920181 2.505693 3.040649 35 H 4.650621 2.758515 2.158494 1.090113 2.155236 36 H 7.931847 5.585966 5.826697 4.937436 5.690536 37 H 8.646695 6.439010 6.792859 6.298264 7.021405 38 H 10.263876 8.222161 8.525281 8.251430 8.816786 39 H 9.039373 7.172842 6.907084 7.035376 7.137384 40 H 7.155904 5.029573 4.594398 4.575026 4.723026 41 H 4.471118 3.882941 2.718491 3.785194 3.665337 42 H 5.418766 6.151034 5.412202 6.114644 6.041178 43 H 4.457493 5.044655 4.676066 5.090824 5.453520 44 H 2.653065 1.086915 2.180419 2.667931 4.137287 45 H 3.279073 1.087603 2.157068 2.840150 4.205570 46 H 6.161892 4.167622 2.765958 2.155793 1.088097 47 H 6.755828 4.689156 3.499580 2.165697 1.088619 48 H 5.811348 4.236013 2.803072 2.164681 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.425410 0.000000 18 C 2.222774 1.367128 0.000000 19 C 7.717339 6.598691 5.686108 0.000000 20 C 3.586004 2.530526 1.466151 4.220047 0.000000 21 C 4.711679 3.019426 2.496237 3.709493 1.398137 22 C 5.962641 4.395018 3.763841 2.447143 2.416661 23 C 6.306148 5.195536 4.258302 1.427813 2.792236 24 C 5.521384 4.933843 3.752536 2.448201 2.416609 25 C 4.140995 3.756435 2.478202 3.711443 1.397559 26 C 3.835266 6.192552 5.728590 10.280595 6.745021 27 C 4.832325 7.195245 6.543432 10.566943 7.381754 28 C 6.074867 8.472252 7.887049 11.912208 8.757768 29 C 6.521071 8.908563 8.512574 12.927075 9.528911 30 C 5.824397 8.126204 7.909459 12.702178 9.051466 31 C 4.494980 6.773401 6.558165 11.442462 7.717278 32 H 7.039824 8.459047 7.685556 10.041068 7.979476 33 H 5.485203 7.208758 7.030507 11.452481 8.019824 34 H 2.503649 4.249300 3.238409 7.107533 3.831384 35 H 2.116673 4.255869 4.324773 9.777414 5.690272 36 H 3.480404 1.076056 2.205487 6.594696 2.930946 37 H 4.819553 2.726491 2.720137 4.572630 2.154179 38 H 6.849998 5.056392 4.635802 2.664717 3.396907 39 H 6.159561 5.870822 4.619178 2.667142 3.396641 40 H 3.755863 4.023294 2.673796 4.583906 2.142620 41 H 4.855595 7.116031 6.287209 9.838419 6.944580 42 H 7.578585 9.968316 9.584856 13.950864 10.597862 43 H 6.467108 8.670225 8.595816 13.570310 9.808508 44 H 3.050648 4.666843 4.602585 9.546736 5.747196 45 H 2.621848 3.920336 3.444845 7.860536 4.307030 46 H 2.745749 4.790411 4.148546 8.479550 5.022502 47 H 2.700176 4.528986 4.396958 9.376826 5.560219 48 H 3.427234 5.715116 5.378401 10.156579 6.479544 21 22 23 24 25 21 C 0.000000 22 C 1.381194 0.000000 23 C 2.404696 1.398172 0.000000 24 C 2.780673 2.419161 1.396987 0.000000 25 C 2.407824 2.781466 2.405197 1.382456 0.000000 26 C 8.010435 9.054307 9.017918 7.917491 6.705581 27 C 8.711331 9.629380 9.397468 8.181068 7.086258 28 C 10.088213 11.011384 10.762531 9.527848 8.452553 29 C 10.816224 11.836500 11.716788 10.542358 9.389637 30 C 10.267541 11.381434 11.422414 10.346404 9.112535 31 C 8.909739 10.042601 10.138069 9.111328 7.850441 32 H 8.859752 9.422978 9.178482 8.326518 7.691869 33 H 8.965817 10.018718 10.224586 9.407383 8.281641 34 H 5.161851 6.039016 5.864706 4.735540 3.559331 35 H 6.795791 8.059336 8.379486 7.516667 6.144860 36 H 2.916151 4.237659 5.263255 5.278198 4.283536 37 H 1.081002 2.127648 3.379902 3.861485 3.391662 38 H 2.141451 1.080256 2.149756 3.396617 3.861688 39 H 3.860971 3.396955 2.148863 1.080315 2.142152 40 H 3.384470 3.861224 3.385783 2.138434 1.079798 41 H 8.297450 9.103381 8.738241 7.465193 6.468032 42 H 11.891423 12.903190 12.758015 11.564119 10.430532 43 H 10.972627 12.136847 12.263518 11.238046 9.974276 44 H 6.687977 7.863539 8.214869 7.471965 6.225766 45 H 5.276123 6.330532 6.569931 5.821133 4.657014 46 H 6.378094 7.351716 7.219054 6.058806 4.838046 47 H 6.761592 7.902706 8.040233 7.066815 5.765407 48 H 7.788487 8.875647 8.857918 7.737289 6.466779 26 27 28 29 30 26 C 0.000000 27 C 1.390842 0.000000 28 C 2.398655 1.382612 0.000000 29 C 2.816027 2.424465 1.382412 0.000000 30 C 2.437074 2.783414 2.377692 1.387731 0.000000 31 C 1.389658 2.373258 2.711950 2.385199 1.380110 32 H 5.183489 5.182819 5.782347 6.348282 6.342692 33 H 3.340241 4.224864 4.646642 4.370503 3.508224 34 H 3.183017 3.590408 4.972397 5.854282 5.615973 35 H 2.705437 3.936473 4.874056 4.942963 4.030480 36 H 7.235958 8.264001 9.534043 9.935009 9.104284 37 H 8.304146 9.142863 10.501379 11.113230 10.441421 38 H 10.027459 10.649608 12.032209 12.824553 12.320928 39 H 8.147590 8.229614 9.529092 10.638428 10.582164 40 H 5.892506 6.152816 7.500166 8.492547 8.312010 41 H 2.140566 1.078112 2.142557 3.396468 3.861432 42 H 3.895370 3.394929 2.139103 1.079619 2.158967 43 H 3.399962 3.862728 3.372343 2.159775 1.079916 44 H 2.887012 4.182731 5.160535 5.220509 4.249730 45 H 3.444927 4.433606 5.670265 6.125475 5.452999 46 H 3.359196 3.616846 4.722811 5.487932 5.324367 47 H 3.998258 4.617606 5.529449 5.916085 5.449251 48 H 2.664537 3.043432 3.801000 4.218037 3.951756 31 32 33 34 35 31 C 0.000000 32 H 5.784919 0.000000 33 H 2.897889 4.150035 0.000000 34 H 4.418031 5.319486 5.200120 0.000000 35 H 2.795796 7.020206 4.412444 3.510863 0.000000 36 H 7.755261 9.303781 8.052666 5.284450 5.196721 37 H 9.066027 9.275552 9.017810 5.699261 6.814706 38 H 10.967943 10.217443 10.811802 7.063268 8.930245 39 H 9.418741 8.366767 9.793712 5.001716 8.048086 40 H 7.106893 7.203045 7.770242 2.753757 5.593368 41 H 3.357589 5.080153 4.917403 3.149792 4.415068 42 H 3.376613 7.039578 5.143389 6.903033 5.941012 43 H 2.128565 7.028470 3.755590 6.533559 4.520532 44 H 2.960269 5.149506 2.562768 3.526833 2.457738 45 H 4.132077 4.662044 3.720872 2.376762 3.251344 46 H 4.351171 7.430387 6.361104 2.581156 3.053565 47 H 4.501219 8.586115 6.690164 3.872755 2.513858 48 H 3.199968 7.619239 5.749627 3.675953 2.478453 36 37 38 39 40 36 H 0.000000 37 H 2.283558 0.000000 38 H 4.694997 2.453451 0.000000 39 H 6.291092 4.941750 4.287088 0.000000 40 H 4.752802 4.282704 4.941462 2.469768 0.000000 41 H 8.189366 8.841137 10.147736 7.409401 5.483274 42 H 10.990028 12.191733 13.895885 11.621840 9.514023 43 H 9.595147 11.060879 13.042044 11.528058 9.220038 44 H 5.530401 6.675686 8.659988 8.024443 5.823812 45 H 4.820563 5.442117 7.169039 6.361079 4.323322 46 H 5.807051 6.822096 8.376485 6.278607 3.953123 47 H 5.430832 6.960027 8.834576 7.472834 5.096740 48 H 6.718932 8.081148 9.867299 7.989596 5.618347 41 42 43 44 45 41 H 0.000000 42 H 4.275929 0.000000 43 H 4.940800 2.519933 0.000000 44 H 4.640669 6.229936 4.702391 0.000000 45 H 4.474392 7.182395 6.118840 1.768791 0.000000 46 H 3.382040 6.440510 6.187224 4.648652 4.319711 47 H 4.731612 6.820514 6.074857 4.775408 4.899777 48 H 3.324444 5.108109 4.707146 4.427838 4.770881 46 47 48 46 H 0.000000 47 H 1.770494 0.000000 48 H 1.767592 1.767883 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393428 0.0703517 0.0656439 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.7057085614 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.6658860077 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65150.chk" B after Tr= 0.000019 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= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2743 416. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 2531 2462. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54787844 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 -0.000000290 0.000000504 -0.000000538 2 9 0.000000968 0.000001061 0.000000252 3 9 0.000001017 0.000000756 0.000000451 4 8 0.000000108 0.000000042 0.000000082 5 7 0.000000753 -0.000000246 0.000000836 6 7 0.000000507 -0.000000387 0.000000775 7 7 0.000001574 -0.000000192 0.000001338 8 7 -0.000000462 0.000000012 -0.000000535 9 7 -0.000002165 -0.000002231 -0.000000582 10 6 0.000000964 -0.000000434 0.000001185 11 6 0.000001136 0.000000000 0.000001026 12 6 0.000000532 0.000000178 0.000000353 13 6 0.000000281 0.000000325 0.000000063 14 6 0.000000097 0.000000613 -0.000000301 15 6 -0.000000042 0.000000864 -0.000000554 16 6 -0.000000092 0.000000307 -0.000000336 17 6 -0.000000823 0.000000046 -0.000000616 18 6 -0.000000726 -0.000000181 -0.000000589 19 6 -0.000001790 -0.000001997 -0.000000455 20 6 -0.000000989 -0.000000714 -0.000000438 21 6 -0.000001267 -0.000000915 -0.000000561 22 6 -0.000001544 -0.000001347 -0.000000593 23 6 -0.000001579 -0.000001514 -0.000000484 24 6 -0.000001297 -0.000001272 -0.000000414 25 6 -0.000001126 -0.000000793 -0.000000550 26 6 0.000000655 0.000000629 0.000000269 27 6 0.000000700 0.000000562 0.000000272 28 6 0.000000998 0.000000840 0.000000415 29 6 0.000001299 0.000001179 0.000000461 30 6 0.000001296 0.000001256 0.000000400 31 6 0.000000996 0.000000995 0.000000299 32 1 0.000000943 -0.000000828 0.000001393 33 1 0.000001182 0.000000454 0.000000873 34 1 -0.000000140 -0.000000165 -0.000000025 35 1 0.000000310 0.000000904 -0.000000274 36 1 -0.000000852 -0.000000022 -0.000000774 37 1 -0.000001193 -0.000000815 -0.000000623 38 1 -0.000001699 -0.000001534 -0.000000617 39 1 -0.000001380 -0.000001391 -0.000000435 40 1 -0.000000901 -0.000000637 -0.000000430 41 1 0.000000471 0.000000286 0.000000234 42 1 0.000001537 0.000001386 0.000000560 43 1 0.000001523 0.000001518 0.000000457 44 1 0.000000582 0.000000385 0.000000340 45 1 0.000000236 -0.000000146 0.000000282 46 1 -0.000000249 0.000000573 -0.000000573 47 1 -0.000000226 0.000001022 -0.000000831 48 1 0.000000164 0.000001064 -0.000000485 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002231 RMS 0.000000861 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000209 RMS 0.000000044 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 46 DE= -4.18D-11 DEPred=-8.68D-12 R= 4.82D+00 Trust test= 4.82D+00 RLast= 8.61D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 0 1 1 -1 0 0 Eigenvalues --- 0.00159 0.00177 0.00315 0.00375 0.00695 Eigenvalues --- 0.00870 0.01126 0.01354 0.01696 0.01761 Eigenvalues --- 0.01835 0.01868 0.01934 0.02111 0.02124 Eigenvalues --- 0.02183 0.02192 0.02220 0.02230 0.02235 Eigenvalues --- 0.02246 0.02256 0.02267 0.02273 0.02282 Eigenvalues --- 0.02299 0.02310 0.02316 0.02334 0.02400 Eigenvalues --- 0.02501 0.02594 0.02656 0.03756 0.04551 Eigenvalues --- 0.04916 0.05013 0.05378 0.05475 0.05610 Eigenvalues --- 0.05707 0.05995 0.06449 0.06739 0.07301 Eigenvalues --- 0.07623 0.08150 0.08320 0.09524 0.12786 Eigenvalues --- 0.15538 0.15759 0.15878 0.15972 0.15990 Eigenvalues --- 0.15999 0.16000 0.16001 0.16006 0.16009 Eigenvalues --- 0.16033 0.16081 0.16291 0.16712 0.17094 Eigenvalues --- 0.19019 0.19660 0.20864 0.22050 0.22276 Eigenvalues --- 0.22718 0.22996 0.23223 0.23721 0.24036 Eigenvalues --- 0.24442 0.24625 0.24886 0.24999 0.25025 Eigenvalues --- 0.25340 0.25814 0.26034 0.26111 0.27252 Eigenvalues --- 0.29611 0.29798 0.30581 0.30969 0.32552 Eigenvalues --- 0.33728 0.34635 0.34720 0.34985 0.35053 Eigenvalues --- 0.35131 0.35242 0.35474 0.35850 0.35950 Eigenvalues --- 0.35990 0.36022 0.36034 0.36050 0.36196 Eigenvalues --- 0.36465 0.36510 0.36769 0.37270 0.38215 Eigenvalues --- 0.39237 0.41156 0.41494 0.42718 0.42919 Eigenvalues --- 0.43463 0.44240 0.46121 0.46401 0.47137 Eigenvalues --- 0.47219 0.47465 0.47883 0.48048 0.48438 Eigenvalues --- 0.48869 0.50159 0.50549 0.52690 0.53028 Eigenvalues --- 0.53098 0.54210 0.54681 0.56377 0.60623 Eigenvalues --- 0.65438 0.68811 1.28992 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-4.04876386D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.36083 0.63917 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001945 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27545 0.00000 0.00000 -0.00000 0.00000 3.27545 R2 3.23734 -0.00000 -0.00000 -0.00000 -0.00000 3.23734 R3 2.56532 0.00000 -0.00000 -0.00000 -0.00000 2.56532 R4 2.53478 0.00000 0.00000 0.00000 0.00000 2.53478 R5 2.65006 0.00000 0.00000 0.00000 0.00000 2.65006 R6 1.83392 0.00000 -0.00000 0.00000 0.00000 1.83392 R7 2.54775 -0.00000 -0.00000 0.00000 -0.00000 2.54775 R8 2.54093 0.00000 -0.00000 -0.00000 -0.00000 2.54093 R9 2.72097 -0.00000 -0.00000 0.00000 0.00000 2.72097 R10 2.49165 -0.00000 -0.00000 0.00000 -0.00000 2.49165 R11 2.56303 -0.00000 -0.00000 -0.00000 -0.00000 2.56303 R12 2.48691 0.00000 0.00000 -0.00000 0.00000 2.48691 R13 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0.00000 0.00000 0.00000 0.00048 D98 -3.13370 -0.00000 -0.00000 -0.00000 -0.00000 -3.13370 D99 3.13956 0.00000 0.00000 0.00000 0.00000 3.13956 D100 0.00539 -0.00000 0.00000 -0.00000 0.00000 0.00539 D101 3.13400 -0.00000 -0.00000 -0.00000 -0.00000 3.13400 D102 -0.01415 -0.00000 -0.00000 -0.00000 -0.00000 -0.01415 D103 -0.00351 -0.00000 0.00000 -0.00000 0.00000 -0.00351 D104 3.13152 0.00000 0.00000 -0.00000 0.00000 3.13152 D105 0.03077 0.00000 0.00000 -0.00000 0.00000 0.03077 D106 -3.13430 0.00000 0.00000 0.00000 0.00000 -3.13430 D107 -3.11498 -0.00000 -0.00000 -0.00000 -0.00000 -3.11498 D108 0.00313 0.00000 -0.00000 0.00000 0.00000 0.00313 D109 -3.14026 0.00000 0.00000 -0.00000 -0.00000 -3.14026 D110 -0.00066 0.00000 -0.00000 -0.00000 -0.00000 -0.00066 D111 0.00795 -0.00000 -0.00000 -0.00000 -0.00000 0.00795 D112 -3.13564 -0.00000 -0.00000 -0.00000 -0.00000 -3.13564 D113 -3.13826 -0.00000 -0.00000 0.00000 0.00000 -3.13826 D114 -0.00363 -0.00000 -0.00000 0.00000 0.00000 -0.00363 D115 0.00533 0.00000 0.00000 0.00000 0.00000 0.00534 D116 3.13996 0.00000 0.00000 0.00000 0.00000 3.13996 D117 -0.00564 -0.00000 -0.00000 -0.00000 -0.00000 -0.00564 D118 3.13151 -0.00000 0.00000 0.00000 0.00000 3.13151 D119 -3.14016 -0.00000 -0.00000 -0.00000 -0.00000 -3.14016 D120 -0.00302 -0.00000 0.00000 0.00000 0.00000 -0.00302 D121 3.11986 0.00000 0.00000 0.00000 0.00000 3.11986 D122 0.00151 0.00000 0.00000 -0.00000 -0.00000 0.00151 D123 -0.01739 0.00000 0.00000 0.00000 0.00000 -0.01739 D124 -3.13574 -0.00000 -0.00000 -0.00000 -0.00000 -3.13574 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 0.000019 0.000004 NO Predicted change in Energy=-1.696432D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901146 8.086289 6.690735 2 9 0 -1.728372 11.014378 3.034127 3 9 0 2.309239 9.219949 -0.088453 4 8 0 1.183027 8.321562 4.465792 5 7 0 1.082098 11.276537 4.991513 6 7 0 2.353296 11.065673 5.388072 7 7 0 2.189102 12.999844 4.228911 8 7 0 -0.473190 7.322535 6.508628 9 7 0 3.562754 4.012986 12.045125 10 6 0 2.973040 12.125797 4.907900 11 6 0 1.006458 12.426899 4.299482 12 6 0 0.044184 10.308588 5.234527 13 6 0 0.064050 9.132851 4.228538 14 6 0 -1.251566 8.307415 4.386442 15 6 0 -1.243529 7.077577 3.477986 16 6 0 -1.419507 7.883120 5.814509 17 6 0 -2.169786 7.365903 8.062214 18 6 0 -0.873567 7.026031 7.791394 19 6 0 2.812858 4.525967 11.325765 20 6 0 0.072006 6.389151 8.713280 21 6 0 -0.186720 6.321768 10.085616 22 6 0 0.705732 5.710501 10.944440 23 6 0 1.886738 5.156820 10.440906 24 6 0 2.159049 5.224988 9.072413 25 6 0 1.257271 5.835916 8.221092 26 6 0 0.181202 9.636756 2.802573 27 6 0 1.215633 9.197575 1.983112 28 6 0 1.303586 9.659262 0.682833 29 6 0 0.394442 10.553038 0.148338 30 6 0 -0.638784 11.002662 0.958324 31 6 0 -0.723226 10.538854 2.255419 32 1 0 4.028613 12.277127 5.059662 33 1 0 0.081372 12.794392 3.887266 34 1 0 1.035051 7.887700 5.321172 35 1 0 -2.084293 8.956769 4.115791 36 1 0 -2.728242 7.215783 8.969676 37 1 0 -1.085704 6.764878 10.490644 38 1 0 0.501065 5.664451 12.004131 39 1 0 3.072584 4.797637 8.685238 40 1 0 1.460709 5.884161 7.161729 41 1 0 1.945492 8.504571 2.369604 42 1 0 0.500683 10.889588 -0.871968 43 1 0 -1.373829 11.707986 0.599932 44 1 0 -0.910524 10.826671 5.195703 45 1 0 0.187954 9.910934 6.236566 46 1 0 -0.383975 6.452759 3.711920 47 1 0 -2.151508 6.493591 3.618074 48 1 0 -1.181179 7.376825 2.433267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829067 0.000000 3 F 8.625004 5.410432 0.000000 4 O 4.656844 4.216297 4.776673 0.000000 5 N 5.378780 3.434942 5.616181 3.003073 0.000000 6 N 6.179225 4.712080 5.779356 3.122543 1.348209 7 N 7.490943 4.551504 5.739484 4.791098 2.185591 8 N 2.551755 5.222771 7.406995 2.813234 4.511617 9 N 9.329700 12.578298 13.263012 9.037324 10.424312 10 C 7.348618 5.181654 5.817914 4.227506 2.074583 11 C 6.310971 3.328007 5.588895 4.112496 1.344604 12 C 3.966627 2.912362 5.886402 2.415820 1.439876 13 C 3.993757 2.859988 4.866710 1.402351 2.492778 14 C 2.842495 3.063290 5.791091 2.435926 3.824628 15 C 3.753259 3.991301 5.470960 2.900247 5.032948 16 C 1.733293 4.198892 7.108841 2.963857 4.295419 17 C 1.713126 6.227991 9.483276 5.008881 5.941129 18 C 2.539030 6.266514 8.776989 4.119176 5.452592 19 C 8.173692 11.466190 12.351983 8.007629 9.417456 20 C 3.976255 7.542338 9.512578 4.796846 6.225622 21 C 4.691147 8.609342 10.869267 6.120279 7.218693 22 C 6.062009 9.830006 11.688122 7.001310 8.158416 23 C 6.750512 10.111398 11.294022 6.797999 8.233727 24 C 6.282118 9.224423 9.995186 5.635810 7.377996 25 C 4.969769 7.914236 9.033651 4.504024 6.329394 26 C 5.198328 2.365994 3.613904 2.345141 2.879575 27 C 6.351735 3.615600 2.342618 2.632899 3.659288 28 C 7.499926 4.069113 1.341349 4.014318 4.607532 29 C 7.729729 3.612056 2.345132 4.923592 4.944964 30 C 6.817921 2.344418 3.600646 4.775942 4.393524 31 C 5.516379 1.357507 4.053282 3.665506 3.359997 32 H 8.261059 6.232191 6.229421 4.908823 3.112520 33 H 6.238677 2.677960 5.791923 4.642687 2.127133 34 H 4.172384 4.758486 5.715110 0.970468 3.405158 35 H 2.838189 2.351687 6.086712 3.346844 4.021722 36 H 2.445660 7.117570 10.556638 6.066774 6.843551 37 H 4.413759 8.606446 11.378502 6.623386 7.436052 38 H 6.758145 10.679563 12.733485 8.021962 9.000551 39 H 7.104838 9.676367 9.854805 5.813106 7.718923 40 H 4.908868 7.316178 8.025748 3.645012 5.825024 41 H 6.506692 4.498666 2.585754 2.238046 3.911988 42 H 8.753594 4.499093 2.583111 5.962552 5.904928 43 H 7.248949 2.555797 4.497688 5.740231 5.050120 44 H 3.702350 2.318732 6.393022 3.345339 2.052953 45 H 3.616371 3.891723 6.706950 2.579130 2.052930 46 H 4.228228 4.803662 5.417894 2.552693 5.201496 47 H 3.541170 4.577942 6.408560 3.896053 5.934569 48 H 4.646252 3.727230 4.683930 3.257783 5.184090 6 7 8 9 10 6 N 0.000000 7 N 2.260892 0.000000 8 N 4.822421 6.672087 0.000000 9 N 9.773410 11.989318 7.608861 0.000000 10 C 1.318526 1.356297 6.124553 10.821527 0.000000 11 C 2.202711 1.316014 5.755364 11.718514 2.080451 12 C 2.434902 3.585358 3.287480 9.919637 3.462243 13 C 3.212625 4.412423 2.960521 9.977624 4.228649 14 C 4.648255 5.820816 2.465670 10.013752 5.718325 15 C 5.700042 6.886225 3.136593 10.290187 6.731168 16 C 4.954244 6.458873 1.300605 8.866873 6.173873 17 C 6.426321 8.089216 2.300859 7.743878 7.684721 18 C 5.701518 7.599847 1.376120 6.844970 7.008462 19 C 8.845064 11.070727 6.467126 1.158867 9.948471 20 C 6.175042 8.263953 2.455389 5.378910 7.470342 21 C 7.143055 9.194685 3.725379 4.819617 8.395212 22 C 7.890853 10.021639 4.864663 3.500806 9.095962 23 C 7.788668 10.009662 5.071725 2.586678 8.964421 24 C 6.908379 9.160175 4.231002 3.503762 8.101045 25 C 6.047944 8.253950 2.852554 4.823023 7.313256 26 C 3.666688 4.168509 4.417996 11.335186 4.292096 27 C 4.046951 4.522002 5.181524 11.559976 4.496370 28 C 5.021867 4.951595 6.523581 12.887434 5.169338 29 C 5.617358 5.085149 7.186252 13.940733 5.637035 30 C 5.345950 4.762606 6.661579 13.763199 5.468624 31 C 4.422221 4.293343 5.338259 12.521778 4.818342 32 H 2.093362 2.143891 6.849359 10.830963 1.077111 33 H 3.225294 2.145101 6.092643 12.481337 3.138543 34 H 3.441185 5.353400 2.001063 8.161755 4.678468 35 H 5.075270 5.883975 3.315425 10.918080 6.020531 36 H 7.312425 8.950446 3.339673 7.700190 8.550490 37 H 7.507316 9.423824 4.067261 5.621164 8.739558 38 H 8.739348 10.821807 5.822282 3.478930 9.910406 39 H 7.118774 9.376331 4.866750 3.484937 8.245005 40 H 5.548931 7.730778 2.497084 5.636261 6.806241 41 H 3.979534 4.870713 4.937484 10.789142 4.540052 42 H 6.530794 5.772599 8.255028 14.950425 6.406842 43 H 6.101664 5.247177 7.413233 14.648390 6.134201 44 H 3.278208 3.907051 3.767493 10.646648 4.105195 45 H 2.596550 4.192450 2.685319 8.939487 3.798378 46 H 5.619707 7.053533 2.930195 9.537896 6.699498 47 H 6.658084 7.845084 3.443719 10.479569 7.723107 48 H 5.901777 6.797167 4.136757 11.234238 6.777468 11 12 13 14 15 11 C 0.000000 12 C 2.507492 0.000000 13 C 3.426940 1.547503 0.000000 14 C 4.698551 2.530397 1.561129 0.000000 15 C 5.861104 3.896547 2.548969 1.529006 0.000000 16 C 5.369035 2.891655 2.505609 1.499202 2.477743 17 C 7.061187 4.642938 4.775898 3.903956 4.685748 18 C 6.700546 4.260871 4.244027 3.657667 4.329552 19 C 10.726437 8.843498 8.896627 8.886681 9.195250 20 C 7.537188 5.240657 5.257458 4.914581 5.441771 21 C 8.495625 6.283401 6.501573 6.128399 6.734157 22 C 9.452825 7.360922 7.564892 7.319994 7.836865 23 C 9.557512 7.552622 7.597666 7.512106 7.872111 24 C 8.716471 6.711559 6.566852 6.564448 6.804942 25 C 7.673525 5.513252 5.313572 5.206449 5.503887 26 C 3.272107 2.526763 1.516911 2.515673 3.005900 27 C 3.979680 3.630198 2.524335 3.557450 3.574425 28 C 4.563797 4.767140 3.792832 4.698192 4.578839 29 C 4.595424 5.104092 4.332911 5.070867 5.084126 30 C 3.987306 4.385669 3.832032 4.403618 4.703266 31 C 3.276387 3.084967 2.547517 3.130451 3.707536 32 H 3.119893 4.447628 5.127865 6.640191 7.571823 33 H 1.077384 2.827669 3.677451 4.707320 5.882588 34 H 4.652848 2.617255 1.920181 2.505693 3.040651 35 H 4.650622 2.758515 2.158494 1.090113 2.155236 36 H 7.931861 5.585977 5.826701 4.937436 5.690531 37 H 8.646740 6.439045 6.792879 6.298271 7.021401 38 H 10.263905 8.222183 8.525294 8.251434 8.816784 39 H 9.039323 7.172809 6.907064 7.035372 7.137396 40 H 7.155853 5.029534 4.594373 4.575021 4.723041 41 H 4.471115 3.882941 2.718491 3.785193 3.665335 42 H 5.418766 6.151035 5.412202 6.114644 6.041175 43 H 4.457496 5.044655 4.676066 5.090824 5.453518 44 H 2.653066 1.086915 2.180419 2.667932 4.137288 45 H 3.279073 1.087603 2.157068 2.840149 4.205570 46 H 6.161889 4.167622 2.765956 2.155793 1.088097 47 H 6.755828 4.689157 3.499580 2.165697 1.088619 48 H 5.811347 4.236013 2.803073 2.164681 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.425409 0.000000 18 C 2.222775 1.367128 0.000000 19 C 7.717340 6.598692 5.686108 0.000000 20 C 3.586004 2.530526 1.466151 4.220048 0.000000 21 C 4.711681 3.019424 2.496237 3.709493 1.398137 22 C 5.962643 4.395018 3.763842 2.447144 2.416661 23 C 6.306149 5.195537 4.258303 1.427813 2.792236 24 C 5.521383 4.933845 3.752536 2.448201 2.416609 25 C 4.140993 3.756437 2.478202 3.711444 1.397559 26 C 3.835266 6.192555 5.728591 10.280592 6.745022 27 C 4.832324 7.195246 6.543432 10.566940 7.381753 28 C 6.074867 8.472253 7.887049 11.912204 8.757767 29 C 6.521071 8.908565 8.512575 12.927072 9.528911 30 C 5.824398 8.126207 7.909461 12.702175 9.051467 31 C 4.494981 6.773406 6.558167 11.442460 7.717279 32 H 7.039823 8.459054 7.685554 10.041045 7.979469 33 H 5.485207 7.208772 7.030513 11.452473 8.019826 34 H 2.503648 4.249301 3.238409 7.107530 3.831383 35 H 2.116673 4.255869 4.324773 9.777414 5.690272 36 H 3.480403 1.076056 2.205487 6.594699 2.930947 37 H 4.819557 2.726488 2.720138 4.572629 2.154179 38 H 6.850000 5.056391 4.635802 2.664717 3.396908 39 H 6.159559 5.870825 4.619178 2.667142 3.396641 40 H 3.755860 4.023298 2.673797 4.583905 2.142620 41 H 4.855594 7.116031 6.287208 9.838416 6.944579 42 H 7.578585 9.968318 9.584857 13.950860 10.597861 43 H 6.467109 8.670230 8.595818 13.570307 9.808509 44 H 3.050652 4.666856 4.602591 9.546733 5.747199 45 H 2.621849 3.920346 3.444849 7.860531 4.307030 46 H 2.745750 4.790409 4.148548 8.479558 5.022506 47 H 2.700174 4.528978 4.396956 9.376832 5.560220 48 H 3.427234 5.715112 5.378402 10.156586 6.479547 21 22 23 24 25 21 C 0.000000 22 C 1.381194 0.000000 23 C 2.404696 1.398172 0.000000 24 C 2.780673 2.419161 1.396987 0.000000 25 C 2.407824 2.781466 2.405197 1.382456 0.000000 26 C 8.010445 9.054315 9.017916 7.917479 6.705569 27 C 8.711339 9.629387 9.397466 8.181056 7.086246 28 C 10.088221 11.011390 10.762529 9.527836 8.452542 29 C 10.816233 11.836507 11.716786 10.542347 9.389626 30 C 10.267551 11.381442 11.422412 10.346393 9.112524 31 C 8.909750 10.042610 10.138067 9.111317 7.850430 32 H 8.859772 9.422990 9.178464 8.326471 7.691826 33 H 8.965839 10.018735 10.224580 9.407357 8.281616 34 H 5.161860 6.039023 5.864704 4.735528 3.559317 35 H 6.795795 8.059339 8.379485 7.516665 6.144857 36 H 2.916148 4.237658 5.263258 5.278204 4.283542 37 H 1.081002 2.127647 3.379902 3.861484 3.391662 38 H 2.141451 1.080256 2.149756 3.396617 3.861688 39 H 3.860971 3.396955 2.148863 1.080315 2.142152 40 H 3.384470 3.861224 3.385782 2.138434 1.079798 41 H 8.297458 9.103387 8.738238 7.465181 6.468020 42 H 11.891432 12.903197 12.758013 11.564108 10.430521 43 H 10.972638 12.136855 12.263517 11.238035 9.974266 44 H 6.687997 7.863553 8.214867 7.471949 6.225749 45 H 5.276143 6.330546 6.569927 5.821112 4.656990 46 H 6.378094 7.351718 7.219061 6.058819 4.838059 47 H 6.761584 7.902701 8.040237 7.066829 5.765421 48 H 7.788487 8.875648 8.857923 7.737298 6.466788 26 27 28 29 30 26 C 0.000000 27 C 1.390842 0.000000 28 C 2.398655 1.382612 0.000000 29 C 2.816027 2.424465 1.382412 0.000000 30 C 2.437074 2.783414 2.377692 1.387731 0.000000 31 C 1.389658 2.373258 2.711950 2.385199 1.380110 32 H 5.183492 5.182824 5.782354 6.348291 6.342700 33 H 3.340238 4.224859 4.646637 4.370499 3.508222 34 H 3.183017 3.590407 4.972396 5.854282 5.615973 35 H 2.705438 3.936473 4.874056 4.942964 4.030481 36 H 7.235961 8.264002 9.534044 9.935011 9.104288 37 H 8.304166 9.142880 10.501396 11.113248 10.441441 38 H 10.027472 10.649619 12.032220 12.824565 12.320942 39 H 8.147570 8.229593 9.529072 10.638409 10.582145 40 H 5.892483 6.152792 7.500145 8.492526 8.311990 41 H 2.140567 1.078112 2.142557 3.396468 3.861432 42 H 3.895370 3.394929 2.139103 1.079619 2.158967 43 H 3.399962 3.862728 3.372343 2.159775 1.079916 44 H 2.887011 4.182730 5.160534 5.220508 4.249729 45 H 3.444928 4.433607 5.670266 6.125476 5.453000 46 H 3.359192 3.616841 4.722805 5.487926 5.324363 47 H 3.998257 4.617605 5.529448 5.916084 5.449251 48 H 2.664536 3.043432 3.800999 4.218034 3.951752 31 32 33 34 35 31 C 0.000000 32 H 5.784925 0.000000 33 H 2.897888 4.150035 0.000000 34 H 4.418031 5.319481 5.200117 0.000000 35 H 2.795797 7.020207 4.412446 3.510863 0.000000 36 H 7.755265 9.303790 8.052683 5.284452 5.196720 37 H 9.066047 9.275597 9.017854 5.699278 6.814713 38 H 10.967957 10.217472 10.811831 7.063280 8.930248 39 H 9.418721 8.366693 9.793669 5.001697 8.048081 40 H 7.106872 7.202975 7.770198 2.753726 5.593362 41 H 3.357589 5.080156 4.917398 3.149792 4.415068 42 H 3.376613 7.039588 5.143385 6.903033 5.941013 43 H 2.128565 7.028478 3.755590 6.533559 4.520533 44 H 2.960268 5.149506 2.562770 3.526833 2.457739 45 H 4.132077 4.662042 3.720873 2.376761 3.251342 46 H 4.351168 7.430384 6.361100 2.581159 3.053565 47 H 4.501219 8.586115 6.690165 3.872756 2.513859 48 H 3.199966 7.619242 5.749624 3.675957 2.478452 36 37 38 39 40 36 H 0.000000 37 H 2.283548 0.000000 38 H 4.694994 2.453450 0.000000 39 H 6.291098 4.941749 4.287088 0.000000 40 H 4.752810 4.282704 4.941461 2.469768 0.000000 41 H 8.189367 8.841152 10.147747 7.409381 5.483250 42 H 10.990030 12.191751 13.895898 11.621820 9.514002 43 H 9.595152 11.060900 13.042059 11.528039 9.220018 44 H 5.530415 6.675721 8.660011 8.024416 5.823780 45 H 4.820573 5.442155 7.169063 6.361045 4.323278 46 H 5.807048 6.822093 8.376484 6.278624 3.953144 47 H 5.430822 6.960011 8.834566 7.472854 5.096764 48 H 6.718927 8.081146 9.867299 7.989608 5.618360 41 42 43 44 45 41 H 0.000000 42 H 4.275929 0.000000 43 H 4.940800 2.519933 0.000000 44 H 4.640669 6.229935 4.702390 0.000000 45 H 4.474393 7.182396 6.118840 1.768791 0.000000 46 H 3.382035 6.440504 6.187220 4.648653 4.319712 47 H 4.731610 6.820512 6.074857 4.775410 4.899777 48 H 3.324445 5.108106 4.707143 4.427837 4.770882 46 47 48 46 H 0.000000 47 H 1.770494 0.000000 48 H 1.767592 1.767883 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393425 0.0703518 0.0656439 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.7056384751 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.6658159239 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65150.chk" B after Tr= -0.000013 -0.000006 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1993 1021. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 3334 2864. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54787844 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 -0.000000282 0.000000526 -0.000000600 2 9 0.000000987 0.000001054 0.000000247 3 9 0.000001011 0.000000762 0.000000453 4 8 0.000000104 0.000000015 0.000000079 5 7 0.000000720 -0.000000018 0.000000692 6 7 0.000000691 -0.000000513 0.000000905 7 7 0.000001210 -0.000000189 0.000001276 8 7 -0.000000439 -0.000000053 -0.000000368 9 7 -0.000002089 -0.000002298 -0.000000510 10 6 0.000000984 -0.000000544 0.000001221 11 6 0.000001164 0.000000125 0.000000972 12 6 0.000000453 0.000000098 0.000000361 13 6 0.000000341 0.000000347 0.000000093 14 6 0.000000111 0.000000632 -0.000000280 15 6 -0.000000060 0.000000833 -0.000000569 16 6 -0.000000261 0.000000376 -0.000000436 17 6 -0.000000643 0.000000026 -0.000000652 18 6 -0.000000727 -0.000000241 -0.000000470 19 6 -0.000001926 -0.000001896 -0.000000575 20 6 -0.000001020 -0.000000658 -0.000000555 21 6 -0.000001235 -0.000000911 -0.000000584 22 6 -0.000001491 -0.000001338 -0.000000577 23 6 -0.000001571 -0.000001512 -0.000000530 24 6 -0.000001375 -0.000001268 -0.000000448 25 6 -0.000001079 -0.000000861 -0.000000439 26 6 0.000000679 0.000000641 0.000000218 27 6 0.000000689 0.000000567 0.000000287 28 6 0.000001000 0.000000835 0.000000408 29 6 0.000001304 0.000001182 0.000000465 30 6 0.000001290 0.000001254 0.000000416 31 6 0.000000978 0.000000982 0.000000300 32 1 0.000000998 -0.000000822 0.000001405 33 1 0.000001318 0.000000403 0.000000938 34 1 -0.000000136 -0.000000141 -0.000000035 35 1 0.000000312 0.000000900 -0.000000266 36 1 -0.000000856 -0.000000032 -0.000000754 37 1 -0.000001197 -0.000000774 -0.000000606 38 1 -0.000001694 -0.000001508 -0.000000624 39 1 -0.000001422 -0.000001403 -0.000000425 40 1 -0.000000912 -0.000000667 -0.000000426 41 1 0.000000460 0.000000300 0.000000238 42 1 0.000001540 0.000001386 0.000000558 43 1 0.000001521 0.000001516 0.000000459 44 1 0.000000615 0.000000366 0.000000331 45 1 0.000000229 -0.000000139 0.000000296 46 1 -0.000000248 0.000000572 -0.000000575 47 1 -0.000000223 0.000001030 -0.000000832 48 1 0.000000173 0.000001057 -0.000000484 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002298 RMS 0.000000859 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 0.000000013 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 47 DE= 2.36D-11 DEPred=-1.70D-11 R=-1.39D+00 Trust test=-1.39D+00 RLast= 5.53D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 0 1 1 -1 0 0 Eigenvalues --- 0.00164 0.00217 0.00300 0.00373 0.00692 Eigenvalues --- 0.00866 0.01126 0.01355 0.01696 0.01755 Eigenvalues --- 0.01832 0.01868 0.01934 0.02111 0.02124 Eigenvalues --- 0.02183 0.02192 0.02220 0.02230 0.02235 Eigenvalues --- 0.02245 0.02256 0.02267 0.02273 0.02282 Eigenvalues --- 0.02300 0.02310 0.02316 0.02333 0.02399 Eigenvalues --- 0.02501 0.02594 0.02656 0.03751 0.04553 Eigenvalues --- 0.04851 0.05006 0.05373 0.05464 0.05609 Eigenvalues --- 0.05707 0.06001 0.06431 0.06729 0.07231 Eigenvalues --- 0.07556 0.08141 0.08280 0.09520 0.12784 Eigenvalues --- 0.15507 0.15741 0.15878 0.15963 0.15985 Eigenvalues --- 0.15999 0.16000 0.16001 0.16006 0.16008 Eigenvalues --- 0.16031 0.16073 0.16286 0.16698 0.17085 Eigenvalues --- 0.19013 0.19664 0.20861 0.22051 0.22249 Eigenvalues --- 0.22742 0.22993 0.23184 0.23717 0.24020 Eigenvalues --- 0.24440 0.24625 0.24875 0.25000 0.25022 Eigenvalues --- 0.25345 0.25769 0.25996 0.26095 0.27245 Eigenvalues --- 0.29582 0.29759 0.30578 0.30946 0.32549 Eigenvalues --- 0.33728 0.34616 0.34734 0.34986 0.35051 Eigenvalues --- 0.35132 0.35251 0.35476 0.35850 0.35950 Eigenvalues --- 0.35990 0.36022 0.36031 0.36049 0.36196 Eigenvalues --- 0.36467 0.36506 0.36776 0.37267 0.38208 Eigenvalues --- 0.39220 0.41101 0.41479 0.42731 0.42914 Eigenvalues --- 0.43436 0.44214 0.46122 0.46411 0.47126 Eigenvalues --- 0.47221 0.47470 0.47884 0.48071 0.48432 Eigenvalues --- 0.48865 0.50100 0.50564 0.52637 0.53011 Eigenvalues --- 0.53113 0.54212 0.54662 0.56359 0.60619 Eigenvalues --- 0.65272 0.68681 1.28940 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-2.81775731D-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= 1.63797664D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001428 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27545 -0.00000 0.00000 -0.00000 -0.00000 3.27545 R2 3.23734 0.00000 0.00000 0.00000 0.00000 3.23734 R3 2.56532 -0.00000 0.00000 0.00000 0.00000 2.56532 R4 2.53478 0.00000 0.00000 -0.00000 -0.00000 2.53478 R5 2.65006 0.00000 0.00000 -0.00000 -0.00000 2.65006 R6 1.83392 0.00000 0.00000 0.00000 0.00000 1.83392 R7 2.54775 0.00000 0.00000 0.00000 0.00000 2.54775 R8 2.54093 -0.00000 0.00000 0.00000 0.00000 2.54093 R9 2.72097 0.00000 0.00000 0.00000 0.00000 2.72097 R10 2.49165 0.00000 0.00000 0.00000 0.00000 2.49165 R11 2.56303 0.00000 0.00000 0.00000 0.00000 2.56303 R12 2.48691 -0.00000 0.00000 -0.00000 -0.00000 2.48691 R13 2.45779 0.00000 0.00000 0.00000 0.00000 2.45779 R14 2.60049 0.00000 0.00000 -0.00000 -0.00000 2.60049 R15 2.18994 0.00000 0.00000 0.00000 0.00000 2.18994 R16 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R17 2.03596 -0.00000 0.00000 -0.00000 -0.00000 2.03596 R18 2.92436 0.00000 0.00000 0.00000 0.00000 2.92436 R19 2.05397 -0.00000 0.00000 -0.00000 -0.00000 2.05397 R20 2.05527 0.00000 0.00000 0.00000 0.00000 2.05527 R21 2.95011 0.00000 0.00000 0.00000 0.00000 2.95011 R22 2.86655 0.00000 0.00000 0.00000 0.00000 2.86655 R23 2.88940 0.00000 0.00000 -0.00000 -0.00000 2.88940 R24 2.83308 -0.00000 0.00000 -0.00000 -0.00000 2.83308 R25 2.06002 -0.00000 0.00000 -0.00000 -0.00000 2.06002 R26 2.05621 0.00000 0.00000 -0.00000 -0.00000 2.05621 R27 2.05719 -0.00000 0.00000 -0.00000 -0.00000 2.05719 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58350 -0.00000 0.00000 -0.00000 -0.00000 2.58350 R30 2.03345 0.00000 0.00000 0.00000 0.00000 2.03345 R31 2.77062 -0.00000 0.00000 -0.00000 -0.00000 2.77062 R32 2.69818 -0.00000 0.00000 -0.00000 -0.00000 2.69818 R33 2.64210 -0.00000 0.00000 -0.00000 -0.00000 2.64210 R34 2.64100 -0.00000 0.00000 -0.00000 -0.00000 2.64100 R35 2.61008 -0.00000 0.00000 0.00000 0.00000 2.61008 R36 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 R37 2.64216 -0.00000 0.00000 -0.00000 -0.00000 2.64216 R38 2.04139 -0.00000 0.00000 -0.00000 -0.00000 2.04139 R39 2.63992 -0.00000 0.00000 0.00000 0.00000 2.63992 R40 2.61246 -0.00000 0.00000 -0.00000 -0.00000 2.61246 R41 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R42 2.04052 0.00000 0.00000 0.00000 0.00000 2.04052 R43 2.62831 -0.00000 0.00000 -0.00000 -0.00000 2.62831 R44 2.62607 -0.00000 0.00000 0.00000 0.00000 2.62607 R45 2.61276 -0.00000 0.00000 0.00000 0.00000 2.61276 R46 2.03734 -0.00000 0.00000 -0.00000 -0.00000 2.03734 R47 2.61238 0.00000 0.00000 -0.00000 -0.00000 2.61238 R48 2.62243 0.00000 0.00000 0.00000 0.00000 2.62243 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60803 -0.00000 0.00000 -0.00000 -0.00000 2.60803 R51 2.04075 -0.00000 0.00000 0.00000 0.00000 2.04075 A1 1.56128 0.00000 0.00000 0.00000 0.00000 1.56128 A2 1.86094 -0.00000 0.00000 0.00000 0.00000 1.86094 A3 1.91584 0.00000 0.00000 0.00000 0.00000 1.91584 A4 2.12337 -0.00000 0.00000 0.00000 0.00000 2.12337 A5 2.24138 -0.00000 0.00000 -0.00000 -0.00000 2.24138 A6 1.78269 -0.00000 0.00000 -0.00000 -0.00000 1.78269 A7 1.78443 0.00000 0.00000 0.00000 0.00000 1.78443 A8 1.95915 0.00000 0.00000 -0.00000 -0.00000 1.95915 A9 2.01394 -0.00000 0.00000 0.00000 0.00000 2.01394 A10 2.12032 0.00000 0.00000 -0.00000 -0.00000 2.12032 A11 2.14890 0.00000 0.00000 0.00000 0.00000 2.14890 A12 1.92785 0.00000 0.00000 0.00000 0.00000 1.92785 A13 2.13772 -0.00000 0.00000 0.00000 0.00000 2.13772 A14 2.21756 0.00000 0.00000 -0.00000 -0.00000 2.21756 A15 1.97336 0.00000 0.00000 0.00000 0.00000 1.97336 A16 1.88252 -0.00000 0.00000 -0.00000 -0.00000 1.88252 A17 1.88178 -0.00000 0.00000 0.00000 0.00000 1.88178 A18 1.92858 -0.00000 0.00000 -0.00000 -0.00000 1.92858 A19 1.89594 -0.00000 0.00000 -0.00000 -0.00000 1.89594 A20 1.90001 0.00000 0.00000 -0.00000 -0.00000 1.90001 A21 1.91750 0.00000 0.00000 0.00000 0.00000 1.91750 A22 1.92777 0.00000 0.00000 0.00000 0.00000 1.92777 A23 1.86460 -0.00000 0.00000 0.00000 0.00000 1.86460 A24 1.90196 -0.00000 0.00000 -0.00000 -0.00000 1.90196 A25 1.93874 0.00000 0.00000 -0.00000 -0.00000 1.93874 A26 1.91326 0.00000 0.00000 0.00000 0.00000 1.91326 A27 1.93988 0.00000 0.00000 0.00000 0.00000 1.93988 A28 1.91813 -0.00000 0.00000 -0.00000 -0.00000 1.91813 A29 1.87935 -0.00000 0.00000 0.00000 0.00000 1.87935 A30 1.91655 0.00000 0.00000 0.00000 0.00000 1.91655 A31 1.91307 -0.00000 0.00000 0.00000 0.00000 1.91307 A32 1.89601 -0.00000 0.00000 0.00000 0.00000 1.89601 A33 1.91589 -0.00000 0.00000 0.00000 0.00000 1.91589 A34 1.92905 0.00000 0.00000 -0.00000 -0.00000 1.92905 A35 1.92775 -0.00000 0.00000 0.00000 0.00000 1.92775 A36 1.89987 0.00000 0.00000 0.00000 0.00000 1.89987 A37 1.89542 0.00000 0.00000 -0.00000 -0.00000 1.89542 A38 1.89522 0.00000 0.00000 0.00000 0.00000 1.89522 A39 1.98525 -0.00000 0.00000 0.00000 0.00000 1.98525 A40 2.14614 -0.00000 0.00000 0.00000 0.00000 2.14614 A41 2.15178 0.00000 0.00000 -0.00000 -0.00000 2.15178 A42 1.92914 0.00000 0.00000 -0.00000 -0.00000 1.92914 A43 2.10859 -0.00000 0.00000 0.00000 0.00000 2.10859 A44 2.24521 -0.00000 0.00000 -0.00000 -0.00000 2.24521 A45 1.98991 -0.00000 0.00000 0.00000 0.00000 1.98991 A46 2.08527 0.00000 0.00000 0.00000 0.00000 2.08527 A47 2.20796 0.00000 0.00000 -0.00000 -0.00000 2.20796 A48 2.11620 -0.00000 0.00000 -0.00000 -0.00000 2.11620 A49 2.09149 0.00000 0.00000 -0.00000 -0.00000 2.09149 A50 2.07549 -0.00000 0.00000 0.00000 0.00000 2.07549 A51 2.10841 -0.00000 0.00000 -0.00000 -0.00000 2.10840 A52 2.09659 0.00000 0.00000 -0.00000 -0.00000 2.09659 A53 2.07806 0.00000 0.00000 0.00000 0.00000 2.07806 A54 2.09106 -0.00000 0.00000 -0.00000 -0.00000 2.09106 A55 2.10181 -0.00000 0.00000 0.00000 0.00000 2.10181 A56 2.09028 0.00000 0.00000 0.00000 0.00000 2.09028 A57 2.09400 -0.00000 0.00000 -0.00000 -0.00000 2.09400 A58 2.09695 -0.00000 0.00000 -0.00000 -0.00000 2.09695 A59 2.09222 0.00000 0.00000 0.00000 0.00000 2.09223 A60 2.09169 0.00000 0.00000 -0.00000 -0.00000 2.09169 A61 2.09049 0.00000 0.00000 -0.00000 -0.00000 2.09049 A62 2.10100 -0.00000 0.00000 0.00000 0.00000 2.10100 A63 2.10747 0.00000 0.00000 -0.00000 -0.00000 2.10747 A64 2.08015 -0.00000 0.00000 -0.00000 -0.00000 2.08015 A65 2.09555 -0.00000 0.00000 0.00000 0.00000 2.09555 A66 2.10181 0.00000 0.00000 0.00000 0.00000 2.10181 A67 2.13590 -0.00000 0.00000 -0.00000 -0.00000 2.13590 A68 2.04547 0.00000 0.00000 0.00000 0.00000 2.04547 A69 2.08975 -0.00000 0.00000 -0.00000 -0.00000 2.08975 A70 2.08893 0.00000 0.00000 -0.00000 -0.00000 2.08893 A71 2.10449 0.00000 0.00000 0.00000 0.00000 2.10449 A72 2.07042 0.00000 0.00000 0.00000 0.00000 2.07042 A73 2.07429 -0.00000 0.00000 -0.00000 -0.00000 2.07429 A74 2.13847 -0.00000 0.00000 -0.00000 -0.00000 2.13847 A75 2.06400 -0.00000 0.00000 0.00000 0.00000 2.06400 A76 2.09697 0.00000 0.00000 -0.00000 -0.00000 2.09697 A77 2.12219 0.00000 0.00000 0.00000 0.00000 2.12219 A78 2.07743 -0.00000 0.00000 -0.00000 -0.00000 2.07743 A79 2.12314 -0.00000 0.00000 0.00000 0.00000 2.12314 A80 2.08261 0.00000 0.00000 -0.00000 -0.00000 2.08261 A81 2.07537 -0.00000 0.00000 -0.00000 -0.00000 2.07537 A82 2.05636 0.00000 0.00000 0.00000 0.00000 2.05636 A83 2.15123 -0.00000 0.00000 0.00000 0.00000 2.15123 A84 3.14006 0.00000 0.00000 0.00000 0.00000 3.14006 A85 3.14322 0.00000 0.00000 0.00000 0.00000 3.14322 D1 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00011 D2 3.13486 0.00000 0.00000 0.00000 0.00000 3.13486 D3 0.00582 -0.00000 0.00000 -0.00000 -0.00000 0.00582 D4 -3.11403 -0.00000 0.00000 0.00000 0.00000 -3.11403 D5 1.19292 -0.00000 0.00000 0.00000 0.00000 1.19293 D6 -0.90578 0.00000 0.00000 0.00000 0.00000 -0.90578 D7 -2.98556 -0.00000 0.00000 0.00000 0.00000 -2.98556 D8 0.00637 0.00000 0.00000 -0.00000 -0.00000 0.00637 D9 3.07665 0.00000 0.00000 -0.00000 -0.00000 3.07665 D10 -0.00848 -0.00000 0.00000 0.00000 0.00000 -0.00848 D11 -3.13962 0.00000 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3.11986 -0.00000 0.00000 -0.00000 -0.00000 3.11986 D122 0.00151 -0.00000 0.00000 -0.00000 -0.00000 0.00151 D123 -0.01739 -0.00000 0.00000 -0.00000 -0.00000 -0.01739 D124 -3.13574 -0.00000 0.00000 0.00000 0.00000 -3.13574 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 0.000014 0.000004 NO Predicted change in Energy=-1.849352D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901142 8.086295 6.690735 2 9 0 -1.728374 11.014373 3.034125 3 9 0 2.309246 9.219957 -0.088450 4 8 0 1.183030 8.321564 4.465793 5 7 0 1.082091 11.276540 4.991514 6 7 0 2.353290 11.065680 5.388071 7 7 0 2.189089 12.999852 4.228913 8 7 0 -0.473189 7.322531 6.508626 9 7 0 3.562747 4.012974 12.045124 10 6 0 2.973030 12.125807 4.907899 11 6 0 1.006446 12.426903 4.299484 12 6 0 0.044182 10.308588 5.234527 13 6 0 0.064052 9.132851 4.228537 14 6 0 -1.251563 8.307412 4.386440 15 6 0 -1.243521 7.077573 3.477985 16 6 0 -1.419505 7.883118 5.814507 17 6 0 -2.169781 7.365910 8.062216 18 6 0 -0.873565 7.026032 7.791394 19 6 0 2.812853 4.525958 11.325764 20 6 0 0.072008 6.389150 8.713279 21 6 0 -0.186708 6.321790 10.085619 22 6 0 0.705742 5.710520 10.944443 23 6 0 1.886735 5.156813 10.440905 24 6 0 2.159035 5.224959 9.072409 25 6 0 1.257259 5.835890 8.221088 26 6 0 0.181204 9.636756 2.802573 27 6 0 1.215637 9.197579 1.983114 28 6 0 1.303591 9.659267 0.682835 29 6 0 0.394445 10.553040 0.148339 30 6 0 -0.638783 11.002661 0.958324 31 6 0 -0.723226 10.538852 2.255418 32 1 0 4.028603 12.277141 5.059661 33 1 0 0.081359 12.794393 3.887270 34 1 0 1.035053 7.887701 5.321172 35 1 0 -2.084291 8.956763 4.115787 36 1 0 -2.728237 7.215793 8.969679 37 1 0 -1.085680 6.764921 10.490649 38 1 0 0.501084 5.664487 12.004136 39 1 0 3.072560 4.797590 8.685231 40 1 0 1.460688 5.884119 7.161723 41 1 0 1.945498 8.504577 2.369606 42 1 0 0.500687 10.889591 -0.871967 43 1 0 -1.373830 11.707983 0.599931 44 1 0 -0.910529 10.826667 5.195703 45 1 0 0.187952 9.910933 6.236566 46 1 0 -0.383967 6.452756 3.711922 47 1 0 -2.151500 6.493585 3.618072 48 1 0 -1.181168 7.376820 2.433267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829060 0.000000 3 F 8.625004 5.410432 0.000000 4 O 4.656842 4.216297 4.776673 0.000000 5 N 5.378770 3.434940 5.616180 3.003074 0.000000 6 N 6.179217 4.712077 5.779353 3.122543 1.348209 7 N 7.490932 4.551501 5.739483 4.791101 2.185591 8 N 2.551755 5.222771 7.406995 2.813235 4.511620 9 N 9.329699 12.578300 13.263015 9.037326 10.424321 10 C 7.348609 5.181651 5.817910 4.227508 2.074583 11 C 6.310959 3.328005 5.588896 4.112499 1.344604 12 C 3.966618 2.912362 5.886401 2.415820 1.439876 13 C 3.993754 2.859988 4.866710 1.402351 2.492778 14 C 2.842495 3.063289 5.791092 2.435926 3.824628 15 C 3.753264 3.991302 5.470962 2.900246 5.032949 16 C 1.733293 4.198890 7.108842 2.963857 4.295418 17 C 1.713126 6.227986 9.483277 5.008879 5.941121 18 C 2.539030 6.266511 8.776989 4.119175 5.452590 19 C 8.173691 11.466191 12.351985 8.007631 9.417464 20 C 3.976254 7.542337 9.512578 4.796846 6.225623 21 C 4.691147 8.609334 10.869261 6.120272 7.218678 22 C 6.062008 9.830000 11.688118 7.001304 8.158406 23 C 6.750511 10.111399 11.294024 6.798001 8.233734 24 C 6.282117 9.224431 9.995195 5.635820 7.378018 25 C 4.969768 7.914244 9.033659 4.504034 6.329416 26 C 5.198326 2.365994 3.613904 2.345141 2.879575 27 C 6.351734 3.615600 2.342618 2.632900 3.659287 28 C 7.499925 4.069113 1.341349 4.014318 4.607531 29 C 7.729727 3.612056 2.345132 4.923592 4.944962 30 C 6.817918 2.344418 3.600646 4.775942 4.393523 31 C 5.516375 1.357507 4.053282 3.665506 3.359996 32 H 8.261051 6.232188 6.229415 4.908825 3.112520 33 H 6.238663 2.677958 5.791928 4.642689 2.127133 34 H 4.172382 4.758486 5.715111 0.970468 3.405161 35 H 2.838189 2.351686 6.086712 3.346844 4.021721 36 H 2.445660 7.117565 10.556638 6.066772 6.843542 37 H 4.413759 8.606430 11.378491 6.623373 7.436023 38 H 6.758145 10.679553 12.733478 8.021953 9.000532 39 H 7.104837 9.676381 9.854820 5.813122 7.718958 40 H 4.908866 7.316193 8.025763 3.645034 5.825062 41 H 6.506691 4.498666 2.585754 2.238046 3.911988 42 H 8.753592 4.499093 2.583111 5.962552 5.904927 43 H 7.248945 2.555797 4.497688 5.740231 5.050118 44 H 3.702337 2.318733 6.393023 3.345339 2.052952 45 H 3.616362 3.891723 6.706949 2.579130 2.052930 46 H 4.228232 4.803663 5.417899 2.552693 5.201497 47 H 3.541179 4.577941 6.408562 3.896053 5.934569 48 H 4.646257 3.727232 4.683930 3.257781 5.184090 6 7 8 9 10 6 N 0.000000 7 N 2.260892 0.000000 8 N 4.822426 6.672091 0.000000 9 N 9.773423 11.989332 7.608860 0.000000 10 C 1.318526 1.356297 6.124558 10.821543 0.000000 11 C 2.202711 1.316014 5.755366 11.718524 2.080451 12 C 2.434902 3.585358 3.287482 9.919641 3.462243 13 C 3.212625 4.412424 2.960522 9.977627 4.228649 14 C 4.648255 5.820816 2.465670 10.013751 5.718325 15 C 5.700042 6.886225 3.136590 10.290182 6.731168 16 C 4.954244 6.458872 1.300605 8.866873 6.173873 17 C 6.426315 8.089207 2.300859 7.743877 7.684715 18 C 5.701518 7.599845 1.376120 6.844969 7.008462 19 C 8.845076 11.070740 6.467126 1.158867 9.948485 20 C 6.175046 8.263955 2.455389 5.378910 7.470346 21 C 7.143042 9.194669 3.725377 4.819617 8.395197 22 C 7.890844 10.021628 4.864661 3.500805 9.095953 23 C 7.788678 10.009672 5.071724 2.586678 8.964433 24 C 6.908408 9.160203 4.231004 3.503762 8.101076 25 C 6.047972 8.253976 2.852556 4.823023 7.313285 26 C 3.666685 4.168509 4.417997 11.335189 4.292094 27 C 4.046948 4.522002 5.181525 11.559979 4.496367 28 C 5.021863 4.951594 6.523581 12.887436 5.169334 29 C 5.617354 5.085146 7.186253 13.940735 5.637030 30 C 5.345946 4.762603 6.661579 13.763202 5.468619 31 C 4.422218 4.293341 5.338260 12.521780 4.818339 32 H 2.093362 2.143891 6.849365 10.830982 1.077111 33 H 3.225294 2.145101 6.092644 12.481345 3.138543 34 H 3.441188 5.353403 2.001064 8.161756 4.678471 35 H 5.075270 5.883974 3.315425 10.918080 6.020530 36 H 7.312419 8.950436 3.339673 7.700188 8.550481 37 H 7.507287 9.423790 4.067257 5.621164 8.739526 38 H 8.739329 10.821785 5.822280 3.478930 9.910386 39 H 7.118818 9.376375 4.866752 3.484937 8.245054 40 H 5.548978 7.730822 2.497087 5.636261 6.806289 41 H 3.979531 4.870714 4.937485 10.789144 4.540051 42 H 6.530790 5.772596 8.255028 14.950428 6.406837 43 H 6.101660 5.247173 7.413233 14.648392 6.134196 44 H 3.278208 3.907051 3.767493 10.646651 4.105195 45 H 2.596550 4.192450 2.685322 8.939492 3.798378 46 H 5.619708 7.053535 2.930191 9.537890 6.699499 47 H 6.658084 7.845084 3.443716 10.479564 7.723107 48 H 5.901775 6.797166 4.136754 11.234233 6.777466 11 12 13 14 15 11 C 0.000000 12 C 2.507492 0.000000 13 C 3.426940 1.547503 0.000000 14 C 4.698550 2.530397 1.561129 0.000000 15 C 5.861105 3.896547 2.548969 1.529006 0.000000 16 C 5.369033 2.891653 2.505608 1.499202 2.477743 17 C 7.061177 4.642931 4.775896 3.903956 4.685751 18 C 6.700543 4.260868 4.244026 3.657667 4.329552 19 C 10.726446 8.843502 8.896629 8.886680 9.195246 20 C 7.537189 5.240656 5.257458 4.914580 5.441769 21 C 8.495609 6.283388 6.501565 6.128397 6.734158 22 C 9.452814 7.360912 7.564886 7.319992 7.836865 23 C 9.557518 7.552625 7.597668 7.512105 7.872107 24 C 8.716494 6.711574 6.566861 6.564449 6.804935 25 C 7.673547 5.513268 5.313582 5.206450 5.503880 26 C 3.272108 2.526763 1.516911 2.515673 3.005901 27 C 3.979682 3.630198 2.524335 3.557450 3.574427 28 C 4.563798 4.767140 3.792832 4.698192 4.578841 29 C 4.595423 5.104092 4.332911 5.070867 5.084128 30 C 3.987305 4.385669 3.832032 4.403618 4.703267 31 C 3.276386 3.084967 2.547517 3.130451 3.707537 32 H 3.119893 4.447628 5.127865 6.640191 7.571823 33 H 1.077384 2.827669 3.677452 4.707319 5.882589 34 H 4.652851 2.617256 1.920181 2.505692 3.040649 35 H 4.650621 2.758515 2.158494 1.090113 2.155236 36 H 7.931850 5.585968 5.826698 4.937436 5.690535 37 H 8.646708 6.439020 6.792865 6.298266 7.021404 38 H 10.263884 8.222167 8.525284 8.251431 8.816785 39 H 9.039359 7.172833 6.907078 7.035374 7.137387 40 H 7.155890 5.029562 4.594391 4.575024 4.723029 41 H 4.471117 3.882941 2.718491 3.785194 3.665336 42 H 5.418766 6.151034 5.412202 6.114644 6.041178 43 H 4.457494 5.044655 4.676066 5.090824 5.453520 44 H 2.653066 1.086915 2.180419 2.667931 4.137287 45 H 3.279073 1.087603 2.157068 2.840150 4.205570 46 H 6.161892 4.167622 2.765957 2.155793 1.088097 47 H 6.755828 4.689156 3.499580 2.165697 1.088619 48 H 5.811348 4.236013 2.803072 2.164681 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.425410 0.000000 18 C 2.222774 1.367128 0.000000 19 C 7.717339 6.598691 5.686108 0.000000 20 C 3.586004 2.530526 1.466151 4.220047 0.000000 21 C 4.711680 3.019425 2.496237 3.709493 1.398137 22 C 5.962641 4.395018 3.763841 2.447143 2.416661 23 C 6.306149 5.195536 4.258303 1.427813 2.792236 24 C 5.521384 4.933844 3.752536 2.448201 2.416609 25 C 4.140994 3.756435 2.478202 3.711443 1.397559 26 C 3.835266 6.192553 5.728590 10.280594 6.745021 27 C 4.832324 7.195245 6.543432 10.566942 7.381754 28 C 6.074867 8.472252 7.887049 11.912207 8.757767 29 C 6.521071 8.908564 8.512575 12.927074 9.528911 30 C 5.824397 8.126204 7.909460 12.702177 9.051466 31 C 4.494980 6.773402 6.558165 11.442462 7.717279 32 H 7.039824 8.459048 7.685555 10.041063 7.979474 33 H 5.485204 7.208761 7.030509 11.452479 8.019824 34 H 2.503649 4.249300 3.238409 7.107532 3.831384 35 H 2.116673 4.255869 4.324773 9.777414 5.690272 36 H 3.480404 1.076056 2.205487 6.594697 2.930946 37 H 4.819554 2.726490 2.720138 4.572629 2.154179 38 H 6.849999 5.056392 4.635802 2.664717 3.396907 39 H 6.159560 5.870823 4.619178 2.667142 3.396641 40 H 3.755862 4.023295 2.673797 4.583906 2.142620 41 H 4.855595 7.116030 6.287208 9.838418 6.944580 42 H 7.578585 9.968317 9.584856 13.950863 10.597862 43 H 6.467108 8.670226 8.595817 13.570309 9.808509 44 H 3.050649 4.666846 4.602586 9.546735 5.747197 45 H 2.621848 3.920338 3.444846 7.860535 4.307030 46 H 2.745749 4.790411 4.148547 8.479552 5.022502 47 H 2.700176 4.528984 4.396958 9.376827 5.560219 48 H 3.427234 5.715115 5.378401 10.156580 6.479545 21 22 23 24 25 21 C 0.000000 22 C 1.381194 0.000000 23 C 2.404696 1.398172 0.000000 24 C 2.780673 2.419161 1.396987 0.000000 25 C 2.407824 2.781466 2.405197 1.382456 0.000000 26 C 8.010438 9.054309 9.017917 7.917488 6.705578 27 C 8.711333 9.629382 9.397467 8.181064 7.086254 28 C 10.088215 11.011386 10.762531 9.527844 8.452550 29 C 10.816226 11.836502 11.716787 10.542355 9.389634 30 C 10.267544 11.381436 11.422413 10.346401 9.112532 31 C 8.909742 10.042604 10.138068 9.111325 7.850438 32 H 8.859758 9.422981 9.178478 8.326506 7.691858 33 H 8.965823 10.018723 10.224585 9.407376 8.281635 34 H 5.161853 6.039018 5.864705 4.735536 3.559327 35 H 6.795792 8.059337 8.379486 7.516667 6.144859 36 H 2.916150 4.237659 5.263256 5.278200 4.283538 37 H 1.081002 2.127648 3.379902 3.861484 3.391662 38 H 2.141451 1.080256 2.149756 3.396617 3.861688 39 H 3.860971 3.396955 2.148863 1.080315 2.142152 40 H 3.384470 3.861224 3.385783 2.138434 1.079798 41 H 8.297452 9.103382 8.738240 7.465190 6.468029 42 H 11.891425 12.903192 12.758014 11.564116 10.430528 43 H 10.972630 12.136849 12.263518 11.238043 9.974273 44 H 6.687983 7.863543 8.214868 7.471961 6.225761 45 H 5.276128 6.330536 6.569930 5.821128 4.657008 46 H 6.378093 7.351716 7.219055 6.058809 4.838049 47 H 6.761589 7.902704 8.040233 7.066818 5.765410 48 H 7.788487 8.875647 8.857919 7.737291 6.466781 26 27 28 29 30 26 C 0.000000 27 C 1.390842 0.000000 28 C 2.398655 1.382612 0.000000 29 C 2.816027 2.424465 1.382412 0.000000 30 C 2.437074 2.783414 2.377692 1.387731 0.000000 31 C 1.389658 2.373258 2.711950 2.385199 1.380110 32 H 5.183490 5.182820 5.782349 6.348284 6.342694 33 H 3.340241 4.224863 4.646640 4.370502 3.508224 34 H 3.183017 3.590408 4.972397 5.854282 5.615973 35 H 2.705437 3.936473 4.874056 4.942963 4.030480 36 H 7.235959 8.264001 9.534043 9.935009 9.104285 37 H 8.304152 9.142868 10.501384 11.113235 10.441426 38 H 10.027462 10.649611 12.032212 12.824556 12.320932 39 H 8.147585 8.229608 9.529087 10.638423 10.582159 40 H 5.892500 6.152809 7.500160 8.492541 8.312005 41 H 2.140567 1.078112 2.142557 3.396468 3.861432 42 H 3.895370 3.394929 2.139103 1.079619 2.158967 43 H 3.399962 3.862728 3.372343 2.159775 1.079916 44 H 2.887012 4.182731 5.160535 5.220509 4.249730 45 H 3.444928 4.433606 5.670265 6.125475 5.452999 46 H 3.359195 3.616845 4.722809 5.487931 5.324366 47 H 3.998258 4.617606 5.529449 5.916085 5.449251 48 H 2.664537 3.043432 3.801000 4.218036 3.951755 31 32 33 34 35 31 C 0.000000 32 H 5.784921 0.000000 33 H 2.897889 4.150035 0.000000 34 H 4.418031 5.319485 5.200119 0.000000 35 H 2.795797 7.020206 4.412445 3.510863 0.000000 36 H 7.755262 9.303783 8.052670 5.284450 5.196721 37 H 9.066033 9.275565 9.017823 5.699266 6.814708 38 H 10.967947 10.217451 10.811810 7.063272 8.930246 39 H 9.418735 8.366748 9.793701 5.001711 8.048084 40 H 7.106887 7.203026 7.770230 2.753749 5.593366 41 H 3.357589 5.080154 4.917402 3.149792 4.415068 42 H 3.376613 7.039581 5.143388 6.903033 5.941012 43 H 2.128565 7.028472 3.755590 6.533559 4.520532 44 H 2.960269 5.149506 2.562769 3.526834 2.457738 45 H 4.132077 4.662043 3.720873 2.376762 3.251343 46 H 4.351170 7.430386 6.361103 2.581156 3.053565 47 H 4.501219 8.586115 6.690165 3.872755 2.513858 48 H 3.199968 7.619240 5.749626 3.675954 2.478453 36 37 38 39 40 36 H 0.000000 37 H 2.283555 0.000000 38 H 4.694996 2.453451 0.000000 39 H 6.291094 4.941749 4.287088 0.000000 40 H 4.752805 4.282704 4.941461 2.469768 0.000000 41 H 8.189366 8.841141 10.147739 7.409395 5.483268 42 H 10.990028 12.191739 13.895889 11.621835 9.514017 43 H 9.595148 11.060885 13.042049 11.528053 9.220033 44 H 5.530404 6.675695 8.659995 8.024436 5.823803 45 H 4.820565 5.442128 7.169046 6.361070 4.323310 46 H 5.807050 6.822095 8.376484 6.278611 3.953128 47 H 5.430830 6.960022 8.834573 7.472838 5.096746 48 H 6.718931 8.081147 9.867299 7.989599 5.618350 41 42 43 44 45 41 H 0.000000 42 H 4.275929 0.000000 43 H 4.940800 2.519933 0.000000 44 H 4.640670 6.229936 4.702391 0.000000 45 H 4.474392 7.182396 6.118840 1.768791 0.000000 46 H 3.382039 6.440509 6.187223 4.648652 4.319711 47 H 4.731611 6.820514 6.074857 4.775409 4.899777 48 H 3.324444 5.108108 4.707145 4.427838 4.770881 46 47 48 46 H 0.000000 47 H 1.770494 0.000000 48 H 1.767592 1.767883 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393427 0.0703517 0.0656439 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.7057050120 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.6658824586 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65150.chk" B after Tr= 0.000009 0.000004 -0.000006 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3074 812. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3101 1487. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54787844 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 -0.000000313 0.000000517 -0.000000582 2 9 0.000000972 0.000001064 0.000000255 3 9 0.000001008 0.000000759 0.000000455 4 8 0.000000091 0.000000027 0.000000081 5 7 0.000000785 -0.000000149 0.000000779 6 7 0.000000565 -0.000000422 0.000000816 7 7 0.000001398 -0.000000150 0.000001278 8 7 -0.000000481 0.000000001 -0.000000447 9 7 -0.000002117 -0.000002269 -0.000000536 10 6 0.000000975 -0.000000549 0.000001243 11 6 0.000001121 0.000000044 0.000001005 12 6 0.000000493 0.000000152 0.000000370 13 6 0.000000325 0.000000345 0.000000084 14 6 0.000000099 0.000000619 -0.000000291 15 6 -0.000000036 0.000000844 -0.000000564 16 6 -0.000000122 0.000000325 -0.000000353 17 6 -0.000000734 0.000000031 -0.000000623 18 6 -0.000000712 -0.000000197 -0.000000597 19 6 -0.000002000 -0.000001851 -0.000000652 20 6 -0.000001008 -0.000000688 -0.000000495 21 6 -0.000001227 -0.000000951 -0.000000496 22 6 -0.000001410 -0.000001409 -0.000000630 23 6 -0.000001549 -0.000001528 -0.000000472 24 6 -0.000001345 -0.000001268 -0.000000295 25 6 -0.000001040 -0.000000850 -0.000000489 26 6 0.000000674 0.000000621 0.000000250 27 6 0.000000691 0.000000566 0.000000277 28 6 0.000001003 0.000000834 0.000000414 29 6 0.000001301 0.000001178 0.000000463 30 6 0.000001296 0.000001260 0.000000397 31 6 0.000000994 0.000000983 0.000000302 32 1 0.000000980 -0.000000817 0.000001395 33 1 0.000001248 0.000000431 0.000000901 34 1 -0.000000136 -0.000000150 -0.000000035 35 1 0.000000306 0.000000906 -0.000000273 36 1 -0.000000865 -0.000000033 -0.000000754 37 1 -0.000001216 -0.000000805 -0.000000624 38 1 -0.000001713 -0.000001528 -0.000000665 39 1 -0.000001425 -0.000001360 -0.000000430 40 1 -0.000000906 -0.000000631 -0.000000430 41 1 0.000000462 0.000000294 0.000000233 42 1 0.000001537 0.000001386 0.000000560 43 1 0.000001522 0.000001520 0.000000458 44 1 0.000000603 0.000000374 0.000000337 45 1 0.000000228 -0.000000137 0.000000272 46 1 -0.000000255 0.000000577 -0.000000575 47 1 -0.000000231 0.000001022 -0.000000831 48 1 0.000000166 0.000001062 -0.000000486 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002269 RMS 0.000000860 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000212 RMS 0.000000044 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 48 DE= 2.23D-11 DEPred=-1.85D-12 R=-1.20D+01 Trust test=-1.20D+01 RLast= 4.00D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 0 1 1 -1 0 0 Eigenvalues --- 0.00148 0.00177 0.00314 0.00374 0.00697 Eigenvalues --- 0.00870 0.01126 0.01355 0.01696 0.01763 Eigenvalues --- 0.01835 0.01869 0.01934 0.02111 0.02124 Eigenvalues --- 0.02183 0.02192 0.02220 0.02230 0.02235 Eigenvalues --- 0.02247 0.02256 0.02267 0.02274 0.02282 Eigenvalues --- 0.02300 0.02310 0.02317 0.02334 0.02399 Eigenvalues --- 0.02501 0.02594 0.02657 0.03760 0.04552 Eigenvalues --- 0.04931 0.05015 0.05378 0.05476 0.05609 Eigenvalues --- 0.05707 0.05994 0.06451 0.06741 0.07324 Eigenvalues --- 0.07635 0.08153 0.08327 0.09525 0.12787 Eigenvalues --- 0.15546 0.15756 0.15882 0.15965 0.15990 Eigenvalues --- 0.15999 0.16000 0.16001 0.16006 0.16011 Eigenvalues --- 0.16033 0.16085 0.16295 0.16708 0.17094 Eigenvalues --- 0.19021 0.19657 0.20883 0.22051 0.22280 Eigenvalues --- 0.22713 0.22999 0.23232 0.23722 0.24044 Eigenvalues --- 0.24445 0.24626 0.24885 0.24999 0.25025 Eigenvalues --- 0.25349 0.25818 0.26041 0.26123 0.27261 Eigenvalues --- 0.29620 0.29796 0.30588 0.30968 0.32547 Eigenvalues --- 0.33730 0.34642 0.34734 0.34985 0.35053 Eigenvalues --- 0.35131 0.35249 0.35480 0.35853 0.35950 Eigenvalues --- 0.35992 0.36023 0.36033 0.36049 0.36197 Eigenvalues --- 0.36466 0.36508 0.36769 0.37274 0.38238 Eigenvalues --- 0.39244 0.41094 0.41447 0.42699 0.42919 Eigenvalues --- 0.43476 0.44249 0.46124 0.46474 0.47155 Eigenvalues --- 0.47230 0.47480 0.47905 0.48094 0.48433 Eigenvalues --- 0.48871 0.50181 0.50572 0.52693 0.53036 Eigenvalues --- 0.53104 0.54207 0.54679 0.56372 0.60654 Eigenvalues --- 0.65356 0.68793 1.28960 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-4.86464186D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.18330 0.81670 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001157 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27545 0.00000 0.00000 -0.00000 0.00000 3.27545 R2 3.23734 -0.00000 -0.00000 0.00000 -0.00000 3.23734 R3 2.56532 0.00000 -0.00000 -0.00000 -0.00000 2.56532 R4 2.53478 -0.00000 0.00000 0.00000 0.00000 2.53478 R5 2.65006 -0.00000 0.00000 -0.00000 0.00000 2.65006 R6 1.83392 0.00000 -0.00000 0.00000 0.00000 1.83392 R7 2.54775 -0.00000 -0.00000 0.00000 -0.00000 2.54775 R8 2.54093 0.00000 -0.00000 -0.00000 -0.00000 2.54093 R9 2.72097 -0.00000 -0.00000 0.00000 0.00000 2.72097 R10 2.49165 -0.00000 -0.00000 -0.00000 -0.00000 2.49165 R11 2.56303 -0.00000 -0.00000 0.00000 0.00000 2.56303 R12 2.48691 0.00000 0.00000 -0.00000 0.00000 2.48691 R13 2.45779 -0.00000 -0.00000 0.00000 -0.00000 2.45779 R14 2.60049 0.00000 0.00000 0.00000 0.00000 2.60049 R15 2.18994 -0.00000 -0.00000 0.00000 0.00000 2.18994 R16 2.03545 -0.00000 -0.00000 0.00000 -0.00000 2.03545 R17 2.03596 0.00000 0.00000 -0.00000 0.00000 2.03596 R18 2.92436 -0.00000 -0.00000 0.00000 -0.00000 2.92436 R19 2.05397 0.00000 0.00000 -0.00000 0.00000 2.05397 R20 2.05527 -0.00000 -0.00000 0.00000 -0.00000 2.05527 R21 2.95011 -0.00000 -0.00000 0.00000 -0.00000 2.95011 R22 2.86655 -0.00000 -0.00000 -0.00000 -0.00000 2.86655 R23 2.88940 -0.00000 0.00000 -0.00000 0.00000 2.88940 R24 2.83308 0.00000 0.00000 -0.00000 0.00000 2.83308 R25 2.06002 0.00000 0.00000 -0.00000 0.00000 2.06002 R26 2.05621 -0.00000 0.00000 -0.00000 0.00000 2.05621 R27 2.05719 0.00000 0.00000 0.00000 0.00000 2.05719 R28 2.05700 -0.00000 -0.00000 -0.00000 -0.00000 2.05700 R29 2.58350 0.00000 0.00000 -0.00000 0.00000 2.58350 R30 2.03345 0.00000 -0.00000 0.00000 -0.00000 2.03345 R31 2.77062 0.00000 0.00000 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2.04018 R50 2.60803 0.00000 0.00000 0.00000 0.00000 2.60803 R51 2.04075 0.00000 -0.00000 -0.00000 -0.00000 2.04075 A1 1.56128 -0.00000 -0.00000 -0.00000 -0.00000 1.56128 A2 1.86094 0.00000 -0.00000 -0.00000 -0.00000 1.86094 A3 1.91584 -0.00000 -0.00000 0.00000 -0.00000 1.91584 A4 2.12337 -0.00000 -0.00000 -0.00000 -0.00000 2.12337 A5 2.24138 0.00000 0.00000 0.00000 0.00000 2.24138 A6 1.78269 0.00000 0.00000 -0.00000 0.00000 1.78269 A7 1.78443 -0.00000 -0.00000 0.00000 0.00000 1.78443 A8 1.95915 -0.00000 0.00000 0.00000 0.00000 1.95915 A9 2.01394 -0.00000 -0.00000 -0.00000 -0.00000 2.01394 A10 2.12032 0.00000 0.00000 0.00000 0.00000 2.12032 A11 2.14890 -0.00000 -0.00000 -0.00000 -0.00000 2.14890 A12 1.92785 -0.00000 -0.00000 -0.00000 -0.00000 1.92785 A13 2.13772 0.00000 -0.00000 -0.00000 -0.00000 2.13772 A14 2.21756 0.00000 0.00000 0.00000 0.00000 2.21756 A15 1.97336 -0.00000 -0.00000 0.00000 -0.00000 1.97336 A16 1.88252 0.00000 0.00000 -0.00000 0.00000 1.88252 A17 1.88178 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000073 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.217312D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901145 8.086290 6.690735 2 9 0 -1.728372 11.014377 3.034127 3 9 0 2.309240 9.219950 -0.088453 4 8 0 1.183027 8.321562 4.465792 5 7 0 1.082097 11.276538 4.991513 6 7 0 2.353295 11.065674 5.388070 7 7 0 2.189099 12.999846 4.228911 8 7 0 -0.473189 7.322534 6.508627 9 7 0 3.562752 4.012983 12.045125 10 6 0 2.973038 12.125799 4.907899 11 6 0 1.006455 12.426900 4.299483 12 6 0 0.044184 10.308588 5.234527 13 6 0 0.064051 9.132851 4.228537 14 6 0 -1.251565 8.307414 4.386442 15 6 0 -1.243527 7.077576 3.477986 16 6 0 -1.419506 7.883120 5.814509 17 6 0 -2.169785 7.365905 8.062215 18 6 0 -0.873567 7.026031 7.791394 19 6 0 2.812857 4.525965 11.325765 20 6 0 0.072007 6.389151 8.713280 21 6 0 -0.186718 6.321772 10.085617 22 6 0 0.705733 5.710504 10.944441 23 6 0 1.886737 5.156818 10.440906 24 6 0 2.159046 5.224982 9.072413 25 6 0 1.257269 5.835911 8.221091 26 6 0 0.181202 9.636756 2.802573 27 6 0 1.215634 9.197576 1.983112 28 6 0 1.303587 9.659263 0.682834 29 6 0 0.394443 10.553038 0.148338 30 6 0 -0.638784 11.002662 0.958324 31 6 0 -0.723226 10.538854 2.255419 32 1 0 4.028611 12.277131 5.059661 33 1 0 0.081369 12.794392 3.887268 34 1 0 1.035051 7.887700 5.321172 35 1 0 -2.084293 8.956768 4.115790 36 1 0 -2.728241 7.215786 8.969677 37 1 0 -1.085700 6.764886 10.490645 38 1 0 0.501068 5.664457 12.004132 39 1 0 3.072579 4.797628 8.685237 40 1 0 1.460705 5.884153 7.161728 41 1 0 1.945494 8.504572 2.369604 42 1 0 0.500684 10.889588 -0.871968 43 1 0 -1.373829 11.707986 0.599932 44 1 0 -0.910525 10.826670 5.195703 45 1 0 0.187954 9.910934 6.236566 46 1 0 -0.383973 6.452758 3.711920 47 1 0 -2.151506 6.493590 3.618074 48 1 0 -1.181176 7.376824 2.433267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829065 0.000000 3 F 8.625004 5.410432 0.000000 4 O 4.656843 4.216297 4.776673 0.000000 5 N 5.378778 3.434941 5.616181 3.003073 0.000000 6 N 6.179224 4.712079 5.779355 3.122543 1.348209 7 N 7.490941 4.551502 5.739484 4.791099 2.185591 8 N 2.551755 5.222771 7.406995 2.813235 4.511618 9 N 9.329699 12.578298 13.263013 9.037325 10.424314 10 C 7.348616 5.181653 5.817913 4.227507 2.074583 11 C 6.310968 3.328006 5.588896 4.112497 1.344604 12 C 3.966625 2.912362 5.886402 2.415820 1.439876 13 C 3.993757 2.859988 4.866710 1.402351 2.492778 14 C 2.842495 3.063290 5.791091 2.435926 3.824628 15 C 3.753260 3.991301 5.470961 2.900247 5.032948 16 C 1.733293 4.198892 7.108841 2.963857 4.295419 17 C 1.713126 6.227990 9.483276 5.008881 5.941127 18 C 2.539030 6.266513 8.776989 4.119176 5.452592 19 C 8.173692 11.466190 12.351984 8.007630 9.417458 20 C 3.976255 7.542337 9.512578 4.796846 6.225623 21 C 4.691147 8.609341 10.869266 6.120278 7.218690 22 C 6.062008 9.830005 11.688122 7.001309 8.158415 23 C 6.750511 10.111398 11.294023 6.798000 8.233729 24 C 6.282118 9.224424 9.995188 5.635812 7.378000 25 C 4.969769 7.914237 9.033653 4.504026 6.329398 26 C 5.198328 2.365994 3.613904 2.345141 2.879575 27 C 6.351735 3.615600 2.342618 2.632900 3.659288 28 C 7.499926 4.069113 1.341349 4.014318 4.607532 29 C 7.729729 3.612056 2.345132 4.923592 4.944963 30 C 6.817920 2.344418 3.600646 4.775942 4.393524 31 C 5.516378 1.357507 4.053282 3.665506 3.359996 32 H 8.261058 6.232190 6.229419 4.908824 3.112520 33 H 6.238673 2.677959 5.791925 4.642688 2.127133 34 H 4.172383 4.758486 5.715111 0.970468 3.405159 35 H 2.838189 2.351687 6.086712 3.346844 4.021722 36 H 2.445660 7.117569 10.556638 6.066774 6.843549 37 H 4.413759 8.606443 11.378500 6.623384 7.436047 38 H 6.758144 10.679561 12.733484 8.021960 9.000548 39 H 7.104838 9.676370 9.854808 5.813109 7.718930 40 H 4.908868 7.316181 8.025751 3.645016 5.825032 41 H 6.506692 4.498666 2.585754 2.238046 3.911988 42 H 8.753593 4.499093 2.583111 5.962552 5.904928 43 H 7.248948 2.555797 4.497688 5.740231 5.050119 44 H 3.702347 2.318733 6.393023 3.345339 2.052953 45 H 3.616369 3.891723 6.706950 2.579130 2.052930 46 H 4.228229 4.803662 5.417895 2.552693 5.201496 47 H 3.541172 4.577942 6.408560 3.896052 5.934569 48 H 4.646253 3.727230 4.683930 3.257782 5.184090 6 7 8 9 10 6 N 0.000000 7 N 2.260892 0.000000 8 N 4.822423 6.672088 0.000000 9 N 9.773414 11.989322 7.608860 0.000000 10 C 1.318526 1.356297 6.124555 10.821532 0.000000 11 C 2.202711 1.316014 5.755365 11.718516 2.080451 12 C 2.434902 3.585358 3.287480 9.919638 3.462243 13 C 3.212625 4.412423 2.960521 9.977625 4.228649 14 C 4.648255 5.820816 2.465670 10.013751 5.718325 15 C 5.700042 6.886225 3.136593 10.290186 6.731168 16 C 4.954244 6.458873 1.300605 8.866873 6.173873 17 C 6.426320 8.089214 2.300859 7.743877 7.684720 18 C 5.701519 7.599847 1.376120 6.844969 7.008462 19 C 8.845067 11.070731 6.467126 1.158867 9.948475 20 C 6.175044 8.263954 2.455389 5.378910 7.470344 21 C 7.143054 9.194683 3.725378 4.819616 8.395210 22 C 7.890853 10.021638 4.864662 3.500805 9.095962 23 C 7.788671 10.009665 5.071725 2.586678 8.964425 24 C 6.908386 9.160181 4.231003 3.503762 8.101052 25 C 6.047950 8.253955 2.852554 4.823023 7.313262 26 C 3.666687 4.168509 4.417996 11.335187 4.292095 27 C 4.046950 4.522002 5.181524 11.559977 4.496369 28 C 5.021865 4.951595 6.523581 12.887434 5.169336 29 C 5.617356 5.085148 7.186253 13.940733 5.637033 30 C 5.345948 4.762605 6.661579 13.763200 5.468622 31 C 4.422220 4.293342 5.338259 12.521779 4.818341 32 H 2.093362 2.143891 6.849361 10.830968 1.077111 33 H 3.225294 2.145101 6.092643 12.481339 3.138543 34 H 3.441186 5.353401 2.001063 8.161755 4.678469 35 H 5.075270 5.883975 3.315425 10.918080 6.020530 36 H 7.312425 8.950444 3.339673 7.700189 8.550488 37 H 7.507312 9.423818 4.067260 5.621164 8.739553 38 H 8.739345 10.821804 5.822282 3.478930 9.910404 39 H 7.118783 9.376340 4.866750 3.484937 8.245015 40 H 5.548941 7.730787 2.497084 5.636261 6.806251 41 H 3.979533 4.870714 4.937485 10.789143 4.540052 42 H 6.530793 5.772599 8.255028 14.950426 6.406840 43 H 6.101663 5.247175 7.413233 14.648390 6.134199 44 H 3.278208 3.907051 3.767493 10.646648 4.105195 45 H 2.596550 4.192450 2.685320 8.939488 3.798378 46 H 5.619707 7.053534 2.930195 9.537895 6.699498 47 H 6.658084 7.845084 3.443718 10.479568 7.723107 48 H 5.901777 6.797167 4.136756 11.234237 6.777467 11 12 13 14 15 11 C 0.000000 12 C 2.507492 0.000000 13 C 3.426940 1.547503 0.000000 14 C 4.698551 2.530397 1.561129 0.000000 15 C 5.861104 3.896547 2.548969 1.529006 0.000000 16 C 5.369035 2.891655 2.505609 1.499202 2.477743 17 C 7.061184 4.642937 4.775898 3.903956 4.685749 18 C 6.700546 4.260870 4.244027 3.657667 4.329552 19 C 10.726440 8.843498 8.896627 8.886681 9.195249 20 C 7.537189 5.240657 5.257458 4.914581 5.441770 21 C 8.495622 6.283398 6.501571 6.128399 6.734157 22 C 9.452824 7.360920 7.564891 7.319994 7.836865 23 C 9.557513 7.552623 7.597667 7.512106 7.872110 24 C 8.716476 6.711562 6.566854 6.564448 6.804941 25 C 7.673530 5.513255 5.313574 5.206449 5.503886 26 C 3.272107 2.526763 1.516911 2.515673 3.005900 27 C 3.979681 3.630198 2.524335 3.557450 3.574426 28 C 4.563798 4.767140 3.792832 4.698192 4.578840 29 C 4.595424 5.104092 4.332911 5.070867 5.084126 30 C 3.987306 4.385669 3.832032 4.403618 4.703266 31 C 3.276387 3.084967 2.547517 3.130451 3.707537 32 H 3.119893 4.447628 5.127865 6.640191 7.571823 33 H 1.077384 2.827669 3.677451 4.707320 5.882589 34 H 4.652849 2.617255 1.920181 2.505692 3.040651 35 H 4.650622 2.758515 2.158494 1.090113 2.155236 36 H 7.931859 5.585975 5.826700 4.937436 5.690532 37 H 8.646734 6.439040 6.792877 6.298270 7.021401 38 H 10.263901 8.222180 8.525292 8.251433 8.816784 39 H 9.039330 7.172813 6.907067 7.035372 7.137395 40 H 7.155860 5.029539 4.594376 4.575021 4.723038 41 H 4.471116 3.882941 2.718491 3.785193 3.665335 42 H 5.418767 6.151035 5.412202 6.114644 6.041176 43 H 4.457496 5.044655 4.676066 5.090824 5.453519 44 H 2.653066 1.086915 2.180419 2.667932 4.137288 45 H 3.279073 1.087603 2.157068 2.840149 4.205570 46 H 6.161890 4.167622 2.765957 2.155793 1.088097 47 H 6.755828 4.689157 3.499580 2.165697 1.088619 48 H 5.811348 4.236013 2.803073 2.164681 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.425409 0.000000 18 C 2.222775 1.367128 0.000000 19 C 7.717340 6.598692 5.686108 0.000000 20 C 3.586004 2.530526 1.466151 4.220048 0.000000 21 C 4.711681 3.019424 2.496237 3.709493 1.398137 22 C 5.962642 4.395018 3.763841 2.447143 2.416661 23 C 6.306149 5.195537 4.258303 1.427813 2.792236 24 C 5.521383 4.933845 3.752536 2.448201 2.416609 25 C 4.140993 3.756437 2.478202 3.711443 1.397559 26 C 3.835266 6.192555 5.728591 10.280593 6.745022 27 C 4.832324 7.195246 6.543432 10.566940 7.381754 28 C 6.074867 8.472253 7.887049 11.912205 8.757767 29 C 6.521071 8.908565 8.512575 12.927073 9.528911 30 C 5.824397 8.126207 7.909461 12.702176 9.051467 31 C 4.494981 6.773405 6.558166 11.442460 7.717279 32 H 7.039823 8.459053 7.685555 10.041050 7.979471 33 H 5.485206 7.208769 7.030512 11.452474 8.019825 34 H 2.503648 4.249301 3.238409 7.107531 3.831384 35 H 2.116673 4.255869 4.324773 9.777414 5.690272 36 H 3.480403 1.076056 2.205487 6.594699 2.930947 37 H 4.819556 2.726488 2.720138 4.572629 2.154179 38 H 6.850000 5.056391 4.635802 2.664717 3.396908 39 H 6.159559 5.870825 4.619178 2.667142 3.396641 40 H 3.755860 4.023297 2.673797 4.583905 2.142620 41 H 4.855594 7.116031 6.287208 9.838417 6.944579 42 H 7.578585 9.968318 9.584857 13.950861 10.597862 43 H 6.467109 8.670229 8.595818 13.570308 9.808509 44 H 3.050651 4.666853 4.602590 9.546733 5.747198 45 H 2.621849 3.920344 3.444848 7.860531 4.307030 46 H 2.745750 4.790409 4.148548 8.479557 5.022505 47 H 2.700175 4.528979 4.396956 9.376830 5.560219 48 H 3.427234 5.715113 5.378401 10.156584 6.479546 21 22 23 24 25 21 C 0.000000 22 C 1.381194 0.000000 23 C 2.404696 1.398172 0.000000 24 C 2.780672 2.419161 1.396987 0.000000 25 C 2.407824 2.781466 2.405197 1.382456 0.000000 26 C 8.010444 9.054314 9.017916 7.917481 6.705571 27 C 8.711338 9.629386 9.397466 8.181058 7.086247 28 C 10.088220 11.011390 10.762529 9.527838 8.452543 29 C 10.816232 11.836506 11.716786 10.542349 9.389627 30 C 10.267550 11.381441 11.422412 10.346394 9.112526 31 C 8.909749 10.042608 10.138067 9.111319 7.850431 32 H 8.859771 9.422990 9.178468 8.326479 7.691833 33 H 8.965836 10.018732 10.224581 9.407361 8.281620 34 H 5.161859 6.039022 5.864704 4.735529 3.559319 35 H 6.795794 8.059339 8.379485 7.516665 6.144857 36 H 2.916148 4.237658 5.263258 5.278203 4.283541 37 H 1.081002 2.127648 3.379902 3.861484 3.391662 38 H 2.141451 1.080256 2.149756 3.396617 3.861688 39 H 3.860971 3.396955 2.148863 1.080315 2.142152 40 H 3.384470 3.861224 3.385782 2.138434 1.079798 41 H 8.297457 9.103386 8.738239 7.465183 6.468022 42 H 11.891431 12.903196 12.758013 11.564110 10.430522 43 H 10.972636 12.136854 12.263517 11.238037 9.974267 44 H 6.687994 7.863550 8.214867 7.471951 6.225751 45 H 5.276140 6.330544 6.569928 5.821114 4.656993 46 H 6.378093 7.351718 7.219060 6.058817 4.838057 47 H 6.761584 7.902701 8.040236 7.066827 5.765419 48 H 7.788487 8.875648 8.857922 7.737297 6.466787 26 27 28 29 30 26 C 0.000000 27 C 1.390842 0.000000 28 C 2.398655 1.382612 0.000000 29 C 2.816027 2.424465 1.382412 0.000000 30 C 2.437074 2.783414 2.377692 1.387731 0.000000 31 C 1.389658 2.373258 2.711950 2.385199 1.380110 32 H 5.183491 5.182822 5.782353 6.348288 6.342698 33 H 3.340239 4.224861 4.646638 4.370501 3.508223 34 H 3.183017 3.590407 4.972397 5.854282 5.615973 35 H 2.705437 3.936473 4.874056 4.942964 4.030481 36 H 7.235961 8.264002 9.534044 9.935010 9.104287 37 H 8.304163 9.142878 10.501394 11.113246 10.441438 38 H 10.027470 10.649618 12.032219 12.824564 12.320940 39 H 8.147573 8.229596 9.529075 10.638411 10.582147 40 H 5.892486 6.152796 7.500148 8.492529 8.311992 41 H 2.140567 1.078112 2.142557 3.396468 3.861432 42 H 3.895370 3.394929 2.139103 1.079619 2.158967 43 H 3.399962 3.862728 3.372343 2.159775 1.079916 44 H 2.887012 4.182731 5.160535 5.220509 4.249729 45 H 3.444928 4.433607 5.670266 6.125476 5.453000 46 H 3.359193 3.616841 4.722806 5.487927 5.324363 47 H 3.998258 4.617605 5.529448 5.916084 5.449251 48 H 2.664537 3.043432 3.800999 4.218035 3.951753 31 32 33 34 35 31 C 0.000000 32 H 5.784923 0.000000 33 H 2.897888 4.150035 0.000000 34 H 4.418031 5.319482 5.200117 0.000000 35 H 2.795797 7.020207 4.412446 3.510863 0.000000 36 H 7.755265 9.303789 8.052679 5.284452 5.196720 37 H 9.066045 9.275592 9.017848 5.699276 6.814712 38 H 10.967955 10.217470 10.811827 7.063278 8.930248 39 H 9.418724 8.366705 9.793676 5.001699 8.048081 40 H 7.106875 7.202985 7.770204 2.753730 5.593363 41 H 3.357589 5.080156 4.917400 3.149792 4.415068 42 H 3.376613 7.039585 5.143386 6.903033 5.941013 43 H 2.128565 7.028476 3.755590 6.533559 4.520533 44 H 2.960269 5.149506 2.562769 3.526833 2.457738 45 H 4.132077 4.662043 3.720873 2.376761 3.251342 46 H 4.351168 7.430385 6.361101 2.581158 3.053565 47 H 4.501219 8.586115 6.690165 3.872756 2.513858 48 H 3.199966 7.619241 5.749625 3.675956 2.478452 36 37 38 39 40 36 H 0.000000 37 H 2.283549 0.000000 38 H 4.694994 2.453450 0.000000 39 H 6.291098 4.941749 4.287088 0.000000 40 H 4.752809 4.282704 4.941461 2.469768 0.000000 41 H 8.189367 8.841151 10.147745 7.409384 5.483254 42 H 10.990030 12.191749 13.895896 11.621823 9.514005 43 H 9.595151 11.060897 13.042057 11.528041 9.220021 44 H 5.530412 6.675716 8.660008 8.024419 5.823784 45 H 4.820572 5.442150 7.169060 6.361049 4.323284 46 H 5.807048 6.822093 8.376484 6.278621 3.953141 47 H 5.430824 6.960013 8.834567 7.472851 5.096761 48 H 6.718928 8.081146 9.867299 7.989606 5.618358 41 42 43 44 45 41 H 0.000000 42 H 4.275929 0.000000 43 H 4.940800 2.519933 0.000000 44 H 4.640669 6.229936 4.702391 0.000000 45 H 4.474393 7.182396 6.118840 1.768791 0.000000 46 H 3.382036 6.440505 6.187221 4.648653 4.319712 47 H 4.731610 6.820513 6.074857 4.775409 4.899777 48 H 3.324445 5.108106 4.707143 4.427837 4.770882 46 47 48 46 H 0.000000 47 H 1.770494 0.000000 48 H 1.767592 1.767883 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393426 0.0703518 0.0656439 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.7056574213 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.6658348693 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65150.chk" B after Tr= -0.000008 -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= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 2.71D-15 for 1367 31. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2322 102. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54787844 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 -0.000000261 0.000000507 -0.000000571 2 9 0.000000984 0.000001053 0.000000248 3 9 0.000001013 0.000000761 0.000000453 4 8 0.000000108 0.000000015 0.000000075 5 7 0.000000702 -0.000000113 0.000000745 6 7 0.000000644 -0.000000474 0.000000873 7 7 0.000001345 -0.000000210 0.000001317 8 7 -0.000000425 -0.000000030 -0.000000449 9 7 -0.000002109 -0.000002280 -0.000000530 10 6 0.000000963 -0.000000472 0.000001175 11 6 0.000001175 0.000000097 0.000000985 12 6 0.000000486 0.000000128 0.000000356 13 6 0.000000322 0.000000343 0.000000094 14 6 0.000000109 0.000000632 -0.000000285 15 6 -0.000000061 0.000000842 -0.000000561 16 6 -0.000000238 0.000000364 -0.000000414 17 6 -0.000000725 0.000000048 -0.000000643 18 6 -0.000000753 -0.000000225 -0.000000486 19 6 -0.000001896 -0.000001918 -0.000000549 20 6 -0.000001003 -0.000000679 -0.000000500 21 6 -0.000001254 -0.000000910 -0.000000562 22 6 -0.000001518 -0.000001330 -0.000000585 23 6 -0.000001555 -0.000001526 -0.000000494 24 6 -0.000001354 -0.000001270 -0.000000448 25 6 -0.000001076 -0.000000848 -0.000000483 26 6 0.000000670 0.000000643 0.000000229 27 6 0.000000691 0.000000563 0.000000288 28 6 0.000001002 0.000000839 0.000000396 29 6 0.000001298 0.000001185 0.000000467 30 6 0.000001291 0.000001252 0.000000419 31 6 0.000000983 0.000000988 0.000000291 32 1 0.000000969 -0.000000830 0.000001403 33 1 0.000001272 0.000000422 0.000000916 34 1 -0.000000136 -0.000000146 -0.000000031 35 1 0.000000315 0.000000898 -0.000000266 36 1 -0.000000844 -0.000000033 -0.000000765 37 1 -0.000001190 -0.000000785 -0.000000615 38 1 -0.000001698 -0.000001515 -0.000000619 39 1 -0.000001405 -0.000001402 -0.000000433 40 1 -0.000000909 -0.000000659 -0.000000433 41 1 0.000000467 0.000000294 0.000000241 42 1 0.000001541 0.000001385 0.000000558 43 1 0.000001522 0.000001516 0.000000459 44 1 0.000000608 0.000000369 0.000000331 45 1 0.000000226 -0.000000142 0.000000296 46 1 -0.000000246 0.000000569 -0.000000575 47 1 -0.000000222 0.000001029 -0.000000833 48 1 0.000000173 0.000001056 -0.000000488 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002280 RMS 0.000000859 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 0.000000009 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 49 DE= -3.00D-11 DEPred=-1.22D-11 R= 2.47D+00 Trust test= 2.47D+00 RLast= 3.26D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 0 1 1 -1 0 0 Eigenvalues --- 0.00164 0.00202 0.00304 0.00368 0.00693 Eigenvalues --- 0.00866 0.01127 0.01356 0.01696 0.01757 Eigenvalues --- 0.01832 0.01868 0.01934 0.02111 0.02124 Eigenvalues --- 0.02183 0.02192 0.02220 0.02230 0.02235 Eigenvalues --- 0.02246 0.02256 0.02267 0.02274 0.02282 Eigenvalues --- 0.02300 0.02310 0.02317 0.02333 0.02399 Eigenvalues --- 0.02501 0.02595 0.02656 0.03754 0.04553 Eigenvalues --- 0.04862 0.05006 0.05374 0.05465 0.05609 Eigenvalues --- 0.05707 0.06000 0.06430 0.06732 0.07234 Eigenvalues --- 0.07556 0.08144 0.08280 0.09521 0.12785 Eigenvalues --- 0.15509 0.15735 0.15882 0.15956 0.15987 Eigenvalues --- 0.15999 0.16000 0.16001 0.16006 0.16009 Eigenvalues --- 0.16032 0.16080 0.16287 0.16692 0.17084 Eigenvalues --- 0.19014 0.19659 0.20878 0.22051 0.22249 Eigenvalues --- 0.22737 0.22997 0.23177 0.23723 0.24028 Eigenvalues --- 0.24445 0.24626 0.24880 0.25000 0.25022 Eigenvalues --- 0.25357 0.25778 0.26003 0.26106 0.27253 Eigenvalues --- 0.29592 0.29769 0.30577 0.30946 0.32543 Eigenvalues --- 0.33732 0.34621 0.34729 0.34987 0.35052 Eigenvalues --- 0.35132 0.35257 0.35479 0.35852 0.35950 Eigenvalues --- 0.35991 0.36023 0.36032 0.36048 0.36196 Eigenvalues --- 0.36467 0.36507 0.36770 0.37275 0.38203 Eigenvalues --- 0.39227 0.41124 0.41441 0.42698 0.42916 Eigenvalues --- 0.43440 0.44220 0.46124 0.46428 0.47150 Eigenvalues --- 0.47222 0.47479 0.47899 0.48091 0.48432 Eigenvalues --- 0.48866 0.50117 0.50585 0.52667 0.53017 Eigenvalues --- 0.53110 0.54202 0.54675 0.56341 0.60629 Eigenvalues --- 0.65226 0.68719 1.28937 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-4.88955880D-14. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.63924463D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000286 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27545 -0.00000 0.00000 -0.00000 -0.00000 3.27545 R2 3.23734 -0.00000 0.00000 -0.00000 -0.00000 3.23734 R3 2.56532 -0.00000 0.00000 -0.00000 -0.00000 2.56532 R4 2.53478 0.00000 0.00000 0.00000 0.00000 2.53478 R5 2.65006 0.00000 0.00000 0.00000 0.00000 2.65006 R6 1.83392 0.00000 0.00000 0.00000 0.00000 1.83392 R7 2.54775 0.00000 0.00000 0.00000 0.00000 2.54775 R8 2.54093 0.00000 0.00000 0.00000 0.00000 2.54093 R9 2.72097 -0.00000 0.00000 -0.00000 -0.00000 2.72097 R10 2.49165 0.00000 0.00000 0.00000 0.00000 2.49165 R11 2.56303 -0.00000 0.00000 -0.00000 -0.00000 2.56303 R12 2.48691 0.00000 0.00000 0.00000 0.00000 2.48691 R13 2.45779 0.00000 0.00000 -0.00000 -0.00000 2.45779 R14 2.60049 0.00000 0.00000 0.00000 0.00000 2.60049 R15 2.18994 -0.00000 0.00000 0.00000 0.00000 2.18994 R16 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R17 2.03596 0.00000 0.00000 0.00000 0.00000 2.03596 R18 2.92436 0.00000 0.00000 0.00000 0.00000 2.92436 R19 2.05397 0.00000 0.00000 -0.00000 -0.00000 2.05397 R20 2.05527 0.00000 0.00000 0.00000 0.00000 2.05527 R21 2.95011 -0.00000 0.00000 -0.00000 -0.00000 2.95011 R22 2.86655 -0.00000 0.00000 0.00000 0.00000 2.86655 R23 2.88940 -0.00000 0.00000 0.00000 0.00000 2.88940 R24 2.83308 -0.00000 0.00000 0.00000 0.00000 2.83308 R25 2.06002 -0.00000 0.00000 -0.00000 -0.00000 2.06002 R26 2.05621 0.00000 0.00000 0.00000 0.00000 2.05621 R27 2.05719 -0.00000 0.00000 -0.00000 -0.00000 2.05719 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58350 0.00000 0.00000 0.00000 0.00000 2.58350 R30 2.03345 -0.00000 0.00000 -0.00000 -0.00000 2.03345 R31 2.77062 0.00000 0.00000 0.00000 0.00000 2.77062 R32 2.69818 -0.00000 0.00000 -0.00000 -0.00000 2.69818 R33 2.64210 0.00000 0.00000 0.00000 0.00000 2.64210 R34 2.64100 0.00000 0.00000 0.00000 0.00000 2.64100 R35 2.61008 0.00000 0.00000 -0.00000 -0.00000 2.61008 R36 2.04280 -0.00000 0.00000 -0.00000 -0.00000 2.04280 R37 2.64216 0.00000 0.00000 0.00000 0.00000 2.64216 R38 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R39 2.63992 0.00000 0.00000 -0.00000 -0.00000 2.63992 R40 2.61246 0.00000 0.00000 0.00000 0.00000 2.61246 R41 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R42 2.04052 0.00000 0.00000 0.00000 0.00000 2.04052 R43 2.62831 0.00000 0.00000 0.00000 0.00000 2.62831 R44 2.62607 -0.00000 0.00000 -0.00000 -0.00000 2.62607 R45 2.61276 0.00000 0.00000 0.00000 0.00000 2.61276 R46 2.03734 0.00000 0.00000 0.00000 0.00000 2.03734 R47 2.61238 0.00000 0.00000 0.00000 0.00000 2.61238 R48 2.62243 -0.00000 0.00000 -0.00000 -0.00000 2.62243 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60803 -0.00000 0.00000 -0.00000 -0.00000 2.60803 R51 2.04075 -0.00000 0.00000 -0.00000 -0.00000 2.04075 A1 1.56128 0.00000 0.00000 0.00000 0.00000 1.56128 A2 1.86094 0.00000 0.00000 -0.00000 -0.00000 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D102 -0.01415 -0.00000 0.00000 -0.00000 -0.00000 -0.01415 D103 -0.00351 -0.00000 0.00000 0.00000 0.00000 -0.00351 D104 3.13152 -0.00000 0.00000 0.00000 0.00000 3.13152 D105 0.03077 -0.00000 0.00000 0.00000 0.00000 0.03077 D106 -3.13430 0.00000 0.00000 0.00000 0.00000 -3.13430 D107 -3.11498 -0.00000 0.00000 -0.00000 -0.00000 -3.11498 D108 0.00313 0.00000 0.00000 -0.00000 -0.00000 0.00313 D109 -3.14026 0.00000 0.00000 -0.00000 -0.00000 -3.14026 D110 -0.00066 0.00000 0.00000 -0.00000 -0.00000 -0.00066 D111 0.00795 0.00000 0.00000 -0.00000 -0.00000 0.00795 D112 -3.13564 0.00000 0.00000 -0.00000 -0.00000 -3.13564 D113 -3.13826 0.00000 0.00000 0.00000 0.00000 -3.13826 D114 -0.00363 0.00000 0.00000 0.00000 0.00000 -0.00363 D115 0.00534 0.00000 0.00000 0.00000 0.00000 0.00534 D116 3.13996 0.00000 0.00000 0.00000 0.00000 3.13996 D117 -0.00564 -0.00000 0.00000 0.00000 0.00000 -0.00564 D118 3.13151 0.00000 0.00000 0.00000 0.00000 3.13151 D119 -3.14016 -0.00000 0.00000 0.00000 0.00000 -3.14016 D120 -0.00302 0.00000 0.00000 0.00000 0.00000 -0.00302 D121 3.11986 0.00000 0.00000 0.00000 0.00000 3.11986 D122 0.00151 -0.00000 0.00000 -0.00000 -0.00000 0.00151 D123 -0.01739 0.00000 0.00000 0.00000 0.00000 -0.01739 D124 -3.13574 -0.00000 0.00000 -0.00000 -0.00000 -3.13574 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000018 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-9.645408D-14 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901146 8.086290 6.690735 2 9 0 -1.728371 11.014377 3.034127 3 9 0 2.309239 9.219949 -0.088453 4 8 0 1.183027 8.321562 4.465792 5 7 0 1.082098 11.276537 4.991513 6 7 0 2.353296 11.065673 5.388071 7 7 0 2.189102 12.999844 4.228911 8 7 0 -0.473190 7.322535 6.508628 9 7 0 3.562754 4.012985 12.045125 10 6 0 2.973039 12.125797 4.907899 11 6 0 1.006458 12.426899 4.299482 12 6 0 0.044184 10.308588 5.234527 13 6 0 0.064050 9.132851 4.228538 14 6 0 -1.251566 8.307415 4.386442 15 6 0 -1.243529 7.077577 3.477986 16 6 0 -1.419507 7.883120 5.814509 17 6 0 -2.169786 7.365904 8.062215 18 6 0 -0.873567 7.026031 7.791394 19 6 0 2.812858 4.525966 11.325764 20 6 0 0.072006 6.389151 8.713280 21 6 0 -0.186720 6.321768 10.085616 22 6 0 0.705732 5.710500 10.944440 23 6 0 1.886738 5.156819 10.440905 24 6 0 2.159049 5.224988 9.072413 25 6 0 1.257271 5.835916 8.221092 26 6 0 0.181202 9.636756 2.802573 27 6 0 1.215633 9.197575 1.983112 28 6 0 1.303586 9.659262 0.682833 29 6 0 0.394442 10.553038 0.148338 30 6 0 -0.638784 11.002662 0.958324 31 6 0 -0.723226 10.538854 2.255419 32 1 0 4.028613 12.277128 5.059662 33 1 0 0.081372 12.794392 3.887266 34 1 0 1.035051 7.887700 5.321172 35 1 0 -2.084293 8.956769 4.115791 36 1 0 -2.728242 7.215785 8.969677 37 1 0 -1.085704 6.764877 10.490644 38 1 0 0.501064 5.664450 12.004130 39 1 0 3.072584 4.797638 8.685238 40 1 0 1.460709 5.884161 7.161729 41 1 0 1.945492 8.504571 2.369604 42 1 0 0.500683 10.889588 -0.871968 43 1 0 -1.373829 11.707986 0.599932 44 1 0 -0.910524 10.826671 5.195703 45 1 0 0.187954 9.910934 6.236566 46 1 0 -0.383974 6.452759 3.711920 47 1 0 -2.151508 6.493591 3.618075 48 1 0 -1.181178 7.376825 2.433267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829066 0.000000 3 F 8.625004 5.410432 0.000000 4 O 4.656843 4.216297 4.776673 0.000000 5 N 5.378779 3.434942 5.616181 3.003073 0.000000 6 N 6.179224 4.712079 5.779356 3.122543 1.348209 7 N 7.490943 4.551504 5.739484 4.791098 2.185591 8 N 2.551755 5.222771 7.406995 2.813234 4.511617 9 N 9.329700 12.578298 13.263012 9.037324 10.424312 10 C 7.348617 5.181654 5.817914 4.227506 2.074583 11 C 6.310970 3.328007 5.588895 4.112496 1.344604 12 C 3.966626 2.912362 5.886402 2.415820 1.439876 13 C 3.993757 2.859988 4.866710 1.402351 2.492778 14 C 2.842495 3.063290 5.791091 2.435926 3.824628 15 C 3.753259 3.991301 5.470960 2.900247 5.032948 16 C 1.733293 4.198892 7.108841 2.963857 4.295419 17 C 1.713126 6.227991 9.483276 5.008881 5.941128 18 C 2.539030 6.266513 8.776989 4.119176 5.452592 19 C 8.173692 11.466189 12.351983 8.007629 9.417456 20 C 3.976255 7.542338 9.512578 4.796846 6.225622 21 C 4.691147 8.609343 10.869267 6.120279 7.218693 22 C 6.062009 9.830007 11.688122 7.001310 8.158416 23 C 6.750512 10.111398 11.294022 6.797999 8.233728 24 C 6.282118 9.224423 9.995186 5.635810 7.377996 25 C 4.969769 7.914236 9.033651 4.504023 6.329393 26 C 5.198328 2.365994 3.613904 2.345141 2.879575 27 C 6.351735 3.615600 2.342618 2.632899 3.659288 28 C 7.499926 4.069113 1.341349 4.014318 4.607532 29 C 7.729729 3.612056 2.345132 4.923592 4.944964 30 C 6.817921 2.344418 3.600646 4.775942 4.393524 31 C 5.516379 1.357507 4.053282 3.665506 3.359997 32 H 8.261058 6.232191 6.229421 4.908823 3.112520 33 H 6.238676 2.677960 5.791924 4.642687 2.127133 34 H 4.172384 4.758486 5.715110 0.970468 3.405159 35 H 2.838189 2.351687 6.086712 3.346844 4.021722 36 H 2.445660 7.117570 10.556638 6.066774 6.843551 37 H 4.413759 8.606447 11.378502 6.623387 7.436053 38 H 6.758145 10.679564 12.733486 8.021962 9.000552 39 H 7.104838 9.676367 9.854805 5.813105 7.718923 40 H 4.908868 7.316178 8.025748 3.645012 5.825024 41 H 6.506692 4.498666 2.585754 2.238046 3.911988 42 H 8.753593 4.499093 2.583111 5.962552 5.904928 43 H 7.248949 2.555797 4.497688 5.740231 5.050120 44 H 3.702349 2.318732 6.393023 3.345339 2.052953 45 H 3.616370 3.891723 6.706950 2.579130 2.052930 46 H 4.228228 4.803662 5.417894 2.552693 5.201496 47 H 3.541170 4.577942 6.408560 3.896052 5.934569 48 H 4.646252 3.727230 4.683930 3.257783 5.184091 6 7 8 9 10 6 N 0.000000 7 N 2.260892 0.000000 8 N 4.822422 6.672087 0.000000 9 N 9.773410 11.989318 7.608860 0.000000 10 C 1.318526 1.356297 6.124554 10.821528 0.000000 11 C 2.202711 1.316014 5.755364 11.718514 2.080451 12 C 2.434902 3.585358 3.287480 9.919637 3.462243 13 C 3.212625 4.412423 2.960521 9.977624 4.228649 14 C 4.648255 5.820816 2.465670 10.013751 5.718326 15 C 5.700042 6.886225 3.136593 10.290186 6.731168 16 C 4.954244 6.458873 1.300605 8.866873 6.173873 17 C 6.426320 8.089215 2.300859 7.743878 7.684721 18 C 5.701518 7.599847 1.376120 6.844970 7.008462 19 C 8.845064 11.070728 6.467126 1.158867 9.948471 20 C 6.175042 8.263953 2.455389 5.378910 7.470343 21 C 7.143056 9.194685 3.725379 4.819616 8.395212 22 C 7.890854 10.021640 4.864663 3.500805 9.095963 23 C 7.788669 10.009663 5.071725 2.586678 8.964422 24 C 6.908380 9.160175 4.231002 3.503762 8.101045 25 C 6.047944 8.253950 2.852554 4.823023 7.313256 26 C 3.666688 4.168509 4.417996 11.335186 4.292096 27 C 4.046951 4.522002 5.181524 11.559976 4.496370 28 C 5.021867 4.951595 6.523581 12.887433 5.169338 29 C 5.617358 5.085149 7.186252 13.940732 5.637035 30 C 5.345949 4.762606 6.661579 13.763199 5.468624 31 C 4.422221 4.293343 5.338259 12.521778 4.818342 32 H 2.093362 2.143891 6.849359 10.830963 1.077111 33 H 3.225294 2.145101 6.092643 12.481337 3.138543 34 H 3.441185 5.353400 2.001063 8.161754 4.678468 35 H 5.075270 5.883975 3.315425 10.918080 6.020531 36 H 7.312425 8.950446 3.339673 7.700190 8.550489 37 H 7.507317 9.423825 4.067261 5.621163 8.739559 38 H 8.739348 10.821808 5.822282 3.478930 9.910407 39 H 7.118774 9.376331 4.866749 3.484937 8.245005 40 H 5.548931 7.730778 2.497083 5.636261 6.806240 41 H 3.979534 4.870713 4.937484 10.789142 4.540052 42 H 6.530794 5.772599 8.255028 14.950425 6.406842 43 H 6.101664 5.247177 7.413233 14.648390 6.134201 44 H 3.278208 3.907051 3.767493 10.646647 4.105195 45 H 2.596550 4.192450 2.685319 8.939487 3.798378 46 H 5.619707 7.053533 2.930195 9.537896 6.699498 47 H 6.658084 7.845085 3.443718 10.479569 7.723107 48 H 5.901777 6.797167 4.136757 11.234238 6.777468 11 12 13 14 15 11 C 0.000000 12 C 2.507493 0.000000 13 C 3.426940 1.547503 0.000000 14 C 4.698551 2.530397 1.561129 0.000000 15 C 5.861104 3.896547 2.548969 1.529006 0.000000 16 C 5.369035 2.891655 2.505609 1.499202 2.477743 17 C 7.061186 4.642938 4.775898 3.903956 4.685748 18 C 6.700546 4.260871 4.244027 3.657667 4.329552 19 C 10.726438 8.843497 8.896626 8.886681 9.195250 20 C 7.537188 5.240657 5.257458 4.914581 5.441770 21 C 8.495626 6.283401 6.501573 6.128399 6.734157 22 C 9.452826 7.360922 7.564892 7.319994 7.836865 23 C 9.557512 7.552623 7.597666 7.512106 7.872111 24 C 8.716471 6.711559 6.566852 6.564448 6.804942 25 C 7.673525 5.513252 5.313572 5.206449 5.503887 26 C 3.272107 2.526763 1.516911 2.515673 3.005900 27 C 3.979680 3.630198 2.524335 3.557450 3.574425 28 C 4.563797 4.767140 3.792832 4.698192 4.578839 29 C 4.595424 5.104092 4.332911 5.070867 5.084126 30 C 3.987306 4.385669 3.832032 4.403618 4.703266 31 C 3.276387 3.084967 2.547517 3.130451 3.707536 32 H 3.119893 4.447628 5.127865 6.640191 7.571824 33 H 1.077384 2.827669 3.677451 4.707320 5.882588 34 H 4.652848 2.617255 1.920181 2.505693 3.040651 35 H 4.650623 2.758515 2.158494 1.090113 2.155236 36 H 7.931861 5.585976 5.826701 4.937436 5.690531 37 H 8.646740 6.439045 6.792880 6.298271 7.021401 38 H 10.263905 8.222183 8.525294 8.251434 8.816784 39 H 9.039323 7.172809 6.907064 7.035371 7.137396 40 H 7.155852 5.029533 4.594372 4.575021 4.723040 41 H 4.471115 3.882941 2.718491 3.785193 3.665335 42 H 5.418766 6.151035 5.412202 6.114644 6.041175 43 H 4.457496 5.044655 4.676066 5.090824 5.453518 44 H 2.653066 1.086915 2.180419 2.667932 4.137288 45 H 3.279073 1.087603 2.157068 2.840149 4.205570 46 H 6.161889 4.167622 2.765956 2.155793 1.088097 47 H 6.755828 4.689157 3.499580 2.165697 1.088619 48 H 5.811348 4.236013 2.803073 2.164681 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.425409 0.000000 18 C 2.222775 1.367128 0.000000 19 C 7.717340 6.598692 5.686108 0.000000 20 C 3.586004 2.530526 1.466151 4.220048 0.000000 21 C 4.711681 3.019424 2.496237 3.709493 1.398137 22 C 5.962643 4.395018 3.763842 2.447143 2.416661 23 C 6.306149 5.195537 4.258303 1.427813 2.792236 24 C 5.521383 4.933845 3.752536 2.448201 2.416609 25 C 4.140993 3.756437 2.478202 3.711443 1.397559 26 C 3.835266 6.192555 5.728591 10.280592 6.745022 27 C 4.832324 7.195246 6.543432 10.566939 7.381753 28 C 6.074867 8.472253 7.887049 11.912204 8.757767 29 C 6.521071 8.908565 8.512575 12.927072 9.528911 30 C 5.824397 8.126207 7.909461 12.702175 9.051467 31 C 4.494981 6.773406 6.558167 11.442459 7.717279 32 H 7.039823 8.459054 7.685554 10.041046 7.979469 33 H 5.485207 7.208771 7.030513 11.452473 8.019826 34 H 2.503648 4.249301 3.238409 7.107530 3.831384 35 H 2.116673 4.255869 4.324773 9.777414 5.690272 36 H 3.480403 1.076056 2.205487 6.594699 2.930947 37 H 4.819557 2.726488 2.720138 4.572629 2.154179 38 H 6.850001 5.056391 4.635802 2.664717 3.396908 39 H 6.159559 5.870825 4.619178 2.667142 3.396641 40 H 3.755860 4.023298 2.673797 4.583905 2.142620 41 H 4.855594 7.116031 6.287208 9.838416 6.944579 42 H 7.578585 9.968318 9.584857 13.950860 10.597861 43 H 6.467109 8.670230 8.595818 13.570307 9.808509 44 H 3.050652 4.666855 4.602591 9.546733 5.747199 45 H 2.621849 3.920345 3.444849 7.860531 4.307030 46 H 2.745750 4.790409 4.148548 8.479558 5.022506 47 H 2.700174 4.528978 4.396956 9.376831 5.560219 48 H 3.427234 5.715112 5.378402 10.156585 6.479547 21 22 23 24 25 21 C 0.000000 22 C 1.381194 0.000000 23 C 2.404696 1.398172 0.000000 24 C 2.780672 2.419161 1.396987 0.000000 25 C 2.407824 2.781466 2.405197 1.382456 0.000000 26 C 8.010445 9.054315 9.017916 7.917479 6.705569 27 C 8.711340 9.629387 9.397465 8.181056 7.086245 28 C 10.088221 11.011390 10.762529 9.527836 8.452541 29 C 10.816233 11.836507 11.716786 10.542347 9.389625 30 C 10.267551 11.381442 11.422412 10.346393 9.112524 31 C 8.909750 10.042610 10.138067 9.111317 7.850430 32 H 8.859772 9.422991 9.178464 8.326471 7.691826 33 H 8.965840 10.018735 10.224581 9.407357 8.281616 34 H 5.161860 6.039023 5.864704 4.735527 3.559317 35 H 6.795795 8.059339 8.379485 7.516664 6.144857 36 H 2.916148 4.237658 5.263258 5.278204 4.283542 37 H 1.081002 2.127647 3.379902 3.861484 3.391662 38 H 2.141451 1.080256 2.149756 3.396617 3.861688 39 H 3.860971 3.396955 2.148863 1.080315 2.142152 40 H 3.384470 3.861224 3.385782 2.138434 1.079798 41 H 8.297458 9.103387 8.738238 7.465181 6.468020 42 H 11.891432 12.903197 12.758013 11.564108 10.430520 43 H 10.972638 12.136855 12.263517 11.238035 9.974265 44 H 6.687997 7.863553 8.214867 7.471949 6.225749 45 H 5.276143 6.330546 6.569927 5.821111 4.656990 46 H 6.378093 7.351718 7.219061 6.058818 4.838059 47 H 6.761583 7.902701 8.040237 7.066828 5.765421 48 H 7.788487 8.875648 8.857923 7.737298 6.466788 26 27 28 29 30 26 C 0.000000 27 C 1.390842 0.000000 28 C 2.398655 1.382612 0.000000 29 C 2.816027 2.424465 1.382412 0.000000 30 C 2.437074 2.783414 2.377692 1.387731 0.000000 31 C 1.389658 2.373258 2.711950 2.385199 1.380110 32 H 5.183492 5.182824 5.782354 6.348290 6.342699 33 H 3.340238 4.224860 4.646637 4.370500 3.508222 34 H 3.183017 3.590407 4.972396 5.854282 5.615973 35 H 2.705438 3.936473 4.874056 4.942964 4.030481 36 H 7.235961 8.264002 9.534044 9.935011 9.104288 37 H 8.304166 9.142881 10.501396 11.113249 10.441441 38 H 10.027472 10.649619 12.032221 12.824566 12.320942 39 H 8.147570 8.229593 9.529072 10.638408 10.582144 40 H 5.892482 6.152792 7.500144 8.492526 8.311989 41 H 2.140567 1.078112 2.142557 3.396468 3.861432 42 H 3.895370 3.394929 2.139103 1.079619 2.158967 43 H 3.399962 3.862728 3.372343 2.159775 1.079916 44 H 2.887011 4.182730 5.160535 5.220508 4.249729 45 H 3.444928 4.433607 5.670266 6.125476 5.453000 46 H 3.359192 3.616841 4.722805 5.487926 5.324363 47 H 3.998258 4.617605 5.529448 5.916084 5.449251 48 H 2.664536 3.043432 3.800999 4.218035 3.951753 31 32 33 34 35 31 C 0.000000 32 H 5.784925 0.000000 33 H 2.897888 4.150035 0.000000 34 H 4.418031 5.319481 5.200117 0.000000 35 H 2.795797 7.020207 4.412446 3.510863 0.000000 36 H 7.755265 9.303789 8.052682 5.284452 5.196720 37 H 9.066048 9.275598 9.017855 5.699279 6.814713 38 H 10.967957 10.217473 10.811832 7.063280 8.930248 39 H 9.418721 8.366693 9.793669 5.001696 8.048080 40 H 7.106871 7.202974 7.770197 2.753725 5.593362 41 H 3.357589 5.080156 4.917398 3.149792 4.415068 42 H 3.376613 7.039588 5.143385 6.903033 5.941013 43 H 2.128565 7.028478 3.755590 6.533559 4.520533 44 H 2.960268 5.149506 2.562770 3.526833 2.457739 45 H 4.132077 4.662042 3.720873 2.376761 3.251342 46 H 4.351168 7.430384 6.361101 2.581159 3.053565 47 H 4.501219 8.586115 6.690165 3.872756 2.513859 48 H 3.199966 7.619242 5.749624 3.675957 2.478452 36 37 38 39 40 36 H 0.000000 37 H 2.283548 0.000000 38 H 4.694994 2.453450 0.000000 39 H 6.291099 4.941749 4.287088 0.000000 40 H 4.752810 4.282704 4.941461 2.469767 0.000000 41 H 8.189367 8.841153 10.147747 7.409380 5.483250 42 H 10.990030 12.191752 13.895898 11.621820 9.514002 43 H 9.595152 11.060901 13.042059 11.528038 9.220018 44 H 5.530414 6.675721 8.660011 8.024415 5.823779 45 H 4.820573 5.442156 7.169063 6.361044 4.323278 46 H 5.807048 6.822093 8.376484 6.278624 3.953144 47 H 5.430822 6.960011 8.834566 7.472853 5.096764 48 H 6.718927 8.081146 9.867299 7.989608 5.618360 41 42 43 44 45 41 H 0.000000 42 H 4.275929 0.000000 43 H 4.940800 2.519933 0.000000 44 H 4.640669 6.229935 4.702391 0.000000 45 H 4.474393 7.182396 6.118840 1.768791 0.000000 46 H 3.382035 6.440504 6.187220 4.648653 4.319712 47 H 4.731610 6.820512 6.074857 4.775410 4.899777 48 H 3.324445 5.108106 4.707143 4.427837 4.770882 46 47 48 46 H 0.000000 47 H 1.770494 0.000000 48 H 1.767592 1.767883 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393425 0.0703518 0.0656439 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.7056537036 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.6658311521 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65150.chk" B after Tr= -0.000002 -0.000001 0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 1367 31. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2796 1515. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54787844 A.U. after 2 cycles NFock= 2 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 -0.000000189 0.000000486 -0.000000570 2 9 0.000001001 0.000001047 0.000000238 3 9 0.000001022 0.000000757 0.000000446 4 8 0.000000118 0.000000016 0.000000058 5 7 0.000000623 -0.000000047 0.000000689 6 7 0.000000739 -0.000000546 0.000000943 7 7 0.000001264 -0.000000304 0.000001358 8 7 -0.000000347 -0.000000049 -0.000000467 9 7 -0.000002081 -0.000002302 -0.000000501 10 6 0.000000964 -0.000000380 0.000001112 11 6 0.000001218 0.000000181 0.000000955 12 6 0.000000458 0.000000091 0.000000343 13 6 0.000000321 0.000000341 0.000000090 14 6 0.000000119 0.000000630 -0.000000267 15 6 -0.000000075 0.000000846 -0.000000563 16 6 -0.000000380 0.000000430 -0.000000487 17 6 -0.000000716 0.000000062 -0.000000690 18 6 -0.000000823 -0.000000255 -0.000000325 19 6 -0.000001950 -0.000001880 -0.000000601 20 6 -0.000000988 -0.000000674 -0.000000518 21 6 -0.000001252 -0.000000903 -0.000000572 22 6 -0.000001500 -0.000001332 -0.000000590 23 6 -0.000001544 -0.000001533 -0.000000494 24 6 -0.000001364 -0.000001275 -0.000000434 25 6 -0.000001071 -0.000000861 -0.000000454 26 6 0.000000650 0.000000667 0.000000215 27 6 0.000000692 0.000000564 0.000000291 28 6 0.000000995 0.000000845 0.000000396 29 6 0.000001290 0.000001192 0.000000470 30 6 0.000001291 0.000001245 0.000000438 31 6 0.000000976 0.000000989 0.000000287 32 1 0.000000969 -0.000000845 0.000001411 33 1 0.000001304 0.000000397 0.000000940 34 1 -0.000000138 -0.000000152 -0.000000011 35 1 0.000000325 0.000000891 -0.000000261 36 1 -0.000000827 -0.000000035 -0.000000775 37 1 -0.000001188 -0.000000779 -0.000000613 38 1 -0.000001695 -0.000001510 -0.000000620 39 1 -0.000001413 -0.000001406 -0.000000432 40 1 -0.000000907 -0.000000665 -0.000000451 41 1 0.000000471 0.000000290 0.000000243 42 1 0.000001543 0.000001384 0.000000558 43 1 0.000001527 0.000001512 0.000000460 44 1 0.000000614 0.000000367 0.000000330 45 1 0.000000234 -0.000000144 0.000000321 46 1 -0.000000237 0.000000562 -0.000000574 47 1 -0.000000218 0.000001031 -0.000000834 48 1 0.000000176 0.000001054 -0.000000485 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002302 RMS 0.000000860 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 0.000000021 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 50 Trust test= 0.00D+00 RLast= 8.45D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 0 1 1 -1 0 0 Eigenvalues --- 0.00167 0.00216 0.00297 0.00371 0.00693 Eigenvalues --- 0.00866 0.01127 0.01353 0.01697 0.01756 Eigenvalues --- 0.01833 0.01868 0.01934 0.02111 0.02124 Eigenvalues --- 0.02183 0.02192 0.02220 0.02230 0.02236 Eigenvalues --- 0.02244 0.02256 0.02267 0.02274 0.02282 Eigenvalues --- 0.02300 0.02310 0.02317 0.02333 0.02399 Eigenvalues --- 0.02501 0.02595 0.02656 0.03755 0.04554 Eigenvalues --- 0.04848 0.05007 0.05375 0.05461 0.05609 Eigenvalues --- 0.05707 0.06001 0.06437 0.06730 0.07250 Eigenvalues --- 0.07569 0.08140 0.08285 0.09522 0.12786 Eigenvalues --- 0.15513 0.15733 0.15862 0.15940 0.15984 Eigenvalues --- 0.15999 0.16000 0.16001 0.16006 0.16008 Eigenvalues --- 0.16031 0.16077 0.16285 0.16696 0.17096 Eigenvalues --- 0.19019 0.19648 0.20862 0.22052 0.22239 Eigenvalues --- 0.22742 0.22996 0.23155 0.23723 0.24025 Eigenvalues --- 0.24453 0.24627 0.24883 0.25000 0.25023 Eigenvalues --- 0.25364 0.25771 0.25999 0.26114 0.27252 Eigenvalues --- 0.29594 0.29758 0.30573 0.30953 0.32536 Eigenvalues --- 0.33729 0.34616 0.34717 0.34985 0.35052 Eigenvalues --- 0.35133 0.35252 0.35477 0.35850 0.35950 Eigenvalues --- 0.35990 0.36022 0.36033 0.36048 0.36196 Eigenvalues --- 0.36468 0.36509 0.36761 0.37273 0.38141 Eigenvalues --- 0.39218 0.41128 0.41427 0.42702 0.42917 Eigenvalues --- 0.43420 0.44218 0.46124 0.46415 0.47141 Eigenvalues --- 0.47222 0.47478 0.47908 0.48072 0.48439 Eigenvalues --- 0.48866 0.50114 0.50607 0.52638 0.53008 Eigenvalues --- 0.53157 0.54211 0.54678 0.56334 0.60615 Eigenvalues --- 0.65119 0.68677 1.28889 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-4.15953560D-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= 1.66664874D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001304 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27545 -0.00000 0.00000 -0.00000 -0.00000 3.27545 R2 3.23734 -0.00000 0.00000 -0.00000 -0.00000 3.23734 R3 2.56532 -0.00000 0.00000 -0.00000 -0.00000 2.56532 R4 2.53478 0.00000 0.00000 0.00000 0.00000 2.53478 R5 2.65006 0.00000 0.00000 -0.00000 -0.00000 2.65006 R6 1.83392 0.00000 0.00000 0.00000 0.00000 1.83392 R7 2.54775 0.00000 0.00000 0.00000 0.00000 2.54775 R8 2.54093 0.00000 0.00000 0.00000 0.00000 2.54093 R9 2.72097 0.00000 0.00000 0.00000 0.00000 2.72097 R10 2.49165 0.00000 0.00000 0.00000 0.00000 2.49165 R11 2.56303 -0.00000 0.00000 -0.00000 -0.00000 2.56303 R12 2.48691 -0.00000 0.00000 -0.00000 -0.00000 2.48691 R13 2.45779 0.00000 0.00000 0.00000 0.00000 2.45779 R14 2.60049 0.00000 0.00000 0.00000 0.00000 2.60049 R15 2.18994 0.00000 0.00000 0.00000 0.00000 2.18994 R16 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R17 2.03596 -0.00000 0.00000 -0.00000 -0.00000 2.03596 R18 2.92436 0.00000 0.00000 0.00000 0.00000 2.92436 R19 2.05397 -0.00000 0.00000 -0.00000 -0.00000 2.05397 R20 2.05527 0.00000 0.00000 0.00000 0.00000 2.05527 R21 2.95011 0.00000 0.00000 0.00000 0.00000 2.95011 R22 2.86655 0.00000 0.00000 0.00000 0.00000 2.86655 R23 2.88940 0.00000 0.00000 -0.00000 -0.00000 2.88940 R24 2.83308 -0.00000 0.00000 -0.00000 -0.00000 2.83308 R25 2.06002 -0.00000 0.00000 -0.00000 -0.00000 2.06002 R26 2.05621 0.00000 0.00000 0.00000 0.00000 2.05621 R27 2.05719 -0.00000 0.00000 -0.00000 -0.00000 2.05719 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58350 -0.00000 0.00000 -0.00000 -0.00000 2.58350 R30 2.03345 -0.00000 0.00000 -0.00000 -0.00000 2.03345 R31 2.77062 0.00000 0.00000 -0.00000 -0.00000 2.77062 R32 2.69818 -0.00000 0.00000 -0.00000 -0.00000 2.69818 R33 2.64210 -0.00000 0.00000 -0.00000 -0.00000 2.64210 R34 2.64100 0.00000 0.00000 0.00000 0.00000 2.64100 R35 2.61008 -0.00000 0.00000 0.00000 0.00000 2.61008 R36 2.04280 -0.00000 0.00000 0.00000 0.00000 2.04280 R37 2.64216 -0.00000 0.00000 -0.00000 -0.00000 2.64216 R38 2.04139 -0.00000 0.00000 0.00000 0.00000 2.04139 R39 2.63992 -0.00000 0.00000 0.00000 0.00000 2.63992 R40 2.61246 0.00000 0.00000 -0.00000 -0.00000 2.61246 R41 2.04150 -0.00000 0.00000 0.00000 0.00000 2.04150 R42 2.04052 0.00000 0.00000 0.00000 0.00000 2.04052 R43 2.62831 0.00000 0.00000 0.00000 0.00000 2.62831 R44 2.62607 -0.00000 0.00000 -0.00000 -0.00000 2.62607 R45 2.61276 0.00000 0.00000 0.00000 0.00000 2.61276 R46 2.03734 0.00000 0.00000 0.00000 0.00000 2.03734 R47 2.61238 0.00000 0.00000 0.00000 0.00000 2.61238 R48 2.62243 -0.00000 0.00000 -0.00000 -0.00000 2.62243 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60803 -0.00000 0.00000 -0.00000 -0.00000 2.60803 R51 2.04075 -0.00000 0.00000 -0.00000 -0.00000 2.04074 A1 1.56128 0.00000 0.00000 0.00000 0.00000 1.56128 A2 1.86094 0.00000 0.00000 0.00000 0.00000 1.86094 A3 1.91584 -0.00000 0.00000 -0.00000 -0.00000 1.91584 A4 2.12337 0.00000 0.00000 0.00000 0.00000 2.12337 A5 2.24138 0.00000 0.00000 -0.00000 -0.00000 2.24138 A6 1.78269 -0.00000 0.00000 -0.00000 -0.00000 1.78269 A7 1.78443 0.00000 0.00000 0.00000 0.00000 1.78443 A8 1.95915 -0.00000 0.00000 -0.00000 -0.00000 1.95915 A9 2.01394 0.00000 0.00000 0.00000 0.00000 2.01394 A10 2.12032 -0.00000 0.00000 -0.00000 -0.00000 2.12032 A11 2.14890 0.00000 0.00000 0.00000 0.00000 2.14890 A12 1.92785 0.00000 0.00000 0.00000 0.00000 1.92785 A13 2.13772 -0.00000 0.00000 -0.00000 -0.00000 2.13772 A14 2.21756 0.00000 0.00000 0.00000 0.00000 2.21756 A15 1.97336 0.00000 0.00000 0.00000 0.00000 1.97336 A16 1.88252 -0.00000 0.00000 -0.00000 -0.00000 1.88252 A17 1.88178 -0.00000 0.00000 0.00000 0.00000 1.88178 A18 1.92858 -0.00000 0.00000 -0.00000 -0.00000 1.92858 A19 1.89594 -0.00000 0.00000 -0.00000 -0.00000 1.89594 A20 1.90001 0.00000 0.00000 -0.00000 -0.00000 1.90001 A21 1.91750 0.00000 0.00000 0.00000 0.00000 1.91750 A22 1.92777 0.00000 0.00000 -0.00000 -0.00000 1.92777 A23 1.86460 -0.00000 0.00000 0.00000 0.00000 1.86460 A24 1.90196 -0.00000 0.00000 -0.00000 -0.00000 1.90196 A25 1.93874 0.00000 0.00000 -0.00000 -0.00000 1.93874 A26 1.91326 0.00000 0.00000 0.00000 0.00000 1.91326 A27 1.93988 0.00000 0.00000 0.00000 0.00000 1.93988 A28 1.91813 -0.00000 0.00000 -0.00000 -0.00000 1.91813 A29 1.87935 -0.00000 0.00000 -0.00000 -0.00000 1.87935 A30 1.91655 0.00000 0.00000 0.00000 0.00000 1.91655 A31 1.91307 0.00000 0.00000 0.00000 0.00000 1.91307 A32 1.89601 -0.00000 0.00000 0.00000 0.00000 1.89601 A33 1.91589 0.00000 0.00000 0.00000 0.00000 1.91589 A34 1.92905 0.00000 0.00000 -0.00000 -0.00000 1.92905 A35 1.92775 0.00000 0.00000 0.00000 0.00000 1.92775 A36 1.89987 -0.00000 0.00000 -0.00000 -0.00000 1.89987 A37 1.89542 -0.00000 0.00000 -0.00000 -0.00000 1.89542 A38 1.89522 -0.00000 0.00000 0.00000 0.00000 1.89522 A39 1.98525 -0.00000 0.00000 0.00000 0.00000 1.98525 A40 2.14614 0.00000 0.00000 0.00000 0.00000 2.14614 A41 2.15178 0.00000 0.00000 -0.00000 -0.00000 2.15178 A42 1.92914 0.00000 0.00000 -0.00000 -0.00000 1.92914 A43 2.10859 0.00000 0.00000 0.00000 0.00000 2.10859 A44 2.24521 -0.00000 0.00000 -0.00000 -0.00000 2.24521 A45 1.98991 -0.00000 0.00000 0.00000 0.00000 1.98991 A46 2.08527 -0.00000 0.00000 -0.00000 -0.00000 2.08527 A47 2.20796 0.00000 0.00000 -0.00000 -0.00000 2.20796 A48 2.11620 -0.00000 0.00000 -0.00000 -0.00000 2.11620 A49 2.09149 0.00000 0.00000 -0.00000 -0.00000 2.09149 A50 2.07549 -0.00000 0.00000 0.00000 0.00000 2.07549 A51 2.10841 -0.00000 0.00000 -0.00000 -0.00000 2.10840 A52 2.09659 0.00000 0.00000 -0.00000 -0.00000 2.09659 A53 2.07806 0.00000 0.00000 0.00000 0.00000 2.07806 A54 2.09106 0.00000 0.00000 -0.00000 -0.00000 2.09106 A55 2.10181 -0.00000 0.00000 0.00000 0.00000 2.10181 A56 2.09028 0.00000 0.00000 0.00000 0.00000 2.09028 A57 2.09400 -0.00000 0.00000 -0.00000 -0.00000 2.09400 A58 2.09695 0.00000 0.00000 -0.00000 -0.00000 2.09695 A59 2.09222 0.00000 0.00000 0.00000 0.00000 2.09223 A60 2.09169 0.00000 0.00000 -0.00000 -0.00000 2.09169 A61 2.09049 0.00000 0.00000 -0.00000 -0.00000 2.09049 A62 2.10100 -0.00000 0.00000 0.00000 0.00000 2.10100 A63 2.10747 -0.00000 0.00000 -0.00000 -0.00000 2.10747 A64 2.08015 0.00000 0.00000 -0.00000 -0.00000 2.08015 A65 2.09555 0.00000 0.00000 0.00000 0.00000 2.09555 A66 2.10181 -0.00000 0.00000 0.00000 0.00000 2.10181 A67 2.13590 -0.00000 0.00000 -0.00000 -0.00000 2.13590 A68 2.04547 0.00000 0.00000 0.00000 0.00000 2.04547 A69 2.08975 -0.00000 0.00000 -0.00000 -0.00000 2.08975 A70 2.08893 0.00000 0.00000 -0.00000 -0.00000 2.08893 A71 2.10449 0.00000 0.00000 0.00000 0.00000 2.10449 A72 2.07042 0.00000 0.00000 0.00000 0.00000 2.07042 A73 2.07429 0.00000 0.00000 0.00000 0.00000 2.07429 A74 2.13847 -0.00000 0.00000 -0.00000 -0.00000 2.13847 A75 2.06400 0.00000 0.00000 0.00000 0.00000 2.06400 A76 2.09697 -0.00000 0.00000 -0.00000 -0.00000 2.09697 A77 2.12219 0.00000 0.00000 0.00000 0.00000 2.12219 A78 2.07743 0.00000 0.00000 -0.00000 -0.00000 2.07743 A79 2.12314 -0.00000 0.00000 -0.00000 -0.00000 2.12314 A80 2.08261 -0.00000 0.00000 0.00000 0.00000 2.08261 A81 2.07537 -0.00000 0.00000 -0.00000 -0.00000 2.07537 A82 2.05636 0.00000 0.00000 0.00000 0.00000 2.05636 A83 2.15123 0.00000 0.00000 0.00000 0.00000 2.15123 A84 3.14006 -0.00000 0.00000 0.00000 0.00000 3.14006 A85 3.14322 0.00000 0.00000 0.00000 0.00000 3.14322 D1 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00011 D2 3.13486 0.00000 0.00000 0.00000 0.00000 3.13486 D3 0.00582 -0.00000 0.00000 -0.00000 -0.00000 0.00582 D4 -3.11403 -0.00000 0.00000 0.00000 0.00000 -3.11403 D5 1.19292 -0.00000 0.00000 0.00000 0.00000 1.19293 D6 -0.90578 0.00000 0.00000 0.00000 0.00000 -0.90578 D7 -2.98556 -0.00000 0.00000 0.00000 0.00000 -2.98556 D8 0.00637 -0.00000 0.00000 -0.00000 -0.00000 0.00637 D9 3.07665 -0.00000 0.00000 -0.00000 -0.00000 3.07665 D10 -0.00848 0.00000 0.00000 0.00000 0.00000 -0.00848 D11 -3.13962 0.00000 0.00000 -0.00000 -0.00000 -3.13962 D12 -3.07259 -0.00000 0.00000 0.00000 0.00000 -3.07259 D13 0.07945 -0.00000 0.00000 0.00000 0.00000 0.07945 D14 -1.38410 -0.00000 0.00000 0.00000 0.00000 -1.38410 D15 2.76128 0.00000 0.00000 0.00000 0.00000 2.76128 D16 0.71209 0.00000 0.00000 0.00000 0.00000 0.71209 D17 1.67181 0.00000 0.00000 0.00000 0.00000 1.67181 D18 -0.46600 0.00000 0.00000 0.00000 0.00000 -0.46600 D19 -2.51518 0.00000 0.00000 0.00000 0.00000 -2.51518 D20 -0.00246 0.00000 0.00000 0.00000 0.00000 -0.00246 D21 3.13092 0.00000 0.00000 0.00000 0.00000 3.13092 D22 -0.00238 -0.00000 0.00000 -0.00000 -0.00000 -0.00238 D23 -3.13562 0.00000 0.00000 0.00000 0.00000 -3.13562 D24 0.00638 0.00000 0.00000 -0.00000 -0.00000 0.00638 D25 3.13693 -0.00000 0.00000 0.00000 0.00000 3.13693 D26 -0.00567 -0.00000 0.00000 -0.00000 -0.00000 -0.00567 D27 -3.14061 -0.00000 0.00000 -0.00000 -0.00000 -3.14061 D28 0.01041 -0.00000 0.00000 0.00000 0.00000 0.01041 D29 -3.14120 -0.00000 0.00000 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D103 -0.00351 0.00000 0.00000 -0.00000 -0.00000 -0.00351 D104 3.13152 -0.00000 0.00000 -0.00000 -0.00000 3.13152 D105 0.03077 -0.00000 0.00000 -0.00000 -0.00000 0.03077 D106 -3.13430 -0.00000 0.00000 -0.00000 -0.00000 -3.13430 D107 -3.11498 0.00000 0.00000 0.00000 0.00000 -3.11498 D108 0.00313 -0.00000 0.00000 -0.00000 -0.00000 0.00313 D109 -3.14026 -0.00000 0.00000 -0.00000 -0.00000 -3.14026 D110 -0.00066 -0.00000 0.00000 0.00000 0.00000 -0.00066 D111 0.00795 0.00000 0.00000 0.00000 0.00000 0.00795 D112 -3.13564 0.00000 0.00000 0.00000 0.00000 -3.13564 D113 -3.13826 0.00000 0.00000 0.00000 0.00000 -3.13826 D114 -0.00363 0.00000 0.00000 -0.00000 -0.00000 -0.00363 D115 0.00534 -0.00000 0.00000 -0.00000 -0.00000 0.00534 D116 3.13996 -0.00000 0.00000 -0.00000 -0.00000 3.13996 D117 -0.00564 0.00000 0.00000 0.00000 0.00000 -0.00564 D118 3.13151 -0.00000 0.00000 -0.00000 -0.00000 3.13151 D119 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D120 -0.00302 0.00000 0.00000 -0.00000 -0.00000 -0.00302 D121 3.11986 -0.00000 0.00000 -0.00000 -0.00000 3.11986 D122 0.00151 -0.00000 0.00000 0.00000 0.00000 0.00151 D123 -0.01739 -0.00000 0.00000 -0.00000 -0.00000 -0.01739 D124 -3.13574 0.00000 0.00000 0.00000 0.00000 -3.13574 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 0.000013 0.000004 NO Predicted change in Energy=-1.649160D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901141 8.086296 6.690736 2 9 0 -1.728373 11.014373 3.034126 3 9 0 2.309246 9.219956 -0.088451 4 8 0 1.183030 8.321564 4.465793 5 7 0 1.082092 11.276540 4.991513 6 7 0 2.353291 11.065680 5.388068 7 7 0 2.189088 12.999853 4.228912 8 7 0 -0.473189 7.322531 6.508626 9 7 0 3.562747 4.012974 12.045124 10 6 0 2.973030 12.125807 4.907897 11 6 0 1.006446 12.426903 4.299485 12 6 0 0.044183 10.308587 5.234527 13 6 0 0.064052 9.132850 4.228537 14 6 0 -1.251563 8.307412 4.386440 15 6 0 -1.243521 7.077572 3.477986 16 6 0 -1.419505 7.883118 5.814508 17 6 0 -2.169782 7.365911 8.062216 18 6 0 -0.873565 7.026032 7.791394 19 6 0 2.812853 4.525957 11.325764 20 6 0 0.072007 6.389151 8.713280 21 6 0 -0.186709 6.321787 10.085619 22 6 0 0.705741 5.710517 10.944442 23 6 0 1.886735 5.156813 10.440905 24 6 0 2.159036 5.224962 9.072410 25 6 0 1.257260 5.835893 8.221088 26 6 0 0.181204 9.636756 2.802573 27 6 0 1.215637 9.197579 1.983114 28 6 0 1.303591 9.659266 0.682835 29 6 0 0.394446 10.553040 0.148339 30 6 0 -0.638783 11.002662 0.958324 31 6 0 -0.723225 10.538852 2.255419 32 1 0 4.028604 12.277141 5.059657 33 1 0 0.081358 12.794393 3.887271 34 1 0 1.035053 7.887700 5.321172 35 1 0 -2.084291 8.956763 4.115787 36 1 0 -2.728237 7.215795 8.969679 37 1 0 -1.085683 6.764915 10.490648 38 1 0 0.501082 5.664482 12.004135 39 1 0 3.072563 4.797595 8.685232 40 1 0 1.460691 5.884124 7.161724 41 1 0 1.945498 8.504576 2.369606 42 1 0 0.500687 10.889591 -0.871966 43 1 0 -1.373830 11.707984 0.599932 44 1 0 -0.910528 10.826666 5.195704 45 1 0 0.187954 9.910933 6.236566 46 1 0 -0.383967 6.452756 3.711923 47 1 0 -2.151500 6.493585 3.618072 48 1 0 -1.181168 7.376819 2.433267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829060 0.000000 3 F 8.625004 5.410432 0.000000 4 O 4.656842 4.216297 4.776673 0.000000 5 N 5.378770 3.434939 5.616180 3.003075 0.000000 6 N 6.179218 4.712076 5.779351 3.122544 1.348209 7 N 7.490932 4.551499 5.739484 4.791102 2.185591 8 N 2.551755 5.222771 7.406996 2.813236 4.511620 9 N 9.329699 12.578300 13.263015 9.037326 10.424321 10 C 7.348609 5.181650 5.817909 4.227508 2.074583 11 C 6.310958 3.328004 5.588897 4.112500 1.344604 12 C 3.966618 2.912362 5.886401 2.415820 1.439876 13 C 3.993754 2.859988 4.866710 1.402351 2.492778 14 C 2.842495 3.063289 5.791092 2.435926 3.824628 15 C 3.753264 3.991302 5.470963 2.900246 5.032949 16 C 1.733293 4.198890 7.108842 2.963858 4.295418 17 C 1.713126 6.227986 9.483277 5.008880 5.941121 18 C 2.539030 6.266511 8.776989 4.119176 5.452591 19 C 8.173691 11.466191 12.351985 8.007631 9.417464 20 C 3.976254 7.542336 9.512579 4.796847 6.225624 21 C 4.691148 8.609335 10.869263 6.120273 7.218681 22 C 6.062009 9.830001 11.688119 7.001305 8.158408 23 C 6.750511 10.111399 11.294024 6.798001 8.233734 24 C 6.282118 9.224429 9.995194 5.635818 7.378016 25 C 4.969768 7.914243 9.033659 4.504033 6.329414 26 C 5.198325 2.365994 3.613904 2.345141 2.879574 27 C 6.351734 3.615600 2.342618 2.632900 3.659287 28 C 7.499925 4.069113 1.341349 4.014318 4.607531 29 C 7.729727 3.612056 2.345132 4.923592 4.944961 30 C 6.817917 2.344418 3.600646 4.775942 4.393522 31 C 5.516374 1.357507 4.053282 3.665506 3.359995 32 H 8.261051 6.232186 6.229413 4.908825 3.112520 33 H 6.238662 2.677957 5.791930 4.642690 2.127133 34 H 4.172382 4.758486 5.715111 0.970468 3.405162 35 H 2.838189 2.351686 6.086711 3.346844 4.021721 36 H 2.445660 7.117564 10.556638 6.066772 6.843542 37 H 4.413759 8.606432 11.378493 6.623375 7.436027 38 H 6.758145 10.679554 12.733479 8.021954 9.000536 39 H 7.104837 9.676379 9.854818 5.813119 7.718955 40 H 4.908866 7.316191 8.025762 3.645031 5.825058 41 H 6.506691 4.498666 2.585754 2.238046 3.911988 42 H 8.753591 4.499093 2.583111 5.962552 5.904926 43 H 7.248944 2.555797 4.497688 5.740231 5.050116 44 H 3.702336 2.318733 6.393024 3.345339 2.052952 45 H 3.616363 3.891723 6.706949 2.579130 2.052930 46 H 4.228232 4.803664 5.417899 2.552693 5.201497 47 H 3.541179 4.577942 6.408562 3.896052 5.934569 48 H 4.646257 3.727232 4.683930 3.257780 5.184090 6 7 8 9 10 6 N 0.000000 7 N 2.260892 0.000000 8 N 4.822427 6.672091 0.000000 9 N 9.773425 11.989333 7.608860 0.000000 10 C 1.318526 1.356297 6.124559 10.821545 0.000000 11 C 2.202711 1.316014 5.755367 11.718524 2.080451 12 C 2.434902 3.585358 3.287481 9.919641 3.462243 13 C 3.212625 4.412424 2.960522 9.977626 4.228649 14 C 4.648255 5.820816 2.465670 10.013751 5.718325 15 C 5.700042 6.886226 3.136590 10.290182 6.731168 16 C 4.954245 6.458872 1.300605 8.866873 6.173874 17 C 6.426317 8.089207 2.300859 7.743877 7.684716 18 C 5.701520 7.599846 1.376120 6.844969 7.008463 19 C 8.845077 11.070740 6.467125 1.158867 9.948487 20 C 6.175048 8.263956 2.455389 5.378909 7.470348 21 C 7.143046 9.194672 3.725377 4.819616 8.395202 22 C 7.890849 10.021631 4.864662 3.500805 9.095957 23 C 7.788680 10.009673 5.071725 2.586678 8.964435 24 C 6.908407 9.160202 4.231003 3.503762 8.101075 25 C 6.047971 8.253974 2.852555 4.823023 7.313284 26 C 3.666684 4.168508 4.417997 11.335189 4.292093 27 C 4.046947 4.522002 5.181525 11.559978 4.496366 28 C 5.021861 4.951594 6.523582 12.887436 5.169332 29 C 5.617352 5.085146 7.186253 13.940735 5.637028 30 C 5.345944 4.762601 6.661579 13.763202 5.468617 31 C 4.422216 4.293340 5.338260 12.521780 4.818337 32 H 2.093362 2.143891 6.849366 10.830984 1.077111 33 H 3.225294 2.145101 6.092643 12.481344 3.138543 34 H 3.441189 5.353404 2.001064 8.161756 4.678473 35 H 5.075270 5.883973 3.315425 10.918080 6.020530 36 H 7.312420 8.950435 3.339673 7.700188 8.550482 37 H 7.507293 9.423796 4.067258 5.621164 8.739533 38 H 8.739334 10.821790 5.822281 3.478930 9.910391 39 H 7.118815 9.376372 4.866751 3.484937 8.245051 40 H 5.548974 7.730818 2.497086 5.636261 6.806285 41 H 3.979531 4.870715 4.937486 10.789144 4.540051 42 H 6.530787 5.772595 8.255029 14.950428 6.406834 43 H 6.101658 5.247171 7.413233 14.648392 6.134193 44 H 3.278208 3.907051 3.767492 10.646649 4.105195 45 H 2.596551 4.192450 2.685322 8.939491 3.798379 46 H 5.619708 7.053536 2.930191 9.537889 6.699500 47 H 6.658084 7.845084 3.443716 10.479564 7.723107 48 H 5.901775 6.797167 4.136754 11.234232 6.777466 11 12 13 14 15 11 C 0.000000 12 C 2.507493 0.000000 13 C 3.426941 1.547503 0.000000 14 C 4.698550 2.530397 1.561129 0.000000 15 C 5.861105 3.896547 2.548969 1.529006 0.000000 16 C 5.369033 2.891653 2.505608 1.499202 2.477743 17 C 7.061176 4.642931 4.775896 3.903956 4.685751 18 C 6.700543 4.260868 4.244026 3.657667 4.329552 19 C 10.726446 8.843501 8.896628 8.886680 9.195245 20 C 7.537189 5.240656 5.257458 4.914580 5.441769 21 C 8.495612 6.283389 6.501566 6.128397 6.734158 22 C 9.452816 7.360913 7.564887 7.319993 7.836864 23 C 9.557519 7.552625 7.597668 7.512105 7.872107 24 C 8.716492 6.711572 6.566860 6.564449 6.804935 25 C 7.673545 5.513265 5.313580 5.206450 5.503880 26 C 3.272108 2.526763 1.516911 2.515673 3.005901 27 C 3.979683 3.630198 2.524335 3.557450 3.574427 28 C 4.563799 4.767140 3.792832 4.698192 4.578842 29 C 4.595423 5.104092 4.332911 5.070867 5.084128 30 C 3.987304 4.385669 3.832032 4.403618 4.703268 31 C 3.276386 3.084967 2.547517 3.130451 3.707538 32 H 3.119892 4.447628 5.127865 6.640191 7.571823 33 H 1.077384 2.827669 3.677453 4.707319 5.882590 34 H 4.652852 2.617256 1.920181 2.505692 3.040649 35 H 4.650621 2.758515 2.158494 1.090113 2.155236 36 H 7.931849 5.585968 5.826698 4.937436 5.690535 37 H 8.646712 6.439023 6.792867 6.298267 7.021404 38 H 10.263887 8.222169 8.525286 8.251431 8.816785 39 H 9.039356 7.172830 6.907076 7.035373 7.137387 40 H 7.155887 5.029558 4.594389 4.575023 4.723030 41 H 4.471119 3.882941 2.718491 3.785194 3.665336 42 H 5.418766 6.151034 5.412202 6.114644 6.041178 43 H 4.457493 5.044655 4.676066 5.090824 5.453520 44 H 2.653066 1.086915 2.180419 2.667931 4.137287 45 H 3.279073 1.087603 2.157068 2.840150 4.205570 46 H 6.161892 4.167622 2.765957 2.155793 1.088097 47 H 6.755828 4.689156 3.499580 2.165697 1.088619 48 H 5.811349 4.236013 2.803072 2.164681 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.425410 0.000000 18 C 2.222775 1.367128 0.000000 19 C 7.717339 6.598692 5.686108 0.000000 20 C 3.586004 2.530526 1.466151 4.220047 0.000000 21 C 4.711680 3.019425 2.496237 3.709493 1.398137 22 C 5.962642 4.395019 3.763841 2.447143 2.416661 23 C 6.306149 5.195537 4.258303 1.427813 2.792236 24 C 5.521384 4.933844 3.752536 2.448201 2.416609 25 C 4.140994 3.756436 2.478202 3.711443 1.397559 26 C 3.835266 6.192553 5.728591 10.280594 6.745022 27 C 4.832324 7.195245 6.543432 10.566942 7.381754 28 C 6.074867 8.472252 7.887049 11.912206 8.757768 29 C 6.521071 8.908564 8.512575 12.927074 9.528911 30 C 5.824397 8.126204 7.909460 12.702177 9.051466 31 C 4.494980 6.773402 6.558165 11.442461 7.717279 32 H 7.039824 8.459050 7.685557 10.041065 7.979477 33 H 5.485203 7.208759 7.030508 11.452479 8.019824 34 H 2.503649 4.249300 3.238409 7.107532 3.831384 35 H 2.116673 4.255869 4.324773 9.777414 5.690272 36 H 3.480404 1.076056 2.205487 6.594698 2.930947 37 H 4.819555 2.726490 2.720138 4.572629 2.154179 38 H 6.849999 5.056392 4.635802 2.664716 3.396907 39 H 6.159560 5.870824 4.619178 2.667142 3.396641 40 H 3.755861 4.023296 2.673797 4.583905 2.142620 41 H 4.855595 7.116031 6.287209 9.838418 6.944580 42 H 7.578585 9.968317 9.584856 13.950863 10.597862 43 H 6.467108 8.670226 8.595817 13.570309 9.808509 44 H 3.050648 4.666845 4.602585 9.546734 5.747196 45 H 2.621848 3.920338 3.444846 7.860534 4.307030 46 H 2.745749 4.790411 4.148547 8.479551 5.022502 47 H 2.700175 4.528984 4.396958 9.376827 5.560219 48 H 3.427234 5.715115 5.378401 10.156580 6.479545 21 22 23 24 25 21 C 0.000000 22 C 1.381194 0.000000 23 C 2.404696 1.398172 0.000000 24 C 2.780673 2.419161 1.396987 0.000000 25 C 2.407824 2.781466 2.405197 1.382456 0.000000 26 C 8.010439 9.054310 9.017917 7.917487 6.705577 27 C 8.711334 9.629383 9.397467 8.181064 7.086253 28 C 10.088216 11.011387 10.762531 9.527844 8.452549 29 C 10.816228 11.836503 11.716787 10.542354 9.389633 30 C 10.267545 11.381437 11.422413 10.346400 9.112531 31 C 8.909743 10.042604 10.138068 9.111324 7.850437 32 H 8.859763 9.422987 9.178480 8.326506 7.691857 33 H 8.965824 10.018724 10.224584 9.407374 8.281633 34 H 5.161855 6.039019 5.864705 4.735535 3.559326 35 H 6.795793 8.059338 8.379486 7.516666 6.144859 36 H 2.916150 4.237659 5.263257 5.278201 4.283539 37 H 1.081002 2.127648 3.379902 3.861484 3.391662 38 H 2.141451 1.080256 2.149756 3.396617 3.861688 39 H 3.860971 3.396955 2.148863 1.080315 2.142152 40 H 3.384470 3.861224 3.385783 2.138434 1.079798 41 H 8.297454 9.103383 8.738240 7.465189 6.468028 42 H 11.891427 12.903193 12.758014 11.564115 10.430528 43 H 10.972631 12.136850 12.263518 11.238042 9.974272 44 H 6.687983 7.863543 8.214867 7.471958 6.225759 45 H 5.276130 6.330537 6.569930 5.821125 4.657005 46 H 6.378093 7.351716 7.219055 6.058809 4.838049 47 H 6.761589 7.902704 8.040233 7.066819 5.765411 48 H 7.788487 8.875646 8.857919 7.737291 6.466781 26 27 28 29 30 26 C 0.000000 27 C 1.390842 0.000000 28 C 2.398655 1.382612 0.000000 29 C 2.816027 2.424465 1.382412 0.000000 30 C 2.437074 2.783414 2.377692 1.387731 0.000000 31 C 1.389658 2.373258 2.711950 2.385199 1.380110 32 H 5.183488 5.182819 5.782347 6.348281 6.342691 33 H 3.340242 4.224865 4.646642 4.370504 3.508224 34 H 3.183017 3.590408 4.972397 5.854282 5.615973 35 H 2.705437 3.936473 4.874055 4.942963 4.030480 36 H 7.235959 8.264001 9.534043 9.935009 9.104284 37 H 8.304154 9.142870 10.501386 11.113237 10.441428 38 H 10.027464 10.649612 12.032214 12.824558 12.320933 39 H 8.147583 8.229606 9.529085 10.638421 10.582157 40 H 5.892498 6.152807 7.500159 8.492539 8.312003 41 H 2.140567 1.078112 2.142557 3.396468 3.861432 42 H 3.895370 3.394929 2.139103 1.079619 2.158967 43 H 3.399962 3.862728 3.372343 2.159775 1.079916 44 H 2.887012 4.182731 5.160536 5.220510 4.249730 45 H 3.444928 4.433606 5.670265 6.125475 5.452999 46 H 3.359195 3.616845 4.722810 5.487931 5.324367 47 H 3.998258 4.617606 5.529449 5.916085 5.449252 48 H 2.664537 3.043432 3.801000 4.218037 3.951756 31 32 33 34 35 31 C 0.000000 32 H 5.784919 0.000000 33 H 2.897889 4.150035 0.000000 34 H 4.418031 5.319486 5.200120 0.000000 35 H 2.795797 7.020206 4.412444 3.510863 0.000000 36 H 7.755261 9.303784 8.052668 5.284450 5.196721 37 H 9.066035 9.275572 9.017826 5.699268 6.814710 38 H 10.967948 10.217458 10.811812 7.063273 8.930246 39 H 9.418734 8.366745 9.793698 5.001709 8.048083 40 H 7.106885 7.203023 7.770227 2.753745 5.593365 41 H 3.357589 5.080153 4.917404 3.149792 4.415068 42 H 3.376613 7.039577 5.143389 6.903033 5.941012 43 H 2.128565 7.028469 3.755590 6.533559 4.520532 44 H 2.960270 5.149506 2.562769 3.526833 2.457738 45 H 4.132077 4.662043 3.720872 2.376762 3.251344 46 H 4.351171 7.430386 6.361104 2.581156 3.053565 47 H 4.501220 8.586115 6.690165 3.872755 2.513858 48 H 3.199968 7.619239 5.749627 3.675953 2.478453 36 37 38 39 40 36 H 0.000000 37 H 2.283555 0.000000 38 H 4.694996 2.453450 0.000000 39 H 6.291095 4.941749 4.287088 0.000000 40 H 4.752806 4.282704 4.941461 2.469768 0.000000 41 H 8.189367 8.841143 10.147740 7.409394 5.483266 42 H 10.990028 12.191741 13.895890 11.621833 9.514015 43 H 9.595147 11.060887 13.042050 11.528051 9.220030 44 H 5.530402 6.675698 8.659996 8.024432 5.823799 45 H 4.820565 5.442132 7.169048 6.361066 4.323305 46 H 5.807050 6.822094 8.376484 6.278611 3.953129 47 H 5.430830 6.960021 8.834572 7.472839 5.096747 48 H 6.718931 8.081147 9.867299 7.989599 5.618350 41 42 43 44 45 41 H 0.000000 42 H 4.275929 0.000000 43 H 4.940800 2.519933 0.000000 44 H 4.640670 6.229937 4.702392 0.000000 45 H 4.474392 7.182395 6.118840 1.768791 0.000000 46 H 3.382039 6.440509 6.187224 4.648652 4.319711 47 H 4.731611 6.820514 6.074858 4.775408 4.899777 48 H 3.324444 5.108108 4.707146 4.427838 4.770881 46 47 48 46 H 0.000000 47 H 1.770494 0.000000 48 H 1.767592 1.767883 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393427 0.0703517 0.0656439 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.7057217756 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.6658992213 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65150.chk" B after Tr= 0.000007 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= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 3.16D-15 for 3019 2808. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2295 249. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54787844 A.U. after 4 cycles NFock= 4 Conv=0.22D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000420 0.000000561 -0.000000594 2 9 0.000000947 0.000001071 0.000000273 3 9 0.000000992 0.000000767 0.000000469 4 8 0.000000083 0.000000013 0.000000104 5 7 0.000000911 -0.000000142 0.000000811 6 7 0.000000501 -0.000000405 0.000000788 7 7 0.000001413 -0.000000050 0.000001237 8 7 -0.000000546 -0.000000011 -0.000000357 9 7 -0.000002163 -0.000002238 -0.000000581 10 6 0.000000964 -0.000000671 0.000001304 11 6 0.000001016 -0.000000023 0.000001002 12 6 0.000000519 0.000000170 0.000000381 13 6 0.000000341 0.000000350 0.000000100 14 6 0.000000103 0.000000617 -0.000000319 15 6 -0.000000030 0.000000835 -0.000000563 16 6 0.000000005 0.000000245 -0.000000244 17 6 -0.000000682 0.000000015 -0.000000619 18 6 -0.000000627 -0.000000170 -0.000000773 19 6 -0.000001823 -0.000001970 -0.000000485 20 6 -0.000001041 -0.000000670 -0.000000519 21 6 -0.000001224 -0.000000946 -0.000000505 22 6 -0.000001470 -0.000001371 -0.000000604 23 6 -0.000001631 -0.000001478 -0.000000527 24 6 -0.000001349 -0.000001261 -0.000000392 25 6 -0.000001055 -0.000000844 -0.000000522 26 6 0.000000709 0.000000583 0.000000267 27 6 0.000000707 0.000000562 0.000000260 28 6 0.000000997 0.000000835 0.000000423 29 6 0.000001324 0.000001163 0.000000461 30 6 0.000001305 0.000001267 0.000000357 31 6 0.000000985 0.000000989 0.000000308 32 1 0.000001016 -0.000000800 0.000001397 33 1 0.000001241 0.000000451 0.000000889 34 1 -0.000000139 -0.000000131 -0.000000065 35 1 0.000000285 0.000000921 -0.000000282 36 1 -0.000000886 -0.000000035 -0.000000723 37 1 -0.000001216 -0.000000790 -0.000000618 38 1 -0.000001700 -0.000001523 -0.000000648 39 1 -0.000001416 -0.000001381 -0.000000427 40 1 -0.000000916 -0.000000644 -0.000000399 41 1 0.000000448 0.000000307 0.000000230 42 1 0.000001534 0.000001386 0.000000564 43 1 0.000001511 0.000001526 0.000000458 44 1 0.000000588 0.000000379 0.000000334 45 1 0.000000220 -0.000000131 0.000000245 46 1 -0.000000263 0.000000585 -0.000000575 47 1 -0.000000235 0.000001023 -0.000000831 48 1 0.000000168 0.000001063 -0.000000490 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002238 RMS 0.000000861 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 0.000000036 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 51 DE= -1.09D-11 DEPred=-1.65D-12 R= 6.62D+00 Trust test= 6.62D+00 RLast= 3.64D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 0 1 1 -1 0 0 Eigenvalues --- 0.00165 0.00179 0.00307 0.00371 0.00694 Eigenvalues --- 0.00869 0.01127 0.01354 0.01697 0.01760 Eigenvalues --- 0.01834 0.01868 0.01934 0.02111 0.02124 Eigenvalues --- 0.02183 0.02192 0.02220 0.02230 0.02235 Eigenvalues --- 0.02245 0.02256 0.02267 0.02274 0.02282 Eigenvalues --- 0.02300 0.02310 0.02317 0.02334 0.02399 Eigenvalues --- 0.02501 0.02594 0.02656 0.03758 0.04552 Eigenvalues --- 0.04898 0.05011 0.05379 0.05464 0.05609 Eigenvalues --- 0.05707 0.05996 0.06446 0.06736 0.07292 Eigenvalues --- 0.07613 0.08151 0.08312 0.09523 0.12787 Eigenvalues --- 0.15537 0.15740 0.15873 0.15946 0.15986 Eigenvalues --- 0.15999 0.16000 0.16001 0.16006 0.16009 Eigenvalues --- 0.16032 0.16081 0.16287 0.16700 0.17097 Eigenvalues --- 0.19022 0.19643 0.20877 0.22052 0.22258 Eigenvalues --- 0.22723 0.22999 0.23189 0.23724 0.24044 Eigenvalues --- 0.24452 0.24628 0.24883 0.24999 0.25025 Eigenvalues --- 0.25366 0.25798 0.26015 0.26132 0.27261 Eigenvalues --- 0.29605 0.29794 0.30547 0.30973 0.32527 Eigenvalues --- 0.33732 0.34640 0.34727 0.34985 0.35052 Eigenvalues --- 0.35131 0.35254 0.35484 0.35853 0.35950 Eigenvalues --- 0.35992 0.36024 0.36032 0.36047 0.36196 Eigenvalues --- 0.36467 0.36509 0.36754 0.37274 0.38180 Eigenvalues --- 0.39234 0.41139 0.41417 0.42681 0.42919 Eigenvalues --- 0.43456 0.44238 0.46123 0.46429 0.47152 Eigenvalues --- 0.47228 0.47484 0.47911 0.48101 0.48443 Eigenvalues --- 0.48864 0.50154 0.50602 0.52672 0.53024 Eigenvalues --- 0.53115 0.54202 0.54695 0.56324 0.60635 Eigenvalues --- 0.65208 0.68752 1.28940 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-2.09755473D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.65301690D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004662 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27545 0.00000 0.00000 0.00000 0.00000 3.27545 R2 3.23734 0.00000 0.00000 -0.00000 -0.00000 3.23734 R3 2.56532 0.00000 0.00000 0.00000 0.00000 2.56532 R4 2.53478 -0.00000 0.00000 -0.00000 -0.00000 2.53478 R5 2.65006 -0.00000 0.00000 -0.00000 -0.00000 2.65006 R6 1.83392 -0.00000 0.00000 -0.00000 -0.00000 1.83392 R7 2.54775 -0.00000 0.00000 -0.00000 -0.00000 2.54774 R8 2.54093 0.00000 0.00000 0.00000 0.00000 2.54093 R9 2.72097 -0.00000 0.00000 -0.00000 -0.00000 2.72097 R10 2.49165 -0.00000 0.00000 -0.00000 -0.00000 2.49165 R11 2.56303 0.00000 0.00000 0.00000 0.00000 2.56303 R12 2.48691 0.00000 0.00000 0.00000 0.00000 2.48691 R13 2.45779 -0.00000 0.00000 -0.00000 -0.00000 2.45779 R14 2.60049 -0.00000 0.00000 0.00000 0.00000 2.60049 R15 2.18994 -0.00000 0.00000 -0.00000 -0.00000 2.18994 R16 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R17 2.03596 0.00000 0.00000 0.00000 0.00000 2.03596 R18 2.92436 -0.00000 0.00000 0.00000 0.00000 2.92436 R19 2.05397 0.00000 0.00000 -0.00000 -0.00000 2.05397 R20 2.05527 -0.00000 0.00000 -0.00000 -0.00000 2.05527 R21 2.95011 -0.00000 0.00000 -0.00000 -0.00000 2.95011 R22 2.86655 -0.00000 0.00000 0.00000 0.00000 2.86655 R23 2.88940 -0.00000 0.00000 0.00000 0.00000 2.88940 R24 2.83308 0.00000 0.00000 0.00000 0.00000 2.83308 R25 2.06002 0.00000 0.00000 0.00000 0.00000 2.06002 R26 2.05621 -0.00000 0.00000 -0.00000 -0.00000 2.05621 R27 2.05719 0.00000 0.00000 0.00000 0.00000 2.05719 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58350 0.00000 0.00000 0.00000 0.00000 2.58350 R30 2.03345 0.00000 0.00000 -0.00000 -0.00000 2.03345 R31 2.77062 0.00000 0.00000 0.00000 0.00000 2.77062 R32 2.69818 -0.00000 0.00000 -0.00000 -0.00000 2.69817 R33 2.64210 0.00000 0.00000 0.00000 0.00000 2.64210 R34 2.64100 0.00000 0.00000 0.00000 0.00000 2.64100 R35 2.61008 -0.00000 0.00000 -0.00000 -0.00000 2.61008 R36 2.04280 0.00000 0.00000 -0.00000 -0.00000 2.04280 R37 2.64216 -0.00000 0.00000 -0.00000 -0.00000 2.64216 R38 2.04139 -0.00000 0.00000 -0.00000 -0.00000 2.04139 R39 2.63992 -0.00000 0.00000 -0.00000 -0.00000 2.63992 R40 2.61246 0.00000 0.00000 0.00000 0.00000 2.61246 R41 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R42 2.04052 -0.00000 0.00000 -0.00000 -0.00000 2.04052 R43 2.62831 -0.00000 0.00000 0.00000 0.00000 2.62831 R44 2.62607 0.00000 0.00000 -0.00000 -0.00000 2.62607 R45 2.61276 -0.00000 0.00000 -0.00000 -0.00000 2.61276 R46 2.03734 -0.00000 0.00000 -0.00000 -0.00000 2.03734 R47 2.61238 -0.00000 0.00000 0.00000 0.00000 2.61238 R48 2.62243 0.00000 0.00000 -0.00000 -0.00000 2.62243 R49 2.04018 -0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60803 0.00000 0.00000 0.00000 0.00000 2.60803 R51 2.04074 0.00000 0.00000 0.00000 0.00000 2.04074 A1 1.56128 -0.00000 0.00000 -0.00000 -0.00000 1.56128 A2 1.86094 -0.00000 0.00000 -0.00000 -0.00000 1.86094 A3 1.91584 0.00000 0.00000 0.00000 0.00000 1.91584 A4 2.12337 -0.00000 0.00000 -0.00000 -0.00000 2.12337 A5 2.24138 0.00000 0.00000 0.00000 0.00000 2.24138 A6 1.78269 0.00000 0.00000 0.00000 0.00000 1.78269 A7 1.78443 -0.00000 0.00000 -0.00000 -0.00000 1.78443 A8 1.95915 -0.00000 0.00000 0.00000 0.00000 1.95915 A9 2.01394 -0.00000 0.00000 -0.00000 -0.00000 2.01394 A10 2.12032 0.00000 0.00000 0.00000 0.00000 2.12032 A11 2.14890 -0.00000 0.00000 -0.00000 -0.00000 2.14890 A12 1.92785 -0.00000 0.00000 -0.00000 -0.00000 1.92785 A13 2.13772 0.00000 0.00000 -0.00000 -0.00000 2.13772 A14 2.21756 0.00000 0.00000 0.00000 0.00000 2.21756 A15 1.97336 -0.00000 0.00000 -0.00000 -0.00000 1.97336 A16 1.88252 0.00000 0.00000 0.00000 0.00000 1.88252 A17 1.88178 0.00000 0.00000 -0.00000 -0.00000 1.88178 A18 1.92858 0.00000 0.00000 0.00000 0.00000 1.92858 A19 1.89594 0.00000 0.00000 0.00000 0.00000 1.89594 A20 1.90001 -0.00000 0.00000 -0.00000 -0.00000 1.90001 A21 1.91750 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000293 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-1.591662D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901158 8.086272 6.690732 2 9 0 -1.728365 11.014390 3.034132 3 9 0 2.309222 9.219931 -0.088461 4 8 0 1.183019 8.321555 4.465788 5 7 0 1.082114 11.276528 4.991511 6 7 0 2.353310 11.065653 5.388069 7 7 0 2.189132 12.999826 4.228908 8 7 0 -0.473193 7.322544 6.508632 9 7 0 3.562769 4.013017 12.045129 10 6 0 2.973063 12.125773 4.907897 11 6 0 1.006483 12.426891 4.299479 12 6 0 0.044193 10.308589 5.234526 13 6 0 0.064047 9.132851 4.228537 14 6 0 -1.251573 8.307423 4.386446 15 6 0 -1.243549 7.077588 3.477986 16 6 0 -1.419512 7.883124 5.814512 17 6 0 -2.169797 7.365885 8.062210 18 6 0 -0.873573 7.026028 7.791395 19 6 0 2.812869 4.525991 11.325768 20 6 0 0.072003 6.389153 8.713281 21 6 0 -0.186749 6.321718 10.085610 22 6 0 0.705707 5.710457 10.944434 23 6 0 1.886744 5.156835 10.440909 24 6 0 2.159081 5.225054 9.072424 25 6 0 1.257299 5.835975 8.221102 26 6 0 0.181198 9.636754 2.802572 27 6 0 1.215623 9.197566 1.983108 28 6 0 1.303575 9.659252 0.682829 29 6 0 0.394436 10.553034 0.148336 30 6 0 -0.638784 11.002666 0.958325 31 6 0 -0.723225 10.538859 2.255421 32 1 0 4.028638 12.277094 5.059660 33 1 0 0.081400 12.794390 3.887264 34 1 0 1.035045 7.887697 5.321170 35 1 0 -2.084298 8.956783 4.115801 36 1 0 -2.728256 7.215758 8.969669 37 1 0 -1.085759 6.764779 10.490633 38 1 0 0.501018 5.664367 12.004119 39 1 0 3.072640 4.797750 8.685255 40 1 0 1.460758 5.884258 7.161745 41 1 0 1.945479 8.504557 2.369598 42 1 0 0.500676 10.889582 -0.871970 43 1 0 -1.373826 11.707995 0.599935 44 1 0 -0.910512 10.826679 5.195704 45 1 0 0.187960 9.910934 6.236565 46 1 0 -0.383994 6.452766 3.711910 47 1 0 -2.151529 6.493604 3.618081 48 1 0 -1.181207 7.376839 2.433268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829083 0.000000 3 F 8.625004 5.410432 0.000000 4 O 4.656848 4.216297 4.776672 0.000000 5 N 5.378805 3.434944 5.616181 3.003070 0.000000 6 N 6.179246 4.712082 5.779361 3.122540 1.348208 7 N 7.490971 4.551509 5.739486 4.791095 2.185591 8 N 2.551755 5.222771 7.406993 2.813232 4.511610 9 N 9.329701 12.578291 13.263006 9.037318 10.424288 10 C 7.348641 5.181659 5.817920 4.227504 2.074583 11 C 6.311000 3.328011 5.588894 4.112494 1.344604 12 C 3.966650 2.912362 5.886402 2.415820 1.439876 13 C 3.993766 2.859989 4.866710 1.402351 2.492777 14 C 2.842494 3.063291 5.791090 2.435926 3.824628 15 C 3.753245 3.991299 5.470956 2.900248 5.032948 16 C 1.733293 4.198896 7.108839 2.963857 4.295422 17 C 1.713126 6.228003 9.483276 5.008885 5.941148 18 C 2.539031 6.266519 8.776988 4.119178 5.452597 19 C 8.173694 11.466184 12.351978 8.007624 9.417435 20 C 3.976255 7.542339 9.512577 4.796846 6.225619 21 C 4.691147 8.609361 10.869279 6.120296 7.218726 22 C 6.062009 9.830020 11.688132 7.001323 8.158439 23 C 6.750513 10.111395 11.294018 6.797996 8.233711 24 C 6.282121 9.224404 9.995168 5.635788 7.377943 25 C 4.969772 7.914217 9.033633 4.503999 6.329342 26 C 5.198336 2.365994 3.613904 2.345140 2.879576 27 C 6.351738 3.615600 2.342618 2.632899 3.659288 28 C 7.499929 4.069114 1.341349 4.014317 4.607533 29 C 7.729734 3.612056 2.345132 4.923591 4.944966 30 C 6.817930 2.344418 3.600646 4.775942 4.393527 31 C 5.516390 1.357507 4.053282 3.665505 3.359999 32 H 8.261081 6.232196 6.229429 4.908821 3.112520 33 H 6.238707 2.677963 5.791920 4.642684 2.127133 34 H 4.172388 4.758486 5.715110 0.970468 3.405153 35 H 2.838190 2.351689 6.086713 3.346844 4.021722 36 H 2.445658 7.117583 10.556638 6.066779 6.843575 37 H 4.413759 8.606483 11.378528 6.623418 7.436121 38 H 6.758144 10.679587 12.733504 8.021983 9.000594 39 H 7.104841 9.676335 9.854774 5.813069 7.718841 40 H 4.908872 7.316143 8.025714 3.644961 5.824934 41 H 6.506692 4.498666 2.585754 2.238045 3.911988 42 H 8.753598 4.499093 2.583111 5.962551 5.904931 43 H 7.248960 2.555797 4.497688 5.740231 5.050122 44 H 3.702380 2.318731 6.393021 3.345340 2.052953 45 H 3.616394 3.891722 6.706951 2.579132 2.052930 46 H 4.228218 4.803658 5.417881 2.552692 5.201493 47 H 3.541146 4.577944 6.408557 3.896052 5.934569 48 H 4.646238 3.727224 4.683930 3.257790 5.184092 6 7 8 9 10 6 N 0.000000 7 N 2.260892 0.000000 8 N 4.822411 6.672079 0.000000 9 N 9.773378 11.989284 7.608861 0.000000 10 C 1.318526 1.356297 6.124543 10.821490 0.000000 11 C 2.202711 1.316014 5.755358 11.718488 2.080451 12 C 2.434902 3.585358 3.287475 9.919623 3.462243 13 C 3.212625 4.412424 2.960518 9.977618 4.228650 14 C 4.648254 5.820817 2.465671 10.013753 5.718326 15 C 5.700042 6.886225 3.136601 10.290201 6.731168 16 C 4.954244 6.458877 1.300604 8.866873 6.173874 17 C 6.426337 8.089237 2.300858 7.743880 7.684739 18 C 5.701519 7.599851 1.376120 6.844970 7.008464 19 C 8.845036 11.070698 6.467126 1.158867 9.948438 20 C 6.175035 8.263948 2.455389 5.378910 7.470334 21 C 7.143089 9.194722 3.725383 4.819616 8.395247 22 C 7.890876 10.021664 4.864666 3.500805 9.095985 23 C 7.788646 10.009640 5.071725 2.586678 8.964396 24 C 6.908313 9.160111 4.231000 3.503762 8.100973 25 C 6.047880 8.253889 2.852550 4.823023 7.313189 26 C 3.666690 4.168511 4.417994 11.335180 4.292099 27 C 4.046954 4.522003 5.181522 11.559970 4.496374 28 C 5.021871 4.951598 6.523579 12.887428 5.169344 29 C 5.617363 5.085154 7.186251 13.940726 5.637042 30 C 5.345954 4.762612 6.661578 13.763193 5.468631 31 C 4.422224 4.293348 5.338258 12.521771 4.818347 32 H 2.093362 2.143891 6.849348 10.830919 1.077111 33 H 3.225294 2.145101 6.092638 12.481315 3.138543 34 H 3.441178 5.353393 2.001060 8.161750 4.678460 35 H 5.075270 5.883978 3.315424 10.918078 6.020532 36 H 7.312446 8.950473 3.339673 7.700195 8.550512 37 H 7.507388 9.423902 4.067269 5.621162 8.739635 38 H 8.739393 10.821857 5.822286 3.478930 9.910456 39 H 7.118671 9.376229 4.866745 3.484938 8.244893 40 H 5.548823 7.730677 2.497076 5.636261 6.806129 41 H 3.979536 4.870713 4.937482 10.789137 4.540055 42 H 6.530800 5.772605 8.255027 14.950419 6.406850 43 H 6.101669 5.247184 7.413232 14.648383 6.134208 44 H 3.278207 3.907052 3.767491 10.646636 4.105195 45 H 2.596549 4.192450 2.685312 8.939473 3.798377 46 H 5.619704 7.053528 2.930209 9.537917 6.699494 47 H 6.658082 7.845086 3.443725 10.479583 7.723107 48 H 5.901781 6.797168 4.136765 11.234255 6.777472 11 12 13 14 15 11 C 0.000000 12 C 2.507493 0.000000 13 C 3.426940 1.547503 0.000000 14 C 4.698552 2.530398 1.561129 0.000000 15 C 5.861104 3.896547 2.548969 1.529006 0.000000 16 C 5.369040 2.891659 2.505610 1.499202 2.477742 17 C 7.061209 4.642957 4.775905 3.903956 4.685741 18 C 6.700553 4.260877 4.244030 3.657668 4.329554 19 C 10.726415 8.843486 8.896621 8.886682 9.195263 20 C 7.537186 5.240657 5.257458 4.914582 5.441777 21 C 8.495661 6.283430 6.501590 6.128405 6.734157 22 C 9.452850 7.360942 7.564904 7.319999 7.836868 23 C 9.557495 7.552614 7.597663 7.512107 7.872123 24 C 8.716417 6.711522 6.566832 6.564446 6.804962 25 C 7.673474 5.513215 5.313550 5.206446 5.503907 26 C 3.272107 2.526763 1.516911 2.515673 3.005898 27 C 3.979679 3.630198 2.524335 3.557449 3.574422 28 C 4.563798 4.767141 3.792832 4.698191 4.578835 29 C 4.595425 5.104092 4.332911 5.070867 5.084121 30 C 3.987309 4.385670 3.832032 4.403618 4.703262 31 C 3.276390 3.084967 2.547518 3.130451 3.707533 32 H 3.119893 4.447628 5.127866 6.640191 7.571824 33 H 1.077384 2.827669 3.677450 4.707321 5.882587 34 H 4.652843 2.617252 1.920180 2.505694 3.040657 35 H 4.650625 2.758513 2.158494 1.090114 2.155236 36 H 7.931888 5.585997 5.826709 4.937435 5.690521 37 H 8.646813 6.439102 6.792913 6.298281 7.021394 38 H 10.263951 8.222218 8.525315 8.251440 8.816782 39 H 9.039238 7.172751 6.907030 7.035366 7.137422 40 H 7.155765 5.029466 4.594329 4.575014 4.723070 41 H 4.471114 3.882942 2.718491 3.785192 3.665332 42 H 5.418768 6.151035 5.412202 6.114643 6.041170 43 H 4.457500 5.044655 4.676066 5.090825 5.453514 44 H 2.653067 1.086915 2.180420 2.667934 4.137289 45 H 3.279073 1.087603 2.157068 2.840148 4.205571 46 H 6.161885 4.167622 2.765954 2.155793 1.088097 47 H 6.755829 4.689157 3.499580 2.165697 1.088619 48 H 5.811348 4.236014 2.803075 2.164681 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.425409 0.000000 18 C 2.222775 1.367128 0.000000 19 C 7.717340 6.598694 5.686109 0.000000 20 C 3.586005 2.530527 1.466151 4.220048 0.000000 21 C 4.711685 3.019422 2.496238 3.709493 1.398137 22 C 5.962645 4.395017 3.763842 2.447143 2.416661 23 C 6.306150 5.195539 4.258304 1.427813 2.792237 24 C 5.521381 4.933850 3.752537 2.448201 2.416610 25 C 4.140991 3.756442 2.478203 3.711443 1.397559 26 C 3.835267 6.192561 5.728594 10.280587 6.745022 27 C 4.832323 7.195248 6.543433 10.566935 7.381753 28 C 6.074866 8.472255 7.887049 11.912199 8.757767 29 C 6.521072 8.908569 8.512577 12.927067 9.528911 30 C 5.824399 8.126214 7.909464 12.702170 9.051468 31 C 4.494983 6.773414 6.558170 11.442454 7.717280 32 H 7.039823 8.459070 7.685554 10.041007 7.979459 33 H 5.485213 7.208796 7.030521 11.452454 8.019826 34 H 2.503648 4.249305 3.238411 7.107526 3.831383 35 H 2.116673 4.255868 4.324773 9.777413 5.690271 36 H 3.480403 1.076056 2.205488 6.594704 2.930949 37 H 4.819564 2.726482 2.720140 4.572628 2.154180 38 H 6.850004 5.056388 4.635803 2.664716 3.396908 39 H 6.159556 5.870830 4.619178 2.667142 3.396641 40 H 3.755856 4.023305 2.673798 4.583905 2.142620 41 H 4.855592 7.116031 6.287208 9.838412 6.944578 42 H 7.578585 9.968322 9.584858 13.950855 10.597862 43 H 6.467112 8.670238 8.595822 13.570302 9.808511 44 H 3.050659 4.666878 4.602600 9.546724 5.747202 45 H 2.621851 3.920365 3.444855 7.860518 4.307030 46 H 2.745752 4.790406 4.148555 8.479578 5.022519 47 H 2.700171 4.528962 4.396953 9.376843 5.560222 48 H 3.427233 5.715105 5.378404 10.156601 6.479555 21 22 23 24 25 21 C 0.000000 22 C 1.381194 0.000000 23 C 2.404696 1.398172 0.000000 24 C 2.780672 2.419160 1.396986 0.000000 25 C 2.407823 2.781465 2.405197 1.382456 0.000000 26 C 8.010462 9.054327 9.017912 7.917459 6.705549 27 C 8.711354 9.629398 9.397462 8.181037 7.086226 28 C 10.088235 11.011402 10.762525 9.527817 8.452523 29 C 10.816249 11.836519 11.716782 10.542328 9.389607 30 C 10.267568 11.381454 11.422409 10.346374 9.112505 31 C 8.909767 10.042622 10.138063 9.111298 7.850411 32 H 8.859807 9.423012 9.178433 8.326391 7.691753 33 H 8.965874 10.018759 10.224567 9.407311 8.281572 34 H 5.161876 6.039034 5.864701 4.735507 3.559293 35 H 6.795799 8.059342 8.379485 7.516660 6.144852 36 H 2.916143 4.237656 5.263263 5.278212 4.283550 37 H 1.081002 2.127647 3.379901 3.861484 3.391662 38 H 2.141450 1.080256 2.149756 3.396616 3.861687 39 H 3.860971 3.396955 2.148863 1.080315 2.142152 40 H 3.384470 3.861223 3.385782 2.138434 1.079798 41 H 8.297471 9.103398 8.738235 7.465162 6.468000 42 H 11.891447 12.903209 12.758009 11.564089 10.430503 43 H 10.972655 12.136868 12.263513 11.238016 9.974247 44 H 6.688026 7.863574 8.214861 7.471918 6.225718 45 H 5.276175 6.330568 6.569918 5.821072 4.656948 46 H 6.378098 7.351726 7.219080 6.058846 4.838087 47 H 6.761571 7.902694 8.040247 7.066855 5.765447 48 H 7.788490 8.875654 8.857937 7.737319 6.466807 26 27 28 29 30 26 C 0.000000 27 C 1.390843 0.000000 28 C 2.398656 1.382612 0.000000 29 C 2.816027 2.424465 1.382412 0.000000 30 C 2.437075 2.783414 2.377692 1.387730 0.000000 31 C 1.389658 2.373258 2.711950 2.385199 1.380110 32 H 5.183496 5.182829 5.782362 6.348300 6.342708 33 H 3.340236 4.224856 4.646634 4.370498 3.508222 34 H 3.183016 3.590407 4.972396 5.854282 5.615973 35 H 2.705439 3.936474 4.874058 4.942966 4.030483 36 H 7.235968 8.264005 9.534046 9.935015 9.104295 37 H 8.304198 9.142909 10.501424 11.113279 10.441473 38 H 10.027493 10.649639 12.032240 12.824586 12.320964 39 H 8.147537 8.229560 9.529040 10.638376 10.582112 40 H 5.892444 6.152754 7.500109 8.492492 8.311955 41 H 2.140567 1.078112 2.142557 3.396468 3.861432 42 H 3.895370 3.394929 2.139103 1.079619 2.158967 43 H 3.399962 3.862727 3.372343 2.159775 1.079916 44 H 2.887010 4.182729 5.160533 5.220507 4.249728 45 H 3.444928 4.433608 5.670267 6.125477 5.453000 46 H 3.359184 3.616830 4.722793 5.487915 5.324353 47 H 3.998257 4.617603 5.529446 5.916083 5.449251 48 H 2.664536 3.043434 3.800998 4.218030 3.951747 31 32 33 34 35 31 C 0.000000 32 H 5.784930 0.000000 33 H 2.897888 4.150035 0.000000 34 H 4.418031 5.319473 5.200112 0.000000 35 H 2.795799 7.020208 4.412449 3.510863 0.000000 36 H 7.755274 9.303811 8.052711 5.284456 5.196719 37 H 9.066081 9.275675 9.017924 5.699307 6.814723 38 H 10.967979 10.217523 10.811876 7.063298 8.930254 39 H 9.418688 8.366568 9.793594 5.001663 8.048073 40 H 7.106836 7.202855 7.770121 2.753673 5.593354 41 H 3.357589 5.080160 4.917394 3.149792 4.415068 42 H 3.376613 7.039598 5.143383 6.903032 5.941015 43 H 2.128566 7.028487 3.755591 6.533559 4.520536 44 H 2.960267 5.149505 2.562770 3.526832 2.457738 45 H 4.132077 4.662041 3.720873 2.376760 3.251338 46 H 4.351160 7.430380 6.361096 2.581166 3.053565 47 H 4.501220 8.586115 6.690167 3.872759 2.513861 48 H 3.199961 7.619247 5.749621 3.675967 2.478450 36 37 38 39 40 36 H 0.000000 37 H 2.283530 0.000000 38 H 4.694988 2.453448 0.000000 39 H 6.291109 4.941749 4.287088 0.000000 40 H 4.752822 4.282705 4.941461 2.469766 0.000000 41 H 8.189367 8.841179 10.147765 7.409348 5.483211 42 H 10.990034 12.191781 13.895918 11.621788 9.513969 43 H 9.595161 11.060934 13.042081 11.528006 9.219985 44 H 5.530440 6.675779 8.660046 8.024366 5.823724 45 H 4.820596 5.442218 7.169101 6.360983 4.323203 46 H 5.807043 6.822090 8.376488 6.278659 3.953185 47 H 5.430803 6.959984 8.834550 7.472892 5.096810 48 H 6.718917 8.081142 9.867301 7.989634 5.618387 41 42 43 44 45 41 H 0.000000 42 H 4.275928 0.000000 43 H 4.940800 2.519933 0.000000 44 H 4.640669 6.229934 4.702389 0.000000 45 H 4.474394 7.182397 6.118840 1.768791 0.000000 46 H 3.382025 6.440492 6.187211 4.648654 4.319715 47 H 4.731607 6.820511 6.074858 4.775412 4.899776 48 H 3.324450 5.108101 4.707135 4.427836 4.770883 46 47 48 46 H 0.000000 47 H 1.770494 0.000000 48 H 1.767593 1.767883 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393421 0.0703520 0.0656438 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.7055041288 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.6656815831 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65150.chk" B after Tr= -0.000024 -0.000015 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= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3082 781. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2812 839. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54787844 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 -0.000000256 0.000000570 -0.000000590 2 9 0.000001019 0.000001044 0.000000248 3 9 0.000001043 0.000000751 0.000000420 4 8 0.000000148 -0.000000056 0.000000169 5 7 0.000000671 0.000000068 0.000000624 6 7 0.000000741 -0.000000444 0.000001085 7 7 0.000001144 -0.000000123 0.000001360 8 7 -0.000000536 -0.000000010 -0.000000335 9 7 -0.000002096 -0.000002326 -0.000000504 10 6 0.000001017 -0.000000645 0.000001033 11 6 0.000001105 0.000000002 0.000000992 12 6 0.000000458 -0.000000013 0.000000309 13 6 0.000000282 0.000000492 0.000000100 14 6 0.000000192 0.000000667 -0.000000288 15 6 -0.000000083 0.000000840 -0.000000514 16 6 -0.000000286 0.000000296 -0.000000496 17 6 -0.000000615 -0.000000000 -0.000000626 18 6 -0.000000700 -0.000000273 -0.000000440 19 6 -0.000001879 -0.000001881 -0.000000569 20 6 -0.000001023 -0.000000640 -0.000000527 21 6 -0.000001230 -0.000000901 -0.000000650 22 6 -0.000001527 -0.000001289 -0.000000608 23 6 -0.000001576 -0.000001526 -0.000000503 24 6 -0.000001462 -0.000001236 -0.000000559 25 6 -0.000001063 -0.000000891 -0.000000398 26 6 0.000000706 0.000000638 0.000000156 27 6 0.000000693 0.000000533 0.000000335 28 6 0.000000915 0.000000880 0.000000410 29 6 0.000001365 0.000001176 0.000000432 30 6 0.000001278 0.000001231 0.000000487 31 6 0.000000933 0.000000995 0.000000267 32 1 0.000001008 -0.000000811 0.000001412 33 1 0.000001392 0.000000437 0.000000947 34 1 -0.000000124 -0.000000121 -0.000000084 35 1 0.000000294 0.000000901 -0.000000259 36 1 -0.000000830 -0.000000057 -0.000000744 37 1 -0.000001188 -0.000000750 -0.000000601 38 1 -0.000001692 -0.000001506 -0.000000593 39 1 -0.000001407 -0.000001424 -0.000000417 40 1 -0.000000917 -0.000000681 -0.000000418 41 1 0.000000450 0.000000329 0.000000246 42 1 0.000001547 0.000001384 0.000000557 43 1 0.000001509 0.000001520 0.000000469 44 1 0.000000624 0.000000357 0.000000305 45 1 0.000000233 -0.000000141 0.000000290 46 1 -0.000000257 0.000000571 -0.000000589 47 1 -0.000000226 0.000001032 -0.000000838 48 1 0.000000205 0.000001032 -0.000000501 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002326 RMS 0.000000861 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 0.000000042 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 52 DE= -3.46D-11 DEPred=-1.59D-11 R= 2.17D+00 Trust test= 2.17D+00 RLast= 1.30D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 0 1 1 -1 0 0 Eigenvalues --- 0.00163 0.00223 0.00296 0.00370 0.00692 Eigenvalues --- 0.00865 0.01128 0.01355 0.01696 0.01755 Eigenvalues --- 0.01832 0.01867 0.01934 0.02111 0.02124 Eigenvalues --- 0.02183 0.02192 0.02220 0.02230 0.02236 Eigenvalues --- 0.02245 0.02257 0.02267 0.02274 0.02282 Eigenvalues --- 0.02300 0.02310 0.02317 0.02333 0.02399 Eigenvalues --- 0.02501 0.02595 0.02656 0.03755 0.04553 Eigenvalues --- 0.04849 0.05008 0.05373 0.05455 0.05608 Eigenvalues --- 0.05707 0.06000 0.06430 0.06729 0.07249 Eigenvalues --- 0.07563 0.08141 0.08279 0.09519 0.12785 Eigenvalues --- 0.15503 0.15720 0.15874 0.15939 0.15987 Eigenvalues --- 0.15999 0.16000 0.16001 0.16006 0.16009 Eigenvalues --- 0.16031 0.16080 0.16284 0.16694 0.17090 Eigenvalues --- 0.19018 0.19650 0.20866 0.22052 0.22227 Eigenvalues --- 0.22749 0.23000 0.23137 0.23724 0.24022 Eigenvalues --- 0.24448 0.24629 0.24875 0.25000 0.25022 Eigenvalues --- 0.25369 0.25758 0.25989 0.26118 0.27251 Eigenvalues --- 0.29577 0.29754 0.30557 0.30954 0.32527 Eigenvalues --- 0.33734 0.34612 0.34728 0.34986 0.35051 Eigenvalues --- 0.35130 0.35261 0.35482 0.35853 0.35950 Eigenvalues --- 0.35991 0.36024 0.36028 0.36046 0.36195 Eigenvalues --- 0.36470 0.36508 0.36760 0.37275 0.38171 Eigenvalues --- 0.39220 0.41117 0.41416 0.42684 0.42915 Eigenvalues --- 0.43428 0.44209 0.46124 0.46435 0.47125 Eigenvalues --- 0.47228 0.47487 0.47907 0.48129 0.48438 Eigenvalues --- 0.48861 0.50091 0.50612 0.52632 0.53012 Eigenvalues --- 0.53095 0.54194 0.54689 0.56300 0.60623 Eigenvalues --- 0.65102 0.68663 1.28903 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-3.78764196D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.62728647D-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 3.27545 -0.00000 0.00000 -0.00000 -0.00000 3.27545 R2 3.23734 0.00000 0.00000 0.00000 0.00000 3.23734 R3 2.56532 -0.00000 0.00000 -0.00000 -0.00000 2.56532 R4 2.53478 0.00000 0.00000 0.00000 0.00000 2.53478 R5 2.65006 0.00000 0.00000 -0.00000 -0.00000 2.65006 R6 1.83392 -0.00000 0.00000 -0.00000 -0.00000 1.83392 R7 2.54774 0.00000 0.00000 0.00000 0.00000 2.54775 R8 2.54093 -0.00000 0.00000 -0.00000 -0.00000 2.54093 R9 2.72097 0.00000 0.00000 -0.00000 -0.00000 2.72097 R10 2.49165 0.00000 0.00000 0.00000 0.00000 2.49165 R11 2.56303 0.00000 0.00000 -0.00000 -0.00000 2.56303 R12 2.48691 -0.00000 0.00000 -0.00000 -0.00000 2.48691 R13 2.45779 -0.00000 0.00000 0.00000 0.00000 2.45779 R14 2.60049 -0.00000 0.00000 -0.00000 -0.00000 2.60049 R15 2.18994 0.00000 0.00000 0.00000 0.00000 2.18994 R16 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R17 2.03596 -0.00000 0.00000 -0.00000 -0.00000 2.03596 R18 2.92436 -0.00000 0.00000 -0.00000 -0.00000 2.92436 R19 2.05397 -0.00000 0.00000 -0.00000 -0.00000 2.05397 R20 2.05527 0.00000 0.00000 0.00000 0.00000 2.05527 R21 2.95011 0.00000 0.00000 0.00000 0.00000 2.95011 R22 2.86655 0.00000 0.00000 0.00000 0.00000 2.86655 R23 2.88940 0.00000 0.00000 -0.00000 -0.00000 2.88940 R24 2.83308 0.00000 0.00000 -0.00000 -0.00000 2.83308 R25 2.06002 0.00000 0.00000 -0.00000 -0.00000 2.06002 R26 2.05621 -0.00000 0.00000 -0.00000 -0.00000 2.05621 R27 2.05719 -0.00000 0.00000 -0.00000 -0.00000 2.05719 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58350 -0.00000 0.00000 -0.00000 -0.00000 2.58350 R30 2.03345 0.00000 0.00000 0.00000 0.00000 2.03345 R31 2.77062 -0.00000 0.00000 -0.00000 -0.00000 2.77062 R32 2.69817 -0.00000 0.00000 0.00000 0.00000 2.69818 R33 2.64210 -0.00000 0.00000 -0.00000 -0.00000 2.64210 R34 2.64100 -0.00000 0.00000 -0.00000 -0.00000 2.64100 R35 2.61008 -0.00000 0.00000 0.00000 0.00000 2.61008 R36 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 R37 2.64216 0.00000 0.00000 -0.00000 -0.00000 2.64216 R38 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R39 2.63992 0.00000 0.00000 0.00000 0.00000 2.63992 R40 2.61246 -0.00000 0.00000 -0.00000 -0.00000 2.61246 R41 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R42 2.04052 -0.00000 0.00000 0.00000 0.00000 2.04052 R43 2.62831 -0.00000 0.00000 -0.00000 -0.00000 2.62831 R44 2.62607 -0.00000 0.00000 0.00000 0.00000 2.62607 R45 2.61276 0.00000 0.00000 0.00000 0.00000 2.61276 R46 2.03734 -0.00000 0.00000 -0.00000 -0.00000 2.03734 R47 2.61238 -0.00000 0.00000 -0.00000 -0.00000 2.61238 R48 2.62243 0.00000 0.00000 0.00000 0.00000 2.62243 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60803 -0.00000 0.00000 -0.00000 -0.00000 2.60803 R51 2.04074 0.00000 0.00000 0.00000 0.00000 2.04075 A1 1.56128 0.00000 0.00000 0.00000 0.00000 1.56128 A2 1.86094 0.00000 0.00000 0.00000 0.00000 1.86094 A3 1.91584 0.00000 0.00000 -0.00000 -0.00000 1.91584 A4 2.12337 0.00000 0.00000 0.00000 0.00000 2.12337 A5 2.24138 -0.00000 0.00000 -0.00000 -0.00000 2.24138 A6 1.78269 -0.00000 0.00000 -0.00000 -0.00000 1.78269 A7 1.78443 0.00000 0.00000 -0.00000 -0.00000 1.78443 A8 1.95915 0.00000 0.00000 -0.00000 -0.00000 1.95915 A9 2.01394 -0.00000 0.00000 0.00000 0.00000 2.01394 A10 2.12032 0.00000 0.00000 -0.00000 -0.00000 2.12032 A11 2.14890 -0.00000 0.00000 0.00000 0.00000 2.14890 A12 1.92785 0.00000 0.00000 0.00000 0.00000 1.92785 A13 2.13772 0.00000 0.00000 0.00000 0.00000 2.13772 A14 2.21756 -0.00000 0.00000 -0.00000 -0.00000 2.21756 A15 1.97336 0.00000 0.00000 0.00000 0.00000 1.97336 A16 1.88252 -0.00000 0.00000 -0.00000 -0.00000 1.88252 A17 1.88178 -0.00000 0.00000 0.00000 0.00000 1.88178 A18 1.92858 -0.00000 0.00000 -0.00000 -0.00000 1.92858 A19 1.89594 -0.00000 0.00000 -0.00000 -0.00000 1.89594 A20 1.90001 0.00000 0.00000 -0.00000 -0.00000 1.90001 A21 1.91750 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-0.00000 -0.00000 -0.00302 D121 3.11986 -0.00000 0.00000 -0.00000 -0.00000 3.11986 D122 0.00151 -0.00000 0.00000 0.00000 0.00000 0.00151 D123 -0.01739 -0.00000 0.00000 -0.00000 -0.00000 -0.01739 D124 -3.13574 0.00000 0.00000 0.00000 0.00000 -3.13574 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000327 0.000006 NO RMS Displacement 0.000052 0.000004 NO Predicted change in Energy=-2.528001D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901141 8.086294 6.690735 2 9 0 -1.728374 11.014371 3.034125 3 9 0 2.309248 9.219959 -0.088450 4 8 0 1.183030 8.321565 4.465793 5 7 0 1.082090 11.276541 4.991514 6 7 0 2.353289 11.065681 5.388071 7 7 0 2.189085 12.999854 4.228913 8 7 0 -0.473188 7.322530 6.508625 9 7 0 3.562745 4.012971 12.045124 10 6 0 2.973028 12.125809 4.907899 11 6 0 1.006444 12.426904 4.299485 12 6 0 0.044181 10.308587 5.234527 13 6 0 0.064052 9.132851 4.228537 14 6 0 -1.251562 8.307411 4.386440 15 6 0 -1.243520 7.077572 3.477985 16 6 0 -1.419504 7.883117 5.814507 17 6 0 -2.169781 7.365910 8.062215 18 6 0 -0.873564 7.026032 7.791393 19 6 0 2.812852 4.525956 11.325764 20 6 0 0.072008 6.389150 8.713279 21 6 0 -0.186704 6.321796 10.085620 22 6 0 0.705745 5.710526 10.944444 23 6 0 1.886734 5.156812 10.440905 24 6 0 2.159031 5.224952 9.072408 25 6 0 1.257256 5.835883 8.221086 26 6 0 0.181204 9.636756 2.802573 27 6 0 1.215638 9.197580 1.983114 28 6 0 1.303592 9.659268 0.682836 29 6 0 0.394446 10.553041 0.148339 30 6 0 -0.638783 11.002661 0.958324 31 6 0 -0.723226 10.538852 2.255418 32 1 0 4.028601 12.277144 5.059661 33 1 0 0.081356 12.794393 3.887271 34 1 0 1.035054 7.887701 5.321172 35 1 0 -2.084291 8.956762 4.115787 36 1 0 -2.728235 7.215793 8.969679 37 1 0 -1.085674 6.764933 10.490650 38 1 0 0.501090 5.664499 12.004137 39 1 0 3.072554 4.797577 8.685230 40 1 0 1.460683 5.884106 7.161721 41 1 0 1.945500 8.504579 2.369607 42 1 0 0.500688 10.889592 -0.871966 43 1 0 -1.373830 11.707983 0.599932 44 1 0 -0.910530 10.826666 5.195703 45 1 0 0.187951 9.910933 6.236566 46 1 0 -0.383965 6.452755 3.711922 47 1 0 -2.151498 6.493584 3.618070 48 1 0 -1.181166 7.376819 2.433266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829059 0.000000 3 F 8.625004 5.410432 0.000000 4 O 4.656842 4.216297 4.776673 0.000000 5 N 5.378769 3.434940 5.616180 3.003074 0.000000 6 N 6.179217 4.712077 5.779352 3.122544 1.348209 7 N 7.490931 4.551500 5.739483 4.791101 2.185591 8 N 2.551755 5.222771 7.406996 2.813235 4.511620 9 N 9.329698 12.578301 13.263016 9.037327 10.424323 10 C 7.348608 5.181651 5.817909 4.227508 2.074583 11 C 6.310957 3.328005 5.588897 4.112499 1.344604 12 C 3.966617 2.912362 5.886401 2.415820 1.439876 13 C 3.993753 2.859988 4.866710 1.402351 2.492778 14 C 2.842495 3.063289 5.791092 2.435926 3.824628 15 C 3.753265 3.991302 5.470963 2.900246 5.032949 16 C 1.733293 4.198890 7.108842 2.963858 4.295418 17 C 1.713126 6.227985 9.483277 5.008879 5.941120 18 C 2.539030 6.266511 8.776989 4.119175 5.452590 19 C 8.173691 11.466191 12.351986 8.007632 9.417465 20 C 3.976254 7.542336 9.512579 4.796846 6.225623 21 C 4.691147 8.609331 10.869260 6.120269 7.218673 22 C 6.062008 9.829998 11.688117 7.001303 8.158402 23 C 6.750510 10.111399 11.294024 6.798001 8.233735 24 C 6.282117 9.224433 9.995197 5.635822 7.378024 25 C 4.969768 7.914247 9.033662 4.504037 6.329422 26 C 5.198325 2.365994 3.613904 2.345141 2.879575 27 C 6.351734 3.615600 2.342618 2.632900 3.659287 28 C 7.499925 4.069113 1.341349 4.014318 4.607531 29 C 7.729727 3.612056 2.345132 4.923592 4.944962 30 C 6.817917 2.344418 3.600646 4.775942 4.393522 31 C 5.516374 1.357507 4.053282 3.665506 3.359995 32 H 8.261050 6.232187 6.229414 4.908825 3.112520 33 H 6.238661 2.677958 5.791929 4.642690 2.127133 34 H 4.172382 4.758486 5.715111 0.970468 3.405161 35 H 2.838189 2.351686 6.086712 3.346845 4.021721 36 H 2.445660 7.117564 10.556638 6.066772 6.843541 37 H 4.413759 8.606425 11.378488 6.623369 7.436013 38 H 6.758144 10.679549 12.733475 8.021950 9.000526 39 H 7.104836 9.676385 9.854824 5.813126 7.718968 40 H 4.908866 7.316198 8.025768 3.645041 5.825073 41 H 6.506692 4.498666 2.585754 2.238046 3.911988 42 H 8.753592 4.499093 2.583111 5.962552 5.904926 43 H 7.248944 2.555797 4.497688 5.740231 5.050117 44 H 3.702336 2.318733 6.393023 3.345339 2.052952 45 H 3.616361 3.891723 6.706949 2.579130 2.052930 46 H 4.228232 4.803664 5.417900 2.552693 5.201498 47 H 3.541180 4.577941 6.408562 3.896053 5.934569 48 H 4.646258 3.727232 4.683930 3.257780 5.184090 6 7 8 9 10 6 N 0.000000 7 N 2.260892 0.000000 8 N 4.822427 6.672091 0.000000 9 N 9.773426 11.989335 7.608860 0.000000 10 C 1.318526 1.356297 6.124559 10.821547 0.000000 11 C 2.202711 1.316014 5.755367 11.718526 2.080451 12 C 2.434902 3.585358 3.287482 9.919642 3.462243 13 C 3.212625 4.412424 2.960522 9.977627 4.228649 14 C 4.648255 5.820816 2.465670 10.013751 5.718325 15 C 5.700042 6.886225 3.136590 10.290181 6.731168 16 C 4.954244 6.458872 1.300605 8.866872 6.173873 17 C 6.426315 8.089206 2.300859 7.743876 7.684714 18 C 5.701518 7.599845 1.376120 6.844969 7.008462 19 C 8.845078 11.070742 6.467125 1.158867 9.948488 20 C 6.175046 8.263955 2.455389 5.378909 7.470347 21 C 7.143037 9.194664 3.725376 4.819616 8.395192 22 C 7.890841 10.021624 4.864661 3.500805 9.095949 23 C 7.788680 10.009673 5.071724 2.586678 8.964435 24 C 6.908416 9.160211 4.231004 3.503762 8.101084 25 C 6.047980 8.253983 2.852557 4.823023 7.313293 26 C 3.666685 4.168508 4.417997 11.335189 4.292093 27 C 4.046947 4.522002 5.181525 11.559979 4.496366 28 C 5.021862 4.951593 6.523582 12.887437 5.169333 29 C 5.617353 5.085146 7.186253 13.940736 5.637029 30 C 5.345945 4.762602 6.661579 13.763203 5.468618 31 C 4.422217 4.293340 5.338260 12.521781 4.818338 32 H 2.093362 2.143891 6.849365 10.830986 1.077111 33 H 3.225294 2.145101 6.092644 12.481346 3.138543 34 H 3.441188 5.353403 2.001064 8.161757 4.678471 35 H 5.075270 5.883973 3.315425 10.918080 6.020530 36 H 7.312418 8.950434 3.339673 7.700186 8.550480 37 H 7.507277 9.423780 4.067256 5.621164 8.739516 38 H 8.739322 10.821778 5.822280 3.478930 9.910379 39 H 7.118830 9.376387 4.866753 3.484936 8.245067 40 H 5.548991 7.730834 2.497089 5.636261 6.806302 41 H 3.979531 4.870714 4.937485 10.789145 4.540050 42 H 6.530788 5.772595 8.255029 14.950429 6.406835 43 H 6.101659 5.247171 7.413233 14.648393 6.134194 44 H 3.278208 3.907051 3.767493 10.646651 4.105195 45 H 2.596551 4.192450 2.685322 8.939493 3.798379 46 H 5.619708 7.053536 2.930190 9.537888 6.699500 47 H 6.658084 7.845084 3.443716 10.479563 7.723107 48 H 5.901775 6.797166 4.136753 11.234232 6.777466 11 12 13 14 15 11 C 0.000000 12 C 2.507492 0.000000 13 C 3.426941 1.547503 0.000000 14 C 4.698550 2.530397 1.561129 0.000000 15 C 5.861105 3.896547 2.548969 1.529006 0.000000 16 C 5.369033 2.891653 2.505608 1.499202 2.477743 17 C 7.061175 4.642930 4.775895 3.903956 4.685752 18 C 6.700543 4.260868 4.244025 3.657666 4.329552 19 C 10.726448 8.843502 8.896629 8.886680 9.195245 20 C 7.537189 5.240656 5.257458 4.914580 5.441769 21 C 8.495604 6.283384 6.501563 6.128396 6.734159 22 C 9.452810 7.360909 7.564884 7.319992 7.836865 23 C 9.557519 7.552626 7.597668 7.512105 7.872107 24 C 8.716500 6.711578 6.566864 6.564450 6.804934 25 C 7.673553 5.513272 5.313584 5.206451 5.503879 26 C 3.272108 2.526763 1.516911 2.515673 3.005902 27 C 3.979682 3.630198 2.524335 3.557450 3.574427 28 C 4.563799 4.767140 3.792832 4.698193 4.578842 29 C 4.595423 5.104091 4.332911 5.070867 5.084128 30 C 3.987305 4.385669 3.832032 4.403618 4.703268 31 C 3.276386 3.084967 2.547517 3.130451 3.707538 32 H 3.119893 4.447628 5.127865 6.640191 7.571823 33 H 1.077384 2.827669 3.677452 4.707319 5.882590 34 H 4.652851 2.617256 1.920181 2.505693 3.040650 35 H 4.650621 2.758515 2.158494 1.090113 2.155236 36 H 7.931848 5.585967 5.826697 4.937436 5.690535 37 H 8.646698 6.439012 6.792860 6.298264 7.021405 38 H 10.263877 8.222162 8.525281 8.251430 8.816786 39 H 9.039369 7.172840 6.907083 7.035375 7.137385 40 H 7.155901 5.029571 4.594397 4.575026 4.723027 41 H 4.471118 3.882941 2.718491 3.785194 3.665337 42 H 5.418766 6.151034 5.412202 6.114644 6.041178 43 H 4.457494 5.044655 4.676066 5.090824 5.453520 44 H 2.653065 1.086915 2.180419 2.667931 4.137287 45 H 3.279073 1.087603 2.157068 2.840150 4.205570 46 H 6.161892 4.167622 2.765958 2.155793 1.088097 47 H 6.755828 4.689156 3.499580 2.165697 1.088619 48 H 5.811348 4.236013 2.803072 2.164681 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.425410 0.000000 18 C 2.222774 1.367128 0.000000 19 C 7.717339 6.598690 5.686107 0.000000 20 C 3.586004 2.530526 1.466151 4.220047 0.000000 21 C 4.711679 3.019425 2.496237 3.709493 1.398137 22 C 5.962641 4.395018 3.763841 2.447143 2.416661 23 C 6.306148 5.195536 4.258302 1.427813 2.792236 24 C 5.521384 4.933843 3.752536 2.448201 2.416609 25 C 4.140995 3.756435 2.478202 3.711443 1.397559 26 C 3.835266 6.192553 5.728590 10.280595 6.745021 27 C 4.832325 7.195245 6.543432 10.566942 7.381754 28 C 6.074868 8.472252 7.887049 11.912207 8.757767 29 C 6.521071 8.908563 8.512574 12.927075 9.528911 30 C 5.824397 8.126204 7.909459 12.702177 9.051466 31 C 4.494980 6.773402 6.558165 11.442462 7.717278 32 H 7.039824 8.459048 7.685556 10.041066 7.979475 33 H 5.485203 7.208759 7.030508 11.452480 8.019824 34 H 2.503649 4.249300 3.238409 7.107532 3.831384 35 H 2.116673 4.255869 4.324773 9.777414 5.690272 36 H 3.480404 1.076056 2.205487 6.594696 2.930946 37 H 4.819553 2.726491 2.720137 4.572629 2.154179 38 H 6.849998 5.056392 4.635802 2.664716 3.396907 39 H 6.159561 5.870822 4.619177 2.667141 3.396641 40 H 3.755863 4.023294 2.673797 4.583905 2.142620 41 H 4.855595 7.116031 6.287208 9.838419 6.944580 42 H 7.578585 9.968317 9.584856 13.950863 10.597862 43 H 6.467108 8.670226 8.595816 13.570310 9.808509 44 H 3.050648 4.666844 4.602586 9.546736 5.747196 45 H 2.621848 3.920336 3.444845 7.860535 4.307030 46 H 2.745749 4.790411 4.148546 8.479551 5.022502 47 H 2.700176 4.528986 4.396958 9.376826 5.560219 48 H 3.427234 5.715116 5.378401 10.156579 6.479544 21 22 23 24 25 21 C 0.000000 22 C 1.381194 0.000000 23 C 2.404696 1.398172 0.000000 24 C 2.780673 2.419161 1.396987 0.000000 25 C 2.407824 2.781466 2.405197 1.382456 0.000000 26 C 8.010436 9.054307 9.017918 7.917490 6.705581 27 C 8.711331 9.629380 9.397468 8.181067 7.086257 28 C 10.088213 11.011384 10.762531 9.527847 8.452553 29 C 10.816224 11.836500 11.716788 10.542358 9.389636 30 C 10.267541 11.381434 11.422414 10.346403 9.112534 31 C 8.909740 10.042602 10.138068 9.111328 7.850441 32 H 8.859753 9.422978 9.178480 8.326515 7.691866 33 H 8.965818 10.018719 10.224585 9.407382 8.281640 34 H 5.161851 6.039016 5.864706 4.735539 3.559330 35 H 6.795792 8.059337 8.379485 7.516667 6.144860 36 H 2.916151 4.237658 5.263255 5.278198 4.283537 37 H 1.081002 2.127648 3.379902 3.861484 3.391662 38 H 2.141451 1.080256 2.149756 3.396617 3.861688 39 H 3.860971 3.396955 2.148863 1.080315 2.142152 40 H 3.384470 3.861224 3.385783 2.138434 1.079798 41 H 8.297450 9.103381 8.738240 7.465192 6.468031 42 H 11.891423 12.903190 12.758015 11.564119 10.430531 43 H 10.972627 12.136847 12.263518 11.238046 9.974276 44 H 6.687978 7.863539 8.214869 7.471964 6.225765 45 H 5.276124 6.330533 6.569931 5.821132 4.657013 46 H 6.378094 7.351717 7.219055 6.058807 4.838047 47 H 6.761592 7.902706 8.040233 7.066817 5.765408 48 H 7.788487 8.875647 8.857918 7.737290 6.466780 26 27 28 29 30 26 C 0.000000 27 C 1.390842 0.000000 28 C 2.398655 1.382612 0.000000 29 C 2.816027 2.424465 1.382412 0.000000 30 C 2.437074 2.783414 2.377692 1.387731 0.000000 31 C 1.389658 2.373258 2.711950 2.385199 1.380110 32 H 5.183489 5.182819 5.782348 6.348282 6.342692 33 H 3.340241 4.224864 4.646641 4.370503 3.508224 34 H 3.183017 3.590408 4.972397 5.854282 5.615974 35 H 2.705437 3.936473 4.874056 4.942963 4.030480 36 H 7.235959 8.264001 9.534043 9.935009 9.104284 37 H 8.304147 9.142864 10.501380 11.113231 10.441422 38 H 10.027459 10.649608 12.032209 12.824553 12.320929 39 H 8.147589 8.229612 9.529091 10.638427 10.582163 40 H 5.892505 6.152814 7.500165 8.492546 8.312009 41 H 2.140566 1.078112 2.142557 3.396468 3.861432 42 H 3.895370 3.394929 2.139103 1.079619 2.158967 43 H 3.399962 3.862728 3.372343 2.159775 1.079916 44 H 2.887012 4.182731 5.160535 5.220509 4.249730 45 H 3.444928 4.433606 5.670265 6.125475 5.452999 46 H 3.359195 3.616846 4.722811 5.487932 5.324367 47 H 3.998258 4.617606 5.529449 5.916085 5.449251 48 H 2.664537 3.043432 3.801000 4.218037 3.951755 31 32 33 34 35 31 C 0.000000 32 H 5.784920 0.000000 33 H 2.897889 4.150035 0.000000 34 H 4.418031 5.319485 5.200119 0.000000 35 H 2.795797 7.020206 4.412444 3.510863 0.000000 36 H 7.755261 9.303782 8.052668 5.284450 5.196721 37 H 9.066028 9.275554 9.017813 5.699262 6.814707 38 H 10.967944 10.217444 10.811803 7.063269 8.930245 39 H 9.418740 8.366762 9.793710 5.001715 8.048085 40 H 7.106892 7.203040 7.770240 2.753756 5.593368 41 H 3.357589 5.080153 4.917403 3.149792 4.415068 42 H 3.376613 7.039579 5.143388 6.903033 5.941012 43 H 2.128565 7.028470 3.755590 6.533559 4.520532 44 H 2.960269 5.149506 2.562769 3.526833 2.457738 45 H 4.132077 4.662044 3.720872 2.376762 3.251343 46 H 4.351171 7.430386 6.361104 2.581157 3.053565 47 H 4.501219 8.586115 6.690165 3.872756 2.513858 48 H 3.199968 7.619239 5.749627 3.675953 2.478453 36 37 38 39 40 36 H 0.000000 37 H 2.283558 0.000000 38 H 4.694997 2.453451 0.000000 39 H 6.291092 4.941749 4.287088 0.000000 40 H 4.752803 4.282704 4.941461 2.469768 0.000000 41 H 8.189366 8.841138 10.147736 7.409400 5.483273 42 H 10.990028 12.191734 13.895886 11.621839 9.514022 43 H 9.595148 11.060880 13.042045 11.528057 9.220037 44 H 5.530403 6.675688 8.659990 8.024442 5.823810 45 H 4.820563 5.442119 7.169040 6.361077 4.323319 46 H 5.807050 6.822096 8.376485 6.278608 3.953125 47 H 5.430831 6.960026 8.834576 7.472835 5.096741 48 H 6.718932 8.081148 9.867299 7.989597 5.618348 41 42 43 44 45 41 H 0.000000 42 H 4.275929 0.000000 43 H 4.940800 2.519933 0.000000 44 H 4.640669 6.229936 4.702391 0.000000 45 H 4.474392 7.182396 6.118840 1.768791 0.000000 46 H 3.382040 6.440510 6.187224 4.648652 4.319712 47 H 4.731612 6.820514 6.074857 4.775408 4.899777 48 H 3.324444 5.108108 4.707146 4.427838 4.770881 46 47 48 46 H 0.000000 47 H 1.770494 0.000000 48 H 1.767592 1.767883 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393427 0.0703517 0.0656439 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.7057138793 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.6658913260 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65150.chk" B after Tr= 0.000030 0.000017 -0.000023 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= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3124 416. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 3451 3309. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54787844 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 -0.000000318 0.000000510 -0.000000530 2 9 0.000000956 0.000001060 0.000000257 3 9 0.000001015 0.000000757 0.000000455 4 8 0.000000116 0.000000042 0.000000073 5 7 0.000000809 -0.000000247 0.000000883 6 7 0.000000478 -0.000000389 0.000000729 7 7 0.000001607 -0.000000175 0.000001359 8 7 -0.000000467 0.000000009 -0.000000533 9 7 -0.000002177 -0.000002213 -0.000000595 10 6 0.000000980 -0.000000443 0.000001210 11 6 0.000001081 -0.000000038 0.000000989 12 6 0.000000531 0.000000190 0.000000340 13 6 0.000000280 0.000000308 0.000000063 14 6 0.000000093 0.000000614 -0.000000318 15 6 -0.000000047 0.000000878 -0.000000551 16 6 -0.000000037 0.000000295 -0.000000316 17 6 -0.000000868 0.000000049 -0.000000609 18 6 -0.000000698 -0.000000151 -0.000000649 19 6 -0.000001819 -0.000001985 -0.000000485 20 6 -0.000001004 -0.000000717 -0.000000438 21 6 -0.000001261 -0.000000936 -0.000000496 22 6 -0.000001480 -0.000001389 -0.000000615 23 6 -0.000001591 -0.000001510 -0.000000478 24 6 -0.000001283 -0.000001281 -0.000000325 25 6 -0.000001089 -0.000000799 -0.000000567 26 6 0.000000649 0.000000617 0.000000292 27 6 0.000000715 0.000000558 0.000000252 28 6 0.000000987 0.000000848 0.000000426 29 6 0.000001308 0.000001170 0.000000457 30 6 0.000001307 0.000001258 0.000000379 31 6 0.000000989 0.000001011 0.000000306 32 1 0.000000945 -0.000000824 0.000001390 33 1 0.000001167 0.000000464 0.000000865 34 1 -0.000000148 -0.000000169 -0.000000025 35 1 0.000000306 0.000000911 -0.000000279 36 1 -0.000000860 -0.000000022 -0.000000773 37 1 -0.000001203 -0.000000815 -0.000000625 38 1 -0.000001703 -0.000001531 -0.000000641 39 1 -0.000001394 -0.000001380 -0.000000438 40 1 -0.000000902 -0.000000630 -0.000000447 41 1 0.000000472 0.000000283 0.000000232 42 1 0.000001533 0.000001385 0.000000567 43 1 0.000001522 0.000001519 0.000000459 44 1 0.000000559 0.000000402 0.000000342 45 1 0.000000241 -0.000000152 0.000000292 46 1 -0.000000239 0.000000567 -0.000000568 47 1 -0.000000223 0.000001026 -0.000000831 48 1 0.000000163 0.000001067 -0.000000487 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002213 RMS 0.000000861 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000255 RMS 0.000000054 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 53 DE= 4.50D-11 DEPred=-2.53D-11 R=-1.78D+00 Trust test=-1.78D+00 RLast= 1.47D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 0 1 1 -1 0 0 Eigenvalues --- 0.00146 0.00177 0.00312 0.00372 0.00696 Eigenvalues --- 0.00870 0.01127 0.01356 0.01697 0.01764 Eigenvalues --- 0.01835 0.01869 0.01935 0.02111 0.02124 Eigenvalues --- 0.02183 0.02192 0.02220 0.02230 0.02235 Eigenvalues --- 0.02246 0.02257 0.02267 0.02275 0.02283 Eigenvalues --- 0.02300 0.02311 0.02317 0.02334 0.02399 Eigenvalues --- 0.02501 0.02594 0.02656 0.03762 0.04550 Eigenvalues --- 0.04932 0.05018 0.05383 0.05467 0.05608 Eigenvalues --- 0.05707 0.05994 0.06450 0.06742 0.07315 Eigenvalues --- 0.07650 0.08154 0.08336 0.09526 0.12787 Eigenvalues --- 0.15550 0.15741 0.15881 0.15949 0.15989 Eigenvalues --- 0.15999 0.16000 0.16001 0.16006 0.16012 Eigenvalues --- 0.16033 0.16094 0.16290 0.16705 0.17101 Eigenvalues --- 0.19026 0.19641 0.20885 0.22053 0.22265 Eigenvalues --- 0.22713 0.23004 0.23197 0.23735 0.24049 Eigenvalues --- 0.24450 0.24629 0.24890 0.25000 0.25025 Eigenvalues --- 0.25379 0.25820 0.26035 0.26147 0.27273 Eigenvalues --- 0.29625 0.29824 0.30556 0.30977 0.32531 Eigenvalues --- 0.33740 0.34649 0.34718 0.34986 0.35053 Eigenvalues --- 0.35130 0.35260 0.35484 0.35854 0.35950 Eigenvalues --- 0.35992 0.36024 0.36035 0.36047 0.36196 Eigenvalues --- 0.36469 0.36516 0.36747 0.37279 0.38195 Eigenvalues --- 0.39249 0.41174 0.41403 0.42663 0.42923 Eigenvalues --- 0.43471 0.44251 0.46124 0.46434 0.47159 Eigenvalues --- 0.47231 0.47492 0.47926 0.48125 0.48453 Eigenvalues --- 0.48864 0.50203 0.50611 0.52712 0.53028 Eigenvalues --- 0.53066 0.54181 0.54726 0.56302 0.60641 Eigenvalues --- 0.65231 0.68882 1.28982 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-6.26448410D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.44356 0.55644 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002921 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27545 0.00000 0.00000 0.00000 0.00000 3.27545 R2 3.23734 -0.00000 -0.00000 0.00000 -0.00000 3.23734 R3 2.56532 0.00000 0.00000 -0.00000 -0.00000 2.56532 R4 2.53478 0.00000 -0.00000 0.00000 0.00000 2.53478 R5 2.65006 0.00000 0.00000 0.00000 0.00000 2.65006 R6 1.83392 0.00000 0.00000 -0.00000 0.00000 1.83392 R7 2.54775 -0.00000 -0.00000 0.00000 -0.00000 2.54774 R8 2.54093 0.00000 0.00000 -0.00000 -0.00000 2.54093 R9 2.72097 -0.00000 0.00000 0.00000 0.00000 2.72097 R10 2.49165 -0.00000 -0.00000 0.00000 -0.00000 2.49165 R11 2.56303 -0.00000 0.00000 -0.00000 -0.00000 2.56303 R12 2.48691 0.00000 0.00000 0.00000 0.00000 2.48691 R13 2.45779 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0.00000 2.77062 R32 2.69818 -0.00000 -0.00000 -0.00000 -0.00000 2.69817 R33 2.64210 0.00000 0.00000 -0.00000 0.00000 2.64210 R34 2.64100 0.00000 0.00000 -0.00000 0.00000 2.64100 R35 2.61008 0.00000 -0.00000 -0.00000 -0.00000 2.61008 R36 2.04280 -0.00000 -0.00000 -0.00000 -0.00000 2.04280 R37 2.64216 -0.00000 0.00000 -0.00000 -0.00000 2.64216 R38 2.04139 -0.00000 -0.00000 0.00000 -0.00000 2.04139 R39 2.63992 -0.00000 -0.00000 -0.00000 -0.00000 2.63992 R40 2.61246 0.00000 0.00000 -0.00000 0.00000 2.61246 R41 2.04150 0.00000 -0.00000 0.00000 -0.00000 2.04150 R42 2.04052 0.00000 -0.00000 0.00000 -0.00000 2.04052 R43 2.62831 0.00000 0.00000 -0.00000 0.00000 2.62831 R44 2.62607 0.00000 -0.00000 0.00000 -0.00000 2.62607 R45 2.61276 -0.00000 -0.00000 0.00000 -0.00000 2.61276 R46 2.03734 0.00000 0.00000 -0.00000 0.00000 2.03734 R47 2.61238 -0.00000 0.00000 -0.00000 0.00000 2.61238 R48 2.62243 -0.00000 -0.00000 0.00000 -0.00000 2.62243 R49 2.04018 -0.00000 -0.00000 -0.00000 -0.00000 2.04018 R50 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0.00000 0.00000 2.09106 A55 2.10181 -0.00000 -0.00000 -0.00000 -0.00000 2.10181 A56 2.09028 -0.00000 -0.00000 -0.00000 -0.00000 2.09028 A57 2.09400 0.00000 0.00000 0.00000 0.00000 2.09400 A58 2.09695 -0.00000 0.00000 -0.00000 0.00000 2.09695 A59 2.09223 -0.00000 -0.00000 -0.00000 -0.00000 2.09222 A60 2.09169 0.00000 0.00000 0.00000 0.00000 2.09169 A61 2.09049 0.00000 0.00000 -0.00000 0.00000 2.09049 A62 2.10100 -0.00000 -0.00000 -0.00000 -0.00000 2.10100 A63 2.10747 -0.00000 0.00000 -0.00000 0.00000 2.10747 A64 2.08015 -0.00000 0.00000 -0.00000 0.00000 2.08015 A65 2.09555 0.00000 -0.00000 0.00000 -0.00000 2.09555 A66 2.10181 -0.00000 -0.00000 0.00000 -0.00000 2.10180 A67 2.13590 0.00000 0.00000 -0.00000 0.00000 2.13590 A68 2.04547 -0.00000 -0.00000 0.00000 -0.00000 2.04547 A69 2.08975 0.00000 0.00000 -0.00000 0.00000 2.08975 A70 2.08893 0.00000 0.00000 0.00000 0.00000 2.08893 A71 2.10449 -0.00000 -0.00000 0.00000 -0.00000 2.10449 A72 2.07042 -0.00000 0.00000 -0.00000 -0.00000 2.07042 A73 2.07429 0.00000 0.00000 -0.00000 0.00000 2.07429 A74 2.13847 0.00000 -0.00000 0.00000 0.00000 2.13847 A75 2.06400 0.00000 0.00000 -0.00000 -0.00000 2.06400 A76 2.09697 0.00000 0.00000 0.00000 0.00000 2.09697 A77 2.12219 -0.00000 -0.00000 0.00000 -0.00000 2.12219 A78 2.07743 0.00000 0.00000 0.00000 0.00000 2.07743 A79 2.12314 -0.00000 -0.00000 0.00000 -0.00000 2.12314 A80 2.08261 -0.00000 0.00000 -0.00000 0.00000 2.08261 A81 2.07537 0.00000 0.00000 -0.00000 0.00000 2.07537 A82 2.05636 0.00000 -0.00000 0.00000 0.00000 2.05636 A83 2.15123 -0.00000 -0.00000 -0.00000 -0.00000 2.15123 A84 3.14006 -0.00000 -0.00000 -0.00000 -0.00000 3.14006 A85 3.14322 -0.00000 -0.00000 0.00000 -0.00000 3.14322 D1 -0.00011 -0.00000 -0.00000 -0.00000 -0.00000 -0.00011 D2 3.13486 -0.00000 -0.00001 0.00000 -0.00001 3.13485 D3 0.00582 0.00000 -0.00000 0.00000 0.00000 0.00582 D4 -3.11403 0.00000 -0.00000 -0.00000 -0.00000 -3.11403 D5 1.19292 0.00000 -0.00000 0.00000 -0.00000 1.19292 D6 -0.90578 -0.00000 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3.14038 D97 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D98 -3.13370 -0.00000 0.00000 -0.00000 0.00000 -3.13370 D99 3.13956 0.00000 0.00000 0.00000 0.00000 3.13957 D100 0.00539 -0.00000 0.00000 0.00000 0.00000 0.00539 D101 3.13400 -0.00000 -0.00000 -0.00000 -0.00000 3.13400 D102 -0.01415 -0.00000 -0.00000 -0.00000 -0.00000 -0.01415 D103 -0.00351 -0.00000 0.00000 -0.00000 0.00000 -0.00351 D104 3.13152 0.00000 0.00000 -0.00000 0.00000 3.13152 D105 0.03077 0.00000 0.00000 0.00000 0.00000 0.03077 D106 -3.13430 0.00000 0.00000 -0.00000 0.00000 -3.13430 D107 -3.11498 -0.00000 -0.00000 0.00000 -0.00000 -3.11498 D108 0.00313 0.00000 0.00000 -0.00000 0.00000 0.00313 D109 -3.14026 0.00000 -0.00000 -0.00000 -0.00000 -3.14026 D110 -0.00066 0.00000 -0.00000 0.00000 -0.00000 -0.00066 D111 0.00795 -0.00000 -0.00000 0.00000 -0.00000 0.00795 D112 -3.13564 -0.00000 -0.00000 0.00000 -0.00000 -3.13564 D113 -3.13826 -0.00000 0.00000 -0.00000 0.00000 -3.13826 D114 -0.00363 -0.00000 0.00000 0.00000 0.00000 -0.00363 D115 0.00533 0.00000 0.00000 -0.00000 0.00000 0.00534 D116 3.13996 0.00000 0.00000 -0.00000 0.00000 3.13996 D117 -0.00564 -0.00000 -0.00000 0.00000 -0.00000 -0.00564 D118 3.13151 0.00000 0.00000 0.00000 0.00000 3.13151 D119 -3.14016 -0.00000 -0.00000 0.00000 -0.00000 -3.14016 D120 -0.00302 -0.00000 0.00000 -0.00000 0.00000 -0.00302 D121 3.11986 0.00000 0.00000 -0.00000 0.00000 3.11986 D122 0.00151 0.00000 -0.00000 -0.00000 -0.00000 0.00151 D123 -0.01739 0.00000 0.00000 -0.00000 0.00000 -0.01739 D124 -3.13574 -0.00000 -0.00000 0.00000 -0.00000 -3.13574 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000185 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-3.076196D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901150 8.086284 6.690734 2 9 0 -1.728370 11.014381 3.034128 3 9 0 2.309234 9.219943 -0.088456 4 8 0 1.183024 8.321560 4.465791 5 7 0 1.082103 11.276534 4.991512 6 7 0 2.353300 11.065666 5.388071 7 7 0 2.189112 12.999838 4.228910 8 7 0 -0.473191 7.322538 6.508629 9 7 0 3.562758 4.012995 12.045126 10 6 0 2.973047 12.125789 4.907899 11 6 0 1.006466 12.426896 4.299481 12 6 0 0.044187 10.308588 5.234527 13 6 0 0.064049 9.132851 4.228538 14 6 0 -1.251568 8.307418 4.386443 15 6 0 -1.243535 7.077580 3.477986 16 6 0 -1.419509 7.883121 5.814510 17 6 0 -2.169789 7.365898 8.062213 18 6 0 -0.873569 7.026030 7.791394 19 6 0 2.812862 4.525974 11.325766 20 6 0 0.072005 6.389152 8.713280 21 6 0 -0.186730 6.321751 10.085614 22 6 0 0.705724 5.710486 10.944438 23 6 0 1.886740 5.156825 10.440906 24 6 0 2.159059 5.225009 9.072417 25 6 0 1.257280 5.835935 8.221095 26 6 0 0.181200 9.636755 2.802573 27 6 0 1.215630 9.197573 1.983111 28 6 0 1.303583 9.659259 0.682832 29 6 0 0.394440 10.553037 0.148337 30 6 0 -0.638784 11.002663 0.958324 31 6 0 -0.723226 10.538856 2.255420 32 1 0 4.028621 12.277117 5.059661 33 1 0 0.081381 12.794391 3.887265 34 1 0 1.035049 7.887699 5.321171 35 1 0 -2.084295 8.956773 4.115794 36 1 0 -2.728246 7.215776 8.969675 37 1 0 -1.085722 6.764846 10.490641 38 1 0 0.501050 5.664423 12.004127 39 1 0 3.072602 4.797674 8.685243 40 1 0 1.460725 5.884193 7.161735 41 1 0 1.945488 8.504567 2.369602 42 1 0 0.500681 10.889586 -0.871969 43 1 0 -1.373828 11.707989 0.599933 44 1 0 -0.910520 10.826674 5.195703 45 1 0 0.187956 9.910934 6.236566 46 1 0 -0.383981 6.452761 3.711917 47 1 0 -2.151515 6.493595 3.618076 48 1 0 -1.181187 7.376829 2.433268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829072 0.000000 3 F 8.625004 5.410432 0.000000 4 O 4.656845 4.216297 4.776672 0.000000 5 N 5.378787 3.434943 5.616181 3.003072 0.000000 6 N 6.179231 4.712081 5.779358 3.122542 1.348209 7 N 7.490952 4.551505 5.739484 4.791097 2.185591 8 N 2.551755 5.222771 7.406994 2.813234 4.511615 9 N 9.329700 12.578295 13.263010 9.037322 10.424304 10 C 7.348625 5.181656 5.817916 4.227505 2.074583 11 C 6.310980 3.328009 5.588894 4.112495 1.344604 12 C 3.966634 2.912362 5.886402 2.415820 1.439876 13 C 3.993760 2.859989 4.866710 1.402351 2.492777 14 C 2.842495 3.063290 5.791091 2.435926 3.824628 15 C 3.753255 3.991300 5.470959 2.900247 5.032948 16 C 1.733293 4.198893 7.108841 2.963857 4.295420 17 C 1.713126 6.227995 9.483277 5.008882 5.941135 18 C 2.539030 6.266515 8.776988 4.119176 5.452594 19 C 8.173692 11.466187 12.351981 8.007627 9.417449 20 C 3.976255 7.542338 9.512577 4.796846 6.225621 21 C 4.691147 8.609349 10.869271 6.120284 7.218704 22 C 6.062009 9.830011 11.688125 7.001314 8.158423 23 C 6.750512 10.111397 11.294021 6.797998 8.233722 24 C 6.282119 9.224416 9.995180 5.635803 7.377978 25 C 4.969770 7.914230 9.033645 4.504015 6.329377 26 C 5.198331 2.365994 3.613904 2.345141 2.879576 27 C 6.351736 3.615600 2.342618 2.632899 3.659288 28 C 7.499927 4.069113 1.341349 4.014318 4.607533 29 C 7.729731 3.612056 2.345132 4.923592 4.944964 30 C 6.817924 2.344418 3.600646 4.775942 4.393525 31 C 5.516382 1.357507 4.053282 3.665506 3.359998 32 H 8.261065 6.232193 6.229423 4.908822 3.112520 33 H 6.238686 2.677961 5.791922 4.642686 2.127133 34 H 4.172385 4.758486 5.715110 0.970468 3.405157 35 H 2.838189 2.351688 6.086712 3.346844 4.021722 36 H 2.445659 7.117574 10.556638 6.066776 6.843558 37 H 4.413759 8.606458 11.378511 6.623397 7.436075 38 H 6.758144 10.679571 12.733491 8.021968 9.000565 39 H 7.104839 9.676357 9.854795 5.813093 7.718896 40 H 4.908869 7.316166 8.025737 3.644995 5.824995 41 H 6.506692 4.498666 2.585754 2.238046 3.911988 42 H 8.753595 4.499093 2.583111 5.962552 5.904929 43 H 7.248952 2.555797 4.497688 5.740231 5.050121 44 H 3.702359 2.318732 6.393022 3.345339 2.052953 45 H 3.616378 3.891722 6.706950 2.579131 2.052930 46 H 4.228225 4.803661 5.417891 2.552693 5.201495 47 H 3.541163 4.577942 6.408559 3.896053 5.934569 48 H 4.646248 3.727228 4.683930 3.257785 5.184091 6 7 8 9 10 6 N 0.000000 7 N 2.260892 0.000000 8 N 4.822418 6.672085 0.000000 9 N 9.773399 11.989307 7.608860 0.000000 10 C 1.318526 1.356297 6.124550 10.821515 0.000000 11 C 2.202711 1.316014 5.755362 11.718505 2.080451 12 C 2.434902 3.585358 3.287479 9.919632 3.462243 13 C 3.212625 4.412423 2.960520 9.977622 4.228649 14 C 4.648254 5.820816 2.465671 10.013752 5.718325 15 C 5.700042 6.886225 3.136596 10.290191 6.731168 16 C 4.954244 6.458874 1.300605 8.866873 6.173874 17 C 6.426326 8.089222 2.300858 7.743878 7.684727 18 C 5.701518 7.599848 1.376120 6.844970 7.008462 19 C 8.845054 11.070718 6.467126 1.158867 9.948460 20 C 6.175039 8.263951 2.455389 5.378910 7.470340 21 C 7.143066 9.194697 3.725380 4.819616 8.395224 22 C 7.890860 10.021647 4.864664 3.500805 9.095970 23 C 7.788661 10.009655 5.071725 2.586678 8.964413 24 C 6.908358 9.160154 4.231002 3.503762 8.101021 25 C 6.047923 8.253930 2.852553 4.823023 7.313234 26 C 3.666689 4.168510 4.417995 11.335184 4.292097 27 C 4.046952 4.522002 5.181523 11.559974 4.496370 28 C 5.021868 4.951595 6.523580 12.887431 5.169339 29 C 5.617360 5.085150 7.186252 13.940730 5.637037 30 C 5.345951 4.762608 6.661579 13.763197 5.468626 31 C 4.422222 4.293345 5.338259 12.521775 4.818344 32 H 2.093362 2.143891 6.849356 10.830948 1.077111 33 H 3.225294 2.145101 6.092641 12.481330 3.138543 34 H 3.441183 5.353397 2.001062 8.161753 4.678465 35 H 5.075270 5.883976 3.315425 10.918079 6.020531 36 H 7.312431 8.950454 3.339673 7.700191 8.550497 37 H 7.507340 9.423849 4.067263 5.621163 8.739584 38 H 8.739363 10.821824 5.822283 3.478930 9.910422 39 H 7.118740 9.376297 4.866748 3.484937 8.244969 40 H 5.548896 7.730745 2.497081 5.636261 6.806204 41 H 3.979535 4.870713 4.937484 10.789140 4.540052 42 H 6.530796 5.772601 8.255028 14.950423 6.406844 43 H 6.101666 5.247179 7.413232 14.648387 6.134203 44 H 3.278208 3.907051 3.767492 10.646644 4.105195 45 H 2.596549 4.192450 2.685317 8.939482 3.798378 46 H 5.619706 7.053532 2.930199 9.537902 6.699497 47 H 6.658083 7.845085 3.443721 10.479573 7.723107 48 H 5.901778 6.797167 4.136759 11.234243 6.777468 11 12 13 14 15 11 C 0.000000 12 C 2.507492 0.000000 13 C 3.426940 1.547503 0.000000 14 C 4.698551 2.530397 1.561129 0.000000 15 C 5.861104 3.896547 2.548969 1.529006 0.000000 16 C 5.369037 2.891656 2.505609 1.499202 2.477742 17 C 7.061193 4.642944 4.775901 3.903956 4.685746 18 C 6.700548 4.260873 4.244028 3.657667 4.329553 19 C 10.726430 8.843493 8.896625 8.886681 9.195254 20 C 7.537188 5.240657 5.257458 4.914581 5.441772 21 C 8.495637 6.283410 6.501578 6.128401 6.734157 22 C 9.452833 7.360928 7.564896 7.319996 7.836866 23 C 9.557506 7.552620 7.597665 7.512106 7.872114 24 C 8.716453 6.711547 6.566846 6.564447 6.804948 25 C 7.673508 5.513240 5.313565 5.206448 5.503893 26 C 3.272107 2.526763 1.516911 2.515673 3.005899 27 C 3.979680 3.630198 2.524335 3.557449 3.574425 28 C 4.563797 4.767140 3.792832 4.698192 4.578838 29 C 4.595424 5.104092 4.332911 5.070867 5.084124 30 C 3.987307 4.385669 3.832032 4.403618 4.703265 31 C 3.276388 3.084967 2.547517 3.130451 3.707535 32 H 3.119893 4.447628 5.127865 6.640191 7.571823 33 H 1.077384 2.827669 3.677451 4.707320 5.882588 34 H 4.652846 2.617254 1.920180 2.505693 3.040653 35 H 4.650623 2.758514 2.158494 1.090114 2.155236 36 H 7.931869 5.585983 5.826703 4.937435 5.690528 37 H 8.646763 6.439064 6.792890 6.298274 7.021398 38 H 10.263920 8.222194 8.525301 8.251436 8.816783 39 H 9.039295 7.172790 6.907053 7.035370 7.137404 40 H 7.155824 5.029512 4.594358 4.575018 4.723050 41 H 4.471114 3.882941 2.718491 3.785193 3.665334 42 H 5.418767 6.151035 5.412202 6.114644 6.041174 43 H 4.457497 5.044655 4.676066 5.090824 5.453517 44 H 2.653066 1.086915 2.180419 2.667933 4.137288 45 H 3.279073 1.087603 2.157068 2.840149 4.205570 46 H 6.161888 4.167622 2.765956 2.155793 1.088097 47 H 6.755828 4.689157 3.499580 2.165697 1.088619 48 H 5.811347 4.236013 2.803074 2.164681 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.425409 0.000000 18 C 2.222775 1.367128 0.000000 19 C 7.717340 6.598693 5.686108 0.000000 20 C 3.586004 2.530526 1.466151 4.220048 0.000000 21 C 4.711683 3.019424 2.496238 3.709493 1.398137 22 C 5.962643 4.395018 3.763842 2.447143 2.416661 23 C 6.306149 5.195538 4.258303 1.427813 2.792236 24 C 5.521382 4.933847 3.752536 2.448201 2.416609 25 C 4.140993 3.756439 2.478202 3.711443 1.397559 26 C 3.835266 6.192557 5.728592 10.280590 6.745022 27 C 4.832324 7.195247 6.543432 10.566938 7.381753 28 C 6.074867 8.472254 7.887049 11.912202 8.757767 29 C 6.521071 8.908567 8.512576 12.927070 9.528911 30 C 5.824398 8.126209 7.909462 12.702173 9.051467 31 C 4.494981 6.773408 6.558168 11.442457 7.717279 32 H 7.039823 8.459059 7.685554 10.041033 7.979466 33 H 5.485209 7.208779 7.030515 11.452467 8.019826 34 H 2.503648 4.249303 3.238410 7.107528 3.831383 35 H 2.116673 4.255869 4.324773 9.777413 5.690272 36 H 3.480403 1.076056 2.205488 6.594700 2.930948 37 H 4.819559 2.726486 2.720139 4.572628 2.154179 38 H 6.850001 5.056390 4.635802 2.664716 3.396908 39 H 6.159558 5.870827 4.619178 2.667142 3.396641 40 H 3.755859 4.023300 2.673797 4.583905 2.142620 41 H 4.855593 7.116031 6.287208 9.838414 6.944579 42 H 7.578585 9.968320 9.584857 13.950858 10.597861 43 H 6.467110 8.670232 8.595819 13.570305 9.808510 44 H 3.050654 4.666863 4.602594 9.546730 5.747200 45 H 2.621850 3.920352 3.444851 7.860526 4.307030 46 H 2.745750 4.790407 4.148550 8.479563 5.022509 47 H 2.700174 4.528973 4.396955 9.376835 5.560221 48 H 3.427233 5.715110 5.378402 10.156590 6.479549 21 22 23 24 25 21 C 0.000000 22 C 1.381194 0.000000 23 C 2.404696 1.398172 0.000000 24 C 2.780672 2.419160 1.396986 0.000000 25 C 2.407824 2.781465 2.405197 1.382456 0.000000 26 C 8.010451 9.054319 9.017915 7.917473 6.705562 27 C 8.711344 9.629390 9.397464 8.181050 7.086239 28 C 10.088226 11.011394 10.762528 9.527830 8.452535 29 C 10.816238 11.836511 11.716785 10.542341 9.389620 30 C 10.267556 11.381446 11.422411 10.346386 9.112518 31 C 8.909756 10.042614 10.138066 9.111311 7.850423 32 H 8.859783 9.422997 9.178454 8.326445 7.691802 33 H 8.965851 10.018743 10.224576 9.407342 8.281602 34 H 5.161865 6.039026 5.864703 4.735521 3.559309 35 H 6.795796 8.059340 8.379485 7.516663 6.144855 36 H 2.916146 4.237657 5.263260 5.278207 4.283544 37 H 1.081002 2.127647 3.379901 3.861484 3.391662 38 H 2.141451 1.080256 2.149756 3.396616 3.861688 39 H 3.860971 3.396955 2.148863 1.080315 2.142152 40 H 3.384470 3.861223 3.385782 2.138434 1.079798 41 H 8.297462 9.103390 8.738237 7.465175 6.468013 42 H 11.891437 12.903201 12.758011 11.564102 10.430515 43 H 10.972643 12.136859 12.263515 11.238029 9.974259 44 H 6.688006 7.863560 8.214865 7.471939 6.225739 45 H 5.276153 6.330553 6.569924 5.821099 4.656976 46 H 6.378094 7.351720 7.219066 6.058827 4.838067 47 H 6.761580 7.902699 8.040241 7.066837 5.765430 48 H 7.788488 8.875649 8.857927 7.737304 6.466793 26 27 28 29 30 26 C 0.000000 27 C 1.390842 0.000000 28 C 2.398655 1.382612 0.000000 29 C 2.816027 2.424465 1.382412 0.000000 30 C 2.437074 2.783414 2.377692 1.387731 0.000000 31 C 1.389658 2.373258 2.711950 2.385199 1.380110 32 H 5.183493 5.182825 5.782357 6.348293 6.342702 33 H 3.340238 4.224858 4.646636 4.370499 3.508222 34 H 3.183017 3.590407 4.972396 5.854282 5.615973 35 H 2.705438 3.936473 4.874057 4.942965 4.030482 36 H 7.235963 8.264003 9.534045 9.935012 9.104290 37 H 8.304176 9.142890 10.501405 11.113258 10.441451 38 H 10.027478 10.649626 12.032227 12.824572 12.320949 39 H 8.147559 8.229582 9.529062 10.638398 10.582134 40 H 5.892470 6.152780 7.500133 8.492515 8.311978 41 H 2.140567 1.078112 2.142557 3.396468 3.861432 42 H 3.895370 3.394929 2.139103 1.079619 2.158967 43 H 3.399962 3.862728 3.372343 2.159775 1.079916 44 H 2.887011 4.182730 5.160534 5.220508 4.249729 45 H 3.444928 4.433607 5.670266 6.125476 5.453000 46 H 3.359190 3.616838 4.722802 5.487923 5.324360 47 H 3.998257 4.617604 5.529447 5.916083 5.449250 48 H 2.664536 3.043432 3.800999 4.218033 3.951751 31 32 33 34 35 31 C 0.000000 32 H 5.784926 0.000000 33 H 2.897888 4.150035 0.000000 34 H 4.418031 5.319478 5.200115 0.000000 35 H 2.795798 7.020207 4.412447 3.510863 0.000000 36 H 7.755268 9.303796 8.052691 5.284453 5.196720 37 H 9.066059 9.275622 9.017877 5.699287 6.814717 38 H 10.967964 10.217489 10.811846 7.063285 8.930250 39 H 9.418710 8.366652 9.793645 5.001685 8.048078 40 H 7.106860 7.202935 7.770173 2.753708 5.593359 41 H 3.357589 5.080157 4.917397 3.149792 4.415068 42 H 3.376613 7.039591 5.143384 6.903033 5.941014 43 H 2.128565 7.028481 3.755590 6.533559 4.520534 44 H 2.960268 5.149506 2.562770 3.526833 2.457738 45 H 4.132077 4.662042 3.720873 2.376761 3.251341 46 H 4.351166 7.430383 6.361099 2.581161 3.053565 47 H 4.501219 8.586115 6.690166 3.872757 2.513859 48 H 3.199964 7.619243 5.749623 3.675959 2.478452 36 37 38 39 40 36 H 0.000000 37 H 2.283542 0.000000 38 H 4.694992 2.453449 0.000000 39 H 6.291102 4.941749 4.287088 0.000000 40 H 4.752814 4.282704 4.941461 2.469767 0.000000 41 H 8.189367 8.841161 10.147753 7.409370 5.483237 42 H 10.990031 12.191761 13.895904 11.621810 9.513991 43 H 9.595155 11.060911 13.042066 11.528028 9.220007 44 H 5.530422 6.675740 8.660023 8.024399 5.823762 45 H 4.820580 5.442176 7.169075 6.361024 4.323254 46 H 5.807046 6.822091 8.376484 6.278634 3.953157 47 H 5.430817 6.960002 8.834561 7.472866 5.096780 48 H 6.718924 8.081144 9.867299 7.989616 5.618368 41 42 43 44 45 41 H 0.000000 42 H 4.275929 0.000000 43 H 4.940800 2.519933 0.000000 44 H 4.640669 6.229935 4.702390 0.000000 45 H 4.474393 7.182396 6.118840 1.768791 0.000000 46 H 3.382033 6.440501 6.187218 4.648653 4.319713 47 H 4.731609 6.820512 6.074857 4.775410 4.899777 48 H 3.324446 5.108104 4.707141 4.427837 4.770882 46 47 48 46 H 0.000000 47 H 1.770494 0.000000 48 H 1.767593 1.767883 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393424 0.0703519 0.0656439 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.7056286361 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.6658060860 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65150.chk" B after Tr= -0.000019 -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= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2837 1534. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2225 274. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54787844 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 -0.000000284 0.000000533 -0.000000612 2 9 0.000000993 0.000001049 0.000000244 3 9 0.000001018 0.000000760 0.000000448 4 8 0.000000109 0.000000003 0.000000073 5 7 0.000000706 0.000000060 0.000000655 6 7 0.000000744 -0.000000548 0.000000945 7 7 0.000001115 -0.000000196 0.000001271 8 7 -0.000000446 -0.000000073 -0.000000310 9 7 -0.000002069 -0.000002316 -0.000000490 10 6 0.000001007 -0.000000565 0.000001224 11 6 0.000001147 0.000000139 0.000000947 12 6 0.000000422 0.000000068 0.000000354 13 6 0.000000342 0.000000373 0.000000099 14 6 0.000000121 0.000000636 -0.000000279 15 6 -0.000000066 0.000000831 -0.000000569 16 6 -0.000000292 0.000000396 -0.000000466 17 6 -0.000000581 0.000000015 -0.000000663 18 6 -0.000000719 -0.000000258 -0.000000426 19 6 -0.000001884 -0.000001921 -0.000000537 20 6 -0.000001032 -0.000000645 -0.000000588 21 6 -0.000001234 -0.000000897 -0.000000631 22 6 -0.000001542 -0.000001306 -0.000000557 23 6 -0.000001589 -0.000001501 -0.000000556 24 6 -0.000001391 -0.000001255 -0.000000533 25 6 -0.000001102 -0.000000862 -0.000000406 26 6 0.000000684 0.000000639 0.000000204 27 6 0.000000684 0.000000567 0.000000294 28 6 0.000000985 0.000000844 0.000000416 29 6 0.000001309 0.000001180 0.000000462 30 6 0.000001289 0.000001250 0.000000427 31 6 0.000000975 0.000000985 0.000000300 32 1 0.000001013 -0.000000821 0.000001409 33 1 0.000001361 0.000000393 0.000000957 34 1 -0.000000137 -0.000000140 -0.000000035 35 1 0.000000312 0.000000897 -0.000000264 36 1 -0.000000855 -0.000000035 -0.000000756 37 1 -0.000001190 -0.000000768 -0.000000599 38 1 -0.000001687 -0.000001505 -0.000000608 39 1 -0.000001417 -0.000001417 -0.000000419 40 1 -0.000000911 -0.000000677 -0.000000423 41 1 0.000000460 0.000000303 0.000000239 42 1 0.000001541 0.000001386 0.000000559 43 1 0.000001520 0.000001515 0.000000460 44 1 0.000000625 0.000000366 0.000000330 45 1 0.000000232 -0.000000138 0.000000300 46 1 -0.000000244 0.000000569 -0.000000574 47 1 -0.000000223 0.000001033 -0.000000832 48 1 0.000000178 0.000001054 -0.000000484 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002316 RMS 0.000000860 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 0.000000028 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 54 DE= 4.55D-12 DEPred=-3.08D-11 R=-1.48D-01 Trust test=-1.48D-01 RLast= 8.28D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 0 1 1 -1 0 0 Eigenvalues --- 0.00161 0.00226 0.00295 0.00367 0.00692 Eigenvalues --- 0.00864 0.01128 0.01358 0.01696 0.01756 Eigenvalues --- 0.01831 0.01868 0.01935 0.02111 0.02124 Eigenvalues --- 0.02183 0.02192 0.02220 0.02230 0.02236 Eigenvalues --- 0.02245 0.02257 0.02267 0.02276 0.02282 Eigenvalues --- 0.02301 0.02311 0.02317 0.02333 0.02399 Eigenvalues --- 0.02501 0.02595 0.02656 0.03755 0.04554 Eigenvalues --- 0.04842 0.05006 0.05374 0.05454 0.05607 Eigenvalues --- 0.05707 0.06002 0.06424 0.06728 0.07210 Eigenvalues --- 0.07554 0.08138 0.08272 0.09521 0.12784 Eigenvalues --- 0.15495 0.15709 0.15877 0.15937 0.15987 Eigenvalues --- 0.15999 0.16000 0.16001 0.16006 0.16009 Eigenvalues --- 0.16031 0.16085 0.16281 0.16690 0.17087 Eigenvalues --- 0.19017 0.19650 0.20875 0.22053 0.22223 Eigenvalues --- 0.22748 0.23003 0.23130 0.23730 0.24027 Eigenvalues --- 0.24449 0.24630 0.24875 0.25001 0.25020 Eigenvalues --- 0.25382 0.25746 0.25982 0.26128 0.27259 Eigenvalues --- 0.29586 0.29761 0.30574 0.30943 0.32531 Eigenvalues --- 0.33736 0.34611 0.34740 0.34988 0.35051 Eigenvalues --- 0.35132 0.35269 0.35486 0.35854 0.35950 Eigenvalues --- 0.35991 0.36024 0.36030 0.36045 0.36195 Eigenvalues --- 0.36473 0.36513 0.36761 0.37274 0.38190 Eigenvalues --- 0.39223 0.41164 0.41407 0.42675 0.42915 Eigenvalues --- 0.43430 0.44208 0.46125 0.46431 0.47131 Eigenvalues --- 0.47230 0.47493 0.47914 0.48152 0.48446 Eigenvalues --- 0.48860 0.50100 0.50630 0.52637 0.53009 Eigenvalues --- 0.53073 0.54167 0.54697 0.56278 0.60632 Eigenvalues --- 0.65042 0.68679 1.28914 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-1.46869418D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.61497358D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003251 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27545 -0.00000 0.00000 -0.00000 -0.00000 3.27545 R2 3.23734 0.00000 0.00000 0.00000 0.00000 3.23734 R3 2.56532 -0.00000 0.00000 0.00000 0.00000 2.56532 R4 2.53478 0.00000 0.00000 -0.00000 -0.00000 2.53478 R5 2.65006 0.00000 0.00000 -0.00000 -0.00000 2.65006 R6 1.83392 0.00000 0.00000 0.00000 0.00000 1.83392 R7 2.54774 0.00000 0.00000 0.00000 0.00000 2.54775 R8 2.54093 -0.00000 0.00000 0.00000 0.00000 2.54093 R9 2.72097 0.00000 0.00000 0.00000 0.00000 2.72097 R10 2.49165 0.00000 0.00000 0.00000 0.00000 2.49165 R11 2.56303 0.00000 0.00000 0.00000 0.00000 2.56303 R12 2.48691 -0.00000 0.00000 -0.00000 -0.00000 2.48691 R13 2.45779 0.00000 0.00000 0.00000 0.00000 2.45779 R14 2.60049 -0.00000 0.00000 -0.00000 -0.00000 2.60049 R15 2.18994 0.00000 0.00000 0.00000 0.00000 2.18994 R16 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R17 2.03596 -0.00000 0.00000 -0.00000 -0.00000 2.03596 R18 2.92436 -0.00000 0.00000 0.00000 0.00000 2.92436 R19 2.05397 -0.00000 0.00000 -0.00000 -0.00000 2.05397 R20 2.05527 0.00000 0.00000 0.00000 0.00000 2.05527 R21 2.95011 0.00000 0.00000 0.00000 0.00000 2.95011 R22 2.86655 -0.00000 0.00000 -0.00000 -0.00000 2.86655 R23 2.88940 0.00000 0.00000 -0.00000 -0.00000 2.88940 R24 2.83308 -0.00000 0.00000 -0.00000 -0.00000 2.83308 R25 2.06002 -0.00000 0.00000 -0.00000 -0.00000 2.06002 R26 2.05621 0.00000 0.00000 -0.00000 -0.00000 2.05621 R27 2.05719 -0.00000 0.00000 -0.00000 -0.00000 2.05719 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58350 -0.00000 0.00000 -0.00000 -0.00000 2.58350 R30 2.03345 0.00000 0.00000 0.00000 0.00000 2.03345 R31 2.77062 -0.00000 0.00000 -0.00000 -0.00000 2.77062 R32 2.69817 0.00000 0.00000 0.00000 0.00000 2.69818 R33 2.64210 -0.00000 0.00000 -0.00000 -0.00000 2.64210 R34 2.64100 -0.00000 0.00000 -0.00000 -0.00000 2.64100 R35 2.61008 0.00000 0.00000 0.00000 0.00000 2.61008 R36 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 R37 2.64216 0.00000 0.00000 0.00000 0.00000 2.64216 R38 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R39 2.63992 0.00000 0.00000 0.00000 0.00000 2.63992 R40 2.61246 -0.00000 0.00000 -0.00000 -0.00000 2.61246 R41 2.04150 -0.00000 0.00000 0.00000 0.00000 2.04150 R42 2.04052 -0.00000 0.00000 0.00000 0.00000 2.04052 R43 2.62831 -0.00000 0.00000 -0.00000 -0.00000 2.62831 R44 2.62607 -0.00000 0.00000 0.00000 0.00000 2.62607 R45 2.61276 -0.00000 0.00000 0.00000 0.00000 2.61276 R46 2.03734 -0.00000 0.00000 -0.00000 -0.00000 2.03734 R47 2.61238 -0.00000 0.00000 -0.00000 -0.00000 2.61238 R48 2.62243 0.00000 0.00000 0.00000 0.00000 2.62243 R49 2.04018 -0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60803 -0.00000 0.00000 -0.00000 -0.00000 2.60803 R51 2.04075 -0.00000 0.00000 -0.00000 -0.00000 2.04075 A1 1.56128 -0.00000 0.00000 0.00000 0.00000 1.56128 A2 1.86094 -0.00000 0.00000 0.00000 0.00000 1.86094 A3 1.91584 0.00000 0.00000 0.00000 0.00000 1.91584 A4 2.12337 0.00000 0.00000 0.00000 0.00000 2.12337 A5 2.24138 -0.00000 0.00000 -0.00000 -0.00000 2.24138 A6 1.78269 -0.00000 0.00000 -0.00000 -0.00000 1.78269 A7 1.78443 0.00000 0.00000 0.00000 0.00000 1.78443 A8 1.95915 0.00000 0.00000 -0.00000 -0.00000 1.95915 A9 2.01394 -0.00000 0.00000 0.00000 0.00000 2.01394 A10 2.12032 0.00000 0.00000 -0.00000 -0.00000 2.12032 A11 2.14890 0.00000 0.00000 0.00000 0.00000 2.14890 A12 1.92785 0.00000 0.00000 -0.00000 -0.00000 1.92785 A13 2.13772 -0.00000 0.00000 0.00000 0.00000 2.13772 A14 2.21756 -0.00000 0.00000 -0.00000 -0.00000 2.21756 A15 1.97336 0.00000 0.00000 0.00000 0.00000 1.97336 A16 1.88252 -0.00000 0.00000 -0.00000 -0.00000 1.88252 A17 1.88178 -0.00000 0.00000 0.00000 0.00000 1.88178 A18 1.92858 -0.00000 0.00000 -0.00000 -0.00000 1.92858 A19 1.89594 -0.00000 0.00000 -0.00000 -0.00000 1.89594 A20 1.90001 0.00000 0.00000 -0.00000 -0.00000 1.90001 A21 1.91750 0.00000 0.00000 0.00000 0.00000 1.91750 A22 1.92777 0.00000 0.00000 -0.00000 -0.00000 1.92777 A23 1.86460 -0.00000 0.00000 0.00000 0.00000 1.86460 A24 1.90196 -0.00000 0.00000 -0.00000 -0.00000 1.90196 A25 1.93874 0.00000 0.00000 -0.00000 -0.00000 1.93874 A26 1.91326 0.00000 0.00000 0.00000 0.00000 1.91326 A27 1.93988 0.00000 0.00000 0.00000 0.00000 1.93988 A28 1.91813 -0.00000 0.00000 -0.00000 -0.00000 1.91813 A29 1.87935 -0.00000 0.00000 0.00000 0.00000 1.87935 A30 1.91655 0.00000 0.00000 0.00000 0.00000 1.91655 A31 1.91307 -0.00000 0.00000 0.00000 0.00000 1.91307 A32 1.89601 -0.00000 0.00000 0.00000 0.00000 1.89601 A33 1.91589 -0.00000 0.00000 0.00000 0.00000 1.91589 A34 1.92905 -0.00000 0.00000 -0.00000 -0.00000 1.92905 A35 1.92775 0.00000 0.00000 0.00000 0.00000 1.92775 A36 1.89987 0.00000 0.00000 0.00000 0.00000 1.89987 A37 1.89542 -0.00000 0.00000 -0.00000 -0.00000 1.89542 A38 1.89522 0.00000 0.00000 0.00000 0.00000 1.89522 A39 1.98525 -0.00000 0.00000 0.00000 0.00000 1.98525 A40 2.14614 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2.09695 A59 2.09222 -0.00000 0.00000 0.00000 0.00000 2.09223 A60 2.09169 -0.00000 0.00000 -0.00000 -0.00000 2.09169 A61 2.09049 -0.00000 0.00000 -0.00000 -0.00000 2.09049 A62 2.10100 0.00000 0.00000 0.00000 0.00000 2.10100 A63 2.10747 0.00000 0.00000 -0.00000 -0.00000 2.10747 A64 2.08015 -0.00000 0.00000 -0.00000 -0.00000 2.08015 A65 2.09555 -0.00000 0.00000 0.00000 0.00000 2.09555 A66 2.10180 0.00000 0.00000 0.00000 0.00000 2.10181 A67 2.13590 -0.00000 0.00000 -0.00000 -0.00000 2.13590 A68 2.04547 0.00000 0.00000 0.00000 0.00000 2.04547 A69 2.08975 -0.00000 0.00000 -0.00000 -0.00000 2.08975 A70 2.08893 0.00000 0.00000 -0.00000 -0.00000 2.08893 A71 2.10449 0.00000 0.00000 0.00000 0.00000 2.10449 A72 2.07042 0.00000 0.00000 0.00000 0.00000 2.07042 A73 2.07429 -0.00000 0.00000 0.00000 0.00000 2.07429 A74 2.13847 0.00000 0.00000 -0.00000 -0.00000 2.13847 A75 2.06400 -0.00000 0.00000 0.00000 0.00000 2.06400 A76 2.09697 0.00000 0.00000 -0.00000 -0.00000 2.09697 A77 2.12219 0.00000 0.00000 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-0.00302 D121 3.11986 -0.00000 0.00000 -0.00000 -0.00000 3.11986 D122 0.00151 -0.00000 0.00000 -0.00000 -0.00000 0.00151 D123 -0.01739 -0.00000 0.00000 -0.00000 -0.00000 -0.01739 D124 -3.13574 -0.00000 0.00000 0.00000 0.00000 -3.13574 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000205 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-9.972809D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901140 8.086296 6.690735 2 9 0 -1.728375 11.014370 3.034125 3 9 0 2.309249 9.219961 -0.088449 4 8 0 1.183031 8.321565 4.465793 5 7 0 1.082088 11.276542 4.991514 6 7 0 2.353288 11.065683 5.388070 7 7 0 2.189082 12.999856 4.228914 8 7 0 -0.473188 7.322529 6.508625 9 7 0 3.562744 4.012969 12.045123 10 6 0 2.973025 12.125811 4.907899 11 6 0 1.006441 12.426905 4.299486 12 6 0 0.044180 10.308587 5.234527 13 6 0 0.064052 9.132851 4.228537 14 6 0 -1.251561 8.307410 4.386439 15 6 0 -1.243517 7.077570 3.477985 16 6 0 -1.419504 7.883116 5.814506 17 6 0 -2.169780 7.365912 8.062216 18 6 0 -0.873564 7.026032 7.791393 19 6 0 2.812851 4.525954 11.325764 20 6 0 0.072008 6.389150 8.713279 21 6 0 -0.186701 6.321801 10.085620 22 6 0 0.705748 5.710530 10.944444 23 6 0 1.886734 5.156811 10.440905 24 6 0 2.159028 5.224945 9.072407 25 6 0 1.257253 5.835877 8.221086 26 6 0 0.181205 9.636756 2.802573 27 6 0 1.215639 9.197581 1.983114 28 6 0 1.303593 9.659270 0.682836 29 6 0 0.394447 10.553042 0.148340 30 6 0 -0.638783 11.002661 0.958324 31 6 0 -0.723226 10.538852 2.255418 32 1 0 4.028599 12.277147 5.059660 33 1 0 0.081353 12.794394 3.887272 34 1 0 1.035055 7.887701 5.321172 35 1 0 -2.084291 8.956760 4.115786 36 1 0 -2.728234 7.215795 8.969679 37 1 0 -1.085668 6.764943 10.490651 38 1 0 0.501095 5.664507 12.004138 39 1 0 3.072548 4.797566 8.685228 40 1 0 1.460678 5.884097 7.161719 41 1 0 1.945501 8.504580 2.369607 42 1 0 0.500689 10.889593 -0.871966 43 1 0 -1.373831 11.707982 0.599932 44 1 0 -0.910531 10.826665 5.195703 45 1 0 0.187951 9.910933 6.236566 46 1 0 -0.383963 6.452755 3.711923 47 1 0 -2.151496 6.493583 3.618070 48 1 0 -1.181163 7.376817 2.433266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829057 0.000000 3 F 8.625004 5.410432 0.000000 4 O 4.656841 4.216297 4.776673 0.000000 5 N 5.378766 3.434940 5.616179 3.003075 0.000000 6 N 6.179215 4.712076 5.779350 3.122544 1.348209 7 N 7.490928 4.551499 5.739483 4.791102 2.185591 8 N 2.551755 5.222771 7.406996 2.813236 4.511621 9 N 9.329698 12.578301 13.263016 9.037327 10.424325 10 C 7.348606 5.181650 5.817908 4.227508 2.074583 11 C 6.310954 3.328004 5.588897 4.112500 1.344604 12 C 3.966614 2.912362 5.886401 2.415821 1.439876 13 C 3.993752 2.859988 4.866710 1.402351 2.492778 14 C 2.842495 3.063289 5.791092 2.435926 3.824628 15 C 3.753266 3.991302 5.470963 2.900246 5.032949 16 C 1.733293 4.198890 7.108842 2.963858 4.295418 17 C 1.713126 6.227984 9.483277 5.008879 5.941118 18 C 2.539030 6.266510 8.776989 4.119175 5.452589 19 C 8.173691 11.466192 12.351986 8.007632 9.417467 20 C 3.976254 7.542336 9.512579 4.796846 6.225624 21 C 4.691147 8.609329 10.869259 6.120268 7.218670 22 C 6.062008 9.829996 11.688116 7.001301 8.158400 23 C 6.750510 10.111399 11.294025 6.798001 8.233736 24 C 6.282117 9.224435 9.995199 5.635825 7.378029 25 C 4.969768 7.914248 9.033664 4.504040 6.329427 26 C 5.198324 2.365994 3.613904 2.345141 2.879574 27 C 6.351733 3.615600 2.342618 2.632900 3.659287 28 C 7.499925 4.069113 1.341349 4.014318 4.607531 29 C 7.729726 3.612056 2.345132 4.923592 4.944961 30 C 6.817916 2.344418 3.600646 4.775942 4.393522 31 C 5.516373 1.357507 4.053282 3.665506 3.359995 32 H 8.261048 6.232186 6.229412 4.908825 3.112520 33 H 6.238658 2.677958 5.791930 4.642691 2.127133 34 H 4.172382 4.758486 5.715111 0.970468 3.405162 35 H 2.838189 2.351686 6.086712 3.346844 4.021721 36 H 2.445661 7.117563 10.556638 6.066771 6.843538 37 H 4.413759 8.606421 11.378485 6.623366 7.436007 38 H 6.758145 10.679547 12.733474 8.021948 9.000522 39 H 7.104836 9.676388 9.854827 5.813130 7.718975 40 H 4.908865 7.316201 8.025772 3.645046 5.825082 41 H 6.506691 4.498666 2.585754 2.238046 3.911988 42 H 8.753591 4.499093 2.583111 5.962552 5.904926 43 H 7.248943 2.555797 4.497688 5.740231 5.050117 44 H 3.702332 2.318733 6.393023 3.345339 2.052952 45 H 3.616359 3.891723 6.706949 2.579130 2.052930 46 H 4.228233 4.803664 5.417901 2.552693 5.201498 47 H 3.541182 4.577941 6.408563 3.896053 5.934569 48 H 4.646259 3.727233 4.683931 3.257779 5.184090 6 7 8 9 10 6 N 0.000000 7 N 2.260892 0.000000 8 N 4.822428 6.672092 0.000000 9 N 9.773429 11.989338 7.608860 0.000000 10 C 1.318526 1.356297 6.124560 10.821550 0.000000 11 C 2.202711 1.316014 5.755367 11.718528 2.080451 12 C 2.434902 3.585358 3.287482 9.919643 3.462243 13 C 3.212625 4.412424 2.960522 9.977627 4.228649 14 C 4.648255 5.820816 2.465670 10.013751 5.718325 15 C 5.700042 6.886226 3.136589 10.290180 6.731168 16 C 4.954244 6.458872 1.300605 8.866872 6.173873 17 C 6.426313 8.089203 2.300859 7.743876 7.684712 18 C 5.701519 7.599844 1.376120 6.844969 7.008462 19 C 8.845081 11.070745 6.467125 1.158867 9.948491 20 C 6.175048 8.263956 2.455389 5.378909 7.470348 21 C 7.143034 9.194660 3.725376 4.819616 8.395189 22 C 7.890839 10.021622 4.864661 3.500805 9.095947 23 C 7.788683 10.009676 5.071724 2.586678 8.964438 24 C 6.908422 9.160217 4.231004 3.503762 8.101091 25 C 6.047986 8.253989 2.852557 4.823023 7.313299 26 C 3.666684 4.168508 4.417997 11.335190 4.292092 27 C 4.046946 4.522002 5.181525 11.559980 4.496366 28 C 5.021861 4.951593 6.523582 12.887438 5.169332 29 C 5.617351 5.085145 7.186253 13.940736 5.637027 30 C 5.345944 4.762601 6.661579 13.763203 5.468617 31 C 4.422216 4.293340 5.338260 12.521781 4.818337 32 H 2.093362 2.143891 6.849367 10.830991 1.077111 33 H 3.225294 2.145101 6.092644 12.481348 3.138543 34 H 3.441189 5.353404 2.001065 8.161757 4.678472 35 H 5.075270 5.883973 3.315425 10.918080 6.020529 36 H 7.312416 8.950431 3.339673 7.700186 8.550478 37 H 7.507271 9.423772 4.067255 5.621164 8.739509 38 H 8.739318 10.821773 5.822279 3.478930 9.910374 39 H 7.118840 9.376397 4.866753 3.484936 8.245078 40 H 5.549002 7.730844 2.497089 5.636261 6.806313 41 H 3.979530 4.870715 4.937486 10.789146 4.540050 42 H 6.530787 5.772595 8.255029 14.950429 6.406834 43 H 6.101658 5.247170 7.413233 14.648393 6.134193 44 H 3.278208 3.907050 3.767493 10.646652 4.105195 45 H 2.596551 4.192450 2.685323 8.939494 3.798379 46 H 5.619708 7.053537 2.930189 9.537887 6.699500 47 H 6.658084 7.845084 3.443716 10.479562 7.723107 48 H 5.901774 6.797166 4.136753 11.234230 6.777465 11 12 13 14 15 11 C 0.000000 12 C 2.507492 0.000000 13 C 3.426941 1.547503 0.000000 14 C 4.698550 2.530397 1.561129 0.000000 15 C 5.861105 3.896547 2.548969 1.529006 0.000000 16 C 5.369032 2.891653 2.505608 1.499202 2.477743 17 C 7.061173 4.642928 4.775894 3.903956 4.685753 18 C 6.700542 4.260867 4.244025 3.657666 4.329552 19 C 10.726450 8.843503 8.896629 8.886680 9.195244 20 C 7.537189 5.240656 5.257458 4.914580 5.441768 21 C 8.495601 6.283381 6.501561 6.128395 6.734159 22 C 9.452808 7.360907 7.564883 7.319991 7.836865 23 C 9.557521 7.552627 7.597668 7.512105 7.872106 24 C 8.716505 6.711581 6.566865 6.564450 6.804932 25 C 7.673558 5.513276 5.313586 5.206451 5.503877 26 C 3.272108 2.526763 1.516911 2.515673 3.005902 27 C 3.979682 3.630198 2.524335 3.557450 3.574428 28 C 4.563799 4.767140 3.792832 4.698193 4.578842 29 C 4.595423 5.104091 4.332911 5.070867 5.084129 30 C 3.987304 4.385669 3.832032 4.403618 4.703268 31 C 3.276386 3.084967 2.547517 3.130451 3.707538 32 H 3.119893 4.447628 5.127865 6.640191 7.571823 33 H 1.077384 2.827669 3.677453 4.707319 5.882590 34 H 4.652852 2.617256 1.920181 2.505693 3.040649 35 H 4.650621 2.758515 2.158494 1.090113 2.155236 36 H 7.931845 5.585965 5.826697 4.937436 5.690536 37 H 8.646690 6.439007 6.792857 6.298263 7.021406 38 H 10.263872 8.222158 8.525279 8.251429 8.816786 39 H 9.039378 7.172845 6.907086 7.035376 7.137382 40 H 7.155910 5.029577 4.594401 4.575026 4.723024 41 H 4.471118 3.882941 2.718491 3.785194 3.665337 42 H 5.418766 6.151034 5.412202 6.114644 6.041179 43 H 4.457493 5.044655 4.676066 5.090824 5.453521 44 H 2.653065 1.086915 2.180419 2.667931 4.137287 45 H 3.279073 1.087603 2.157068 2.840150 4.205570 46 H 6.161893 4.167622 2.765958 2.155793 1.088097 47 H 6.755828 4.689156 3.499580 2.165697 1.088619 48 H 5.811348 4.236013 2.803072 2.164681 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.425410 0.000000 18 C 2.222774 1.367128 0.000000 19 C 7.717339 6.598690 5.686107 0.000000 20 C 3.586004 2.530526 1.466151 4.220047 0.000000 21 C 4.711679 3.019426 2.496237 3.709493 1.398137 22 C 5.962641 4.395018 3.763841 2.447143 2.416661 23 C 6.306148 5.195535 4.258302 1.427813 2.792235 24 C 5.521384 4.933842 3.752536 2.448201 2.416609 25 C 4.140995 3.756434 2.478202 3.711443 1.397559 26 C 3.835265 6.192552 5.728590 10.280595 6.745021 27 C 4.832325 7.195245 6.543432 10.566943 7.381754 28 C 6.074868 8.472252 7.887049 11.912208 8.757768 29 C 6.521071 8.908563 8.512574 12.927075 9.528911 30 C 5.824396 8.126203 7.909459 12.702178 9.051466 31 C 4.494979 6.773401 6.558164 11.442462 7.717278 32 H 7.039824 8.459046 7.685556 10.041070 7.979477 33 H 5.485202 7.208756 7.030506 11.452481 8.019824 34 H 2.503649 4.249300 3.238409 7.107533 3.831384 35 H 2.116673 4.255869 4.324773 9.777414 5.690272 36 H 3.480404 1.076056 2.205487 6.594695 2.930946 37 H 4.819552 2.726492 2.720137 4.572629 2.154179 38 H 6.849998 5.056392 4.635802 2.664716 3.396907 39 H 6.159561 5.870822 4.619177 2.667141 3.396641 40 H 3.755863 4.023293 2.673796 4.583905 2.142620 41 H 4.855595 7.116031 6.287209 9.838420 6.944580 42 H 7.578585 9.968316 9.584856 13.950864 10.597862 43 H 6.467107 8.670225 8.595816 13.570310 9.808508 44 H 3.050647 4.666842 4.602584 9.546736 5.747196 45 H 2.621848 3.920335 3.444845 7.860536 4.307030 46 H 2.745749 4.790411 4.148546 8.479549 5.022501 47 H 2.700176 4.528987 4.396958 9.376825 5.560219 48 H 3.427234 5.715116 5.378401 10.156578 6.479544 21 22 23 24 25 21 C 0.000000 22 C 1.381194 0.000000 23 C 2.404696 1.398172 0.000000 24 C 2.780673 2.419161 1.396987 0.000000 25 C 2.407824 2.781466 2.405197 1.382456 0.000000 26 C 8.010434 9.054306 9.017918 7.917492 6.705582 27 C 8.711330 9.629379 9.397468 8.181069 7.086259 28 C 10.088212 11.011383 10.762532 9.527849 8.452554 29 C 10.816223 11.836499 11.716788 10.542360 9.389638 30 C 10.267539 11.381433 11.422414 10.346405 9.112536 31 C 8.909738 10.042600 10.138069 9.111330 7.850442 32 H 8.859750 9.422976 9.178484 8.326523 7.691874 33 H 8.965814 10.018716 10.224586 9.407386 8.281644 34 H 5.161850 6.039015 5.864706 4.735541 3.559333 35 H 6.795791 8.059336 8.379486 7.516668 6.144861 36 H 2.916151 4.237659 5.263255 5.278198 4.283536 37 H 1.081002 2.127648 3.379902 3.861485 3.391662 38 H 2.141451 1.080256 2.149756 3.396617 3.861688 39 H 3.860971 3.396955 2.148863 1.080315 2.142152 40 H 3.384470 3.861224 3.385783 2.138434 1.079798 41 H 8.297449 9.103380 8.738241 7.465194 6.468033 42 H 11.891422 12.903189 12.758015 11.564120 10.430533 43 H 10.972626 12.136846 12.263518 11.238047 9.974277 44 H 6.687975 7.863537 8.214869 7.471967 6.225768 45 H 5.276121 6.330530 6.569932 5.821136 4.657016 46 H 6.378093 7.351716 7.219053 6.058804 4.838044 47 H 6.761593 7.902707 8.040232 7.066814 5.765406 48 H 7.788487 8.875646 8.857917 7.737288 6.466778 26 27 28 29 30 26 C 0.000000 27 C 1.390842 0.000000 28 C 2.398655 1.382612 0.000000 29 C 2.816027 2.424465 1.382412 0.000000 30 C 2.437074 2.783414 2.377692 1.387731 0.000000 31 C 1.389658 2.373258 2.711950 2.385199 1.380110 32 H 5.183488 5.182818 5.782346 6.348281 6.342691 33 H 3.340242 4.224865 4.646642 4.370504 3.508224 34 H 3.183017 3.590408 4.972397 5.854282 5.615974 35 H 2.705437 3.936473 4.874055 4.942963 4.030480 36 H 7.235958 8.264001 9.534043 9.935008 9.104284 37 H 8.304144 9.142862 10.501377 11.113228 10.441418 38 H 10.027457 10.649606 12.032208 12.824551 12.320927 39 H 8.147592 8.229616 9.529095 10.638430 10.582166 40 H 5.892509 6.152818 7.500169 8.492549 8.312013 41 H 2.140566 1.078112 2.142557 3.396468 3.861432 42 H 3.895370 3.394929 2.139103 1.079619 2.158967 43 H 3.399962 3.862728 3.372343 2.159775 1.079916 44 H 2.887012 4.182731 5.160535 5.220509 4.249730 45 H 3.444927 4.433606 5.670265 6.125475 5.452999 46 H 3.359196 3.616847 4.722812 5.487933 5.324368 47 H 3.998258 4.617606 5.529449 5.916085 5.449251 48 H 2.664537 3.043432 3.801001 4.218037 3.951756 31 32 33 34 35 31 C 0.000000 32 H 5.784919 0.000000 33 H 2.897889 4.150035 0.000000 34 H 4.418031 5.319486 5.200120 0.000000 35 H 2.795796 7.020206 4.412444 3.510863 0.000000 36 H 7.755260 9.303780 8.052664 5.284450 5.196721 37 H 9.066025 9.275547 9.017806 5.699260 6.814706 38 H 10.967941 10.217440 10.811798 7.063267 8.930244 39 H 9.418743 8.366774 9.793717 5.001718 8.048086 40 H 7.106896 7.203052 7.770247 2.753761 5.593369 41 H 3.357589 5.080152 4.917403 3.149792 4.415068 42 H 3.376613 7.039577 5.143389 6.903033 5.941012 43 H 2.128565 7.028469 3.755590 6.533559 4.520532 44 H 2.960269 5.149506 2.562768 3.526833 2.457738 45 H 4.132077 4.662044 3.720872 2.376762 3.251344 46 H 4.351171 7.430387 6.361104 2.581156 3.053565 47 H 4.501219 8.586115 6.690164 3.872755 2.513858 48 H 3.199968 7.619239 5.749627 3.675952 2.478453 36 37 38 39 40 36 H 0.000000 37 H 2.283560 0.000000 38 H 4.694998 2.453451 0.000000 39 H 6.291091 4.941749 4.287088 0.000000 40 H 4.752802 4.282704 4.941461 2.469768 0.000000 41 H 8.189366 8.841135 10.147735 7.409403 5.483277 42 H 10.990028 12.191731 13.895884 11.621842 9.514025 43 H 9.595146 11.060877 13.042043 11.528060 9.220040 44 H 5.530400 6.675682 8.659986 8.024446 5.823815 45 H 4.820561 5.442113 7.169037 6.361082 4.323326 46 H 5.807051 6.822096 8.376485 6.278605 3.953121 47 H 5.430833 6.960028 8.834577 7.472831 5.096737 48 H 6.718933 8.081148 9.867299 7.989595 5.618346 41 42 43 44 45 41 H 0.000000 42 H 4.275929 0.000000 43 H 4.940800 2.519933 0.000000 44 H 4.640669 6.229936 4.702391 0.000000 45 H 4.474392 7.182395 6.118840 1.768791 0.000000 46 H 3.382041 6.440511 6.187225 4.648652 4.319711 47 H 4.731612 6.820514 6.074857 4.775408 4.899777 48 H 3.324444 5.108109 4.707147 4.427838 4.770881 46 47 48 46 H 0.000000 47 H 1.770494 0.000000 48 H 1.767592 1.767883 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393428 0.0703517 0.0656439 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.7057461053 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.6659235508 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65150.chk" B after Tr= 0.000021 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= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 3472 3294. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 199 130. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54787844 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 -0.000000304 0.000000511 -0.000000536 2 9 0.000000962 0.000001067 0.000000256 3 9 0.000001016 0.000000757 0.000000452 4 8 0.000000107 0.000000044 0.000000085 5 7 0.000000788 -0.000000265 0.000000842 6 7 0.000000481 -0.000000367 0.000000767 7 7 0.000001593 -0.000000175 0.000001331 8 7 -0.000000482 0.000000025 -0.000000539 9 7 -0.000002187 -0.000002216 -0.000000602 10 6 0.000000965 -0.000000456 0.000001195 11 6 0.000001118 -0.000000010 0.000001037 12 6 0.000000531 0.000000171 0.000000350 13 6 0.000000283 0.000000327 0.000000062 14 6 0.000000101 0.000000608 -0.000000304 15 6 -0.000000036 0.000000867 -0.000000554 16 6 -0.000000052 0.000000284 -0.000000317 17 6 -0.000000842 0.000000047 -0.000000607 18 6 -0.000000717 -0.000000166 -0.000000641 19 6 -0.000001803 -0.000001987 -0.000000471 20 6 -0.000000994 -0.000000714 -0.000000430 21 6 -0.000001248 -0.000000937 -0.000000510 22 6 -0.000001489 -0.000001373 -0.000000621 23 6 -0.000001599 -0.000001503 -0.000000484 24 6 -0.000001300 -0.000001279 -0.000000344 25 6 -0.000001091 -0.000000808 -0.000000554 26 6 0.000000658 0.000000618 0.000000280 27 6 0.000000711 0.000000560 0.000000262 28 6 0.000000987 0.000000843 0.000000424 29 6 0.000001310 0.000001174 0.000000456 30 6 0.000001303 0.000001256 0.000000386 31 6 0.000000988 0.000000998 0.000000302 32 1 0.000000946 -0.000000822 0.000001390 33 1 0.000001175 0.000000459 0.000000867 34 1 -0.000000142 -0.000000165 -0.000000027 35 1 0.000000303 0.000000912 -0.000000277 36 1 -0.000000859 -0.000000022 -0.000000767 37 1 -0.000001203 -0.000000812 -0.000000624 38 1 -0.000001701 -0.000001532 -0.000000638 39 1 -0.000001392 -0.000001384 -0.000000436 40 1 -0.000000902 -0.000000633 -0.000000439 41 1 0.000000469 0.000000288 0.000000232 42 1 0.000001534 0.000001385 0.000000564 43 1 0.000001521 0.000001519 0.000000457 44 1 0.000000573 0.000000391 0.000000339 45 1 0.000000239 -0.000000147 0.000000280 46 1 -0.000000251 0.000000574 -0.000000572 47 1 -0.000000231 0.000001019 -0.000000831 48 1 0.000000163 0.000001066 -0.000000487 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002216 RMS 0.000000861 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000230 RMS 0.000000048 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 55 DE= -4.27D-11 DEPred=-9.97D-12 R= 4.29D+00 Trust test= 4.29D+00 RLast= 9.20D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 0 1 1 -1 0 0 Eigenvalues --- 0.00157 0.00177 0.00310 0.00371 0.00695 Eigenvalues --- 0.00869 0.01127 0.01356 0.01697 0.01762 Eigenvalues --- 0.01835 0.01869 0.01935 0.02111 0.02124 Eigenvalues --- 0.02183 0.02192 0.02220 0.02230 0.02236 Eigenvalues --- 0.02246 0.02257 0.02267 0.02276 0.02283 Eigenvalues --- 0.02300 0.02311 0.02317 0.02334 0.02399 Eigenvalues --- 0.02501 0.02594 0.02657 0.03763 0.04551 Eigenvalues --- 0.04918 0.05016 0.05382 0.05464 0.05607 Eigenvalues --- 0.05706 0.05995 0.06449 0.06740 0.07292 Eigenvalues --- 0.07634 0.08149 0.08326 0.09526 0.12787 Eigenvalues --- 0.15545 0.15733 0.15872 0.15942 0.15988 Eigenvalues --- 0.15999 0.16000 0.16001 0.16006 0.16011 Eigenvalues --- 0.16032 0.16091 0.16283 0.16701 0.17104 Eigenvalues --- 0.19026 0.19638 0.20881 0.22053 0.22255 Eigenvalues --- 0.22716 0.23007 0.23172 0.23739 0.24050 Eigenvalues --- 0.24453 0.24630 0.24889 0.25001 0.25025 Eigenvalues --- 0.25388 0.25809 0.26028 0.26156 0.27270 Eigenvalues --- 0.29626 0.29814 0.30574 0.30974 0.32529 Eigenvalues --- 0.33739 0.34642 0.34720 0.34986 0.35053 Eigenvalues --- 0.35131 0.35263 0.35485 0.35855 0.35950 Eigenvalues --- 0.35992 0.36024 0.36034 0.36046 0.36196 Eigenvalues --- 0.36473 0.36521 0.36739 0.37282 0.38183 Eigenvalues --- 0.39243 0.41219 0.41404 0.42665 0.42924 Eigenvalues --- 0.43461 0.44240 0.46124 0.46425 0.47147 Eigenvalues --- 0.47233 0.47497 0.47931 0.48144 0.48455 Eigenvalues --- 0.48861 0.50184 0.50630 0.52697 0.53013 Eigenvalues --- 0.53063 0.54151 0.54731 0.56275 0.60643 Eigenvalues --- 0.65150 0.68822 1.28973 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-4.72354636D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.36066 0.63934 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002077 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27545 0.00000 0.00000 -0.00000 0.00000 3.27545 R2 3.23734 -0.00000 -0.00000 -0.00000 -0.00000 3.23734 R3 2.56532 0.00000 -0.00000 -0.00000 -0.00000 2.56532 R4 2.53478 0.00000 0.00000 0.00000 0.00000 2.53478 R5 2.65006 -0.00000 0.00000 0.00000 0.00000 2.65006 R6 1.83392 0.00000 -0.00000 0.00000 0.00000 1.83392 R7 2.54775 -0.00000 -0.00000 0.00000 -0.00000 2.54775 R8 2.54093 0.00000 -0.00000 -0.00000 -0.00000 2.54093 R9 2.72097 -0.00000 -0.00000 0.00000 0.00000 2.72097 R10 2.49165 -0.00000 -0.00000 0.00000 -0.00000 2.49165 R11 2.56303 -0.00000 -0.00000 0.00000 -0.00000 2.56303 R12 2.48691 0.00000 0.00000 0.00000 0.00000 2.48691 R13 2.45779 -0.00000 -0.00000 -0.00000 -0.00000 2.45779 R14 2.60049 0.00000 0.00000 0.00000 0.00000 2.60049 R15 2.18994 -0.00000 -0.00000 -0.00000 -0.00000 2.18994 R16 2.03545 -0.00000 -0.00000 0.00000 -0.00000 2.03545 R17 2.03596 0.00000 0.00000 -0.00000 0.00000 2.03596 R18 2.92436 -0.00000 -0.00000 -0.00000 -0.00000 2.92436 R19 2.05397 0.00000 0.00000 0.00000 0.00000 2.05397 R20 2.05527 -0.00000 -0.00000 0.00000 -0.00000 2.05527 R21 2.95011 -0.00000 -0.00000 -0.00000 -0.00000 2.95011 R22 2.86655 -0.00000 0.00000 -0.00000 -0.00000 2.86655 R23 2.88940 -0.00000 0.00000 -0.00000 0.00000 2.88940 R24 2.83308 0.00000 0.00000 -0.00000 0.00000 2.83308 R25 2.06002 0.00000 0.00000 0.00000 0.00000 2.06002 R26 2.05621 -0.00000 0.00000 0.00000 0.00000 2.05621 R27 2.05719 0.00000 0.00000 0.00000 0.00000 2.05719 R28 2.05700 0.00000 -0.00000 -0.00000 -0.00000 2.05700 R29 2.58350 0.00000 0.00000 0.00000 0.00000 2.58350 R30 2.03345 -0.00000 -0.00000 -0.00000 -0.00000 2.03345 R31 2.77062 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000131 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.962339D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901146 8.086289 6.690735 2 9 0 -1.728372 11.014377 3.034127 3 9 0 2.309240 9.219950 -0.088453 4 8 0 1.183027 8.321562 4.465792 5 7 0 1.082097 11.276537 4.991513 6 7 0 2.353295 11.065673 5.388071 7 7 0 2.189101 12.999845 4.228911 8 7 0 -0.473190 7.322535 6.508627 9 7 0 3.562753 4.012985 12.045124 10 6 0 2.973039 12.125797 4.907899 11 6 0 1.006457 12.426899 4.299482 12 6 0 0.044184 10.308588 5.234527 13 6 0 0.064050 9.132851 4.228538 14 6 0 -1.251566 8.307415 4.386442 15 6 0 -1.243528 7.077577 3.477986 16 6 0 -1.419507 7.883120 5.814509 17 6 0 -2.169785 7.365904 8.062214 18 6 0 -0.873567 7.026031 7.791394 19 6 0 2.812858 4.525966 11.325764 20 6 0 0.072006 6.389151 8.713280 21 6 0 -0.186719 6.321769 10.085616 22 6 0 0.705732 5.710502 10.944440 23 6 0 1.886738 5.156819 10.440905 24 6 0 2.159048 5.224986 9.072413 25 6 0 1.257270 5.835914 8.221091 26 6 0 0.181202 9.636756 2.802573 27 6 0 1.215633 9.197576 1.983112 28 6 0 1.303586 9.659262 0.682834 29 6 0 0.394443 10.553038 0.148338 30 6 0 -0.638784 11.002662 0.958324 31 6 0 -0.723226 10.538854 2.255419 32 1 0 4.028613 12.277128 5.059662 33 1 0 0.081371 12.794392 3.887267 34 1 0 1.035051 7.887700 5.321172 35 1 0 -2.084293 8.956768 4.115791 36 1 0 -2.728242 7.215784 8.969677 37 1 0 -1.085702 6.764880 10.490644 38 1 0 0.501066 5.664452 12.004131 39 1 0 3.072583 4.797635 8.685237 40 1 0 1.460708 5.884158 7.161729 41 1 0 1.945493 8.504572 2.369604 42 1 0 0.500684 10.889588 -0.871968 43 1 0 -1.373829 11.707986 0.599932 44 1 0 -0.910524 10.826671 5.195703 45 1 0 0.187954 9.910934 6.236566 46 1 0 -0.383974 6.452759 3.711920 47 1 0 -2.151508 6.493591 3.618074 48 1 0 -1.181178 7.376824 2.433267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829066 0.000000 3 F 8.625004 5.410432 0.000000 4 O 4.656843 4.216297 4.776673 0.000000 5 N 5.378779 3.434942 5.616181 3.003073 0.000000 6 N 6.179224 4.712079 5.779356 3.122543 1.348209 7 N 7.490942 4.551503 5.739484 4.791098 2.185591 8 N 2.551755 5.222771 7.406995 2.813234 4.511617 9 N 9.329699 12.578298 13.263012 9.037324 10.424312 10 C 7.348617 5.181654 5.817914 4.227506 2.074583 11 C 6.310970 3.328007 5.588895 4.112497 1.344604 12 C 3.966626 2.912362 5.886402 2.415820 1.439876 13 C 3.993757 2.859988 4.866710 1.402351 2.492778 14 C 2.842495 3.063290 5.791091 2.435926 3.824628 15 C 3.753259 3.991301 5.470960 2.900247 5.032948 16 C 1.733293 4.198892 7.108841 2.963857 4.295419 17 C 1.713126 6.227991 9.483276 5.008881 5.941128 18 C 2.539030 6.266513 8.776989 4.119176 5.452592 19 C 8.173692 11.466189 12.351983 8.007629 9.417456 20 C 3.976255 7.542338 9.512578 4.796846 6.225622 21 C 4.691147 8.609342 10.869266 6.120278 7.218692 22 C 6.062009 9.830006 11.688122 7.001309 8.158416 23 C 6.750511 10.111398 11.294022 6.797999 8.233728 24 C 6.282118 9.224423 9.995187 5.635811 7.377997 25 C 4.969769 7.914236 9.033652 4.504024 6.329395 26 C 5.198328 2.365994 3.613904 2.345141 2.879575 27 C 6.351735 3.615600 2.342618 2.632899 3.659288 28 C 7.499926 4.069113 1.341349 4.014318 4.607532 29 C 7.729729 3.612056 2.345132 4.923592 4.944964 30 C 6.817921 2.344418 3.600646 4.775942 4.393524 31 C 5.516379 1.357507 4.053282 3.665506 3.359997 32 H 8.261058 6.232191 6.229420 4.908823 3.112520 33 H 6.238675 2.677960 5.791924 4.642687 2.127133 34 H 4.172384 4.758486 5.715111 0.970468 3.405159 35 H 2.838189 2.351687 6.086712 3.346844 4.021722 36 H 2.445660 7.117570 10.556638 6.066774 6.843551 37 H 4.413759 8.606445 11.378502 6.623386 7.436051 38 H 6.758144 10.679563 12.733485 8.021961 9.000550 39 H 7.104838 9.676368 9.854806 5.813106 7.718925 40 H 4.908868 7.316179 8.025749 3.645013 5.825026 41 H 6.506692 4.498666 2.585754 2.238046 3.911988 42 H 8.753593 4.499093 2.583111 5.962552 5.904928 43 H 7.248949 2.555797 4.497688 5.740231 5.050119 44 H 3.702349 2.318732 6.393022 3.345339 2.052953 45 H 3.616370 3.891723 6.706950 2.579130 2.052930 46 H 4.228228 4.803662 5.417895 2.552693 5.201496 47 H 3.541171 4.577942 6.408560 3.896053 5.934569 48 H 4.646252 3.727230 4.683930 3.257783 5.184090 6 7 8 9 10 6 N 0.000000 7 N 2.260892 0.000000 8 N 4.822422 6.672087 0.000000 9 N 9.773410 11.989319 7.608860 0.000000 10 C 1.318526 1.356297 6.124554 10.821528 0.000000 11 C 2.202711 1.316014 5.755364 11.718514 2.080451 12 C 2.434902 3.585358 3.287480 9.919637 3.462243 13 C 3.212625 4.412423 2.960521 9.977624 4.228649 14 C 4.648255 5.820816 2.465670 10.013751 5.718325 15 C 5.700042 6.886225 3.136593 10.290186 6.731168 16 C 4.954244 6.458873 1.300605 8.866873 6.173873 17 C 6.426320 8.089215 2.300859 7.743877 7.684721 18 C 5.701518 7.599847 1.376120 6.844969 7.008462 19 C 8.845064 11.070728 6.467125 1.158867 9.948471 20 C 6.175042 8.263953 2.455389 5.378910 7.470343 21 C 7.143055 9.194684 3.725379 4.819616 8.395211 22 C 7.890853 10.021639 4.864663 3.500805 9.095962 23 C 7.788669 10.009663 5.071725 2.586678 8.964422 24 C 6.908381 9.160177 4.231002 3.503762 8.101046 25 C 6.047946 8.253951 2.852554 4.823023 7.313257 26 C 3.666688 4.168509 4.417996 11.335186 4.292095 27 C 4.046950 4.522002 5.181524 11.559976 4.496369 28 C 5.021866 4.951595 6.523581 12.887433 5.169337 29 C 5.617357 5.085149 7.186252 13.940732 5.637034 30 C 5.345949 4.762606 6.661579 13.763199 5.468624 31 C 4.422220 4.293343 5.338259 12.521778 4.818342 32 H 2.093362 2.143891 6.849360 10.830964 1.077111 33 H 3.225294 2.145101 6.092643 12.481337 3.138543 34 H 3.441185 5.353400 2.001063 8.161754 4.678468 35 H 5.075270 5.883975 3.315425 10.918079 6.020531 36 H 7.312425 8.950446 3.339673 7.700190 8.550489 37 H 7.507315 9.423822 4.067261 5.621163 8.739557 38 H 8.739347 10.821806 5.822282 3.478930 9.910405 39 H 7.118776 9.376333 4.866749 3.484937 8.245008 40 H 5.548934 7.730781 2.497084 5.636261 6.806243 41 H 3.979534 4.870713 4.937484 10.789142 4.540052 42 H 6.530794 5.772599 8.255028 14.950425 6.406841 43 H 6.101664 5.247176 7.413233 14.648390 6.134200 44 H 3.278208 3.907051 3.767493 10.646647 4.105195 45 H 2.596550 4.192450 2.685319 8.939487 3.798378 46 H 5.619707 7.053533 2.930195 9.537895 6.699498 47 H 6.658084 7.845084 3.443718 10.479569 7.723107 48 H 5.901777 6.797166 4.136756 11.234237 6.777467 11 12 13 14 15 11 C 0.000000 12 C 2.507492 0.000000 13 C 3.426940 1.547503 0.000000 14 C 4.698551 2.530397 1.561129 0.000000 15 C 5.861104 3.896547 2.548969 1.529006 0.000000 16 C 5.369035 2.891655 2.505609 1.499202 2.477743 17 C 7.061186 4.642938 4.775898 3.903956 4.685748 18 C 6.700546 4.260871 4.244027 3.657667 4.329552 19 C 10.726438 8.843497 8.896626 8.886680 9.195250 20 C 7.537188 5.240657 5.257458 4.914581 5.441770 21 C 8.495624 6.283400 6.501572 6.128399 6.734157 22 C 9.452825 7.360921 7.564891 7.319994 7.836865 23 C 9.557512 7.552623 7.597666 7.512106 7.872111 24 C 8.716472 6.711560 6.566853 6.564448 6.804942 25 C 7.673526 5.513253 5.313573 5.206449 5.503887 26 C 3.272107 2.526763 1.516911 2.515673 3.005900 27 C 3.979680 3.630198 2.524335 3.557450 3.574426 28 C 4.563797 4.767140 3.792832 4.698192 4.578840 29 C 4.595423 5.104092 4.332911 5.070867 5.084126 30 C 3.987306 4.385669 3.832032 4.403618 4.703266 31 C 3.276387 3.084967 2.547517 3.130451 3.707536 32 H 3.119893 4.447628 5.127865 6.640191 7.571823 33 H 1.077384 2.827669 3.677451 4.707320 5.882588 34 H 4.652848 2.617255 1.920181 2.505693 3.040651 35 H 4.650622 2.758515 2.158494 1.090113 2.155236 36 H 7.931860 5.585976 5.826701 4.937436 5.690531 37 H 8.646738 6.439044 6.792879 6.298270 7.021401 38 H 10.263904 8.222182 8.525293 8.251433 8.816784 39 H 9.039325 7.172810 6.907064 7.035372 7.137396 40 H 7.155855 5.029535 4.594374 4.575021 4.723040 41 H 4.471115 3.882941 2.718491 3.785193 3.665335 42 H 5.418766 6.151035 5.412202 6.114644 6.041176 43 H 4.457496 5.044655 4.676066 5.090824 5.453518 44 H 2.653066 1.086915 2.180419 2.667932 4.137288 45 H 3.279073 1.087603 2.157068 2.840149 4.205570 46 H 6.161890 4.167622 2.765956 2.155793 1.088097 47 H 6.755828 4.689157 3.499580 2.165697 1.088619 48 H 5.811348 4.236013 2.803073 2.164681 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.425409 0.000000 18 C 2.222775 1.367128 0.000000 19 C 7.717339 6.598692 5.686108 0.000000 20 C 3.586004 2.530526 1.466151 4.220047 0.000000 21 C 4.711681 3.019424 2.496237 3.709493 1.398137 22 C 5.962643 4.395018 3.763842 2.447143 2.416661 23 C 6.306149 5.195537 4.258303 1.427813 2.792236 24 C 5.521383 4.933845 3.752536 2.448201 2.416609 25 C 4.140993 3.756437 2.478202 3.711443 1.397559 26 C 3.835266 6.192555 5.728591 10.280592 6.745022 27 C 4.832324 7.195246 6.543432 10.566939 7.381753 28 C 6.074867 8.472253 7.887049 11.912204 8.757767 29 C 6.521071 8.908565 8.512575 12.927072 9.528911 30 C 5.824397 8.126207 7.909461 12.702175 9.051467 31 C 4.494981 6.773405 6.558167 11.442459 7.717279 32 H 7.039823 8.459054 7.685555 10.041046 7.979469 33 H 5.485206 7.208771 7.030512 11.452473 8.019825 34 H 2.503648 4.249301 3.238409 7.107530 3.831383 35 H 2.116673 4.255869 4.324773 9.777413 5.690272 36 H 3.480403 1.076056 2.205487 6.594699 2.930947 37 H 4.819557 2.726488 2.720138 4.572629 2.154179 38 H 6.850000 5.056391 4.635802 2.664716 3.396907 39 H 6.159559 5.870825 4.619178 2.667142 3.396641 40 H 3.755860 4.023298 2.673797 4.583905 2.142620 41 H 4.855594 7.116031 6.287208 9.838416 6.944579 42 H 7.578585 9.968318 9.584857 13.950860 10.597861 43 H 6.467109 8.670230 8.595818 13.570307 9.808509 44 H 3.050652 4.666855 4.602591 9.546733 5.747199 45 H 2.621849 3.920345 3.444849 7.860531 4.307030 46 H 2.745750 4.790409 4.148548 8.479557 5.022506 47 H 2.700174 4.528979 4.396956 9.376831 5.560220 48 H 3.427234 5.715112 5.378401 10.156585 6.479547 21 22 23 24 25 21 C 0.000000 22 C 1.381194 0.000000 23 C 2.404696 1.398172 0.000000 24 C 2.780672 2.419160 1.396986 0.000000 25 C 2.407824 2.781466 2.405197 1.382456 0.000000 26 C 8.010445 9.054314 9.017916 7.917480 6.705569 27 C 8.711339 9.629386 9.397465 8.181056 7.086246 28 C 10.088221 11.011390 10.762529 9.527836 8.452542 29 C 10.816233 11.836506 11.716786 10.542347 9.389626 30 C 10.267551 11.381441 11.422412 10.346393 9.112524 31 C 8.909750 10.042609 10.138067 9.111317 7.850430 32 H 8.859771 9.422990 9.178465 8.326473 7.691828 33 H 8.965839 10.018734 10.224581 9.407358 8.281617 34 H 5.161860 6.039022 5.864704 4.735528 3.559317 35 H 6.795795 8.059339 8.379485 7.516665 6.144857 36 H 2.916148 4.237658 5.263258 5.278204 4.283541 37 H 1.081002 2.127648 3.379902 3.861484 3.391662 38 H 2.141451 1.080256 2.149756 3.396617 3.861688 39 H 3.860971 3.396955 2.148863 1.080315 2.142152 40 H 3.384470 3.861224 3.385782 2.138434 1.079798 41 H 8.297458 9.103386 8.738238 7.465181 6.468020 42 H 11.891432 12.903196 12.758013 11.564108 10.430521 43 H 10.972637 12.136855 12.263517 11.238036 9.974266 44 H 6.687996 7.863552 8.214867 7.471949 6.225750 45 H 5.276142 6.330546 6.569927 5.821112 4.656991 46 H 6.378093 7.351718 7.219061 6.058818 4.838058 47 H 6.761584 7.902701 8.040237 7.066828 5.765420 48 H 7.788487 8.875648 8.857923 7.737297 6.466787 26 27 28 29 30 26 C 0.000000 27 C 1.390842 0.000000 28 C 2.398655 1.382612 0.000000 29 C 2.816027 2.424465 1.382412 0.000000 30 C 2.437074 2.783414 2.377692 1.387731 0.000000 31 C 1.389658 2.373258 2.711950 2.385199 1.380110 32 H 5.183492 5.182823 5.782354 6.348290 6.342699 33 H 3.340238 4.224860 4.646637 4.370500 3.508222 34 H 3.183017 3.590407 4.972396 5.854282 5.615973 35 H 2.705438 3.936473 4.874056 4.942964 4.030481 36 H 7.235961 8.264002 9.534044 9.935011 9.104288 37 H 8.304165 9.142880 10.501395 11.113248 10.441440 38 H 10.027471 10.649619 12.032220 12.824565 12.320941 39 H 8.147571 8.229594 9.529073 10.638409 10.582145 40 H 5.892484 6.152793 7.500146 8.492527 8.311990 41 H 2.140567 1.078112 2.142557 3.396468 3.861432 42 H 3.895370 3.394929 2.139103 1.079619 2.158967 43 H 3.399962 3.862728 3.372343 2.159775 1.079916 44 H 2.887011 4.182730 5.160535 5.220508 4.249729 45 H 3.444928 4.433607 5.670266 6.125476 5.453000 46 H 3.359192 3.616841 4.722805 5.487927 5.324363 47 H 3.998258 4.617605 5.529448 5.916084 5.449251 48 H 2.664536 3.043432 3.800999 4.218035 3.951753 31 32 33 34 35 31 C 0.000000 32 H 5.784924 0.000000 33 H 2.897888 4.150035 0.000000 34 H 4.418031 5.319481 5.200117 0.000000 35 H 2.795797 7.020207 4.412446 3.510863 0.000000 36 H 7.755265 9.303790 8.052682 5.284452 5.196720 37 H 9.066047 9.275595 9.017853 5.699278 6.814713 38 H 10.967956 10.217471 10.811830 7.063279 8.930248 39 H 9.418722 8.366696 9.793671 5.001697 8.048081 40 H 7.106872 7.202977 7.770199 2.753727 5.593362 41 H 3.357589 5.080156 4.917398 3.149792 4.415068 42 H 3.376613 7.039587 5.143385 6.903033 5.941013 43 H 2.128565 7.028477 3.755590 6.533559 4.520533 44 H 2.960268 5.149506 2.562770 3.526833 2.457739 45 H 4.132077 4.662043 3.720873 2.376761 3.251342 46 H 4.351168 7.430384 6.361101 2.581159 3.053565 47 H 4.501219 8.586115 6.690165 3.872756 2.513858 48 H 3.199966 7.619242 5.749624 3.675956 2.478452 36 37 38 39 40 36 H 0.000000 37 H 2.283548 0.000000 38 H 4.694994 2.453450 0.000000 39 H 6.291098 4.941749 4.287088 0.000000 40 H 4.752810 4.282704 4.941461 2.469767 0.000000 41 H 8.189367 8.841152 10.147746 7.409381 5.483251 42 H 10.990030 12.191751 13.895897 11.621821 9.514003 43 H 9.595152 11.060900 13.042058 11.528039 9.220019 44 H 5.530414 6.675720 8.660010 8.024417 5.823781 45 H 4.820573 5.442154 7.169062 6.361046 4.323280 46 H 5.807048 6.822093 8.376484 6.278623 3.953143 47 H 5.430823 6.960011 8.834566 7.472853 5.096763 48 H 6.718928 8.081146 9.867299 7.989607 5.618359 41 42 43 44 45 41 H 0.000000 42 H 4.275929 0.000000 43 H 4.940800 2.519933 0.000000 44 H 4.640669 6.229935 4.702391 0.000000 45 H 4.474393 7.182396 6.118840 1.768791 0.000000 46 H 3.382036 6.440505 6.187220 4.648653 4.319712 47 H 4.731610 6.820512 6.074857 4.775410 4.899777 48 H 3.324445 5.108106 4.707143 4.427837 4.770881 46 47 48 46 H 0.000000 47 H 1.770494 0.000000 48 H 1.767592 1.767883 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393425 0.0703518 0.0656439 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.7056742831 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.6658517312 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65150.chk" B after Tr= -0.000014 -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= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2609 5. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 4.00D-15 for 2729 376. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54787844 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 -0.000000289 0.000000529 -0.000000602 2 9 0.000000987 0.000001056 0.000000247 3 9 0.000001011 0.000000762 0.000000453 4 8 0.000000101 0.000000019 0.000000080 5 7 0.000000736 -0.000000027 0.000000694 6 7 0.000000678 -0.000000506 0.000000898 7 7 0.000001214 -0.000000181 0.000001272 8 7 -0.000000452 -0.000000054 -0.000000351 9 7 -0.000002096 -0.000002292 -0.000000517 10 6 0.000000988 -0.000000552 0.000001228 11 6 0.000001157 0.000000123 0.000000975 12 6 0.000000451 0.000000102 0.000000362 13 6 0.000000346 0.000000345 0.000000092 14 6 0.000000107 0.000000630 -0.000000281 15 6 -0.000000057 0.000000833 -0.000000570 16 6 -0.000000249 0.000000375 -0.000000438 17 6 -0.000000629 0.000000019 -0.000000648 18 6 -0.000000717 -0.000000242 -0.000000478 19 6 -0.000001853 -0.000001946 -0.000000505 20 6 -0.000001023 -0.000000657 -0.000000554 21 6 -0.000001240 -0.000000903 -0.000000612 22 6 -0.000001544 -0.000001312 -0.000000560 23 6 -0.000001591 -0.000001498 -0.000000552 24 6 -0.000001368 -0.000001262 -0.000000509 25 6 -0.000001105 -0.000000848 -0.000000439 26 6 0.000000676 0.000000641 0.000000219 27 6 0.000000689 0.000000568 0.000000286 28 6 0.000001001 0.000000834 0.000000410 29 6 0.000001303 0.000001183 0.000000465 30 6 0.000001290 0.000001254 0.000000414 31 6 0.000000979 0.000000981 0.000000300 32 1 0.000000999 -0.000000820 0.000001404 33 1 0.000001319 0.000000402 0.000000938 34 1 -0.000000136 -0.000000143 -0.000000035 35 1 0.000000311 0.000000901 -0.000000267 36 1 -0.000000857 -0.000000031 -0.000000756 37 1 -0.000001192 -0.000000777 -0.000000604 38 1 -0.000001689 -0.000001512 -0.000000609 39 1 -0.000001409 -0.000001411 -0.000000422 40 1 -0.000000909 -0.000000669 -0.000000421 41 1 0.000000461 0.000000300 0.000000237 42 1 0.000001540 0.000001386 0.000000558 43 1 0.000001521 0.000001516 0.000000459 44 1 0.000000615 0.000000366 0.000000331 45 1 0.000000229 -0.000000139 0.000000295 46 1 -0.000000248 0.000000572 -0.000000575 47 1 -0.000000224 0.000001029 -0.000000832 48 1 0.000000172 0.000001058 -0.000000484 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002292 RMS 0.000000859 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000055 RMS 0.000000013 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 56 DE= 3.82D-11 DEPred=-1.96D-11 R=-1.95D+00 Trust test=-1.95D+00 RLast= 5.92D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 0 1 1 -1 0 0 Eigenvalues --- 0.00164 0.00219 0.00295 0.00366 0.00693 Eigenvalues --- 0.00865 0.01128 0.01358 0.01696 0.01756 Eigenvalues --- 0.01832 0.01868 0.01935 0.02111 0.02124 Eigenvalues --- 0.02183 0.02192 0.02220 0.02230 0.02236 Eigenvalues --- 0.02245 0.02257 0.02267 0.02276 0.02283 Eigenvalues --- 0.02301 0.02311 0.02317 0.02334 0.02399 Eigenvalues --- 0.02501 0.02595 0.02656 0.03758 0.04554 Eigenvalues --- 0.04848 0.05007 0.05376 0.05454 0.05607 Eigenvalues --- 0.05707 0.06001 0.06431 0.06729 0.07217 Eigenvalues --- 0.07564 0.08141 0.08279 0.09522 0.12786 Eigenvalues --- 0.15507 0.15706 0.15871 0.15936 0.15987 Eigenvalues --- 0.15999 0.16000 0.16001 0.16006 0.16009 Eigenvalues --- 0.16031 0.16086 0.16276 0.16689 0.17091 Eigenvalues --- 0.19020 0.19643 0.20876 0.22054 0.22225 Eigenvalues --- 0.22744 0.23005 0.23126 0.23734 0.24033 Eigenvalues --- 0.24451 0.24631 0.24879 0.25001 0.25020 Eigenvalues --- 0.25391 0.25757 0.25989 0.26140 0.27264 Eigenvalues --- 0.29600 0.29767 0.30572 0.30949 0.32526 Eigenvalues --- 0.33737 0.34618 0.34737 0.34988 0.35051 Eigenvalues --- 0.35132 0.35271 0.35487 0.35855 0.35950 Eigenvalues --- 0.35991 0.36025 0.36031 0.36044 0.36195 Eigenvalues --- 0.36475 0.36516 0.36750 0.37278 0.38185 Eigenvalues --- 0.39227 0.41222 0.41406 0.42676 0.42916 Eigenvalues --- 0.43430 0.44209 0.46125 0.46420 0.47128 Eigenvalues --- 0.47232 0.47498 0.47921 0.48167 0.48452 Eigenvalues --- 0.48858 0.50114 0.50647 0.52643 0.53006 Eigenvalues --- 0.53063 0.54139 0.54707 0.56257 0.60638 Eigenvalues --- 0.64999 0.68669 1.28926 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-3.07011955D-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= 1.63652584D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001494 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27545 -0.00000 0.00000 -0.00000 -0.00000 3.27545 R2 3.23734 0.00000 0.00000 0.00000 0.00000 3.23734 R3 2.56532 -0.00000 0.00000 0.00000 0.00000 2.56532 R4 2.53478 0.00000 0.00000 -0.00000 -0.00000 2.53478 R5 2.65006 -0.00000 0.00000 -0.00000 -0.00000 2.65006 R6 1.83392 0.00000 0.00000 0.00000 0.00000 1.83392 R7 2.54775 0.00000 0.00000 0.00000 0.00000 2.54775 R8 2.54093 -0.00000 0.00000 0.00000 0.00000 2.54093 R9 2.72097 0.00000 0.00000 0.00000 0.00000 2.72097 R10 2.49165 0.00000 0.00000 0.00000 0.00000 2.49165 R11 2.56303 0.00000 0.00000 0.00000 0.00000 2.56303 R12 2.48691 -0.00000 0.00000 -0.00000 -0.00000 2.48691 R13 2.45779 0.00000 0.00000 0.00000 0.00000 2.45779 R14 2.60049 -0.00000 0.00000 -0.00000 -0.00000 2.60049 R15 2.18994 0.00000 0.00000 0.00000 0.00000 2.18994 R16 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R17 2.03596 -0.00000 0.00000 -0.00000 -0.00000 2.03596 R18 2.92436 0.00000 0.00000 0.00000 0.00000 2.92436 R19 2.05397 -0.00000 0.00000 -0.00000 -0.00000 2.05397 R20 2.05527 0.00000 0.00000 0.00000 0.00000 2.05527 R21 2.95011 0.00000 0.00000 0.00000 0.00000 2.95011 R22 2.86655 0.00000 0.00000 0.00000 0.00000 2.86655 R23 2.88940 0.00000 0.00000 -0.00000 -0.00000 2.88940 R24 2.83308 -0.00000 0.00000 -0.00000 -0.00000 2.83308 R25 2.06002 -0.00000 0.00000 -0.00000 -0.00000 2.06002 R26 2.05621 0.00000 0.00000 -0.00000 -0.00000 2.05621 R27 2.05719 0.00000 0.00000 -0.00000 -0.00000 2.05719 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58350 -0.00000 0.00000 -0.00000 -0.00000 2.58350 R30 2.03345 0.00000 0.00000 0.00000 0.00000 2.03345 R31 2.77062 -0.00000 0.00000 -0.00000 -0.00000 2.77062 R32 2.69818 0.00000 0.00000 0.00000 0.00000 2.69818 R33 2.64210 -0.00000 0.00000 -0.00000 -0.00000 2.64210 R34 2.64100 -0.00000 0.00000 -0.00000 -0.00000 2.64100 R35 2.61008 0.00000 0.00000 0.00000 0.00000 2.61008 R36 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 R37 2.64216 0.00000 0.00000 0.00000 0.00000 2.64216 R38 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R39 2.63992 0.00000 0.00000 0.00000 0.00000 2.63992 R40 2.61246 -0.00000 0.00000 -0.00000 -0.00000 2.61246 R41 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R42 2.04052 -0.00000 0.00000 0.00000 0.00000 2.04052 R43 2.62831 -0.00000 0.00000 -0.00000 -0.00000 2.62831 R44 2.62607 -0.00000 0.00000 0.00000 0.00000 2.62607 R45 2.61276 -0.00000 0.00000 0.00000 0.00000 2.61276 R46 2.03734 -0.00000 0.00000 -0.00000 -0.00000 2.03734 R47 2.61238 0.00000 0.00000 0.00000 0.00000 2.61238 R48 2.62243 -0.00000 0.00000 0.00000 0.00000 2.62243 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60803 -0.00000 0.00000 -0.00000 -0.00000 2.60803 R51 2.04075 -0.00000 0.00000 -0.00000 -0.00000 2.04075 A1 1.56128 -0.00000 0.00000 0.00000 0.00000 1.56128 A2 1.86094 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 -0.00351 D104 3.13152 -0.00000 0.00000 -0.00000 -0.00000 3.13152 D105 0.03077 -0.00000 0.00000 -0.00000 -0.00000 0.03077 D106 -3.13430 -0.00000 0.00000 -0.00000 -0.00000 -3.13430 D107 -3.11498 0.00000 0.00000 0.00000 0.00000 -3.11498 D108 0.00313 0.00000 0.00000 -0.00000 -0.00000 0.00313 D109 -3.14026 -0.00000 0.00000 -0.00000 -0.00000 -3.14026 D110 -0.00066 -0.00000 0.00000 0.00000 0.00000 -0.00066 D111 0.00795 0.00000 0.00000 0.00000 0.00000 0.00795 D112 -3.13564 0.00000 0.00000 0.00000 0.00000 -3.13564 D113 -3.13826 0.00000 0.00000 0.00000 0.00000 -3.13826 D114 -0.00363 0.00000 0.00000 -0.00000 -0.00000 -0.00363 D115 0.00534 0.00000 0.00000 -0.00000 -0.00000 0.00534 D116 3.13996 -0.00000 0.00000 -0.00000 -0.00000 3.13996 D117 -0.00564 0.00000 0.00000 0.00000 0.00000 -0.00564 D118 3.13151 -0.00000 0.00000 -0.00000 -0.00000 3.13151 D119 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D120 -0.00302 0.00000 0.00000 -0.00000 -0.00000 -0.00302 D121 3.11986 -0.00000 0.00000 -0.00000 -0.00000 3.11986 D122 0.00151 -0.00000 0.00000 -0.00000 -0.00000 0.00151 D123 -0.01739 -0.00000 0.00000 -0.00000 -0.00000 -0.01739 D124 -3.13574 -0.00000 0.00000 0.00000 0.00000 -3.13574 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 0.000015 0.000004 NO Predicted change in Energy=-2.037335D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901141 8.086295 6.690735 2 9 0 -1.728374 11.014372 3.034125 3 9 0 2.309247 9.219958 -0.088450 4 8 0 1.183030 8.321565 4.465793 5 7 0 1.082091 11.276540 4.991514 6 7 0 2.353290 11.065681 5.388071 7 7 0 2.189087 12.999853 4.228913 8 7 0 -0.473188 7.322530 6.508625 9 7 0 3.562747 4.012973 12.045123 10 6 0 2.973029 12.125808 4.907899 11 6 0 1.006445 12.426903 4.299485 12 6 0 0.044181 10.308587 5.234527 13 6 0 0.064052 9.132851 4.228537 14 6 0 -1.251562 8.307411 4.386440 15 6 0 -1.243520 7.077572 3.477985 16 6 0 -1.419505 7.883118 5.814507 17 6 0 -2.169781 7.365910 8.062216 18 6 0 -0.873564 7.026032 7.791394 19 6 0 2.812853 4.525957 11.325764 20 6 0 0.072008 6.389150 8.713279 21 6 0 -0.186706 6.321792 10.085619 22 6 0 0.705743 5.710522 10.944443 23 6 0 1.886735 5.156813 10.440905 24 6 0 2.159034 5.224957 9.072409 25 6 0 1.257258 5.835888 8.221087 26 6 0 0.181204 9.636756 2.802573 27 6 0 1.215638 9.197580 1.983114 28 6 0 1.303591 9.659267 0.682835 29 6 0 0.394446 10.553041 0.148339 30 6 0 -0.638783 11.002661 0.958324 31 6 0 -0.723226 10.538852 2.255418 32 1 0 4.028602 12.277142 5.059661 33 1 0 0.081358 12.794393 3.887270 34 1 0 1.035054 7.887701 5.321172 35 1 0 -2.084291 8.956762 4.115787 36 1 0 -2.728236 7.215794 8.969679 37 1 0 -1.085678 6.764925 10.490649 38 1 0 0.501086 5.664491 12.004136 39 1 0 3.072558 4.797585 8.685230 40 1 0 1.460686 5.884114 7.161722 41 1 0 1.945499 8.504578 2.369606 42 1 0 0.500687 10.889591 -0.871966 43 1 0 -1.373830 11.707983 0.599931 44 1 0 -0.910529 10.826666 5.195703 45 1 0 0.187952 9.910933 6.236566 46 1 0 -0.383966 6.452756 3.711922 47 1 0 -2.151499 6.493585 3.618071 48 1 0 -1.181167 7.376819 2.433267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829059 0.000000 3 F 8.625004 5.410432 0.000000 4 O 4.656842 4.216297 4.776673 0.000000 5 N 5.378769 3.434940 5.616180 3.003074 0.000000 6 N 6.179217 4.712077 5.779352 3.122543 1.348209 7 N 7.490931 4.551500 5.739483 4.791101 2.185591 8 N 2.551755 5.222771 7.406996 2.813235 4.511620 9 N 9.329699 12.578300 13.263015 9.037326 10.424321 10 C 7.348608 5.181651 5.817910 4.227508 2.074583 11 C 6.310958 3.328005 5.588896 4.112499 1.344604 12 C 3.966617 2.912362 5.886401 2.415820 1.439876 13 C 3.993753 2.859988 4.866710 1.402351 2.492778 14 C 2.842495 3.063289 5.791092 2.435926 3.824628 15 C 3.753264 3.991302 5.470962 2.900246 5.032949 16 C 1.733293 4.198890 7.108842 2.963857 4.295418 17 C 1.713126 6.227986 9.483277 5.008879 5.941120 18 C 2.539030 6.266511 8.776989 4.119175 5.452590 19 C 8.173691 11.466191 12.351985 8.007631 9.417465 20 C 3.976254 7.542337 9.512578 4.796846 6.225623 21 C 4.691147 8.609333 10.869261 6.120271 7.218676 22 C 6.062008 9.829999 11.688118 7.001304 8.158405 23 C 6.750511 10.111399 11.294024 6.798001 8.233734 24 C 6.282117 9.224432 9.995195 5.635821 7.378020 25 C 4.969768 7.914245 9.033660 4.504035 6.329418 26 C 5.198325 2.365994 3.613904 2.345141 2.879575 27 C 6.351734 3.615600 2.342618 2.632900 3.659287 28 C 7.499925 4.069113 1.341349 4.014318 4.607531 29 C 7.729727 3.612056 2.345132 4.923592 4.944962 30 C 6.817917 2.344418 3.600646 4.775942 4.393522 31 C 5.516374 1.357507 4.053282 3.665506 3.359996 32 H 8.261050 6.232188 6.229415 4.908825 3.112520 33 H 6.238662 2.677958 5.791928 4.642689 2.127133 34 H 4.172382 4.758486 5.715111 0.970468 3.405161 35 H 2.838189 2.351686 6.086712 3.346844 4.021721 36 H 2.445660 7.117564 10.556638 6.066772 6.843541 37 H 4.413759 8.606428 11.378490 6.623372 7.436019 38 H 6.758145 10.679552 12.733477 8.021952 9.000530 39 H 7.104837 9.676382 9.854821 5.813123 7.718961 40 H 4.908866 7.316195 8.025765 3.645036 5.825066 41 H 6.506691 4.498666 2.585754 2.238046 3.911988 42 H 8.753591 4.499093 2.583111 5.962552 5.904927 43 H 7.248944 2.555797 4.497688 5.740231 5.050117 44 H 3.702336 2.318733 6.393023 3.345339 2.052952 45 H 3.616361 3.891723 6.706949 2.579130 2.052930 46 H 4.228232 4.803664 5.417899 2.552693 5.201497 47 H 3.541180 4.577941 6.408562 3.896053 5.934569 48 H 4.646257 3.727232 4.683930 3.257780 5.184090 6 7 8 9 10 6 N 0.000000 7 N 2.260892 0.000000 8 N 4.822426 6.672091 0.000000 9 N 9.773424 11.989333 7.608860 0.000000 10 C 1.318526 1.356297 6.124558 10.821544 0.000000 11 C 2.202711 1.316014 5.755367 11.718525 2.080451 12 C 2.434902 3.585358 3.287482 9.919642 3.462243 13 C 3.212625 4.412424 2.960522 9.977627 4.228649 14 C 4.648255 5.820816 2.465670 10.013751 5.718325 15 C 5.700042 6.886225 3.136590 10.290181 6.731168 16 C 4.954244 6.458872 1.300605 8.866872 6.173873 17 C 6.426315 8.089206 2.300859 7.743876 7.684714 18 C 5.701518 7.599845 1.376120 6.844969 7.008462 19 C 8.845077 11.070740 6.467125 1.158867 9.948486 20 C 6.175046 8.263955 2.455389 5.378909 7.470347 21 C 7.143040 9.194667 3.725377 4.819616 8.395196 22 C 7.890843 10.021627 4.864661 3.500805 9.095952 23 C 7.788679 10.009672 5.071724 2.586678 8.964434 24 C 6.908411 9.160206 4.231004 3.503762 8.101079 25 C 6.047975 8.253978 2.852556 4.823023 7.313288 26 C 3.666685 4.168508 4.417997 11.335189 4.292093 27 C 4.046948 4.522002 5.181525 11.559979 4.496367 28 C 5.021863 4.951594 6.523581 12.887436 5.169334 29 C 5.617353 5.085146 7.186253 13.940735 5.637030 30 C 5.345946 4.762602 6.661579 13.763202 5.468619 31 C 4.422218 4.293341 5.338260 12.521781 4.818338 32 H 2.093362 2.143891 6.849365 10.830983 1.077111 33 H 3.225294 2.145101 6.092644 12.481345 3.138543 34 H 3.441188 5.353403 2.001064 8.161756 4.678471 35 H 5.075270 5.883974 3.315425 10.918080 6.020530 36 H 7.312418 8.950434 3.339673 7.700187 8.550480 37 H 7.507283 9.423787 4.067257 5.621164 8.739523 38 H 8.739327 10.821783 5.822280 3.478930 9.910383 39 H 7.118822 9.376379 4.866752 3.484937 8.245058 40 H 5.548983 7.730826 2.497087 5.636261 6.806294 41 H 3.979531 4.870714 4.937485 10.789144 4.540051 42 H 6.530789 5.772596 8.255029 14.950428 6.406836 43 H 6.101660 5.247172 7.413233 14.648392 6.134195 44 H 3.278208 3.907051 3.767493 10.646651 4.105195 45 H 2.596550 4.192450 2.685322 8.939492 3.798378 46 H 5.619708 7.053535 2.930190 9.537889 6.699499 47 H 6.658084 7.845084 3.443716 10.479563 7.723107 48 H 5.901775 6.797166 4.136754 11.234232 6.777466 11 12 13 14 15 11 C 0.000000 12 C 2.507492 0.000000 13 C 3.426940 1.547503 0.000000 14 C 4.698550 2.530397 1.561129 0.000000 15 C 5.861105 3.896547 2.548969 1.529006 0.000000 16 C 5.369033 2.891653 2.505608 1.499202 2.477743 17 C 7.061176 4.642930 4.775895 3.903956 4.685752 18 C 6.700543 4.260868 4.244026 3.657667 4.329552 19 C 10.726447 8.843502 8.896628 8.886680 9.195245 20 C 7.537189 5.240656 5.257458 4.914580 5.441768 21 C 8.495608 6.283386 6.501564 6.128397 6.734158 22 C 9.452813 7.360911 7.564885 7.319992 7.836865 23 C 9.557519 7.552626 7.597668 7.512105 7.872107 24 C 8.716496 6.711575 6.566862 6.564449 6.804934 25 C 7.673549 5.513269 5.313582 5.206450 5.503879 26 C 3.272108 2.526763 1.516911 2.515673 3.005901 27 C 3.979682 3.630198 2.524335 3.557450 3.574427 28 C 4.563798 4.767140 3.792832 4.698192 4.578841 29 C 4.595423 5.104092 4.332911 5.070867 5.084128 30 C 3.987305 4.385669 3.832032 4.403618 4.703268 31 C 3.276386 3.084967 2.547517 3.130451 3.707538 32 H 3.119893 4.447628 5.127865 6.640191 7.571823 33 H 1.077384 2.827669 3.677452 4.707319 5.882589 34 H 4.652851 2.617256 1.920181 2.505692 3.040649 35 H 4.650621 2.758515 2.158494 1.090113 2.155236 36 H 7.931849 5.585968 5.826697 4.937436 5.690535 37 H 8.646704 6.439017 6.792863 6.298266 7.021404 38 H 10.263882 8.222165 8.525283 8.251430 8.816785 39 H 9.039363 7.172835 6.907080 7.035374 7.137386 40 H 7.155894 5.029565 4.594393 4.575025 4.723028 41 H 4.471117 3.882941 2.718491 3.785194 3.665336 42 H 5.418766 6.151034 5.412202 6.114644 6.041178 43 H 4.457494 5.044655 4.676066 5.090824 5.453520 44 H 2.653066 1.086915 2.180419 2.667931 4.137287 45 H 3.279073 1.087603 2.157068 2.840150 4.205570 46 H 6.161892 4.167622 2.765957 2.155793 1.088097 47 H 6.755828 4.689156 3.499580 2.165697 1.088619 48 H 5.811348 4.236013 2.803072 2.164681 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.425410 0.000000 18 C 2.222774 1.367128 0.000000 19 C 7.717339 6.598691 5.686108 0.000000 20 C 3.586004 2.530526 1.466151 4.220047 0.000000 21 C 4.711680 3.019425 2.496237 3.709493 1.398137 22 C 5.962641 4.395018 3.763841 2.447143 2.416661 23 C 6.306149 5.195536 4.258303 1.427813 2.792236 24 C 5.521384 4.933843 3.752536 2.448201 2.416609 25 C 4.140994 3.756435 2.478202 3.711443 1.397559 26 C 3.835266 6.192553 5.728590 10.280594 6.745021 27 C 4.832324 7.195245 6.543432 10.566942 7.381754 28 C 6.074867 8.472252 7.887049 11.912207 8.757767 29 C 6.521071 8.908563 8.512574 12.927074 9.528911 30 C 5.824397 8.126204 7.909459 12.702177 9.051466 31 C 4.494980 6.773402 6.558165 11.442461 7.717278 32 H 7.039823 8.459048 7.685555 10.041064 7.979475 33 H 5.485203 7.208760 7.030508 11.452479 8.019824 34 H 2.503649 4.249300 3.238409 7.107532 3.831384 35 H 2.116673 4.255869 4.324773 9.777414 5.690272 36 H 3.480404 1.076056 2.205487 6.594697 2.930946 37 H 4.819554 2.726491 2.720138 4.572629 2.154179 38 H 6.849999 5.056392 4.635802 2.664716 3.396907 39 H 6.159561 5.870823 4.619177 2.667141 3.396641 40 H 3.755862 4.023295 2.673797 4.583905 2.142620 41 H 4.855595 7.116030 6.287208 9.838418 6.944580 42 H 7.578585 9.968317 9.584856 13.950863 10.597862 43 H 6.467108 8.670226 8.595817 13.570309 9.808509 44 H 3.050648 4.666845 4.602586 9.546735 5.747197 45 H 2.621848 3.920337 3.444846 7.860535 4.307030 46 H 2.745749 4.790411 4.148546 8.479551 5.022502 47 H 2.700176 4.528985 4.396958 9.376826 5.560219 48 H 3.427234 5.715115 5.378401 10.156580 6.479544 21 22 23 24 25 21 C 0.000000 22 C 1.381194 0.000000 23 C 2.404696 1.398172 0.000000 24 C 2.780673 2.419161 1.396987 0.000000 25 C 2.407824 2.781466 2.405197 1.382456 0.000000 26 C 8.010437 9.054309 9.017918 7.917489 6.705579 27 C 8.711332 9.629381 9.397467 8.181065 7.086255 28 C 10.088214 11.011385 10.762531 9.527845 8.452551 29 C 10.816226 11.836501 11.716788 10.542356 9.389635 30 C 10.267543 11.381435 11.422413 10.346402 9.112533 31 C 8.909741 10.042603 10.138068 9.111326 7.850439 32 H 8.859756 9.422980 9.178478 8.326509 7.691861 33 H 8.965821 10.018721 10.224585 9.407378 8.281637 34 H 5.161853 6.039017 5.864705 4.735537 3.559328 35 H 6.795792 8.059337 8.379486 7.516667 6.144860 36 H 2.916151 4.237659 5.263256 5.278200 4.283538 37 H 1.081002 2.127648 3.379902 3.861484 3.391662 38 H 2.141451 1.080256 2.149756 3.396617 3.861688 39 H 3.860971 3.396955 2.148863 1.080315 2.142152 40 H 3.384470 3.861224 3.385783 2.138434 1.079798 41 H 8.297452 9.103382 8.738240 7.465190 6.468030 42 H 11.891425 12.903191 12.758014 11.564117 10.430529 43 H 10.972629 12.136848 12.263518 11.238044 9.974274 44 H 6.687981 7.863542 8.214869 7.471962 6.225763 45 H 5.276127 6.330535 6.569931 5.821129 4.657009 46 H 6.378093 7.351716 7.219055 6.058808 4.838048 47 H 6.761590 7.902705 8.040233 7.066817 5.765409 48 H 7.788487 8.875646 8.857918 7.737290 6.466781 26 27 28 29 30 26 C 0.000000 27 C 1.390842 0.000000 28 C 2.398655 1.382612 0.000000 29 C 2.816027 2.424465 1.382412 0.000000 30 C 2.437074 2.783414 2.377692 1.387731 0.000000 31 C 1.389658 2.373258 2.711950 2.385199 1.380110 32 H 5.183489 5.182820 5.782349 6.348284 6.342694 33 H 3.340241 4.224863 4.646640 4.370502 3.508224 34 H 3.183017 3.590408 4.972397 5.854282 5.615973 35 H 2.705437 3.936473 4.874056 4.942963 4.030480 36 H 7.235959 8.264001 9.534043 9.935009 9.104284 37 H 8.304150 9.142867 10.501382 11.113234 10.441425 38 H 10.027461 10.649610 12.032211 12.824555 12.320931 39 H 8.147586 8.229609 9.529088 10.638424 10.582160 40 H 5.892502 6.152811 7.500162 8.492543 8.312006 41 H 2.140567 1.078112 2.142557 3.396468 3.861432 42 H 3.895370 3.394929 2.139103 1.079619 2.158967 43 H 3.399962 3.862728 3.372343 2.159775 1.079916 44 H 2.887012 4.182731 5.160535 5.220509 4.249730 45 H 3.444928 4.433606 5.670265 6.125475 5.452999 46 H 3.359195 3.616845 4.722810 5.487931 5.324366 47 H 3.998258 4.617606 5.529449 5.916085 5.449251 48 H 2.664537 3.043432 3.801000 4.218037 3.951755 31 32 33 34 35 31 C 0.000000 32 H 5.784920 0.000000 33 H 2.897889 4.150035 0.000000 34 H 4.418031 5.319485 5.200119 0.000000 35 H 2.795797 7.020206 4.412444 3.510863 0.000000 36 H 7.755261 9.303782 8.052668 5.284450 5.196721 37 H 9.066031 9.275561 9.017820 5.699265 6.814708 38 H 10.967946 10.217449 10.811808 7.063271 8.930245 39 H 9.418737 8.366753 9.793704 5.001712 8.048084 40 H 7.106889 7.203031 7.770234 2.753751 5.593367 41 H 3.357589 5.080154 4.917402 3.149792 4.415068 42 H 3.376613 7.039580 5.143388 6.903033 5.941012 43 H 2.128565 7.028472 3.755590 6.533559 4.520532 44 H 2.960269 5.149506 2.562769 3.526834 2.457738 45 H 4.132077 4.662043 3.720873 2.376762 3.251343 46 H 4.351170 7.430386 6.361103 2.581156 3.053565 47 H 4.501219 8.586115 6.690165 3.872755 2.513858 48 H 3.199968 7.619240 5.749626 3.675953 2.478453 36 37 38 39 40 36 H 0.000000 37 H 2.283556 0.000000 38 H 4.694997 2.453451 0.000000 39 H 6.291093 4.941749 4.287088 0.000000 40 H 4.752804 4.282704 4.941461 2.469768 0.000000 41 H 8.189366 8.841140 10.147738 7.409397 5.483269 42 H 10.990028 12.191737 13.895888 11.621836 9.514018 43 H 9.595148 11.060884 13.042047 11.528054 9.220034 44 H 5.530403 6.675693 8.659993 8.024438 5.823806 45 H 4.820564 5.442125 7.169044 6.361072 4.323313 46 H 5.807050 6.822095 8.376484 6.278609 3.953127 47 H 5.430830 6.960023 8.834574 7.472836 5.096744 48 H 6.718932 8.081147 9.867299 7.989598 5.618349 41 42 43 44 45 41 H 0.000000 42 H 4.275929 0.000000 43 H 4.940800 2.519933 0.000000 44 H 4.640670 6.229936 4.702391 0.000000 45 H 4.474392 7.182396 6.118840 1.768791 0.000000 46 H 3.382039 6.440509 6.187223 4.648652 4.319711 47 H 4.731611 6.820514 6.074857 4.775408 4.899777 48 H 3.324444 5.108108 4.707146 4.427838 4.770881 46 47 48 46 H 0.000000 47 H 1.770494 0.000000 48 H 1.767592 1.767883 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393427 0.0703517 0.0656439 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.7057260788 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.6659035249 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65150.chk" B after Tr= 0.000010 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= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2322 102. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 2244 2092. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54787844 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 -0.000000332 0.000000522 -0.000000580 2 9 0.000000971 0.000001067 0.000000257 3 9 0.000001008 0.000000759 0.000000454 4 8 0.000000093 0.000000029 0.000000078 5 7 0.000000784 -0.000000136 0.000000766 6 7 0.000000577 -0.000000429 0.000000826 7 7 0.000001376 -0.000000154 0.000001276 8 7 -0.000000495 -0.000000009 -0.000000399 9 7 -0.000002165 -0.000002235 -0.000000584 10 6 0.000000979 -0.000000554 0.000001245 11 6 0.000001125 0.000000055 0.000001002 12 6 0.000000483 0.000000137 0.000000368 13 6 0.000000331 0.000000347 0.000000085 14 6 0.000000103 0.000000616 -0.000000296 15 6 -0.000000034 0.000000846 -0.000000564 16 6 -0.000000107 0.000000320 -0.000000355 17 6 -0.000000694 0.000000015 -0.000000623 18 6 -0.000000695 -0.000000202 -0.000000601 19 6 -0.000001664 -0.000002082 -0.000000329 20 6 -0.000001026 -0.000000679 -0.000000502 21 6 -0.000001251 -0.000000924 -0.000000601 22 6 -0.000001634 -0.000001301 -0.000000558 23 6 -0.000001653 -0.000001458 -0.000000573 24 6 -0.000001313 -0.000001243 -0.000000550 25 6 -0.000001133 -0.000000798 -0.000000498 26 6 0.000000672 0.000000621 0.000000254 27 6 0.000000696 0.000000565 0.000000272 28 6 0.000000997 0.000000835 0.000000418 29 6 0.000001306 0.000001176 0.000000461 30 6 0.000001299 0.000001259 0.000000392 31 6 0.000000989 0.000000985 0.000000303 32 1 0.000000984 -0.000000815 0.000001395 33 1 0.000001253 0.000000428 0.000000903 34 1 -0.000000139 -0.000000152 -0.000000033 35 1 0.000000301 0.000000912 -0.000000275 36 1 -0.000000865 -0.000000029 -0.000000762 37 1 -0.000001203 -0.000000817 -0.000000612 38 1 -0.000001695 -0.000001549 -0.000000601 39 1 -0.000001364 -0.000001392 -0.000000420 40 1 -0.000000892 -0.000000638 -0.000000415 41 1 0.000000463 0.000000293 0.000000233 42 1 0.000001536 0.000001385 0.000000561 43 1 0.000001521 0.000001520 0.000000459 44 1 0.000000599 0.000000378 0.000000335 45 1 0.000000231 -0.000000138 0.000000276 46 1 -0.000000254 0.000000577 -0.000000574 47 1 -0.000000235 0.000001020 -0.000000830 48 1 0.000000166 0.000001063 -0.000000488 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002235 RMS 0.000000860 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000231 RMS 0.000000045 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 57 DE= 1.46D-11 DEPred=-2.04D-12 R=-7.14D+00 Trust test=-7.14D+00 RLast= 4.20D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 0 1 1 -1 0 0 Eigenvalues --- 0.00145 0.00177 0.00308 0.00371 0.00698 Eigenvalues --- 0.00869 0.01128 0.01357 0.01697 0.01765 Eigenvalues --- 0.01835 0.01869 0.01935 0.02111 0.02124 Eigenvalues --- 0.02183 0.02192 0.02220 0.02230 0.02235 Eigenvalues --- 0.02246 0.02257 0.02267 0.02277 0.02283 Eigenvalues --- 0.02300 0.02311 0.02317 0.02334 0.02399 Eigenvalues --- 0.02501 0.02595 0.02657 0.03767 0.04554 Eigenvalues --- 0.04934 0.05017 0.05382 0.05467 0.05607 Eigenvalues --- 0.05706 0.05994 0.06451 0.06742 0.07316 Eigenvalues --- 0.07645 0.08152 0.08332 0.09527 0.12788 Eigenvalues --- 0.15550 0.15734 0.15874 0.15952 0.15991 Eigenvalues --- 0.16000 0.16000 0.16001 0.16006 0.16009 Eigenvalues --- 0.16033 0.16095 0.16277 0.16698 0.17102 Eigenvalues --- 0.19028 0.19638 0.20899 0.22054 0.22266 Eigenvalues --- 0.22705 0.23008 0.23188 0.23738 0.24061 Eigenvalues --- 0.24454 0.24631 0.24887 0.25001 0.25023 Eigenvalues --- 0.25394 0.25817 0.26043 0.26162 0.27274 Eigenvalues --- 0.29635 0.29806 0.30591 0.30973 0.32523 Eigenvalues --- 0.33738 0.34652 0.34735 0.34986 0.35052 Eigenvalues --- 0.35132 0.35268 0.35490 0.35856 0.35951 Eigenvalues --- 0.35991 0.36025 0.36034 0.36044 0.36195 Eigenvalues --- 0.36474 0.36519 0.36748 0.37286 0.38225 Eigenvalues --- 0.39249 0.41323 0.41497 0.42703 0.42919 Eigenvalues --- 0.43469 0.44222 0.46123 0.46410 0.47124 Eigenvalues --- 0.47237 0.47500 0.47927 0.48176 0.48457 Eigenvalues --- 0.48860 0.50188 0.50656 0.52700 0.53020 Eigenvalues --- 0.53075 0.54127 0.54722 0.56280 0.60680 Eigenvalues --- 0.65084 0.68775 1.28992 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-5.36635933D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.18234 0.81766 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001213 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27545 0.00000 0.00000 -0.00000 0.00000 3.27545 R2 3.23734 -0.00000 -0.00000 0.00000 -0.00000 3.23734 R3 2.56532 0.00000 -0.00000 -0.00000 -0.00000 2.56532 R4 2.53478 0.00000 0.00000 0.00000 0.00000 2.53478 R5 2.65006 -0.00000 0.00000 -0.00000 0.00000 2.65006 R6 1.83392 0.00000 -0.00000 0.00000 0.00000 1.83392 R7 2.54775 -0.00000 -0.00000 0.00000 -0.00000 2.54775 R8 2.54093 0.00000 -0.00000 -0.00000 -0.00000 2.54093 R9 2.72097 -0.00000 -0.00000 0.00000 0.00000 2.72097 R10 2.49165 -0.00000 -0.00000 -0.00000 -0.00000 2.49165 R11 2.56303 -0.00000 -0.00000 0.00000 0.00000 2.56303 R12 2.48691 0.00000 0.00000 -0.00000 0.00000 2.48691 R13 2.45779 -0.00000 -0.00000 0.00000 -0.00000 2.45779 R14 2.60049 -0.00000 0.00000 -0.00000 0.00000 2.60049 R15 2.18994 -0.00000 -0.00000 -0.00000 -0.00000 2.18994 R16 2.03545 -0.00000 -0.00000 0.00000 0.00000 2.03545 R17 2.03596 0.00000 0.00000 -0.00000 0.00000 2.03596 R18 2.92436 -0.00000 -0.00000 0.00000 -0.00000 2.92436 R19 2.05397 0.00000 0.00000 -0.00000 0.00000 2.05397 R20 2.05527 -0.00000 -0.00000 0.00000 -0.00000 2.05527 R21 2.95011 -0.00000 -0.00000 0.00000 -0.00000 2.95011 R22 2.86655 -0.00000 -0.00000 -0.00000 -0.00000 2.86655 R23 2.88940 -0.00000 0.00000 -0.00000 0.00000 2.88940 R24 2.83308 0.00000 0.00000 -0.00000 0.00000 2.83308 R25 2.06002 0.00000 0.00000 0.00000 0.00000 2.06002 R26 2.05621 -0.00000 0.00000 -0.00000 0.00000 2.05621 R27 2.05719 0.00000 0.00000 0.00000 0.00000 2.05719 R28 2.05700 0.00000 -0.00000 -0.00000 -0.00000 2.05700 R29 2.58350 0.00000 0.00000 -0.00000 0.00000 2.58350 R30 2.03345 0.00000 -0.00000 0.00000 -0.00000 2.03345 R31 2.77062 0.00000 0.00000 -0.00000 0.00000 2.77062 R32 2.69818 0.00000 -0.00000 0.00000 0.00000 2.69818 R33 2.64210 0.00000 0.00000 -0.00000 0.00000 2.64210 R34 2.64100 -0.00000 0.00000 -0.00000 -0.00000 2.64100 R35 2.61008 0.00000 -0.00000 0.00000 -0.00000 2.61008 R36 2.04280 -0.00000 -0.00000 0.00000 -0.00000 2.04280 R37 2.64216 0.00000 -0.00000 0.00000 0.00000 2.64216 R38 2.04139 0.00000 -0.00000 0.00000 0.00000 2.04139 R39 2.63992 0.00000 -0.00000 0.00000 -0.00000 2.63992 R40 2.61246 0.00000 0.00000 0.00000 0.00000 2.61246 R41 2.04150 0.00000 -0.00000 0.00000 0.00000 2.04150 R42 2.04052 -0.00000 -0.00000 -0.00000 -0.00000 2.04052 R43 2.62831 0.00000 0.00000 -0.00000 0.00000 2.62831 R44 2.62607 0.00000 -0.00000 -0.00000 -0.00000 2.62607 R45 2.61276 -0.00000 -0.00000 -0.00000 -0.00000 2.61276 R46 2.03734 0.00000 0.00000 -0.00000 -0.00000 2.03734 R47 2.61238 -0.00000 -0.00000 0.00000 0.00000 2.61238 R48 2.62243 -0.00000 -0.00000 -0.00000 -0.00000 2.62243 R49 2.04018 -0.00000 -0.00000 -0.00000 -0.00000 2.04018 R50 2.60803 0.00000 0.00000 0.00000 0.00000 2.60803 R51 2.04075 0.00000 0.00000 -0.00000 0.00000 2.04075 A1 1.56128 -0.00000 -0.00000 -0.00000 -0.00000 1.56128 A2 1.86094 0.00000 -0.00000 -0.00000 -0.00000 1.86094 A3 1.91584 -0.00000 -0.00000 0.00000 0.00000 1.91584 A4 2.12337 -0.00000 -0.00000 -0.00000 -0.00000 2.12337 A5 2.24138 0.00000 0.00000 -0.00000 0.00000 2.24138 A6 1.78269 0.00000 0.00000 -0.00000 0.00000 1.78269 A7 1.78443 -0.00000 -0.00000 0.00000 0.00000 1.78443 A8 1.95915 -0.00000 0.00000 0.00000 0.00000 1.95915 A9 2.01394 -0.00000 -0.00000 -0.00000 -0.00000 2.01394 A10 2.12032 0.00000 0.00000 0.00000 0.00000 2.12032 A11 2.14890 -0.00000 -0.00000 -0.00000 -0.00000 2.14890 A12 1.92785 -0.00000 -0.00000 -0.00000 -0.00000 1.92785 A13 2.13772 0.00000 -0.00000 -0.00000 -0.00000 2.13772 A14 2.21756 0.00000 0.00000 0.00000 0.00000 2.21756 A15 1.97336 -0.00000 -0.00000 0.00000 -0.00000 1.97336 A16 1.88252 0.00000 0.00000 -0.00000 0.00000 1.88252 A17 1.88178 0.00000 -0.00000 -0.00000 -0.00000 1.88178 A18 1.92858 0.00000 0.00000 0.00000 0.00000 1.92858 A19 1.89594 0.00000 0.00000 -0.00000 0.00000 1.89594 A20 1.90001 -0.00000 0.00000 0.00000 0.00000 1.90001 A21 1.91750 -0.00000 -0.00000 -0.00000 -0.00000 1.91750 A22 1.92777 -0.00000 -0.00000 -0.00000 -0.00000 1.92777 A23 1.86460 0.00000 -0.00000 0.00000 -0.00000 1.86460 A24 1.90196 0.00000 0.00000 -0.00000 0.00000 1.90196 A25 1.93874 -0.00000 0.00000 0.00000 0.00000 1.93874 A26 1.91326 -0.00000 -0.00000 -0.00000 -0.00000 1.91326 A27 1.93988 -0.00000 -0.00000 0.00000 -0.00000 1.93988 A28 1.91813 0.00000 0.00000 0.00000 0.00000 1.91813 A29 1.87935 0.00000 -0.00000 -0.00000 -0.00000 1.87935 A30 1.91655 -0.00000 -0.00000 0.00000 -0.00000 1.91655 A31 1.91307 0.00000 -0.00000 -0.00000 -0.00000 1.91307 A32 1.89601 -0.00000 -0.00000 -0.00000 -0.00000 1.89601 A33 1.91589 0.00000 -0.00000 0.00000 -0.00000 1.91589 A34 1.92905 -0.00000 0.00000 0.00000 0.00000 1.92905 A35 1.92775 -0.00000 -0.00000 -0.00000 -0.00000 1.92775 A36 1.89987 0.00000 -0.00000 0.00000 -0.00000 1.89987 A37 1.89542 0.00000 0.00000 0.00000 0.00000 1.89542 A38 1.89522 0.00000 -0.00000 0.00000 -0.00000 1.89522 A39 1.98525 0.00000 -0.00000 -0.00000 -0.00000 1.98525 A40 2.14614 -0.00000 -0.00000 -0.00000 -0.00000 2.14614 A41 2.15178 0.00000 0.00000 0.00000 0.00000 2.15178 A42 1.92914 -0.00000 0.00000 0.00000 0.00000 1.92914 A43 2.10859 -0.00000 -0.00000 -0.00000 -0.00000 2.10859 A44 2.24521 0.00000 0.00000 0.00000 0.00000 2.24521 A45 1.98991 0.00000 -0.00000 -0.00000 -0.00000 1.98991 A46 2.08527 -0.00000 -0.00000 0.00000 -0.00000 2.08527 A47 2.20796 -0.00000 0.00000 0.00000 0.00000 2.20796 A48 2.11620 0.00000 0.00000 -0.00000 0.00000 2.11620 A49 2.09149 -0.00000 0.00000 0.00000 0.00000 2.09149 A50 2.07549 0.00000 -0.00000 -0.00000 -0.00000 2.07549 A51 2.10840 0.00000 0.00000 0.00000 0.00000 2.10840 A52 2.09659 -0.00000 0.00000 0.00000 0.00000 2.09659 A53 2.07806 -0.00000 -0.00000 -0.00000 -0.00000 2.07806 A54 2.09106 -0.00000 0.00000 -0.00000 0.00000 2.09106 A55 2.10181 0.00000 -0.00000 0.00000 -0.00000 2.10181 A56 2.09028 -0.00000 -0.00000 -0.00000 -0.00000 2.09028 A57 2.09400 0.00000 0.00000 0.00000 0.00000 2.09400 A58 2.09695 0.00000 0.00000 0.00000 0.00000 2.09695 A59 2.09223 -0.00000 -0.00000 -0.00000 -0.00000 2.09222 A60 2.09169 -0.00000 0.00000 -0.00000 0.00000 2.09169 A61 2.09049 -0.00000 0.00000 -0.00000 0.00000 2.09049 A62 2.10100 0.00000 -0.00000 0.00000 -0.00000 2.10100 A63 2.10747 0.00000 0.00000 0.00000 0.00000 2.10747 A64 2.08015 -0.00000 0.00000 0.00000 0.00000 2.08015 A65 2.09555 -0.00000 -0.00000 -0.00000 -0.00000 2.09555 A66 2.10181 -0.00000 -0.00000 0.00000 -0.00000 2.10181 A67 2.13590 0.00000 0.00000 -0.00000 0.00000 2.13590 A68 2.04547 -0.00000 -0.00000 0.00000 -0.00000 2.04547 A69 2.08975 0.00000 0.00000 -0.00000 0.00000 2.08975 A70 2.08893 0.00000 0.00000 0.00000 0.00000 2.08893 A71 2.10449 -0.00000 -0.00000 -0.00000 -0.00000 2.10449 A72 2.07042 -0.00000 -0.00000 -0.00000 -0.00000 2.07042 A73 2.07429 -0.00000 -0.00000 -0.00000 -0.00000 2.07429 A74 2.13847 0.00000 0.00000 0.00000 0.00000 2.13847 A75 2.06400 0.00000 -0.00000 -0.00000 -0.00000 2.06400 A76 2.09697 0.00000 0.00000 0.00000 0.00000 2.09697 A77 2.12219 -0.00000 -0.00000 -0.00000 -0.00000 2.12219 A78 2.07743 0.00000 0.00000 0.00000 0.00000 2.07743 A79 2.12314 -0.00000 -0.00000 -0.00000 -0.00000 2.12314 A80 2.08261 0.00000 -0.00000 0.00000 0.00000 2.08261 A81 2.07537 0.00000 0.00000 0.00000 0.00000 2.07537 A82 2.05636 -0.00000 0.00000 0.00000 0.00000 2.05636 A83 2.15123 -0.00000 -0.00000 -0.00000 -0.00000 2.15123 A84 3.14006 -0.00000 -0.00000 -0.00000 -0.00000 3.14006 A85 3.14322 -0.00000 -0.00000 0.00000 -0.00000 3.14322 D1 -0.00011 -0.00000 -0.00000 -0.00000 -0.00000 -0.00011 D2 3.13486 -0.00000 -0.00000 -0.00000 -0.00000 3.13486 D3 0.00582 0.00000 0.00000 0.00000 0.00000 0.00582 D4 -3.11403 0.00000 -0.00000 -0.00000 -0.00000 -3.11403 D5 1.19293 0.00000 -0.00000 -0.00000 -0.00000 1.19292 D6 -0.90578 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0.00000 3.14038 D97 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D98 -3.13370 -0.00000 0.00000 0.00000 0.00000 -3.13370 D99 3.13956 0.00000 0.00000 -0.00000 0.00000 3.13956 D100 0.00539 -0.00000 0.00000 -0.00000 0.00000 0.00539 D101 3.13400 -0.00000 -0.00000 -0.00000 -0.00000 3.13400 D102 -0.01415 -0.00000 -0.00000 -0.00000 -0.00000 -0.01415 D103 -0.00351 -0.00000 0.00000 -0.00000 0.00000 -0.00351 D104 3.13152 0.00000 0.00000 0.00000 0.00000 3.13152 D105 0.03077 0.00000 0.00000 0.00000 0.00000 0.03077 D106 -3.13430 0.00000 0.00000 0.00000 0.00000 -3.13430 D107 -3.11498 0.00000 -0.00000 0.00000 -0.00000 -3.11498 D108 0.00313 0.00000 0.00000 0.00000 0.00000 0.00313 D109 -3.14026 0.00000 0.00000 0.00000 0.00000 -3.14026 D110 -0.00066 0.00000 -0.00000 -0.00000 -0.00000 -0.00066 D111 0.00795 -0.00000 -0.00000 -0.00000 -0.00000 0.00795 D112 -3.13564 -0.00000 -0.00000 -0.00000 -0.00000 -3.13564 D113 -3.13826 -0.00000 -0.00000 -0.00000 -0.00000 -3.13826 D114 -0.00363 -0.00000 0.00000 -0.00000 -0.00000 -0.00363 D115 0.00534 0.00000 0.00000 0.00000 0.00000 0.00534 D116 3.13996 0.00000 0.00000 0.00000 0.00000 3.13996 D117 -0.00564 -0.00000 -0.00000 -0.00000 -0.00000 -0.00564 D118 3.13151 -0.00000 0.00000 -0.00000 0.00000 3.13151 D119 -3.14016 -0.00000 -0.00000 -0.00000 -0.00000 -3.14016 D120 -0.00302 -0.00000 0.00000 -0.00000 0.00000 -0.00302 D121 3.11986 0.00000 0.00000 0.00000 0.00000 3.11986 D122 0.00151 0.00000 0.00000 0.00000 0.00000 0.00151 D123 -0.01739 0.00000 0.00000 -0.00000 0.00000 -0.01739 D124 -3.13574 -0.00000 -0.00000 -0.00000 -0.00000 -3.13574 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 0.000012 0.000004 NO Predicted change in Energy=-1.354154D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901145 8.086291 6.690735 2 9 0 -1.728372 11.014376 3.034127 3 9 0 2.309241 9.219951 -0.088453 4 8 0 1.183028 8.321563 4.465792 5 7 0 1.082096 11.276538 4.991513 6 7 0 2.353295 11.065675 5.388070 7 7 0 2.189098 12.999847 4.228911 8 7 0 -0.473189 7.322534 6.508627 9 7 0 3.562752 4.012982 12.045125 10 6 0 2.973037 12.125800 4.907898 11 6 0 1.006454 12.426900 4.299483 12 6 0 0.044184 10.308588 5.234527 13 6 0 0.064051 9.132851 4.228537 14 6 0 -1.251565 8.307414 4.386442 15 6 0 -1.243527 7.077576 3.477986 16 6 0 -1.419506 7.883119 5.814509 17 6 0 -2.169784 7.365905 8.062215 18 6 0 -0.873566 7.026031 7.791394 19 6 0 2.812857 4.525964 11.325765 20 6 0 0.072007 6.389151 8.713280 21 6 0 -0.186717 6.321773 10.085617 22 6 0 0.705734 5.710505 10.944441 23 6 0 1.886737 5.156818 10.440906 24 6 0 2.159045 5.224980 9.072412 25 6 0 1.257268 5.835909 8.221091 26 6 0 0.181202 9.636756 2.802573 27 6 0 1.215634 9.197576 1.983113 28 6 0 1.303587 9.659263 0.682834 29 6 0 0.394443 10.553039 0.148338 30 6 0 -0.638784 11.002662 0.958324 31 6 0 -0.723226 10.538854 2.255419 32 1 0 4.028611 12.277132 5.059660 33 1 0 0.081368 12.794392 3.887268 34 1 0 1.035052 7.887700 5.321172 35 1 0 -2.084293 8.956767 4.115790 36 1 0 -2.728241 7.215786 8.969677 37 1 0 -1.085698 6.764889 10.490645 38 1 0 0.501069 5.664459 12.004132 39 1 0 3.072578 4.797625 8.685236 40 1 0 1.460704 5.884150 7.161728 41 1 0 1.945494 8.504573 2.369604 42 1 0 0.500684 10.889589 -0.871968 43 1 0 -1.373829 11.707986 0.599932 44 1 0 -0.910525 10.826670 5.195703 45 1 0 0.187954 9.910934 6.236566 46 1 0 -0.383972 6.452758 3.711920 47 1 0 -2.151506 6.493589 3.618074 48 1 0 -1.181176 7.376823 2.433267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829065 0.000000 3 F 8.625004 5.410432 0.000000 4 O 4.656843 4.216297 4.776673 0.000000 5 N 5.378777 3.434941 5.616181 3.003073 0.000000 6 N 6.179223 4.712078 5.779355 3.122543 1.348209 7 N 7.490940 4.551502 5.739484 4.791099 2.185591 8 N 2.551755 5.222771 7.406995 2.813235 4.511618 9 N 9.329699 12.578298 13.263013 9.037325 10.424314 10 C 7.348616 5.181653 5.817913 4.227507 2.074583 11 C 6.310967 3.328006 5.588896 4.112497 1.344604 12 C 3.966624 2.912362 5.886402 2.415820 1.439876 13 C 3.993756 2.859988 4.866710 1.402351 2.492778 14 C 2.842495 3.063290 5.791091 2.435926 3.824628 15 C 3.753260 3.991301 5.470961 2.900247 5.032948 16 C 1.733293 4.198892 7.108841 2.963857 4.295419 17 C 1.713126 6.227990 9.483276 5.008881 5.941127 18 C 2.539030 6.266513 8.776989 4.119176 5.452592 19 C 8.173692 11.466190 12.351984 8.007630 9.417458 20 C 3.976255 7.542337 9.512578 4.796846 6.225623 21 C 4.691147 8.609340 10.869266 6.120277 7.218689 22 C 6.062008 9.830005 11.688122 7.001309 8.158414 23 C 6.750511 10.111398 11.294023 6.798000 8.233730 24 C 6.282118 9.224425 9.995189 5.635813 7.378002 25 C 4.969769 7.914238 9.033654 4.504026 6.329399 26 C 5.198328 2.365994 3.613904 2.345141 2.879575 27 C 6.351734 3.615600 2.342618 2.632900 3.659288 28 C 7.499926 4.069113 1.341349 4.014318 4.607532 29 C 7.729728 3.612056 2.345132 4.923592 4.944963 30 C 6.817920 2.344418 3.600646 4.775942 4.393524 31 C 5.516378 1.357507 4.053282 3.665506 3.359996 32 H 8.261057 6.232189 6.229419 4.908824 3.112520 33 H 6.238672 2.677959 5.791926 4.642688 2.127133 34 H 4.172383 4.758486 5.715111 0.970468 3.405159 35 H 2.838189 2.351687 6.086712 3.346844 4.021722 36 H 2.445660 7.117569 10.556638 6.066774 6.843549 37 H 4.413759 8.606442 11.378500 6.623383 7.436045 38 H 6.758144 10.679561 12.733484 8.021960 9.000547 39 H 7.104838 9.676371 9.854809 5.813110 7.718932 40 H 4.908868 7.316182 8.025752 3.645018 5.825034 41 H 6.506692 4.498666 2.585754 2.238046 3.911988 42 H 8.753593 4.499093 2.583111 5.962552 5.904928 43 H 7.248948 2.555797 4.497688 5.740231 5.050119 44 H 3.702346 2.318733 6.393023 3.345339 2.052953 45 H 3.616369 3.891723 6.706950 2.579130 2.052930 46 H 4.228229 4.803663 5.417895 2.552693 5.201496 47 H 3.541172 4.577942 6.408560 3.896052 5.934569 48 H 4.646253 3.727231 4.683930 3.257782 5.184090 6 7 8 9 10 6 N 0.000000 7 N 2.260892 0.000000 8 N 4.822423 6.672088 0.000000 9 N 9.773414 11.989323 7.608860 0.000000 10 C 1.318526 1.356297 6.124555 10.821533 0.000000 11 C 2.202711 1.316014 5.755365 11.718517 2.080451 12 C 2.434902 3.585358 3.287480 9.919638 3.462243 13 C 3.212625 4.412424 2.960521 9.977625 4.228649 14 C 4.648255 5.820816 2.465670 10.013751 5.718325 15 C 5.700042 6.886225 3.136592 10.290185 6.731168 16 C 4.954244 6.458873 1.300605 8.866873 6.173873 17 C 6.426320 8.089213 2.300859 7.743877 7.684720 18 C 5.701519 7.599847 1.376120 6.844969 7.008462 19 C 8.845068 11.070731 6.467126 1.158867 9.948476 20 C 6.175044 8.263954 2.455389 5.378910 7.470344 21 C 7.143053 9.194682 3.725378 4.819616 8.395209 22 C 7.890852 10.021637 4.864662 3.500805 9.095961 23 C 7.788672 10.009665 5.071725 2.586678 8.964426 24 C 6.908388 9.160183 4.231003 3.503762 8.101054 25 C 6.047952 8.253957 2.852554 4.823023 7.313264 26 C 3.666687 4.168509 4.417996 11.335187 4.292095 27 C 4.046950 4.522002 5.181524 11.559977 4.496369 28 C 5.021865 4.951595 6.523581 12.887434 5.169336 29 C 5.617356 5.085148 7.186253 13.940733 5.637033 30 C 5.345948 4.762605 6.661579 13.763200 5.468622 31 C 4.422219 4.293342 5.338259 12.521779 4.818340 32 H 2.093362 2.143891 6.849361 10.830969 1.077111 33 H 3.225294 2.145101 6.092643 12.481339 3.138543 34 H 3.441186 5.353401 2.001063 8.161755 4.678469 35 H 5.075270 5.883975 3.315425 10.918080 6.020530 36 H 7.312424 8.950443 3.339673 7.700189 8.550488 37 H 7.507310 9.423816 4.067260 5.621164 8.739552 38 H 8.739344 10.821803 5.822282 3.478930 9.910402 39 H 7.118786 9.376343 4.866750 3.484937 8.245018 40 H 5.548944 7.730790 2.497084 5.636261 6.806254 41 H 3.979533 4.870714 4.937485 10.789143 4.540052 42 H 6.530792 5.772598 8.255028 14.950426 6.406840 43 H 6.101662 5.247175 7.413233 14.648390 6.134198 44 H 3.278208 3.907051 3.767493 10.646648 4.105195 45 H 2.596550 4.192450 2.685320 8.939488 3.798378 46 H 5.619707 7.053534 2.930194 9.537894 6.699498 47 H 6.658084 7.845084 3.443718 10.479568 7.723107 48 H 5.901776 6.797167 4.136756 11.234237 6.777467 11 12 13 14 15 11 C 0.000000 12 C 2.507492 0.000000 13 C 3.426940 1.547503 0.000000 14 C 4.698551 2.530397 1.561129 0.000000 15 C 5.861105 3.896547 2.548969 1.529006 0.000000 16 C 5.369034 2.891654 2.505609 1.499202 2.477743 17 C 7.061184 4.642936 4.775898 3.903956 4.685749 18 C 6.700545 4.260870 4.244027 3.657667 4.329552 19 C 10.726440 8.843498 8.896627 8.886680 9.195249 20 C 7.537189 5.240657 5.257458 4.914581 5.441770 21 C 8.495621 6.283397 6.501571 6.128399 6.734157 22 C 9.452823 7.360919 7.564890 7.319994 7.836865 23 C 9.557514 7.552623 7.597667 7.512105 7.872110 24 C 8.716477 6.711562 6.566855 6.564448 6.804941 25 C 7.673531 5.513256 5.313574 5.206449 5.503886 26 C 3.272107 2.526763 1.516911 2.515673 3.005900 27 C 3.979681 3.630198 2.524335 3.557450 3.574426 28 C 4.563798 4.767140 3.792832 4.698192 4.578840 29 C 4.595424 5.104092 4.332911 5.070867 5.084126 30 C 3.987306 4.385669 3.832032 4.403618 4.703266 31 C 3.276387 3.084967 2.547517 3.130451 3.707537 32 H 3.119893 4.447628 5.127865 6.640191 7.571823 33 H 1.077384 2.827669 3.677451 4.707319 5.882589 34 H 4.652849 2.617255 1.920181 2.505692 3.040651 35 H 4.650622 2.758515 2.158494 1.090113 2.155236 36 H 7.931858 5.585974 5.826700 4.937436 5.690532 37 H 8.646732 6.439039 6.792876 6.298270 7.021401 38 H 10.263900 8.222179 8.525291 8.251433 8.816784 39 H 9.039333 7.172815 6.907067 7.035372 7.137394 40 H 7.155862 5.029541 4.594377 4.575022 4.723038 41 H 4.471116 3.882941 2.718491 3.785193 3.665335 42 H 5.418766 6.151035 5.412202 6.114644 6.041176 43 H 4.457495 5.044655 4.676066 5.090824 5.453519 44 H 2.653066 1.086915 2.180419 2.667932 4.137288 45 H 3.279073 1.087603 2.157068 2.840149 4.205570 46 H 6.161890 4.167622 2.765957 2.155793 1.088097 47 H 6.755828 4.689157 3.499580 2.165697 1.088619 48 H 5.811348 4.236013 2.803073 2.164681 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.425409 0.000000 18 C 2.222775 1.367128 0.000000 19 C 7.717339 6.598692 5.686108 0.000000 20 C 3.586004 2.530526 1.466151 4.220047 0.000000 21 C 4.711681 3.019425 2.496237 3.709493 1.398137 22 C 5.962642 4.395018 3.763841 2.447143 2.416661 23 C 6.306149 5.195537 4.258303 1.427813 2.792236 24 C 5.521383 4.933845 3.752536 2.448201 2.416609 25 C 4.140994 3.756437 2.478202 3.711443 1.397559 26 C 3.835266 6.192555 5.728591 10.280593 6.745022 27 C 4.832324 7.195246 6.543432 10.566940 7.381754 28 C 6.074867 8.472253 7.887049 11.912205 8.757767 29 C 6.521071 8.908565 8.512575 12.927073 9.528911 30 C 5.824397 8.126206 7.909460 12.702176 9.051467 31 C 4.494980 6.773405 6.558166 11.442460 7.717279 32 H 7.039823 8.459053 7.685556 10.041052 7.979472 33 H 5.485206 7.208768 7.030511 11.452474 8.019825 34 H 2.503648 4.249301 3.238409 7.107531 3.831384 35 H 2.116673 4.255869 4.324773 9.777414 5.690272 36 H 3.480403 1.076056 2.205487 6.594699 2.930947 37 H 4.819556 2.726488 2.720138 4.572629 2.154179 38 H 6.850000 5.056391 4.635802 2.664717 3.396907 39 H 6.159559 5.870824 4.619178 2.667142 3.396641 40 H 3.755860 4.023297 2.673797 4.583905 2.142620 41 H 4.855594 7.116031 6.287208 9.838417 6.944579 42 H 7.578585 9.968318 9.584857 13.950861 10.597862 43 H 6.467109 8.670229 8.595818 13.570308 9.808509 44 H 3.050651 4.666853 4.602589 9.546733 5.747198 45 H 2.621849 3.920344 3.444848 7.860531 4.307030 46 H 2.745750 4.790409 4.148548 8.479556 5.022505 47 H 2.700175 4.528980 4.396956 9.376830 5.560219 48 H 3.427234 5.715113 5.378401 10.156584 6.479546 21 22 23 24 25 21 C 0.000000 22 C 1.381194 0.000000 23 C 2.404696 1.398172 0.000000 24 C 2.780672 2.419161 1.396987 0.000000 25 C 2.407824 2.781466 2.405197 1.382456 0.000000 26 C 8.010444 9.054313 9.017917 7.917481 6.705571 27 C 8.711338 9.629386 9.397466 8.181058 7.086248 28 C 10.088220 11.011389 10.762530 9.527838 8.452544 29 C 10.816232 11.836506 11.716786 10.542349 9.389628 30 C 10.267549 11.381440 11.422412 10.346395 9.112526 31 C 8.909748 10.042608 10.138067 9.111319 7.850432 32 H 8.859770 9.422990 9.178469 8.326481 7.691835 33 H 8.965835 10.018731 10.224582 9.407362 8.281621 34 H 5.161859 6.039022 5.864705 4.735530 3.559319 35 H 6.795794 8.059338 8.379485 7.516665 6.144858 36 H 2.916149 4.237658 5.263258 5.278203 4.283541 37 H 1.081002 2.127648 3.379902 3.861484 3.391662 38 H 2.141451 1.080256 2.149756 3.396617 3.861688 39 H 3.860971 3.396955 2.148863 1.080315 2.142152 40 H 3.384470 3.861224 3.385782 2.138434 1.079798 41 H 8.297457 9.103386 8.738239 7.465184 6.468022 42 H 11.891430 12.903196 12.758013 11.564110 10.430523 43 H 10.972636 12.136854 12.263517 11.238037 9.974267 44 H 6.687993 7.863550 8.214867 7.471951 6.225752 45 H 5.276139 6.330544 6.569928 5.821115 4.656994 46 H 6.378093 7.351718 7.219060 6.058816 4.838056 47 H 6.761585 7.902702 8.040236 7.066826 5.765418 48 H 7.788487 8.875648 8.857922 7.737296 6.466786 26 27 28 29 30 26 C 0.000000 27 C 1.390842 0.000000 28 C 2.398655 1.382612 0.000000 29 C 2.816027 2.424465 1.382412 0.000000 30 C 2.437074 2.783414 2.377692 1.387731 0.000000 31 C 1.389658 2.373258 2.711950 2.385199 1.380110 32 H 5.183491 5.182822 5.782352 6.348288 6.342697 33 H 3.340239 4.224861 4.646639 4.370501 3.508223 34 H 3.183017 3.590407 4.972397 5.854282 5.615973 35 H 2.705437 3.936473 4.874056 4.942964 4.030481 36 H 7.235961 8.264002 9.534044 9.935010 9.104287 37 H 8.304162 9.142878 10.501393 11.113245 10.441437 38 H 10.027469 10.649617 12.032219 12.824563 12.320939 39 H 8.147574 8.229597 9.529076 10.638412 10.582148 40 H 5.892487 6.152797 7.500149 8.492530 8.311993 41 H 2.140567 1.078112 2.142557 3.396468 3.861432 42 H 3.895370 3.394929 2.139103 1.079619 2.158967 43 H 3.399962 3.862728 3.372343 2.159775 1.079916 44 H 2.887012 4.182731 5.160535 5.220509 4.249730 45 H 3.444928 4.433607 5.670266 6.125476 5.453000 46 H 3.359193 3.616842 4.722806 5.487928 5.324364 47 H 3.998258 4.617605 5.529448 5.916084 5.449251 48 H 2.664537 3.043432 3.800999 4.218035 3.951753 31 32 33 34 35 31 C 0.000000 32 H 5.784923 0.000000 33 H 2.897888 4.150035 0.000000 34 H 4.418031 5.319483 5.200118 0.000000 35 H 2.795797 7.020206 4.412445 3.510863 0.000000 36 H 7.755264 9.303789 8.052678 5.284451 5.196720 37 H 9.066044 9.275590 9.017846 5.699275 6.814712 38 H 10.967954 10.217469 10.811826 7.063278 8.930248 39 H 9.418725 8.366708 9.793677 5.001700 8.048081 40 H 7.106876 7.202988 7.770206 2.753732 5.593363 41 H 3.357589 5.080155 4.917400 3.149792 4.415068 42 H 3.376613 7.039585 5.143387 6.903033 5.941013 43 H 2.128565 7.028475 3.755590 6.533559 4.520533 44 H 2.960269 5.149506 2.562769 3.526833 2.457738 45 H 4.132077 4.662043 3.720873 2.376761 3.251342 46 H 4.351168 7.430385 6.361101 2.581158 3.053565 47 H 4.501219 8.586115 6.690165 3.872756 2.513858 48 H 3.199966 7.619241 5.749625 3.675956 2.478452 36 37 38 39 40 36 H 0.000000 37 H 2.283550 0.000000 38 H 4.694994 2.453450 0.000000 39 H 6.291097 4.941749 4.287088 0.000000 40 H 4.752809 4.282704 4.941461 2.469768 0.000000 41 H 8.189367 8.841150 10.147745 7.409385 5.483255 42 H 10.990030 12.191748 13.895896 11.621824 9.514006 43 H 9.595151 11.060896 13.042056 11.528042 9.220022 44 H 5.530411 6.675714 8.660007 8.024420 5.823785 45 H 4.820571 5.442149 7.169059 6.361050 4.323286 46 H 5.807048 6.822093 8.376484 6.278620 3.953140 47 H 5.430824 6.960013 8.834567 7.472850 5.096760 48 H 6.718928 8.081146 9.867299 7.989606 5.618357 41 42 43 44 45 41 H 0.000000 42 H 4.275929 0.000000 43 H 4.940800 2.519933 0.000000 44 H 4.640670 6.229936 4.702391 0.000000 45 H 4.474393 7.182396 6.118840 1.768791 0.000000 46 H 3.382036 6.440506 6.187221 4.648653 4.319712 47 H 4.731610 6.820513 6.074857 4.775409 4.899777 48 H 3.324445 5.108106 4.707144 4.427837 4.770882 46 47 48 46 H 0.000000 47 H 1.770494 0.000000 48 H 1.767592 1.767883 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393426 0.0703518 0.0656439 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.7056685090 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.6658459568 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65150.chk" B after Tr= -0.000008 -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= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 3.21D-15 for 1270 227. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 2986 2432. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54787844 A.U. after 4 cycles NFock= 4 Conv=0.13D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000276 0.000000510 -0.000000565 2 9 0.000000981 0.000001055 0.000000250 3 9 0.000001011 0.000000761 0.000000454 4 8 0.000000106 0.000000018 0.000000076 5 7 0.000000717 -0.000000136 0.000000757 6 7 0.000000623 -0.000000463 0.000000863 7 7 0.000001369 -0.000000203 0.000001318 8 7 -0.000000436 -0.000000027 -0.000000447 9 7 -0.000002131 -0.000002265 -0.000000551 10 6 0.000000960 -0.000000473 0.000001175 11 6 0.000001170 0.000000089 0.000000990 12 6 0.000000493 0.000000135 0.000000356 13 6 0.000000324 0.000000343 0.000000095 14 6 0.000000108 0.000000632 -0.000000290 15 6 -0.000000059 0.000000842 -0.000000561 16 6 -0.000000210 0.000000351 -0.000000402 17 6 -0.000000730 0.000000046 -0.000000634 18 6 -0.000000746 -0.000000216 -0.000000518 19 6 -0.000001821 -0.000001970 -0.000000479 20 6 -0.000001007 -0.000000681 -0.000000484 21 6 -0.000001248 -0.000000911 -0.000000574 22 6 -0.000001554 -0.000001312 -0.000000577 23 6 -0.000001593 -0.000001501 -0.000000520 24 6 -0.000001344 -0.000001269 -0.000000484 25 6 -0.000001091 -0.000000839 -0.000000488 26 6 0.000000669 0.000000640 0.000000236 27 6 0.000000693 0.000000563 0.000000286 28 6 0.000001004 0.000000838 0.000000393 29 6 0.000001298 0.000001185 0.000000468 30 6 0.000001292 0.000001253 0.000000415 31 6 0.000000984 0.000000987 0.000000289 32 1 0.000000968 -0.000000829 0.000001402 33 1 0.000001263 0.000000426 0.000000910 34 1 -0.000000137 -0.000000147 -0.000000031 35 1 0.000000312 0.000000900 -0.000000267 36 1 -0.000000846 -0.000000032 -0.000000766 37 1 -0.000001187 -0.000000788 -0.000000612 38 1 -0.000001691 -0.000001520 -0.000000611 39 1 -0.000001392 -0.000001409 -0.000000429 40 1 -0.000000905 -0.000000660 -0.000000432 41 1 0.000000467 0.000000293 0.000000242 42 1 0.000001541 0.000001385 0.000000558 43 1 0.000001522 0.000001517 0.000000460 44 1 0.000000606 0.000000370 0.000000331 45 1 0.000000225 -0.000000142 0.000000294 46 1 -0.000000247 0.000000570 -0.000000575 47 1 -0.000000224 0.000001028 -0.000000833 48 1 0.000000172 0.000001057 -0.000000489 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002265 RMS 0.000000859 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 0.000000011 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 58 DE= -4.68D-11 DEPred=-1.35D-11 R= 3.46D+00 Trust test= 3.46D+00 RLast= 3.42D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 -1 0 0 Eigenvalues --- 0.00164 0.00200 0.00300 0.00362 0.00693 Eigenvalues --- 0.00864 0.01129 0.01359 0.01696 0.01759 Eigenvalues --- 0.01832 0.01868 0.01935 0.02111 0.02124 Eigenvalues --- 0.02183 0.02192 0.02220 0.02230 0.02236 Eigenvalues --- 0.02245 0.02257 0.02267 0.02277 0.02283 Eigenvalues --- 0.02301 0.02311 0.02317 0.02333 0.02399 Eigenvalues --- 0.02501 0.02595 0.02656 0.03761 0.04554 Eigenvalues --- 0.04863 0.05007 0.05378 0.05456 0.05606 Eigenvalues --- 0.05707 0.06000 0.06430 0.06732 0.07223 Eigenvalues --- 0.07565 0.08144 0.08280 0.09523 0.12786 Eigenvalues --- 0.15511 0.15702 0.15876 0.15939 0.15989 Eigenvalues --- 0.15999 0.16000 0.16001 0.16006 0.16009 Eigenvalues --- 0.16032 0.16094 0.16269 0.16683 0.17090 Eigenvalues --- 0.19019 0.19641 0.20893 0.22054 0.22229 Eigenvalues --- 0.22732 0.23007 0.23127 0.23739 0.24042 Eigenvalues --- 0.24452 0.24631 0.24883 0.25002 0.25020 Eigenvalues --- 0.25404 0.25772 0.25998 0.26151 0.27270 Eigenvalues --- 0.29610 0.29779 0.30578 0.30948 0.32519 Eigenvalues --- 0.33740 0.34619 0.34732 0.34988 0.35051 Eigenvalues --- 0.35132 0.35275 0.35488 0.35856 0.35950 Eigenvalues --- 0.35990 0.36025 0.36034 0.36044 0.36195 Eigenvalues --- 0.36474 0.36518 0.36736 0.37288 0.38192 Eigenvalues --- 0.39237 0.41236 0.41451 0.42722 0.42918 Eigenvalues --- 0.43433 0.44207 0.46124 0.46407 0.47136 Eigenvalues --- 0.47232 0.47500 0.47931 0.48175 0.48457 Eigenvalues --- 0.48858 0.50121 0.50666 0.52673 0.53006 Eigenvalues --- 0.53064 0.54111 0.54720 0.56245 0.60651 Eigenvalues --- 0.64982 0.68700 1.28967 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-8.21986893D-14. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.64038318D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000510 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27545 0.00000 0.00000 0.00000 0.00000 3.27545 R2 3.23734 -0.00000 0.00000 -0.00000 -0.00000 3.23734 R3 2.56532 0.00000 0.00000 -0.00000 -0.00000 2.56532 R4 2.53478 0.00000 0.00000 0.00000 0.00000 2.53478 R5 2.65006 0.00000 0.00000 0.00000 0.00000 2.65006 R6 1.83392 0.00000 0.00000 0.00000 0.00000 1.83392 R7 2.54775 -0.00000 0.00000 -0.00000 -0.00000 2.54775 R8 2.54093 0.00000 0.00000 0.00000 0.00000 2.54093 R9 2.72097 -0.00000 0.00000 -0.00000 -0.00000 2.72097 R10 2.49165 0.00000 0.00000 0.00000 0.00000 2.49165 R11 2.56303 -0.00000 0.00000 -0.00000 -0.00000 2.56303 R12 2.48691 0.00000 0.00000 0.00000 0.00000 2.48691 R13 2.45779 -0.00000 0.00000 -0.00000 -0.00000 2.45779 R14 2.60049 0.00000 0.00000 0.00000 0.00000 2.60049 R15 2.18994 -0.00000 0.00000 -0.00000 -0.00000 2.18994 R16 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R17 2.03596 0.00000 0.00000 0.00000 0.00000 2.03596 R18 2.92436 0.00000 0.00000 -0.00000 -0.00000 2.92436 R19 2.05397 0.00000 0.00000 0.00000 0.00000 2.05397 R20 2.05527 0.00000 0.00000 0.00000 0.00000 2.05527 R21 2.95011 -0.00000 0.00000 -0.00000 -0.00000 2.95011 R22 2.86655 -0.00000 0.00000 0.00000 0.00000 2.86655 R23 2.88940 -0.00000 0.00000 0.00000 0.00000 2.88940 R24 2.83308 -0.00000 0.00000 0.00000 0.00000 2.83308 R25 2.06002 -0.00000 0.00000 0.00000 0.00000 2.06002 R26 2.05621 0.00000 0.00000 0.00000 0.00000 2.05621 R27 2.05719 0.00000 0.00000 0.00000 0.00000 2.05719 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58350 0.00000 0.00000 0.00000 0.00000 2.58350 R30 2.03345 -0.00000 0.00000 -0.00000 -0.00000 2.03345 R31 2.77062 0.00000 0.00000 0.00000 0.00000 2.77062 R32 2.69818 0.00000 0.00000 0.00000 0.00000 2.69818 R33 2.64210 0.00000 0.00000 0.00000 0.00000 2.64210 R34 2.64100 0.00000 0.00000 0.00000 0.00000 2.64100 R35 2.61008 0.00000 0.00000 -0.00000 -0.00000 2.61008 R36 2.04280 -0.00000 0.00000 -0.00000 -0.00000 2.04280 R37 2.64216 0.00000 0.00000 0.00000 0.00000 2.64216 R38 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R39 2.63992 0.00000 0.00000 0.00000 0.00000 2.63992 R40 2.61246 0.00000 0.00000 0.00000 0.00000 2.61246 R41 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R42 2.04052 0.00000 0.00000 -0.00000 -0.00000 2.04052 R43 2.62831 0.00000 0.00000 0.00000 0.00000 2.62831 R44 2.62607 -0.00000 0.00000 -0.00000 -0.00000 2.62607 R45 2.61276 0.00000 0.00000 0.00000 0.00000 2.61276 R46 2.03734 0.00000 0.00000 0.00000 0.00000 2.03734 R47 2.61238 0.00000 0.00000 0.00000 0.00000 2.61238 R48 2.62243 -0.00000 0.00000 -0.00000 -0.00000 2.62243 R49 2.04018 -0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60803 -0.00000 0.00000 0.00000 0.00000 2.60803 R51 2.04075 -0.00000 0.00000 -0.00000 -0.00000 2.04075 A1 1.56128 0.00000 0.00000 0.00000 0.00000 1.56128 A2 1.86094 0.00000 0.00000 -0.00000 -0.00000 1.86094 A3 1.91584 -0.00000 0.00000 -0.00000 -0.00000 1.91584 A4 2.12337 0.00000 0.00000 -0.00000 -0.00000 2.12337 A5 2.24138 0.00000 0.00000 0.00000 0.00000 2.24138 A6 1.78269 0.00000 0.00000 0.00000 0.00000 1.78269 A7 1.78443 -0.00000 0.00000 -0.00000 -0.00000 1.78443 A8 1.95915 -0.00000 0.00000 0.00000 0.00000 1.95915 A9 2.01394 0.00000 0.00000 0.00000 0.00000 2.01394 A10 2.12032 -0.00000 0.00000 -0.00000 -0.00000 2.12032 A11 2.14890 0.00000 0.00000 0.00000 0.00000 2.14890 A12 1.92785 0.00000 0.00000 0.00000 0.00000 1.92785 A13 2.13772 -0.00000 0.00000 -0.00000 -0.00000 2.13772 A14 2.21756 -0.00000 0.00000 0.00000 0.00000 2.21756 A15 1.97336 -0.00000 0.00000 -0.00000 -0.00000 1.97336 A16 1.88252 0.00000 0.00000 0.00000 0.00000 1.88252 A17 1.88178 0.00000 0.00000 -0.00000 -0.00000 1.88178 A18 1.92858 0.00000 0.00000 0.00000 0.00000 1.92858 A19 1.89594 0.00000 0.00000 0.00000 0.00000 1.89594 A20 1.90001 -0.00000 0.00000 0.00000 0.00000 1.90001 A21 1.91750 -0.00000 0.00000 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000032 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-2.548542D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901146 8.086289 6.690735 2 9 0 -1.728371 11.014378 3.034127 3 9 0 2.309238 9.219948 -0.088454 4 8 0 1.183026 8.321562 4.465792 5 7 0 1.082098 11.276537 4.991513 6 7 0 2.353296 11.065672 5.388072 7 7 0 2.189103 12.999843 4.228911 8 7 0 -0.473190 7.322535 6.508628 9 7 0 3.562754 4.012987 12.045125 10 6 0 2.973040 12.125796 4.907900 11 6 0 1.006459 12.426899 4.299482 12 6 0 0.044185 10.308588 5.234527 13 6 0 0.064050 9.132851 4.228537 14 6 0 -1.251566 8.307415 4.386442 15 6 0 -1.243530 7.077577 3.477986 16 6 0 -1.419507 7.883120 5.814509 17 6 0 -2.169786 7.365903 8.062214 18 6 0 -0.873567 7.026031 7.791394 19 6 0 2.812859 4.525968 11.325765 20 6 0 0.072006 6.389151 8.713280 21 6 0 -0.186721 6.321766 10.085616 22 6 0 0.705731 5.710498 10.944440 23 6 0 1.886738 5.156820 10.440906 24 6 0 2.159050 5.224990 9.072414 25 6 0 1.257272 5.835918 8.221092 26 6 0 0.181202 9.636756 2.802573 27 6 0 1.215633 9.197575 1.983112 28 6 0 1.303586 9.659262 0.682833 29 6 0 0.394442 10.553038 0.148338 30 6 0 -0.638784 11.002662 0.958324 31 6 0 -0.723226 10.538854 2.255419 32 1 0 4.028614 12.277126 5.059663 33 1 0 0.081373 12.794392 3.887266 34 1 0 1.035050 7.887700 5.321172 35 1 0 -2.084294 8.956769 4.115791 36 1 0 -2.728242 7.215784 8.969676 37 1 0 -1.085706 6.764874 10.490644 38 1 0 0.501063 5.664447 12.004130 39 1 0 3.072586 4.797642 8.685238 40 1 0 1.460711 5.884165 7.161730 41 1 0 1.945492 8.504571 2.369604 42 1 0 0.500683 10.889587 -0.871968 43 1 0 -1.373829 11.707986 0.599932 44 1 0 -0.910524 10.826671 5.195703 45 1 0 0.187954 9.910934 6.236566 46 1 0 -0.383975 6.452759 3.711919 47 1 0 -2.151509 6.493591 3.618075 48 1 0 -1.181180 7.376825 2.433267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829067 0.000000 3 F 8.625004 5.410432 0.000000 4 O 4.656844 4.216297 4.776673 0.000000 5 N 5.378780 3.434942 5.616181 3.003072 0.000000 6 N 6.179225 4.712080 5.779357 3.122543 1.348209 7 N 7.490944 4.551504 5.739484 4.791098 2.185591 8 N 2.551755 5.222771 7.406994 2.813234 4.511617 9 N 9.329700 12.578298 13.263011 9.037324 10.424311 10 C 7.348618 5.181655 5.817915 4.227506 2.074583 11 C 6.310972 3.328008 5.588895 4.112496 1.344604 12 C 3.966627 2.912362 5.886402 2.415820 1.439876 13 C 3.993757 2.859988 4.866710 1.402351 2.492778 14 C 2.842495 3.063290 5.791091 2.435926 3.824628 15 C 3.753258 3.991301 5.470960 2.900247 5.032948 16 C 1.733293 4.198892 7.108841 2.963857 4.295419 17 C 1.713126 6.227992 9.483276 5.008881 5.941129 18 C 2.539030 6.266514 8.776989 4.119176 5.452592 19 C 8.173692 11.466189 12.351982 8.007629 9.417455 20 C 3.976255 7.542338 9.512578 4.796846 6.225622 21 C 4.691147 8.609343 10.869267 6.120279 7.218694 22 C 6.062009 9.830007 11.688123 7.001310 8.158417 23 C 6.750512 10.111398 11.294022 6.797999 8.233727 24 C 6.282118 9.224422 9.995185 5.635809 7.377993 25 C 4.969769 7.914235 9.033650 4.504022 6.329391 26 C 5.198329 2.365994 3.613904 2.345141 2.879576 27 C 6.351735 3.615600 2.342618 2.632899 3.659288 28 C 7.499926 4.069113 1.341349 4.014318 4.607532 29 C 7.729729 3.612056 2.345132 4.923592 4.944964 30 C 6.817922 2.344418 3.600646 4.775942 4.393525 31 C 5.516379 1.357507 4.053282 3.665505 3.359997 32 H 8.261059 6.232191 6.229421 4.908823 3.112520 33 H 6.238677 2.677960 5.791923 4.642686 2.127133 34 H 4.172384 4.758486 5.715110 0.970468 3.405158 35 H 2.838189 2.351687 6.086712 3.346844 4.021722 36 H 2.445660 7.117571 10.556638 6.066774 6.843552 37 H 4.413759 8.606448 11.378503 6.623388 7.436055 38 H 6.758144 10.679565 12.733486 8.021963 9.000553 39 H 7.104838 9.676366 9.854804 5.813104 7.718920 40 H 4.908868 7.316176 8.025747 3.645010 5.825020 41 H 6.506692 4.498666 2.585754 2.238046 3.911988 42 H 8.753594 4.499093 2.583111 5.962552 5.904929 43 H 7.248949 2.555797 4.497688 5.740231 5.050120 44 H 3.702350 2.318732 6.393022 3.345339 2.052953 45 H 3.616371 3.891723 6.706950 2.579130 2.052930 46 H 4.228228 4.803662 5.417893 2.552693 5.201496 47 H 3.541169 4.577942 6.408560 3.896052 5.934569 48 H 4.646251 3.727230 4.683930 3.257783 5.184091 6 7 8 9 10 6 N 0.000000 7 N 2.260892 0.000000 8 N 4.822421 6.672087 0.000000 9 N 9.773408 11.989316 7.608860 0.000000 10 C 1.318526 1.356297 6.124553 10.821526 0.000000 11 C 2.202711 1.316014 5.755364 11.718513 2.080451 12 C 2.434902 3.585358 3.287480 9.919636 3.462243 13 C 3.212626 4.412423 2.960521 9.977624 4.228649 14 C 4.648255 5.820816 2.465670 10.013751 5.718326 15 C 5.700042 6.886225 3.136593 10.290187 6.731168 16 C 4.954243 6.458873 1.300605 8.866873 6.173873 17 C 6.426321 8.089216 2.300859 7.743878 7.684721 18 C 5.701518 7.599847 1.376120 6.844970 7.008462 19 C 8.845062 11.070726 6.467126 1.158867 9.948469 20 C 6.175042 8.263953 2.455389 5.378910 7.470342 21 C 7.143057 9.194687 3.725379 4.819617 8.395213 22 C 7.890854 10.021640 4.864663 3.500805 9.095963 23 C 7.788667 10.009661 5.071725 2.586678 8.964420 24 C 6.908377 9.160172 4.231002 3.503762 8.101041 25 C 6.047941 8.253947 2.852554 4.823023 7.313253 26 C 3.666688 4.168509 4.417996 11.335186 4.292096 27 C 4.046951 4.522002 5.181524 11.559976 4.496370 28 C 5.021867 4.951595 6.523581 12.887433 5.169338 29 C 5.617358 5.085149 7.186252 13.940732 5.637035 30 C 5.345950 4.762606 6.661579 13.763199 5.468625 31 C 4.422221 4.293344 5.338259 12.521778 4.818342 32 H 2.093362 2.143891 6.849359 10.830961 1.077111 33 H 3.225294 2.145101 6.092643 12.481336 3.138543 34 H 3.441185 5.353399 2.001063 8.161754 4.678467 35 H 5.075270 5.883975 3.315425 10.918080 6.020531 36 H 7.312426 8.950447 3.339673 7.700190 8.550490 37 H 7.507319 9.423827 4.067261 5.621163 8.739562 38 H 8.739350 10.821810 5.822282 3.478930 9.910408 39 H 7.118769 9.376326 4.866749 3.484937 8.245000 40 H 5.548926 7.730774 2.497083 5.636261 6.806236 41 H 3.979534 4.870713 4.937484 10.789141 4.540052 42 H 6.530795 5.772600 8.255028 14.950425 6.406843 43 H 6.101665 5.247177 7.413233 14.648389 6.134201 44 H 3.278208 3.907051 3.767493 10.646647 4.105195 45 H 2.596549 4.192450 2.685319 8.939486 3.798378 46 H 5.619707 7.053533 2.930196 9.537897 6.699498 47 H 6.658084 7.845085 3.443719 10.479569 7.723107 48 H 5.901777 6.797167 4.136757 11.234239 6.777468 11 12 13 14 15 11 C 0.000000 12 C 2.507493 0.000000 13 C 3.426940 1.547503 0.000000 14 C 4.698551 2.530397 1.561129 0.000000 15 C 5.861104 3.896547 2.548969 1.529006 0.000000 16 C 5.369035 2.891655 2.505609 1.499202 2.477743 17 C 7.061187 4.642939 4.775899 3.903956 4.685748 18 C 6.700546 4.260871 4.244027 3.657667 4.329552 19 C 10.726437 8.843497 8.896626 8.886681 9.195250 20 C 7.537188 5.240657 5.257458 4.914581 5.441771 21 C 8.495627 6.283402 6.501573 6.128400 6.734157 22 C 9.452827 7.360923 7.564892 7.319995 7.836865 23 C 9.557511 7.552622 7.597666 7.512106 7.872111 24 C 8.716469 6.711557 6.566851 6.564448 6.804943 25 C 7.673523 5.513250 5.313571 5.206449 5.503888 26 C 3.272107 2.526763 1.516911 2.515673 3.005900 27 C 3.979680 3.630198 2.524335 3.557450 3.574425 28 C 4.563797 4.767140 3.792832 4.698192 4.578839 29 C 4.595424 5.104092 4.332911 5.070867 5.084126 30 C 3.987306 4.385669 3.832032 4.403618 4.703266 31 C 3.276387 3.084967 2.547517 3.130451 3.707536 32 H 3.119893 4.447628 5.127865 6.640191 7.571823 33 H 1.077384 2.827669 3.677451 4.707320 5.882588 34 H 4.652848 2.617255 1.920181 2.505693 3.040651 35 H 4.650623 2.758515 2.158494 1.090113 2.155236 36 H 7.931862 5.585977 5.826701 4.937436 5.690531 37 H 8.646743 6.439048 6.792881 6.298271 7.021400 38 H 10.263907 8.222185 8.525295 8.251434 8.816784 39 H 9.039319 7.172806 6.907062 7.035371 7.137397 40 H 7.155849 5.029531 4.594371 4.575020 4.723042 41 H 4.471115 3.882941 2.718491 3.785193 3.665335 42 H 5.418766 6.151035 5.412202 6.114644 6.041175 43 H 4.457497 5.044655 4.676066 5.090824 5.453518 44 H 2.653066 1.086915 2.180419 2.667932 4.137288 45 H 3.279073 1.087603 2.157068 2.840149 4.205570 46 H 6.161889 4.167622 2.765956 2.155793 1.088097 47 H 6.755828 4.689157 3.499580 2.165697 1.088619 48 H 5.811348 4.236013 2.803073 2.164681 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.425409 0.000000 18 C 2.222775 1.367128 0.000000 19 C 7.717340 6.598693 5.686108 0.000000 20 C 3.586004 2.530526 1.466151 4.220048 0.000000 21 C 4.711682 3.019424 2.496237 3.709493 1.398137 22 C 5.962643 4.395018 3.763842 2.447143 2.416661 23 C 6.306149 5.195537 4.258303 1.427813 2.792236 24 C 5.521383 4.933846 3.752536 2.448201 2.416609 25 C 4.140993 3.756438 2.478202 3.711443 1.397559 26 C 3.835266 6.192555 5.728591 10.280592 6.745022 27 C 4.832324 7.195246 6.543432 10.566939 7.381753 28 C 6.074867 8.472253 7.887049 11.912204 8.757767 29 C 6.521071 8.908565 8.512575 12.927072 9.528911 30 C 5.824398 8.126207 7.909461 12.702175 9.051467 31 C 4.494981 6.773406 6.558167 11.442459 7.717279 32 H 7.039823 8.459054 7.685554 10.041043 7.979468 33 H 5.485207 7.208773 7.030513 11.452472 8.019826 34 H 2.503648 4.249301 3.238409 7.107530 3.831383 35 H 2.116673 4.255869 4.324773 9.777414 5.690272 36 H 3.480403 1.076056 2.205487 6.594700 2.930947 37 H 4.819557 2.726488 2.720138 4.572629 2.154179 38 H 6.850001 5.056391 4.635802 2.664717 3.396908 39 H 6.159559 5.870825 4.619178 2.667142 3.396641 40 H 3.755860 4.023298 2.673797 4.583905 2.142620 41 H 4.855594 7.116031 6.287208 9.838416 6.944579 42 H 7.578585 9.968318 9.584857 13.950860 10.597861 43 H 6.467109 8.670230 8.595818 13.570307 9.808509 44 H 3.050652 4.666856 4.602591 9.546733 5.747199 45 H 2.621849 3.920346 3.444849 7.860530 4.307030 46 H 2.745750 4.790409 4.148549 8.479559 5.022507 47 H 2.700174 4.528978 4.396956 9.376832 5.560220 48 H 3.427234 5.715112 5.378402 10.156586 6.479547 21 22 23 24 25 21 C 0.000000 22 C 1.381194 0.000000 23 C 2.404696 1.398172 0.000000 24 C 2.780672 2.419161 1.396987 0.000000 25 C 2.407824 2.781466 2.405197 1.382456 0.000000 26 C 8.010446 9.054315 9.017916 7.917478 6.705568 27 C 8.711340 9.629387 9.397465 8.181055 7.086245 28 C 10.088222 11.011391 10.762529 9.527835 8.452541 29 C 10.816234 11.836507 11.716786 10.542346 9.389625 30 C 10.267552 11.381442 11.422412 10.346392 9.112523 31 C 8.909751 10.042610 10.138067 9.111316 7.850429 32 H 8.859773 9.422991 9.178462 8.326467 7.691822 33 H 8.965841 10.018736 10.224580 9.407355 8.281615 34 H 5.161861 6.039023 5.864704 4.735527 3.559316 35 H 6.795795 8.059339 8.379485 7.516664 6.144857 36 H 2.916148 4.237658 5.263259 5.278204 4.283542 37 H 1.081002 2.127647 3.379902 3.861484 3.391662 38 H 2.141451 1.080256 2.149756 3.396617 3.861688 39 H 3.860971 3.396955 2.148863 1.080315 2.142152 40 H 3.384470 3.861224 3.385782 2.138434 1.079798 41 H 8.297458 9.103387 8.738238 7.465180 6.468019 42 H 11.891433 12.903197 12.758012 11.564107 10.430520 43 H 10.972639 12.136856 12.263517 11.238034 9.974265 44 H 6.687998 7.863554 8.214867 7.471947 6.225748 45 H 5.276144 6.330547 6.569927 5.821110 4.656988 46 H 6.378094 7.351718 7.219062 6.058819 4.838060 47 H 6.761583 7.902700 8.040237 7.066829 5.765422 48 H 7.788487 8.875648 8.857924 7.737299 6.466789 26 27 28 29 30 26 C 0.000000 27 C 1.390842 0.000000 28 C 2.398655 1.382612 0.000000 29 C 2.816027 2.424465 1.382412 0.000000 30 C 2.437074 2.783414 2.377692 1.387731 0.000000 31 C 1.389658 2.373258 2.711950 2.385199 1.380110 32 H 5.183493 5.182824 5.782355 6.348291 6.342700 33 H 3.340238 4.224859 4.646636 4.370499 3.508222 34 H 3.183017 3.590407 4.972396 5.854282 5.615973 35 H 2.705438 3.936473 4.874056 4.942964 4.030481 36 H 7.235961 8.264002 9.534044 9.935011 9.104288 37 H 8.304167 9.142882 10.501397 11.113250 10.441442 38 H 10.027473 10.649620 12.032221 12.824566 12.320943 39 H 8.147569 8.229592 9.529071 10.638407 10.582143 40 H 5.892481 6.152791 7.500143 8.492524 8.311988 41 H 2.140567 1.078112 2.142557 3.396468 3.861432 42 H 3.895370 3.394929 2.139103 1.079619 2.158967 43 H 3.399962 3.862728 3.372343 2.159775 1.079916 44 H 2.887011 4.182730 5.160535 5.220508 4.249729 45 H 3.444928 4.433607 5.670266 6.125476 5.453000 46 H 3.359192 3.616840 4.722804 5.487926 5.324362 47 H 3.998258 4.617605 5.529447 5.916084 5.449251 48 H 2.664536 3.043432 3.800999 4.218034 3.951752 31 32 33 34 35 31 C 0.000000 32 H 5.784925 0.000000 33 H 2.897888 4.150035 0.000000 34 H 4.418031 5.319481 5.200116 0.000000 35 H 2.795798 7.020207 4.412446 3.510863 0.000000 36 H 7.755266 9.303790 8.052683 5.284452 5.196720 37 H 9.066049 9.275600 9.017858 5.699280 6.814714 38 H 10.967958 10.217474 10.811833 7.063280 8.930249 39 H 9.418720 8.366688 9.793666 5.001695 8.048080 40 H 7.106870 7.202969 7.770194 2.753723 5.593362 41 H 3.357589 5.080157 4.917398 3.149792 4.415068 42 H 3.376613 7.039588 5.143385 6.903033 5.941013 43 H 2.128565 7.028479 3.755590 6.533559 4.520533 44 H 2.960268 5.149506 2.562770 3.526833 2.457739 45 H 4.132077 4.662042 3.720873 2.376761 3.251342 46 H 4.351167 7.430384 6.361100 2.581159 3.053565 47 H 4.501219 8.586115 6.690165 3.872756 2.513859 48 H 3.199966 7.619242 5.749624 3.675957 2.478452 36 37 38 39 40 36 H 0.000000 37 H 2.283547 0.000000 38 H 4.694994 2.453450 0.000000 39 H 6.291099 4.941749 4.287088 0.000000 40 H 4.752811 4.282704 4.941461 2.469767 0.000000 41 H 8.189367 8.841154 10.147747 7.409379 5.483248 42 H 10.990030 12.191753 13.895899 11.621819 9.514001 43 H 9.595152 11.060902 13.042060 11.528037 9.220016 44 H 5.530415 6.675724 8.660013 8.024414 5.823777 45 H 4.820574 5.442158 7.169065 6.361042 4.323275 46 H 5.807048 6.822092 8.376484 6.278625 3.953146 47 H 5.430822 6.960010 8.834565 7.472855 5.096766 48 H 6.718927 8.081145 9.867299 7.989609 5.618361 41 42 43 44 45 41 H 0.000000 42 H 4.275929 0.000000 43 H 4.940800 2.519933 0.000000 44 H 4.640669 6.229935 4.702390 0.000000 45 H 4.474393 7.182396 6.118840 1.768791 0.000000 46 H 3.382035 6.440504 6.187220 4.648653 4.319712 47 H 4.731610 6.820512 6.074857 4.775410 4.899777 48 H 3.324445 5.108106 4.707142 4.427837 4.770882 46 47 48 46 H 0.000000 47 H 1.770494 0.000000 48 H 1.767593 1.767883 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393425 0.0703518 0.0656439 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.7056454867 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.6658229356 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65150.chk" B after Tr= -0.000003 -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= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 1366 9. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 3172 2640. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54787844 A.U. after 2 cycles NFock= 2 Conv=0.49D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000216 0.000000495 -0.000000559 2 9 0.000000997 0.000001048 0.000000240 3 9 0.000001023 0.000000757 0.000000445 4 8 0.000000114 0.000000015 0.000000068 5 7 0.000000658 -0.000000094 0.000000719 6 7 0.000000684 -0.000000524 0.000000924 7 7 0.000001326 -0.000000287 0.000001365 8 7 -0.000000373 -0.000000045 -0.000000456 9 7 -0.000002107 -0.000002284 -0.000000526 10 6 0.000000958 -0.000000375 0.000001102 11 6 0.000001191 0.000000147 0.000000967 12 6 0.000000481 0.000000112 0.000000340 13 6 0.000000321 0.000000345 0.000000091 14 6 0.000000118 0.000000634 -0.000000280 15 6 -0.000000077 0.000000847 -0.000000561 16 6 -0.000000329 0.000000401 -0.000000462 17 6 -0.000000717 0.000000058 -0.000000676 18 6 -0.000000807 -0.000000243 -0.000000382 19 6 -0.000001818 -0.000001970 -0.000000478 20 6 -0.000000997 -0.000000677 -0.000000488 21 6 -0.000001258 -0.000000896 -0.000000602 22 6 -0.000001588 -0.000001287 -0.000000567 23 6 -0.000001592 -0.000001505 -0.000000519 24 6 -0.000001345 -0.000001271 -0.000000530 25 6 -0.000001104 -0.000000840 -0.000000477 26 6 0.000000645 0.000000666 0.000000221 27 6 0.000000691 0.000000563 0.000000295 28 6 0.000000997 0.000000846 0.000000389 29 6 0.000001288 0.000001194 0.000000470 30 6 0.000001291 0.000001245 0.000000438 31 6 0.000000981 0.000000985 0.000000281 32 1 0.000000967 -0.000000845 0.000001410 33 1 0.000001286 0.000000410 0.000000929 34 1 -0.000000138 -0.000000151 -0.000000017 35 1 0.000000321 0.000000892 -0.000000262 36 1 -0.000000825 -0.000000034 -0.000000779 37 1 -0.000001176 -0.000000781 -0.000000612 38 1 -0.000001684 -0.000001515 -0.000000599 39 1 -0.000001388 -0.000001423 -0.000000430 40 1 -0.000000905 -0.000000671 -0.000000443 41 1 0.000000472 0.000000290 0.000000244 42 1 0.000001543 0.000001384 0.000000557 43 1 0.000001526 0.000001513 0.000000460 44 1 0.000000610 0.000000366 0.000000330 45 1 0.000000231 -0.000000143 0.000000315 46 1 -0.000000238 0.000000562 -0.000000574 47 1 -0.000000218 0.000001031 -0.000000834 48 1 0.000000176 0.000001054 -0.000000486 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002284 RMS 0.000000860 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000116 RMS 0.000000021 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 59 Trust test= 0.00D+00 RLast= 1.46D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 -1 0 0 Eigenvalues --- 0.00166 0.00219 0.00294 0.00365 0.00692 Eigenvalues --- 0.00865 0.01129 0.01355 0.01697 0.01756 Eigenvalues --- 0.01833 0.01868 0.01935 0.02111 0.02124 Eigenvalues --- 0.02183 0.02192 0.02220 0.02230 0.02237 Eigenvalues --- 0.02244 0.02257 0.02267 0.02277 0.02283 Eigenvalues --- 0.02301 0.02311 0.02317 0.02334 0.02399 Eigenvalues --- 0.02501 0.02594 0.02656 0.03761 0.04555 Eigenvalues --- 0.04843 0.05007 0.05378 0.05451 0.05606 Eigenvalues --- 0.05706 0.06002 0.06435 0.06729 0.07231 Eigenvalues --- 0.07576 0.08139 0.08284 0.09523 0.12787 Eigenvalues --- 0.15505 0.15693 0.15857 0.15931 0.15986 Eigenvalues --- 0.15999 0.16000 0.16001 0.16006 0.16008 Eigenvalues --- 0.16032 0.16093 0.16267 0.16685 0.17103 Eigenvalues --- 0.19023 0.19630 0.20872 0.22055 0.22215 Eigenvalues --- 0.22739 0.23004 0.23101 0.23740 0.24035 Eigenvalues --- 0.24459 0.24632 0.24885 0.25001 0.25020 Eigenvalues --- 0.25409 0.25762 0.25992 0.26157 0.27268 Eigenvalues --- 0.29608 0.29770 0.30577 0.30957 0.32514 Eigenvalues --- 0.33736 0.34610 0.34724 0.34986 0.35051 Eigenvalues --- 0.35132 0.35269 0.35485 0.35854 0.35950 Eigenvalues --- 0.35989 0.36024 0.36036 0.36044 0.36195 Eigenvalues --- 0.36475 0.36520 0.36730 0.37286 0.38128 Eigenvalues --- 0.39224 0.41269 0.41451 0.42732 0.42919 Eigenvalues --- 0.43406 0.44198 0.46124 0.46378 0.47125 Eigenvalues --- 0.47231 0.47499 0.47932 0.48149 0.48465 Eigenvalues --- 0.48857 0.50103 0.50684 0.52643 0.52996 Eigenvalues --- 0.53090 0.54106 0.54724 0.56231 0.60629 Eigenvalues --- 0.64908 0.68652 1.28933 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-5.35764138D-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= 1.66354188D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001760 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27545 -0.00000 0.00000 -0.00000 -0.00000 3.27545 R2 3.23734 -0.00000 0.00000 0.00000 0.00000 3.23734 R3 2.56532 -0.00000 0.00000 -0.00000 -0.00000 2.56532 R4 2.53478 0.00000 0.00000 -0.00000 -0.00000 2.53478 R5 2.65006 0.00000 0.00000 -0.00000 -0.00000 2.65006 R6 1.83392 0.00000 0.00000 0.00000 0.00000 1.83392 R7 2.54775 0.00000 0.00000 0.00000 0.00000 2.54775 R8 2.54093 0.00000 0.00000 0.00000 0.00000 2.54093 R9 2.72097 0.00000 0.00000 -0.00000 -0.00000 2.72097 R10 2.49165 0.00000 0.00000 0.00000 0.00000 2.49165 R11 2.56303 -0.00000 0.00000 -0.00000 -0.00000 2.56303 R12 2.48691 -0.00000 0.00000 -0.00000 -0.00000 2.48691 R13 2.45779 0.00000 0.00000 0.00000 0.00000 2.45779 R14 2.60049 0.00000 0.00000 0.00000 0.00000 2.60049 R15 2.18994 0.00000 0.00000 0.00000 0.00000 2.18994 R16 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R17 2.03596 0.00000 0.00000 0.00000 0.00000 2.03596 R18 2.92436 0.00000 0.00000 0.00000 0.00000 2.92436 R19 2.05397 -0.00000 0.00000 -0.00000 -0.00000 2.05397 R20 2.05527 0.00000 0.00000 0.00000 0.00000 2.05527 R21 2.95011 -0.00000 0.00000 0.00000 0.00000 2.95011 R22 2.86655 0.00000 0.00000 0.00000 0.00000 2.86655 R23 2.88940 0.00000 0.00000 -0.00000 -0.00000 2.88940 R24 2.83308 -0.00000 0.00000 -0.00000 -0.00000 2.83308 R25 2.06002 -0.00000 0.00000 -0.00000 -0.00000 2.06002 R26 2.05621 0.00000 0.00000 0.00000 0.00000 2.05621 R27 2.05719 -0.00000 0.00000 -0.00000 -0.00000 2.05719 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58350 -0.00000 0.00000 -0.00000 -0.00000 2.58350 R30 2.03345 -0.00000 0.00000 -0.00000 -0.00000 2.03345 R31 2.77062 0.00000 0.00000 -0.00000 -0.00000 2.77062 R32 2.69818 0.00000 0.00000 0.00000 0.00000 2.69818 R33 2.64210 -0.00000 0.00000 -0.00000 -0.00000 2.64210 R34 2.64100 0.00000 0.00000 0.00000 0.00000 2.64100 R35 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-0.00000 -0.00000 -0.00351 D104 3.13152 -0.00000 0.00000 -0.00000 -0.00000 3.13152 D105 0.03077 -0.00000 0.00000 -0.00000 -0.00000 0.03077 D106 -3.13430 -0.00000 0.00000 -0.00000 -0.00000 -3.13430 D107 -3.11498 -0.00000 0.00000 0.00000 0.00000 -3.11498 D108 0.00313 -0.00000 0.00000 -0.00000 -0.00000 0.00313 D109 -3.14026 -0.00000 0.00000 -0.00000 -0.00000 -3.14026 D110 -0.00066 -0.00000 0.00000 0.00000 0.00000 -0.00066 D111 0.00795 0.00000 0.00000 0.00000 0.00000 0.00795 D112 -3.13564 0.00000 0.00000 0.00000 0.00000 -3.13564 D113 -3.13826 0.00000 0.00000 0.00000 0.00000 -3.13826 D114 -0.00363 0.00000 0.00000 -0.00000 -0.00000 -0.00363 D115 0.00534 -0.00000 0.00000 -0.00000 -0.00000 0.00534 D116 3.13996 -0.00000 0.00000 -0.00000 -0.00000 3.13996 D117 -0.00564 0.00000 0.00000 0.00000 0.00000 -0.00564 D118 3.13151 0.00000 0.00000 -0.00000 -0.00000 3.13151 D119 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D120 -0.00302 0.00000 0.00000 -0.00000 -0.00000 -0.00302 D121 3.11986 -0.00000 0.00000 -0.00000 -0.00000 3.11986 D122 0.00151 -0.00000 0.00000 -0.00000 -0.00000 0.00151 D123 -0.01739 -0.00000 0.00000 -0.00000 -0.00000 -0.01739 D124 -3.13574 0.00000 0.00000 0.00000 0.00000 -3.13574 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000110 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-2.888519D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901141 8.086296 6.690736 2 9 0 -1.728374 11.014372 3.034125 3 9 0 2.309248 9.219958 -0.088450 4 8 0 1.183030 8.321565 4.465793 5 7 0 1.082090 11.276540 4.991514 6 7 0 2.353289 11.065681 5.388071 7 7 0 2.189087 12.999853 4.228913 8 7 0 -0.473189 7.322530 6.508625 9 7 0 3.562747 4.012972 12.045123 10 6 0 2.973029 12.125808 4.907900 11 6 0 1.006445 12.426903 4.299485 12 6 0 0.044181 10.308587 5.234527 13 6 0 0.064052 9.132851 4.228537 14 6 0 -1.251563 8.307411 4.386440 15 6 0 -1.243520 7.077572 3.477985 16 6 0 -1.419505 7.883118 5.814507 17 6 0 -2.169781 7.365912 8.062216 18 6 0 -0.873565 7.026032 7.791394 19 6 0 2.812853 4.525956 11.325763 20 6 0 0.072008 6.389150 8.713279 21 6 0 -0.186706 6.321792 10.085619 22 6 0 0.705744 5.710522 10.944443 23 6 0 1.886735 5.156813 10.440904 24 6 0 2.159033 5.224956 9.072408 25 6 0 1.257258 5.835887 8.221087 26 6 0 0.181204 9.636756 2.802573 27 6 0 1.215638 9.197580 1.983114 28 6 0 1.303592 9.659268 0.682836 29 6 0 0.394446 10.553041 0.148339 30 6 0 -0.638783 11.002661 0.958324 31 6 0 -0.723226 10.538852 2.255418 32 1 0 4.028602 12.277142 5.059662 33 1 0 0.081358 12.794393 3.887270 34 1 0 1.035053 7.887700 5.321172 35 1 0 -2.084291 8.956762 4.115787 36 1 0 -2.728236 7.215796 8.969680 37 1 0 -1.085677 6.764926 10.490649 38 1 0 0.501087 5.664491 12.004136 39 1 0 3.072557 4.797584 8.685230 40 1 0 1.460685 5.884114 7.161722 41 1 0 1.945499 8.504578 2.369607 42 1 0 0.500688 10.889592 -0.871966 43 1 0 -1.373830 11.707983 0.599931 44 1 0 -0.910530 10.826666 5.195703 45 1 0 0.187951 9.910933 6.236566 46 1 0 -0.383966 6.452756 3.711923 47 1 0 -2.151499 6.493584 3.618071 48 1 0 -1.181166 7.376818 2.433267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829059 0.000000 3 F 8.625004 5.410432 0.000000 4 O 4.656841 4.216297 4.776673 0.000000 5 N 5.378768 3.434940 5.616180 3.003074 0.000000 6 N 6.179215 4.712077 5.779352 3.122543 1.348209 7 N 7.490930 4.551501 5.739483 4.791101 2.185591 8 N 2.551755 5.222771 7.406996 2.813235 4.511621 9 N 9.329699 12.578301 13.263014 9.037326 10.424322 10 C 7.348607 5.181651 5.817910 4.227508 2.074583 11 C 6.310957 3.328005 5.588896 4.112499 1.344604 12 C 3.966616 2.912362 5.886401 2.415820 1.439876 13 C 3.993753 2.859988 4.866710 1.402351 2.492778 14 C 2.842495 3.063289 5.791092 2.435926 3.824628 15 C 3.753265 3.991302 5.470963 2.900246 5.032949 16 C 1.733293 4.198890 7.108842 2.963857 4.295418 17 C 1.713126 6.227985 9.483277 5.008879 5.941119 18 C 2.539030 6.266511 8.776989 4.119175 5.452590 19 C 8.173691 11.466192 12.351985 8.007631 9.417465 20 C 3.976254 7.542337 9.512578 4.796846 6.225623 21 C 4.691148 8.609333 10.869261 6.120271 7.218676 22 C 6.062008 9.829999 11.688117 7.001303 8.158404 23 C 6.750511 10.111399 11.294024 6.798001 8.233734 24 C 6.282117 9.224432 9.995195 5.635820 7.378020 25 C 4.969768 7.914245 9.033660 4.504035 6.329418 26 C 5.198325 2.365994 3.613904 2.345141 2.879575 27 C 6.351734 3.615600 2.342618 2.632900 3.659287 28 C 7.499925 4.069113 1.341349 4.014318 4.607531 29 C 7.729727 3.612056 2.345132 4.923592 4.944962 30 C 6.817917 2.344418 3.600646 4.775942 4.393522 31 C 5.516374 1.357507 4.053282 3.665506 3.359996 32 H 8.261049 6.232188 6.229414 4.908824 3.112520 33 H 6.238661 2.677959 5.791927 4.642689 2.127133 34 H 4.172382 4.758486 5.715111 0.970468 3.405161 35 H 2.838189 2.351686 6.086712 3.346844 4.021721 36 H 2.445660 7.117564 10.556638 6.066772 6.843539 37 H 4.413759 8.606428 11.378490 6.623371 7.436019 38 H 6.758145 10.679552 12.733477 8.021951 9.000530 39 H 7.104837 9.676382 9.854820 5.813123 7.718962 40 H 4.908866 7.316195 8.025765 3.645036 5.825067 41 H 6.506691 4.498666 2.585754 2.238046 3.911988 42 H 8.753591 4.499093 2.583111 5.962552 5.904926 43 H 7.248944 2.555797 4.497688 5.740231 5.050117 44 H 3.702335 2.318733 6.393023 3.345339 2.052952 45 H 3.616360 3.891723 6.706949 2.579130 2.052930 46 H 4.228233 4.803664 5.417900 2.552693 5.201497 47 H 3.541181 4.577941 6.408562 3.896052 5.934569 48 H 4.646258 3.727232 4.683931 3.257780 5.184090 6 7 8 9 10 6 N 0.000000 7 N 2.260892 0.000000 8 N 4.822427 6.672091 0.000000 9 N 9.773424 11.989333 7.608860 0.000000 10 C 1.318526 1.356297 6.124559 10.821545 0.000000 11 C 2.202711 1.316014 5.755367 11.718525 2.080451 12 C 2.434902 3.585358 3.287482 9.919642 3.462243 13 C 3.212625 4.412424 2.960522 9.977627 4.228649 14 C 4.648255 5.820816 2.465670 10.013751 5.718325 15 C 5.700042 6.886226 3.136590 10.290181 6.731168 16 C 4.954244 6.458872 1.300605 8.866873 6.173873 17 C 6.426314 8.089205 2.300859 7.743877 7.684713 18 C 5.701518 7.599845 1.376120 6.844969 7.008461 19 C 8.845077 11.070740 6.467126 1.158867 9.948486 20 C 6.175046 8.263955 2.455389 5.378910 7.470346 21 C 7.143039 9.194667 3.725377 4.819617 8.395195 22 C 7.890843 10.021626 4.864661 3.500806 9.095951 23 C 7.788679 10.009672 5.071725 2.586678 8.964434 24 C 6.908411 9.160206 4.231004 3.503762 8.101079 25 C 6.047975 8.253978 2.852556 4.823023 7.313288 26 C 3.666685 4.168508 4.417997 11.335189 4.292093 27 C 4.046947 4.522002 5.181525 11.559978 4.496367 28 C 5.021862 4.951593 6.523582 12.887436 5.169333 29 C 5.617353 5.085146 7.186253 13.940735 5.637029 30 C 5.345945 4.762602 6.661579 13.763202 5.468619 31 C 4.422218 4.293341 5.338260 12.521781 4.818338 32 H 2.093362 2.143891 6.849365 10.830983 1.077111 33 H 3.225294 2.145101 6.092644 12.481345 3.138543 34 H 3.441189 5.353404 2.001064 8.161756 4.678472 35 H 5.075270 5.883974 3.315425 10.918080 6.020530 36 H 7.312416 8.950433 3.339673 7.700188 8.550479 37 H 7.507282 9.423786 4.067257 5.621164 8.739522 38 H 8.739326 10.821782 5.822280 3.478930 9.910382 39 H 7.118823 9.376380 4.866752 3.484937 8.245059 40 H 5.548983 7.730827 2.497087 5.636261 6.806294 41 H 3.979531 4.870714 4.937485 10.789144 4.540050 42 H 6.530789 5.772596 8.255029 14.950428 6.406836 43 H 6.101660 5.247172 7.413233 14.648392 6.134195 44 H 3.278208 3.907051 3.767493 10.646651 4.105195 45 H 2.596550 4.192450 2.685322 8.939492 3.798379 46 H 5.619708 7.053536 2.930190 9.537888 6.699500 47 H 6.658084 7.845084 3.443716 10.479563 7.723107 48 H 5.901775 6.797167 4.136753 11.234232 6.777466 11 12 13 14 15 11 C 0.000000 12 C 2.507492 0.000000 13 C 3.426941 1.547503 0.000000 14 C 4.698551 2.530397 1.561129 0.000000 15 C 5.861105 3.896547 2.548969 1.529006 0.000000 16 C 5.369033 2.891653 2.505608 1.499202 2.477743 17 C 7.061175 4.642929 4.775895 3.903957 4.685752 18 C 6.700543 4.260868 4.244026 3.657667 4.329552 19 C 10.726447 8.843502 8.896629 8.886680 9.195245 20 C 7.537189 5.240656 5.257458 4.914580 5.441768 21 C 8.495607 6.283386 6.501564 6.128397 6.734158 22 C 9.452813 7.360911 7.564885 7.319992 7.836865 23 C 9.557519 7.552626 7.597668 7.512105 7.872106 24 C 8.716496 6.711575 6.566862 6.564449 6.804934 25 C 7.673549 5.513269 5.313582 5.206450 5.503879 26 C 3.272108 2.526763 1.516911 2.515673 3.005902 27 C 3.979682 3.630198 2.524335 3.557450 3.574427 28 C 4.563798 4.767140 3.792832 4.698193 4.578842 29 C 4.595423 5.104091 4.332911 5.070867 5.084128 30 C 3.987305 4.385669 3.832032 4.403618 4.703268 31 C 3.276386 3.084967 2.547517 3.130451 3.707538 32 H 3.119892 4.447628 5.127865 6.640191 7.571823 33 H 1.077384 2.827669 3.677452 4.707319 5.882590 34 H 4.652851 2.617256 1.920181 2.505692 3.040649 35 H 4.650621 2.758515 2.158494 1.090113 2.155236 36 H 7.931847 5.585966 5.826697 4.937436 5.690536 37 H 8.646704 6.439017 6.792863 6.298266 7.021404 38 H 10.263881 8.222165 8.525283 8.251430 8.816785 39 H 9.039363 7.172836 6.907080 7.035374 7.137385 40 H 7.155895 5.029566 4.594393 4.575024 4.723027 41 H 4.471117 3.882941 2.718491 3.785194 3.665337 42 H 5.418766 6.151034 5.412202 6.114644 6.041178 43 H 4.457494 5.044655 4.676066 5.090824 5.453520 44 H 2.653066 1.086915 2.180419 2.667931 4.137287 45 H 3.279073 1.087603 2.157068 2.840150 4.205570 46 H 6.161892 4.167622 2.765957 2.155793 1.088097 47 H 6.755828 4.689156 3.499580 2.165697 1.088619 48 H 5.811349 4.236013 2.803072 2.164681 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.425410 0.000000 18 C 2.222775 1.367128 0.000000 19 C 7.717340 6.598692 5.686108 0.000000 20 C 3.586004 2.530526 1.466151 4.220047 0.000000 21 C 4.711680 3.019426 2.496237 3.709493 1.398137 22 C 5.962642 4.395019 3.763841 2.447144 2.416661 23 C 6.306149 5.195536 4.258303 1.427813 2.792236 24 C 5.521384 4.933844 3.752536 2.448201 2.416609 25 C 4.140994 3.756436 2.478202 3.711444 1.397559 26 C 3.835266 6.192552 5.728590 10.280595 6.745021 27 C 4.832324 7.195245 6.543432 10.566942 7.381754 28 C 6.074867 8.472252 7.887049 11.912206 8.757767 29 C 6.521071 8.908563 8.512575 12.927074 9.528911 30 C 5.824397 8.126204 7.909459 12.702177 9.051466 31 C 4.494980 6.773402 6.558165 11.442462 7.717278 32 H 7.039823 8.459046 7.685555 10.041064 7.979474 33 H 5.485203 7.208759 7.030508 11.452480 8.019824 34 H 2.503649 4.249300 3.238409 7.107532 3.831384 35 H 2.116673 4.255869 4.324773 9.777414 5.690272 36 H 3.480404 1.076056 2.205487 6.594697 2.930946 37 H 4.819554 2.726491 2.720138 4.572629 2.154179 38 H 6.849999 5.056392 4.635802 2.664717 3.396907 39 H 6.159561 5.870823 4.619178 2.667142 3.396641 40 H 3.755862 4.023295 2.673797 4.583906 2.142620 41 H 4.855595 7.116030 6.287209 9.838418 6.944579 42 H 7.578585 9.968317 9.584856 13.950863 10.597862 43 H 6.467108 8.670226 8.595816 13.570309 9.808509 44 H 3.050648 4.666844 4.602586 9.546736 5.747197 45 H 2.621848 3.920336 3.444845 7.860535 4.307030 46 H 2.745749 4.790411 4.148546 8.479550 5.022502 47 H 2.700176 4.528986 4.396958 9.376826 5.560219 48 H 3.427234 5.715116 5.378401 10.156579 6.479544 21 22 23 24 25 21 C 0.000000 22 C 1.381194 0.000000 23 C 2.404696 1.398172 0.000000 24 C 2.780673 2.419161 1.396987 0.000000 25 C 2.407824 2.781466 2.405197 1.382456 0.000000 26 C 8.010437 9.054308 9.017917 7.917488 6.705579 27 C 8.711332 9.629381 9.397467 8.181065 7.086255 28 C 10.088214 11.011385 10.762530 9.527845 8.452551 29 C 10.816226 11.836501 11.716787 10.542356 9.389634 30 C 10.267543 11.381435 11.422413 10.346402 9.112533 31 C 8.909741 10.042603 10.138068 9.111326 7.850439 32 H 8.859755 9.422979 9.178478 8.326509 7.691861 33 H 8.965821 10.018721 10.224585 9.407379 8.281637 34 H 5.161852 6.039017 5.864705 4.735537 3.559328 35 H 6.795793 8.059337 8.379486 7.516667 6.144859 36 H 2.916151 4.237659 5.263256 5.278200 4.283538 37 H 1.081002 2.127648 3.379902 3.861485 3.391662 38 H 2.141451 1.080256 2.149756 3.396617 3.861688 39 H 3.860971 3.396955 2.148863 1.080315 2.142152 40 H 3.384470 3.861224 3.385783 2.138434 1.079798 41 H 8.297451 9.103382 8.738240 7.465190 6.468029 42 H 11.891425 12.903191 12.758014 11.564116 10.430529 43 H 10.972629 12.136848 12.263518 11.238044 9.974274 44 H 6.687981 7.863541 8.214869 7.471962 6.225763 45 H 5.276127 6.330535 6.569931 5.821129 4.657009 46 H 6.378093 7.351716 7.219054 6.058807 4.838047 47 H 6.761590 7.902705 8.040233 7.066817 5.765409 48 H 7.788487 8.875646 8.857918 7.737289 6.466780 26 27 28 29 30 26 C 0.000000 27 C 1.390842 0.000000 28 C 2.398655 1.382612 0.000000 29 C 2.816027 2.424465 1.382412 0.000000 30 C 2.437074 2.783414 2.377692 1.387731 0.000000 31 C 1.389658 2.373258 2.711950 2.385199 1.380110 32 H 5.183489 5.182820 5.782349 6.348284 6.342693 33 H 3.340241 4.224863 4.646640 4.370502 3.508224 34 H 3.183017 3.590408 4.972397 5.854282 5.615973 35 H 2.705437 3.936473 4.874056 4.942963 4.030480 36 H 7.235958 8.264001 9.534043 9.935009 9.104284 37 H 8.304150 9.142867 10.501382 11.113234 10.441425 38 H 10.027461 10.649609 12.032211 12.824555 12.320931 39 H 8.147586 8.229609 9.529088 10.638424 10.582160 40 H 5.892501 6.152811 7.500162 8.492543 8.312006 41 H 2.140567 1.078112 2.142557 3.396468 3.861432 42 H 3.895370 3.394929 2.139103 1.079619 2.158967 43 H 3.399962 3.862728 3.372343 2.159775 1.079916 44 H 2.887012 4.182731 5.160535 5.220509 4.249730 45 H 3.444928 4.433606 5.670265 6.125475 5.452999 46 H 3.359195 3.616845 4.722810 5.487932 5.324367 47 H 3.998258 4.617606 5.529449 5.916085 5.449251 48 H 2.664537 3.043432 3.801001 4.218037 3.951756 31 32 33 34 35 31 C 0.000000 32 H 5.784920 0.000000 33 H 2.897889 4.150035 0.000000 34 H 4.418031 5.319485 5.200120 0.000000 35 H 2.795797 7.020206 4.412445 3.510863 0.000000 36 H 7.755261 9.303780 8.052667 5.284450 5.196721 37 H 9.066031 9.275560 9.017819 5.699264 6.814708 38 H 10.967946 10.217448 10.811808 7.063270 8.930246 39 H 9.418737 8.366753 9.793704 5.001712 8.048084 40 H 7.106889 7.203032 7.770234 2.753751 5.593366 41 H 3.357589 5.080153 4.917402 3.149792 4.415068 42 H 3.376613 7.039580 5.143388 6.903033 5.941012 43 H 2.128565 7.028471 3.755590 6.533559 4.520532 44 H 2.960269 5.149506 2.562769 3.526834 2.457739 45 H 4.132077 4.662043 3.720873 2.376762 3.251344 46 H 4.351171 7.430386 6.361103 2.581156 3.053565 47 H 4.501220 8.586115 6.690165 3.872755 2.513858 48 H 3.199968 7.619240 5.749627 3.675953 2.478453 36 37 38 39 40 36 H 0.000000 37 H 2.283556 0.000000 38 H 4.694997 2.453451 0.000000 39 H 6.291094 4.941750 4.287089 0.000000 40 H 4.752804 4.282704 4.941462 2.469768 0.000000 41 H 8.189366 8.841140 10.147737 7.409396 5.483269 42 H 10.990028 12.191737 13.895887 11.621836 9.514018 43 H 9.595147 11.060884 13.042047 11.528054 9.220034 44 H 5.530401 6.675692 8.659993 8.024438 5.823806 45 H 4.820562 5.442124 7.169044 6.361073 4.323314 46 H 5.807051 6.822095 8.376484 6.278608 3.953126 47 H 5.430831 6.960024 8.834574 7.472836 5.096743 48 H 6.718932 8.081148 9.867299 7.989597 5.618348 41 42 43 44 45 41 H 0.000000 42 H 4.275929 0.000000 43 H 4.940800 2.519933 0.000000 44 H 4.640670 6.229936 4.702391 0.000000 45 H 4.474392 7.182396 6.118840 1.768791 0.000000 46 H 3.382040 6.440510 6.187224 4.648652 4.319711 47 H 4.731612 6.820514 6.074857 4.775408 4.899777 48 H 3.324444 5.108109 4.707146 4.427838 4.770881 46 47 48 46 H 0.000000 47 H 1.770494 0.000000 48 H 1.767592 1.767883 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393427 0.0703517 0.0656439 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.7057243765 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.6659018227 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65150.chk" B after Tr= 0.000011 0.000006 -0.000008 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1270 227. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2407 1647. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54787844 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 -0.000000410 0.000000565 -0.000000609 2 9 0.000000950 0.000001075 0.000000271 3 9 0.000000989 0.000000769 0.000000470 4 8 0.000000083 0.000000020 0.000000101 5 7 0.000000924 -0.000000079 0.000000769 6 7 0.000000548 -0.000000430 0.000000815 7 7 0.000001327 -0.000000069 0.000001227 8 7 -0.000000552 -0.000000017 -0.000000331 9 7 -0.000002162 -0.000002240 -0.000000579 10 6 0.000000984 -0.000000693 0.000001324 11 6 0.000001011 0.000000021 0.000000983 12 6 0.000000485 0.000000141 0.000000379 13 6 0.000000346 0.000000331 0.000000096 14 6 0.000000098 0.000000608 -0.000000308 15 6 -0.000000025 0.000000840 -0.000000564 16 6 -0.000000015 0.000000270 -0.000000281 17 6 -0.000000660 0.000000007 -0.000000627 18 6 -0.000000615 -0.000000184 -0.000000730 19 6 -0.000001815 -0.000001975 -0.000000476 20 6 -0.000001034 -0.000000669 -0.000000546 21 6 -0.000001220 -0.000000943 -0.000000534 22 6 -0.000001457 -0.000001380 -0.000000593 23 6 -0.000001646 -0.000001464 -0.000000570 24 6 -0.000001352 -0.000001258 -0.000000388 25 6 -0.000001071 -0.000000842 -0.000000486 26 6 0.000000711 0.000000584 0.000000262 27 6 0.000000716 0.000000565 0.000000243 28 6 0.000000989 0.000000834 0.000000444 29 6 0.000001335 0.000001156 0.000000457 30 6 0.000001310 0.000001269 0.000000346 31 6 0.000000972 0.000000992 0.000000321 32 1 0.000001027 -0.000000798 0.000001396 33 1 0.000001270 0.000000432 0.000000905 34 1 -0.000000141 -0.000000134 -0.000000059 35 1 0.000000286 0.000000923 -0.000000282 36 1 -0.000000891 -0.000000034 -0.000000721 37 1 -0.000001225 -0.000000789 -0.000000609 38 1 -0.000001698 -0.000001526 -0.000000643 39 1 -0.000001423 -0.000001379 -0.000000418 40 1 -0.000000913 -0.000000645 -0.000000400 41 1 0.000000444 0.000000310 0.000000227 42 1 0.000001532 0.000001386 0.000000566 43 1 0.000001510 0.000001526 0.000000458 44 1 0.000000583 0.000000384 0.000000334 45 1 0.000000229 -0.000000132 0.000000256 46 1 -0.000000262 0.000000585 -0.000000575 47 1 -0.000000235 0.000001022 -0.000000830 48 1 0.000000166 0.000001065 -0.000000488 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002240 RMS 0.000000861 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000150 RMS 0.000000034 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 60 DE= 2.46D-11 DEPred=-2.89D-12 R=-8.50D+00 Trust test=-8.50D+00 RLast= 4.93D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 -1 0 0 Eigenvalues --- 0.00166 0.00179 0.00301 0.00367 0.00694 Eigenvalues --- 0.00868 0.01128 0.01356 0.01697 0.01760 Eigenvalues --- 0.01834 0.01869 0.01936 0.02111 0.02124 Eigenvalues --- 0.02183 0.02192 0.02220 0.02230 0.02236 Eigenvalues --- 0.02245 0.02257 0.02267 0.02277 0.02283 Eigenvalues --- 0.02301 0.02311 0.02317 0.02334 0.02398 Eigenvalues --- 0.02501 0.02594 0.02656 0.03765 0.04554 Eigenvalues --- 0.04898 0.05012 0.05382 0.05455 0.05606 Eigenvalues --- 0.05706 0.05997 0.06446 0.06736 0.07282 Eigenvalues --- 0.07620 0.08150 0.08314 0.09525 0.12788 Eigenvalues --- 0.15538 0.15704 0.15864 0.15937 0.15988 Eigenvalues --- 0.15999 0.16000 0.16001 0.16006 0.16009 Eigenvalues --- 0.16032 0.16093 0.16266 0.16690 0.17104 Eigenvalues --- 0.19027 0.19625 0.20885 0.22055 0.22243 Eigenvalues --- 0.22717 0.23007 0.23146 0.23737 0.24054 Eigenvalues --- 0.24458 0.24633 0.24884 0.25001 0.25021 Eigenvalues --- 0.25410 0.25791 0.26008 0.26168 0.27278 Eigenvalues --- 0.29624 0.29801 0.30555 0.30973 0.32510 Eigenvalues --- 0.33737 0.34644 0.34733 0.34986 0.35051 Eigenvalues --- 0.35132 0.35269 0.35492 0.35857 0.35950 Eigenvalues --- 0.35991 0.36025 0.36034 0.36044 0.36194 Eigenvalues --- 0.36474 0.36521 0.36729 0.37286 0.38178 Eigenvalues --- 0.39239 0.41259 0.41468 0.42730 0.42920 Eigenvalues --- 0.43449 0.44219 0.46123 0.46388 0.47132 Eigenvalues --- 0.47237 0.47504 0.47935 0.48183 0.48476 Eigenvalues --- 0.48854 0.50158 0.50675 0.52662 0.52993 Eigenvalues --- 0.53069 0.54093 0.54733 0.56231 0.60660 Eigenvalues --- 0.64977 0.68710 1.28989 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-2.14560651D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.66028122D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004823 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27545 0.00000 0.00000 0.00000 0.00000 3.27545 R2 3.23734 0.00000 0.00000 -0.00000 -0.00000 3.23734 R3 2.56532 0.00000 0.00000 0.00000 0.00000 2.56532 R4 2.53478 -0.00000 0.00000 -0.00000 -0.00000 2.53478 R5 2.65006 -0.00000 0.00000 -0.00000 -0.00000 2.65006 R6 1.83392 -0.00000 0.00000 -0.00000 -0.00000 1.83392 R7 2.54775 -0.00000 0.00000 -0.00000 -0.00000 2.54774 R8 2.54093 -0.00000 0.00000 -0.00000 -0.00000 2.54093 R9 2.72097 -0.00000 0.00000 0.00000 0.00000 2.72097 R10 2.49165 -0.00000 0.00000 -0.00000 -0.00000 2.49165 R11 2.56303 0.00000 0.00000 0.00000 0.00000 2.56303 R12 2.48691 0.00000 0.00000 0.00000 0.00000 2.48691 R13 2.45779 -0.00000 0.00000 -0.00000 -0.00000 2.45779 R14 2.60049 -0.00000 0.00000 0.00000 0.00000 2.60049 R15 2.18994 -0.00000 0.00000 -0.00000 -0.00000 2.18994 R16 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R17 2.03596 0.00000 0.00000 0.00000 0.00000 2.03596 R18 2.92436 -0.00000 0.00000 0.00000 0.00000 2.92436 R19 2.05397 0.00000 0.00000 0.00000 0.00000 2.05397 R20 2.05527 -0.00000 0.00000 -0.00000 -0.00000 2.05527 R21 2.95011 -0.00000 0.00000 -0.00000 -0.00000 2.95011 R22 2.86655 -0.00000 0.00000 0.00000 0.00000 2.86655 R23 2.88940 -0.00000 0.00000 0.00000 0.00000 2.88940 R24 2.83308 0.00000 0.00000 0.00000 0.00000 2.83308 R25 2.06002 0.00000 0.00000 0.00000 0.00000 2.06002 R26 2.05621 -0.00000 0.00000 -0.00000 -0.00000 2.05621 R27 2.05719 0.00000 0.00000 0.00000 0.00000 2.05719 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58350 0.00000 0.00000 0.00000 0.00000 2.58350 R30 2.03345 0.00000 0.00000 -0.00000 -0.00000 2.03345 R31 2.77062 0.00000 0.00000 0.00000 0.00000 2.77062 R32 2.69818 0.00000 0.00000 -0.00000 -0.00000 2.69818 R33 2.64210 0.00000 0.00000 0.00000 0.00000 2.64210 R34 2.64100 -0.00000 0.00000 -0.00000 -0.00000 2.64100 R35 2.61008 -0.00000 0.00000 -0.00000 -0.00000 2.61008 R36 2.04280 0.00000 0.00000 -0.00000 -0.00000 2.04280 R37 2.64216 -0.00000 0.00000 -0.00000 -0.00000 2.64216 R38 2.04139 -0.00000 0.00000 -0.00000 -0.00000 2.04139 R39 2.63992 -0.00000 0.00000 -0.00000 -0.00000 2.63992 R40 2.61246 -0.00000 0.00000 0.00000 0.00000 2.61246 R41 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R42 2.04052 -0.00000 0.00000 -0.00000 -0.00000 2.04052 R43 2.62831 -0.00000 0.00000 0.00000 0.00000 2.62831 R44 2.62607 0.00000 0.00000 -0.00000 -0.00000 2.62607 R45 2.61276 -0.00000 0.00000 -0.00000 -0.00000 2.61276 R46 2.03734 -0.00000 0.00000 -0.00000 -0.00000 2.03734 R47 2.61238 -0.00000 0.00000 0.00000 0.00000 2.61238 R48 2.62243 0.00000 0.00000 -0.00000 -0.00000 2.62243 R49 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60803 0.00000 0.00000 0.00000 0.00000 2.60803 R51 2.04074 0.00000 0.00000 0.00000 0.00000 2.04075 A1 1.56128 -0.00000 0.00000 -0.00000 -0.00000 1.56128 A2 1.86094 -0.00000 0.00000 -0.00000 -0.00000 1.86094 A3 1.91584 0.00000 0.00000 0.00000 0.00000 1.91584 A4 2.12337 -0.00000 0.00000 -0.00000 -0.00000 2.12337 A5 2.24138 -0.00000 0.00000 0.00000 0.00000 2.24138 A6 1.78269 0.00000 0.00000 0.00000 0.00000 1.78269 A7 1.78443 -0.00000 0.00000 0.00000 0.00000 1.78443 A8 1.95915 -0.00000 0.00000 0.00000 0.00000 1.95915 A9 2.01394 -0.00000 0.00000 -0.00000 -0.00000 2.01394 A10 2.12032 0.00000 0.00000 0.00000 0.00000 2.12032 A11 2.14890 -0.00000 0.00000 -0.00000 -0.00000 2.14890 A12 1.92785 -0.00000 0.00000 -0.00000 -0.00000 1.92785 A13 2.13772 0.00000 0.00000 -0.00000 -0.00000 2.13772 A14 2.21756 0.00000 0.00000 0.00000 0.00000 2.21756 A15 1.97336 -0.00000 0.00000 -0.00000 -0.00000 1.97336 A16 1.88252 0.00000 0.00000 0.00000 0.00000 1.88252 A17 1.88178 0.00000 0.00000 -0.00000 -0.00000 1.88178 A18 1.92858 0.00000 0.00000 0.00000 0.00000 1.92858 A19 1.89594 0.00000 0.00000 0.00000 0.00000 1.89594 A20 1.90001 -0.00000 0.00000 0.00000 0.00000 1.90001 A21 1.91750 -0.00000 0.00000 0.00000 0.00000 1.91750 A22 1.92777 -0.00000 0.00000 0.00000 0.00000 1.92777 A23 1.86460 0.00000 0.00000 -0.00000 -0.00000 1.86460 A24 1.90196 0.00000 0.00000 0.00000 0.00000 1.90197 A25 1.93874 -0.00000 0.00000 -0.00000 -0.00000 1.93874 A26 1.91326 -0.00000 0.00000 -0.00000 -0.00000 1.91326 A27 1.93988 -0.00000 0.00000 -0.00000 -0.00000 1.93988 A28 1.91813 0.00000 0.00000 0.00000 0.00000 1.91813 A29 1.87935 0.00000 0.00000 -0.00000 -0.00000 1.87935 A30 1.91655 -0.00000 0.00000 -0.00000 -0.00000 1.91655 A31 1.91307 0.00000 0.00000 -0.00000 -0.00000 1.91307 A32 1.89601 0.00000 0.00000 -0.00000 -0.00000 1.89601 A33 1.91589 -0.00000 0.00000 -0.00000 -0.00000 1.91589 A34 1.92905 -0.00000 0.00000 0.00000 0.00000 1.92905 A35 1.92775 -0.00000 0.00000 -0.00000 -0.00000 1.92775 A36 1.89987 0.00000 0.00000 0.00000 0.00000 1.89987 A37 1.89542 0.00000 0.00000 0.00000 0.00000 1.89543 A38 1.89522 0.00000 0.00000 -0.00000 -0.00000 1.89522 A39 1.98525 0.00000 0.00000 -0.00000 -0.00000 1.98525 A40 2.14614 -0.00000 0.00000 -0.00000 -0.00000 2.14614 A41 2.15178 -0.00000 0.00000 0.00000 0.00000 2.15178 A42 1.92914 -0.00000 0.00000 0.00000 0.00000 1.92914 A43 2.10859 -0.00000 0.00000 -0.00000 -0.00000 2.10859 A44 2.24521 0.00000 0.00000 0.00000 0.00000 2.24521 A45 1.98991 0.00000 0.00000 -0.00000 -0.00000 1.98990 A46 2.08527 0.00000 0.00000 -0.00000 -0.00000 2.08527 A47 2.20796 -0.00000 0.00000 0.00000 0.00000 2.20796 A48 2.11620 0.00000 0.00000 0.00000 0.00000 2.11620 A49 2.09149 -0.00000 0.00000 0.00000 0.00000 2.09149 A50 2.07549 -0.00000 0.00000 -0.00000 -0.00000 2.07549 A51 2.10840 -0.00000 0.00000 0.00000 0.00000 2.10841 A52 2.09659 -0.00000 0.00000 0.00000 0.00000 2.09659 A53 2.07806 0.00000 0.00000 -0.00000 -0.00000 2.07805 A54 2.09106 0.00000 0.00000 0.00000 0.00000 2.09106 A55 2.10181 -0.00000 0.00000 -0.00000 -0.00000 2.10181 A56 2.09028 -0.00000 0.00000 -0.00000 -0.00000 2.09028 A57 2.09400 -0.00000 0.00000 -0.00000 -0.00000 2.09400 A58 2.09695 -0.00000 0.00000 0.00000 0.00000 2.09695 A59 2.09223 0.00000 0.00000 -0.00000 -0.00000 2.09222 A60 2.09169 0.00000 0.00000 0.00000 0.00000 2.09169 A61 2.09049 -0.00000 0.00000 0.00000 0.00000 2.09049 A62 2.10100 -0.00000 0.00000 -0.00000 -0.00000 2.10100 A63 2.10747 -0.00000 0.00000 0.00000 0.00000 2.10747 A64 2.08015 -0.00000 0.00000 0.00000 0.00000 2.08015 A65 2.09555 0.00000 0.00000 -0.00000 -0.00000 2.09555 A66 2.10181 -0.00000 0.00000 -0.00000 -0.00000 2.10180 A67 2.13590 0.00000 0.00000 0.00000 0.00000 2.13590 A68 2.04547 -0.00000 0.00000 -0.00000 -0.00000 2.04547 A69 2.08975 0.00000 0.00000 0.00000 0.00000 2.08975 A70 2.08893 -0.00000 0.00000 0.00000 0.00000 2.08893 A71 2.10449 -0.00000 0.00000 -0.00000 -0.00000 2.10449 A72 2.07042 -0.00000 0.00000 0.00000 0.00000 2.07042 A73 2.07429 -0.00000 0.00000 0.00000 0.00000 2.07429 A74 2.13847 0.00000 0.00000 -0.00000 -0.00000 2.13847 A75 2.06400 0.00000 0.00000 0.00000 0.00000 2.06400 A76 2.09697 0.00000 0.00000 0.00000 0.00000 2.09697 A77 2.12219 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-0.00000 -0.00848 D11 -3.13962 -0.00000 0.00000 -0.00000 -0.00000 -3.13962 D12 -3.07259 0.00000 0.00000 -0.00000 -0.00000 -3.07259 D13 0.07945 0.00000 0.00000 -0.00000 -0.00000 0.07945 D14 -1.38410 0.00000 0.00000 -0.00000 -0.00000 -1.38410 D15 2.76128 0.00000 0.00000 -0.00000 -0.00000 2.76128 D16 0.71209 -0.00000 0.00000 -0.00000 -0.00000 0.71209 D17 1.67181 0.00000 0.00000 -0.00000 -0.00000 1.67181 D18 -0.46600 -0.00000 0.00000 -0.00000 -0.00000 -0.46600 D19 -2.51518 -0.00000 0.00000 -0.00000 -0.00000 -2.51518 D20 -0.00246 -0.00000 0.00000 -0.00000 -0.00000 -0.00246 D21 3.13092 0.00000 0.00000 0.00000 0.00000 3.13093 D22 -0.00238 0.00000 0.00000 0.00000 0.00000 -0.00238 D23 -3.13562 -0.00000 0.00000 -0.00000 -0.00000 -3.13562 D24 0.00638 -0.00000 0.00000 -0.00000 -0.00000 0.00638 D25 3.13693 0.00000 0.00000 -0.00000 -0.00000 3.13693 D26 -0.00567 0.00000 0.00000 0.00000 0.00000 -0.00567 D27 -3.14061 0.00000 0.00000 0.00001 0.00001 -3.14060 D28 0.01041 0.00000 0.00000 -0.00000 -0.00000 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3.13400 D102 -0.01415 -0.00000 0.00000 -0.00000 -0.00000 -0.01415 D103 -0.00351 -0.00000 0.00000 0.00000 0.00000 -0.00351 D104 3.13152 0.00000 0.00000 0.00000 0.00000 3.13152 D105 0.03077 0.00000 0.00000 0.00000 0.00000 0.03077 D106 -3.13430 0.00000 0.00000 0.00000 0.00000 -3.13430 D107 -3.11498 0.00000 0.00000 -0.00000 -0.00000 -3.11498 D108 0.00313 0.00000 0.00000 0.00000 0.00000 0.00313 D109 -3.14026 0.00000 0.00000 0.00000 0.00000 -3.14026 D110 -0.00066 0.00000 0.00000 -0.00000 -0.00000 -0.00066 D111 0.00795 -0.00000 0.00000 -0.00000 -0.00000 0.00795 D112 -3.13564 -0.00000 0.00000 -0.00000 -0.00000 -3.13564 D113 -3.13826 -0.00000 0.00000 0.00000 0.00000 -3.13826 D114 -0.00363 -0.00000 0.00000 -0.00000 -0.00000 -0.00363 D115 0.00534 0.00000 0.00000 0.00000 0.00000 0.00534 D116 3.13996 0.00000 0.00000 0.00000 0.00000 3.13996 D117 -0.00564 -0.00000 0.00000 -0.00000 -0.00000 -0.00564 D118 3.13151 -0.00000 0.00000 0.00000 0.00000 3.13151 D119 -3.14016 -0.00000 0.00000 -0.00000 -0.00000 -3.14016 D120 -0.00302 -0.00000 0.00000 0.00000 0.00000 -0.00302 D121 3.11986 0.00000 0.00000 0.00000 0.00000 3.11986 D122 0.00151 0.00000 0.00000 0.00000 0.00000 0.00151 D123 -0.01739 0.00000 0.00000 0.00000 0.00000 -0.01739 D124 -3.13574 -0.00000 0.00000 -0.00000 -0.00000 -3.13574 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000303 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-1.712399D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901157 8.086273 6.690732 2 9 0 -1.728365 11.014389 3.034132 3 9 0 2.309223 9.219932 -0.088460 4 8 0 1.183020 8.321555 4.465788 5 7 0 1.082113 11.276528 4.991510 6 7 0 2.353310 11.065654 5.388068 7 7 0 2.189130 12.999827 4.228908 8 7 0 -0.473192 7.322544 6.508632 9 7 0 3.562768 4.013015 12.045130 10 6 0 2.973061 12.125774 4.907896 11 6 0 1.006481 12.426891 4.299480 12 6 0 0.044192 10.308588 5.234526 13 6 0 0.064048 9.132851 4.228537 14 6 0 -1.251573 8.307423 4.386446 15 6 0 -1.243548 7.077587 3.477986 16 6 0 -1.419511 7.883124 5.814512 17 6 0 -2.169796 7.365886 8.062211 18 6 0 -0.873573 7.026028 7.791395 19 6 0 2.812868 4.525989 11.325769 20 6 0 0.072004 6.389153 8.713281 21 6 0 -0.186748 6.321720 10.085611 22 6 0 0.705708 5.710459 10.944435 23 6 0 1.886744 5.156834 10.440909 24 6 0 2.159080 5.225051 9.072424 25 6 0 1.257297 5.835972 8.221101 26 6 0 0.181198 9.636754 2.802572 27 6 0 1.215624 9.197567 1.983109 28 6 0 1.303576 9.659252 0.682829 29 6 0 0.394437 10.553034 0.148336 30 6 0 -0.638784 11.002666 0.958325 31 6 0 -0.723225 10.538859 2.255421 32 1 0 4.028636 12.277097 5.059658 33 1 0 0.081398 12.794391 3.887265 34 1 0 1.035045 7.887697 5.321171 35 1 0 -2.084297 8.956782 4.115800 36 1 0 -2.728255 7.215760 8.969670 37 1 0 -1.085757 6.764784 10.490634 38 1 0 0.501020 5.664371 12.004120 39 1 0 3.072637 4.797744 8.685254 40 1 0 1.460755 5.884254 7.161745 41 1 0 1.945479 8.504557 2.369598 42 1 0 0.500677 10.889583 -0.871970 43 1 0 -1.373826 11.707995 0.599935 44 1 0 -0.910512 10.826679 5.195704 45 1 0 0.187960 9.910933 6.236565 46 1 0 -0.383993 6.452766 3.711910 47 1 0 -2.151528 6.493603 3.618081 48 1 0 -1.181206 7.376838 2.433268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829082 0.000000 3 F 8.625004 5.410432 0.000000 4 O 4.656848 4.216297 4.776672 0.000000 5 N 5.378803 3.434944 5.616181 3.003071 0.000000 6 N 6.179245 4.712082 5.779359 3.122541 1.348208 7 N 7.490969 4.551508 5.739486 4.791096 2.185591 8 N 2.551755 5.222771 7.406993 2.813232 4.511610 9 N 9.329701 12.578292 13.263007 9.037319 10.424290 10 C 7.348640 5.181658 5.817919 4.227504 2.074583 11 C 6.310998 3.328010 5.588895 4.112495 1.344604 12 C 3.966649 2.912362 5.886402 2.415820 1.439876 13 C 3.993766 2.859989 4.866710 1.402351 2.492777 14 C 2.842494 3.063291 5.791090 2.435926 3.824628 15 C 3.753246 3.991299 5.470956 2.900248 5.032948 16 C 1.733293 4.198896 7.108840 2.963857 4.295422 17 C 1.713126 6.228002 9.483277 5.008885 5.941147 18 C 2.539031 6.266518 8.776988 4.119178 5.452597 19 C 8.173694 11.466184 12.351979 8.007625 9.417437 20 C 3.976255 7.542339 9.512577 4.796846 6.225620 21 C 4.691147 8.609361 10.869279 6.120295 7.218725 22 C 6.062009 9.830020 11.688132 7.001322 8.158438 23 C 6.750513 10.111395 11.294019 6.797996 8.233713 24 C 6.282121 9.224405 9.995169 5.635789 7.377946 25 C 4.969771 7.914218 9.033634 4.504000 6.329345 26 C 5.198335 2.365994 3.613904 2.345140 2.879576 27 C 6.351738 3.615600 2.342618 2.632899 3.659288 28 C 7.499929 4.069114 1.341349 4.014317 4.607533 29 C 7.729734 3.612056 2.345132 4.923591 4.944965 30 C 6.817930 2.344418 3.600646 4.775942 4.393526 31 C 5.516389 1.357507 4.053282 3.665505 3.359998 32 H 8.261080 6.232195 6.229427 4.908821 3.112520 33 H 6.238704 2.677962 5.791922 4.642685 2.127133 34 H 4.172387 4.758486 5.715110 0.970468 3.405153 35 H 2.838189 2.351689 6.086713 3.346844 4.021722 36 H 2.445658 7.117582 10.556638 6.066779 6.843574 37 H 4.413759 8.606481 11.378527 6.623417 7.436119 38 H 6.758144 10.679586 12.733503 8.021982 9.000593 39 H 7.104841 9.676337 9.854776 5.813071 7.718845 40 H 4.908872 7.316145 8.025716 3.644963 5.824939 41 H 6.506692 4.498666 2.585753 2.238045 3.911988 42 H 8.753598 4.499093 2.583111 5.962551 5.904930 43 H 7.248959 2.555797 4.497688 5.740231 5.050122 44 H 3.702378 2.318731 6.393022 3.345340 2.052953 45 H 3.616393 3.891722 6.706951 2.579132 2.052930 46 H 4.228219 4.803658 5.417882 2.552692 5.201493 47 H 3.541147 4.577944 6.408558 3.896052 5.934569 48 H 4.646238 3.727224 4.683931 3.257789 5.184091 6 7 8 9 10 6 N 0.000000 7 N 2.260892 0.000000 8 N 4.822412 6.672080 0.000000 9 N 9.773381 11.989287 7.608861 0.000000 10 C 1.318526 1.356297 6.124544 10.821493 0.000000 11 C 2.202711 1.316014 5.755358 11.718490 2.080451 12 C 2.434902 3.585358 3.287475 9.919624 3.462243 13 C 3.212625 4.412424 2.960518 9.977619 4.228650 14 C 4.648254 5.820817 2.465671 10.013753 5.718326 15 C 5.700042 6.886225 3.136601 10.290200 6.731169 16 C 4.954244 6.458877 1.300604 8.866873 6.173874 17 C 6.426337 8.089236 2.300858 7.743880 7.684739 18 C 5.701520 7.599851 1.376120 6.844971 7.008464 19 C 8.845038 11.070701 6.467126 1.158867 9.948441 20 C 6.175036 8.263949 2.455389 5.378911 7.470336 21 C 7.143089 9.194720 3.725383 4.819616 8.395247 22 C 7.890876 10.021663 4.864665 3.500805 9.095986 23 C 7.788648 10.009642 5.071725 2.586678 8.964398 24 C 6.908317 9.160114 4.231000 3.503763 8.100977 25 C 6.047884 8.253893 2.852550 4.823024 7.313193 26 C 3.666689 4.168511 4.417994 11.335181 4.292098 27 C 4.046953 4.522003 5.181522 11.559971 4.496373 28 C 5.021870 4.951598 6.523579 12.887428 5.169343 29 C 5.617362 5.085154 7.186251 13.940727 5.637041 30 C 5.345953 4.762611 6.661578 13.763193 5.468630 31 C 4.422223 4.293347 5.338258 12.521772 4.818346 32 H 2.093362 2.143891 6.849349 10.830923 1.077111 33 H 3.225294 2.145101 6.092638 12.481316 3.138543 34 H 3.441178 5.353394 2.001060 8.161750 4.678461 35 H 5.075270 5.883977 3.315424 10.918079 6.020532 36 H 7.312446 8.950471 3.339673 7.700195 8.550512 37 H 7.507386 9.423899 4.067268 5.621163 8.739633 38 H 8.739393 10.821856 5.822286 3.478930 9.910455 39 H 7.118677 9.376234 4.866745 3.484938 8.244900 40 H 5.548828 7.730682 2.497076 5.636261 6.806135 41 H 3.979535 4.870714 4.937482 10.789137 4.540054 42 H 6.530798 5.772605 8.255027 14.950420 6.406849 43 H 6.101668 5.247183 7.413232 14.648383 6.134207 44 H 3.278208 3.907051 3.767491 10.646637 4.105195 45 H 2.596549 4.192450 2.685313 8.939473 3.798377 46 H 5.619704 7.053529 2.930208 9.537917 6.699494 47 H 6.658082 7.845086 3.443724 10.479582 7.723107 48 H 5.901780 6.797168 4.136765 11.234255 6.777471 11 12 13 14 15 11 C 0.000000 12 C 2.507493 0.000000 13 C 3.426940 1.547503 0.000000 14 C 4.698552 2.530397 1.561129 0.000000 15 C 5.861104 3.896547 2.548969 1.529006 0.000000 16 C 5.369039 2.891659 2.505610 1.499202 2.477743 17 C 7.061207 4.642956 4.775905 3.903956 4.685741 18 C 6.700552 4.260877 4.244030 3.657668 4.329554 19 C 10.726417 8.843486 8.896622 8.886682 9.195263 20 C 7.537186 5.240657 5.257458 4.914582 5.441777 21 C 8.495659 6.283428 6.501589 6.128405 6.734157 22 C 9.452849 7.360941 7.564904 7.319999 7.836868 23 C 9.557496 7.552614 7.597663 7.512107 7.872122 24 C 8.716420 6.711524 6.566833 6.564446 6.804961 25 C 7.673477 5.513216 5.313551 5.206446 5.503906 26 C 3.272108 2.526763 1.516911 2.515673 3.005898 27 C 3.979680 3.630198 2.524335 3.557449 3.574422 28 C 4.563798 4.767141 3.792832 4.698191 4.578835 29 C 4.595426 5.104092 4.332911 5.070867 5.084121 30 C 3.987309 4.385670 3.832032 4.403619 4.703262 31 C 3.276390 3.084967 2.547518 3.130451 3.707533 32 H 3.119893 4.447628 5.127866 6.640191 7.571824 33 H 1.077384 2.827669 3.677451 4.707321 5.882587 34 H 4.652843 2.617252 1.920180 2.505693 3.040657 35 H 4.650624 2.758513 2.158494 1.090114 2.155236 36 H 7.931886 5.585996 5.826708 4.937435 5.690522 37 H 8.646809 6.439099 6.792911 6.298281 7.021394 38 H 10.263949 8.222217 8.525314 8.251440 8.816783 39 H 9.039242 7.172754 6.907031 7.035367 7.137421 40 H 7.155769 5.029469 4.594331 4.575014 4.723069 41 H 4.471115 3.882941 2.718491 3.785192 3.665332 42 H 5.418769 6.151035 5.412202 6.114643 6.041171 43 H 4.457500 5.044655 4.676067 5.090825 5.453514 44 H 2.653066 1.086915 2.180420 2.667934 4.137289 45 H 3.279073 1.087603 2.157068 2.840149 4.205571 46 H 6.161886 4.167622 2.765954 2.155793 1.088097 47 H 6.755829 4.689157 3.499580 2.165697 1.088619 48 H 5.811348 4.236014 2.803075 2.164681 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.425409 0.000000 18 C 2.222775 1.367128 0.000000 19 C 7.717340 6.598695 5.686109 0.000000 20 C 3.586005 2.530527 1.466151 4.220048 0.000000 21 C 4.711685 3.019422 2.496238 3.709493 1.398137 22 C 5.962645 4.395017 3.763842 2.447143 2.416661 23 C 6.306150 5.195539 4.258304 1.427813 2.792237 24 C 5.521381 4.933849 3.752537 2.448201 2.416610 25 C 4.140991 3.756441 2.478203 3.711444 1.397559 26 C 3.835267 6.192561 5.728594 10.280588 6.745022 27 C 4.832323 7.195248 6.543433 10.566935 7.381753 28 C 6.074866 8.472255 7.887049 11.912200 8.757767 29 C 6.521072 8.908569 8.512577 12.927068 9.528911 30 C 5.824399 8.126214 7.909464 12.702170 9.051468 31 C 4.494983 6.773413 6.558170 11.442455 7.717280 32 H 7.039823 8.459070 7.685555 10.041011 7.979460 33 H 5.485212 7.208793 7.030520 11.452455 8.019825 34 H 2.503648 4.249305 3.238411 7.107527 3.831383 35 H 2.116673 4.255868 4.324773 9.777413 5.690271 36 H 3.480403 1.076056 2.205488 6.594704 2.930949 37 H 4.819563 2.726482 2.720140 4.572628 2.154180 38 H 6.850004 5.056388 4.635803 2.664717 3.396908 39 H 6.159556 5.870830 4.619178 2.667142 3.396641 40 H 3.755856 4.023304 2.673798 4.583905 2.142620 41 H 4.855592 7.116031 6.287208 9.838412 6.944578 42 H 7.578586 9.968322 9.584858 13.950856 10.597862 43 H 6.467112 8.670238 8.595822 13.570302 9.808511 44 H 3.050659 4.666877 4.602599 9.546724 5.747201 45 H 2.621851 3.920365 3.444855 7.860519 4.307030 46 H 2.745752 4.790406 4.148555 8.479577 5.022518 47 H 2.700171 4.528962 4.396953 9.376843 5.560222 48 H 3.427233 5.715105 5.378404 10.156601 6.479554 21 22 23 24 25 21 C 0.000000 22 C 1.381194 0.000000 23 C 2.404696 1.398172 0.000000 24 C 2.780672 2.419160 1.396986 0.000000 25 C 2.407823 2.781465 2.405197 1.382456 0.000000 26 C 8.010461 9.054327 9.017913 7.917460 6.705550 27 C 8.711354 9.629398 9.397462 8.181038 7.086227 28 C 10.088235 11.011401 10.762526 9.527818 8.452524 29 C 10.816248 11.836518 11.716783 10.542329 9.389608 30 C 10.267567 11.381454 11.422409 10.346375 9.112506 31 C 8.909767 10.042622 10.138064 9.111299 7.850412 32 H 8.859807 9.423013 9.178436 8.326396 7.691757 33 H 8.965872 10.018757 10.224568 9.407313 8.281574 34 H 5.161875 6.039034 5.864701 4.735508 3.559294 35 H 6.795799 8.059342 8.379485 7.516660 6.144852 36 H 2.916143 4.237656 5.263263 5.278212 4.283550 37 H 1.081002 2.127647 3.379901 3.861484 3.391662 38 H 2.141451 1.080256 2.149756 3.396616 3.861687 39 H 3.860971 3.396955 2.148863 1.080315 2.142152 40 H 3.384470 3.861223 3.385782 2.138434 1.079797 41 H 8.297471 9.103397 8.738235 7.465163 6.468001 42 H 11.891446 12.903208 12.758010 11.564090 10.430504 43 H 10.972654 12.136868 12.263514 11.238017 9.974248 44 H 6.688025 7.863573 8.214861 7.471919 6.225719 45 H 5.276174 6.330567 6.569918 5.821074 4.656949 46 H 6.378098 7.351726 7.219079 6.058845 4.838086 47 H 6.761571 7.902694 8.040247 7.066853 5.765446 48 H 7.788490 8.875654 8.857937 7.737318 6.466806 26 27 28 29 30 26 C 0.000000 27 C 1.390843 0.000000 28 C 2.398656 1.382612 0.000000 29 C 2.816027 2.424465 1.382412 0.000000 30 C 2.437075 2.783414 2.377692 1.387730 0.000000 31 C 1.389658 2.373258 2.711950 2.385199 1.380110 32 H 5.183496 5.182828 5.782361 6.348298 6.342706 33 H 3.340237 4.224858 4.646635 4.370499 3.508223 34 H 3.183016 3.590407 4.972396 5.854282 5.615973 35 H 2.705439 3.936474 4.874058 4.942966 4.030483 36 H 7.235967 8.264005 9.534046 9.935015 9.104295 37 H 8.304196 9.142908 10.501423 11.113277 10.441472 38 H 10.027492 10.649638 12.032240 12.824586 12.320963 39 H 8.147539 8.229562 9.529042 10.638378 10.582114 40 H 5.892446 6.152756 7.500111 8.492494 8.311957 41 H 2.140567 1.078112 2.142557 3.396468 3.861432 42 H 3.895370 3.394929 2.139103 1.079619 2.158967 43 H 3.399962 3.862727 3.372343 2.159775 1.079916 44 H 2.887010 4.182730 5.160534 5.220507 4.249728 45 H 3.444928 4.433608 5.670267 6.125476 5.453000 46 H 3.359184 3.616830 4.722793 5.487915 5.324353 47 H 3.998257 4.617603 5.529446 5.916083 5.449251 48 H 2.664536 3.043434 3.800999 4.218031 3.951747 31 32 33 34 35 31 C 0.000000 32 H 5.784929 0.000000 33 H 2.897888 4.150035 0.000000 34 H 4.418031 5.319474 5.200113 0.000000 35 H 2.795799 7.020207 4.412449 3.510863 0.000000 36 H 7.755274 9.303811 8.052708 5.284456 5.196719 37 H 9.066080 9.275673 9.017921 5.699306 6.814723 38 H 10.967978 10.217523 10.811873 7.063298 8.930253 39 H 9.418690 8.366576 9.793598 5.001665 8.048073 40 H 7.106837 7.202862 7.770125 2.753676 5.593354 41 H 3.357589 5.080159 4.917396 3.149792 4.415068 42 H 3.376613 7.039596 5.143385 6.903032 5.941015 43 H 2.128566 7.028485 3.755592 6.533559 4.520536 44 H 2.960267 5.149505 2.562770 3.526832 2.457738 45 H 4.132077 4.662042 3.720873 2.376759 3.251339 46 H 4.351160 7.430381 6.361096 2.581166 3.053565 47 H 4.501220 8.586115 6.690167 3.872758 2.513860 48 H 3.199961 7.619247 5.749622 3.675966 2.478450 36 37 38 39 40 36 H 0.000000 37 H 2.283531 0.000000 38 H 4.694988 2.453449 0.000000 39 H 6.291109 4.941749 4.287088 0.000000 40 H 4.752821 4.282705 4.941461 2.469766 0.000000 41 H 8.189367 8.841178 10.147765 7.409349 5.483213 42 H 10.990034 12.191780 13.895918 11.621790 9.513971 43 H 9.595160 11.060933 13.042080 11.528008 9.219987 44 H 5.530438 6.675776 8.660045 8.024368 5.823726 45 H 4.820595 5.442216 7.169099 6.360986 4.323206 46 H 5.807044 6.822090 8.376488 6.278658 3.953184 47 H 5.430804 6.959985 8.834551 7.472890 5.096808 48 H 6.718918 8.081143 9.867301 7.989633 5.618386 41 42 43 44 45 41 H 0.000000 42 H 4.275928 0.000000 43 H 4.940800 2.519933 0.000000 44 H 4.640669 6.229934 4.702389 0.000000 45 H 4.474394 7.182397 6.118840 1.768791 0.000000 46 H 3.382025 6.440493 6.187211 4.648653 4.319715 47 H 4.731608 6.820511 6.074858 4.775412 4.899777 48 H 3.324450 5.108102 4.707136 4.427836 4.770883 46 47 48 46 H 0.000000 47 H 1.770494 0.000000 48 H 1.767593 1.767883 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393421 0.0703520 0.0656438 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.7054873980 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.6656648521 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65150.chk" B after Tr= -0.000026 -0.000016 0.000021 Rot= 1.000000 0.000001 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2384 613. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 3217 2677. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54787844 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 -0.000000240 0.000000559 -0.000000579 2 9 0.000001021 0.000001035 0.000000246 3 9 0.000001050 0.000000747 0.000000415 4 8 0.000000152 -0.000000052 0.000000154 5 7 0.000000596 0.000000037 0.000000637 6 7 0.000000744 -0.000000445 0.000001084 7 7 0.000001174 -0.000000132 0.000001381 8 7 -0.000000511 -0.000000018 -0.000000347 9 7 -0.000002090 -0.000002331 -0.000000497 10 6 0.000001014 -0.000000594 0.000000997 11 6 0.000001158 -0.000000004 0.000000992 12 6 0.000000461 -0.000000004 0.000000313 13 6 0.000000277 0.000000514 0.000000099 14 6 0.000000196 0.000000670 -0.000000288 15 6 -0.000000087 0.000000837 -0.000000516 16 6 -0.000000319 0.000000306 -0.000000505 17 6 -0.000000605 -0.000000003 -0.000000631 18 6 -0.000000728 -0.000000273 -0.000000406 19 6 -0.000001820 -0.000001919 -0.000000513 20 6 -0.000001027 -0.000000639 -0.000000520 21 6 -0.000001235 -0.000000889 -0.000000682 22 6 -0.000001605 -0.000001251 -0.000000582 23 6 -0.000001590 -0.000001518 -0.000000506 24 6 -0.000001447 -0.000001233 -0.000000644 25 6 -0.000001096 -0.000000877 -0.000000402 26 6 0.000000699 0.000000645 0.000000156 27 6 0.000000678 0.000000533 0.000000354 28 6 0.000000922 0.000000880 0.000000390 29 6 0.000001346 0.000001186 0.000000438 30 6 0.000001273 0.000001226 0.000000505 31 6 0.000000952 0.000000994 0.000000256 32 1 0.000000996 -0.000000818 0.000001414 33 1 0.000001384 0.000000436 0.000000943 34 1 -0.000000121 -0.000000130 -0.000000078 35 1 0.000000299 0.000000896 -0.000000258 36 1 -0.000000823 -0.000000056 -0.000000754 37 1 -0.000001175 -0.000000756 -0.000000602 38 1 -0.000001684 -0.000001513 -0.000000580 39 1 -0.000001388 -0.000001433 -0.000000414 40 1 -0.000000912 -0.000000681 -0.000000419 41 1 0.000000459 0.000000321 0.000000251 42 1 0.000001549 0.000001384 0.000000555 43 1 0.000001513 0.000001517 0.000000469 44 1 0.000000639 0.000000352 0.000000307 45 1 0.000000229 -0.000000143 0.000000288 46 1 -0.000000255 0.000000569 -0.000000589 47 1 -0.000000226 0.000001033 -0.000000836 48 1 0.000000206 0.000001032 -0.000000501 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002331 RMS 0.000000861 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 0.000000043 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 61 DE= -1.68D-11 DEPred=-1.71D-11 R= 9.83D-01 Trust test= 9.83D-01 RLast= 1.36D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 -1 0 ITU= 0 Eigenvalues --- 0.00163 0.00224 0.00293 0.00365 0.00692 Eigenvalues --- 0.00865 0.01130 0.01357 0.01697 0.01756 Eigenvalues --- 0.01832 0.01868 0.01936 0.02111 0.02125 Eigenvalues --- 0.02183 0.02192 0.02220 0.02230 0.02237 Eigenvalues --- 0.02244 0.02257 0.02267 0.02278 0.02283 Eigenvalues --- 0.02301 0.02310 0.02317 0.02334 0.02398 Eigenvalues --- 0.02501 0.02594 0.02656 0.03761 0.04555 Eigenvalues --- 0.04848 0.05009 0.05376 0.05447 0.05605 Eigenvalues --- 0.05706 0.06000 0.06431 0.06729 0.07234 Eigenvalues --- 0.07575 0.08141 0.08279 0.09521 0.12786 Eigenvalues --- 0.15496 0.15680 0.15866 0.15933 0.15988 Eigenvalues --- 0.16000 0.16000 0.16001 0.16006 0.16009 Eigenvalues --- 0.16032 0.16095 0.16260 0.16685 0.17097 Eigenvalues --- 0.19021 0.19632 0.20877 0.22055 0.22206 Eigenvalues --- 0.22739 0.23006 0.23090 0.23738 0.24032 Eigenvalues --- 0.24454 0.24634 0.24880 0.25002 0.25019 Eigenvalues --- 0.25414 0.25753 0.25986 0.26158 0.27270 Eigenvalues --- 0.29598 0.29760 0.30566 0.30956 0.32509 Eigenvalues --- 0.33739 0.34606 0.34735 0.34987 0.35050 Eigenvalues --- 0.35131 0.35275 0.35489 0.35857 0.35951 Eigenvalues --- 0.35990 0.36025 0.36032 0.36043 0.36194 Eigenvalues --- 0.36477 0.36519 0.36733 0.37287 0.38172 Eigenvalues --- 0.39224 0.41253 0.41467 0.42747 0.42916 Eigenvalues --- 0.43413 0.44187 0.46124 0.46393 0.47111 Eigenvalues --- 0.47235 0.47504 0.47932 0.48202 0.48474 Eigenvalues --- 0.48853 0.50090 0.50691 0.52633 0.52988 Eigenvalues --- 0.53054 0.54080 0.54727 0.56210 0.60642 Eigenvalues --- 0.64888 0.68620 1.28953 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 RFO step: Lambda=-3.83629043D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.62912242D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005167 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27545 -0.00000 0.00000 -0.00000 -0.00000 3.27545 R2 3.23734 0.00000 0.00000 0.00000 0.00000 3.23734 R3 2.56532 -0.00000 0.00000 -0.00000 -0.00000 2.56532 R4 2.53478 0.00000 0.00000 0.00000 0.00000 2.53478 R5 2.65006 0.00000 0.00000 -0.00000 -0.00000 2.65006 R6 1.83392 -0.00000 0.00000 -0.00000 -0.00000 1.83392 R7 2.54774 0.00000 0.00000 0.00000 0.00000 2.54775 R8 2.54093 -0.00000 0.00000 -0.00000 -0.00000 2.54093 R9 2.72097 0.00000 0.00000 -0.00000 -0.00000 2.72097 R10 2.49165 0.00000 0.00000 0.00000 0.00000 2.49165 R11 2.56303 -0.00000 0.00000 -0.00000 -0.00000 2.56303 R12 2.48691 -0.00000 0.00000 -0.00000 -0.00000 2.48691 R13 2.45779 -0.00000 0.00000 0.00000 0.00000 2.45779 R14 2.60049 -0.00000 0.00000 -0.00000 -0.00000 2.60049 R15 2.18994 0.00000 0.00000 0.00000 0.00000 2.18994 R16 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R17 2.03596 -0.00000 0.00000 -0.00000 -0.00000 2.03596 R18 2.92436 -0.00000 0.00000 -0.00000 -0.00000 2.92436 R19 2.05397 -0.00000 0.00000 -0.00000 -0.00000 2.05397 R20 2.05527 0.00000 0.00000 0.00000 0.00000 2.05527 R21 2.95011 0.00000 0.00000 0.00000 0.00000 2.95011 R22 2.86655 0.00000 0.00000 0.00000 0.00000 2.86655 R23 2.88940 0.00000 0.00000 -0.00000 -0.00000 2.88940 R24 2.83308 0.00000 0.00000 -0.00000 -0.00000 2.83308 R25 2.06002 0.00000 0.00000 -0.00000 -0.00000 2.06002 R26 2.05621 -0.00000 0.00000 -0.00000 -0.00000 2.05621 R27 2.05719 -0.00000 0.00000 -0.00000 -0.00000 2.05719 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58350 -0.00000 0.00000 -0.00000 -0.00000 2.58350 R30 2.03345 -0.00000 0.00000 0.00000 0.00000 2.03345 R31 2.77062 -0.00000 0.00000 -0.00000 -0.00000 2.77062 R32 2.69818 0.00000 0.00000 0.00000 0.00000 2.69818 R33 2.64210 -0.00000 0.00000 -0.00000 -0.00000 2.64210 R34 2.64100 -0.00000 0.00000 -0.00000 -0.00000 2.64100 R35 2.61008 -0.00000 0.00000 0.00000 0.00000 2.61008 R36 2.04280 -0.00000 0.00000 0.00000 0.00000 2.04280 R37 2.64216 0.00000 0.00000 0.00000 0.00000 2.64216 R38 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R39 2.63992 0.00000 0.00000 0.00000 0.00000 2.63992 R40 2.61246 -0.00000 0.00000 -0.00000 -0.00000 2.61246 R41 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R42 2.04052 -0.00000 0.00000 0.00000 0.00000 2.04052 R43 2.62831 -0.00000 0.00000 -0.00000 -0.00000 2.62831 R44 2.62607 -0.00000 0.00000 0.00000 0.00000 2.62607 R45 2.61276 0.00000 0.00000 0.00000 0.00000 2.61276 R46 2.03734 -0.00000 0.00000 -0.00000 -0.00000 2.03734 R47 2.61238 -0.00000 0.00000 -0.00000 -0.00000 2.61238 R48 2.62243 0.00000 0.00000 0.00000 0.00000 2.62243 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60803 -0.00000 0.00000 -0.00000 -0.00000 2.60803 R51 2.04075 0.00000 0.00000 0.00000 0.00000 2.04075 A1 1.56128 0.00000 0.00000 0.00000 0.00000 1.56128 A2 1.86094 0.00000 0.00000 0.00000 0.00000 1.86094 A3 1.91584 -0.00000 0.00000 -0.00000 -0.00000 1.91584 A4 2.12337 0.00000 0.00000 0.00000 0.00000 2.12337 A5 2.24138 -0.00000 0.00000 -0.00000 -0.00000 2.24138 A6 1.78269 -0.00000 0.00000 -0.00000 -0.00000 1.78269 A7 1.78443 0.00000 0.00000 -0.00000 -0.00000 1.78443 A8 1.95915 0.00000 0.00000 -0.00000 -0.00000 1.95915 A9 2.01394 -0.00000 0.00000 0.00000 0.00000 2.01394 A10 2.12032 0.00000 0.00000 -0.00000 -0.00000 2.12032 A11 2.14890 0.00000 0.00000 0.00000 0.00000 2.14890 A12 1.92785 0.00000 0.00000 0.00000 0.00000 1.92785 A13 2.13772 0.00000 0.00000 0.00000 0.00000 2.13772 A14 2.21756 -0.00000 0.00000 -0.00000 -0.00000 2.21756 A15 1.97336 0.00000 0.00000 0.00000 0.00000 1.97336 A16 1.88252 -0.00000 0.00000 -0.00000 -0.00000 1.88252 A17 1.88178 -0.00000 0.00000 0.00000 0.00000 1.88178 A18 1.92858 -0.00000 0.00000 -0.00000 -0.00000 1.92858 A19 1.89594 -0.00000 0.00000 -0.00000 -0.00000 1.89594 A20 1.90001 0.00000 0.00000 -0.00000 -0.00000 1.90001 A21 1.91750 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000326 0.000006 NO RMS Displacement 0.000052 0.000004 NO Predicted change in Energy=-2.528921D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901141 8.086295 6.690735 2 9 0 -1.728375 11.014371 3.034125 3 9 0 2.309248 9.219960 -0.088449 4 8 0 1.183031 8.321565 4.465793 5 7 0 1.082089 11.276541 4.991514 6 7 0 2.353288 11.065682 5.388072 7 7 0 2.189085 12.999855 4.228913 8 7 0 -0.473188 7.322529 6.508625 9 7 0 3.562745 4.012970 12.045124 10 6 0 2.973027 12.125810 4.907900 11 6 0 1.006443 12.426904 4.299485 12 6 0 0.044180 10.308587 5.234527 13 6 0 0.064052 9.132851 4.228537 14 6 0 -1.251562 8.307410 4.386439 15 6 0 -1.243519 7.077571 3.477985 16 6 0 -1.419504 7.883117 5.814507 17 6 0 -2.169780 7.365910 8.062215 18 6 0 -0.873564 7.026032 7.791393 19 6 0 2.812852 4.525955 11.325764 20 6 0 0.072008 6.389150 8.713279 21 6 0 -0.186703 6.321799 10.085620 22 6 0 0.705747 5.710528 10.944444 23 6 0 1.886734 5.156812 10.440905 24 6 0 2.159030 5.224949 9.072408 25 6 0 1.257255 5.835881 8.221086 26 6 0 0.181204 9.636756 2.802573 27 6 0 1.215639 9.197581 1.983114 28 6 0 1.303592 9.659269 0.682836 29 6 0 0.394446 10.553041 0.148339 30 6 0 -0.638783 11.002661 0.958324 31 6 0 -0.723226 10.538852 2.255418 32 1 0 4.028600 12.277145 5.059662 33 1 0 0.081356 12.794393 3.887270 34 1 0 1.035055 7.887701 5.321172 35 1 0 -2.084291 8.956761 4.115786 36 1 0 -2.728235 7.215793 8.969679 37 1 0 -1.085671 6.764938 10.490650 38 1 0 0.501092 5.664502 12.004138 39 1 0 3.072552 4.797572 8.685229 40 1 0 1.460681 5.884102 7.161720 41 1 0 1.945500 8.504579 2.369607 42 1 0 0.500688 10.889593 -0.871966 43 1 0 -1.373831 11.707983 0.599931 44 1 0 -0.910530 10.826666 5.195703 45 1 0 0.187951 9.910933 6.236566 46 1 0 -0.383964 6.452755 3.711922 47 1 0 -2.151497 6.493584 3.618070 48 1 0 -1.181165 7.376818 2.433266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829059 0.000000 3 F 8.625004 5.410432 0.000000 4 O 4.656841 4.216297 4.776673 0.000000 5 N 5.378768 3.434940 5.616180 3.003074 0.000000 6 N 6.179216 4.712077 5.779352 3.122544 1.348209 7 N 7.490930 4.551500 5.739483 4.791101 2.185591 8 N 2.551755 5.222771 7.406996 2.813235 4.511621 9 N 9.329698 12.578301 13.263016 9.037327 10.424324 10 C 7.348607 5.181651 5.817910 4.227508 2.074583 11 C 6.310957 3.328005 5.588896 4.112499 1.344604 12 C 3.966616 2.912362 5.886401 2.415820 1.439876 13 C 3.993753 2.859988 4.866710 1.402351 2.492778 14 C 2.842495 3.063289 5.791092 2.435926 3.824628 15 C 3.753265 3.991301 5.470963 2.900246 5.032949 16 C 1.733293 4.198890 7.108842 2.963858 4.295418 17 C 1.713126 6.227985 9.483277 5.008879 5.941119 18 C 2.539030 6.266511 8.776989 4.119175 5.452589 19 C 8.173691 11.466192 12.351986 8.007632 9.417466 20 C 3.976254 7.542336 9.512579 4.796846 6.225623 21 C 4.691147 8.609330 10.869259 6.120269 7.218671 22 C 6.062008 9.829997 11.688116 7.001302 8.158401 23 C 6.750510 10.111400 11.294025 6.798001 8.233735 24 C 6.282117 9.224434 9.995198 5.635823 7.378026 25 C 4.969768 7.914247 9.033663 4.504038 6.329423 26 C 5.198325 2.365994 3.613904 2.345141 2.879575 27 C 6.351734 3.615600 2.342618 2.632900 3.659287 28 C 7.499925 4.069113 1.341349 4.014318 4.607531 29 C 7.729727 3.612056 2.345132 4.923592 4.944962 30 C 6.817917 2.344418 3.600646 4.775942 4.393522 31 C 5.516374 1.357507 4.053282 3.665506 3.359996 32 H 8.261049 6.232188 6.229415 4.908825 3.112520 33 H 6.238661 2.677958 5.791927 4.642689 2.127133 34 H 4.172382 4.758486 5.715111 0.970468 3.405161 35 H 2.838189 2.351686 6.086712 3.346845 4.021721 36 H 2.445661 7.117564 10.556638 6.066772 6.843540 37 H 4.413759 8.606423 11.378487 6.623367 7.436010 38 H 6.758144 10.679548 12.733475 8.021949 9.000524 39 H 7.104836 9.676387 9.854825 5.813128 7.718971 40 H 4.908866 7.316199 8.025769 3.645043 5.825077 41 H 6.506691 4.498666 2.585754 2.238046 3.911988 42 H 8.753591 4.499093 2.583111 5.962552 5.904927 43 H 7.248944 2.555797 4.497688 5.740231 5.050117 44 H 3.702335 2.318733 6.393023 3.345339 2.052952 45 H 3.616360 3.891723 6.706949 2.579130 2.052930 46 H 4.228233 4.803664 5.417900 2.552693 5.201497 47 H 3.541181 4.577941 6.408562 3.896053 5.934569 48 H 4.646258 3.727232 4.683930 3.257780 5.184090 6 7 8 9 10 6 N 0.000000 7 N 2.260892 0.000000 8 N 4.822427 6.672091 0.000000 9 N 9.773427 11.989336 7.608860 0.000000 10 C 1.318526 1.356297 6.124559 10.821548 0.000000 11 C 2.202711 1.316014 5.755367 11.718527 2.080451 12 C 2.434902 3.585358 3.287482 9.919643 3.462243 13 C 3.212625 4.412424 2.960522 9.977628 4.228649 14 C 4.648255 5.820816 2.465670 10.013751 5.718325 15 C 5.700042 6.886225 3.136590 10.290181 6.731168 16 C 4.954244 6.458872 1.300605 8.866873 6.173873 17 C 6.426314 8.089205 2.300859 7.743876 7.684713 18 C 5.701518 7.599845 1.376120 6.844969 7.008461 19 C 8.845079 11.070743 6.467126 1.158867 9.948488 20 C 6.175046 8.263955 2.455389 5.378909 7.470347 21 C 7.143035 9.194662 3.725376 4.819617 8.395190 22 C 7.890839 10.021623 4.864661 3.500806 9.095948 23 C 7.788681 10.009674 5.071725 2.586678 8.964435 24 C 6.908418 9.160213 4.231004 3.503762 8.101086 25 C 6.047982 8.253985 2.852557 4.823023 7.313295 26 C 3.666685 4.168508 4.417997 11.335190 4.292093 27 C 4.046948 4.522002 5.181525 11.559980 4.496367 28 C 5.021863 4.951593 6.523582 12.887437 5.169333 29 C 5.617353 5.085146 7.186253 13.940736 5.637029 30 C 5.345945 4.762602 6.661579 13.763203 5.468619 31 C 4.422218 4.293341 5.338260 12.521782 4.818338 32 H 2.093362 2.143891 6.849365 10.830987 1.077111 33 H 3.225294 2.145101 6.092644 12.481347 3.138543 34 H 3.441188 5.353403 2.001064 8.161757 4.678471 35 H 5.075270 5.883974 3.315425 10.918080 6.020530 36 H 7.312416 8.950433 3.339673 7.700186 8.550479 37 H 7.507273 9.423776 4.067256 5.621164 8.739512 38 H 8.739320 10.821776 5.822279 3.478931 9.910376 39 H 7.118834 9.376391 4.866753 3.484937 8.245070 40 H 5.548995 7.730838 2.497089 5.636261 6.806306 41 H 3.979531 4.870714 4.937485 10.789145 4.540050 42 H 6.530789 5.772596 8.255029 14.950429 6.406836 43 H 6.101660 5.247172 7.413233 14.648393 6.134195 44 H 3.278208 3.907051 3.767493 10.646653 4.105195 45 H 2.596551 4.192451 2.685322 8.939494 3.798379 46 H 5.619708 7.053536 2.930190 9.537888 6.699500 47 H 6.658084 7.845084 3.443716 10.479563 7.723107 48 H 5.901775 6.797166 4.136753 11.234232 6.777466 11 12 13 14 15 11 C 0.000000 12 C 2.507492 0.000000 13 C 3.426940 1.547503 0.000000 14 C 4.698550 2.530397 1.561129 0.000000 15 C 5.861105 3.896547 2.548969 1.529006 0.000000 16 C 5.369033 2.891653 2.505608 1.499202 2.477743 17 C 7.061175 4.642929 4.775895 3.903956 4.685752 18 C 6.700543 4.260867 4.244025 3.657666 4.329552 19 C 10.726449 8.843503 8.896629 8.886680 9.195245 20 C 7.537189 5.240656 5.257458 4.914580 5.441768 21 C 8.495603 6.283382 6.501562 6.128396 6.734159 22 C 9.452809 7.360908 7.564884 7.319991 7.836865 23 C 9.557520 7.552626 7.597668 7.512105 7.872106 24 C 8.716502 6.711579 6.566864 6.564450 6.804933 25 C 7.673555 5.513274 5.313585 5.206451 5.503878 26 C 3.272108 2.526763 1.516911 2.515673 3.005902 27 C 3.979682 3.630198 2.524335 3.557450 3.574427 28 C 4.563798 4.767140 3.792832 4.698193 4.578842 29 C 4.595423 5.104091 4.332911 5.070867 5.084128 30 C 3.987305 4.385669 3.832032 4.403618 4.703268 31 C 3.276386 3.084967 2.547517 3.130451 3.707538 32 H 3.119892 4.447628 5.127865 6.640191 7.571823 33 H 1.077384 2.827669 3.677452 4.707319 5.882589 34 H 4.652851 2.617256 1.920181 2.505693 3.040649 35 H 4.650621 2.758515 2.158494 1.090113 2.155236 36 H 7.931848 5.585967 5.826697 4.937436 5.690536 37 H 8.646695 6.439010 6.792859 6.298264 7.021405 38 H 10.263875 8.222161 8.525281 8.251429 8.816786 39 H 9.039373 7.172842 6.907084 7.035376 7.137384 40 H 7.155905 5.029574 4.594399 4.575026 4.723026 41 H 4.471117 3.882941 2.718491 3.785194 3.665337 42 H 5.418766 6.151034 5.412202 6.114644 6.041178 43 H 4.457494 5.044655 4.676066 5.090824 5.453520 44 H 2.653065 1.086915 2.180419 2.667931 4.137287 45 H 3.279073 1.087603 2.157068 2.840150 4.205570 46 H 6.161892 4.167622 2.765958 2.155793 1.088097 47 H 6.755828 4.689156 3.499580 2.165697 1.088619 48 H 5.811348 4.236013 2.803072 2.164681 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.425410 0.000000 18 C 2.222774 1.367128 0.000000 19 C 7.717339 6.598691 5.686108 0.000000 20 C 3.586004 2.530525 1.466151 4.220047 0.000000 21 C 4.711679 3.019425 2.496237 3.709493 1.398137 22 C 5.962641 4.395018 3.763841 2.447144 2.416661 23 C 6.306149 5.195535 4.258302 1.427813 2.792236 24 C 5.521384 4.933843 3.752536 2.448201 2.416609 25 C 4.140995 3.756435 2.478202 3.711443 1.397559 26 C 3.835266 6.192552 5.728590 10.280595 6.745021 27 C 4.832325 7.195245 6.543431 10.566943 7.381754 28 C 6.074867 8.472252 7.887048 11.912208 8.757767 29 C 6.521071 8.908563 8.512574 12.927075 9.528911 30 C 5.824397 8.126204 7.909459 12.702178 9.051466 31 C 4.494980 6.773402 6.558165 11.442462 7.717278 32 H 7.039824 8.459047 7.685555 10.041067 7.979475 33 H 5.485203 7.208759 7.030508 11.452481 8.019824 34 H 2.503649 4.249300 3.238408 7.107533 3.831384 35 H 2.116673 4.255869 4.324773 9.777414 5.690272 36 H 3.480404 1.076056 2.205487 6.594696 2.930945 37 H 4.819552 2.726491 2.720137 4.572630 2.154179 38 H 6.849998 5.056392 4.635802 2.664717 3.396907 39 H 6.159561 5.870822 4.619178 2.667142 3.396641 40 H 3.755863 4.023294 2.673796 4.583906 2.142620 41 H 4.855595 7.116030 6.287208 9.838419 6.944580 42 H 7.578585 9.968316 9.584856 13.950864 10.597861 43 H 6.467108 8.670226 8.595816 13.570310 9.808508 44 H 3.050648 4.666844 4.602586 9.546737 5.747197 45 H 2.621848 3.920336 3.444845 7.860537 4.307030 46 H 2.745749 4.790411 4.148546 8.479550 5.022502 47 H 2.700176 4.528986 4.396958 9.376826 5.560219 48 H 3.427234 5.715116 5.378401 10.156579 6.479544 21 22 23 24 25 21 C 0.000000 22 C 1.381194 0.000000 23 C 2.404696 1.398172 0.000000 24 C 2.780673 2.419161 1.396987 0.000000 25 C 2.407824 2.781466 2.405197 1.382456 0.000000 26 C 8.010435 9.054307 9.017918 7.917491 6.705581 27 C 8.711330 9.629380 9.397468 8.181068 7.086258 28 C 10.088212 11.011384 10.762531 9.527848 8.452553 29 C 10.816224 11.836499 11.716788 10.542358 9.389637 30 C 10.267540 11.381434 11.422414 10.346404 9.112535 31 C 8.909739 10.042601 10.138069 9.111329 7.850441 32 H 8.859750 9.422976 9.178480 8.326517 7.691868 33 H 8.965817 10.018718 10.224586 9.407383 8.281642 34 H 5.161851 6.039016 5.864706 4.735540 3.559331 35 H 6.795791 8.059336 8.379486 7.516667 6.144860 36 H 2.916151 4.237658 5.263255 5.278198 4.283536 37 H 1.081002 2.127648 3.379902 3.861485 3.391662 38 H 2.141451 1.080256 2.149756 3.396617 3.861688 39 H 3.860971 3.396955 2.148863 1.080315 2.142152 40 H 3.384470 3.861224 3.385783 2.138434 1.079798 41 H 8.297450 9.103381 8.738240 7.465193 6.468032 42 H 11.891423 12.903190 12.758015 11.564119 10.430532 43 H 10.972627 12.136847 12.263518 11.238046 9.974276 44 H 6.687978 7.863539 8.214869 7.471966 6.225767 45 H 5.276122 6.330532 6.569932 5.821134 4.657015 46 H 6.378094 7.351717 7.219054 6.058806 4.838046 47 H 6.761592 7.902706 8.040233 7.066815 5.765407 48 H 7.788487 8.875647 8.857918 7.737289 6.466779 26 27 28 29 30 26 C 0.000000 27 C 1.390842 0.000000 28 C 2.398655 1.382612 0.000000 29 C 2.816027 2.424465 1.382412 0.000000 30 C 2.437074 2.783414 2.377692 1.387731 0.000000 31 C 1.389658 2.373258 2.711950 2.385199 1.380110 32 H 5.183489 5.182819 5.782349 6.348284 6.342693 33 H 3.340241 4.224863 4.646640 4.370502 3.508224 34 H 3.183017 3.590408 4.972397 5.854282 5.615974 35 H 2.705437 3.936473 4.874056 4.942963 4.030480 36 H 7.235958 8.264001 9.534043 9.935009 9.104284 37 H 8.304146 9.142863 10.501378 11.113229 10.441420 38 H 10.027459 10.649607 12.032209 12.824553 12.320928 39 H 8.147591 8.229614 9.529093 10.638429 10.582164 40 H 5.892507 6.152816 7.500167 8.492547 8.312011 41 H 2.140566 1.078112 2.142557 3.396468 3.861432 42 H 3.895370 3.394929 2.139103 1.079619 2.158967 43 H 3.399962 3.862728 3.372343 2.159775 1.079916 44 H 2.887012 4.182731 5.160535 5.220509 4.249730 45 H 3.444928 4.433607 5.670265 6.125475 5.452999 46 H 3.359195 3.616846 4.722811 5.487932 5.324367 47 H 3.998258 4.617606 5.529449 5.916085 5.449251 48 H 2.664537 3.043432 3.801000 4.218037 3.951755 31 32 33 34 35 31 C 0.000000 32 H 5.784920 0.000000 33 H 2.897889 4.150035 0.000000 34 H 4.418031 5.319485 5.200119 0.000000 35 H 2.795796 7.020206 4.412444 3.510863 0.000000 36 H 7.755261 9.303780 8.052667 5.284450 5.196721 37 H 9.066026 9.275550 9.017810 5.699261 6.814706 38 H 10.967943 10.217441 10.811802 7.063268 8.930244 39 H 9.418741 8.366766 9.793713 5.001717 8.048086 40 H 7.106894 7.203045 7.770243 2.753758 5.593368 41 H 3.357589 5.080153 4.917402 3.149792 4.415068 42 H 3.376613 7.039580 5.143387 6.903033 5.941012 43 H 2.128565 7.028471 3.755590 6.533559 4.520532 44 H 2.960269 5.149506 2.562769 3.526834 2.457738 45 H 4.132077 4.662043 3.720872 2.376762 3.251343 46 H 4.351171 7.430386 6.361103 2.581157 3.053565 47 H 4.501219 8.586115 6.690165 3.872755 2.513858 48 H 3.199968 7.619239 5.749626 3.675953 2.478453 36 37 38 39 40 36 H 0.000000 37 H 2.283558 0.000000 38 H 4.694997 2.453451 0.000000 39 H 6.291091 4.941750 4.287089 0.000000 40 H 4.752802 4.282704 4.941462 2.469768 0.000000 41 H 8.189366 8.841136 10.147736 7.409401 5.483274 42 H 10.990028 12.191733 13.895885 11.621840 9.514023 43 H 9.595147 11.060879 13.042044 11.528058 9.220038 44 H 5.530402 6.675685 8.659989 8.024444 5.823813 45 H 4.820563 5.442116 7.169039 6.361080 4.323323 46 H 5.807051 6.822096 8.376485 6.278607 3.953123 47 H 5.430832 6.960027 8.834576 7.472833 5.096739 48 H 6.718932 8.081148 9.867300 7.989596 5.618347 41 42 43 44 45 41 H 0.000000 42 H 4.275929 0.000000 43 H 4.940800 2.519933 0.000000 44 H 4.640669 6.229936 4.702391 0.000000 45 H 4.474392 7.182396 6.118840 1.768791 0.000000 46 H 3.382040 6.440510 6.187224 4.648652 4.319711 47 H 4.731612 6.820514 6.074857 4.775408 4.899777 48 H 3.324444 5.108108 4.707146 4.427838 4.770881 46 47 48 46 H 0.000000 47 H 1.770494 0.000000 48 H 1.767592 1.767883 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393427 0.0703517 0.0656439 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.7056921008 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.6658695478 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65150.chk" B after Tr= 0.000030 0.000017 -0.000023 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= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3496 23. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2729 376. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54787844 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 -0.000000329 0.000000517 -0.000000533 2 9 0.000000954 0.000001066 0.000000259 3 9 0.000001009 0.000000760 0.000000457 4 8 0.000000117 0.000000039 0.000000082 5 7 0.000000835 -0.000000210 0.000000854 6 7 0.000000503 -0.000000394 0.000000752 7 7 0.000001559 -0.000000177 0.000001344 8 7 -0.000000476 0.000000010 -0.000000518 9 7 -0.000002201 -0.000002197 -0.000000618 10 6 0.000000981 -0.000000484 0.000001227 11 6 0.000001068 -0.000000018 0.000000991 12 6 0.000000525 0.000000168 0.000000338 13 6 0.000000285 0.000000298 0.000000065 14 6 0.000000096 0.000000610 -0.000000316 15 6 -0.000000045 0.000000879 -0.000000550 16 6 -0.000000026 0.000000288 -0.000000308 17 6 -0.000000866 0.000000049 -0.000000612 18 6 -0.000000682 -0.000000153 -0.000000666 19 6 -0.000001741 -0.000002038 -0.000000409 20 6 -0.000001002 -0.000000715 -0.000000442 21 6 -0.000001263 -0.000000936 -0.000000515 22 6 -0.000001509 -0.000001374 -0.000000604 23 6 -0.000001621 -0.000001489 -0.000000513 24 6 -0.000001282 -0.000001276 -0.000000362 25 6 -0.000001100 -0.000000792 -0.000000563 26 6 0.000000660 0.000000610 0.000000290 27 6 0.000000727 0.000000556 0.000000239 28 6 0.000000981 0.000000847 0.000000439 29 6 0.000001324 0.000001163 0.000000451 30 6 0.000001310 0.000001261 0.000000365 31 6 0.000000971 0.000001015 0.000000316 32 1 0.000000956 -0.000000820 0.000001390 33 1 0.000001175 0.000000463 0.000000870 34 1 -0.000000152 -0.000000161 -0.000000030 35 1 0.000000301 0.000000916 -0.000000281 36 1 -0.000000864 -0.000000022 -0.000000769 37 1 -0.000001205 -0.000000814 -0.000000619 38 1 -0.000001698 -0.000001534 -0.000000628 39 1 -0.000001385 -0.000001386 -0.000000433 40 1 -0.000000900 -0.000000633 -0.000000442 41 1 0.000000466 0.000000289 0.000000230 42 1 0.000001532 0.000001385 0.000000568 43 1 0.000001519 0.000001521 0.000000458 44 1 0.000000549 0.000000407 0.000000339 45 1 0.000000245 -0.000000152 0.000000294 46 1 -0.000000242 0.000000569 -0.000000569 47 1 -0.000000225 0.000001024 -0.000000831 48 1 0.000000164 0.000001066 -0.000000488 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002201 RMS 0.000000861 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 0.000000053 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 62 DE= 4.32D-11 DEPred=-2.53D-11 R=-1.71D+00 Trust test=-1.71D+00 RLast= 1.47D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 -1 ITU= 0 0 Eigenvalues --- 0.00147 0.00177 0.00306 0.00370 0.00696 Eigenvalues --- 0.00869 0.01129 0.01358 0.01697 0.01765 Eigenvalues --- 0.01836 0.01870 0.01936 0.02111 0.02125 Eigenvalues --- 0.02183 0.02192 0.02220 0.02230 0.02236 Eigenvalues --- 0.02246 0.02257 0.02267 0.02279 0.02283 Eigenvalues --- 0.02301 0.02311 0.02317 0.02334 0.02398 Eigenvalues --- 0.02501 0.02594 0.02656 0.03768 0.04552 Eigenvalues --- 0.04932 0.05018 0.05386 0.05460 0.05605 Eigenvalues --- 0.05706 0.05994 0.06450 0.06742 0.07308 Eigenvalues --- 0.07653 0.08154 0.08338 0.09528 0.12788 Eigenvalues --- 0.15551 0.15708 0.15874 0.15943 0.15991 Eigenvalues --- 0.16000 0.16000 0.16001 0.16006 0.16010 Eigenvalues --- 0.16033 0.16103 0.16263 0.16694 0.17110 Eigenvalues --- 0.19029 0.19626 0.20895 0.22055 0.22253 Eigenvalues --- 0.22702 0.23010 0.23161 0.23746 0.24061 Eigenvalues --- 0.24455 0.24634 0.24890 0.25002 0.25022 Eigenvalues --- 0.25422 0.25816 0.26032 0.26181 0.27288 Eigenvalues --- 0.29640 0.29832 0.30569 0.30978 0.32512 Eigenvalues --- 0.33745 0.34645 0.34730 0.34987 0.35052 Eigenvalues --- 0.35132 0.35274 0.35492 0.35859 0.35950 Eigenvalues --- 0.35991 0.36025 0.36037 0.36045 0.36194 Eigenvalues --- 0.36477 0.36525 0.36721 0.37294 0.38200 Eigenvalues --- 0.39250 0.41277 0.41510 0.42750 0.42924 Eigenvalues --- 0.43466 0.44224 0.46122 0.46376 0.47138 Eigenvalues --- 0.47239 0.47508 0.47947 0.48197 0.48487 Eigenvalues --- 0.48854 0.50206 0.50685 0.52705 0.52965 Eigenvalues --- 0.53061 0.54065 0.54758 0.56220 0.60671 Eigenvalues --- 0.65006 0.68829 1.29054 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 53 RFO step: Lambda=-6.04518838D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.44640 0.55360 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.27545 0.00000 0.00000 0.00000 0.00000 3.27545 R2 3.23734 -0.00000 -0.00000 -0.00000 -0.00000 3.23734 R3 2.56532 0.00000 0.00000 -0.00000 -0.00000 2.56532 R4 2.53478 -0.00000 -0.00000 0.00000 0.00000 2.53478 R5 2.65006 -0.00000 0.00000 0.00000 0.00000 2.65006 R6 1.83392 0.00000 0.00000 -0.00000 0.00000 1.83392 R7 2.54775 -0.00000 -0.00000 0.00000 -0.00000 2.54775 R8 2.54093 0.00000 0.00000 -0.00000 -0.00000 2.54093 R9 2.72097 -0.00000 0.00000 0.00000 0.00000 2.72097 R10 2.49165 -0.00000 -0.00000 0.00000 -0.00000 2.49165 R11 2.56303 -0.00000 0.00000 -0.00000 -0.00000 2.56303 R12 2.48691 0.00000 0.00000 0.00000 0.00000 2.48691 R13 2.45779 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0.00533 0.00000 0.00000 -0.00000 0.00000 0.00534 D116 3.13996 0.00000 0.00000 -0.00000 0.00000 3.13996 D117 -0.00564 -0.00000 -0.00000 0.00000 -0.00000 -0.00564 D118 3.13151 -0.00000 0.00000 0.00000 0.00000 3.13151 D119 -3.14016 -0.00000 -0.00000 0.00000 -0.00000 -3.14016 D120 -0.00302 -0.00000 0.00000 -0.00000 0.00000 -0.00302 D121 3.11986 0.00000 0.00000 -0.00000 0.00000 3.11986 D122 0.00151 0.00000 -0.00000 -0.00000 -0.00000 0.00151 D123 -0.01739 0.00000 0.00000 -0.00000 0.00000 -0.01739 D124 -3.13574 -0.00000 -0.00000 0.00000 -0.00000 -3.13574 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000183 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-3.027974D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901149 8.086285 6.690734 2 9 0 -1.728370 11.014381 3.034128 3 9 0 2.309234 9.219944 -0.088455 4 8 0 1.183025 8.321560 4.465791 5 7 0 1.082102 11.276534 4.991512 6 7 0 2.353300 11.065667 5.388071 7 7 0 2.189111 12.999839 4.228910 8 7 0 -0.473191 7.322537 6.508629 9 7 0 3.562758 4.012994 12.045126 10 6 0 2.973046 12.125790 4.907899 11 6 0 1.006465 12.426897 4.299481 12 6 0 0.044187 10.308588 5.234527 13 6 0 0.064049 9.132851 4.228537 14 6 0 -1.251568 8.307417 4.386443 15 6 0 -1.243534 7.077580 3.477986 16 6 0 -1.419508 7.883121 5.814510 17 6 0 -2.169789 7.365899 8.062213 18 6 0 -0.873569 7.026030 7.791394 19 6 0 2.812861 4.525973 11.325766 20 6 0 0.072006 6.389152 8.713280 21 6 0 -0.186728 6.321754 10.085615 22 6 0 0.705725 5.710488 10.944438 23 6 0 1.886740 5.156824 10.440906 24 6 0 2.159058 5.225006 9.072416 25 6 0 1.257279 5.835932 8.221094 26 6 0 0.181201 9.636755 2.802573 27 6 0 1.215630 9.197573 1.983111 28 6 0 1.303583 9.659259 0.682832 29 6 0 0.394441 10.553037 0.148337 30 6 0 -0.638784 11.002663 0.958324 31 6 0 -0.723226 10.538855 2.255419 32 1 0 4.028620 12.277118 5.059662 33 1 0 0.081380 12.794391 3.887265 34 1 0 1.035049 7.887699 5.321171 35 1 0 -2.084295 8.956773 4.115794 36 1 0 -2.728246 7.215777 8.969675 37 1 0 -1.085719 6.764851 10.490641 38 1 0 0.501052 5.664427 12.004127 39 1 0 3.072600 4.797669 8.685242 40 1 0 1.460723 5.884188 7.161734 41 1 0 1.945489 8.504567 2.369602 42 1 0 0.500681 10.889586 -0.871969 43 1 0 -1.373829 11.707988 0.599933 44 1 0 -0.910521 10.826673 5.195703 45 1 0 0.187955 9.910934 6.236566 46 1 0 -0.383980 6.452761 3.711917 47 1 0 -2.151514 6.493595 3.618076 48 1 0 -1.181186 7.376828 2.433268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829071 0.000000 3 F 8.625004 5.410432 0.000000 4 O 4.656845 4.216297 4.776672 0.000000 5 N 5.378786 3.434943 5.616181 3.003072 0.000000 6 N 6.179230 4.712081 5.779358 3.122542 1.348209 7 N 7.490950 4.551505 5.739484 4.791097 2.185591 8 N 2.551755 5.222771 7.406994 2.813234 4.511615 9 N 9.329700 12.578296 13.263011 9.037323 10.424305 10 C 7.348624 5.181656 5.817916 4.227505 2.074583 11 C 6.310978 3.328008 5.588894 4.112495 1.344604 12 C 3.966633 2.912362 5.886402 2.415820 1.439876 13 C 3.993760 2.859989 4.866710 1.402351 2.492777 14 C 2.842495 3.063290 5.791091 2.435926 3.824628 15 C 3.753255 3.991300 5.470959 2.900247 5.032948 16 C 1.733293 4.198893 7.108841 2.963857 4.295420 17 C 1.713126 6.227994 9.483277 5.008882 5.941134 18 C 2.539030 6.266515 8.776989 4.119176 5.452593 19 C 8.173693 11.466188 12.351982 8.007628 9.417450 20 C 3.976255 7.542338 9.512577 4.796846 6.225621 21 C 4.691147 8.609348 10.869270 6.120283 7.218702 22 C 6.062009 9.830010 11.688125 7.001313 8.158422 23 C 6.750512 10.111397 11.294021 6.797998 8.233723 24 C 6.282119 9.224417 9.995181 5.635804 7.377981 25 C 4.969770 7.914231 9.033646 4.504017 6.329379 26 C 5.198330 2.365994 3.613904 2.345141 2.879576 27 C 6.351736 3.615600 2.342618 2.632899 3.659288 28 C 7.499927 4.069113 1.341349 4.014318 4.607533 29 C 7.729731 3.612056 2.345132 4.923592 4.944964 30 C 6.817924 2.344418 3.600646 4.775942 4.393525 31 C 5.516382 1.357507 4.053282 3.665506 3.359998 32 H 8.261064 6.232193 6.229423 4.908822 3.112520 33 H 6.238685 2.677961 5.791922 4.642686 2.127133 34 H 4.172385 4.758486 5.715110 0.970468 3.405157 35 H 2.838189 2.351688 6.086712 3.346844 4.021722 36 H 2.445659 7.117574 10.556638 6.066775 6.843557 37 H 4.413759 8.606456 11.378509 6.623395 7.436071 38 H 6.758144 10.679570 12.733491 8.021968 9.000563 39 H 7.104839 9.676358 9.854797 5.813095 7.718900 40 H 4.908869 7.316168 8.025739 3.644998 5.824999 41 H 6.506692 4.498666 2.585754 2.238046 3.911988 42 H 8.753595 4.499093 2.583111 5.962552 5.904929 43 H 7.248952 2.555797 4.497688 5.740231 5.050121 44 H 3.702357 2.318732 6.393022 3.345339 2.052953 45 H 3.616377 3.891722 6.706950 2.579131 2.052930 46 H 4.228225 4.803661 5.417891 2.552693 5.201495 47 H 3.541164 4.577942 6.408559 3.896053 5.934569 48 H 4.646248 3.727229 4.683930 3.257784 5.184091 6 7 8 9 10 6 N 0.000000 7 N 2.260892 0.000000 8 N 4.822418 6.672085 0.000000 9 N 9.773401 11.989309 7.608861 0.000000 10 C 1.318526 1.356297 6.124551 10.821517 0.000000 11 C 2.202711 1.316014 5.755362 11.718507 2.080451 12 C 2.434902 3.585358 3.287479 9.919633 3.462243 13 C 3.212626 4.412423 2.960520 9.977623 4.228649 14 C 4.648254 5.820816 2.465671 10.013752 5.718325 15 C 5.700042 6.886225 3.136595 10.290191 6.731168 16 C 4.954244 6.458874 1.300605 8.866873 6.173874 17 C 6.426325 8.089221 2.300858 7.743878 7.684726 18 C 5.701518 7.599848 1.376120 6.844970 7.008462 19 C 8.845056 11.070719 6.467126 1.158867 9.948462 20 C 6.175040 8.263952 2.455389 5.378910 7.470340 21 C 7.143065 9.194695 3.725380 4.819617 8.395222 22 C 7.890859 10.021646 4.864663 3.500806 9.095969 23 C 7.788662 10.009656 5.071725 2.586678 8.964414 24 C 6.908361 9.160157 4.231002 3.503763 8.101025 25 C 6.047926 8.253933 2.852553 4.823024 7.313237 26 C 3.666689 4.168510 4.417996 11.335185 4.292096 27 C 4.046952 4.522002 5.181523 11.559975 4.496370 28 C 5.021868 4.951595 6.523580 12.887432 5.169339 29 C 5.617360 5.085150 7.186252 13.940731 5.637037 30 C 5.345951 4.762608 6.661579 13.763198 5.468626 31 C 4.422222 4.293345 5.338259 12.521776 4.818343 32 H 2.093362 2.143891 6.849356 10.830951 1.077111 33 H 3.225294 2.145101 6.092642 12.481331 3.138543 34 H 3.441183 5.353398 2.001062 8.161753 4.678466 35 H 5.075270 5.883976 3.315425 10.918080 6.020531 36 H 7.312431 8.950453 3.339673 7.700191 8.550496 37 H 7.507336 9.423846 4.067263 5.621163 8.739580 38 H 8.739360 10.821821 5.822283 3.478930 9.910420 39 H 7.118745 9.376302 4.866748 3.484937 8.244974 40 H 5.548901 7.730750 2.497081 5.636261 6.806210 41 H 3.979535 4.870713 4.937484 10.789140 4.540052 42 H 6.530796 5.772601 8.255028 14.950424 6.406844 43 H 6.101666 5.247179 7.413232 14.648388 6.134203 44 H 3.278208 3.907051 3.767493 10.646645 4.105195 45 H 2.596549 4.192450 2.685317 8.939483 3.798378 46 H 5.619706 7.053532 2.930199 9.537902 6.699497 47 H 6.658084 7.845085 3.443720 10.479573 7.723107 48 H 5.901778 6.797167 4.136759 11.234243 6.777468 11 12 13 14 15 11 C 0.000000 12 C 2.507493 0.000000 13 C 3.426940 1.547503 0.000000 14 C 4.698551 2.530397 1.561129 0.000000 15 C 5.861104 3.896547 2.548969 1.529006 0.000000 16 C 5.369036 2.891656 2.505609 1.499202 2.477743 17 C 7.061192 4.642943 4.775900 3.903956 4.685746 18 C 6.700548 4.260873 4.244028 3.657667 4.329552 19 C 10.726431 8.843494 8.896625 8.886681 9.195254 20 C 7.537188 5.240657 5.257458 4.914581 5.441772 21 C 8.495635 6.283409 6.501577 6.128401 6.734157 22 C 9.452832 7.360927 7.564895 7.319996 7.836866 23 C 9.557507 7.552620 7.597665 7.512106 7.872114 24 C 8.716456 6.711549 6.566846 6.564447 6.804948 25 C 7.673511 5.513242 5.313566 5.206448 5.503892 26 C 3.272107 2.526763 1.516911 2.515673 3.005900 27 C 3.979680 3.630198 2.524335 3.557449 3.574425 28 C 4.563797 4.767140 3.792832 4.698192 4.578838 29 C 4.595424 5.104092 4.332911 5.070867 5.084125 30 C 3.987307 4.385669 3.832032 4.403618 4.703265 31 C 3.276388 3.084967 2.547517 3.130451 3.707535 32 H 3.119893 4.447628 5.127865 6.640191 7.571823 33 H 1.077384 2.827669 3.677451 4.707320 5.882588 34 H 4.652847 2.617254 1.920180 2.505693 3.040653 35 H 4.650623 2.758514 2.158494 1.090114 2.155236 36 H 7.931868 5.585982 5.826703 4.937435 5.690528 37 H 8.646760 6.439061 6.792889 6.298274 7.021399 38 H 10.263918 8.222193 8.525300 8.251435 8.816783 39 H 9.039299 7.172793 6.907054 7.035370 7.137403 40 H 7.155828 5.029515 4.594361 4.575019 4.723049 41 H 4.471114 3.882941 2.718491 3.785193 3.665334 42 H 5.418767 6.151035 5.412202 6.114644 6.041174 43 H 4.457497 5.044655 4.676066 5.090824 5.453517 44 H 2.653066 1.086915 2.180419 2.667933 4.137288 45 H 3.279073 1.087603 2.157068 2.840149 4.205570 46 H 6.161888 4.167622 2.765956 2.155793 1.088097 47 H 6.755828 4.689157 3.499580 2.165697 1.088619 48 H 5.811347 4.236013 2.803074 2.164681 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.425409 0.000000 18 C 2.222775 1.367128 0.000000 19 C 7.717340 6.598693 5.686109 0.000000 20 C 3.586004 2.530526 1.466151 4.220048 0.000000 21 C 4.711682 3.019424 2.496237 3.709493 1.398137 22 C 5.962643 4.395018 3.763842 2.447144 2.416661 23 C 6.306149 5.195538 4.258303 1.427813 2.792236 24 C 5.521382 4.933847 3.752536 2.448202 2.416609 25 C 4.140993 3.756439 2.478202 3.711444 1.397559 26 C 3.835266 6.192557 5.728592 10.280591 6.745022 27 C 4.832324 7.195247 6.543432 10.566938 7.381753 28 C 6.074867 8.472253 7.887049 11.912203 8.757767 29 C 6.521071 8.908566 8.512576 12.927071 9.528911 30 C 5.824398 8.126209 7.909462 12.702174 9.051467 31 C 4.494981 6.773408 6.558168 11.442458 7.717279 32 H 7.039823 8.459058 7.685554 10.041035 7.979466 33 H 5.485208 7.208778 7.030515 11.452468 8.019826 34 H 2.503648 4.249302 3.238410 7.107529 3.831383 35 H 2.116673 4.255869 4.324773 9.777414 5.690271 36 H 3.480403 1.076056 2.205487 6.594701 2.930948 37 H 4.819559 2.726486 2.720139 4.572629 2.154179 38 H 6.850001 5.056390 4.635802 2.664717 3.396908 39 H 6.159558 5.870827 4.619178 2.667142 3.396641 40 H 3.755859 4.023300 2.673797 4.583905 2.142620 41 H 4.855593 7.116031 6.287208 9.838415 6.944579 42 H 7.578585 9.968319 9.584857 13.950859 10.597862 43 H 6.467110 8.670232 8.595819 13.570306 9.808510 44 H 3.050654 4.666862 4.602594 9.546731 5.747200 45 H 2.621849 3.920351 3.444850 7.860527 4.307030 46 H 2.745750 4.790408 4.148550 8.479563 5.022509 47 H 2.700174 4.528974 4.396955 9.376835 5.560221 48 H 3.427233 5.715110 5.378402 10.156590 6.479549 21 22 23 24 25 21 C 0.000000 22 C 1.381194 0.000000 23 C 2.404696 1.398172 0.000000 24 C 2.780672 2.419161 1.396987 0.000000 25 C 2.407824 2.781466 2.405197 1.382456 0.000000 26 C 8.010450 9.054318 9.017915 7.917474 6.705563 27 C 8.711343 9.629390 9.397465 8.181050 7.086240 28 C 10.088225 11.011394 10.762528 9.527831 8.452536 29 C 10.816237 11.836510 11.716785 10.542342 9.389620 30 C 10.267556 11.381445 11.422411 10.346387 9.112519 31 C 8.909755 10.042613 10.138066 9.111312 7.850424 32 H 8.859781 9.422996 9.178455 8.326449 7.691805 33 H 8.965849 10.018741 10.224577 9.407344 8.281604 34 H 5.161864 6.039026 5.864703 4.735522 3.559310 35 H 6.795796 8.059340 8.379485 7.516663 6.144856 36 H 2.916146 4.237657 5.263259 5.278206 4.283544 37 H 1.081002 2.127647 3.379902 3.861484 3.391662 38 H 2.141451 1.080256 2.149756 3.396617 3.861688 39 H 3.860971 3.396955 2.148863 1.080315 2.142152 40 H 3.384470 3.861224 3.385782 2.138434 1.079798 41 H 8.297462 9.103390 8.738237 7.465176 6.468014 42 H 11.891436 12.903200 12.758012 11.564103 10.430515 43 H 10.972642 12.136859 12.263516 11.238030 9.974260 44 H 6.688005 7.863559 8.214866 7.471940 6.225740 45 H 5.276152 6.330552 6.569925 5.821100 4.656978 46 H 6.378094 7.351720 7.219066 6.058826 4.838066 47 H 6.761580 7.902699 8.040240 7.066836 5.765428 48 H 7.788488 8.875649 8.857927 7.737303 6.466793 26 27 28 29 30 26 C 0.000000 27 C 1.390842 0.000000 28 C 2.398655 1.382612 0.000000 29 C 2.816027 2.424465 1.382412 0.000000 30 C 2.437074 2.783414 2.377692 1.387731 0.000000 31 C 1.389658 2.373258 2.711950 2.385199 1.380110 32 H 5.183493 5.182825 5.782357 6.348293 6.342702 33 H 3.340237 4.224858 4.646636 4.370499 3.508222 34 H 3.183017 3.590407 4.972396 5.854282 5.615973 35 H 2.705438 3.936473 4.874056 4.942964 4.030482 36 H 7.235963 8.264003 9.534045 9.935012 9.104290 37 H 8.304175 9.142889 10.501404 11.113257 10.441450 38 H 10.027478 10.649625 12.032226 12.824571 12.320948 39 H 8.147561 8.229584 9.529063 10.638400 10.582135 40 H 5.892472 6.152782 7.500135 8.492517 8.311980 41 H 2.140567 1.078112 2.142557 3.396468 3.861432 42 H 3.895370 3.394929 2.139103 1.079619 2.158967 43 H 3.399962 3.862728 3.372343 2.159775 1.079916 44 H 2.887011 4.182730 5.160534 5.220508 4.249729 45 H 3.444928 4.433607 5.670266 6.125476 5.453000 46 H 3.359190 3.616838 4.722802 5.487924 5.324360 47 H 3.998257 4.617604 5.529447 5.916083 5.449250 48 H 2.664536 3.043432 3.800999 4.218033 3.951751 31 32 33 34 35 31 C 0.000000 32 H 5.784926 0.000000 33 H 2.897888 4.150035 0.000000 34 H 4.418031 5.319479 5.200115 0.000000 35 H 2.795798 7.020207 4.412447 3.510863 0.000000 36 H 7.755268 9.303795 8.052690 5.284453 5.196720 37 H 9.066057 9.275618 9.017874 5.699286 6.814716 38 H 10.967963 10.217486 10.811844 7.063285 8.930250 39 H 9.418712 8.366658 9.793648 5.001687 8.048078 40 H 7.106861 7.202941 7.770176 2.753711 5.593360 41 H 3.357589 5.080157 4.917397 3.149792 4.415068 42 H 3.376613 7.039590 5.143384 6.903033 5.941014 43 H 2.128565 7.028481 3.755590 6.533559 4.520534 44 H 2.960268 5.149506 2.562770 3.526833 2.457738 45 H 4.132077 4.662042 3.720873 2.376761 3.251341 46 H 4.351166 7.430383 6.361099 2.581161 3.053565 47 H 4.501219 8.586115 6.690166 3.872757 2.513859 48 H 3.199964 7.619243 5.749623 3.675959 2.478452 36 37 38 39 40 36 H 0.000000 37 H 2.283542 0.000000 38 H 4.694992 2.453450 0.000000 39 H 6.291101 4.941749 4.287088 0.000000 40 H 4.752813 4.282704 4.941461 2.469767 0.000000 41 H 8.189367 8.841160 10.147752 7.409371 5.483239 42 H 10.990031 12.191760 13.895904 11.621812 9.513993 43 H 9.595154 11.060910 13.042065 11.528030 9.220009 44 H 5.530421 6.675737 8.660021 8.024402 5.823764 45 H 4.820579 5.442173 7.169074 6.361027 4.323257 46 H 5.807046 6.822091 8.376485 6.278633 3.953155 47 H 5.430817 6.960003 8.834562 7.472864 5.096777 48 H 6.718925 8.081145 9.867299 7.989615 5.618367 41 42 43 44 45 41 H 0.000000 42 H 4.275929 0.000000 43 H 4.940800 2.519933 0.000000 44 H 4.640669 6.229935 4.702390 0.000000 45 H 4.474393 7.182396 6.118840 1.768791 0.000000 46 H 3.382033 6.440501 6.187218 4.648653 4.319713 47 H 4.731610 6.820512 6.074857 4.775410 4.899777 48 H 3.324446 5.108105 4.707141 4.427837 4.770882 46 47 48 46 H 0.000000 47 H 1.770494 0.000000 48 H 1.767593 1.767883 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393424 0.0703519 0.0656439 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.7056010638 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.6657785141 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65150.chk" B after Tr= -0.000019 -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= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 1.76D-15 for 2870 2735. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 2.53D-15 for 3334 2864. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54787844 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 -0.000000282 0.000000533 -0.000000614 2 9 0.000000994 0.000001049 0.000000244 3 9 0.000001020 0.000000759 0.000000447 4 8 0.000000107 0.000000002 0.000000076 5 7 0.000000703 0.000000054 0.000000657 6 7 0.000000742 -0.000000544 0.000000943 7 7 0.000001122 -0.000000197 0.000001272 8 7 -0.000000446 -0.000000071 -0.000000314 9 7 -0.000002058 -0.000002323 -0.000000479 10 6 0.000001008 -0.000000565 0.000001225 11 6 0.000001144 0.000000135 0.000000950 12 6 0.000000427 0.000000072 0.000000354 13 6 0.000000344 0.000000376 0.000000098 14 6 0.000000119 0.000000635 -0.000000278 15 6 -0.000000066 0.000000830 -0.000000570 16 6 -0.000000296 0.000000399 -0.000000469 17 6 -0.000000582 0.000000015 -0.000000663 18 6 -0.000000721 -0.000000258 -0.000000424 19 6 -0.000001953 -0.000001874 -0.000000603 20 6 -0.000001026 -0.000000647 -0.000000586 21 6 -0.000001223 -0.000000905 -0.000000620 22 6 -0.000001499 -0.000001328 -0.000000569 23 6 -0.000001576 -0.000001509 -0.000000545 24 6 -0.000001396 -0.000001259 -0.000000484 25 6 -0.000001090 -0.000000870 -0.000000395 26 6 0.000000680 0.000000641 0.000000202 27 6 0.000000682 0.000000567 0.000000298 28 6 0.000000987 0.000000844 0.000000414 29 6 0.000001305 0.000001182 0.000000463 30 6 0.000001288 0.000001249 0.000000431 31 6 0.000000980 0.000000981 0.000000297 32 1 0.000001012 -0.000000821 0.000001409 33 1 0.000001358 0.000000394 0.000000956 34 1 -0.000000136 -0.000000140 -0.000000036 35 1 0.000000313 0.000000896 -0.000000264 36 1 -0.000000856 -0.000000035 -0.000000755 37 1 -0.000001193 -0.000000766 -0.000000599 38 1 -0.000001687 -0.000001504 -0.000000621 39 1 -0.000001430 -0.000001409 -0.000000417 40 1 -0.000000912 -0.000000676 -0.000000424 41 1 0.000000460 0.000000303 0.000000238 42 1 0.000001542 0.000001385 0.000000558 43 1 0.000001521 0.000001515 0.000000460 44 1 0.000000626 0.000000365 0.000000330 45 1 0.000000232 -0.000000136 0.000000297 46 1 -0.000000244 0.000000569 -0.000000575 47 1 -0.000000222 0.000001033 -0.000000832 48 1 0.000000178 0.000001053 -0.000000484 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002323 RMS 0.000000860 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 0.000000027 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 63 DE= -3.73D-11 DEPred=-3.03D-11 R= 1.23D+00 Trust test= 1.23D+00 RLast= 8.22D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 ITU= -1 0 0 Eigenvalues --- 0.00162 0.00226 0.00292 0.00362 0.00692 Eigenvalues --- 0.00863 0.01130 0.01360 0.01696 0.01757 Eigenvalues --- 0.01832 0.01868 0.01936 0.02111 0.02125 Eigenvalues --- 0.02183 0.02193 0.02220 0.02230 0.02237 Eigenvalues --- 0.02245 0.02257 0.02267 0.02279 0.02283 Eigenvalues --- 0.02302 0.02311 0.02317 0.02334 0.02398 Eigenvalues --- 0.02501 0.02594 0.02656 0.03761 0.04555 Eigenvalues --- 0.04843 0.05007 0.05377 0.05448 0.05604 Eigenvalues --- 0.05707 0.06001 0.06425 0.06728 0.07200 Eigenvalues --- 0.07564 0.08139 0.08272 0.09522 0.12786 Eigenvalues --- 0.15492 0.15667 0.15871 0.15933 0.15989 Eigenvalues --- 0.16000 0.16000 0.16001 0.16006 0.16009 Eigenvalues --- 0.16032 0.16100 0.16253 0.16682 0.17095 Eigenvalues --- 0.19019 0.19635 0.20886 0.22056 0.22207 Eigenvalues --- 0.22739 0.23009 0.23092 0.23742 0.24038 Eigenvalues --- 0.24455 0.24634 0.24879 0.25003 0.25017 Eigenvalues --- 0.25426 0.25742 0.25980 0.26166 0.27280 Eigenvalues --- 0.29608 0.29766 0.30584 0.30944 0.32512 Eigenvalues --- 0.33739 0.34608 0.34746 0.34989 0.35050 Eigenvalues --- 0.35132 0.35281 0.35492 0.35860 0.35951 Eigenvalues --- 0.35990 0.36025 0.36034 0.36044 0.36194 Eigenvalues --- 0.36480 0.36523 0.36733 0.37287 0.38199 Eigenvalues --- 0.39226 0.41222 0.41478 0.42769 0.42916 Eigenvalues --- 0.43420 0.44189 0.46125 0.46402 0.47123 Eigenvalues --- 0.47238 0.47509 0.47938 0.48225 0.48488 Eigenvalues --- 0.48852 0.50098 0.50709 0.52635 0.52975 Eigenvalues --- 0.53043 0.54048 0.54732 0.56196 0.60661 Eigenvalues --- 0.64843 0.68633 1.28977 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 56 55 54 RFO step: Lambda=-1.35047182D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.61850599D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003109 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27545 -0.00000 0.00000 -0.00000 -0.00000 3.27545 R2 3.23734 0.00000 0.00000 0.00000 0.00000 3.23734 R3 2.56532 -0.00000 0.00000 0.00000 0.00000 2.56532 R4 2.53478 0.00000 0.00000 -0.00000 -0.00000 2.53478 R5 2.65006 0.00000 0.00000 -0.00000 -0.00000 2.65006 R6 1.83392 0.00000 0.00000 0.00000 0.00000 1.83392 R7 2.54775 0.00000 0.00000 0.00000 0.00000 2.54775 R8 2.54093 -0.00000 0.00000 0.00000 0.00000 2.54093 R9 2.72097 0.00000 0.00000 -0.00000 -0.00000 2.72097 R10 2.49165 0.00000 0.00000 0.00000 0.00000 2.49165 R11 2.56303 0.00000 0.00000 0.00000 0.00000 2.56303 R12 2.48691 -0.00000 0.00000 -0.00000 -0.00000 2.48691 R13 2.45779 0.00000 0.00000 0.00000 0.00000 2.45779 R14 2.60049 -0.00000 0.00000 -0.00000 -0.00000 2.60049 R15 2.18994 0.00000 0.00000 0.00000 0.00000 2.18994 R16 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R17 2.03596 -0.00000 0.00000 -0.00000 -0.00000 2.03596 R18 2.92436 -0.00000 0.00000 0.00000 0.00000 2.92436 R19 2.05397 -0.00000 0.00000 -0.00000 -0.00000 2.05397 R20 2.05527 0.00000 0.00000 0.00000 0.00000 2.05527 R21 2.95011 0.00000 0.00000 0.00000 0.00000 2.95011 R22 2.86655 -0.00000 0.00000 0.00000 0.00000 2.86655 R23 2.88940 0.00000 0.00000 -0.00000 -0.00000 2.88940 R24 2.83308 -0.00000 0.00000 -0.00000 -0.00000 2.83308 R25 2.06002 -0.00000 0.00000 -0.00000 -0.00000 2.06002 R26 2.05621 0.00000 0.00000 -0.00000 -0.00000 2.05621 R27 2.05719 -0.00000 0.00000 -0.00000 -0.00000 2.05719 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58350 -0.00000 0.00000 -0.00000 -0.00000 2.58350 R30 2.03345 0.00000 0.00000 0.00000 0.00000 2.03345 R31 2.77062 -0.00000 0.00000 -0.00000 -0.00000 2.77062 R32 2.69818 -0.00000 0.00000 -0.00000 -0.00000 2.69818 R33 2.64210 -0.00000 0.00000 -0.00000 -0.00000 2.64210 R34 2.64100 -0.00000 0.00000 -0.00000 -0.00000 2.64100 R35 2.61008 -0.00000 0.00000 0.00000 0.00000 2.61008 R36 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 R37 2.64216 -0.00000 0.00000 -0.00000 -0.00000 2.64216 R38 2.04139 -0.00000 0.00000 -0.00000 -0.00000 2.04139 R39 2.63992 -0.00000 0.00000 0.00000 0.00000 2.63992 R40 2.61246 -0.00000 0.00000 -0.00000 -0.00000 2.61246 R41 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R42 2.04052 -0.00000 0.00000 0.00000 0.00000 2.04052 R43 2.62831 -0.00000 0.00000 -0.00000 -0.00000 2.62831 R44 2.62607 -0.00000 0.00000 0.00000 0.00000 2.62607 R45 2.61276 -0.00000 0.00000 0.00000 0.00000 2.61276 R46 2.03734 -0.00000 0.00000 0.00000 0.00000 2.03734 R47 2.61238 -0.00000 0.00000 -0.00000 -0.00000 2.61238 R48 2.62243 0.00000 0.00000 0.00000 0.00000 2.62243 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60803 -0.00000 0.00000 -0.00000 -0.00000 2.60803 R51 2.04075 -0.00000 0.00000 -0.00000 -0.00000 2.04075 A1 1.56128 -0.00000 0.00000 0.00000 0.00000 1.56128 A2 1.86094 -0.00000 0.00000 0.00000 0.00000 1.86094 A3 1.91584 0.00000 0.00000 0.00000 0.00000 1.91584 A4 2.12337 0.00000 0.00000 0.00000 0.00000 2.12337 A5 2.24138 -0.00000 0.00000 -0.00000 -0.00000 2.24138 A6 1.78269 -0.00000 0.00000 -0.00000 -0.00000 1.78269 A7 1.78443 0.00000 0.00000 0.00000 0.00000 1.78443 A8 1.95915 0.00000 0.00000 -0.00000 -0.00000 1.95915 A9 2.01394 -0.00000 0.00000 0.00000 0.00000 2.01394 A10 2.12032 0.00000 0.00000 -0.00000 -0.00000 2.12032 A11 2.14890 0.00000 0.00000 0.00000 0.00000 2.14890 A12 1.92785 0.00000 0.00000 -0.00000 -0.00000 1.92785 A13 2.13772 0.00000 0.00000 0.00000 0.00000 2.13772 A14 2.21756 -0.00000 0.00000 -0.00000 -0.00000 2.21756 A15 1.97336 0.00000 0.00000 0.00000 0.00000 1.97336 A16 1.88252 -0.00000 0.00000 -0.00000 -0.00000 1.88252 A17 1.88178 -0.00000 0.00000 0.00000 0.00000 1.88178 A18 1.92858 -0.00000 0.00000 -0.00000 -0.00000 1.92858 A19 1.89594 -0.00000 0.00000 -0.00000 -0.00000 1.89594 A20 1.90001 0.00000 0.00000 -0.00000 -0.00000 1.90001 A21 1.91750 0.00000 0.00000 0.00000 0.00000 1.91750 A22 1.92777 0.00000 0.00000 -0.00000 -0.00000 1.92777 A23 1.86460 -0.00000 0.00000 0.00000 0.00000 1.86460 A24 1.90196 -0.00000 0.00000 -0.00000 -0.00000 1.90196 A25 1.93874 0.00000 0.00000 -0.00000 -0.00000 1.93874 A26 1.91326 0.00000 0.00000 0.00000 0.00000 1.91326 A27 1.93988 0.00000 0.00000 0.00000 0.00000 1.93988 A28 1.91813 -0.00000 0.00000 -0.00000 -0.00000 1.91813 A29 1.87935 -0.00000 0.00000 0.00000 0.00000 1.87935 A30 1.91655 0.00000 0.00000 0.00000 0.00000 1.91655 A31 1.91307 -0.00000 0.00000 0.00000 0.00000 1.91307 A32 1.89601 -0.00000 0.00000 0.00000 0.00000 1.89601 A33 1.91589 -0.00000 0.00000 0.00000 0.00000 1.91589 A34 1.92905 -0.00000 0.00000 -0.00000 -0.00000 1.92905 A35 1.92775 0.00000 0.00000 0.00000 0.00000 1.92775 A36 1.89987 0.00000 0.00000 0.00000 0.00000 1.89987 A37 1.89542 -0.00000 0.00000 -0.00000 -0.00000 1.89542 A38 1.89522 0.00000 0.00000 0.00000 0.00000 1.89522 A39 1.98525 -0.00000 0.00000 0.00000 0.00000 1.98525 A40 2.14614 0.00000 0.00000 0.00000 0.00000 2.14614 A41 2.15178 0.00000 0.00000 -0.00000 -0.00000 2.15178 A42 1.92914 0.00000 0.00000 -0.00000 -0.00000 1.92914 A43 2.10859 -0.00000 0.00000 0.00000 0.00000 2.10859 A44 2.24521 -0.00000 0.00000 -0.00000 -0.00000 2.24521 A45 1.98991 -0.00000 0.00000 0.00000 0.00000 1.98991 A46 2.08527 0.00000 0.00000 0.00000 0.00000 2.08527 A47 2.20796 0.00000 0.00000 -0.00000 -0.00000 2.20796 A48 2.11620 -0.00000 0.00000 -0.00000 -0.00000 2.11620 A49 2.09149 0.00000 0.00000 -0.00000 -0.00000 2.09149 A50 2.07549 -0.00000 0.00000 0.00000 0.00000 2.07549 A51 2.10841 -0.00000 0.00000 -0.00000 -0.00000 2.10840 A52 2.09659 0.00000 0.00000 -0.00000 -0.00000 2.09659 A53 2.07806 -0.00000 0.00000 0.00000 0.00000 2.07806 A54 2.09106 -0.00000 0.00000 -0.00000 -0.00000 2.09106 A55 2.10181 0.00000 0.00000 0.00000 0.00000 2.10181 A56 2.09028 0.00000 0.00000 0.00000 0.00000 2.09028 A57 2.09400 -0.00000 0.00000 -0.00000 -0.00000 2.09400 A58 2.09695 -0.00000 0.00000 -0.00000 -0.00000 2.09695 A59 2.09222 0.00000 0.00000 0.00000 0.00000 2.09223 A60 2.09169 0.00000 0.00000 -0.00000 -0.00000 2.09169 A61 2.09049 -0.00000 0.00000 -0.00000 -0.00000 2.09049 A62 2.10100 0.00000 0.00000 0.00000 0.00000 2.10100 A63 2.10747 0.00000 0.00000 -0.00000 -0.00000 2.10747 A64 2.08015 -0.00000 0.00000 -0.00000 -0.00000 2.08015 A65 2.09555 -0.00000 0.00000 0.00000 0.00000 2.09555 A66 2.10180 0.00000 0.00000 0.00000 0.00000 2.10181 A67 2.13590 -0.00000 0.00000 -0.00000 -0.00000 2.13590 A68 2.04547 0.00000 0.00000 0.00000 0.00000 2.04547 A69 2.08975 -0.00000 0.00000 -0.00000 -0.00000 2.08975 A70 2.08893 0.00000 0.00000 -0.00000 -0.00000 2.08893 A71 2.10449 0.00000 0.00000 0.00000 0.00000 2.10449 A72 2.07042 0.00000 0.00000 0.00000 0.00000 2.07042 A73 2.07429 -0.00000 0.00000 0.00000 0.00000 2.07429 A74 2.13847 0.00000 0.00000 -0.00000 -0.00000 2.13847 A75 2.06400 -0.00000 0.00000 0.00000 0.00000 2.06400 A76 2.09697 0.00000 0.00000 -0.00000 -0.00000 2.09697 A77 2.12219 0.00000 0.00000 0.00000 0.00000 2.12219 A78 2.07743 -0.00000 0.00000 -0.00000 -0.00000 2.07743 A79 2.12314 0.00000 0.00000 0.00000 0.00000 2.12314 A80 2.08261 0.00000 0.00000 0.00000 0.00000 2.08261 A81 2.07537 -0.00000 0.00000 -0.00000 -0.00000 2.07537 A82 2.05636 0.00000 0.00000 -0.00000 -0.00000 2.05636 A83 2.15123 0.00000 0.00000 0.00000 0.00000 2.15123 A84 3.14006 0.00000 0.00000 0.00000 0.00000 3.14006 A85 3.14322 0.00000 0.00000 0.00000 0.00000 3.14322 D1 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00011 D2 3.13485 0.00000 0.00000 0.00001 0.00001 3.13486 D3 0.00582 -0.00000 0.00000 -0.00000 -0.00000 0.00582 D4 -3.11403 -0.00000 0.00000 0.00000 0.00000 -3.11403 D5 1.19292 -0.00000 0.00000 0.00000 0.00000 1.19293 D6 -0.90578 0.00000 0.00000 0.00000 0.00000 -0.90578 D7 -2.98556 -0.00000 0.00000 0.00000 0.00000 -2.98556 D8 0.00637 -0.00000 0.00000 -0.00000 -0.00000 0.00637 D9 3.07665 0.00000 0.00000 -0.00000 -0.00000 3.07665 D10 -0.00848 -0.00000 0.00000 -0.00000 -0.00000 -0.00848 D11 -3.13962 0.00000 0.00000 -0.00000 -0.00000 -3.13962 D12 -3.07259 -0.00000 0.00000 0.00000 0.00000 -3.07259 D13 0.07945 -0.00000 0.00000 0.00000 0.00000 0.07945 D14 -1.38410 -0.00000 0.00000 0.00000 0.00000 -1.38410 D15 2.76128 -0.00000 0.00000 0.00000 0.00000 2.76128 D16 0.71209 0.00000 0.00000 0.00000 0.00000 0.71209 D17 1.67181 -0.00000 0.00000 0.00000 0.00000 1.67181 D18 -0.46600 0.00000 0.00000 0.00000 0.00000 -0.46600 D19 -2.51518 0.00000 0.00000 0.00000 0.00000 -2.51518 D20 -0.00246 0.00000 0.00000 0.00000 0.00000 -0.00246 D21 3.13093 -0.00000 0.00000 -0.00000 -0.00000 3.13092 D22 -0.00238 -0.00000 0.00000 -0.00000 -0.00000 -0.00238 D23 -3.13562 0.00000 0.00000 0.00000 0.00000 -3.13562 D24 0.00638 0.00000 0.00000 0.00000 0.00000 0.00638 D25 3.13693 -0.00000 0.00000 0.00000 0.00000 3.13693 D26 -0.00567 -0.00000 0.00000 -0.00000 -0.00000 -0.00567 D27 -3.14060 -0.00000 0.00000 -0.00001 -0.00001 -3.14061 D28 0.01041 -0.00000 0.00000 0.00000 0.00000 0.01041 D29 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D30 1.22801 0.00000 0.00000 0.00000 0.00000 1.22802 D31 -2.94089 0.00000 0.00000 0.00000 0.00000 -2.94089 D32 -0.83127 0.00000 0.00000 0.00000 0.00000 -0.83127 D33 -2.94327 0.00000 0.00000 0.00000 0.00000 -2.94326 D34 -0.82899 0.00000 0.00000 0.00000 0.00000 -0.82898 D35 1.28064 0.00000 0.00000 0.00000 0.00000 1.28064 D36 -0.86007 0.00000 0.00000 0.00000 0.00000 -0.86007 D37 1.25421 0.00000 0.00000 0.00000 0.00000 1.25422 D38 -2.91935 -0.00000 0.00000 0.00000 0.00000 -2.91935 D39 -0.96851 -0.00000 0.00000 0.00000 0.00000 -0.96851 D40 1.15674 0.00000 0.00000 0.00000 0.00000 1.15675 D41 -3.06405 -0.00000 0.00000 0.00000 0.00000 -3.06405 D42 -3.07651 -0.00000 0.00000 0.00000 0.00000 -3.07651 D43 -0.95125 0.00000 0.00000 0.00000 0.00000 -0.95125 D44 1.11114 -0.00000 0.00000 0.00000 0.00000 1.11114 D45 1.08151 0.00000 0.00000 0.00000 0.00000 1.08152 D46 -3.07641 0.00000 0.00000 0.00000 0.00000 -3.07641 D47 -1.01402 -0.00000 0.00000 0.00000 0.00000 -1.01402 D48 0.07373 -0.00000 0.00000 -0.00000 -0.00000 0.07373 D49 -3.07216 0.00000 0.00000 -0.00000 -0.00000 -3.07216 D50 2.16480 0.00000 0.00000 -0.00000 -0.00000 2.16480 D51 -0.98109 0.00000 0.00000 -0.00000 -0.00000 -0.98109 D52 -2.01543 -0.00000 0.00000 -0.00000 -0.00000 -2.01543 D53 1.12187 -0.00000 0.00000 -0.00000 -0.00000 1.12187 D54 1.01590 0.00000 0.00000 0.00000 0.00000 1.01591 D55 3.11179 0.00000 0.00000 0.00000 0.00000 3.11180 D56 -1.07365 0.00000 0.00000 0.00000 0.00000 -1.07365 D57 -1.11028 0.00000 0.00000 0.00000 0.00000 -1.11027 D58 0.98561 0.00000 0.00000 0.00000 0.00000 0.98562 D59 3.08336 0.00000 0.00000 0.00000 0.00000 3.08336 D60 3.09132 -0.00000 0.00000 0.00000 0.00000 3.09133 D61 -1.09597 -0.00000 0.00000 0.00000 0.00000 -1.09597 D62 1.00177 -0.00000 0.00000 0.00000 0.00000 1.00177 D63 2.29778 -0.00000 0.00000 -0.00002 -0.00002 2.29777 D64 -0.85107 -0.00000 0.00000 -0.00001 -0.00001 -0.85108 D65 -1.84629 -0.00000 0.00000 -0.00002 -0.00002 -1.84631 D66 1.28804 -0.00000 0.00000 -0.00001 -0.00001 1.28803 D67 0.24572 -0.00000 0.00000 -0.00002 -0.00002 0.24570 D68 -2.90313 -0.00000 0.00000 -0.00001 -0.00001 -2.90315 D69 -0.01030 0.00000 0.00000 -0.00000 -0.00000 -0.01030 D70 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D71 3.10739 -0.00000 0.00000 -0.00000 -0.00000 3.10738 D72 -0.02335 -0.00000 0.00000 -0.00000 -0.00000 -0.02336 D73 2.90729 -0.00000 0.00000 -0.00004 -0.00004 2.90725 D74 -0.23431 -0.00000 0.00000 -0.00004 -0.00004 -0.23435 D75 -0.24569 -0.00000 0.00000 -0.00004 -0.00004 -0.24573 D76 2.89590 -0.00000 0.00000 -0.00004 -0.00004 2.89586 D77 3.13284 -0.00000 0.00000 -0.00000 -0.00000 3.13284 D78 -0.02646 -0.00000 0.00000 -0.00000 -0.00000 -0.02647 D79 -0.00874 0.00000 0.00000 -0.00000 -0.00000 -0.00875 D80 3.11514 -0.00000 0.00000 -0.00000 -0.00000 3.11513 D81 -3.13592 0.00000 0.00000 0.00000 0.00000 -3.13592 D82 -0.00167 -0.00000 0.00000 0.00000 0.00000 -0.00167 D83 0.00567 0.00000 0.00000 0.00000 0.00000 0.00567 D84 3.13991 -0.00000 0.00000 0.00000 0.00000 3.13991 D85 0.00561 -0.00000 0.00000 0.00000 0.00000 0.00561 D86 3.13846 -0.00000 0.00000 -0.00000 -0.00000 3.13846 D87 -3.11845 -0.00000 0.00000 0.00000 0.00000 -3.11845 D88 0.01439 0.00000 0.00000 0.00000 0.00000 0.01439 D89 3.13984 0.00000 0.00000 0.00000 0.00000 3.13984 D90 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D91 0.00693 0.00000 0.00000 0.00000 0.00000 0.00694 D92 -3.13223 0.00000 0.00000 0.00000 0.00000 -3.13223 D93 3.14032 0.00000 0.00000 -0.00000 -0.00000 3.14032 D94 0.00122 0.00000 0.00000 0.00000 0.00000 0.00122 D95 -0.00370 0.00000 0.00000 -0.00000 -0.00000 -0.00370 D96 3.14038 0.00000 0.00000 -0.00000 -0.00000 3.14038 D97 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D98 -3.13370 0.00000 0.00000 -0.00000 -0.00000 -3.13370 D99 3.13956 -0.00000 0.00000 -0.00000 -0.00000 3.13956 D100 0.00539 0.00000 0.00000 -0.00000 -0.00000 0.00539 D101 3.13400 0.00000 0.00000 0.00000 0.00000 3.13400 D102 -0.01415 0.00000 0.00000 0.00000 0.00000 -0.01415 D103 -0.00351 0.00000 0.00000 -0.00000 -0.00000 -0.00351 D104 3.13152 -0.00000 0.00000 -0.00000 -0.00000 3.13152 D105 0.03077 -0.00000 0.00000 -0.00000 -0.00000 0.03077 D106 -3.13430 -0.00000 0.00000 -0.00000 -0.00000 -3.13430 D107 -3.11498 0.00000 0.00000 0.00000 0.00000 -3.11498 D108 0.00313 -0.00000 0.00000 0.00000 0.00000 0.00313 D109 -3.14026 -0.00000 0.00000 0.00000 0.00000 -3.14026 D110 -0.00066 -0.00000 0.00000 0.00000 0.00000 -0.00066 D111 0.00795 0.00000 0.00000 0.00000 0.00000 0.00795 D112 -3.13564 0.00000 0.00000 0.00000 0.00000 -3.13564 D113 -3.13826 0.00000 0.00000 0.00000 0.00000 -3.13826 D114 -0.00363 0.00000 0.00000 -0.00000 -0.00000 -0.00363 D115 0.00534 0.00000 0.00000 -0.00000 -0.00000 0.00534 D116 3.13996 -0.00000 0.00000 -0.00000 -0.00000 3.13996 D117 -0.00564 0.00000 0.00000 0.00000 0.00000 -0.00564 D118 3.13151 0.00000 0.00000 -0.00000 -0.00000 3.13151 D119 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D120 -0.00302 0.00000 0.00000 -0.00000 -0.00000 -0.00302 D121 3.11986 -0.00000 0.00000 -0.00000 -0.00000 3.11986 D122 0.00151 -0.00000 0.00000 0.00000 0.00000 0.00151 D123 -0.01739 -0.00000 0.00000 -0.00000 -0.00000 -0.01739 D124 -3.13574 -0.00000 0.00000 0.00000 0.00000 -3.13574 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000196 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-9.120105D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901140 8.086296 6.690735 2 9 0 -1.728375 11.014370 3.034125 3 9 0 2.309249 9.219961 -0.088449 4 8 0 1.183031 8.321565 4.465793 5 7 0 1.082088 11.276542 4.991514 6 7 0 2.353288 11.065683 5.388071 7 7 0 2.189082 12.999856 4.228914 8 7 0 -0.473188 7.322529 6.508625 9 7 0 3.562744 4.012968 12.045124 10 6 0 2.973025 12.125812 4.907900 11 6 0 1.006441 12.426905 4.299486 12 6 0 0.044180 10.308587 5.234527 13 6 0 0.064052 9.132851 4.228537 14 6 0 -1.251561 8.307410 4.386439 15 6 0 -1.243517 7.077570 3.477985 16 6 0 -1.419504 7.883117 5.814506 17 6 0 -2.169779 7.365912 8.062216 18 6 0 -0.873563 7.026032 7.791393 19 6 0 2.812851 4.525953 11.325764 20 6 0 0.072008 6.389150 8.713279 21 6 0 -0.186701 6.321802 10.085620 22 6 0 0.705748 5.710530 10.944444 23 6 0 1.886734 5.156811 10.440905 24 6 0 2.159028 5.224945 9.072407 25 6 0 1.257253 5.835877 8.221085 26 6 0 0.181204 9.636756 2.802573 27 6 0 1.215639 9.197581 1.983114 28 6 0 1.303593 9.659270 0.682836 29 6 0 0.394447 10.553042 0.148339 30 6 0 -0.638783 11.002661 0.958324 31 6 0 -0.723226 10.538851 2.255418 32 1 0 4.028599 12.277147 5.059661 33 1 0 0.081353 12.794393 3.887272 34 1 0 1.035055 7.887701 5.321172 35 1 0 -2.084291 8.956760 4.115786 36 1 0 -2.728234 7.215796 8.969679 37 1 0 -1.085668 6.764944 10.490651 38 1 0 0.501095 5.664507 12.004139 39 1 0 3.072548 4.797565 8.685228 40 1 0 1.460678 5.884096 7.161719 41 1 0 1.945501 8.504580 2.369607 42 1 0 0.500688 10.889593 -0.871966 43 1 0 -1.373831 11.707982 0.599931 44 1 0 -0.910531 10.826665 5.195703 45 1 0 0.187951 9.910933 6.236566 46 1 0 -0.383963 6.452755 3.711923 47 1 0 -2.151496 6.493583 3.618070 48 1 0 -1.181163 7.376817 2.433266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829057 0.000000 3 F 8.625004 5.410432 0.000000 4 O 4.656841 4.216297 4.776673 0.000000 5 N 5.378766 3.434940 5.616180 3.003075 0.000000 6 N 6.179214 4.712077 5.779351 3.122544 1.348209 7 N 7.490928 4.551500 5.739483 4.791102 2.185591 8 N 2.551755 5.222771 7.406996 2.813236 4.511621 9 N 9.329698 12.578301 13.263017 9.037328 10.424325 10 C 7.348606 5.181650 5.817909 4.227508 2.074583 11 C 6.310954 3.328004 5.588897 4.112500 1.344604 12 C 3.966614 2.912362 5.886401 2.415820 1.439876 13 C 3.993752 2.859988 4.866710 1.402351 2.492778 14 C 2.842495 3.063289 5.791092 2.435926 3.824628 15 C 3.753266 3.991302 5.470963 2.900246 5.032949 16 C 1.733293 4.198890 7.108842 2.963858 4.295418 17 C 1.713126 6.227984 9.483277 5.008879 5.941118 18 C 2.539030 6.266510 8.776989 4.119175 5.452589 19 C 8.173691 11.466192 12.351987 8.007632 9.417468 20 C 3.976254 7.542336 9.512579 4.796846 6.225624 21 C 4.691147 8.609329 10.869259 6.120268 7.218670 22 C 6.062008 9.829996 11.688116 7.001301 8.158400 23 C 6.750510 10.111400 11.294025 6.798002 8.233737 24 C 6.282117 9.224435 9.995199 5.635825 7.378029 25 C 4.969768 7.914248 9.033664 4.504040 6.329427 26 C 5.198324 2.365994 3.613904 2.345141 2.879575 27 C 6.351733 3.615600 2.342618 2.632900 3.659287 28 C 7.499925 4.069113 1.341349 4.014318 4.607531 29 C 7.729726 3.612056 2.345132 4.923592 4.944961 30 C 6.817916 2.344418 3.600646 4.775942 4.393522 31 C 5.516373 1.357507 4.053282 3.665506 3.359995 32 H 8.261048 6.232187 6.229413 4.908825 3.112520 33 H 6.238658 2.677958 5.791929 4.642690 2.127133 34 H 4.172382 4.758486 5.715111 0.970468 3.405162 35 H 2.838189 2.351686 6.086711 3.346844 4.021721 36 H 2.445661 7.117563 10.556638 6.066771 6.843538 37 H 4.413759 8.606421 11.378485 6.623366 7.436006 38 H 6.758145 10.679547 12.733474 8.021948 9.000521 39 H 7.104836 9.676388 9.854827 5.813130 7.718976 40 H 4.908865 7.316201 8.025772 3.645046 5.825082 41 H 6.506691 4.498666 2.585754 2.238046 3.911988 42 H 8.753591 4.499093 2.583111 5.962552 5.904926 43 H 7.248943 2.555797 4.497688 5.740231 5.050117 44 H 3.702332 2.318733 6.393023 3.345339 2.052952 45 H 3.616359 3.891723 6.706949 2.579130 2.052930 46 H 4.228233 4.803664 5.417901 2.552693 5.201498 47 H 3.541183 4.577941 6.408562 3.896053 5.934569 48 H 4.646259 3.727233 4.683930 3.257780 5.184090 6 7 8 9 10 6 N 0.000000 7 N 2.260892 0.000000 8 N 4.822428 6.672092 0.000000 9 N 9.773430 11.989338 7.608860 0.000000 10 C 1.318526 1.356297 6.124560 10.821551 0.000000 11 C 2.202711 1.316014 5.755367 11.718529 2.080451 12 C 2.434902 3.585358 3.287482 9.919644 3.462243 13 C 3.212625 4.412424 2.960522 9.977628 4.228649 14 C 4.648255 5.820816 2.465670 10.013751 5.718325 15 C 5.700042 6.886226 3.136589 10.290180 6.731168 16 C 4.954244 6.458872 1.300605 8.866873 6.173873 17 C 6.426313 8.089203 2.300859 7.743876 7.684712 18 C 5.701518 7.599844 1.376120 6.844969 7.008462 19 C 8.845081 11.070745 6.467126 1.158867 9.948491 20 C 6.175047 8.263956 2.455389 5.378909 7.470348 21 C 7.143034 9.194660 3.725376 4.819617 8.395189 22 C 7.890839 10.021622 4.864661 3.500806 9.095947 23 C 7.788683 10.009676 5.071724 2.586678 8.964438 24 C 6.908422 9.160217 4.231004 3.503762 8.101091 25 C 6.047986 8.253989 2.852557 4.823023 7.313300 26 C 3.666684 4.168508 4.417997 11.335190 4.292093 27 C 4.046947 4.522002 5.181525 11.559980 4.496366 28 C 5.021861 4.951593 6.523582 12.887438 5.169332 29 C 5.617352 5.085145 7.186253 13.940737 5.637028 30 C 5.345944 4.762601 6.661579 13.763203 5.468618 31 C 4.422217 4.293340 5.338260 12.521782 4.818337 32 H 2.093362 2.143891 6.849367 10.830991 1.077111 33 H 3.225294 2.145101 6.092644 12.481348 3.138543 34 H 3.441189 5.353404 2.001065 8.161758 4.678472 35 H 5.075270 5.883973 3.315425 10.918080 6.020530 36 H 7.312416 8.950431 3.339673 7.700186 8.550478 37 H 7.507270 9.423772 4.067255 5.621164 8.739508 38 H 8.739318 10.821773 5.822279 3.478930 9.910374 39 H 7.118840 9.376397 4.866753 3.484937 8.245078 40 H 5.549002 7.730845 2.497089 5.636261 6.806314 41 H 3.979530 4.870714 4.937486 10.789146 4.540050 42 H 6.530788 5.772595 8.255029 14.950430 6.406835 43 H 6.101659 5.247171 7.413233 14.648394 6.134194 44 H 3.278208 3.907051 3.767493 10.646653 4.105195 45 H 2.596551 4.192450 2.685323 8.939494 3.798379 46 H 5.619708 7.053536 2.930189 9.537887 6.699500 47 H 6.658084 7.845084 3.443716 10.479562 7.723107 48 H 5.901775 6.797166 4.136753 11.234230 6.777465 11 12 13 14 15 11 C 0.000000 12 C 2.507492 0.000000 13 C 3.426941 1.547503 0.000000 14 C 4.698550 2.530397 1.561129 0.000000 15 C 5.861105 3.896547 2.548969 1.529006 0.000000 16 C 5.369032 2.891653 2.505608 1.499202 2.477743 17 C 7.061173 4.642928 4.775894 3.903956 4.685753 18 C 6.700542 4.260867 4.244025 3.657666 4.329551 19 C 10.726450 8.843504 8.896630 8.886680 9.195244 20 C 7.537189 5.240656 5.257458 4.914580 5.441768 21 C 8.495600 6.283381 6.501561 6.128395 6.734159 22 C 9.452808 7.360907 7.564883 7.319991 7.836865 23 C 9.557521 7.552627 7.597669 7.512105 7.872105 24 C 8.716505 6.711581 6.566866 6.564450 6.804932 25 C 7.673558 5.513276 5.313587 5.206451 5.503877 26 C 3.272108 2.526763 1.516911 2.515673 3.005902 27 C 3.979682 3.630198 2.524335 3.557450 3.574428 28 C 4.563798 4.767140 3.792832 4.698193 4.578842 29 C 4.595423 5.104091 4.332911 5.070867 5.084129 30 C 3.987304 4.385669 3.832032 4.403618 4.703268 31 C 3.276386 3.084967 2.547517 3.130450 3.707538 32 H 3.119893 4.447628 5.127865 6.640191 7.571823 33 H 1.077384 2.827669 3.677452 4.707319 5.882590 34 H 4.652852 2.617256 1.920181 2.505693 3.040649 35 H 4.650621 2.758515 2.158494 1.090113 2.155236 36 H 7.931845 5.585965 5.826697 4.937436 5.690536 37 H 8.646690 6.439006 6.792857 6.298263 7.021406 38 H 10.263872 8.222159 8.525279 8.251429 8.816786 39 H 9.039378 7.172846 6.907086 7.035376 7.137382 40 H 7.155910 5.029578 4.594401 4.575026 4.723024 41 H 4.471118 3.882941 2.718491 3.785194 3.665337 42 H 5.418766 6.151034 5.412202 6.114644 6.041179 43 H 4.457493 5.044655 4.676066 5.090824 5.453520 44 H 2.653065 1.086915 2.180419 2.667931 4.137287 45 H 3.279073 1.087603 2.157068 2.840150 4.205570 46 H 6.161892 4.167622 2.765958 2.155793 1.088097 47 H 6.755828 4.689156 3.499580 2.165697 1.088619 48 H 5.811348 4.236013 2.803072 2.164681 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.425410 0.000000 18 C 2.222774 1.367128 0.000000 19 C 7.717339 6.598691 5.686108 0.000000 20 C 3.586004 2.530525 1.466151 4.220047 0.000000 21 C 4.711679 3.019426 2.496237 3.709493 1.398137 22 C 5.962641 4.395018 3.763841 2.447143 2.416661 23 C 6.306148 5.195535 4.258302 1.427813 2.792236 24 C 5.521384 4.933842 3.752536 2.448201 2.416609 25 C 4.140995 3.756434 2.478202 3.711443 1.397559 26 C 3.835265 6.192552 5.728590 10.280596 6.745021 27 C 4.832325 7.195245 6.543432 10.566943 7.381754 28 C 6.074867 8.472252 7.887048 11.912208 8.757768 29 C 6.521071 8.908563 8.512574 12.927076 9.528911 30 C 5.824396 8.126203 7.909459 12.702178 9.051466 31 C 4.494979 6.773401 6.558164 11.442463 7.717278 32 H 7.039824 8.459046 7.685556 10.041070 7.979476 33 H 5.485202 7.208756 7.030507 11.452482 8.019824 34 H 2.503649 4.249300 3.238409 7.107533 3.831384 35 H 2.116673 4.255869 4.324773 9.777414 5.690272 36 H 3.480404 1.076056 2.205487 6.594696 2.930945 37 H 4.819552 2.726492 2.720137 4.572630 2.154179 38 H 6.849998 5.056392 4.635802 2.664717 3.396907 39 H 6.159561 5.870822 4.619178 2.667142 3.396641 40 H 3.755863 4.023293 2.673796 4.583906 2.142620 41 H 4.855595 7.116030 6.287209 9.838420 6.944580 42 H 7.578585 9.968316 9.584856 13.950864 10.597862 43 H 6.467107 8.670225 8.595816 13.570310 9.808508 44 H 3.050647 4.666842 4.602584 9.546737 5.747196 45 H 2.621848 3.920334 3.444845 7.860537 4.307030 46 H 2.745749 4.790412 4.148546 8.479549 5.022501 47 H 2.700176 4.528987 4.396958 9.376825 5.560219 48 H 3.427234 5.715116 5.378401 10.156578 6.479544 21 22 23 24 25 21 C 0.000000 22 C 1.381194 0.000000 23 C 2.404696 1.398172 0.000000 24 C 2.780673 2.419161 1.396987 0.000000 25 C 2.407824 2.781466 2.405197 1.382456 0.000000 26 C 8.010434 9.054306 9.017918 7.917492 6.705583 27 C 8.711330 9.629379 9.397468 8.181069 7.086259 28 C 10.088212 11.011383 10.762532 9.527849 8.452555 29 C 10.816223 11.836499 11.716788 10.542360 9.389638 30 C 10.267539 11.381433 11.422414 10.346405 9.112536 31 C 8.909738 10.042600 10.138069 9.111330 7.850443 32 H 8.859749 9.422976 9.178484 8.326523 7.691874 33 H 8.965814 10.018716 10.224587 9.407386 8.281644 34 H 5.161850 6.039015 5.864706 4.735541 3.559333 35 H 6.795791 8.059336 8.379486 7.516668 6.144861 36 H 2.916151 4.237659 5.263255 5.278198 4.283536 37 H 1.081002 2.127648 3.379902 3.861485 3.391662 38 H 2.141451 1.080256 2.149756 3.396617 3.861688 39 H 3.860971 3.396955 2.148863 1.080315 2.142152 40 H 3.384470 3.861224 3.385783 2.138434 1.079798 41 H 8.297449 9.103380 8.738241 7.465194 6.468034 42 H 11.891422 12.903189 12.758015 11.564120 10.430533 43 H 10.972626 12.136846 12.263518 11.238048 9.974278 44 H 6.687975 7.863537 8.214869 7.471967 6.225768 45 H 5.276120 6.330530 6.569932 5.821136 4.657017 46 H 6.378093 7.351716 7.219053 6.058804 4.838044 47 H 6.761592 7.902707 8.040232 7.066813 5.765405 48 H 7.788487 8.875646 8.857917 7.737288 6.466778 26 27 28 29 30 26 C 0.000000 27 C 1.390842 0.000000 28 C 2.398655 1.382612 0.000000 29 C 2.816027 2.424465 1.382412 0.000000 30 C 2.437074 2.783414 2.377692 1.387731 0.000000 31 C 1.389658 2.373258 2.711950 2.385199 1.380110 32 H 5.183488 5.182819 5.782347 6.348282 6.342692 33 H 3.340241 4.224864 4.646642 4.370503 3.508224 34 H 3.183017 3.590408 4.972397 5.854282 5.615974 35 H 2.705437 3.936473 4.874055 4.942963 4.030480 36 H 7.235958 8.264000 9.534043 9.935008 9.104283 37 H 8.304144 9.142861 10.501377 11.113228 10.441418 38 H 10.027457 10.649606 12.032208 12.824551 12.320927 39 H 8.147593 8.229616 9.529095 10.638431 10.582166 40 H 5.892509 6.152818 7.500169 8.492550 8.312013 41 H 2.140566 1.078112 2.142557 3.396468 3.861432 42 H 3.895370 3.394929 2.139103 1.079619 2.158967 43 H 3.399962 3.862728 3.372343 2.159775 1.079916 44 H 2.887012 4.182731 5.160535 5.220509 4.249730 45 H 3.444927 4.433606 5.670265 6.125475 5.452999 46 H 3.359196 3.616846 4.722811 5.487933 5.324368 47 H 3.998258 4.617606 5.529449 5.916085 5.449251 48 H 2.664537 3.043432 3.801001 4.218037 3.951756 31 32 33 34 35 31 C 0.000000 32 H 5.784919 0.000000 33 H 2.897889 4.150035 0.000000 34 H 4.418031 5.319486 5.200120 0.000000 35 H 2.795796 7.020206 4.412444 3.510863 0.000000 36 H 7.755260 9.303780 8.052664 5.284450 5.196721 37 H 9.066024 9.275546 9.017806 5.699259 6.814706 38 H 10.967942 10.217439 10.811799 7.063267 8.930244 39 H 9.418743 8.366775 9.793717 5.001719 8.048086 40 H 7.106896 7.203053 7.770248 2.753761 5.593369 41 H 3.357589 5.080153 4.917403 3.149792 4.415068 42 H 3.376613 7.039578 5.143388 6.903033 5.941012 43 H 2.128565 7.028470 3.755590 6.533559 4.520532 44 H 2.960269 5.149506 2.562768 3.526834 2.457738 45 H 4.132077 4.662044 3.720872 2.376762 3.251344 46 H 4.351171 7.430386 6.361104 2.581156 3.053565 47 H 4.501219 8.586115 6.690164 3.872755 2.513858 48 H 3.199968 7.619239 5.749627 3.675952 2.478453 36 37 38 39 40 36 H 0.000000 37 H 2.283560 0.000000 38 H 4.694998 2.453451 0.000000 39 H 6.291091 4.941750 4.287088 0.000000 40 H 4.752802 4.282704 4.941462 2.469768 0.000000 41 H 8.189366 8.841135 10.147735 7.409404 5.483277 42 H 10.990028 12.191731 13.895884 11.621842 9.514025 43 H 9.595146 11.060877 13.042043 11.528060 9.220040 44 H 5.530400 6.675682 8.659986 8.024447 5.823816 45 H 4.820561 5.442113 7.169037 6.361083 4.323327 46 H 5.807051 6.822096 8.376485 6.278605 3.953121 47 H 5.430833 6.960028 8.834577 7.472831 5.096736 48 H 6.718933 8.081148 9.867299 7.989595 5.618345 41 42 43 44 45 41 H 0.000000 42 H 4.275929 0.000000 43 H 4.940800 2.519933 0.000000 44 H 4.640669 6.229936 4.702391 0.000000 45 H 4.474392 7.182395 6.118840 1.768791 0.000000 46 H 3.382041 6.440511 6.187225 4.648652 4.319711 47 H 4.731612 6.820514 6.074857 4.775408 4.899777 48 H 3.324444 5.108109 4.707147 4.427838 4.770881 46 47 48 46 H 0.000000 47 H 1.770494 0.000000 48 H 1.767592 1.767883 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393428 0.0703517 0.0656439 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.7057230777 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.6659005236 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65150.chk" B after Tr= 0.000020 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= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 3.94D-15 for 3563 3314. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2358 574. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54787844 A.U. after 4 cycles NFock= 4 Conv=0.49D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000302 0.000000510 -0.000000535 2 9 0.000000963 0.000001068 0.000000257 3 9 0.000001014 0.000000759 0.000000452 4 8 0.000000111 0.000000040 0.000000084 5 7 0.000000784 -0.000000239 0.000000829 6 7 0.000000502 -0.000000380 0.000000779 7 7 0.000001562 -0.000000177 0.000001329 8 7 -0.000000479 0.000000023 -0.000000532 9 7 -0.000002197 -0.000002209 -0.000000612 10 6 0.000000963 -0.000000464 0.000001196 11 6 0.000001126 0.000000000 0.000001030 12 6 0.000000523 0.000000156 0.000000349 13 6 0.000000284 0.000000325 0.000000064 14 6 0.000000105 0.000000609 -0.000000303 15 6 -0.000000038 0.000000867 -0.000000552 16 6 -0.000000058 0.000000283 -0.000000319 17 6 -0.000000839 0.000000048 -0.000000610 18 6 -0.000000717 -0.000000170 -0.000000635 19 6 -0.000001740 -0.000002030 -0.000000410 20 6 -0.000000997 -0.000000710 -0.000000435 21 6 -0.000001258 -0.000000930 -0.000000525 22 6 -0.000001532 -0.000001350 -0.000000607 23 6 -0.000001609 -0.000001495 -0.000000498 24 6 -0.000001297 -0.000001274 -0.000000396 25 6 -0.000001101 -0.000000801 -0.000000559 26 6 0.000000664 0.000000617 0.000000278 27 6 0.000000716 0.000000558 0.000000257 28 6 0.000000983 0.000000843 0.000000430 29 6 0.000001318 0.000001171 0.000000452 30 6 0.000001304 0.000001257 0.000000381 31 6 0.000000978 0.000001002 0.000000308 32 1 0.000000950 -0.000000820 0.000001390 33 1 0.000001185 0.000000456 0.000000872 34 1 -0.000000144 -0.000000161 -0.000000027 35 1 0.000000301 0.000000914 -0.000000277 36 1 -0.000000858 -0.000000021 -0.000000767 37 1 -0.000001200 -0.000000812 -0.000000622 38 1 -0.000001699 -0.000001533 -0.000000624 39 1 -0.000001381 -0.000001391 -0.000000436 40 1 -0.000000901 -0.000000636 -0.000000438 41 1 0.000000467 0.000000291 0.000000232 42 1 0.000001534 0.000001385 0.000000565 43 1 0.000001519 0.000001520 0.000000458 44 1 0.000000571 0.000000394 0.000000336 45 1 0.000000240 -0.000000148 0.000000284 46 1 -0.000000251 0.000000574 -0.000000572 47 1 -0.000000231 0.000001019 -0.000000831 48 1 0.000000164 0.000001065 -0.000000489 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002209 RMS 0.000000861 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000204 RMS 0.000000046 Search for a local minimum. Step number 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 64 DE= -2.09D-11 DEPred=-9.12D-12 R= 2.29D+00 Trust test= 2.29D+00 RLast= 8.80D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 ITU= 1 -1 0 0 Eigenvalues --- 0.00159 0.00177 0.00304 0.00368 0.00696 Eigenvalues --- 0.00868 0.01129 0.01358 0.01697 0.01763 Eigenvalues --- 0.01836 0.01869 0.01936 0.02111 0.02125 Eigenvalues --- 0.02183 0.02192 0.02221 0.02230 0.02236 Eigenvalues --- 0.02246 0.02257 0.02267 0.02279 0.02283 Eigenvalues --- 0.02301 0.02311 0.02317 0.02334 0.02398 Eigenvalues --- 0.02501 0.02594 0.02657 0.03769 0.04553 Eigenvalues --- 0.04916 0.05015 0.05385 0.05458 0.05604 Eigenvalues --- 0.05706 0.05995 0.06449 0.06739 0.07283 Eigenvalues --- 0.07638 0.08149 0.08326 0.09527 0.12788 Eigenvalues --- 0.15542 0.15692 0.15867 0.15937 0.15990 Eigenvalues --- 0.16000 0.16000 0.16001 0.16006 0.16010 Eigenvalues --- 0.16032 0.16102 0.16256 0.16691 0.17113 Eigenvalues --- 0.19028 0.19625 0.20891 0.22056 0.22242 Eigenvalues --- 0.22706 0.23012 0.23138 0.23750 0.24061 Eigenvalues --- 0.24459 0.24635 0.24891 0.25002 0.25021 Eigenvalues --- 0.25432 0.25805 0.26026 0.26189 0.27287 Eigenvalues --- 0.29642 0.29821 0.30589 0.30974 0.32511 Eigenvalues --- 0.33743 0.34633 0.34734 0.34987 0.35052 Eigenvalues --- 0.35132 0.35276 0.35492 0.35860 0.35950 Eigenvalues --- 0.35991 0.36025 0.36036 0.36046 0.36194 Eigenvalues --- 0.36479 0.36530 0.36716 0.37296 0.38192 Eigenvalues --- 0.39243 0.41276 0.41496 0.42764 0.42924 Eigenvalues --- 0.43455 0.44215 0.46123 0.46384 0.47136 Eigenvalues --- 0.47240 0.47512 0.47951 0.48216 0.48494 Eigenvalues --- 0.48852 0.50180 0.50707 0.52687 0.52952 Eigenvalues --- 0.53059 0.54031 0.54763 0.56202 0.60675 Eigenvalues --- 0.64942 0.68770 1.29040 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 56 55 RFO step: Lambda=-4.26590642D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.36032 0.63968 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001986 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27545 0.00000 0.00000 -0.00000 0.00000 3.27545 R2 3.23734 -0.00000 -0.00000 -0.00000 -0.00000 3.23734 R3 2.56532 0.00000 -0.00000 -0.00000 -0.00000 2.56532 R4 2.53478 0.00000 0.00000 0.00000 0.00000 2.53478 R5 2.65006 0.00000 0.00000 0.00000 0.00000 2.65006 R6 1.83392 0.00000 -0.00000 0.00000 0.00000 1.83392 R7 2.54775 -0.00000 -0.00000 0.00000 -0.00000 2.54775 R8 2.54093 0.00000 -0.00000 -0.00000 -0.00000 2.54093 R9 2.72097 -0.00000 0.00000 0.00000 0.00000 2.72097 R10 2.49165 -0.00000 -0.00000 0.00000 -0.00000 2.49165 R11 2.56303 -0.00000 -0.00000 0.00000 -0.00000 2.56303 R12 2.48691 0.00000 0.00000 -0.00000 0.00000 2.48691 R13 2.45779 -0.00000 -0.00000 -0.00000 -0.00000 2.45779 R14 2.60049 0.00000 0.00000 0.00000 0.00000 2.60049 R15 2.18994 -0.00000 -0.00000 0.00000 -0.00000 2.18994 R16 2.03545 -0.00000 -0.00000 0.00000 -0.00000 2.03545 R17 2.03596 0.00000 0.00000 -0.00000 0.00000 2.03596 R18 2.92436 -0.00000 -0.00000 -0.00000 -0.00000 2.92436 R19 2.05397 0.00000 0.00000 0.00000 0.00000 2.05397 R20 2.05527 -0.00000 -0.00000 0.00000 -0.00000 2.05527 R21 2.95011 -0.00000 -0.00000 -0.00000 -0.00000 2.95011 R22 2.86655 -0.00000 -0.00000 -0.00000 -0.00000 2.86655 R23 2.88940 -0.00000 0.00000 -0.00000 0.00000 2.88940 R24 2.83308 0.00000 0.00000 -0.00000 0.00000 2.83308 R25 2.06002 0.00000 0.00000 0.00000 0.00000 2.06002 R26 2.05621 -0.00000 0.00000 0.00000 0.00000 2.05621 R27 2.05719 0.00000 0.00000 0.00000 0.00000 2.05719 R28 2.05700 0.00000 -0.00000 -0.00000 -0.00000 2.05700 R29 2.58350 0.00000 0.00000 0.00000 0.00000 2.58350 R30 2.03345 -0.00000 -0.00000 -0.00000 -0.00000 2.03345 R31 2.77062 0.00000 0.00000 -0.00000 0.00000 2.77062 R32 2.69818 0.00000 0.00000 -0.00000 0.00000 2.69818 R33 2.64210 0.00000 0.00000 -0.00000 0.00000 2.64210 R34 2.64100 0.00000 0.00000 -0.00000 0.00000 2.64100 R35 2.61008 0.00000 -0.00000 0.00000 -0.00000 2.61008 R36 2.04280 -0.00000 -0.00000 0.00000 -0.00000 2.04280 R37 2.64216 0.00000 0.00000 -0.00000 0.00000 2.64216 R38 2.04139 -0.00000 0.00000 -0.00000 -0.00000 2.04139 R39 2.63992 0.00000 -0.00000 -0.00000 -0.00000 2.63992 R40 2.61246 0.00000 0.00000 -0.00000 0.00000 2.61246 R41 2.04150 0.00000 0.00000 -0.00000 0.00000 2.04150 R42 2.04052 0.00000 -0.00000 0.00000 -0.00000 2.04052 R43 2.62831 0.00000 0.00000 -0.00000 0.00000 2.62831 R44 2.62607 0.00000 -0.00000 0.00000 -0.00000 2.62607 R45 2.61276 -0.00000 -0.00000 -0.00000 -0.00000 2.61276 R46 2.03734 0.00000 -0.00000 -0.00000 -0.00000 2.03734 R47 2.61238 -0.00000 0.00000 -0.00000 -0.00000 2.61238 R48 2.62243 0.00000 -0.00000 0.00000 0.00000 2.62243 R49 2.04018 -0.00000 -0.00000 -0.00000 -0.00000 2.04018 R50 2.60803 0.00000 0.00000 -0.00000 0.00000 2.60803 R51 2.04075 0.00000 0.00000 0.00000 0.00000 2.04075 A1 1.56128 0.00000 -0.00000 0.00000 -0.00000 1.56128 A2 1.86094 0.00000 -0.00000 0.00000 -0.00000 1.86094 A3 1.91584 -0.00000 -0.00000 0.00000 -0.00000 1.91584 A4 2.12337 -0.00000 -0.00000 -0.00000 -0.00000 2.12337 A5 2.24138 0.00000 0.00000 0.00000 0.00000 2.24138 A6 1.78269 0.00000 0.00000 -0.00000 0.00000 1.78269 A7 1.78443 -0.00000 -0.00000 0.00000 0.00000 1.78443 A8 1.95915 -0.00000 0.00000 0.00000 0.00000 1.95915 A9 2.01394 -0.00000 -0.00000 -0.00000 -0.00000 2.01394 A10 2.12032 0.00000 0.00000 0.00000 0.00000 2.12032 A11 2.14890 -0.00000 -0.00000 0.00000 -0.00000 2.14890 A12 1.92785 -0.00000 0.00000 -0.00000 0.00000 1.92785 A13 2.13772 0.00000 -0.00000 0.00000 -0.00000 2.13772 A14 2.21756 0.00000 0.00000 -0.00000 0.00000 2.21756 A15 1.97336 -0.00000 -0.00000 -0.00000 -0.00000 1.97336 A16 1.88252 0.00000 0.00000 0.00000 0.00000 1.88252 A17 1.88178 0.00000 -0.00000 -0.00000 -0.00000 1.88178 A18 1.92858 0.00000 0.00000 0.00000 0.00000 1.92858 A19 1.89594 0.00000 0.00000 -0.00000 -0.00000 1.89594 A20 1.90001 -0.00000 0.00000 0.00000 0.00000 1.90001 A21 1.91750 -0.00000 -0.00000 -0.00000 -0.00000 1.91750 A22 1.92777 -0.00000 0.00000 -0.00000 -0.00000 1.92777 A23 1.86460 0.00000 -0.00000 -0.00000 -0.00000 1.86460 A24 1.90196 0.00000 0.00000 -0.00000 0.00000 1.90196 A25 1.93874 -0.00000 0.00000 0.00000 0.00000 1.93874 A26 1.91326 -0.00000 -0.00000 0.00000 -0.00000 1.91326 A27 1.93988 -0.00000 -0.00000 -0.00000 -0.00000 1.93988 A28 1.91813 0.00000 0.00000 -0.00000 0.00000 1.91813 A29 1.87935 0.00000 -0.00000 -0.00000 -0.00000 1.87935 A30 1.91655 -0.00000 -0.00000 0.00000 -0.00000 1.91655 A31 1.91307 0.00000 -0.00000 0.00000 -0.00000 1.91307 A32 1.89601 -0.00000 -0.00000 0.00000 -0.00000 1.89601 A33 1.91589 -0.00000 -0.00000 0.00000 -0.00000 1.91589 A34 1.92905 0.00000 0.00000 -0.00000 0.00000 1.92905 A35 1.92775 -0.00000 -0.00000 0.00000 -0.00000 1.92775 A36 1.89987 -0.00000 -0.00000 -0.00000 -0.00000 1.89987 A37 1.89542 0.00000 0.00000 -0.00000 0.00000 1.89542 A38 1.89522 0.00000 -0.00000 0.00000 -0.00000 1.89522 A39 1.98525 0.00000 -0.00000 -0.00000 -0.00000 1.98525 A40 2.14614 -0.00000 -0.00000 0.00000 -0.00000 2.14614 A41 2.15178 -0.00000 0.00000 -0.00000 0.00000 2.15178 A42 1.92914 -0.00000 0.00000 0.00000 0.00000 1.92914 A43 2.10859 0.00000 -0.00000 -0.00000 -0.00000 2.10859 A44 2.24521 0.00000 0.00000 0.00000 0.00000 2.24521 A45 1.98991 0.00000 -0.00000 -0.00000 -0.00000 1.98991 A46 2.08527 -0.00000 -0.00000 -0.00000 -0.00000 2.08527 A47 2.20796 0.00000 0.00000 0.00000 0.00000 2.20796 A48 2.11620 0.00000 0.00000 0.00000 0.00000 2.11620 A49 2.09149 -0.00000 0.00000 -0.00000 0.00000 2.09149 A50 2.07549 -0.00000 -0.00000 -0.00000 -0.00000 2.07549 A51 2.10840 0.00000 0.00000 0.00000 0.00000 2.10841 A52 2.09659 -0.00000 0.00000 0.00000 0.00000 2.09659 A53 2.07806 -0.00000 -0.00000 -0.00000 -0.00000 2.07806 A54 2.09106 0.00000 0.00000 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A73 2.07429 -0.00000 -0.00000 -0.00000 -0.00000 2.07429 A74 2.13847 0.00000 0.00000 0.00000 0.00000 2.13847 A75 2.06400 0.00000 -0.00000 -0.00000 -0.00000 2.06400 A76 2.09697 0.00000 0.00000 0.00000 0.00000 2.09697 A77 2.12219 -0.00000 -0.00000 -0.00000 -0.00000 2.12219 A78 2.07743 0.00000 0.00000 0.00000 0.00000 2.07743 A79 2.12314 -0.00000 -0.00000 -0.00000 -0.00000 2.12314 A80 2.08261 -0.00000 -0.00000 -0.00000 -0.00000 2.08261 A81 2.07537 0.00000 0.00000 -0.00000 0.00000 2.07537 A82 2.05636 0.00000 0.00000 0.00000 0.00000 2.05636 A83 2.15123 -0.00000 -0.00000 -0.00000 -0.00000 2.15123 A84 3.14006 -0.00000 -0.00000 -0.00000 -0.00000 3.14006 A85 3.14322 -0.00000 -0.00000 0.00000 -0.00000 3.14322 D1 -0.00011 -0.00000 -0.00000 -0.00000 -0.00000 -0.00011 D2 3.13486 -0.00000 -0.00000 -0.00000 -0.00000 3.13486 D3 0.00582 0.00000 0.00000 0.00000 0.00000 0.00582 D4 -3.11403 0.00000 -0.00000 -0.00000 -0.00000 -3.11403 D5 1.19293 0.00000 -0.00000 0.00000 -0.00000 1.19292 D6 -0.90578 -0.00000 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0.00000 -0.00363 D115 0.00534 0.00000 0.00000 0.00000 0.00000 0.00534 D116 3.13996 0.00000 0.00000 0.00000 0.00000 3.13996 D117 -0.00564 -0.00000 -0.00000 -0.00000 -0.00000 -0.00564 D118 3.13151 -0.00000 0.00000 0.00000 0.00000 3.13151 D119 -3.14016 -0.00000 -0.00000 -0.00000 -0.00000 -3.14016 D120 -0.00302 -0.00000 0.00000 0.00000 0.00000 -0.00302 D121 3.11986 0.00000 0.00000 0.00000 0.00000 3.11986 D122 0.00151 0.00000 -0.00000 -0.00000 -0.00000 0.00151 D123 -0.01739 0.00000 0.00000 0.00000 0.00000 -0.01739 D124 -3.13574 -0.00000 -0.00000 -0.00000 -0.00000 -3.13574 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000125 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.792018D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901146 8.086290 6.690735 2 9 0 -1.728372 11.014377 3.034127 3 9 0 2.309240 9.219950 -0.088453 4 8 0 1.183027 8.321562 4.465792 5 7 0 1.082097 11.276537 4.991513 6 7 0 2.353295 11.065674 5.388071 7 7 0 2.189100 12.999845 4.228911 8 7 0 -0.473190 7.322534 6.508627 9 7 0 3.562753 4.012984 12.045125 10 6 0 2.973038 12.125798 4.907899 11 6 0 1.006456 12.426899 4.299482 12 6 0 0.044184 10.308588 5.234527 13 6 0 0.064050 9.132851 4.228537 14 6 0 -1.251565 8.307415 4.386442 15 6 0 -1.243528 7.077576 3.477986 16 6 0 -1.419506 7.883120 5.814509 17 6 0 -2.169785 7.365904 8.062214 18 6 0 -0.873567 7.026031 7.791394 19 6 0 2.812858 4.525965 11.325765 20 6 0 0.072006 6.389151 8.713280 21 6 0 -0.186719 6.321771 10.085617 22 6 0 0.705733 5.710503 10.944440 23 6 0 1.886737 5.156819 10.440905 24 6 0 2.159047 5.224984 9.072413 25 6 0 1.257269 5.835912 8.221091 26 6 0 0.181202 9.636756 2.802573 27 6 0 1.215633 9.197576 1.983112 28 6 0 1.303587 9.659263 0.682834 29 6 0 0.394443 10.553038 0.148338 30 6 0 -0.638784 11.002662 0.958324 31 6 0 -0.723226 10.538854 2.255419 32 1 0 4.028612 12.277129 5.059662 33 1 0 0.081370 12.794392 3.887266 34 1 0 1.035051 7.887700 5.321172 35 1 0 -2.084293 8.956768 4.115791 36 1 0 -2.728241 7.215785 8.969677 37 1 0 -1.085701 6.764884 10.490645 38 1 0 0.501067 5.664455 12.004131 39 1 0 3.072581 4.797631 8.685237 40 1 0 1.460706 5.884155 7.161729 41 1 0 1.945493 8.504572 2.369604 42 1 0 0.500684 10.889588 -0.871968 43 1 0 -1.373830 11.707986 0.599932 44 1 0 -0.910525 10.826670 5.195703 45 1 0 0.187954 9.910934 6.236566 46 1 0 -0.383973 6.452759 3.711920 47 1 0 -2.151507 6.493590 3.618074 48 1 0 -1.181177 7.376824 2.433267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829066 0.000000 3 F 8.625004 5.410432 0.000000 4 O 4.656843 4.216297 4.776673 0.000000 5 N 5.378778 3.434942 5.616181 3.003073 0.000000 6 N 6.179224 4.712079 5.779356 3.122543 1.348209 7 N 7.490942 4.551503 5.739484 4.791099 2.185591 8 N 2.551755 5.222771 7.406995 2.813234 4.511618 9 N 9.329700 12.578298 13.263012 9.037324 10.424313 10 C 7.348617 5.181654 5.817914 4.227506 2.074583 11 C 6.310969 3.328007 5.588895 4.112497 1.344604 12 C 3.966626 2.912362 5.886402 2.415820 1.439876 13 C 3.993757 2.859988 4.866710 1.402351 2.492778 14 C 2.842495 3.063290 5.791091 2.435926 3.824628 15 C 3.753259 3.991301 5.470961 2.900247 5.032948 16 C 1.733293 4.198892 7.108841 2.963857 4.295419 17 C 1.713126 6.227991 9.483276 5.008881 5.941127 18 C 2.539030 6.266513 8.776989 4.119176 5.452592 19 C 8.173692 11.466190 12.351983 8.007630 9.417457 20 C 3.976255 7.542338 9.512578 4.796846 6.225622 21 C 4.691147 8.609341 10.869266 6.120278 7.218691 22 C 6.062008 9.830006 11.688122 7.001309 8.158415 23 C 6.750511 10.111398 11.294022 6.797999 8.233728 24 C 6.282118 9.224424 9.995187 5.635811 7.377999 25 C 4.969769 7.914237 9.033652 4.504025 6.329396 26 C 5.198328 2.365994 3.613904 2.345141 2.879575 27 C 6.351735 3.615600 2.342618 2.632899 3.659288 28 C 7.499926 4.069113 1.341349 4.014318 4.607532 29 C 7.729729 3.612056 2.345132 4.923592 4.944964 30 C 6.817921 2.344418 3.600646 4.775942 4.393524 31 C 5.516378 1.357507 4.053282 3.665506 3.359997 32 H 8.261058 6.232191 6.229420 4.908823 3.112520 33 H 6.238675 2.677960 5.791924 4.642687 2.127133 34 H 4.172383 4.758486 5.715111 0.970468 3.405159 35 H 2.838189 2.351687 6.086712 3.346844 4.021722 36 H 2.445660 7.117570 10.556638 6.066774 6.843550 37 H 4.413759 8.606444 11.378501 6.623385 7.436048 38 H 6.758145 10.679562 12.733485 8.021961 9.000549 39 H 7.104838 9.676369 9.854807 5.813108 7.718928 40 H 4.908868 7.316180 8.025750 3.645015 5.825029 41 H 6.506692 4.498666 2.585754 2.238046 3.911988 42 H 8.753593 4.499093 2.583111 5.962552 5.904928 43 H 7.248948 2.555797 4.497688 5.740231 5.050119 44 H 3.702348 2.318732 6.393023 3.345339 2.052953 45 H 3.616370 3.891723 6.706950 2.579130 2.052930 46 H 4.228228 4.803662 5.417895 2.552693 5.201496 47 H 3.541171 4.577942 6.408560 3.896053 5.934569 48 H 4.646252 3.727230 4.683930 3.257783 5.184090 6 7 8 9 10 6 N 0.000000 7 N 2.260892 0.000000 8 N 4.822422 6.672088 0.000000 9 N 9.773412 11.989320 7.608861 0.000000 10 C 1.318526 1.356297 6.124554 10.821530 0.000000 11 C 2.202711 1.316014 5.755364 11.718515 2.080451 12 C 2.434902 3.585358 3.287480 9.919637 3.462243 13 C 3.212625 4.412423 2.960521 9.977625 4.228649 14 C 4.648255 5.820816 2.465670 10.013751 5.718325 15 C 5.700042 6.886225 3.136593 10.290186 6.731168 16 C 4.954244 6.458873 1.300605 8.866873 6.173873 17 C 6.426320 8.089214 2.300859 7.743878 7.684720 18 C 5.701518 7.599847 1.376120 6.844970 7.008462 19 C 8.845065 11.070729 6.467126 1.158867 9.948473 20 C 6.175042 8.263953 2.455389 5.378910 7.470343 21 C 7.143053 9.194683 3.725379 4.819617 8.395210 22 C 7.890852 10.021638 4.864662 3.500806 9.095961 23 C 7.788670 10.009664 5.071725 2.586678 8.964423 24 C 6.908383 9.160179 4.231003 3.503762 8.101049 25 C 6.047948 8.253953 2.852554 4.823023 7.313259 26 C 3.666688 4.168509 4.417996 11.335187 4.292095 27 C 4.046951 4.522002 5.181524 11.559976 4.496369 28 C 5.021866 4.951595 6.523581 12.887434 5.169337 29 C 5.617358 5.085149 7.186252 13.940733 5.637034 30 C 5.345949 4.762606 6.661579 13.763200 5.468624 31 C 4.422220 4.293343 5.338259 12.521778 4.818342 32 H 2.093362 2.143891 6.849360 10.830965 1.077111 33 H 3.225294 2.145101 6.092643 12.481338 3.138543 34 H 3.441186 5.353400 2.001063 8.161755 4.678468 35 H 5.075270 5.883975 3.315425 10.918080 6.020531 36 H 7.312424 8.950445 3.339673 7.700190 8.550488 37 H 7.507312 9.423820 4.067260 5.621164 8.739554 38 H 8.739345 10.821805 5.822282 3.478930 9.910404 39 H 7.118780 9.376337 4.866750 3.484937 8.245012 40 H 5.548937 7.730784 2.497084 5.636261 6.806247 41 H 3.979534 4.870713 4.937484 10.789142 4.540052 42 H 6.530794 5.772599 8.255028 14.950426 6.406841 43 H 6.101664 5.247176 7.413233 14.648390 6.134200 44 H 3.278208 3.907051 3.767493 10.646648 4.105195 45 H 2.596550 4.192450 2.685319 8.939488 3.798378 46 H 5.619707 7.053533 2.930195 9.537895 6.699498 47 H 6.658084 7.845084 3.443718 10.479568 7.723107 48 H 5.901777 6.797167 4.136756 11.234238 6.777467 11 12 13 14 15 11 C 0.000000 12 C 2.507492 0.000000 13 C 3.426940 1.547503 0.000000 14 C 4.698551 2.530397 1.561129 0.000000 15 C 5.861104 3.896547 2.548969 1.529006 0.000000 16 C 5.369035 2.891655 2.505609 1.499202 2.477743 17 C 7.061185 4.642937 4.775898 3.903956 4.685749 18 C 6.700546 4.260871 4.244027 3.657667 4.329552 19 C 10.726439 8.843498 8.896627 8.886681 9.195250 20 C 7.537188 5.240657 5.257458 4.914581 5.441770 21 C 8.495623 6.283399 6.501572 6.128399 6.734157 22 C 9.452824 7.360920 7.564891 7.319994 7.836865 23 C 9.557513 7.552623 7.597667 7.512106 7.872110 24 C 8.716474 6.711561 6.566853 6.564448 6.804941 25 C 7.673528 5.513254 5.313573 5.206449 5.503886 26 C 3.272107 2.526763 1.516911 2.515673 3.005900 27 C 3.979680 3.630198 2.524335 3.557450 3.574426 28 C 4.563797 4.767140 3.792832 4.698192 4.578840 29 C 4.595423 5.104092 4.332911 5.070867 5.084126 30 C 3.987306 4.385669 3.832032 4.403618 4.703266 31 C 3.276387 3.084967 2.547517 3.130451 3.707536 32 H 3.119893 4.447628 5.127865 6.640191 7.571823 33 H 1.077384 2.827669 3.677451 4.707320 5.882588 34 H 4.652848 2.617255 1.920181 2.505693 3.040651 35 H 4.650622 2.758515 2.158494 1.090113 2.155236 36 H 7.931860 5.585975 5.826700 4.937436 5.690531 37 H 8.646736 6.439042 6.792877 6.298270 7.021401 38 H 10.263902 8.222181 8.525293 8.251433 8.816784 39 H 9.039328 7.172812 6.907066 7.035372 7.137395 40 H 7.155858 5.029538 4.594375 4.575021 4.723039 41 H 4.471115 3.882941 2.718491 3.785193 3.665335 42 H 5.418766 6.151035 5.412202 6.114644 6.041176 43 H 4.457496 5.044655 4.676066 5.090824 5.453518 44 H 2.653066 1.086915 2.180419 2.667932 4.137288 45 H 3.279073 1.087603 2.157068 2.840149 4.205570 46 H 6.161890 4.167622 2.765957 2.155793 1.088097 47 H 6.755828 4.689157 3.499580 2.165697 1.088619 48 H 5.811348 4.236013 2.803073 2.164681 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.425409 0.000000 18 C 2.222775 1.367128 0.000000 19 C 7.717340 6.598692 5.686108 0.000000 20 C 3.586004 2.530526 1.466151 4.220048 0.000000 21 C 4.711681 3.019424 2.496237 3.709493 1.398137 22 C 5.962642 4.395018 3.763842 2.447144 2.416661 23 C 6.306149 5.195537 4.258303 1.427813 2.792236 24 C 5.521383 4.933845 3.752536 2.448201 2.416609 25 C 4.140993 3.756437 2.478202 3.711444 1.397559 26 C 3.835266 6.192555 5.728591 10.280593 6.745022 27 C 4.832324 7.195246 6.543432 10.566940 7.381753 28 C 6.074867 8.472253 7.887049 11.912205 8.757767 29 C 6.521071 8.908565 8.512575 12.927073 9.528911 30 C 5.824397 8.126207 7.909461 12.702175 9.051467 31 C 4.494981 6.773405 6.558167 11.442460 7.717279 32 H 7.039823 8.459053 7.685554 10.041048 7.979470 33 H 5.485206 7.208770 7.030512 11.452474 8.019825 34 H 2.503648 4.249301 3.238409 7.107531 3.831384 35 H 2.116673 4.255869 4.324773 9.777414 5.690272 36 H 3.480403 1.076056 2.205487 6.594699 2.930947 37 H 4.819557 2.726488 2.720138 4.572629 2.154179 38 H 6.850000 5.056391 4.635802 2.664717 3.396908 39 H 6.159559 5.870825 4.619178 2.667142 3.396641 40 H 3.755860 4.023297 2.673797 4.583905 2.142620 41 H 4.855594 7.116031 6.287208 9.838417 6.944579 42 H 7.578585 9.968318 9.584857 13.950861 10.597861 43 H 6.467109 8.670229 8.595818 13.570308 9.808509 44 H 3.050651 4.666854 4.602590 9.546733 5.747199 45 H 2.621849 3.920344 3.444848 7.860531 4.307030 46 H 2.745750 4.790409 4.148548 8.479557 5.022506 47 H 2.700175 4.528979 4.396956 9.376831 5.560219 48 H 3.427234 5.715113 5.378401 10.156585 6.479547 21 22 23 24 25 21 C 0.000000 22 C 1.381194 0.000000 23 C 2.404696 1.398172 0.000000 24 C 2.780673 2.419161 1.396987 0.000000 25 C 2.407824 2.781466 2.405197 1.382456 0.000000 26 C 8.010444 9.054314 9.017916 7.917480 6.705570 27 C 8.711339 9.629386 9.397466 8.181057 7.086247 28 C 10.088220 11.011390 10.762529 9.527837 8.452543 29 C 10.816232 11.836506 11.716786 10.542348 9.389627 30 C 10.267550 11.381441 11.422412 10.346394 9.112525 31 C 8.909749 10.042609 10.138067 9.111318 7.850431 32 H 8.859770 9.422989 9.178466 8.326475 7.691830 33 H 8.965837 10.018733 10.224581 9.407360 8.281619 34 H 5.161859 6.039022 5.864704 4.735529 3.559318 35 H 6.795794 8.059339 8.379485 7.516665 6.144857 36 H 2.916148 4.237658 5.263258 5.278203 4.283541 37 H 1.081002 2.127647 3.379902 3.861484 3.391662 38 H 2.141451 1.080256 2.149756 3.396617 3.861688 39 H 3.860971 3.396955 2.148863 1.080315 2.142152 40 H 3.384470 3.861224 3.385782 2.138434 1.079798 41 H 8.297457 9.103386 8.738238 7.465182 6.468021 42 H 11.891431 12.903196 12.758013 11.564109 10.430522 43 H 10.972637 12.136854 12.263517 11.238036 9.974266 44 H 6.687995 7.863551 8.214867 7.471950 6.225751 45 H 5.276141 6.330545 6.569928 5.821114 4.656992 46 H 6.378093 7.351718 7.219060 6.058817 4.838058 47 H 6.761584 7.902701 8.040237 7.066827 5.765420 48 H 7.788487 8.875648 8.857923 7.737297 6.466787 26 27 28 29 30 26 C 0.000000 27 C 1.390842 0.000000 28 C 2.398655 1.382612 0.000000 29 C 2.816027 2.424465 1.382412 0.000000 30 C 2.437074 2.783414 2.377692 1.387731 0.000000 31 C 1.389658 2.373258 2.711950 2.385199 1.380110 32 H 5.183492 5.182823 5.782354 6.348290 6.342699 33 H 3.340238 4.224860 4.646637 4.370500 3.508222 34 H 3.183017 3.590407 4.972396 5.854282 5.615973 35 H 2.705438 3.936473 4.874056 4.942964 4.030481 36 H 7.235961 8.264002 9.534044 9.935011 9.104287 37 H 8.304164 9.142879 10.501394 11.113247 10.441439 38 H 10.027470 10.649618 12.032219 12.824564 12.320941 39 H 8.147572 8.229595 9.529074 10.638410 10.582146 40 H 5.892485 6.152795 7.500147 8.492528 8.311991 41 H 2.140567 1.078112 2.142557 3.396468 3.861432 42 H 3.895370 3.394929 2.139103 1.079619 2.158967 43 H 3.399962 3.862728 3.372343 2.159775 1.079916 44 H 2.887011 4.182730 5.160535 5.220508 4.249729 45 H 3.444928 4.433607 5.670266 6.125476 5.453000 46 H 3.359192 3.616841 4.722806 5.487927 5.324363 47 H 3.998258 4.617605 5.529448 5.916084 5.449251 48 H 2.664536 3.043432 3.800999 4.218035 3.951753 31 32 33 34 35 31 C 0.000000 32 H 5.784924 0.000000 33 H 2.897888 4.150035 0.000000 34 H 4.418031 5.319481 5.200117 0.000000 35 H 2.795797 7.020207 4.412446 3.510863 0.000000 36 H 7.755265 9.303789 8.052681 5.284452 5.196720 37 H 9.066046 9.275593 9.017850 5.699277 6.814713 38 H 10.967956 10.217469 10.811829 7.063279 8.930248 39 H 9.418723 8.366700 9.793674 5.001698 8.048081 40 H 7.106874 7.202981 7.770202 2.753729 5.593363 41 H 3.357589 5.080156 4.917398 3.149792 4.415068 42 H 3.376613 7.039587 5.143385 6.903033 5.941013 43 H 2.128565 7.028477 3.755590 6.533559 4.520533 44 H 2.960268 5.149506 2.562770 3.526833 2.457739 45 H 4.132077 4.662042 3.720873 2.376762 3.251342 46 H 4.351168 7.430384 6.361101 2.581158 3.053565 47 H 4.501219 8.586115 6.690165 3.872756 2.513858 48 H 3.199966 7.619242 5.749624 3.675956 2.478452 36 37 38 39 40 36 H 0.000000 37 H 2.283549 0.000000 38 H 4.694994 2.453450 0.000000 39 H 6.291098 4.941749 4.287088 0.000000 40 H 4.752809 4.282704 4.941461 2.469768 0.000000 41 H 8.189367 8.841151 10.147746 7.409383 5.483252 42 H 10.990030 12.191750 13.895897 11.621822 9.514004 43 H 9.595151 11.060898 13.042057 11.528041 9.220020 44 H 5.530413 6.675718 8.660009 8.024418 5.823783 45 H 4.820572 5.442152 7.169061 6.361048 4.323282 46 H 5.807048 6.822093 8.376484 6.278622 3.953142 47 H 5.430823 6.960012 8.834567 7.472852 5.096762 48 H 6.718928 8.081146 9.867299 7.989607 5.618359 41 42 43 44 45 41 H 0.000000 42 H 4.275929 0.000000 43 H 4.940800 2.519933 0.000000 44 H 4.640669 6.229935 4.702391 0.000000 45 H 4.474393 7.182396 6.118840 1.768791 0.000000 46 H 3.382036 6.440505 6.187220 4.648653 4.319712 47 H 4.731610 6.820513 6.074857 4.775409 4.899777 48 H 3.324445 5.108106 4.707143 4.427837 4.770881 46 47 48 46 H 0.000000 47 H 1.770494 0.000000 48 H 1.767592 1.767883 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393425 0.0703518 0.0656439 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.7056508660 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.6658283143 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65150.chk" B after Tr= -0.000014 -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= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2388 617. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2324 81. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54787844 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 -0.000000291 0.000000530 -0.000000602 2 9 0.000000984 0.000001056 0.000000249 3 9 0.000001010 0.000000763 0.000000455 4 8 0.000000101 0.000000018 0.000000081 5 7 0.000000743 -0.000000033 0.000000701 6 7 0.000000671 -0.000000500 0.000000892 7 7 0.000001223 -0.000000173 0.000001269 8 7 -0.000000453 -0.000000050 -0.000000361 9 7 -0.000002091 -0.000002296 -0.000000512 10 6 0.000000985 -0.000000560 0.000001232 11 6 0.000001152 0.000000115 0.000000977 12 6 0.000000454 0.000000105 0.000000363 13 6 0.000000345 0.000000345 0.000000094 14 6 0.000000106 0.000000630 -0.000000281 15 6 -0.000000057 0.000000833 -0.000000569 16 6 -0.000000241 0.000000369 -0.000000431 17 6 -0.000000642 0.000000022 -0.000000645 18 6 -0.000000717 -0.000000237 -0.000000492 19 6 -0.000001929 -0.000001894 -0.000000577 20 6 -0.000001021 -0.000000659 -0.000000554 21 6 -0.000001234 -0.000000912 -0.000000579 22 6 -0.000001483 -0.000001343 -0.000000579 23 6 -0.000001571 -0.000001512 -0.000000531 24 6 -0.000001376 -0.000001268 -0.000000438 25 6 -0.000001077 -0.000000862 -0.000000439 26 6 0.000000679 0.000000638 0.000000221 27 6 0.000000690 0.000000567 0.000000285 28 6 0.000001001 0.000000834 0.000000409 29 6 0.000001304 0.000001182 0.000000465 30 6 0.000001291 0.000001255 0.000000412 31 6 0.000000980 0.000000982 0.000000299 32 1 0.000000999 -0.000000819 0.000001403 33 1 0.000001315 0.000000405 0.000000935 34 1 -0.000000136 -0.000000142 -0.000000037 35 1 0.000000310 0.000000901 -0.000000267 36 1 -0.000000859 -0.000000031 -0.000000752 37 1 -0.000001198 -0.000000774 -0.000000606 38 1 -0.000001695 -0.000001508 -0.000000626 39 1 -0.000001424 -0.000001402 -0.000000425 40 1 -0.000000912 -0.000000666 -0.000000425 41 1 0.000000460 0.000000301 0.000000237 42 1 0.000001540 0.000001386 0.000000558 43 1 0.000001521 0.000001517 0.000000459 44 1 0.000000614 0.000000367 0.000000331 45 1 0.000000228 -0.000000139 0.000000293 46 1 -0.000000249 0.000000573 -0.000000575 47 1 -0.000000224 0.000001029 -0.000000832 48 1 0.000000172 0.000001057 -0.000000484 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002296 RMS 0.000000859 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000057 RMS 0.000000012 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 65 DE= 4.00D-11 DEPred=-1.79D-11 R=-2.23D+00 Trust test=-2.23D+00 RLast= 5.66D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 ITU= 1 1 -1 0 0 Eigenvalues --- 0.00164 0.00217 0.00293 0.00362 0.00693 Eigenvalues --- 0.00864 0.01130 0.01360 0.01697 0.01758 Eigenvalues --- 0.01833 0.01869 0.01936 0.02111 0.02125 Eigenvalues --- 0.02183 0.02193 0.02221 0.02230 0.02237 Eigenvalues --- 0.02245 0.02257 0.02267 0.02279 0.02283 Eigenvalues --- 0.02302 0.02311 0.02317 0.02334 0.02398 Eigenvalues --- 0.02501 0.02594 0.02656 0.03764 0.04556 Eigenvalues --- 0.04850 0.05007 0.05379 0.05448 0.05604 Eigenvalues --- 0.05707 0.06000 0.06432 0.06730 0.07211 Eigenvalues --- 0.07575 0.08142 0.08280 0.09524 0.12787 Eigenvalues --- 0.15502 0.15660 0.15868 0.15930 0.15989 Eigenvalues --- 0.16000 0.16000 0.16001 0.16006 0.16009 Eigenvalues --- 0.16032 0.16100 0.16249 0.16682 0.17101 Eigenvalues --- 0.19022 0.19628 0.20888 0.22056 0.22212 Eigenvalues --- 0.22734 0.23012 0.23092 0.23746 0.24045 Eigenvalues --- 0.24457 0.24635 0.24882 0.25003 0.25017 Eigenvalues --- 0.25435 0.25754 0.25988 0.26177 0.27286 Eigenvalues --- 0.29621 0.29775 0.30586 0.30951 0.32508 Eigenvalues --- 0.33740 0.34614 0.34745 0.34989 0.35050 Eigenvalues --- 0.35132 0.35282 0.35493 0.35861 0.35951 Eigenvalues --- 0.35991 0.36025 0.36034 0.36045 0.36193 Eigenvalues --- 0.36480 0.36526 0.36724 0.37291 0.38197 Eigenvalues --- 0.39229 0.41217 0.41469 0.42774 0.42918 Eigenvalues --- 0.43428 0.44196 0.46126 0.46406 0.47128 Eigenvalues --- 0.47240 0.47513 0.47944 0.48238 0.48499 Eigenvalues --- 0.48850 0.50112 0.50724 0.52636 0.52958 Eigenvalues --- 0.53043 0.54017 0.54741 0.56184 0.60671 Eigenvalues --- 0.64819 0.68627 1.28990 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 61 60 59 58 57 56 RFO step: Lambda=-2.30426296D-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= 1.63919838D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001287 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27545 -0.00000 0.00000 -0.00000 -0.00000 3.27545 R2 3.23734 0.00000 0.00000 0.00000 0.00000 3.23734 R3 2.56532 -0.00000 0.00000 0.00000 0.00000 2.56532 R4 2.53478 -0.00000 0.00000 -0.00000 -0.00000 2.53478 R5 2.65006 -0.00000 0.00000 -0.00000 -0.00000 2.65006 R6 1.83392 0.00000 0.00000 0.00000 0.00000 1.83392 R7 2.54775 0.00000 0.00000 0.00000 0.00000 2.54775 R8 2.54093 -0.00000 0.00000 0.00000 0.00000 2.54093 R9 2.72097 0.00000 0.00000 -0.00000 -0.00000 2.72097 R10 2.49165 -0.00000 0.00000 -0.00000 -0.00000 2.49165 R11 2.56303 0.00000 0.00000 0.00000 0.00000 2.56303 R12 2.48691 -0.00000 0.00000 -0.00000 -0.00000 2.48691 R13 2.45779 0.00000 0.00000 0.00000 0.00000 2.45779 R14 2.60049 -0.00000 0.00000 -0.00000 -0.00000 2.60049 R15 2.18994 0.00000 0.00000 0.00000 0.00000 2.18994 R16 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R17 2.03596 -0.00000 0.00000 -0.00000 -0.00000 2.03596 R18 2.92436 0.00000 0.00000 0.00000 0.00000 2.92436 R19 2.05397 -0.00000 0.00000 -0.00000 -0.00000 2.05397 R20 2.05527 0.00000 0.00000 0.00000 0.00000 2.05527 R21 2.95011 0.00000 0.00000 0.00000 0.00000 2.95011 R22 2.86655 -0.00000 0.00000 0.00000 0.00000 2.86655 R23 2.88940 0.00000 0.00000 -0.00000 -0.00000 2.88940 R24 2.83308 -0.00000 0.00000 -0.00000 -0.00000 2.83308 R25 2.06002 -0.00000 0.00000 -0.00000 -0.00000 2.06002 R26 2.05621 -0.00000 0.00000 -0.00000 -0.00000 2.05621 R27 2.05719 0.00000 0.00000 -0.00000 -0.00000 2.05719 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58350 -0.00000 0.00000 -0.00000 -0.00000 2.58350 R30 2.03345 0.00000 0.00000 0.00000 0.00000 2.03345 R31 2.77062 -0.00000 0.00000 -0.00000 -0.00000 2.77062 R32 2.69818 -0.00000 0.00000 -0.00000 -0.00000 2.69818 R33 2.64210 -0.00000 0.00000 -0.00000 -0.00000 2.64210 R34 2.64100 -0.00000 0.00000 -0.00000 -0.00000 2.64100 R35 2.61008 -0.00000 0.00000 0.00000 0.00000 2.61008 R36 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 R37 2.64216 -0.00000 0.00000 -0.00000 -0.00000 2.64216 R38 2.04139 -0.00000 0.00000 -0.00000 -0.00000 2.04139 R39 2.63992 -0.00000 0.00000 0.00000 0.00000 2.63992 R40 2.61246 -0.00000 0.00000 -0.00000 -0.00000 2.61246 R41 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R42 2.04052 -0.00000 0.00000 0.00000 0.00000 2.04052 R43 2.62831 -0.00000 0.00000 -0.00000 -0.00000 2.62831 R44 2.62607 -0.00000 0.00000 0.00000 0.00000 2.62607 R45 2.61276 -0.00000 0.00000 0.00000 0.00000 2.61276 R46 2.03734 -0.00000 0.00000 -0.00000 -0.00000 2.03734 R47 2.61238 0.00000 0.00000 -0.00000 -0.00000 2.61238 R48 2.62243 -0.00000 0.00000 0.00000 0.00000 2.62243 R49 2.04018 -0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60803 -0.00000 0.00000 -0.00000 -0.00000 2.60803 R51 2.04075 -0.00000 0.00000 -0.00000 -0.00000 2.04075 A1 1.56128 -0.00000 0.00000 0.00000 0.00000 1.56128 A2 1.86094 0.00000 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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=-1.502353D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901141 8.086295 6.690735 2 9 0 -1.728374 11.014372 3.034125 3 9 0 2.309246 9.219957 -0.088450 4 8 0 1.183030 8.321565 4.465793 5 7 0 1.082091 11.276540 4.991514 6 7 0 2.353290 11.065680 5.388071 7 7 0 2.189089 12.999852 4.228913 8 7 0 -0.473188 7.322530 6.508626 9 7 0 3.562747 4.012973 12.045124 10 6 0 2.973030 12.125807 4.907900 11 6 0 1.006446 12.426903 4.299484 12 6 0 0.044181 10.308588 5.234527 13 6 0 0.064052 9.132851 4.228537 14 6 0 -1.251563 8.307411 4.386440 15 6 0 -1.243521 7.077572 3.477985 16 6 0 -1.419505 7.883118 5.814507 17 6 0 -2.169781 7.365910 8.062216 18 6 0 -0.873565 7.026032 7.791394 19 6 0 2.812853 4.525957 11.325764 20 6 0 0.072008 6.389150 8.713279 21 6 0 -0.186707 6.321790 10.085619 22 6 0 0.705743 5.710520 10.944443 23 6 0 1.886735 5.156813 10.440905 24 6 0 2.159035 5.224958 9.072409 25 6 0 1.257259 5.835890 8.221087 26 6 0 0.181204 9.636756 2.802573 27 6 0 1.215637 9.197579 1.983114 28 6 0 1.303591 9.659267 0.682835 29 6 0 0.394445 10.553040 0.148339 30 6 0 -0.638783 11.002661 0.958324 31 6 0 -0.723226 10.538852 2.255418 32 1 0 4.028603 12.277141 5.059662 33 1 0 0.081359 12.794393 3.887269 34 1 0 1.035054 7.887701 5.321172 35 1 0 -2.084291 8.956763 4.115787 36 1 0 -2.728236 7.215793 8.969679 37 1 0 -1.085680 6.764922 10.490649 38 1 0 0.501085 5.664488 12.004136 39 1 0 3.072560 4.797588 8.685231 40 1 0 1.460688 5.884117 7.161723 41 1 0 1.945498 8.504577 2.369606 42 1 0 0.500687 10.889591 -0.871967 43 1 0 -1.373830 11.707983 0.599931 44 1 0 -0.910529 10.826667 5.195703 45 1 0 0.187952 9.910934 6.236566 46 1 0 -0.383966 6.452756 3.711922 47 1 0 -2.151499 6.493585 3.618072 48 1 0 -1.181168 7.376819 2.433267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829060 0.000000 3 F 8.625004 5.410432 0.000000 4 O 4.656842 4.216297 4.776673 0.000000 5 N 5.378770 3.434940 5.616180 3.003074 0.000000 6 N 6.179217 4.712078 5.779353 3.122543 1.348209 7 N 7.490932 4.551501 5.739483 4.791100 2.185591 8 N 2.551755 5.222771 7.406995 2.813235 4.511620 9 N 9.329699 12.578300 13.263015 9.037326 10.424321 10 C 7.348609 5.181652 5.817911 4.227508 2.074583 11 C 6.310959 3.328005 5.588896 4.112498 1.344604 12 C 3.966618 2.912362 5.886401 2.415820 1.439876 13 C 3.993754 2.859988 4.866710 1.402351 2.492778 14 C 2.842495 3.063289 5.791092 2.435926 3.824628 15 C 3.753264 3.991302 5.470962 2.900246 5.032949 16 C 1.733293 4.198890 7.108842 2.963857 4.295418 17 C 1.713126 6.227986 9.483276 5.008879 5.941120 18 C 2.539030 6.266511 8.776989 4.119175 5.452590 19 C 8.173691 11.466191 12.351985 8.007631 9.417464 20 C 3.976254 7.542337 9.512578 4.796846 6.225623 21 C 4.691147 8.609334 10.869261 6.120271 7.218677 22 C 6.062008 9.830000 11.688118 7.001304 8.158406 23 C 6.750511 10.111399 11.294024 6.798001 8.233734 24 C 6.282117 9.224431 9.995195 5.635820 7.378018 25 C 4.969768 7.914244 9.033660 4.504034 6.329416 26 C 5.198325 2.365994 3.613904 2.345141 2.879575 27 C 6.351734 3.615600 2.342618 2.632900 3.659287 28 C 7.499925 4.069113 1.341349 4.014318 4.607531 29 C 7.729727 3.612056 2.345132 4.923592 4.944962 30 C 6.817918 2.344418 3.600646 4.775942 4.393523 31 C 5.516375 1.357507 4.053282 3.665506 3.359996 32 H 8.261051 6.232188 6.229416 4.908824 3.112520 33 H 6.238663 2.677958 5.791927 4.642689 2.127133 34 H 4.172382 4.758486 5.715111 0.970468 3.405161 35 H 2.838189 2.351686 6.086712 3.346844 4.021722 36 H 2.445660 7.117565 10.556638 6.066772 6.843542 37 H 4.413759 8.606429 11.378491 6.623373 7.436021 38 H 6.758145 10.679552 12.733477 8.021952 9.000531 39 H 7.104837 9.676382 9.854820 5.813122 7.718959 40 H 4.908866 7.316194 8.025764 3.645035 5.825064 41 H 6.506691 4.498666 2.585754 2.238046 3.911988 42 H 8.753592 4.499093 2.583111 5.962552 5.904927 43 H 7.248945 2.555797 4.497688 5.740231 5.050118 44 H 3.702337 2.318733 6.393023 3.345339 2.052952 45 H 3.616362 3.891723 6.706949 2.579130 2.052930 46 H 4.228232 4.803664 5.417899 2.552693 5.201497 47 H 3.541179 4.577941 6.408562 3.896053 5.934569 48 H 4.646257 3.727232 4.683930 3.257781 5.184090 6 7 8 9 10 6 N 0.000000 7 N 2.260892 0.000000 8 N 4.822426 6.672091 0.000000 9 N 9.773423 11.989332 7.608860 0.000000 10 C 1.318526 1.356297 6.124558 10.821543 0.000000 11 C 2.202711 1.316014 5.755366 11.718524 2.080451 12 C 2.434902 3.585358 3.287482 9.919642 3.462243 13 C 3.212625 4.412424 2.960522 9.977627 4.228649 14 C 4.648255 5.820816 2.465670 10.013751 5.718325 15 C 5.700042 6.886225 3.136590 10.290182 6.731168 16 C 4.954244 6.458872 1.300605 8.866873 6.173873 17 C 6.426315 8.089207 2.300859 7.743876 7.684714 18 C 5.701518 7.599845 1.376120 6.844969 7.008461 19 C 8.845076 11.070740 6.467126 1.158867 9.948485 20 C 6.175046 8.263955 2.455389 5.378910 7.470346 21 C 7.143041 9.194668 3.725377 4.819617 8.395196 22 C 7.890844 10.021628 4.864661 3.500805 9.095952 23 C 7.788678 10.009672 5.071724 2.586678 8.964433 24 C 6.908409 9.160204 4.231004 3.503762 8.101076 25 C 6.047973 8.253976 2.852556 4.823023 7.313285 26 C 3.666686 4.168509 4.417997 11.335189 4.292094 27 C 4.046948 4.522002 5.181525 11.559979 4.496367 28 C 5.021863 4.951594 6.523581 12.887436 5.169334 29 C 5.617354 5.085147 7.186253 13.940735 5.637030 30 C 5.345946 4.762603 6.661579 13.763202 5.468620 31 C 4.422218 4.293341 5.338260 12.521781 4.818339 32 H 2.093362 2.143891 6.849364 10.830982 1.077111 33 H 3.225294 2.145101 6.092644 12.481345 3.138543 34 H 3.441188 5.353403 2.001064 8.161757 4.678471 35 H 5.075270 5.883974 3.315425 10.918080 6.020530 36 H 7.312418 8.950435 3.339673 7.700188 8.550481 37 H 7.507285 9.423789 4.067257 5.621164 8.739525 38 H 8.739328 10.821784 5.822280 3.478930 9.910384 39 H 7.118819 9.376376 4.866752 3.484937 8.245055 40 H 5.548979 7.730823 2.497087 5.636261 6.806290 41 H 3.979532 4.870714 4.937485 10.789144 4.540051 42 H 6.530790 5.772597 8.255028 14.950428 6.406837 43 H 6.101661 5.247173 7.413233 14.648392 6.134196 44 H 3.278208 3.907051 3.767493 10.646651 4.105195 45 H 2.596550 4.192450 2.685322 8.939492 3.798378 46 H 5.619708 7.053535 2.930191 9.537889 6.699499 47 H 6.658084 7.845084 3.443716 10.479564 7.723107 48 H 5.901776 6.797166 4.136754 11.234233 6.777466 11 12 13 14 15 11 C 0.000000 12 C 2.507492 0.000000 13 C 3.426940 1.547503 0.000000 14 C 4.698550 2.530397 1.561129 0.000000 15 C 5.861105 3.896547 2.548969 1.529006 0.000000 16 C 5.369033 2.891653 2.505608 1.499202 2.477743 17 C 7.061177 4.642931 4.775895 3.903956 4.685751 18 C 6.700543 4.260868 4.244026 3.657667 4.329552 19 C 10.726446 8.843502 8.896629 8.886680 9.195245 20 C 7.537189 5.240656 5.257458 4.914580 5.441768 21 C 8.495609 6.283387 6.501565 6.128397 6.734158 22 C 9.452814 7.360912 7.564886 7.319992 7.836865 23 C 9.557518 7.552626 7.597668 7.512105 7.872107 24 C 8.716494 6.711574 6.566861 6.564449 6.804935 25 C 7.673548 5.513268 5.313582 5.206450 5.503880 26 C 3.272108 2.526763 1.516911 2.515673 3.005901 27 C 3.979681 3.630198 2.524335 3.557450 3.574427 28 C 4.563798 4.767140 3.792832 4.698192 4.578841 29 C 4.595423 5.104092 4.332911 5.070867 5.084128 30 C 3.987305 4.385669 3.832032 4.403618 4.703267 31 C 3.276386 3.084967 2.547517 3.130451 3.707537 32 H 3.119893 4.447628 5.127865 6.640191 7.571823 33 H 1.077384 2.827669 3.677452 4.707319 5.882589 34 H 4.652851 2.617256 1.920181 2.505692 3.040649 35 H 4.650621 2.758515 2.158494 1.090113 2.155236 36 H 7.931850 5.585968 5.826698 4.937436 5.690535 37 H 8.646707 6.439019 6.792864 6.298266 7.021404 38 H 10.263883 8.222167 8.525284 8.251431 8.816785 39 H 9.039360 7.172834 6.907079 7.035374 7.137386 40 H 7.155892 5.029564 4.594392 4.575024 4.723029 41 H 4.471117 3.882941 2.718491 3.785194 3.665336 42 H 5.418766 6.151034 5.412202 6.114644 6.041178 43 H 4.457494 5.044655 4.676066 5.090824 5.453520 44 H 2.653066 1.086915 2.180419 2.667931 4.137287 45 H 3.279073 1.087603 2.157068 2.840150 4.205570 46 H 6.161891 4.167622 2.765957 2.155793 1.088097 47 H 6.755828 4.689156 3.499580 2.165697 1.088619 48 H 5.811348 4.236013 2.803072 2.164681 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.425409 0.000000 18 C 2.222774 1.367128 0.000000 19 C 7.717339 6.598691 5.686108 0.000000 20 C 3.586004 2.530526 1.466151 4.220047 0.000000 21 C 4.711680 3.019425 2.496237 3.709493 1.398137 22 C 5.962641 4.395018 3.763841 2.447143 2.416661 23 C 6.306149 5.195536 4.258303 1.427813 2.792236 24 C 5.521384 4.933843 3.752536 2.448201 2.416609 25 C 4.140994 3.756435 2.478202 3.711443 1.397559 26 C 3.835266 6.192553 5.728590 10.280595 6.745021 27 C 4.832324 7.195245 6.543432 10.566942 7.381754 28 C 6.074867 8.472252 7.887049 11.912207 8.757767 29 C 6.521071 8.908563 8.512575 12.927074 9.528911 30 C 5.824397 8.126204 7.909460 12.702177 9.051466 31 C 4.494980 6.773402 6.558165 11.442462 7.717279 32 H 7.039823 8.459048 7.685555 10.041062 7.979474 33 H 5.485204 7.208761 7.030509 11.452479 8.019825 34 H 2.503649 4.249300 3.238409 7.107532 3.831384 35 H 2.116673 4.255869 4.324773 9.777414 5.690272 36 H 3.480404 1.076056 2.205487 6.594697 2.930946 37 H 4.819554 2.726490 2.720138 4.572629 2.154179 38 H 6.849999 5.056392 4.635802 2.664717 3.396907 39 H 6.159560 5.870823 4.619178 2.667142 3.396641 40 H 3.755862 4.023295 2.673797 4.583906 2.142620 41 H 4.855595 7.116030 6.287208 9.838418 6.944579 42 H 7.578585 9.968317 9.584856 13.950863 10.597861 43 H 6.467108 8.670226 8.595817 13.570309 9.808509 44 H 3.050649 4.666846 4.602586 9.546736 5.747197 45 H 2.621848 3.920337 3.444846 7.860535 4.307030 46 H 2.745749 4.790411 4.148547 8.479551 5.022502 47 H 2.700176 4.528985 4.396957 9.376827 5.560219 48 H 3.427234 5.715115 5.378401 10.156580 6.479544 21 22 23 24 25 21 C 0.000000 22 C 1.381194 0.000000 23 C 2.404696 1.398172 0.000000 24 C 2.780673 2.419161 1.396987 0.000000 25 C 2.407824 2.781466 2.405197 1.382456 0.000000 26 C 8.010438 9.054309 9.017918 7.917488 6.705578 27 C 8.711333 9.629382 9.397467 8.181065 7.086255 28 C 10.088215 11.011385 10.762531 9.527844 8.452550 29 C 10.816226 11.836501 11.716787 10.542355 9.389634 30 C 10.267543 11.381436 11.422413 10.346401 9.112532 31 C 8.909742 10.042604 10.138068 9.111326 7.850438 32 H 8.859757 9.422980 9.178477 8.326506 7.691858 33 H 8.965823 10.018722 10.224585 9.407377 8.281635 34 H 5.161853 6.039018 5.864705 4.735537 3.559327 35 H 6.795792 8.059337 8.379486 7.516667 6.144859 36 H 2.916150 4.237659 5.263256 5.278200 4.283538 37 H 1.081002 2.127648 3.379902 3.861484 3.391662 38 H 2.141451 1.080256 2.149756 3.396617 3.861688 39 H 3.860971 3.396955 2.148863 1.080315 2.142152 40 H 3.384470 3.861224 3.385783 2.138434 1.079798 41 H 8.297452 9.103382 8.738240 7.465190 6.468029 42 H 11.891425 12.903191 12.758014 11.564116 10.430529 43 H 10.972630 12.136849 12.263518 11.238043 9.974274 44 H 6.687982 7.863542 8.214869 7.471961 6.225762 45 H 5.276128 6.330536 6.569931 5.821128 4.657008 46 H 6.378093 7.351716 7.219055 6.058808 4.838049 47 H 6.761589 7.902704 8.040233 7.066818 5.765410 48 H 7.788487 8.875646 8.857919 7.737291 6.466781 26 27 28 29 30 26 C 0.000000 27 C 1.390842 0.000000 28 C 2.398655 1.382612 0.000000 29 C 2.816027 2.424465 1.382412 0.000000 30 C 2.437074 2.783414 2.377692 1.387731 0.000000 31 C 1.389658 2.373258 2.711950 2.385199 1.380110 32 H 5.183490 5.182820 5.782350 6.348285 6.342695 33 H 3.340240 4.224862 4.646640 4.370502 3.508223 34 H 3.183017 3.590408 4.972397 5.854282 5.615973 35 H 2.705437 3.936473 4.874056 4.942963 4.030480 36 H 7.235959 8.264001 9.534043 9.935009 9.104285 37 H 8.304151 9.142868 10.501383 11.113235 10.441426 38 H 10.027462 10.649610 12.032212 12.824556 12.320932 39 H 8.147585 8.229608 9.529087 10.638423 10.582159 40 H 5.892500 6.152810 7.500161 8.492542 8.312005 41 H 2.140567 1.078112 2.142557 3.396468 3.861432 42 H 3.895370 3.394929 2.139103 1.079619 2.158967 43 H 3.399962 3.862728 3.372343 2.159775 1.079916 44 H 2.887012 4.182731 5.160535 5.220509 4.249730 45 H 3.444928 4.433606 5.670265 6.125475 5.452999 46 H 3.359195 3.616844 4.722809 5.487931 5.324366 47 H 3.998258 4.617606 5.529449 5.916085 5.449251 48 H 2.664537 3.043432 3.801000 4.218036 3.951755 31 32 33 34 35 31 C 0.000000 32 H 5.784921 0.000000 33 H 2.897889 4.150035 0.000000 34 H 4.418031 5.319485 5.200119 0.000000 35 H 2.795797 7.020206 4.412445 3.510863 0.000000 36 H 7.755262 9.303782 8.052670 5.284450 5.196721 37 H 9.066032 9.275563 9.017822 5.699266 6.814708 38 H 10.967947 10.217450 10.811810 7.063271 8.930246 39 H 9.418736 8.366749 9.793702 5.001711 8.048084 40 H 7.106888 7.203027 7.770231 2.753749 5.593366 41 H 3.357589 5.080154 4.917401 3.149792 4.415068 42 H 3.376613 7.039581 5.143387 6.903033 5.941012 43 H 2.128565 7.028473 3.755590 6.533559 4.520532 44 H 2.960269 5.149506 2.562769 3.526834 2.457738 45 H 4.132077 4.662043 3.720873 2.376762 3.251343 46 H 4.351170 7.430386 6.361103 2.581156 3.053565 47 H 4.501219 8.586115 6.690165 3.872755 2.513858 48 H 3.199968 7.619240 5.749626 3.675953 2.478453 36 37 38 39 40 36 H 0.000000 37 H 2.283556 0.000000 38 H 4.694997 2.453451 0.000000 39 H 6.291094 4.941749 4.287088 0.000000 40 H 4.752805 4.282704 4.941461 2.469768 0.000000 41 H 8.189366 8.841141 10.147738 7.409396 5.483268 42 H 10.990028 12.191738 13.895888 11.621835 9.514017 43 H 9.595148 11.060885 13.042048 11.528053 9.220033 44 H 5.530404 6.675695 8.659994 8.024437 5.823804 45 H 4.820564 5.442127 7.169046 6.361071 4.323311 46 H 5.807050 6.822095 8.376484 6.278610 3.953128 47 H 5.430830 6.960022 8.834573 7.472837 5.096745 48 H 6.718931 8.081147 9.867299 7.989598 5.618350 41 42 43 44 45 41 H 0.000000 42 H 4.275929 0.000000 43 H 4.940800 2.519933 0.000000 44 H 4.640670 6.229936 4.702391 0.000000 45 H 4.474392 7.182396 6.118840 1.768791 0.000000 46 H 3.382039 6.440509 6.187223 4.648652 4.319711 47 H 4.731611 6.820513 6.074857 4.775409 4.899777 48 H 3.324444 5.108108 4.707145 4.427838 4.770881 46 47 48 46 H 0.000000 47 H 1.770494 0.000000 48 H 1.767592 1.767883 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393427 0.0703517 0.0656439 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.7057078420 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.6658852885 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65150.chk" B after Tr= 0.000008 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= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 4.55D-15 for 1270 227. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 3.22D-15 for 2729 376. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54787844 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 -0.000000315 0.000000518 -0.000000579 2 9 0.000000971 0.000001066 0.000000257 3 9 0.000001006 0.000000760 0.000000456 4 8 0.000000093 0.000000025 0.000000082 5 7 0.000000794 -0.000000148 0.000000777 6 7 0.000000569 -0.000000422 0.000000820 7 7 0.000001393 -0.000000152 0.000001280 8 7 -0.000000486 0.000000004 -0.000000448 9 7 -0.000002129 -0.000002261 -0.000000548 10 6 0.000000972 -0.000000552 0.000001241 11 6 0.000001120 0.000000050 0.000001005 12 6 0.000000488 0.000000141 0.000000367 13 6 0.000000327 0.000000345 0.000000087 14 6 0.000000102 0.000000619 -0.000000291 15 6 -0.000000038 0.000000845 -0.000000562 16 6 -0.000000114 0.000000317 -0.000000351 17 6 -0.000000742 0.000000034 -0.000000621 18 6 -0.000000713 -0.000000194 -0.000000609 19 6 -0.000001972 -0.000001870 -0.000000627 20 6 -0.000001011 -0.000000685 -0.000000492 21 6 -0.000001227 -0.000000954 -0.000000484 22 6 -0.000001414 -0.000001403 -0.000000634 23 6 -0.000001562 -0.000001521 -0.000000479 24 6 -0.000001346 -0.000001269 -0.000000298 25 6 -0.000001030 -0.000000854 -0.000000494 26 6 0.000000676 0.000000620 0.000000252 27 6 0.000000698 0.000000564 0.000000271 28 6 0.000000997 0.000000836 0.000000417 29 6 0.000001309 0.000001175 0.000000460 30 6 0.000001299 0.000001259 0.000000391 31 6 0.000000987 0.000000985 0.000000303 32 1 0.000000979 -0.000000815 0.000001394 33 1 0.000001249 0.000000432 0.000000901 34 1 -0.000000137 -0.000000148 -0.000000036 35 1 0.000000304 0.000000909 -0.000000273 36 1 -0.000000864 -0.000000032 -0.000000753 37 1 -0.000001217 -0.000000802 -0.000000623 38 1 -0.000001713 -0.000001527 -0.000000663 39 1 -0.000001423 -0.000001363 -0.000000432 40 1 -0.000000906 -0.000000633 -0.000000433 41 1 0.000000461 0.000000296 0.000000233 42 1 0.000001536 0.000001385 0.000000562 43 1 0.000001520 0.000001520 0.000000459 44 1 0.000000599 0.000000377 0.000000334 45 1 0.000000230 -0.000000138 0.000000275 46 1 -0.000000255 0.000000577 -0.000000575 47 1 -0.000000231 0.000001022 -0.000000831 48 1 0.000000167 0.000001062 -0.000000487 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002261 RMS 0.000000860 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000189 RMS 0.000000041 Search for a local minimum. Step number 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 66 DE= -4.96D-11 DEPred=-1.50D-12 R= 3.30D+01 Trust test= 3.30D+01 RLast= 3.61D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 0 1 1 -1 0 0 Eigenvalues --- 0.00151 0.00176 0.00303 0.00368 0.00697 Eigenvalues --- 0.00868 0.01129 0.01358 0.01697 0.01765 Eigenvalues --- 0.01835 0.01869 0.01937 0.02111 0.02125 Eigenvalues --- 0.02183 0.02192 0.02221 0.02230 0.02236 Eigenvalues --- 0.02246 0.02257 0.02267 0.02280 0.02284 Eigenvalues --- 0.02301 0.02311 0.02317 0.02334 0.02398 Eigenvalues --- 0.02501 0.02594 0.02657 0.03772 0.04555 Eigenvalues --- 0.04926 0.05015 0.05385 0.05461 0.05604 Eigenvalues --- 0.05706 0.05994 0.06450 0.06741 0.07305 Eigenvalues --- 0.07645 0.08151 0.08330 0.09528 0.12789 Eigenvalues --- 0.15548 0.15681 0.15871 0.15933 0.15991 Eigenvalues --- 0.15999 0.16001 0.16001 0.16006 0.16012 Eigenvalues --- 0.16032 0.16107 0.16253 0.16689 0.17112 Eigenvalues --- 0.19029 0.19625 0.20907 0.22056 0.22248 Eigenvalues --- 0.22702 0.23014 0.23151 0.23750 0.24067 Eigenvalues --- 0.24461 0.24635 0.24891 0.25002 0.25019 Eigenvalues --- 0.25440 0.25808 0.26032 0.26197 0.27297 Eigenvalues --- 0.29649 0.29817 0.30605 0.30972 0.32508 Eigenvalues --- 0.33741 0.34640 0.34743 0.34987 0.35051 Eigenvalues --- 0.35132 0.35280 0.35496 0.35864 0.35951 Eigenvalues --- 0.35992 0.36025 0.36032 0.36048 0.36193 Eigenvalues --- 0.36480 0.36529 0.36716 0.37299 0.38224 Eigenvalues --- 0.39248 0.41214 0.41438 0.42742 0.42925 Eigenvalues --- 0.43471 0.44228 0.46128 0.46459 0.47152 Eigenvalues --- 0.47245 0.47518 0.47955 0.48264 0.48503 Eigenvalues --- 0.48853 0.50180 0.50731 0.52680 0.52943 Eigenvalues --- 0.53066 0.54000 0.54757 0.56204 0.60707 Eigenvalues --- 0.64898 0.68737 1.29022 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 61 60 59 58 57 RFO step: Lambda=-4.28182969D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.50553173D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00008186 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27545 0.00000 0.00000 0.00000 0.00000 3.27545 R2 3.23734 -0.00000 0.00000 -0.00000 -0.00000 3.23734 R3 2.56532 0.00000 0.00000 0.00000 0.00000 2.56532 R4 2.53478 -0.00000 0.00000 -0.00000 -0.00000 2.53478 R5 2.65006 -0.00000 0.00000 -0.00000 -0.00000 2.65006 R6 1.83392 0.00000 0.00000 0.00000 0.00000 1.83392 R7 2.54775 -0.00000 0.00000 -0.00000 -0.00000 2.54774 R8 2.54093 0.00000 0.00000 0.00000 0.00000 2.54093 R9 2.72097 -0.00000 0.00000 0.00000 0.00000 2.72097 R10 2.49165 -0.00000 0.00000 -0.00000 -0.00000 2.49165 R11 2.56303 -0.00000 0.00000 0.00000 0.00000 2.56303 R12 2.48691 0.00000 0.00000 -0.00000 -0.00000 2.48691 R13 2.45779 -0.00000 0.00000 -0.00000 -0.00000 2.45779 R14 2.60049 0.00000 0.00000 0.00000 0.00000 2.60049 R15 2.18994 -0.00000 0.00000 0.00000 0.00000 2.18994 R16 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R17 2.03596 0.00000 0.00000 0.00000 0.00000 2.03596 R18 2.92436 -0.00000 0.00000 0.00000 0.00000 2.92436 R19 2.05397 0.00000 0.00000 -0.00000 -0.00000 2.05397 R20 2.05527 -0.00000 0.00000 -0.00000 -0.00000 2.05527 R21 2.95011 -0.00000 0.00000 -0.00000 -0.00000 2.95011 R22 2.86655 -0.00000 0.00000 0.00000 0.00000 2.86655 R23 2.88940 -0.00000 0.00000 0.00000 0.00000 2.88940 R24 2.83308 0.00000 0.00000 0.00000 0.00000 2.83308 R25 2.06002 0.00000 0.00000 0.00000 0.00000 2.06002 R26 2.05621 -0.00000 0.00000 0.00000 0.00000 2.05621 R27 2.05719 0.00000 0.00000 0.00000 0.00000 2.05719 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58350 0.00000 0.00000 0.00000 0.00000 2.58350 R30 2.03345 0.00000 0.00000 -0.00000 -0.00000 2.03345 R31 2.77062 0.00000 0.00000 0.00000 0.00000 2.77062 R32 2.69818 -0.00000 0.00000 -0.00000 -0.00000 2.69817 R33 2.64210 0.00000 0.00000 0.00000 0.00000 2.64210 R34 2.64100 0.00000 0.00000 0.00000 0.00000 2.64100 R35 2.61008 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-0.00000 0.00000 0.00000 0.00000 -0.01415 D103 -0.00351 -0.00000 0.00000 0.00000 0.00000 -0.00351 D104 3.13152 0.00000 0.00000 0.00000 0.00000 3.13152 D105 0.03077 0.00000 0.00000 0.00000 0.00000 0.03078 D106 -3.13430 0.00000 0.00000 0.00000 0.00000 -3.13430 D107 -3.11498 0.00000 0.00000 -0.00000 -0.00000 -3.11499 D108 0.00313 0.00000 0.00000 -0.00000 -0.00000 0.00313 D109 -3.14026 0.00000 0.00000 0.00000 0.00000 -3.14026 D110 -0.00066 0.00000 0.00000 -0.00000 -0.00000 -0.00066 D111 0.00795 -0.00000 0.00000 -0.00000 -0.00000 0.00795 D112 -3.13564 -0.00000 0.00000 -0.00000 -0.00000 -3.13564 D113 -3.13826 -0.00000 0.00000 -0.00000 -0.00000 -3.13826 D114 -0.00363 -0.00000 0.00000 -0.00000 -0.00000 -0.00363 D115 0.00534 0.00000 0.00000 0.00000 0.00000 0.00534 D116 3.13996 0.00000 0.00000 0.00000 0.00000 3.13996 D117 -0.00564 -0.00000 0.00000 -0.00000 -0.00000 -0.00564 D118 3.13151 -0.00000 0.00000 -0.00000 -0.00000 3.13151 D119 -3.14016 -0.00000 0.00000 -0.00000 -0.00000 -3.14016 D120 -0.00302 -0.00000 0.00000 0.00000 0.00000 -0.00302 D121 3.11986 0.00000 0.00000 0.00000 0.00000 3.11986 D122 0.00151 0.00000 0.00000 0.00000 0.00000 0.00151 D123 -0.01739 0.00000 0.00000 0.00000 0.00000 -0.01739 D124 -3.13574 -0.00000 0.00000 -0.00000 -0.00000 -3.13574 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000514 0.000006 NO RMS Displacement 0.000082 0.000004 NO Predicted change in Energy=-4.322277D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901169 8.086252 6.690727 2 9 0 -1.728356 11.014404 3.034139 3 9 0 2.309205 9.219913 -0.088470 4 8 0 1.183013 8.321545 4.465782 5 7 0 1.082131 11.276518 4.991507 6 7 0 2.353328 11.065633 5.388058 7 7 0 2.189158 12.999811 4.228905 8 7 0 -0.473195 7.322554 6.508637 9 7 0 3.562782 4.013049 12.045137 10 6 0 2.973085 12.125750 4.907888 11 6 0 1.006505 12.426884 4.299481 12 6 0 0.044204 10.308586 5.234527 13 6 0 0.064046 9.132849 4.228537 14 6 0 -1.251579 8.307431 4.386450 15 6 0 -1.243569 7.077598 3.477985 16 6 0 -1.419516 7.883127 5.814515 17 6 0 -2.169807 7.365865 8.062205 18 6 0 -0.873579 7.026023 7.791395 19 6 0 2.812878 4.526016 11.325775 20 6 0 0.072000 6.389154 8.713283 21 6 0 -0.186779 6.321668 10.085605 22 6 0 0.705681 5.710416 10.944430 23 6 0 1.886749 5.156852 10.440914 24 6 0 2.159113 5.225120 9.072437 25 6 0 1.257326 5.836032 8.221113 26 6 0 0.181195 9.636753 2.802572 27 6 0 1.215613 9.197557 1.983103 28 6 0 1.303564 9.659242 0.682824 29 6 0 0.394430 10.553032 0.148335 30 6 0 -0.638784 11.002672 0.958328 31 6 0 -0.723223 10.538865 2.255424 32 1 0 4.028662 12.277064 5.059645 33 1 0 0.081422 12.794391 3.887272 34 1 0 1.035040 7.887692 5.321168 35 1 0 -2.084301 8.956797 4.115810 36 1 0 -2.728271 7.215730 8.969661 37 1 0 -1.085815 6.764682 10.490622 38 1 0 0.500970 5.664286 12.004109 39 1 0 3.072695 4.797860 8.685274 40 1 0 1.460807 5.884353 7.161763 41 1 0 1.945464 8.504541 2.369589 42 1 0 0.500668 10.889580 -0.871972 43 1 0 -1.373821 11.708007 0.599942 44 1 0 -0.910497 10.826684 5.195708 45 1 0 0.187971 9.910930 6.236565 46 1 0 -0.384015 6.452773 3.711898 47 1 0 -2.151550 6.493618 3.618087 48 1 0 -1.181238 7.376853 2.433267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829099 0.000000 3 F 8.625004 5.410432 0.000000 4 O 4.656854 4.216297 4.776671 0.000000 5 N 5.378832 3.434943 5.616182 3.003070 0.000000 6 N 6.179272 4.712080 5.779358 3.122539 1.348208 7 N 7.490999 4.551508 5.739492 4.791098 2.185591 8 N 2.551755 5.222769 7.406992 2.813230 4.511602 9 N 9.329703 12.578282 13.263006 9.037315 10.424265 10 C 7.348668 5.181657 5.817922 4.227505 2.074583 11 C 6.311027 3.328011 5.588900 4.112496 1.344605 12 C 3.966675 2.912362 5.886402 2.415821 1.439876 13 C 3.993776 2.859989 4.866710 1.402351 2.492777 14 C 2.842492 3.063293 5.791089 2.435925 3.824628 15 C 3.753230 3.991297 5.470952 2.900250 5.032948 16 C 1.733293 4.198900 7.108838 2.963857 4.295426 17 C 1.713126 6.228014 9.483277 5.008891 5.941170 18 C 2.539031 6.266523 8.776989 4.119180 5.452603 19 C 8.173695 11.466177 12.351978 8.007621 9.417416 20 C 3.976256 7.542340 9.512578 4.796847 6.225617 21 C 4.691147 8.609378 10.869294 6.120314 7.218760 22 C 6.062009 9.830032 11.688145 7.001337 8.158462 23 C 6.750515 10.111390 11.294019 6.797994 8.233696 24 C 6.282123 9.224384 9.995155 5.635768 7.377892 25 C 4.969774 7.914198 9.033619 4.503976 6.329292 26 C 5.198343 2.365994 3.613904 2.345140 2.879575 27 C 6.351741 3.615600 2.342618 2.632898 3.659288 28 C 7.499932 4.069114 1.341349 4.014317 4.607533 29 C 7.729739 3.612056 2.345132 4.923591 4.944965 30 C 6.817939 2.344418 3.600646 4.775942 4.393526 31 C 5.516400 1.357507 4.053282 3.665505 3.359998 32 H 8.261108 6.232194 6.229429 4.908821 3.112520 33 H 6.238733 2.677963 5.791928 4.642686 2.127133 34 H 4.172393 4.758485 5.715111 0.970468 3.405148 35 H 2.838190 2.351691 6.086714 3.346844 4.021721 36 H 2.445657 7.117595 10.556639 6.066785 6.843600 37 H 4.413758 8.606517 11.378555 6.623450 7.436190 38 H 6.758143 10.679607 12.733525 8.022005 9.000638 39 H 7.104843 9.676303 9.854748 5.813034 7.718761 40 H 4.908876 7.316109 8.025685 3.644912 5.824847 41 H 6.506693 4.498666 2.585753 2.238045 3.911989 42 H 8.753603 4.499092 2.583111 5.962551 5.904930 43 H 7.248970 2.555797 4.497688 5.740231 5.050121 44 H 3.702409 2.318731 6.393021 3.345340 2.052953 45 H 3.616422 3.891722 6.706952 2.579133 2.052930 46 H 4.228208 4.803653 5.417868 2.552690 5.201491 47 H 3.541120 4.577946 6.408555 3.896051 5.934569 48 H 4.646222 3.727219 4.683932 3.257797 5.184093 6 7 8 9 10 6 N 0.000000 7 N 2.260892 0.000000 8 N 4.822403 6.672072 0.000000 9 N 9.773353 11.989255 7.608861 0.000000 10 C 1.318526 1.356297 6.124536 10.821460 0.000000 11 C 2.202711 1.316014 5.755351 11.718463 2.080451 12 C 2.434902 3.585358 3.287468 9.919607 3.462243 13 C 3.212624 4.412425 2.960515 9.977612 4.228650 14 C 4.648253 5.820818 2.465673 10.013755 5.718326 15 C 5.700041 6.886226 3.136612 10.290218 6.731169 16 C 4.954246 6.458881 1.300604 8.866874 6.173878 17 C 6.426360 8.089259 2.300858 7.743882 7.684762 18 C 5.701526 7.599857 1.376120 6.844971 7.008470 19 C 8.845014 11.070673 6.467126 1.158867 9.948412 20 C 6.175033 8.263945 2.455390 5.378911 7.470332 21 C 7.143129 9.194759 3.725387 4.819616 8.395288 22 C 7.890904 10.021690 4.864669 3.500805 9.096015 23 C 7.788629 10.009621 5.071726 2.586678 8.964376 24 C 6.908253 9.160051 4.230998 3.503762 8.100908 25 C 6.047821 8.253833 2.852547 4.823023 7.313128 26 C 3.666687 4.168513 4.417993 11.335175 4.292099 27 C 4.046951 4.522007 5.181521 11.559967 4.496375 28 C 5.021868 4.951602 6.523578 12.887425 5.169345 29 C 5.617360 5.085158 7.186250 13.940722 5.637042 30 C 5.345951 4.762613 6.661577 13.763187 5.468630 31 C 4.422221 4.293349 5.338257 12.521765 4.818346 32 H 2.093362 2.143891 6.849340 10.830886 1.077111 33 H 3.225294 2.145101 6.092632 12.481290 3.138543 34 H 3.441172 5.353390 2.001059 8.161746 4.678456 35 H 5.075268 5.883978 3.315423 10.918077 6.020531 36 H 7.312474 8.950500 3.339673 7.700199 8.550541 37 H 7.507466 9.423979 4.067276 5.621161 8.739716 38 H 8.739446 10.821908 5.822290 3.478930 9.910511 39 H 7.118574 9.376133 4.866741 3.484938 8.244788 40 H 5.548719 7.730581 2.497069 5.636260 6.806025 41 H 3.979535 4.870718 4.937481 10.789135 4.540057 42 H 6.530797 5.772609 8.255026 14.950415 6.406851 43 H 6.101666 5.247184 7.413231 14.648376 6.134207 44 H 3.278208 3.907051 3.767485 10.646621 4.105194 45 H 2.596550 4.192449 2.685304 8.939455 3.798377 46 H 5.619701 7.053526 2.930225 9.537942 6.699491 47 H 6.658081 7.845087 3.443732 10.479599 7.723107 48 H 5.901782 6.797171 4.136775 11.234276 6.777475 11 12 13 14 15 11 C 0.000000 12 C 2.507493 0.000000 13 C 3.426942 1.547504 0.000000 14 C 4.698554 2.530398 1.561128 0.000000 15 C 5.861105 3.896548 2.548969 1.529007 0.000000 16 C 5.369044 2.891663 2.505611 1.499202 2.477743 17 C 7.061230 4.642975 4.775913 3.903955 4.685733 18 C 6.700558 4.260883 4.244033 3.657669 4.329557 19 C 10.726393 8.843472 8.896616 8.886684 9.195279 20 C 7.537183 5.240655 5.257458 4.914584 5.441785 21 C 8.495694 6.283457 6.501607 6.128411 6.734158 22 C 9.452872 7.360959 7.564917 7.320004 7.836873 23 C 9.557478 7.552603 7.597659 7.512109 7.872137 24 C 8.716365 6.711484 6.566812 6.564445 6.804985 25 C 7.673424 5.513175 5.313528 5.206444 5.503929 26 C 3.272110 2.526763 1.516911 2.515672 3.005895 27 C 3.979684 3.630198 2.524335 3.557448 3.574419 28 C 4.563803 4.767141 3.792832 4.698190 4.578831 29 C 4.595430 5.104092 4.332911 5.070866 5.084117 30 C 3.987312 4.385670 3.832032 4.403619 4.703258 31 C 3.276392 3.084967 2.547518 3.130452 3.707530 32 H 3.119893 4.447628 5.127866 6.640190 7.571824 33 H 1.077384 2.827668 3.677453 4.707323 5.882588 34 H 4.652840 2.617249 1.920179 2.505695 3.040664 35 H 4.650625 2.758512 2.158494 1.090113 2.155236 36 H 7.931913 5.586018 5.826717 4.937434 5.690512 37 H 8.646882 6.439157 6.792945 6.298291 7.021388 38 H 10.263995 8.222250 8.525336 8.251447 8.816783 39 H 9.039155 7.172693 6.906997 7.035363 7.137451 40 H 7.155680 5.029398 4.594287 4.575009 4.723103 41 H 4.471119 3.882942 2.718491 3.785190 3.665330 42 H 5.418773 6.151035 5.412202 6.114643 6.041166 43 H 4.457502 5.044655 4.676067 5.090825 5.453511 44 H 2.653066 1.086915 2.180420 2.667935 4.137289 45 H 3.279072 1.087603 2.157069 2.840149 4.205573 46 H 6.161883 4.167622 2.765951 2.155793 1.088097 47 H 6.755832 4.689158 3.499580 2.165698 1.088619 48 H 5.811350 4.236015 2.803078 2.164681 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.425409 0.000000 18 C 2.222775 1.367128 0.000000 19 C 7.717341 6.598696 5.686110 0.000000 20 C 3.586005 2.530528 1.466151 4.220049 0.000000 21 C 4.711688 3.019419 2.496239 3.709493 1.398137 22 C 5.962648 4.395016 3.763843 2.447143 2.416662 23 C 6.306150 5.195541 4.258305 1.427813 2.792237 24 C 5.521380 4.933853 3.752537 2.448201 2.416610 25 C 4.140990 3.756446 2.478203 3.711443 1.397559 26 C 3.835268 6.192567 5.728596 10.280583 6.745022 27 C 4.832323 7.195252 6.543434 10.566933 7.381754 28 C 6.074866 8.472258 7.887051 11.912197 8.757768 29 C 6.521072 8.908574 8.512579 12.927064 9.528912 30 C 5.824401 8.126221 7.909467 12.702165 9.051468 31 C 4.494985 6.773421 6.558173 11.442449 7.717280 32 H 7.039826 8.459094 7.685561 10.040979 7.979456 33 H 5.485216 7.208814 7.030525 11.452433 8.019821 34 H 2.503649 4.249310 3.238414 7.107523 3.831384 35 H 2.116673 4.255868 4.324773 9.777412 5.690271 36 H 3.480403 1.076056 2.205489 6.594708 2.930951 37 H 4.819570 2.726476 2.720141 4.572627 2.154180 38 H 6.850007 5.056385 4.635803 2.664716 3.396908 39 H 6.159553 5.870835 4.619178 2.667143 3.396641 40 H 3.755853 4.023311 2.673799 4.583904 2.142620 41 H 4.855591 7.116033 6.287209 9.838411 6.944579 42 H 7.578586 9.968326 9.584860 13.950852 10.597863 43 H 6.467114 8.670246 8.595825 13.570296 9.808511 44 H 3.050664 4.666898 4.602606 9.546710 5.747200 45 H 2.621856 3.920388 3.444862 7.860502 4.307028 46 H 2.745756 4.790404 4.148564 8.479602 5.022534 47 H 2.700168 4.528945 4.396950 9.376858 5.560226 48 H 3.427233 5.715097 5.378408 10.156620 6.479564 21 22 23 24 25 21 C 0.000000 22 C 1.381194 0.000000 23 C 2.404696 1.398172 0.000000 24 C 2.780672 2.419160 1.396986 0.000000 25 C 2.407823 2.781465 2.405197 1.382456 0.000000 26 C 8.010478 9.054340 9.017910 7.917441 6.705530 27 C 8.711370 9.629411 9.397461 8.181020 7.086209 28 C 10.088251 11.011415 10.762524 9.527802 8.452507 29 C 10.816264 11.836531 11.716781 10.542312 9.389591 30 C 10.267584 11.381467 11.422406 10.346356 9.112488 31 C 8.909784 10.042634 10.138060 9.111279 7.850392 32 H 8.859851 9.423045 9.178413 8.326321 7.691688 33 H 8.965903 10.018777 10.224551 9.407263 8.281527 34 H 5.161892 6.039047 5.864699 4.735488 3.559270 35 H 6.795803 8.059345 8.379484 7.516656 6.144848 36 H 2.916137 4.237654 5.263267 5.278220 4.283558 37 H 1.081002 2.127646 3.379901 3.861484 3.391662 38 H 2.141450 1.080256 2.149756 3.396616 3.861687 39 H 3.860970 3.396955 2.148863 1.080315 2.142151 40 H 3.384470 3.861223 3.385781 2.138433 1.079797 41 H 8.297487 9.103411 8.738235 7.465146 6.467983 42 H 11.891462 12.903221 12.758008 11.564074 10.430487 43 H 10.972671 12.136880 12.263510 11.237998 9.974230 44 H 6.688051 7.863590 8.214851 7.471884 6.225684 45 H 5.276205 6.330587 6.569905 5.821029 4.656903 46 H 6.378105 7.351738 7.219102 6.058878 4.838119 47 H 6.761559 7.902688 8.040259 7.066883 5.765476 48 H 7.788494 8.875662 8.857954 7.737343 6.466830 26 27 28 29 30 26 C 0.000000 27 C 1.390843 0.000000 28 C 2.398656 1.382612 0.000000 29 C 2.816027 2.424465 1.382412 0.000000 30 C 2.437075 2.783414 2.377692 1.387730 0.000000 31 C 1.389658 2.373258 2.711950 2.385199 1.380110 32 H 5.183496 5.182829 5.782362 6.348299 6.342706 33 H 3.340241 4.224863 4.646641 4.370505 3.508228 34 H 3.183016 3.590408 4.972397 5.854282 5.615973 35 H 2.705439 3.936475 4.874059 4.942967 4.030485 36 H 7.235974 8.264008 9.534049 9.935020 9.104303 37 H 8.304229 9.142938 10.501453 11.113308 10.441504 38 H 10.027514 10.649660 12.032261 12.824607 12.320985 39 H 8.147505 8.229531 9.529012 10.638347 10.582082 40 H 5.892407 6.152719 7.500077 8.492461 8.311923 41 H 2.140567 1.078112 2.142556 3.396468 3.861432 42 H 3.895370 3.394929 2.139103 1.079619 2.158967 43 H 3.399962 3.862727 3.372343 2.159775 1.079916 44 H 2.887010 4.182729 5.160534 5.220507 4.249727 45 H 3.444928 4.433609 5.670268 6.125477 5.453000 46 H 3.359176 3.616819 4.722781 5.487903 5.324344 47 H 3.998257 4.617602 5.529445 5.916083 5.449252 48 H 2.664536 3.043436 3.800999 4.218027 3.951742 31 32 33 34 35 31 C 0.000000 32 H 5.784929 0.000000 33 H 2.897892 4.150035 0.000000 34 H 4.418030 5.319469 5.200110 0.000000 35 H 2.795801 7.020207 4.412449 3.510863 0.000000 36 H 7.755282 9.303841 8.052733 5.284462 5.196718 37 H 9.066113 9.275761 9.017986 5.699336 6.814732 38 H 10.968000 10.217584 10.811913 7.063318 8.930258 39 H 9.418657 8.366453 9.793521 5.001631 8.048066 40 H 7.106801 7.202745 7.770046 2.753622 5.593346 41 H 3.357589 5.080162 4.917401 3.149792 4.415068 42 H 3.376613 7.039597 5.143391 6.903033 5.941017 43 H 2.128566 7.028485 3.755596 6.533559 4.520538 44 H 2.960266 5.149505 2.562768 3.526830 2.457737 45 H 4.132077 4.662042 3.720871 2.376756 3.251337 46 H 4.351152 7.430377 6.361094 2.581174 3.053565 47 H 4.501221 8.586115 6.690170 3.872762 2.513863 48 H 3.199957 7.619251 5.749622 3.675978 2.478447 36 37 38 39 40 36 H 0.000000 37 H 2.283513 0.000000 38 H 4.694982 2.453447 0.000000 39 H 6.291119 4.941748 4.287088 0.000000 40 H 4.752834 4.282705 4.941460 2.469765 0.000000 41 H 8.189369 8.841207 10.147787 7.409319 5.483175 42 H 10.990038 12.191811 13.895940 11.621760 9.513939 43 H 9.595169 11.060966 13.042102 11.527976 9.219954 44 H 5.530462 6.675831 8.660076 8.024314 5.823666 45 H 4.820620 5.442280 7.169136 6.360919 4.323126 46 H 5.807040 6.822090 8.376495 6.278698 3.953231 47 H 5.430782 6.959958 8.834536 7.472933 5.096858 48 H 6.718907 8.081140 9.867306 7.989665 5.618418 41 42 43 44 45 41 H 0.000000 42 H 4.275928 0.000000 43 H 4.940800 2.519933 0.000000 44 H 4.640669 6.229934 4.702389 0.000000 45 H 4.474396 7.182397 6.118840 1.768791 0.000000 46 H 3.382014 6.440480 6.187202 4.648653 4.319718 47 H 4.731605 6.820511 6.074859 4.775413 4.899777 48 H 3.324455 5.108097 4.707129 4.427834 4.770886 46 47 48 46 H 0.000000 47 H 1.770494 0.000000 48 H 1.767593 1.767882 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393417 0.0703521 0.0656438 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.7052982453 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.6654757064 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65150.chk" B after Tr= -0.000040 -0.000028 0.000037 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= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 3563 3314. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 2.87D-15 for 1367 31. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54787844 A.U. after 5 cycles NFock= 5 Conv=0.35D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000268 0.000000629 -0.000000465 2 9 0.000000999 0.000001025 0.000000289 3 9 0.000001060 0.000000742 0.000000404 4 8 0.000000253 -0.000000141 0.000000263 5 7 0.000000556 -0.000000007 0.000000708 6 7 0.000000729 -0.000000279 0.000001245 7 7 0.000001435 -0.000000044 0.000001637 8 7 -0.000000533 0.000000056 -0.000000487 9 7 -0.000002272 -0.000002237 -0.000000646 10 6 0.000001006 -0.000000667 0.000000661 11 6 0.000000999 -0.000000276 0.000000965 12 6 0.000000580 -0.000000100 0.000000219 13 6 0.000000131 0.000000682 0.000000114 14 6 0.000000324 0.000000664 -0.000000354 15 6 -0.000000119 0.000000892 -0.000000413 16 6 -0.000000209 0.000000087 -0.000000347 17 6 -0.000000821 0.000000012 -0.000000658 18 6 -0.000000701 -0.000000194 -0.000000579 19 6 -0.000001491 -0.000002080 -0.000000280 20 6 -0.000001022 -0.000000650 -0.000000411 21 6 -0.000001258 -0.000000894 -0.000000619 22 6 -0.000001607 -0.000001240 -0.000000663 23 6 -0.000001691 -0.000001497 -0.000000433 24 6 -0.000001482 -0.000001219 -0.000000663 25 6 -0.000001035 -0.000000893 -0.000000538 26 6 0.000000765 0.000000563 0.000000171 27 6 0.000000762 0.000000449 0.000000336 28 6 0.000000783 0.000000971 0.000000397 29 6 0.000001462 0.000001136 0.000000397 30 6 0.000001300 0.000001195 0.000000503 31 6 0.000000848 0.000001106 0.000000217 32 1 0.000000994 -0.000000813 0.000001428 33 1 0.000001300 0.000000554 0.000000865 34 1 -0.000000127 -0.000000110 -0.000000141 35 1 0.000000246 0.000000929 -0.000000275 36 1 -0.000000802 -0.000000091 -0.000000723 37 1 -0.000001187 -0.000000727 -0.000000616 38 1 -0.000001678 -0.000001518 -0.000000559 39 1 -0.000001348 -0.000001452 -0.000000420 40 1 -0.000000931 -0.000000667 -0.000000436 41 1 0.000000445 0.000000356 0.000000265 42 1 0.000001549 0.000001378 0.000000577 43 1 0.000001489 0.000001531 0.000000483 44 1 0.000000561 0.000000396 0.000000275 45 1 0.000000247 -0.000000169 0.000000285 46 1 -0.000000258 0.000000567 -0.000000600 47 1 -0.000000232 0.000001032 -0.000000842 48 1 0.000000248 0.000001011 -0.000000535 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002272 RMS 0.000000867 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000267 RMS 0.000000067 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 67 DE= 4.55D-12 DEPred=-4.32D-11 R=-1.05D-01 Trust test=-1.05D-01 RLast= 2.32D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 0 1 1 -1 0 0 Eigenvalues --- 0.00158 0.00201 0.00297 0.00361 0.00691 Eigenvalues --- 0.00862 0.01131 0.01360 0.01696 0.01762 Eigenvalues --- 0.01831 0.01867 0.01937 0.02112 0.02125 Eigenvalues --- 0.02183 0.02192 0.02221 0.02230 0.02237 Eigenvalues --- 0.02246 0.02257 0.02267 0.02280 0.02284 Eigenvalues --- 0.02302 0.02311 0.02317 0.02334 0.02398 Eigenvalues --- 0.02502 0.02594 0.02656 0.03766 0.04555 Eigenvalues --- 0.04880 0.05012 0.05379 0.05452 0.05603 Eigenvalues --- 0.05707 0.05999 0.06428 0.06734 0.07285 Eigenvalues --- 0.07590 0.08143 0.08280 0.09521 0.12785 Eigenvalues --- 0.15499 0.15648 0.15886 0.15929 0.15994 Eigenvalues --- 0.15999 0.16001 0.16001 0.16006 0.16011 Eigenvalues --- 0.16033 0.16124 0.16244 0.16684 0.17099 Eigenvalues --- 0.19019 0.19635 0.20907 0.22057 0.22208 Eigenvalues --- 0.22729 0.23018 0.23093 0.23755 0.24049 Eigenvalues --- 0.24458 0.24635 0.24884 0.25003 0.25017 Eigenvalues --- 0.25445 0.25765 0.25991 0.26195 0.27290 Eigenvalues --- 0.29623 0.29782 0.30603 0.30952 0.32509 Eigenvalues --- 0.33744 0.34606 0.34749 0.34989 0.35051 Eigenvalues --- 0.35131 0.35287 0.35494 0.35865 0.35950 Eigenvalues --- 0.35991 0.36024 0.36034 0.36045 0.36192 Eigenvalues --- 0.36480 0.36528 0.36711 0.37300 0.38222 Eigenvalues --- 0.39235 0.41204 0.41452 0.42741 0.42923 Eigenvalues --- 0.43434 0.44202 0.46127 0.46429 0.47154 Eigenvalues --- 0.47238 0.47516 0.47949 0.48253 0.48494 Eigenvalues --- 0.48850 0.50095 0.50728 0.52633 0.52927 Eigenvalues --- 0.53043 0.53987 0.54759 0.56174 0.60682 Eigenvalues --- 0.64867 0.68662 1.29040 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 61 60 59 58 RFO step: Lambda=-7.26349567D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.47930 0.52070 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004231 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27545 0.00000 -0.00000 0.00000 0.00000 3.27545 R2 3.23734 -0.00000 0.00000 -0.00000 0.00000 3.23734 R3 2.56532 -0.00000 -0.00000 -0.00000 -0.00000 2.56532 R4 2.53478 0.00000 0.00000 0.00000 0.00000 2.53478 R5 2.65006 0.00000 0.00000 0.00000 0.00000 2.65006 R6 1.83392 -0.00000 -0.00000 -0.00000 -0.00000 1.83392 R7 2.54774 0.00000 0.00000 0.00000 0.00000 2.54774 R8 2.54093 -0.00000 -0.00000 -0.00000 -0.00000 2.54093 R9 2.72097 -0.00000 -0.00000 0.00000 -0.00000 2.72097 R10 2.49165 0.00000 0.00000 -0.00000 0.00000 2.49165 R11 2.56303 -0.00000 -0.00000 -0.00000 -0.00000 2.56303 R12 2.48691 0.00000 0.00000 0.00000 0.00000 2.48691 R13 2.45779 -0.00000 0.00000 -0.00000 0.00000 2.45779 R14 2.60049 -0.00000 -0.00000 -0.00000 -0.00000 2.60049 R15 2.18994 -0.00000 -0.00000 -0.00000 -0.00000 2.18994 R16 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R17 2.03596 0.00000 -0.00000 0.00000 0.00000 2.03596 R18 2.92436 -0.00000 -0.00000 -0.00000 -0.00000 2.92436 R19 2.05397 0.00000 0.00000 0.00000 0.00000 2.05397 R20 2.05527 0.00000 0.00000 -0.00000 0.00000 2.05527 R21 2.95011 -0.00000 0.00000 -0.00000 0.00000 2.95011 R22 2.86655 0.00000 -0.00000 -0.00000 -0.00000 2.86655 R23 2.88940 -0.00000 -0.00000 -0.00000 -0.00000 2.88940 R24 2.83308 0.00000 -0.00000 0.00000 -0.00000 2.83308 R25 2.06002 0.00000 -0.00000 0.00000 0.00000 2.06002 R26 2.05621 -0.00000 -0.00000 -0.00000 -0.00000 2.05621 R27 2.05719 0.00000 -0.00000 0.00000 -0.00000 2.05719 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58350 0.00000 -0.00000 0.00000 -0.00000 2.58350 R30 2.03345 0.00000 0.00000 0.00000 0.00000 2.03345 R31 2.77062 -0.00000 -0.00000 0.00000 -0.00000 2.77062 R32 2.69817 0.00000 0.00000 0.00000 0.00000 2.69818 R33 2.64210 -0.00000 -0.00000 -0.00000 -0.00000 2.64210 R34 2.64100 0.00000 -0.00000 0.00000 -0.00000 2.64100 R35 2.61008 0.00000 0.00000 -0.00000 0.00000 2.61008 R36 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 R37 2.64216 0.00000 0.00000 -0.00000 -0.00000 2.64216 R38 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R39 2.63992 0.00000 0.00000 0.00000 0.00000 2.63992 R40 2.61246 -0.00000 -0.00000 -0.00000 -0.00000 2.61246 R41 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R42 2.04052 0.00000 0.00000 0.00000 0.00000 2.04052 R43 2.62831 -0.00000 -0.00000 -0.00000 -0.00000 2.62831 R44 2.62607 0.00000 0.00000 0.00000 0.00000 2.62607 R45 2.61276 0.00000 0.00000 0.00000 0.00000 2.61276 R46 2.03734 -0.00000 -0.00000 -0.00000 -0.00000 2.03734 R47 2.61238 -0.00000 -0.00000 -0.00000 -0.00000 2.61238 R48 2.62243 0.00000 0.00000 0.00000 0.00000 2.62243 R49 2.04018 -0.00000 -0.00000 -0.00000 -0.00000 2.04018 R50 2.60803 -0.00000 -0.00000 -0.00000 -0.00000 2.60803 R51 2.04074 0.00000 0.00000 0.00000 0.00000 2.04075 A1 1.56128 -0.00000 0.00000 -0.00000 0.00000 1.56128 A2 1.86094 0.00000 0.00000 0.00000 0.00000 1.86094 A3 1.91584 -0.00000 -0.00000 -0.00000 -0.00000 1.91584 A4 2.12337 0.00000 0.00000 -0.00000 -0.00000 2.12337 A5 2.24138 -0.00000 -0.00000 0.00000 0.00000 2.24138 A6 1.78269 0.00000 -0.00000 0.00000 -0.00000 1.78269 A7 1.78443 0.00000 0.00000 -0.00000 0.00000 1.78443 A8 1.95915 0.00000 -0.00000 0.00000 -0.00000 1.95915 A9 2.01394 -0.00000 0.00000 0.00000 0.00000 2.01394 A10 2.12032 -0.00000 -0.00000 0.00000 -0.00000 2.12032 A11 2.14890 0.00000 0.00000 -0.00000 0.00000 2.14890 A12 1.92785 -0.00000 0.00000 0.00000 0.00000 1.92785 A13 2.13772 0.00000 0.00000 0.00000 0.00000 2.13772 A14 2.21756 -0.00000 -0.00000 -0.00000 -0.00000 2.21756 A15 1.97336 0.00000 0.00000 -0.00000 0.00000 1.97336 A16 1.88252 -0.00000 -0.00000 0.00000 -0.00000 1.88252 A17 1.88178 -0.00000 -0.00000 -0.00000 -0.00000 1.88178 A18 1.92858 -0.00000 -0.00000 0.00000 -0.00000 1.92858 A19 1.89594 -0.00000 -0.00000 -0.00000 -0.00000 1.89594 A20 1.90001 0.00000 0.00000 0.00000 0.00000 1.90001 A21 1.91750 0.00000 -0.00000 -0.00000 -0.00000 1.91750 A22 1.92777 0.00000 -0.00000 0.00000 -0.00000 1.92777 A23 1.86460 -0.00000 0.00000 -0.00000 0.00000 1.86460 A24 1.90197 -0.00000 -0.00000 0.00000 -0.00000 1.90197 A25 1.93874 0.00000 0.00000 0.00000 0.00000 1.93874 A26 1.91326 0.00000 0.00000 -0.00000 -0.00000 1.91326 A27 1.93988 0.00000 0.00000 0.00000 0.00000 1.93988 A28 1.91813 -0.00000 -0.00000 0.00000 -0.00000 1.91813 A29 1.87935 -0.00000 0.00000 -0.00000 0.00000 1.87935 A30 1.91655 -0.00000 0.00000 -0.00000 0.00000 1.91655 A31 1.91306 0.00000 0.00000 0.00000 0.00000 1.91307 A32 1.89601 0.00000 0.00000 0.00000 0.00000 1.89601 A33 1.91589 0.00000 0.00000 0.00000 0.00000 1.91589 A34 1.92905 -0.00000 -0.00000 0.00000 -0.00000 1.92905 A35 1.92775 0.00000 0.00000 0.00000 0.00000 1.92775 A36 1.89987 -0.00000 -0.00000 -0.00000 -0.00000 1.89987 A37 1.89543 -0.00000 -0.00000 -0.00000 -0.00000 1.89542 A38 1.89521 -0.00000 0.00000 0.00000 0.00000 1.89522 A39 1.98525 0.00000 0.00000 0.00000 0.00000 1.98525 A40 2.14614 0.00000 0.00000 0.00000 0.00000 2.14614 A41 2.15178 -0.00000 -0.00000 -0.00000 -0.00000 2.15178 A42 1.92914 -0.00000 -0.00000 -0.00000 -0.00000 1.92914 A43 2.10859 0.00000 0.00000 0.00000 0.00000 2.10859 A44 2.24521 -0.00000 -0.00000 -0.00000 -0.00000 2.24521 A45 1.98990 0.00000 0.00000 0.00000 0.00000 1.98990 A46 2.08527 -0.00000 0.00000 -0.00000 -0.00000 2.08527 A47 2.20796 -0.00000 -0.00000 0.00000 -0.00000 2.20796 A48 2.11620 -0.00000 -0.00000 0.00000 -0.00000 2.11620 A49 2.09149 -0.00000 -0.00000 -0.00000 -0.00000 2.09149 A50 2.07549 0.00000 0.00000 0.00000 0.00000 2.07549 A51 2.10841 -0.00000 -0.00000 -0.00000 -0.00000 2.10841 A52 2.09659 -0.00000 -0.00000 -0.00000 -0.00000 2.09659 A53 2.07805 0.00000 0.00000 0.00000 0.00000 2.07806 A54 2.09106 0.00000 -0.00000 0.00000 -0.00000 2.09106 A55 2.10181 0.00000 0.00000 -0.00000 0.00000 2.10181 A56 2.09028 -0.00000 -0.00000 -0.00000 -0.00000 2.09028 A57 2.09400 0.00000 0.00000 0.00000 0.00000 2.09400 A58 2.09695 -0.00000 -0.00000 -0.00000 -0.00000 2.09695 A59 2.09222 -0.00000 0.00000 -0.00000 0.00000 2.09222 A60 2.09169 0.00000 -0.00000 0.00000 -0.00000 2.09169 A61 2.09049 -0.00000 -0.00000 -0.00000 -0.00000 2.09049 A62 2.10100 0.00000 0.00000 -0.00000 0.00000 2.10100 A63 2.10747 -0.00000 -0.00000 -0.00000 -0.00000 2.10747 A64 2.08015 0.00000 -0.00000 -0.00000 -0.00000 2.08015 A65 2.09555 0.00000 0.00000 0.00000 0.00000 2.09555 A66 2.10180 0.00000 0.00000 0.00000 0.00000 2.10180 A67 2.13590 -0.00000 -0.00000 -0.00000 -0.00000 2.13590 A68 2.04547 0.00000 0.00000 0.00000 0.00000 2.04547 A69 2.08975 -0.00000 -0.00000 -0.00000 -0.00000 2.08975 A70 2.08893 0.00000 -0.00000 0.00000 -0.00000 2.08893 A71 2.10449 0.00000 0.00000 0.00000 0.00000 2.10449 A72 2.07042 -0.00000 -0.00000 -0.00000 -0.00000 2.07042 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0.00001 -0.90578 D7 -2.98557 0.00000 0.00001 0.00000 0.00001 -2.98556 D8 0.00637 -0.00000 -0.00000 -0.00000 -0.00000 0.00637 D9 3.07666 -0.00000 -0.00000 -0.00000 -0.00000 3.07665 D10 -0.00848 -0.00000 -0.00000 -0.00000 -0.00000 -0.00848 D11 -3.13962 0.00000 0.00000 0.00000 0.00000 -3.13962 D12 -3.07259 -0.00000 0.00000 0.00000 0.00000 -3.07259 D13 0.07945 0.00000 0.00000 0.00000 0.00000 0.07945 D14 -1.38410 -0.00000 0.00000 -0.00000 -0.00000 -1.38410 D15 2.76128 0.00000 0.00000 -0.00000 -0.00000 2.76128 D16 0.71209 -0.00000 0.00000 -0.00000 -0.00000 0.71209 D17 1.67181 -0.00000 -0.00000 -0.00000 -0.00001 1.67181 D18 -0.46599 0.00000 -0.00000 -0.00000 -0.00001 -0.46600 D19 -2.51518 -0.00000 -0.00000 -0.00000 -0.00001 -2.51518 D20 -0.00246 0.00000 0.00000 0.00000 0.00000 -0.00246 D21 3.13093 -0.00000 -0.00000 -0.00000 -0.00000 3.13093 D22 -0.00238 -0.00000 -0.00000 -0.00000 -0.00000 -0.00238 D23 -3.13562 0.00000 0.00000 0.00000 0.00000 -3.13562 D24 0.00638 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 0.000264 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-3.663363D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901154 8.086278 6.690733 2 9 0 -1.728367 11.014387 3.034130 3 9 0 2.309226 9.219935 -0.088459 4 8 0 1.183022 8.321557 4.465789 5 7 0 1.082109 11.276531 4.991511 6 7 0 2.353306 11.065659 5.388070 7 7 0 2.189124 12.999831 4.228908 8 7 0 -0.473192 7.322542 6.508631 9 7 0 3.562764 4.013007 12.045128 10 6 0 2.973056 12.125779 4.907897 11 6 0 1.006476 12.426893 4.299479 12 6 0 0.044190 10.308589 5.234526 13 6 0 0.064048 9.132851 4.228538 14 6 0 -1.251571 8.307421 4.386445 15 6 0 -1.243543 7.077584 3.477986 16 6 0 -1.419510 7.883123 5.814512 17 6 0 -2.169793 7.365891 8.062212 18 6 0 -0.873571 7.026029 7.791395 19 6 0 2.812866 4.525983 11.325767 20 6 0 0.072004 6.389153 8.713281 21 6 0 -0.186742 6.321730 10.085612 22 6 0 0.705713 5.710468 10.944436 23 6 0 1.886742 5.156831 10.440908 24 6 0 2.159073 5.225037 9.072421 25 6 0 1.257292 5.835960 8.221099 26 6 0 0.181199 9.636755 2.802572 27 6 0 1.215626 9.197569 1.983109 28 6 0 1.303578 9.659254 0.682830 29 6 0 0.394437 10.553034 0.148336 30 6 0 -0.638785 11.002665 0.958325 31 6 0 -0.723226 10.538858 2.255420 32 1 0 4.028631 12.277104 5.059660 33 1 0 0.081393 12.794391 3.887263 34 1 0 1.035046 7.887698 5.321171 35 1 0 -2.084296 8.956779 4.115798 36 1 0 -2.728252 7.215766 8.969672 37 1 0 -1.085745 6.764804 10.490636 38 1 0 0.501030 5.664387 12.004122 39 1 0 3.072626 4.797721 8.685250 40 1 0 1.460745 5.884234 7.161741 41 1 0 1.945483 8.504561 2.369600 42 1 0 0.500677 10.889583 -0.871970 43 1 0 -1.373827 11.707992 0.599934 44 1 0 -0.910515 10.826677 5.195703 45 1 0 0.187958 9.910934 6.236565 46 1 0 -0.383989 6.452764 3.711915 47 1 0 -2.151523 6.493601 3.618079 48 1 0 -1.181197 7.376834 2.433268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829078 0.000000 3 F 8.625004 5.410432 0.000000 4 O 4.656847 4.216297 4.776672 0.000000 5 N 5.378797 3.434943 5.616182 3.003071 0.000000 6 N 6.179239 4.712082 5.779361 3.122541 1.348209 7 N 7.490963 4.551507 5.739485 4.791096 2.185591 8 N 2.551755 5.222771 7.406993 2.813233 4.511612 9 N 9.329701 12.578293 13.263008 9.037320 10.424295 10 C 7.348634 5.181657 5.817918 4.227504 2.074583 11 C 6.310991 3.328010 5.588894 4.112494 1.344604 12 C 3.966643 2.912362 5.886402 2.415820 1.439876 13 C 3.993764 2.859989 4.866710 1.402351 2.492777 14 C 2.842494 3.063291 5.791090 2.435926 3.824628 15 C 3.753249 3.991300 5.470957 2.900248 5.032948 16 C 1.733293 4.198895 7.108840 2.963857 4.295421 17 C 1.713126 6.228000 9.483277 5.008884 5.941143 18 C 2.539031 6.266517 8.776988 4.119177 5.452596 19 C 8.173693 11.466185 12.351979 8.007626 9.417442 20 C 3.976255 7.542339 9.512577 4.796846 6.225620 21 C 4.691147 8.609357 10.869276 6.120291 7.218718 22 C 6.062009 9.830017 11.688130 7.001319 8.158434 23 C 6.750513 10.111396 11.294019 6.797997 8.233716 24 C 6.282120 9.224408 9.995173 5.635794 7.377957 25 C 4.969771 7.914222 9.033638 4.504005 6.329356 26 C 5.198334 2.365994 3.613904 2.345140 2.879576 27 C 6.351737 3.615600 2.342618 2.632899 3.659288 28 C 7.499928 4.069114 1.341349 4.014318 4.607533 29 C 7.729733 3.612056 2.345132 4.923592 4.944966 30 C 6.817927 2.344418 3.600646 4.775942 4.393526 31 C 5.516386 1.357507 4.053282 3.665505 3.359999 32 H 8.261074 6.232194 6.229427 4.908821 3.112520 33 H 6.238698 2.677962 5.791920 4.642684 2.127133 34 H 4.172387 4.758486 5.715110 0.970468 3.405155 35 H 2.838190 2.351689 6.086713 3.346844 4.021722 36 H 2.445659 7.117579 10.556638 6.066778 6.843568 37 H 4.413759 8.606474 11.378522 6.623410 7.436104 38 H 6.758144 10.679581 12.733499 8.021978 9.000584 39 H 7.104840 9.676343 9.854782 5.813078 7.718863 40 H 4.908871 7.316152 8.025723 3.644974 5.824958 41 H 6.506692 4.498666 2.585754 2.238046 3.911988 42 H 8.753597 4.499093 2.583111 5.962552 5.904930 43 H 7.248956 2.555797 4.497688 5.740231 5.050122 44 H 3.702371 2.318731 6.393022 3.345339 2.052953 45 H 3.616387 3.891722 6.706951 2.579131 2.052930 46 H 4.228220 4.803660 5.417886 2.552693 5.201494 47 H 3.541154 4.577943 6.408558 3.896053 5.934569 48 H 4.646242 3.727227 4.683929 3.257787 5.184091 6 7 8 9 10 6 N 0.000000 7 N 2.260892 0.000000 8 N 4.822414 6.672082 0.000000 9 N 9.773388 11.989295 7.608861 0.000000 10 C 1.318526 1.356297 6.124546 10.821502 0.000000 11 C 2.202711 1.316014 5.755360 11.718496 2.080451 12 C 2.434902 3.585358 3.287477 9.919627 3.462243 13 C 3.212626 4.412423 2.960519 9.977620 4.228649 14 C 4.648254 5.820817 2.465671 10.013752 5.718325 15 C 5.700042 6.886224 3.136599 10.290196 6.731168 16 C 4.954244 6.458876 1.300604 8.866873 6.173874 17 C 6.426332 8.089231 2.300858 7.743879 7.684734 18 C 5.701519 7.599851 1.376120 6.844970 7.008463 19 C 8.845044 11.070707 6.467126 1.158867 9.948448 20 C 6.175037 8.263950 2.455389 5.378910 7.470337 21 C 7.143081 9.194713 3.725382 4.819616 8.395239 22 C 7.890871 10.021659 4.864665 3.500805 9.095981 23 C 7.788652 10.009647 5.071725 2.586678 8.964404 24 C 6.908331 9.160128 4.231000 3.503762 8.100992 25 C 6.047897 8.253905 2.852551 4.823023 7.313206 26 C 3.666690 4.168510 4.417995 11.335182 4.292098 27 C 4.046954 4.522002 5.181522 11.559972 4.496372 28 C 5.021871 4.951597 6.523580 12.887429 5.169342 29 C 5.617363 5.085152 7.186252 13.940728 5.637040 30 C 5.345954 4.762610 6.661578 13.763195 5.468629 31 C 4.422224 4.293346 5.338259 12.521773 4.818346 32 H 2.093362 2.143891 6.849351 10.830932 1.077111 33 H 3.225294 2.145101 6.092640 12.481322 3.138543 34 H 3.441180 5.353395 2.001061 8.161751 4.678462 35 H 5.075270 5.883977 3.315424 10.918079 6.020531 36 H 7.312440 8.950466 3.339673 7.700193 8.550506 37 H 7.507370 9.423883 4.067267 5.621163 8.739617 38 H 8.739383 10.821846 5.822285 3.478930 9.910445 39 H 7.118699 9.376256 4.866746 3.484937 8.244923 40 H 5.548851 7.730703 2.497078 5.636261 6.806158 41 H 3.979536 4.870712 4.937483 10.789138 4.540053 42 H 6.530799 5.772603 8.255027 14.950421 6.406848 43 H 6.101668 5.247182 7.413232 14.648385 6.134206 44 H 3.278208 3.907052 3.767492 10.646640 4.105195 45 H 2.596549 4.192450 2.685314 8.939477 3.798377 46 H 5.619706 7.053530 2.930204 9.537909 6.699495 47 H 6.658083 7.845085 3.443723 10.479579 7.723107 48 H 5.901779 6.797167 4.136762 11.234249 6.777469 11 12 13 14 15 11 C 0.000000 12 C 2.507493 0.000000 13 C 3.426939 1.547503 0.000000 14 C 4.698551 2.530397 1.561129 0.000000 15 C 5.861104 3.896547 2.548969 1.529006 0.000000 16 C 5.369038 2.891658 2.505610 1.499202 2.477742 17 C 7.061203 4.642952 4.775904 3.903956 4.685743 18 C 6.700551 4.260876 4.244029 3.657668 4.329553 19 C 10.726422 8.843489 8.896623 8.886681 9.195259 20 C 7.537187 5.240657 5.257458 4.914582 5.441775 21 C 8.495652 6.283423 6.501586 6.128404 6.734156 22 C 9.452844 7.360937 7.564901 7.319998 7.836866 23 C 9.557500 7.552616 7.597664 7.512107 7.872119 24 C 8.716432 6.711532 6.566837 6.564446 6.804956 25 C 7.673487 5.513224 5.313556 5.206446 5.503901 26 C 3.272107 2.526763 1.516911 2.515673 3.005898 27 C 3.979679 3.630198 2.524335 3.557449 3.574423 28 C 4.563797 4.767141 3.792832 4.698191 4.578836 29 C 4.595425 5.104092 4.332911 5.070867 5.084122 30 C 3.987308 4.385670 3.832032 4.403618 4.703263 31 C 3.276389 3.084968 2.547518 3.130451 3.707534 32 H 3.119893 4.447628 5.127865 6.640190 7.571823 33 H 1.077384 2.827669 3.677450 4.707321 5.882587 34 H 4.652844 2.617253 1.920180 2.505693 3.040655 35 H 4.650624 2.758514 2.158494 1.090114 2.155236 36 H 7.931881 5.585991 5.826707 4.937435 5.690524 37 H 8.646795 6.439088 6.792904 6.298279 7.021395 38 H 10.263940 8.222210 8.525310 8.251438 8.816782 39 H 9.039260 7.172766 6.907038 7.035367 7.137414 40 H 7.155787 5.029483 4.594340 4.575015 4.723062 41 H 4.471113 3.882941 2.718491 3.785192 3.665333 42 H 5.418768 6.151035 5.412202 6.114643 6.041172 43 H 4.457499 5.044655 4.676066 5.090824 5.453515 44 H 2.653067 1.086915 2.180420 2.667934 4.137288 45 H 3.279073 1.087603 2.157068 2.840148 4.205570 46 H 6.161887 4.167622 2.765955 2.155793 1.088097 47 H 6.755828 4.689157 3.499580 2.165697 1.088619 48 H 5.811347 4.236013 2.803074 2.164681 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.425409 0.000000 18 C 2.222775 1.367128 0.000000 19 C 7.717340 6.598694 5.686109 0.000000 20 C 3.586005 2.530527 1.466151 4.220048 0.000000 21 C 4.711684 3.019422 2.496238 3.709493 1.398137 22 C 5.962644 4.395017 3.763842 2.447143 2.416661 23 C 6.306149 5.195539 4.258304 1.427813 2.792237 24 C 5.521382 4.933848 3.752537 2.448201 2.416609 25 C 4.140992 3.756441 2.478202 3.711443 1.397559 26 C 3.835267 6.192560 5.728593 10.280589 6.745022 27 C 4.832323 7.195248 6.543432 10.566936 7.381753 28 C 6.074867 8.472254 7.887049 11.912201 8.757767 29 C 6.521071 8.908568 8.512576 12.927069 9.528911 30 C 5.824399 8.126212 7.909463 12.702171 9.051467 31 C 4.494982 6.773411 6.558169 11.442456 7.717280 32 H 7.039823 8.459066 7.685555 10.041019 7.979462 33 H 5.485211 7.208789 7.030519 11.452460 8.019826 34 H 2.503648 4.249304 3.238410 7.107527 3.831383 35 H 2.116673 4.255869 4.324773 9.777413 5.690271 36 H 3.480403 1.076056 2.205488 6.594703 2.930949 37 H 4.819562 2.726483 2.720140 4.572628 2.154179 38 H 6.850003 5.056389 4.635803 2.664716 3.396908 39 H 6.159556 5.870829 4.619178 2.667142 3.396641 40 H 3.755857 4.023303 2.673798 4.583905 2.142620 41 H 4.855593 7.116031 6.287208 9.838413 6.944578 42 H 7.578585 9.968321 9.584858 13.950857 10.597862 43 H 6.467111 8.670236 8.595821 13.570303 9.808510 44 H 3.050657 4.666872 4.602598 9.546727 5.747201 45 H 2.621851 3.920360 3.444854 7.860522 4.307030 46 H 2.745751 4.790405 4.148552 8.479570 5.022513 47 H 2.700172 4.528967 4.396954 9.376840 5.560222 48 H 3.427233 5.715107 5.378403 10.156595 6.479551 21 22 23 24 25 21 C 0.000000 22 C 1.381194 0.000000 23 C 2.404696 1.398172 0.000000 24 C 2.780672 2.419160 1.396986 0.000000 25 C 2.407823 2.781465 2.405197 1.382456 0.000000 26 C 8.010458 9.054324 9.017914 7.917464 6.705554 27 C 8.711350 9.629395 9.397463 8.181042 7.086231 28 C 10.088232 11.011399 10.762526 9.527822 8.452528 29 C 10.816245 11.836516 11.716783 10.542333 9.389612 30 C 10.267564 11.381451 11.422410 10.346379 9.112510 31 C 8.909763 10.042619 10.138064 9.111303 7.850415 32 H 8.859799 9.423008 9.178443 8.326413 7.691772 33 H 8.965866 10.018754 10.224572 9.407323 8.281584 34 H 5.161872 6.039031 5.864702 4.735512 3.559299 35 H 6.795798 8.059341 8.379485 7.516661 6.144853 36 H 2.916144 4.237656 5.263261 5.278210 4.283548 37 H 1.081002 2.127647 3.379901 3.861484 3.391662 38 H 2.141451 1.080256 2.149756 3.396616 3.861687 39 H 3.860971 3.396955 2.148863 1.080315 2.142152 40 H 3.384470 3.861223 3.385782 2.138434 1.079798 41 H 8.297468 9.103395 8.738236 7.465167 6.468005 42 H 11.891443 12.903206 12.758010 11.564094 10.430507 43 H 10.972651 12.136865 12.263514 11.238021 9.974252 44 H 6.688019 7.863569 8.214863 7.471926 6.225726 45 H 5.276167 6.330563 6.569921 5.821082 4.656959 46 H 6.378095 7.351722 7.219073 6.058837 4.838078 47 H 6.761574 7.902696 8.040244 7.066848 5.765440 48 H 7.788488 8.875651 8.857932 7.737311 6.466800 26 27 28 29 30 26 C 0.000000 27 C 1.390843 0.000000 28 C 2.398655 1.382612 0.000000 29 C 2.816027 2.424465 1.382412 0.000000 30 C 2.437074 2.783414 2.377692 1.387731 0.000000 31 C 1.389658 2.373258 2.711950 2.385199 1.380110 32 H 5.183495 5.182827 5.782360 6.348297 6.342706 33 H 3.340236 4.224856 4.646634 4.370498 3.508222 34 H 3.183016 3.590407 4.972396 5.854282 5.615973 35 H 2.705438 3.936474 4.874057 4.942965 4.030482 36 H 7.235966 8.264004 9.534046 9.935014 9.104293 37 H 8.304190 9.142902 10.501417 11.113271 10.441465 38 H 10.027488 10.649634 12.032235 12.824581 12.320958 39 H 8.147545 8.229569 9.529048 10.638384 10.582120 40 H 5.892453 6.152764 7.500118 8.492500 8.311964 41 H 2.140567 1.078112 2.142557 3.396468 3.861432 42 H 3.895370 3.394929 2.139103 1.079619 2.158967 43 H 3.399962 3.862728 3.372343 2.159775 1.079916 44 H 2.887011 4.182730 5.160534 5.220507 4.249728 45 H 3.444928 4.433608 5.670267 6.125476 5.453000 46 H 3.359188 3.616834 4.722798 5.487919 5.324357 47 H 3.998257 4.617603 5.529446 5.916082 5.449250 48 H 2.664536 3.043432 3.800998 4.218031 3.951749 31 32 33 34 35 31 C 0.000000 32 H 5.784929 0.000000 33 H 2.897887 4.150035 0.000000 34 H 4.418031 5.319476 5.200113 0.000000 35 H 2.795799 7.020207 4.412448 3.510863 0.000000 36 H 7.755272 9.303806 8.052703 5.284455 5.196720 37 H 9.066073 9.275656 9.017908 5.699300 6.814721 38 H 10.967974 10.217512 10.811866 7.063294 8.930252 39 H 9.418697 8.366602 9.793614 5.001671 8.048074 40 H 7.106844 7.202886 7.770141 2.753686 5.593356 41 H 3.357589 5.080158 4.917395 3.149792 4.415068 42 H 3.376613 7.039595 5.143383 6.903032 5.941014 43 H 2.128565 7.028484 3.755590 6.533559 4.520535 44 H 2.960267 5.149506 2.562771 3.526833 2.457738 45 H 4.132077 4.662042 3.720874 2.376760 3.251339 46 H 4.351163 7.430382 6.361097 2.581163 3.053565 47 H 4.501219 8.586115 6.690166 3.872758 2.513860 48 H 3.199963 7.619245 5.749622 3.675962 2.478451 36 37 38 39 40 36 H 0.000000 37 H 2.283534 0.000000 38 H 4.694989 2.453449 0.000000 39 H 6.291106 4.941749 4.287088 0.000000 40 H 4.752819 4.282704 4.941461 2.469767 0.000000 41 H 8.189367 8.841172 10.147761 7.409356 5.483221 42 H 10.990033 12.191774 13.895913 11.621797 9.513978 43 H 9.595158 11.060926 13.042076 11.528015 9.219993 44 H 5.530432 6.675764 8.660038 8.024379 5.823738 45 H 4.820589 5.442203 7.169092 6.360999 4.323222 46 H 5.807043 6.822089 8.376485 6.278648 3.953173 47 H 5.430809 6.959991 8.834554 7.472882 5.096798 48 H 6.718920 8.081143 9.867299 7.989625 5.618378 41 42 43 44 45 41 H 0.000000 42 H 4.275929 0.000000 43 H 4.940800 2.519933 0.000000 44 H 4.640669 6.229934 4.702389 0.000000 45 H 4.474394 7.182397 6.118840 1.768791 0.000000 46 H 3.382029 6.440497 6.187215 4.648654 4.319714 47 H 4.731608 6.820511 6.074856 4.775411 4.899776 48 H 3.324447 5.108102 4.707138 4.427836 4.770882 46 47 48 46 H 0.000000 47 H 1.770494 0.000000 48 H 1.767593 1.767883 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393422 0.0703519 0.0656439 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.7055501336 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.6657275857 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65150.chk" B after Tr= 0.000016 0.000015 -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= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2396 1191. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2849 1476. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54787844 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 -0.000000275 0.000000511 -0.000000572 2 9 0.000000993 0.000001048 0.000000242 3 9 0.000001011 0.000000761 0.000000453 4 8 0.000000109 -0.000000008 0.000000096 5 7 0.000000737 -0.000000069 0.000000757 6 7 0.000000651 -0.000000511 0.000000893 7 7 0.000001312 -0.000000221 0.000001331 8 7 -0.000000427 -0.000000031 -0.000000401 9 7 -0.000002091 -0.000002282 -0.000000518 10 6 0.000000965 -0.000000462 0.000001152 11 6 0.000001125 0.000000087 0.000000966 12 6 0.000000514 0.000000133 0.000000331 13 6 0.000000315 0.000000327 0.000000093 14 6 0.000000112 0.000000664 -0.000000301 15 6 -0.000000096 0.000000849 -0.000000548 16 6 -0.000000247 0.000000359 -0.000000446 17 6 -0.000000716 0.000000044 -0.000000642 18 6 -0.000000719 -0.000000248 -0.000000469 19 6 -0.000001810 -0.000001984 -0.000000468 20 6 -0.000001017 -0.000000673 -0.000000496 21 6 -0.000001282 -0.000000893 -0.000000628 22 6 -0.000001615 -0.000001292 -0.000000556 23 6 -0.000001572 -0.000001516 -0.000000521 24 6 -0.000001347 -0.000001245 -0.000000565 25 6 -0.000001111 -0.000000822 -0.000000487 26 6 0.000000669 0.000000653 0.000000213 27 6 0.000000690 0.000000559 0.000000296 28 6 0.000001009 0.000000840 0.000000385 29 6 0.000001300 0.000001188 0.000000467 30 6 0.000001285 0.000001253 0.000000435 31 6 0.000000971 0.000000990 0.000000285 32 1 0.000000979 -0.000000834 0.000001408 33 1 0.000001293 0.000000429 0.000000928 34 1 -0.000000136 -0.000000132 -0.000000046 35 1 0.000000322 0.000000887 -0.000000262 36 1 -0.000000831 -0.000000043 -0.000000768 37 1 -0.000001181 -0.000000792 -0.000000612 38 1 -0.000001695 -0.000001528 -0.000000582 39 1 -0.000001375 -0.000001413 -0.000000426 40 1 -0.000000904 -0.000000660 -0.000000420 41 1 0.000000462 0.000000297 0.000000244 42 1 0.000001544 0.000001386 0.000000554 43 1 0.000001522 0.000001518 0.000000462 44 1 0.000000592 0.000000370 0.000000327 45 1 0.000000222 -0.000000144 0.000000314 46 1 -0.000000233 0.000000559 -0.000000575 47 1 -0.000000207 0.000001042 -0.000000837 48 1 0.000000184 0.000001049 -0.000000488 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002282 RMS 0.000000859 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000117 RMS 0.000000018 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 68 DE= 2.91D-11 DEPred=-3.66D-11 R=-7.94D-01 Trust test=-7.94D-01 RLast= 1.22D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 0 1 1 -1 0 0 Eigenvalues --- 0.00153 0.00176 0.00300 0.00365 0.00696 Eigenvalues --- 0.00867 0.01129 0.01357 0.01697 0.01768 Eigenvalues --- 0.01835 0.01869 0.01937 0.02112 0.02125 Eigenvalues --- 0.02183 0.02192 0.02221 0.02230 0.02236 Eigenvalues --- 0.02246 0.02257 0.02267 0.02280 0.02284 Eigenvalues --- 0.02302 0.02311 0.02317 0.02334 0.02398 Eigenvalues --- 0.02502 0.02594 0.02657 0.03771 0.04556 Eigenvalues --- 0.04913 0.05013 0.05385 0.05455 0.05604 Eigenvalues --- 0.05707 0.05996 0.06450 0.06740 0.07348 Eigenvalues --- 0.07635 0.08149 0.08326 0.09529 0.12789 Eigenvalues --- 0.15539 0.15677 0.15886 0.15933 0.15995 Eigenvalues --- 0.15999 0.16000 0.16001 0.16006 0.16011 Eigenvalues --- 0.16033 0.16134 0.16253 0.16691 0.17123 Eigenvalues --- 0.19029 0.19623 0.20916 0.22058 0.22237 Eigenvalues --- 0.22713 0.23015 0.23138 0.23756 0.24053 Eigenvalues --- 0.24462 0.24636 0.24891 0.25003 0.25016 Eigenvalues --- 0.25449 0.25806 0.26027 0.26203 0.27295 Eigenvalues --- 0.29655 0.29808 0.30606 0.30967 0.32518 Eigenvalues --- 0.33739 0.34637 0.34745 0.34987 0.35052 Eigenvalues --- 0.35133 0.35279 0.35496 0.35864 0.35951 Eigenvalues --- 0.35991 0.36025 0.36035 0.36046 0.36193 Eigenvalues --- 0.36482 0.36532 0.36718 0.37298 0.38214 Eigenvalues --- 0.39249 0.41294 0.41468 0.42767 0.42923 Eigenvalues --- 0.43456 0.44214 0.46126 0.46431 0.47145 Eigenvalues --- 0.47246 0.47516 0.47956 0.48242 0.48512 Eigenvalues --- 0.48852 0.50154 0.50748 0.52684 0.52932 Eigenvalues --- 0.53058 0.53989 0.54764 0.56194 0.60703 Eigenvalues --- 0.64875 0.68714 1.29040 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 66 65 64 63 62 61 60 59 RFO step: Lambda=-4.32485258D-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: 0.81773 0.18227 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000839 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27545 0.00000 -0.00000 0.00000 0.00000 3.27545 R2 3.23734 -0.00000 -0.00000 -0.00000 -0.00000 3.23734 R3 2.56532 -0.00000 0.00000 -0.00000 -0.00000 2.56532 R4 2.53478 0.00000 -0.00000 0.00000 0.00000 2.53478 R5 2.65006 0.00000 -0.00000 0.00000 0.00000 2.65006 R6 1.83392 -0.00000 0.00000 -0.00000 -0.00000 1.83392 R7 2.54774 0.00000 -0.00000 0.00000 -0.00000 2.54774 R8 2.54093 0.00000 0.00000 -0.00000 0.00000 2.54093 R9 2.72097 -0.00000 0.00000 0.00000 0.00000 2.72097 R10 2.49165 0.00000 -0.00000 0.00000 0.00000 2.49165 R11 2.56303 -0.00000 0.00000 -0.00000 -0.00000 2.56303 R12 2.48691 -0.00000 -0.00000 0.00000 0.00000 2.48691 R13 2.45779 0.00000 -0.00000 -0.00000 -0.00000 2.45779 R14 2.60049 0.00000 0.00000 0.00000 0.00000 2.60049 R15 2.18994 0.00000 0.00000 -0.00000 0.00000 2.18994 R16 2.03545 -0.00000 -0.00000 -0.00000 -0.00000 2.03545 R17 2.03596 0.00000 -0.00000 0.00000 0.00000 2.03596 R18 2.92436 0.00000 0.00000 -0.00000 0.00000 2.92436 R19 2.05397 0.00000 -0.00000 0.00000 0.00000 2.05397 R20 2.05527 0.00000 -0.00000 0.00000 0.00000 2.05527 R21 2.95011 -0.00000 -0.00000 -0.00000 -0.00000 2.95011 R22 2.86655 0.00000 0.00000 -0.00000 0.00000 2.86655 R23 2.88940 -0.00000 0.00000 -0.00000 0.00000 2.88940 R24 2.83308 0.00000 0.00000 0.00000 0.00000 2.83308 R25 2.06002 -0.00000 -0.00000 -0.00000 -0.00000 2.06002 R26 2.05621 0.00000 0.00000 0.00000 0.00000 2.05621 R27 2.05719 -0.00000 0.00000 -0.00000 -0.00000 2.05719 R28 2.05700 -0.00000 -0.00000 0.00000 -0.00000 2.05700 R29 2.58350 -0.00000 0.00000 0.00000 0.00000 2.58350 R30 2.03345 -0.00000 -0.00000 -0.00000 -0.00000 2.03345 R31 2.77062 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000052 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.908372D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901158 8.086272 6.690731 2 9 0 -1.728364 11.014390 3.034133 3 9 0 2.309222 9.219933 -0.088461 4 8 0 1.183020 8.321553 4.465787 5 7 0 1.082114 11.276527 4.991510 6 7 0 2.353311 11.065653 5.388065 7 7 0 2.189130 12.999827 4.228907 8 7 0 -0.473193 7.322544 6.508632 9 7 0 3.562768 4.013017 12.045131 10 6 0 2.973062 12.125773 4.907892 11 6 0 1.006481 12.426891 4.299481 12 6 0 0.044194 10.308587 5.234527 13 6 0 0.064048 9.132850 4.228537 14 6 0 -1.251572 8.307422 4.386446 15 6 0 -1.243548 7.077587 3.477986 16 6 0 -1.419512 7.883123 5.814512 17 6 0 -2.169797 7.365885 8.062210 18 6 0 -0.873573 7.026027 7.791395 19 6 0 2.812868 4.525991 11.325770 20 6 0 0.072003 6.389153 8.713281 21 6 0 -0.186750 6.321719 10.085610 22 6 0 0.705706 5.710459 10.944435 23 6 0 1.886743 5.156836 10.440909 24 6 0 2.159080 5.225053 9.072425 25 6 0 1.257298 5.835974 8.221102 26 6 0 0.181198 9.636754 2.802572 27 6 0 1.215623 9.197567 1.983108 28 6 0 1.303575 9.659253 0.682829 29 6 0 0.394436 10.553036 0.148337 30 6 0 -0.638784 11.002667 0.958327 31 6 0 -0.723225 10.538860 2.255422 32 1 0 4.028638 12.277095 5.059652 33 1 0 0.081397 12.794391 3.887268 34 1 0 1.035045 7.887695 5.321170 35 1 0 -2.084297 8.956782 4.115800 36 1 0 -2.728256 7.215758 8.969669 37 1 0 -1.085759 6.764781 10.490633 38 1 0 0.501018 5.664369 12.004120 39 1 0 3.072639 4.797748 8.685255 40 1 0 1.460757 5.884256 7.161746 41 1 0 1.945479 8.504557 2.369597 42 1 0 0.500676 10.889585 -0.871969 43 1 0 -1.373826 11.707997 0.599938 44 1 0 -0.910511 10.826677 5.195706 45 1 0 0.187963 9.910931 6.236566 46 1 0 -0.383995 6.452764 3.711912 47 1 0 -2.151529 6.493605 3.618079 48 1 0 -1.181203 7.376837 2.433268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829081 0.000000 3 F 8.625004 5.410432 0.000000 4 O 4.656849 4.216297 4.776672 0.000000 5 N 5.378804 3.434942 5.616181 3.003071 0.000000 6 N 6.179247 4.712080 5.779357 3.122541 1.348209 7 N 7.490969 4.551505 5.739485 4.791097 2.185591 8 N 2.551755 5.222770 7.406994 2.813232 4.511610 9 N 9.329701 12.578290 13.263009 9.037319 10.424288 10 C 7.348642 5.181656 5.817916 4.227504 2.074583 11 C 6.310997 3.328009 5.588896 4.112495 1.344604 12 C 3.966650 2.912362 5.886402 2.415820 1.439876 13 C 3.993766 2.859989 4.866710 1.402351 2.492777 14 C 2.842494 3.063291 5.791090 2.435926 3.824628 15 C 3.753245 3.991300 5.470957 2.900248 5.032948 16 C 1.733293 4.198895 7.108840 2.963857 4.295422 17 C 1.713126 6.228002 9.483277 5.008886 5.941148 18 C 2.539031 6.266517 8.776989 4.119178 5.452597 19 C 8.173694 11.466182 12.351980 8.007625 9.417435 20 C 3.976255 7.542338 9.512578 4.796847 6.225619 21 C 4.691147 8.609359 10.869280 6.120296 7.218726 22 C 6.062009 9.830018 11.688134 7.001323 8.158438 23 C 6.750513 10.111393 11.294020 6.797996 8.233711 24 C 6.282121 9.224402 9.995171 5.635789 7.377944 25 C 4.969772 7.914216 9.033635 4.504000 6.329343 26 C 5.198336 2.365994 3.613904 2.345141 2.879575 27 C 6.351738 3.615600 2.342618 2.632899 3.659288 28 C 7.499929 4.069114 1.341349 4.014318 4.607533 29 C 7.729734 3.612056 2.345132 4.923592 4.944964 30 C 6.817929 2.344418 3.600646 4.775942 4.393525 31 C 5.516389 1.357507 4.053282 3.665506 3.359997 32 H 8.261082 6.232192 6.229422 4.908821 3.112520 33 H 6.238703 2.677962 5.791924 4.642686 2.127133 34 H 4.172388 4.758486 5.715111 0.970468 3.405154 35 H 2.838190 2.351689 6.086713 3.346844 4.021722 36 H 2.445659 7.117582 10.556639 6.066780 6.843574 37 H 4.413758 8.606480 11.378528 6.623418 7.436120 38 H 6.758144 10.679584 12.733505 8.021983 9.000593 39 H 7.104841 9.676334 9.854777 5.813069 7.718842 40 H 4.908872 7.316143 8.025717 3.644962 5.824936 41 H 6.506693 4.498666 2.585754 2.238046 3.911988 42 H 8.753598 4.499093 2.583111 5.962552 5.904929 43 H 7.248958 2.555797 4.497688 5.740231 5.050120 44 H 3.702377 2.318731 6.393022 3.345339 2.052953 45 H 3.616395 3.891722 6.706951 2.579131 2.052930 46 H 4.228217 4.803660 5.417886 2.552693 5.201494 47 H 3.541148 4.577943 6.408558 3.896053 5.934569 48 H 4.646239 3.727226 4.683929 3.257787 5.184091 6 7 8 9 10 6 N 0.000000 7 N 2.260892 0.000000 8 N 4.822413 6.672080 0.000000 9 N 9.773381 11.989286 7.608861 0.000000 10 C 1.318526 1.356297 6.124545 10.821494 0.000000 11 C 2.202711 1.316014 5.755358 11.718488 2.080451 12 C 2.434902 3.585358 3.287474 9.919621 3.462243 13 C 3.212625 4.412423 2.960518 9.977618 4.228649 14 C 4.648254 5.820817 2.465671 10.013753 5.718325 15 C 5.700042 6.886224 3.136601 10.290201 6.731168 16 C 4.954245 6.458877 1.300604 8.866873 6.173875 17 C 6.426339 8.089237 2.300858 7.743880 7.684741 18 C 5.701522 7.599852 1.376120 6.844971 7.008466 19 C 8.845038 11.070700 6.467126 1.158867 9.948442 20 C 6.175037 8.263949 2.455389 5.378911 7.470337 21 C 7.143091 9.194722 3.725383 4.819617 8.395250 22 C 7.890878 10.021664 4.864666 3.500806 9.095988 23 C 7.788648 10.009641 5.071725 2.586678 8.964399 24 C 6.908316 9.160113 4.231000 3.503763 8.100977 25 C 6.047883 8.253892 2.852550 4.823024 7.313192 26 C 3.666688 4.168510 4.417994 11.335180 4.292096 27 C 4.046951 4.522003 5.181523 11.559971 4.496370 28 C 5.021868 4.951596 6.523580 12.887429 5.169339 29 C 5.617359 5.085151 7.186252 13.940727 5.637037 30 C 5.345950 4.762608 6.661578 13.763193 5.468626 31 C 4.422221 4.293345 5.338258 12.521771 4.818343 32 H 2.093362 2.143891 6.849350 10.830925 1.077111 33 H 3.225294 2.145101 6.092638 12.481314 3.138543 34 H 3.441179 5.353395 2.001061 8.161750 4.678462 35 H 5.075270 5.883976 3.315424 10.918079 6.020531 36 H 7.312448 8.950472 3.339673 7.700195 8.550515 37 H 7.507390 9.423901 4.067268 5.621163 8.739637 38 H 8.739396 10.821857 5.822286 3.478930 9.910458 39 H 7.118674 9.376232 4.866745 3.484938 8.244897 40 H 5.548826 7.730680 2.497076 5.636261 6.806133 41 H 3.979534 4.870713 4.937483 10.789138 4.540052 42 H 6.530795 5.772602 8.255027 14.950420 6.406844 43 H 6.101665 5.247179 7.413232 14.648382 6.134203 44 H 3.278208 3.907051 3.767489 10.646633 4.105195 45 H 2.596550 4.192450 2.685311 8.939470 3.798378 46 H 5.619705 7.053530 2.930207 9.537915 6.699495 47 H 6.658083 7.845085 3.443726 10.479585 7.723106 48 H 5.901778 6.797167 4.136764 11.234254 6.777468 11 12 13 14 15 11 C 0.000000 12 C 2.507493 0.000000 13 C 3.426940 1.547503 0.000000 14 C 4.698552 2.530397 1.561129 0.000000 15 C 5.861104 3.896547 2.548969 1.529006 0.000000 16 C 5.369039 2.891659 2.505610 1.499202 2.477742 17 C 7.061207 4.642956 4.775906 3.903956 4.685741 18 C 6.700552 4.260876 4.244030 3.657668 4.329554 19 C 10.726415 8.843484 8.896621 8.886682 9.195263 20 C 7.537185 5.240655 5.257458 4.914582 5.441777 21 C 8.495659 6.283428 6.501589 6.128405 6.734156 22 C 9.452848 7.360939 7.564904 7.319999 7.836868 23 C 9.557495 7.552612 7.597662 7.512107 7.872122 24 C 8.716418 6.711521 6.566832 6.564446 6.804962 25 C 7.673474 5.513213 5.313550 5.206446 5.503906 26 C 3.272108 2.526763 1.516911 2.515673 3.005898 27 C 3.979681 3.630198 2.524335 3.557449 3.574423 28 C 4.563798 4.767141 3.792832 4.698191 4.578836 29 C 4.595425 5.104092 4.332911 5.070867 5.084122 30 C 3.987308 4.385669 3.832032 4.403618 4.703263 31 C 3.276389 3.084967 2.547518 3.130451 3.707534 32 H 3.119893 4.447628 5.127865 6.640190 7.571823 33 H 1.077384 2.827669 3.677451 4.707321 5.882588 34 H 4.652844 2.617252 1.920180 2.505693 3.040656 35 H 4.650624 2.758514 2.158494 1.090114 2.155236 36 H 7.931886 5.585996 5.826709 4.937435 5.690522 37 H 8.646809 6.439099 6.792912 6.298281 7.021393 38 H 10.263949 8.222216 8.525314 8.251440 8.816782 39 H 9.039239 7.172751 6.907030 7.035367 7.137422 40 H 7.155766 5.029465 4.594330 4.575014 4.723070 41 H 4.471115 3.882941 2.718491 3.785192 3.665333 42 H 5.418768 6.151035 5.412202 6.114643 6.041172 43 H 4.457498 5.044655 4.676066 5.090824 5.453515 44 H 2.653066 1.086915 2.180420 2.667933 4.137288 45 H 3.279073 1.087603 2.157068 2.840149 4.205571 46 H 6.161887 4.167622 2.765955 2.155793 1.088097 47 H 6.755829 4.689157 3.499580 2.165697 1.088619 48 H 5.811347 4.236013 2.803074 2.164681 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.425409 0.000000 18 C 2.222775 1.367128 0.000000 19 C 7.717340 6.598695 5.686109 0.000000 20 C 3.586005 2.530527 1.466151 4.220048 0.000000 21 C 4.711685 3.019422 2.496238 3.709493 1.398137 22 C 5.962645 4.395017 3.763842 2.447144 2.416661 23 C 6.306150 5.195539 4.258304 1.427813 2.792237 24 C 5.521381 4.933849 3.752537 2.448202 2.416610 25 C 4.140991 3.756442 2.478203 3.711444 1.397559 26 C 3.835267 6.192561 5.728594 10.280587 6.745022 27 C 4.832324 7.195249 6.543433 10.566936 7.381754 28 C 6.074867 8.472255 7.887050 11.912201 8.757767 29 C 6.521072 8.908569 8.512577 12.927068 9.528912 30 C 5.824399 8.126213 7.909463 12.702170 9.051467 31 C 4.494983 6.773413 6.558169 11.442454 7.717279 32 H 7.039825 8.459073 7.685558 10.041012 7.979463 33 H 5.485211 7.208792 7.030519 11.452453 8.019824 34 H 2.503649 4.249306 3.238411 7.107526 3.831384 35 H 2.116673 4.255869 4.324773 9.777413 5.690271 36 H 3.480403 1.076056 2.205488 6.594704 2.930949 37 H 4.819563 2.726482 2.720140 4.572628 2.154179 38 H 6.850004 5.056388 4.635803 2.664717 3.396908 39 H 6.159556 5.870830 4.619178 2.667142 3.396641 40 H 3.755856 4.023304 2.673798 4.583905 2.142620 41 H 4.855593 7.116032 6.287209 9.838413 6.944579 42 H 7.578586 9.968322 9.584858 13.950856 10.597862 43 H 6.467111 8.670237 8.595821 13.570301 9.808510 44 H 3.050657 4.666876 4.602597 9.546721 5.747199 45 H 2.621852 3.920366 3.444855 7.860516 4.307028 46 H 2.745751 4.790404 4.148553 8.479576 5.022517 47 H 2.700172 4.528963 4.396954 9.376846 5.560224 48 H 3.427233 5.715105 5.378404 10.156600 6.479554 21 22 23 24 25 21 C 0.000000 22 C 1.381194 0.000000 23 C 2.404696 1.398172 0.000000 24 C 2.780672 2.419160 1.396987 0.000000 25 C 2.407823 2.781465 2.405197 1.382456 0.000000 26 C 8.010461 9.054327 9.017913 7.917460 6.705549 27 C 8.711354 9.629399 9.397463 8.181038 7.086227 28 C 10.088236 11.011402 10.762527 9.527819 8.452524 29 C 10.816248 11.836519 11.716783 10.542329 9.389608 30 C 10.267567 11.381454 11.422408 10.346374 9.112506 31 C 8.909766 10.042621 10.138063 9.111297 7.850410 32 H 8.859811 9.423017 9.178438 8.326396 7.691758 33 H 8.965871 10.018756 10.224566 9.407310 8.281572 34 H 5.161876 6.039034 5.864701 4.735507 3.559293 35 H 6.795799 8.059342 8.379485 7.516660 6.144852 36 H 2.916142 4.237656 5.263262 5.278212 4.283550 37 H 1.081002 2.127647 3.379901 3.861484 3.391662 38 H 2.141451 1.080256 2.149756 3.396617 3.861687 39 H 3.860971 3.396955 2.148863 1.080315 2.142152 40 H 3.384470 3.861223 3.385782 2.138434 1.079797 41 H 8.297472 9.103399 8.738236 7.465164 6.468001 42 H 11.891447 12.903209 12.758010 11.564091 10.430504 43 H 10.972653 12.136867 12.263513 11.238016 9.974247 44 H 6.688023 7.863570 8.214858 7.471916 6.225716 45 H 5.276173 6.330566 6.569915 5.821070 4.656946 46 H 6.378096 7.351724 7.219078 6.058845 4.838085 47 H 6.761573 7.902696 8.040249 7.066857 5.765449 48 H 7.788489 8.875653 8.857936 7.737317 6.466805 26 27 28 29 30 26 C 0.000000 27 C 1.390843 0.000000 28 C 2.398655 1.382612 0.000000 29 C 2.816027 2.424465 1.382412 0.000000 30 C 2.437074 2.783414 2.377692 1.387731 0.000000 31 C 1.389658 2.373258 2.711950 2.385199 1.380110 32 H 5.183493 5.182824 5.782356 6.348293 6.342701 33 H 3.340239 4.224860 4.646638 4.370501 3.508224 34 H 3.183016 3.590407 4.972397 5.854282 5.615973 35 H 2.705438 3.936474 4.874057 4.942965 4.030483 36 H 7.235968 8.264005 9.534047 9.935015 9.104295 37 H 8.304197 9.142909 10.501424 11.113278 10.441472 38 H 10.027492 10.649639 12.032241 12.824586 12.320963 39 H 8.147538 8.229562 9.529042 10.638378 10.582113 40 H 5.892445 6.152756 7.500111 8.492493 8.311956 41 H 2.140567 1.078112 2.142557 3.396468 3.861432 42 H 3.895370 3.394929 2.139103 1.079619 2.158967 43 H 3.399962 3.862728 3.372343 2.159775 1.079916 44 H 2.887011 4.182730 5.160534 5.220507 4.249728 45 H 3.444928 4.433608 5.670266 6.125476 5.453000 46 H 3.359187 3.616834 4.722797 5.487919 5.324357 47 H 3.998257 4.617603 5.529446 5.916082 5.449250 48 H 2.664536 3.043432 3.800998 4.218031 3.951748 31 32 33 34 35 31 C 0.000000 32 H 5.784926 0.000000 33 H 2.897889 4.150035 0.000000 34 H 4.418030 5.319475 5.200114 0.000000 35 H 2.795799 7.020207 4.412448 3.510863 0.000000 36 H 7.755273 9.303815 8.052707 5.284457 5.196720 37 H 9.066079 9.275678 9.017920 5.699307 6.814723 38 H 10.967978 10.217528 10.811872 7.063299 8.930253 39 H 9.418689 8.366574 9.793595 5.001663 8.048073 40 H 7.106836 7.202860 7.770122 2.753674 5.593354 41 H 3.357589 5.080156 4.917398 3.149792 4.415068 42 H 3.376613 7.039590 5.143386 6.903033 5.941014 43 H 2.128565 7.028480 3.755591 6.533559 4.520535 44 H 2.960267 5.149506 2.562770 3.526832 2.457738 45 H 4.132077 4.662042 3.720873 2.376759 3.251340 46 H 4.351163 7.430381 6.361099 2.581165 3.053565 47 H 4.501219 8.586114 6.690167 3.872759 2.513860 48 H 3.199962 7.619243 5.749623 3.675964 2.478451 36 37 38 39 40 36 H 0.000000 37 H 2.283530 0.000000 38 H 4.694988 2.453449 0.000000 39 H 6.291109 4.941749 4.287088 0.000000 40 H 4.752822 4.282705 4.941461 2.469767 0.000000 41 H 8.189368 8.841179 10.147766 7.409350 5.483213 42 H 10.990034 12.191780 13.895918 11.621790 9.513971 43 H 9.595160 11.060932 13.042079 11.528007 9.219985 44 H 5.530437 6.675774 8.660043 8.024364 5.823723 45 H 4.820596 5.442216 7.169099 6.360981 4.323202 46 H 5.807041 6.822088 8.376486 6.278657 3.953184 47 H 5.430804 6.959986 8.834552 7.472894 5.096812 48 H 6.718918 8.081142 9.867300 7.989632 5.618385 41 42 43 44 45 41 H 0.000000 42 H 4.275929 0.000000 43 H 4.940800 2.519933 0.000000 44 H 4.640669 6.229934 4.702390 0.000000 45 H 4.474394 7.182396 6.118840 1.768791 0.000000 46 H 3.382029 6.440496 6.187214 4.648653 4.319714 47 H 4.731608 6.820511 6.074857 4.775411 4.899777 48 H 3.324447 5.108102 4.707138 4.427836 4.770883 46 47 48 46 H 0.000000 47 H 1.770494 0.000000 48 H 1.767593 1.767883 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393421 0.0703520 0.0656438 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.7055608991 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.6657383511 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65150.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= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 882 669. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 2656 2597. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54787844 A.U. after 2 cycles NFock= 2 Conv=0.10D-07 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000315 0.000000530 -0.000000544 2 9 0.000000982 0.000001044 0.000000245 3 9 0.000000999 0.000000772 0.000000468 4 8 0.000000125 -0.000000014 0.000000097 5 7 0.000000751 -0.000000103 0.000000777 6 7 0.000000633 -0.000000472 0.000000904 7 7 0.000001370 -0.000000212 0.000001324 8 7 -0.000000457 -0.000000067 -0.000000388 9 7 -0.000002149 -0.000002268 -0.000000569 10 6 0.000000928 -0.000000473 0.000001154 11 6 0.000001127 0.000000063 0.000000957 12 6 0.000000533 0.000000155 0.000000344 13 6 0.000000295 0.000000303 0.000000107 14 6 0.000000124 0.000000643 -0.000000322 15 6 -0.000000073 0.000000847 -0.000000539 16 6 -0.000000175 0.000000330 -0.000000373 17 6 -0.000000694 0.000000055 -0.000000635 18 6 -0.000000693 -0.000000224 -0.000000552 19 6 -0.000001546 -0.000002146 -0.000000217 20 6 -0.000001015 -0.000000681 -0.000000454 21 6 -0.000001286 -0.000000833 -0.000000741 22 6 -0.000001802 -0.000001163 -0.000000493 23 6 -0.000001631 -0.000001481 -0.000000566 24 6 -0.000001339 -0.000001256 -0.000000800 25 6 -0.000001216 -0.000000796 -0.000000512 26 6 0.000000698 0.000000632 0.000000224 27 6 0.000000711 0.000000552 0.000000295 28 6 0.000001029 0.000000830 0.000000369 29 6 0.000001302 0.000001185 0.000000465 30 6 0.000001278 0.000001255 0.000000422 31 6 0.000000939 0.000001022 0.000000285 32 1 0.000000976 -0.000000831 0.000001415 33 1 0.000001266 0.000000443 0.000000905 34 1 -0.000000142 -0.000000126 -0.000000055 35 1 0.000000306 0.000000901 -0.000000267 36 1 -0.000000835 -0.000000036 -0.000000769 37 1 -0.000001141 -0.000000781 -0.000000598 38 1 -0.000001661 -0.000001520 -0.000000525 39 1 -0.000001342 -0.000001473 -0.000000419 40 1 -0.000000905 -0.000000696 -0.000000395 41 1 0.000000461 0.000000305 0.000000249 42 1 0.000001544 0.000001386 0.000000551 43 1 0.000001516 0.000001514 0.000000460 44 1 0.000000582 0.000000375 0.000000325 45 1 0.000000216 -0.000000148 0.000000302 46 1 -0.000000242 0.000000568 -0.000000576 47 1 -0.000000217 0.000001039 -0.000000834 48 1 0.000000186 0.000001051 -0.000000502 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002268 RMS 0.000000861 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000441 RMS 0.000000059 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 69 DE= -3.68D-11 DEPred=-1.91D-12 R= 1.93D+01 Trust test= 1.93D+01 RLast= 2.30D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 0 1 1 -1 0 0 Eigenvalues --- 0.00160 0.00232 0.00299 0.00362 0.00688 Eigenvalues --- 0.00862 0.01133 0.01360 0.01696 0.01759 Eigenvalues --- 0.01832 0.01868 0.01937 0.02112 0.02125 Eigenvalues --- 0.02183 0.02193 0.02221 0.02230 0.02237 Eigenvalues --- 0.02245 0.02257 0.02268 0.02280 0.02284 Eigenvalues --- 0.02303 0.02311 0.02317 0.02334 0.02397 Eigenvalues --- 0.02501 0.02593 0.02656 0.03762 0.04553 Eigenvalues --- 0.04840 0.05007 0.05377 0.05445 0.05604 Eigenvalues --- 0.05707 0.06003 0.06413 0.06727 0.07185 Eigenvalues --- 0.07567 0.08134 0.08266 0.09522 0.12786 Eigenvalues --- 0.15467 0.15643 0.15876 0.15930 0.15991 Eigenvalues --- 0.16000 0.16000 0.16001 0.16006 0.16010 Eigenvalues --- 0.16033 0.16122 0.16241 0.16682 0.17109 Eigenvalues --- 0.19019 0.19628 0.20917 0.22058 0.22177 Eigenvalues --- 0.22737 0.23019 0.23049 0.23754 0.24044 Eigenvalues --- 0.24463 0.24635 0.24881 0.25003 0.25014 Eigenvalues --- 0.25455 0.25720 0.25966 0.26198 0.27292 Eigenvalues --- 0.29619 0.29774 0.30599 0.30951 0.32519 Eigenvalues --- 0.33740 0.34588 0.34745 0.34988 0.35051 Eigenvalues --- 0.35133 0.35283 0.35493 0.35862 0.35951 Eigenvalues --- 0.35989 0.36023 0.36039 0.36042 0.36192 Eigenvalues --- 0.36481 0.36532 0.36702 0.37298 0.38184 Eigenvalues --- 0.39220 0.41301 0.41535 0.42835 0.42919 Eigenvalues --- 0.43411 0.44177 0.46123 0.46360 0.47118 Eigenvalues --- 0.47237 0.47515 0.47951 0.48221 0.48511 Eigenvalues --- 0.48845 0.50076 0.50742 0.52611 0.52914 Eigenvalues --- 0.53029 0.53979 0.54763 0.56141 0.60670 Eigenvalues --- 0.64810 0.68588 1.29025 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 69 68 67 66 65 64 63 62 61 60 RFO step: Lambda=-6.14303589D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.59518163D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005969 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27545 0.00000 0.00000 0.00000 0.00000 3.27545 R2 3.23734 -0.00000 0.00000 0.00000 0.00000 3.23734 R3 2.56532 -0.00000 0.00000 0.00000 0.00000 2.56532 R4 2.53478 -0.00000 0.00000 -0.00000 -0.00000 2.53478 R5 2.65006 0.00000 0.00000 -0.00000 -0.00000 2.65006 R6 1.83392 -0.00000 0.00000 -0.00000 -0.00000 1.83392 R7 2.54774 -0.00000 0.00000 0.00000 0.00000 2.54775 R8 2.54093 0.00000 0.00000 0.00000 0.00000 2.54093 R9 2.72097 -0.00000 0.00000 -0.00000 -0.00000 2.72097 R10 2.49165 0.00000 0.00000 -0.00000 -0.00000 2.49165 R11 2.56303 -0.00000 0.00000 -0.00000 -0.00000 2.56303 R12 2.48691 0.00000 0.00000 -0.00000 -0.00000 2.48691 R13 2.45779 -0.00000 0.00000 0.00000 0.00000 2.45779 R14 2.60049 -0.00000 0.00000 -0.00000 -0.00000 2.60049 R15 2.18994 -0.00000 0.00000 -0.00000 -0.00000 2.18994 R16 2.03545 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2.64100 R35 2.61008 0.00000 0.00000 0.00000 0.00000 2.61008 R36 2.04280 -0.00000 0.00000 0.00000 0.00000 2.04280 R37 2.64216 0.00000 0.00000 0.00000 0.00000 2.64216 R38 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R39 2.63992 0.00000 0.00000 0.00000 0.00000 2.63992 R40 2.61246 0.00000 0.00000 -0.00000 -0.00000 2.61246 R41 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R42 2.04052 -0.00000 0.00000 0.00000 0.00000 2.04052 R43 2.62831 0.00000 0.00000 -0.00000 -0.00000 2.62831 R44 2.62607 0.00000 0.00000 0.00000 0.00000 2.62607 R45 2.61276 0.00000 0.00000 0.00000 0.00000 2.61276 R46 2.03734 -0.00000 0.00000 0.00000 0.00000 2.03734 R47 2.61238 0.00000 0.00000 0.00000 0.00000 2.61238 R48 2.62243 0.00000 0.00000 0.00000 0.00000 2.62243 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60803 -0.00000 0.00000 -0.00000 -0.00000 2.60803 R51 2.04075 0.00000 0.00000 0.00000 0.00000 2.04075 A1 1.56128 -0.00000 0.00000 0.00000 0.00000 1.56128 A2 1.86094 -0.00000 0.00000 0.00000 0.00000 1.86094 A3 1.91584 -0.00000 0.00000 -0.00000 -0.00000 1.91584 A4 2.12337 0.00000 0.00000 0.00000 0.00000 2.12337 A5 2.24138 -0.00000 0.00000 -0.00000 -0.00000 2.24138 A6 1.78269 -0.00000 0.00000 -0.00000 -0.00000 1.78269 A7 1.78443 0.00000 0.00000 -0.00000 -0.00000 1.78443 A8 1.95915 -0.00000 0.00000 -0.00000 -0.00000 1.95915 A9 2.01394 0.00000 0.00000 0.00000 0.00000 2.01394 A10 2.12032 -0.00000 0.00000 -0.00000 -0.00000 2.12032 A11 2.14890 -0.00000 0.00000 0.00000 0.00000 2.14890 A12 1.92785 -0.00000 0.00000 0.00000 0.00000 1.92785 A13 2.13772 0.00000 0.00000 0.00000 0.00000 2.13772 A14 2.21756 -0.00000 0.00000 -0.00000 -0.00000 2.21756 A15 1.97336 0.00000 0.00000 0.00000 0.00000 1.97336 A16 1.88252 -0.00000 0.00000 0.00000 0.00000 1.88252 A17 1.88178 -0.00000 0.00000 0.00000 0.00000 1.88178 A18 1.92858 -0.00000 0.00000 -0.00000 -0.00000 1.92858 A19 1.89594 -0.00000 0.00000 -0.00000 -0.00000 1.89594 A20 1.90001 0.00000 0.00000 -0.00000 -0.00000 1.90001 A21 1.91750 0.00000 0.00000 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2.09695 A59 2.09222 -0.00000 0.00000 0.00000 0.00000 2.09223 A60 2.09169 -0.00000 0.00000 -0.00000 -0.00000 2.09169 A61 2.09049 -0.00000 0.00000 -0.00000 -0.00000 2.09049 A62 2.10100 0.00000 0.00000 0.00000 0.00000 2.10100 A63 2.10747 0.00000 0.00000 -0.00000 -0.00000 2.10747 A64 2.08015 0.00000 0.00000 -0.00000 -0.00000 2.08015 A65 2.09555 -0.00000 0.00000 0.00000 0.00000 2.09555 A66 2.10180 0.00000 0.00000 0.00000 0.00000 2.10181 A67 2.13590 -0.00000 0.00000 -0.00000 -0.00000 2.13590 A68 2.04547 0.00000 0.00000 0.00000 0.00000 2.04547 A69 2.08975 -0.00000 0.00000 -0.00000 -0.00000 2.08975 A70 2.08893 -0.00000 0.00000 -0.00000 -0.00000 2.08893 A71 2.10449 0.00000 0.00000 0.00000 0.00000 2.10449 A72 2.07042 0.00000 0.00000 0.00000 0.00000 2.07042 A73 2.07429 0.00000 0.00000 0.00000 0.00000 2.07429 A74 2.13847 -0.00000 0.00000 -0.00000 -0.00000 2.13847 A75 2.06400 0.00000 0.00000 0.00000 0.00000 2.06400 A76 2.09697 -0.00000 0.00000 -0.00000 -0.00000 2.09697 A77 2.12219 -0.00000 0.00000 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0.00000 0.00000 -0.01415 D103 -0.00351 0.00000 0.00000 -0.00000 -0.00000 -0.00351 D104 3.13152 -0.00000 0.00000 -0.00000 -0.00000 3.13152 D105 0.03077 -0.00000 0.00000 -0.00000 -0.00000 0.03077 D106 -3.13430 -0.00000 0.00000 -0.00000 -0.00000 -3.13430 D107 -3.11498 -0.00000 0.00000 0.00000 0.00000 -3.11498 D108 0.00313 0.00000 0.00000 0.00000 0.00000 0.00313 D109 -3.14026 -0.00000 0.00000 -0.00000 -0.00000 -3.14026 D110 -0.00066 -0.00000 0.00000 0.00000 0.00000 -0.00066 D111 0.00795 0.00000 0.00000 0.00000 0.00000 0.00795 D112 -3.13564 0.00000 0.00000 0.00000 0.00000 -3.13564 D113 -3.13826 0.00000 0.00000 0.00000 0.00000 -3.13826 D114 -0.00363 0.00000 0.00000 0.00000 0.00000 -0.00363 D115 0.00534 0.00000 0.00000 -0.00000 -0.00000 0.00533 D116 3.13996 0.00000 0.00000 -0.00000 -0.00000 3.13996 D117 -0.00564 0.00000 0.00000 0.00000 0.00000 -0.00564 D118 3.13151 0.00000 0.00000 -0.00000 -0.00000 3.13151 D119 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D120 -0.00302 0.00000 0.00000 0.00000 0.00000 -0.00302 D121 3.11986 -0.00000 0.00000 -0.00000 -0.00000 3.11986 D122 0.00151 -0.00000 0.00000 -0.00000 -0.00000 0.00151 D123 -0.01739 0.00000 0.00000 -0.00000 -0.00000 -0.01739 D124 -3.13574 -0.00000 0.00000 0.00000 0.00000 -3.13574 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000377 0.000006 NO RMS Displacement 0.000060 0.000004 NO Predicted change in Energy=-3.577364D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901139 8.086299 6.690737 2 9 0 -1.728380 11.014366 3.034120 3 9 0 2.309254 9.219964 -0.088446 4 8 0 1.183031 8.321570 4.465796 5 7 0 1.082085 11.276544 4.991516 6 7 0 2.353282 11.065687 5.388081 7 7 0 2.189085 12.999854 4.228914 8 7 0 -0.473188 7.322528 6.508624 9 7 0 3.562745 4.012962 12.045120 10 6 0 2.973023 12.125813 4.907909 11 6 0 1.006443 12.426904 4.299481 12 6 0 0.044175 10.308590 5.234526 13 6 0 0.064051 9.132853 4.228538 14 6 0 -1.251562 8.307410 4.386439 15 6 0 -1.243515 7.077570 3.477986 16 6 0 -1.419504 7.883117 5.814507 17 6 0 -2.169778 7.365915 8.062217 18 6 0 -0.873562 7.026033 7.791393 19 6 0 2.812852 4.525949 11.325761 20 6 0 0.072009 6.389150 8.713278 21 6 0 -0.186696 6.321809 10.085621 22 6 0 0.705753 5.710536 10.944444 23 6 0 1.886734 5.156808 10.440902 24 6 0 2.159024 5.224935 9.072403 25 6 0 1.257250 5.835869 8.221083 26 6 0 0.181204 9.636757 2.802573 27 6 0 1.215641 9.197584 1.983116 28 6 0 1.303595 9.659271 0.682838 29 6 0 0.394447 10.553040 0.148339 30 6 0 -0.638785 11.002658 0.958321 31 6 0 -0.723228 10.538849 2.255416 32 1 0 4.028595 12.277149 5.059677 33 1 0 0.081357 12.794391 3.887260 34 1 0 1.035055 7.887706 5.321175 35 1 0 -2.084292 8.956758 4.115785 36 1 0 -2.728231 7.215799 8.969682 37 1 0 -1.085658 6.764958 10.490653 38 1 0 0.501104 5.664518 12.004140 39 1 0 3.072541 4.797549 8.685223 40 1 0 1.460670 5.884084 7.161716 41 1 0 1.945504 8.504585 2.369611 42 1 0 0.500690 10.889590 -0.871967 43 1 0 -1.373834 11.707977 0.599926 44 1 0 -0.910535 10.826668 5.195698 45 1 0 0.187942 9.910938 6.236566 46 1 0 -0.383960 6.452755 3.711926 47 1 0 -2.151493 6.493581 3.618070 48 1 0 -1.181159 7.376815 2.433267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829057 0.000000 3 F 8.625004 5.410432 0.000000 4 O 4.656840 4.216297 4.776673 0.000000 5 N 5.378762 3.434945 5.616179 3.003072 0.000000 6 N 6.179207 4.712083 5.779358 3.122543 1.348209 7 N 7.490926 4.551508 5.739478 4.791096 2.185591 8 N 2.551756 5.222773 7.406995 2.813235 4.511621 9 N 9.329699 12.578306 13.263013 9.037328 10.424328 10 C 7.348600 5.181658 5.817912 4.227505 2.074583 11 C 6.310954 3.328010 5.588889 4.112494 1.344605 12 C 3.966611 2.912363 5.886401 2.415821 1.439876 13 C 3.993751 2.859989 4.866710 1.402351 2.492778 14 C 2.842496 3.063289 5.791093 2.435926 3.824628 15 C 3.753268 3.991300 5.470964 2.900246 5.032949 16 C 1.733293 4.198890 7.108842 2.963857 4.295417 17 C 1.713126 6.227985 9.483276 5.008877 5.941114 18 C 2.539030 6.266511 8.776988 4.119174 5.452587 19 C 8.173691 11.466196 12.351983 8.007632 9.417470 20 C 3.976254 7.542338 9.512577 4.796845 6.225623 21 C 4.691147 8.609329 10.869254 6.120264 7.218664 22 C 6.062008 9.829997 11.688112 7.001298 8.158396 23 C 6.750510 10.111403 11.294022 6.798001 8.233738 24 C 6.282116 9.224440 9.995198 5.635827 7.378036 25 C 4.969767 7.914253 9.033663 4.504042 6.329433 26 C 5.198324 2.365994 3.613904 2.345141 2.879576 27 C 6.351733 3.615600 2.342618 2.632899 3.659287 28 C 7.499925 4.069114 1.341349 4.014318 4.607532 29 C 7.729727 3.612056 2.345132 4.923592 4.944964 30 C 6.817917 2.344418 3.600646 4.775942 4.393526 31 C 5.516373 1.357507 4.053282 3.665506 3.359999 32 H 8.261041 6.232195 6.229420 4.908822 3.112520 33 H 6.238661 2.677962 5.791915 4.642684 2.127134 34 H 4.172380 4.758487 5.715110 0.970468 3.405159 35 H 2.838189 2.351685 6.086713 3.346845 4.021723 36 H 2.445661 7.117564 10.556638 6.066769 6.843534 37 H 4.413759 8.606419 11.378480 6.623360 7.435995 38 H 6.758145 10.679547 12.733468 8.021944 9.000515 39 H 7.104836 9.676395 9.854827 5.813135 7.718987 40 H 4.908865 7.316207 8.025773 3.645052 5.825094 41 H 6.506691 4.498666 2.585754 2.238046 3.911986 42 H 8.753592 4.499093 2.583111 5.962552 5.904929 43 H 7.248944 2.555797 4.497688 5.740231 5.050121 44 H 3.702333 2.318732 6.393020 3.345339 2.052953 45 H 3.616351 3.891723 6.706950 2.579132 2.052930 46 H 4.228235 4.803663 5.417903 2.552694 5.201497 47 H 3.541187 4.577939 6.408563 3.896053 5.934569 48 H 4.646262 3.727231 4.683931 3.257779 5.184090 6 7 8 9 10 6 N 0.000000 7 N 2.260892 0.000000 8 N 4.822425 6.672091 0.000000 9 N 9.773428 11.989339 7.608861 0.000000 10 C 1.318526 1.356297 6.124557 10.821548 0.000000 11 C 2.202711 1.316014 5.755368 11.718533 2.080451 12 C 2.434902 3.585358 3.287485 9.919650 3.462242 13 C 3.212626 4.412422 2.960522 9.977629 4.228649 14 C 4.648255 5.820816 2.465669 10.013751 5.718325 15 C 5.700043 6.886224 3.136587 10.290177 6.731168 16 C 4.954241 6.458871 1.300605 8.866873 6.173871 17 C 6.426304 8.089201 2.300859 7.743876 7.684705 18 C 5.701512 7.599842 1.376120 6.844969 7.008456 19 C 8.845079 11.070745 6.467126 1.158867 9.948488 20 C 6.175041 8.263954 2.455389 5.378910 7.470342 21 C 7.143021 9.194653 3.725375 4.819617 8.395176 22 C 7.890828 10.021616 4.864660 3.500806 9.095936 23 C 7.788679 10.009675 5.071725 2.586679 8.964434 24 C 6.908426 9.160222 4.231005 3.503763 8.101094 25 C 6.047989 8.253993 2.852557 4.823024 7.313302 26 C 3.666690 4.168508 4.417997 11.335191 4.292096 27 C 4.046952 4.521998 5.181524 11.559979 4.496368 28 C 5.021869 4.951591 6.523581 12.887436 5.169337 29 C 5.617361 5.085147 7.186253 13.940736 5.637036 30 C 5.345953 4.762606 6.661580 13.763205 5.468627 31 C 4.422224 4.293345 5.338260 12.521784 4.818345 32 H 2.093362 2.143891 6.849362 10.830984 1.077111 33 H 3.225295 2.145101 6.092647 12.481355 3.138543 34 H 3.441186 5.353399 2.001064 8.161758 4.678468 35 H 5.075271 5.883976 3.315425 10.918081 6.020532 36 H 7.312406 8.950429 3.339673 7.700186 8.550470 37 H 7.507251 9.423760 4.067254 5.621165 8.739490 38 H 8.739303 10.821764 5.822279 3.478931 9.910358 39 H 7.118850 9.376406 4.866754 3.484937 8.245087 40 H 5.549013 7.730854 2.497090 5.636262 6.806323 41 H 3.979534 4.870707 4.937484 10.789143 4.540049 42 H 6.530797 5.772597 8.255028 14.950429 6.406843 43 H 6.101668 5.247179 7.413233 14.648396 6.134204 44 H 3.278208 3.907052 3.767499 10.646662 4.105195 45 H 2.596550 4.192451 2.685325 8.939502 3.798378 46 H 5.619709 7.053534 2.930185 9.537881 6.699499 47 H 6.658084 7.845084 3.443714 10.479558 7.723107 48 H 5.901777 6.797165 4.136751 11.234226 6.777467 11 12 13 14 15 11 C 0.000000 12 C 2.507492 0.000000 13 C 3.426938 1.547503 0.000000 14 C 4.698550 2.530397 1.561129 0.000000 15 C 5.861104 3.896547 2.548969 1.529006 0.000000 16 C 5.369033 2.891653 2.505608 1.499202 2.477743 17 C 7.061173 4.642926 4.775893 3.903957 4.685753 18 C 6.700542 4.260868 4.244025 3.657666 4.329550 19 C 10.726454 8.843509 8.896631 8.886680 9.195241 20 C 7.537190 5.240659 5.257458 4.914580 5.441766 21 C 8.495597 6.283379 6.501558 6.128395 6.734158 22 C 9.452806 7.360907 7.564881 7.319991 7.836863 23 C 9.557524 7.552632 7.597670 7.512105 7.872102 24 C 8.716512 6.711590 6.566869 6.564450 6.804927 25 C 7.673565 5.513284 5.313590 5.206451 5.503872 26 C 3.272105 2.526763 1.516911 2.515673 3.005902 27 C 3.979676 3.630197 2.524335 3.557451 3.574428 28 C 4.563793 4.767140 3.792832 4.698193 4.578843 29 C 4.595420 5.104091 4.332911 5.070868 5.084129 30 C 3.987305 4.385669 3.832032 4.403618 4.703268 31 C 3.276387 3.084968 2.547518 3.130451 3.707537 32 H 3.119892 4.447628 5.127865 6.640191 7.571824 33 H 1.077384 2.827669 3.677449 4.707319 5.882587 34 H 4.652848 2.617257 1.920181 2.505693 3.040649 35 H 4.650623 2.758515 2.158495 1.090113 2.155236 36 H 7.931846 5.585963 5.826696 4.937437 5.690537 37 H 8.646683 6.439000 6.792852 6.298262 7.021406 38 H 10.263868 8.222157 8.525277 8.251428 8.816786 39 H 9.039388 7.172857 6.907091 7.035376 7.137377 40 H 7.155921 5.029590 4.594407 4.575027 4.723017 41 H 4.471109 3.882940 2.718491 3.785195 3.665338 42 H 5.418763 6.151034 5.412202 6.114644 6.041179 43 H 4.457497 5.044655 4.676066 5.090824 5.453520 44 H 2.653067 1.086915 2.180419 2.667932 4.137288 45 H 3.279074 1.087603 2.157068 2.840148 4.205569 46 H 6.161890 4.167622 2.765958 2.155793 1.088097 47 H 6.755827 4.689156 3.499580 2.165697 1.088619 48 H 5.811346 4.236012 2.803072 2.164681 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.425410 0.000000 18 C 2.222774 1.367128 0.000000 19 C 7.717340 6.598691 5.686108 0.000000 20 C 3.586004 2.530525 1.466151 4.220048 0.000000 21 C 4.711678 3.019426 2.496237 3.709494 1.398137 22 C 5.962641 4.395019 3.763841 2.447144 2.416661 23 C 6.306148 5.195535 4.258303 1.427813 2.792236 24 C 5.521384 4.933842 3.752536 2.448202 2.416609 25 C 4.140995 3.756434 2.478202 3.711444 1.397559 26 C 3.835266 6.192552 5.728589 10.280596 6.745021 27 C 4.832325 7.195244 6.543430 10.566942 7.381753 28 C 6.074868 8.472251 7.887047 11.912206 8.757766 29 C 6.521071 8.908563 8.512574 12.927075 9.528911 30 C 5.824397 8.126203 7.909459 12.702180 9.051467 31 C 4.494980 6.773401 6.558165 11.442465 7.717279 32 H 7.039820 8.459036 7.685547 10.041063 7.979468 33 H 5.485205 7.208761 7.030511 11.452489 8.019829 34 H 2.503648 4.249298 3.238407 7.107533 3.831383 35 H 2.116673 4.255869 4.324773 9.777415 5.690272 36 H 3.480404 1.076056 2.205487 6.594695 2.930945 37 H 4.819551 2.726493 2.720137 4.572630 2.154178 38 H 6.849998 5.056393 4.635802 2.664717 3.396908 39 H 6.159562 5.870821 4.619178 2.667142 3.396641 40 H 3.755863 4.023292 2.673796 4.583906 2.142620 41 H 4.855595 7.116029 6.287207 9.838417 6.944577 42 H 7.578585 9.968316 9.584855 13.950863 10.597861 43 H 6.467108 8.670226 8.595816 13.570312 9.808509 44 H 3.050650 4.666845 4.602589 9.546746 5.747202 45 H 2.621845 3.920330 3.444844 7.860544 4.307033 46 H 2.745748 4.790411 4.148543 8.479544 5.022497 47 H 2.700176 4.528990 4.396958 9.376822 5.560217 48 H 3.427234 5.715117 5.378400 10.156574 6.479541 21 22 23 24 25 21 C 0.000000 22 C 1.381194 0.000000 23 C 2.404696 1.398172 0.000000 24 C 2.780673 2.419161 1.396987 0.000000 25 C 2.407824 2.781466 2.405198 1.382456 0.000000 26 C 8.010432 9.054304 9.017919 7.917494 6.705585 27 C 8.711326 9.629376 9.397467 8.181069 7.086260 28 C 10.088208 11.011380 10.762530 9.527849 8.452555 29 C 10.816220 11.836497 11.716788 10.542360 9.389639 30 C 10.267538 11.381432 11.422415 10.346407 9.112539 31 C 8.909737 10.042600 10.138070 9.111333 7.850446 32 H 8.859733 9.422960 9.178476 8.326523 7.691874 33 H 8.965816 10.018719 10.224593 9.407395 8.281652 34 H 5.161846 6.039012 5.864706 4.735543 3.559335 35 H 6.795791 8.059336 8.379486 7.516668 6.144861 36 H 2.916152 4.237659 5.263254 5.278196 4.283534 37 H 1.081002 2.127648 3.379902 3.861485 3.391662 38 H 2.141451 1.080256 2.149756 3.396618 3.861689 39 H 3.860972 3.396956 2.148863 1.080315 2.142152 40 H 3.384470 3.861224 3.385783 2.138435 1.079798 41 H 8.297445 9.103376 8.738238 7.465193 6.468033 42 H 11.891419 12.903187 12.758014 11.564121 10.430533 43 H 10.972625 12.136846 12.263520 11.238050 9.974280 44 H 6.687978 7.863542 8.214877 7.471978 6.225779 45 H 5.276118 6.330531 6.569938 5.821147 4.657028 46 H 6.378091 7.351713 7.219048 6.058797 4.838038 47 H 6.761593 7.902707 8.040229 7.066808 5.765400 48 H 7.788486 8.875644 8.857913 7.737283 6.466773 26 27 28 29 30 26 C 0.000000 27 C 1.390842 0.000000 28 C 2.398656 1.382612 0.000000 29 C 2.816027 2.424465 1.382412 0.000000 30 C 2.437075 2.783414 2.377692 1.387731 0.000000 31 C 1.389658 2.373258 2.711950 2.385199 1.380110 32 H 5.183494 5.182823 5.782355 6.348293 6.342703 33 H 3.340234 4.224853 4.646629 4.370493 3.508218 34 H 3.183017 3.590407 4.972396 5.854282 5.615974 35 H 2.705438 3.936474 4.874057 4.942964 4.030481 36 H 7.235957 8.264000 9.534042 9.935009 9.104284 37 H 8.304140 9.142856 10.501372 11.113224 10.441415 38 H 10.027455 10.649602 12.032203 12.824548 12.320925 39 H 8.147597 8.229618 9.529096 10.638433 10.582170 40 H 5.892514 6.152821 7.500171 8.492552 8.312017 41 H 2.140566 1.078112 2.142557 3.396468 3.861432 42 H 3.895370 3.394929 2.139103 1.079619 2.158967 43 H 3.399962 3.862728 3.372343 2.159775 1.079916 44 H 2.887010 4.182729 5.160533 5.220506 4.249727 45 H 3.444928 4.433607 5.670266 6.125476 5.453000 46 H 3.359196 3.616848 4.722813 5.487933 5.324368 47 H 3.998258 4.617607 5.529450 5.916085 5.449250 48 H 2.664537 3.043432 3.801001 4.218037 3.951755 31 32 33 34 35 31 C 0.000000 32 H 5.784928 0.000000 33 H 2.897885 4.150035 0.000000 34 H 4.418031 5.319481 5.200116 0.000000 35 H 2.795797 7.020208 4.412447 3.510863 0.000000 36 H 7.755261 9.303768 8.052670 5.284447 5.196721 37 H 9.066021 9.275524 9.017804 5.699253 6.814705 38 H 10.967940 10.217419 10.811800 7.063263 8.930244 39 H 9.418748 8.366782 9.793728 5.001723 8.048087 40 H 7.106901 7.203061 7.770258 2.753768 5.593369 41 H 3.357589 5.080154 4.917391 3.149791 4.415069 42 H 3.376613 7.039590 5.143378 6.903033 5.941013 43 H 2.128565 7.028482 3.755587 6.533559 4.520532 44 H 2.960267 5.149505 2.562771 3.526835 2.457739 45 H 4.132077 4.662043 3.720874 2.376764 3.251341 46 H 4.351171 7.430386 6.361101 2.581156 3.053565 47 H 4.501218 8.586115 6.690164 3.872755 2.513857 48 H 3.199967 7.619241 5.749623 3.675952 2.478454 36 37 38 39 40 36 H 0.000000 37 H 2.283562 0.000000 38 H 4.694999 2.453451 0.000000 39 H 6.291089 4.941750 4.287089 0.000000 40 H 4.752800 4.282704 4.941462 2.469769 0.000000 41 H 8.189365 8.841129 10.147729 7.409404 5.483279 42 H 10.990028 12.191727 13.895881 11.621844 9.514027 43 H 9.595148 11.060874 13.042042 11.528064 9.220044 44 H 5.530403 6.675680 8.659989 8.024460 5.823829 45 H 4.820556 5.442104 7.169034 6.361098 4.323343 46 H 5.807051 6.822095 8.376483 6.278597 3.953112 47 H 5.430836 6.960032 8.834578 7.472823 5.096728 48 H 6.718934 8.081148 9.867298 7.989588 5.618339 41 42 43 44 45 41 H 0.000000 42 H 4.275929 0.000000 43 H 4.940800 2.519934 0.000000 44 H 4.640668 6.229933 4.702389 0.000000 45 H 4.474393 7.182396 6.118840 1.768791 0.000000 46 H 3.382043 6.440511 6.187224 4.648653 4.319711 47 H 4.731613 6.820513 6.074855 4.775409 4.899776 48 H 3.324445 5.108109 4.707146 4.427837 4.770880 46 47 48 46 H 0.000000 47 H 1.770494 0.000000 48 H 1.767592 1.767883 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393427 0.0703517 0.0656440 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.7056510196 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.6658284669 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65150.chk" B after Tr= 0.000032 0.000020 -0.000027 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= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 3409 3332. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2827 1455. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54787844 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 -0.000000287 0.000000542 -0.000000634 2 9 0.000000982 0.000001083 0.000000249 3 9 0.000001054 0.000000743 0.000000417 4 8 0.000000070 0.000000100 0.000000066 5 7 0.000000842 -0.000000046 0.000000676 6 7 0.000000564 -0.000000450 0.000000840 7 7 0.000001273 -0.000000158 0.000001257 8 7 -0.000000551 0.000000017 -0.000000396 9 7 -0.000002134 -0.000002246 -0.000000546 10 6 0.000001091 -0.000000591 0.000001306 11 6 0.000001047 0.000000071 0.000001016 12 6 0.000000387 0.000000051 0.000000348 13 6 0.000000326 0.000000374 0.000000013 14 6 0.000000115 0.000000603 -0.000000248 15 6 -0.000000009 0.000000851 -0.000000597 16 6 -0.000000125 0.000000333 -0.000000414 17 6 -0.000000671 -0.000000018 -0.000000654 18 6 -0.000000693 -0.000000198 -0.000000533 19 6 -0.000002072 -0.000001808 -0.000000728 20 6 -0.000001006 -0.000000674 -0.000000593 21 6 -0.000001152 -0.000001019 -0.000000427 22 6 -0.000001189 -0.000001529 -0.000000681 23 6 -0.000001666 -0.000001450 -0.000000578 24 6 -0.000001354 -0.000001288 -0.000000050 25 6 -0.000001008 -0.000000862 -0.000000400 26 6 0.000000621 0.000000635 0.000000264 27 6 0.000000691 0.000000599 0.000000233 28 6 0.000000894 0.000000873 0.000000540 29 6 0.000001349 0.000001154 0.000000441 30 6 0.000001334 0.000001248 0.000000365 31 6 0.000001026 0.000000925 0.000000350 32 1 0.000001011 -0.000000800 0.000001383 33 1 0.000001307 0.000000385 0.000000945 34 1 -0.000000141 -0.000000206 0.000000017 35 1 0.000000301 0.000000917 -0.000000279 36 1 -0.000000894 -0.000000011 -0.000000741 37 1 -0.000001264 -0.000000788 -0.000000604 38 1 -0.000001707 -0.000001511 -0.000000731 39 1 -0.000001486 -0.000001337 -0.000000420 40 1 -0.000000904 -0.000000632 -0.000000462 41 1 0.000000459 0.000000292 0.000000205 42 1 0.000001523 0.000001386 0.000000578 43 1 0.000001519 0.000001521 0.000000452 44 1 0.000000604 0.000000387 0.000000350 45 1 0.000000276 -0.000000119 0.000000264 46 1 -0.000000258 0.000000578 -0.000000570 47 1 -0.000000243 0.000001003 -0.000000830 48 1 0.000000149 0.000001074 -0.000000463 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002246 RMS 0.000000862 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000412 RMS 0.000000064 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 70 DE= 5.23D-11 DEPred=-3.58D-11 R=-1.46D+00 Trust test=-1.46D+00 RLast= 1.67D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 0 1 1 -1 0 0 Eigenvalues --- 0.00153 0.00177 0.00300 0.00368 0.00696 Eigenvalues --- 0.00869 0.01131 0.01360 0.01697 0.01765 Eigenvalues --- 0.01836 0.01871 0.01937 0.02111 0.02125 Eigenvalues --- 0.02183 0.02192 0.02221 0.02230 0.02236 Eigenvalues --- 0.02246 0.02257 0.02267 0.02281 0.02285 Eigenvalues --- 0.02302 0.02311 0.02317 0.02334 0.02398 Eigenvalues --- 0.02502 0.02593 0.02657 0.03775 0.04555 Eigenvalues --- 0.04935 0.05015 0.05390 0.05455 0.05603 Eigenvalues --- 0.05706 0.05994 0.06450 0.06740 0.07298 Eigenvalues --- 0.07653 0.08153 0.08356 0.09531 0.12788 Eigenvalues --- 0.15547 0.15655 0.15873 0.15929 0.15992 Eigenvalues --- 0.16000 0.16001 0.16001 0.16006 0.16013 Eigenvalues --- 0.16033 0.16115 0.16244 0.16695 0.17125 Eigenvalues --- 0.19031 0.19617 0.20916 0.22057 0.22254 Eigenvalues --- 0.22707 0.23016 0.23139 0.23751 0.24066 Eigenvalues --- 0.24463 0.24638 0.24890 0.25003 0.25014 Eigenvalues --- 0.25457 0.25808 0.26032 0.26215 0.27314 Eigenvalues --- 0.29661 0.29830 0.30596 0.30970 0.32522 Eigenvalues --- 0.33739 0.34633 0.34746 0.34987 0.35051 Eigenvalues --- 0.35132 0.35280 0.35499 0.35868 0.35951 Eigenvalues --- 0.35993 0.36024 0.36035 0.36056 0.36194 Eigenvalues --- 0.36481 0.36533 0.36699 0.37300 0.38215 Eigenvalues --- 0.39247 0.41270 0.41490 0.42840 0.42932 Eigenvalues --- 0.43475 0.44232 0.46127 0.46427 0.47142 Eigenvalues --- 0.47249 0.47521 0.47969 0.48290 0.48556 Eigenvalues --- 0.48849 0.50212 0.50763 0.52648 0.52877 Eigenvalues --- 0.53061 0.53960 0.54770 0.56180 0.60711 Eigenvalues --- 0.64855 0.68738 1.29071 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 70 69 68 67 66 65 64 63 62 61 RFO step: Lambda=-6.85164001D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.48960 0.51040 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003033 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27545 -0.00000 -0.00000 0.00000 -0.00000 3.27545 R2 3.23734 0.00000 -0.00000 -0.00000 -0.00000 3.23734 R3 2.56532 0.00000 -0.00000 -0.00000 -0.00000 2.56532 R4 2.53478 0.00000 0.00000 0.00000 0.00000 2.53478 R5 2.65006 -0.00000 0.00000 0.00000 0.00000 2.65006 R6 1.83392 0.00000 0.00000 0.00000 0.00000 1.83392 R7 2.54775 -0.00000 -0.00000 0.00000 -0.00000 2.54774 R8 2.54093 -0.00000 -0.00000 -0.00000 -0.00000 2.54093 R9 2.72097 0.00000 0.00000 0.00000 0.00000 2.72097 R10 2.49165 -0.00000 0.00000 -0.00000 0.00000 2.49165 R11 2.56303 0.00000 0.00000 0.00000 0.00000 2.56303 R12 2.48691 0.00000 0.00000 0.00000 0.00000 2.48691 R13 2.45779 -0.00000 -0.00000 -0.00000 -0.00000 2.45779 R14 2.60049 0.00000 0.00000 -0.00000 0.00000 2.60049 R15 2.18994 -0.00000 0.00000 -0.00000 -0.00000 2.18994 R16 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R17 2.03596 -0.00000 -0.00000 0.00000 -0.00000 2.03596 R18 2.92436 -0.00000 -0.00000 -0.00000 -0.00000 2.92436 R19 2.05397 0.00000 0.00000 0.00000 0.00000 2.05397 R20 2.05527 -0.00000 -0.00000 -0.00000 -0.00000 2.05527 R21 2.95011 -0.00000 -0.00000 -0.00000 -0.00000 2.95011 R22 2.86655 -0.00000 -0.00000 -0.00000 -0.00000 2.86655 R23 2.88940 -0.00000 0.00000 -0.00000 0.00000 2.88940 R24 2.83308 -0.00000 0.00000 0.00000 0.00000 2.83308 R25 2.06002 0.00000 0.00000 0.00000 0.00000 2.06002 R26 2.05621 -0.00000 -0.00000 0.00000 0.00000 2.05621 R27 2.05719 0.00000 0.00000 0.00000 0.00000 2.05719 R28 2.05700 -0.00000 -0.00000 -0.00000 -0.00000 2.05700 R29 2.58350 0.00000 0.00000 0.00000 0.00000 2.58350 R30 2.03345 0.00000 -0.00000 0.00000 -0.00000 2.03345 R31 2.77062 0.00000 0.00000 0.00000 0.00000 2.77062 R32 2.69818 -0.00000 -0.00000 0.00000 -0.00000 2.69818 R33 2.64210 0.00000 0.00000 0.00000 0.00000 2.64210 R34 2.64100 -0.00000 -0.00000 -0.00000 -0.00000 2.64100 R35 2.61008 -0.00000 -0.00000 -0.00000 -0.00000 2.61008 R36 2.04280 0.00000 -0.00000 0.00000 -0.00000 2.04280 R37 2.64216 -0.00000 -0.00000 -0.00000 -0.00000 2.64216 R38 2.04139 -0.00000 -0.00000 -0.00000 -0.00000 2.04139 R39 2.63992 -0.00000 -0.00000 -0.00000 -0.00000 2.63992 R40 2.61246 -0.00000 0.00000 0.00000 0.00000 2.61246 R41 2.04150 -0.00000 -0.00000 -0.00000 -0.00000 2.04150 R42 2.04052 0.00000 -0.00000 -0.00000 -0.00000 2.04052 R43 2.62831 -0.00000 0.00000 0.00000 0.00000 2.62831 R44 2.62607 -0.00000 -0.00000 0.00000 -0.00000 2.62607 R45 2.61276 -0.00000 -0.00000 -0.00000 -0.00000 2.61276 R46 2.03734 -0.00000 -0.00000 -0.00000 -0.00000 2.03734 R47 2.61238 -0.00000 -0.00000 -0.00000 -0.00000 2.61238 R48 2.62243 -0.00000 -0.00000 -0.00000 -0.00000 2.62243 R49 2.04018 -0.00000 -0.00000 -0.00000 -0.00000 2.04018 R50 2.60803 0.00000 0.00000 0.00000 0.00000 2.60803 R51 2.04075 0.00000 -0.00000 0.00000 0.00000 2.04075 A1 1.56128 0.00000 -0.00000 -0.00000 -0.00000 1.56128 A2 1.86094 0.00000 -0.00000 0.00000 -0.00000 1.86094 A3 1.91584 0.00000 0.00000 0.00000 0.00000 1.91584 A4 2.12337 -0.00000 -0.00000 -0.00000 -0.00000 2.12337 A5 2.24138 -0.00000 0.00000 0.00000 0.00000 2.24138 A6 1.78269 0.00000 0.00000 0.00000 0.00000 1.78269 A7 1.78443 0.00000 0.00000 0.00000 0.00000 1.78443 A8 1.95915 0.00000 0.00000 0.00000 0.00000 1.95915 A9 2.01394 -0.00000 -0.00000 -0.00000 -0.00000 2.01394 A10 2.12032 0.00000 0.00000 0.00000 0.00000 2.12032 A11 2.14890 0.00000 -0.00000 0.00000 -0.00000 2.14890 A12 1.92785 -0.00000 -0.00000 -0.00000 -0.00000 1.92785 A13 2.13772 -0.00000 -0.00000 0.00000 -0.00000 2.13772 A14 2.21756 0.00000 0.00000 0.00000 0.00000 2.21756 A15 1.97336 -0.00000 -0.00000 0.00000 -0.00000 1.97336 A16 1.88252 0.00000 -0.00000 0.00000 0.00000 1.88252 A17 1.88178 -0.00000 -0.00000 -0.00000 -0.00000 1.88178 A18 1.92858 0.00000 0.00000 0.00000 0.00000 1.92858 A19 1.89594 0.00000 0.00000 -0.00000 -0.00000 1.89594 A20 1.90001 -0.00000 0.00000 0.00000 0.00000 1.90001 A21 1.91750 -0.00000 -0.00000 -0.00000 -0.00000 1.91750 A22 1.92777 -0.00000 -0.00000 -0.00000 -0.00000 1.92777 A23 1.86460 0.00000 -0.00000 -0.00000 -0.00000 1.86460 A24 1.90196 0.00000 0.00000 -0.00000 0.00000 1.90196 A25 1.93874 0.00000 0.00000 0.00000 0.00000 1.93874 A26 1.91326 -0.00000 -0.00000 0.00000 -0.00000 1.91326 A27 1.93988 -0.00000 0.00000 -0.00000 0.00000 1.93988 A28 1.91813 0.00000 0.00000 -0.00000 0.00000 1.91813 A29 1.87935 0.00000 -0.00000 -0.00000 -0.00000 1.87935 A30 1.91655 -0.00000 -0.00000 0.00000 -0.00000 1.91655 A31 1.91307 0.00000 -0.00000 0.00000 -0.00000 1.91307 A32 1.89601 -0.00000 -0.00000 0.00000 -0.00000 1.89601 A33 1.91589 -0.00000 -0.00000 0.00000 -0.00000 1.91589 A34 1.92905 0.00000 0.00000 -0.00000 0.00000 1.92905 A35 1.92775 -0.00000 -0.00000 -0.00000 -0.00000 1.92775 A36 1.89987 -0.00000 -0.00000 -0.00000 -0.00000 1.89987 A37 1.89542 0.00000 0.00000 0.00000 0.00000 1.89542 A38 1.89522 0.00000 -0.00000 0.00000 -0.00000 1.89522 A39 1.98525 -0.00000 -0.00000 -0.00000 -0.00000 1.98525 A40 2.14614 -0.00000 -0.00000 0.00000 -0.00000 2.14614 A41 2.15178 0.00000 0.00000 -0.00000 0.00000 2.15178 A42 1.92914 -0.00000 0.00000 0.00000 0.00000 1.92914 A43 2.10859 -0.00000 -0.00000 -0.00000 -0.00000 2.10859 A44 2.24521 0.00000 0.00000 0.00000 0.00000 2.24521 A45 1.98991 -0.00000 -0.00000 -0.00000 -0.00000 1.98991 A46 2.08527 0.00000 -0.00000 -0.00000 -0.00000 2.08527 A47 2.20796 0.00000 0.00000 0.00000 0.00000 2.20796 A48 2.11620 0.00000 0.00000 0.00000 0.00000 2.11620 A49 2.09149 0.00000 0.00000 -0.00000 0.00000 2.09149 A50 2.07549 -0.00000 -0.00000 -0.00000 -0.00000 2.07549 A51 2.10840 -0.00000 0.00000 0.00000 0.00000 2.10841 A52 2.09659 0.00000 0.00000 0.00000 0.00000 2.09659 A53 2.07806 0.00000 -0.00000 -0.00000 -0.00000 2.07806 A54 2.09106 0.00000 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2.07042 A73 2.07429 -0.00000 -0.00000 -0.00000 -0.00000 2.07429 A74 2.13847 0.00000 0.00000 0.00000 0.00000 2.13847 A75 2.06400 -0.00000 -0.00000 -0.00000 -0.00000 2.06400 A76 2.09697 0.00000 0.00000 0.00000 0.00000 2.09697 A77 2.12219 -0.00000 -0.00000 -0.00000 -0.00000 2.12219 A78 2.07743 0.00000 0.00000 0.00000 0.00000 2.07743 A79 2.12314 -0.00000 -0.00000 -0.00000 -0.00000 2.12314 A80 2.08261 0.00000 0.00000 -0.00000 0.00000 2.08261 A81 2.07537 0.00000 -0.00000 0.00000 -0.00000 2.07537 A82 2.05636 -0.00000 0.00000 0.00000 0.00000 2.05636 A83 2.15123 -0.00000 -0.00000 -0.00000 -0.00000 2.15123 A84 3.14006 -0.00000 -0.00000 -0.00000 -0.00000 3.14006 A85 3.14322 -0.00000 -0.00000 -0.00000 -0.00000 3.14322 D1 -0.00011 -0.00000 -0.00000 -0.00000 -0.00000 -0.00011 D2 3.13486 -0.00000 -0.00001 0.00000 -0.00001 3.13485 D3 0.00582 0.00000 0.00000 0.00000 0.00000 0.00582 D4 -3.11402 0.00000 -0.00000 -0.00000 -0.00000 -3.11403 D5 1.19293 0.00000 -0.00000 0.00000 -0.00000 1.19292 D6 -0.90578 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000192 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-3.153174D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901147 8.086289 6.690736 2 9 0 -1.728373 11.014378 3.034125 3 9 0 2.309239 9.219947 -0.088453 4 8 0 1.183025 8.321563 4.465792 5 7 0 1.082099 11.276537 4.991513 6 7 0 2.353295 11.065672 5.388077 7 7 0 2.189108 12.999840 4.228910 8 7 0 -0.473191 7.322536 6.508628 9 7 0 3.562757 4.012987 12.045123 10 6 0 2.973042 12.125793 4.907904 11 6 0 1.006463 12.426897 4.299479 12 6 0 0.044183 10.308590 5.234526 13 6 0 0.064049 9.132852 4.228538 14 6 0 -1.251567 8.307417 4.386443 15 6 0 -1.243531 7.077578 3.477987 16 6 0 -1.419508 7.883121 5.814510 17 6 0 -2.169786 7.365903 8.062215 18 6 0 -0.873568 7.026032 7.791395 19 6 0 2.812861 4.525968 11.325763 20 6 0 0.072006 6.389152 8.713280 21 6 0 -0.186723 6.321762 10.085615 22 6 0 0.705730 5.710494 10.944439 23 6 0 1.886739 5.156820 10.440905 24 6 0 2.159053 5.224995 9.072413 25 6 0 1.257274 5.835923 8.221092 26 6 0 0.181201 9.636756 2.802573 27 6 0 1.215632 9.197575 1.983113 28 6 0 1.303586 9.659261 0.682834 29 6 0 0.394442 10.553036 0.148337 30 6 0 -0.638785 11.002661 0.958322 31 6 0 -0.723227 10.538854 2.255418 32 1 0 4.028616 12.277123 5.059669 33 1 0 0.081379 12.794390 3.887259 34 1 0 1.035049 7.887702 5.321173 35 1 0 -2.084295 8.956770 4.115792 36 1 0 -2.728243 7.215783 8.969677 37 1 0 -1.085709 6.764866 10.490643 38 1 0 0.501060 5.664439 12.004129 39 1 0 3.072591 4.797650 8.685238 40 1 0 1.460714 5.884173 7.161730 41 1 0 1.945492 8.504571 2.369605 42 1 0 0.500683 10.889585 -0.871969 43 1 0 -1.373830 11.707984 0.599930 44 1 0 -0.910524 10.826674 5.195700 45 1 0 0.187950 9.910936 6.236566 46 1 0 -0.383977 6.452760 3.711920 47 1 0 -2.151510 6.493593 3.618076 48 1 0 -1.181181 7.376826 2.433268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829069 0.000000 3 F 8.625004 5.410432 0.000000 4 O 4.656843 4.216297 4.776672 0.000000 5 N 5.378781 3.434945 5.616181 3.003071 0.000000 6 N 6.179224 4.712084 5.779361 3.122542 1.348209 7 N 7.490946 4.551509 5.739481 4.791095 2.185591 8 N 2.551755 5.222772 7.406994 2.813234 4.511616 9 N 9.329700 12.578299 13.263009 9.037323 10.424309 10 C 7.348618 5.181659 5.817916 4.227504 2.074583 11 C 6.310975 3.328011 5.588890 4.112493 1.344604 12 C 3.966628 2.912363 5.886401 2.415820 1.439876 13 C 3.993758 2.859989 4.866710 1.402351 2.492777 14 C 2.842495 3.063290 5.791091 2.435926 3.824628 15 C 3.753258 3.991300 5.470960 2.900247 5.032948 16 C 1.733293 4.198893 7.108841 2.963857 4.295419 17 C 1.713126 6.227993 9.483276 5.008881 5.941130 18 C 2.539030 6.266515 8.776988 4.119175 5.452592 19 C 8.173693 11.466191 12.351980 8.007628 9.417454 20 C 3.976255 7.542339 9.512576 4.796845 6.225622 21 C 4.691148 8.609347 10.869267 6.120280 7.218697 22 C 6.062009 9.830010 11.688122 7.001311 8.158419 23 C 6.750512 10.111400 11.294019 6.797998 8.233726 24 C 6.282119 9.224422 9.995182 5.635807 7.377989 25 C 4.969769 7.914235 9.033647 4.504020 6.329387 26 C 5.198329 2.365994 3.613904 2.345141 2.879576 27 C 6.351735 3.615600 2.342618 2.632899 3.659288 28 C 7.499927 4.069114 1.341349 4.014318 4.607533 29 C 7.729730 3.612056 2.345132 4.923592 4.944965 30 C 6.817923 2.344418 3.600646 4.775942 4.393527 31 C 5.516381 1.357507 4.053282 3.665506 3.359999 32 H 8.261058 6.232196 6.229425 4.908821 3.112520 33 H 6.238682 2.677962 5.791916 4.642683 2.127134 34 H 4.172383 4.758486 5.715110 0.970468 3.405157 35 H 2.838189 2.351687 6.086713 3.346845 4.021722 36 H 2.445660 7.117573 10.556638 6.066774 6.843552 37 H 4.413759 8.606453 11.378505 6.623390 7.436060 38 H 6.758145 10.679569 12.733486 8.021964 9.000557 39 H 7.104838 9.676364 9.854799 5.813101 7.718914 40 H 4.908868 7.316174 8.025742 3.645005 5.825013 41 H 6.506692 4.498666 2.585754 2.238046 3.911987 42 H 8.753595 4.499093 2.583111 5.962552 5.904930 43 H 7.248951 2.555797 4.497688 5.740231 5.050123 44 H 3.702354 2.318732 6.393021 3.345339 2.052953 45 H 3.616370 3.891722 6.706951 2.579131 2.052930 46 H 4.228227 4.803661 5.417894 2.552693 5.201495 47 H 3.541169 4.577941 6.408560 3.896053 5.934569 48 H 4.646251 3.727228 4.683930 3.257783 5.184091 6 7 8 9 10 6 N 0.000000 7 N 2.260892 0.000000 8 N 4.822418 6.672086 0.000000 9 N 9.773404 11.989313 7.608861 0.000000 10 C 1.318526 1.356297 6.124550 10.821520 0.000000 11 C 2.202711 1.316015 5.755364 11.718512 2.080451 12 C 2.434902 3.585358 3.287481 9.919638 3.462243 13 C 3.212626 4.412422 2.960521 9.977624 4.228649 14 C 4.648255 5.820816 2.465670 10.013752 5.718325 15 C 5.700043 6.886224 3.136593 10.290187 6.731168 16 C 4.954242 6.458874 1.300605 8.866873 6.173872 17 C 6.426318 8.089217 2.300859 7.743878 7.684720 18 C 5.701515 7.599847 1.376120 6.844970 7.008459 19 C 8.845058 11.070723 6.467126 1.158867 9.948464 20 C 6.175038 8.263952 2.455389 5.378910 7.470338 21 C 7.143056 9.194689 3.725379 4.819617 8.395213 22 C 7.890853 10.021642 4.864663 3.500806 9.095962 23 C 7.788663 10.009659 5.071725 2.586679 8.964415 24 C 6.908369 9.160166 4.231002 3.503763 8.101033 25 C 6.047934 8.253941 2.852553 4.823024 7.313245 26 C 3.666691 4.168509 4.417996 11.335186 4.292098 27 C 4.046954 4.522000 5.181523 11.559974 4.496371 28 C 5.021871 4.951593 6.523580 12.887431 5.169341 29 C 5.617363 5.085150 7.186252 13.940731 5.637040 30 C 5.345955 4.762609 6.661579 13.763199 5.468630 31 C 4.422225 4.293346 5.338260 12.521778 4.818347 32 H 2.093362 2.143891 6.849355 10.830952 1.077111 33 H 3.225294 2.145101 6.092644 12.481337 3.138543 34 H 3.441183 5.353396 2.001062 8.161754 4.678465 35 H 5.075271 5.883977 3.315425 10.918080 6.020532 36 H 7.312423 8.950448 3.339673 7.700191 8.550488 37 H 7.507321 9.423833 4.067262 5.621164 8.739565 38 H 8.739350 10.821813 5.822283 3.478931 9.910409 39 H 7.118760 9.376317 4.866749 3.484937 8.244989 40 H 5.548916 7.730764 2.497082 5.636261 6.806225 41 H 3.979536 4.870709 4.937483 10.789139 4.540052 42 H 6.530800 5.772601 8.255028 14.950423 6.406848 43 H 6.101670 5.247182 7.413233 14.648390 6.134207 44 H 3.278207 3.907052 3.767496 10.646651 4.105195 45 H 2.596549 4.192450 2.685319 8.939489 3.798377 46 H 5.619707 7.053531 2.930195 9.537896 6.699497 47 H 6.658084 7.845084 3.443719 10.479570 7.723107 48 H 5.901779 6.797166 4.136757 11.234238 6.777469 11 12 13 14 15 11 C 0.000000 12 C 2.507492 0.000000 13 C 3.426938 1.547503 0.000000 14 C 4.698551 2.530397 1.561129 0.000000 15 C 5.861103 3.896547 2.548969 1.529006 0.000000 16 C 5.369036 2.891656 2.505609 1.499202 2.477742 17 C 7.061190 4.642940 4.775899 3.903956 4.685747 18 C 6.700547 4.260873 4.244027 3.657667 4.329552 19 C 10.726436 8.843499 8.896627 8.886681 9.195250 20 C 7.537189 5.240658 5.257458 4.914581 5.441770 21 C 8.495631 6.283406 6.501575 6.128400 6.734156 22 C 9.452830 7.360926 7.564894 7.319995 7.836864 23 C 9.557511 7.552624 7.597666 7.512106 7.872111 24 C 8.716465 6.711556 6.566850 6.564447 6.804943 25 C 7.673519 5.513249 5.313569 5.206448 5.503888 26 C 3.272105 2.526763 1.516911 2.515673 3.005900 27 C 3.979676 3.630198 2.524335 3.557450 3.574426 28 C 4.563794 4.767140 3.792832 4.698192 4.578839 29 C 4.595422 5.104092 4.332911 5.070867 5.084125 30 C 3.987307 4.385670 3.832032 4.403618 4.703265 31 C 3.276388 3.084968 2.547518 3.130451 3.707535 32 H 3.119893 4.447628 5.127866 6.640191 7.571824 33 H 1.077384 2.827669 3.677449 4.707320 5.882587 34 H 4.652845 2.617255 1.920181 2.505692 3.040652 35 H 4.650624 2.758514 2.158494 1.090113 2.155236 36 H 7.931865 5.585978 5.826701 4.937436 5.690530 37 H 8.646750 6.439053 6.792884 6.298272 7.021399 38 H 10.263912 8.222189 8.525297 8.251435 8.816783 39 H 9.039312 7.172804 6.907060 7.035371 7.137398 40 H 7.155841 5.029527 4.594367 4.575019 4.723042 41 H 4.471110 3.882941 2.718491 3.785193 3.665335 42 H 5.418765 6.151035 5.412202 6.114644 6.041175 43 H 4.457499 5.044655 4.676066 5.090824 5.453517 44 H 2.653067 1.086915 2.180419 2.667933 4.137288 45 H 3.279074 1.087603 2.157068 2.840148 4.205569 46 H 6.161888 4.167622 2.765956 2.155793 1.088097 47 H 6.755828 4.689157 3.499580 2.165697 1.088619 48 H 5.811346 4.236013 2.803073 2.164681 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.425409 0.000000 18 C 2.222775 1.367128 0.000000 19 C 7.717340 6.598693 5.686109 0.000000 20 C 3.586004 2.530526 1.466151 4.220048 0.000000 21 C 4.711682 3.019424 2.496237 3.709494 1.398137 22 C 5.962643 4.395018 3.763842 2.447144 2.416661 23 C 6.306149 5.195538 4.258303 1.427813 2.792236 24 C 5.521382 4.933846 3.752536 2.448202 2.416609 25 C 4.140993 3.756438 2.478202 3.711444 1.397559 26 C 3.835266 6.192556 5.728592 10.280592 6.745022 27 C 4.832324 7.195246 6.543431 10.566938 7.381753 28 C 6.074867 8.472253 7.887048 11.912202 8.757766 29 C 6.521072 8.908566 8.512575 12.927071 9.528911 30 C 5.824398 8.126209 7.909462 12.702175 9.051467 31 C 4.494981 6.773407 6.558168 11.442460 7.717280 32 H 7.039821 8.459051 7.685550 10.041036 7.979463 33 H 5.485209 7.208777 7.030516 11.452473 8.019828 34 H 2.503648 4.249301 3.238408 7.107529 3.831383 35 H 2.116673 4.255869 4.324773 9.777414 5.690272 36 H 3.480403 1.076056 2.205487 6.594700 2.930947 37 H 4.819558 2.726487 2.720139 4.572629 2.154179 38 H 6.850001 5.056391 4.635803 2.664717 3.396908 39 H 6.159558 5.870826 4.619178 2.667142 3.396641 40 H 3.755859 4.023299 2.673797 4.583906 2.142620 41 H 4.855594 7.116030 6.287207 9.838414 6.944577 42 H 7.578585 9.968319 9.584857 13.950859 10.597861 43 H 6.467110 8.670232 8.595819 13.570307 9.808510 44 H 3.050655 4.666860 4.602595 9.546736 5.747203 45 H 2.621848 3.920346 3.444850 7.860533 4.307032 46 H 2.745749 4.790408 4.148548 8.479558 5.022506 47 H 2.700174 4.528977 4.396956 9.376832 5.560219 48 H 3.427233 5.715112 5.378401 10.156585 6.479547 21 22 23 24 25 21 C 0.000000 22 C 1.381194 0.000000 23 C 2.404696 1.398172 0.000000 24 C 2.780673 2.419161 1.396987 0.000000 25 C 2.407824 2.781466 2.405197 1.382456 0.000000 26 C 8.010447 9.054316 9.017916 7.917476 6.705566 27 C 8.711340 9.629387 9.397464 8.181052 7.086242 28 C 10.088222 11.011391 10.762527 9.527832 8.452538 29 C 10.816235 11.836508 11.716785 10.542343 9.389622 30 C 10.267554 11.381444 11.422412 10.346390 9.112521 31 C 8.909753 10.042612 10.138067 9.111315 7.850428 32 H 8.859771 9.422987 9.178455 8.326457 7.691813 33 H 8.965847 10.018741 10.224582 9.407353 8.281612 34 H 5.161861 6.039023 5.864703 4.735525 3.559313 35 H 6.795796 8.059340 8.379486 7.516664 6.144856 36 H 2.916147 4.237658 5.263259 5.278205 4.283543 37 H 1.081002 2.127647 3.379902 3.861484 3.391662 38 H 2.141451 1.080256 2.149756 3.396617 3.861688 39 H 3.860971 3.396955 2.148863 1.080315 2.142152 40 H 3.384470 3.861224 3.385782 2.138434 1.079798 41 H 8.297458 9.103386 8.738236 7.465177 6.468015 42 H 11.891434 12.903198 12.758011 11.564104 10.430517 43 H 10.972641 12.136858 12.263517 11.238033 9.974263 44 H 6.688004 7.863560 8.214871 7.471949 6.225749 45 H 5.276148 6.330551 6.569929 5.821110 4.656988 46 H 6.378092 7.351717 7.219061 6.058819 4.838060 47 H 6.761582 7.902699 8.040237 7.066830 5.765423 48 H 7.788487 8.875647 8.857923 7.737298 6.466788 26 27 28 29 30 26 C 0.000000 27 C 1.390842 0.000000 28 C 2.398655 1.382612 0.000000 29 C 2.816027 2.424465 1.382412 0.000000 30 C 2.437074 2.783414 2.377692 1.387731 0.000000 31 C 1.389658 2.373258 2.711950 2.385199 1.380110 32 H 5.183496 5.182827 5.782360 6.348297 6.342707 33 H 3.340234 4.224853 4.646630 4.370494 3.508219 34 H 3.183017 3.590407 4.972396 5.854282 5.615973 35 H 2.705438 3.936474 4.874057 4.942965 4.030482 36 H 7.235962 8.264002 9.534044 9.935012 9.104289 37 H 8.304170 9.142884 10.501399 11.113252 10.441446 38 H 10.027475 10.649621 12.032222 12.824568 12.320946 39 H 8.147566 8.229588 9.529066 10.638403 10.582140 40 H 5.892477 6.152786 7.500139 8.492521 8.311984 41 H 2.140567 1.078112 2.142557 3.396468 3.861432 42 H 3.895370 3.394929 2.139103 1.079619 2.158967 43 H 3.399962 3.862728 3.372343 2.159775 1.079916 44 H 2.887010 4.182729 5.160533 5.220507 4.249728 45 H 3.444928 4.433607 5.670266 6.125476 5.453000 46 H 3.359191 3.616840 4.722804 5.487925 5.324362 47 H 3.998257 4.617605 5.529448 5.916083 5.449250 48 H 2.664536 3.043432 3.800999 4.218034 3.951751 31 32 33 34 35 31 C 0.000000 32 H 5.784930 0.000000 33 H 2.897886 4.150035 0.000000 34 H 4.418031 5.319478 5.200114 0.000000 35 H 2.795798 7.020208 4.412448 3.510863 0.000000 36 H 7.755267 9.303787 8.052689 5.284451 5.196720 37 H 9.066053 9.275601 9.017868 5.699281 6.814715 38 H 10.967961 10.217473 10.811841 7.063281 8.930250 39 H 9.418717 8.366674 9.793661 5.001692 8.048079 40 H 7.106867 7.202956 7.770188 2.753719 5.593361 41 H 3.357589 5.080157 4.917391 3.149791 4.415069 42 H 3.376613 7.039595 5.143379 6.903032 5.941014 43 H 2.128565 7.028486 3.755588 6.533559 4.520534 44 H 2.960267 5.149506 2.562771 3.526834 2.457739 45 H 4.132077 4.662042 3.720874 2.376762 3.251340 46 H 4.351167 7.430384 6.361098 2.581160 3.053565 47 H 4.501218 8.586115 6.690165 3.872756 2.513858 48 H 3.199964 7.619244 5.749622 3.675957 2.478452 36 37 38 39 40 36 H 0.000000 37 H 2.283545 0.000000 38 H 4.694993 2.453450 0.000000 39 H 6.291100 4.941749 4.287089 0.000000 40 H 4.752811 4.282704 4.941461 2.469768 0.000000 41 H 8.189366 8.841154 10.147747 7.409374 5.483243 42 H 10.990031 12.191756 13.895900 11.621815 9.513997 43 H 9.595154 11.060906 13.042063 11.528034 9.220013 44 H 5.530419 6.675732 8.660020 8.024413 5.823776 45 H 4.820574 5.442164 7.169070 6.361041 4.323272 46 H 5.807047 6.822091 8.376482 6.278625 3.953146 47 H 5.430821 6.960008 8.834564 7.472857 5.096769 48 H 6.718927 8.081145 9.867298 7.989608 5.618361 41 42 43 44 45 41 H 0.000000 42 H 4.275929 0.000000 43 H 4.940800 2.519933 0.000000 44 H 4.640668 6.229934 4.702389 0.000000 45 H 4.474393 7.182397 6.118840 1.768791 0.000000 46 H 3.382035 6.440503 6.187219 4.648653 4.319713 47 H 4.731611 6.820512 6.074856 4.775410 4.899776 48 H 3.324446 5.108105 4.707141 4.427837 4.770881 46 47 48 46 H 0.000000 47 H 1.770494 0.000000 48 H 1.767592 1.767883 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393424 0.0703518 0.0656439 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.7055979090 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.6657753587 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65150.chk" B after Tr= -0.000020 -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= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2240 260. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2322 102. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54787844 A.U. after 3 cycles NFock= 3 Conv=0.93D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000137 0.000000479 -0.000000578 2 9 0.000001019 0.000001040 0.000000225 3 9 0.000001034 0.000000756 0.000000441 4 8 0.000000126 0.000000035 0.000000027 5 7 0.000000525 0.000000020 0.000000617 6 7 0.000000836 -0.000000619 0.000000997 7 7 0.000001103 -0.000000369 0.000001367 8 7 -0.000000282 -0.000000132 -0.000000339 9 7 -0.000001956 -0.000002398 -0.000000377 10 6 0.000000984 -0.000000329 0.000001100 11 6 0.000001340 0.000000300 0.000000911 12 6 0.000000366 0.000000042 0.000000351 13 6 0.000000382 0.000000330 0.000000099 14 6 0.000000125 0.000000609 -0.000000265 15 6 -0.000000063 0.000000835 -0.000000588 16 6 -0.000000555 0.000000540 -0.000000614 17 6 -0.000000566 0.000000021 -0.000000729 18 6 -0.000000892 -0.000000291 -0.000000118 19 6 -0.000002200 -0.000001702 -0.000000839 20 6 -0.000000974 -0.000000668 -0.000000542 21 6 -0.000001210 -0.000000887 -0.000000687 22 6 -0.000001466 -0.000001325 -0.000000605 23 6 -0.000001480 -0.000001573 -0.000000464 24 6 -0.000001398 -0.000001285 -0.000000415 25 6 -0.000001144 -0.000000862 -0.000000335 26 6 0.000000595 0.000000706 0.000000208 27 6 0.000000698 0.000000560 0.000000301 28 6 0.000001012 0.000000835 0.000000388 29 6 0.000001255 0.000001217 0.000000472 30 6 0.000001292 0.000001233 0.000000462 31 6 0.000000973 0.000000998 0.000000275 32 1 0.000000972 -0.000000848 0.000001415 33 1 0.000001357 0.000000348 0.000000973 34 1 -0.000000144 -0.000000161 0.000000006 35 1 0.000000320 0.000000899 -0.000000258 36 1 -0.000000810 -0.000000018 -0.000000818 37 1 -0.000001156 -0.000000769 -0.000000608 38 1 -0.000001681 -0.000001484 -0.000000636 39 1 -0.000001451 -0.000001419 -0.000000426 40 1 -0.000000907 -0.000000693 -0.000000456 41 1 0.000000483 0.000000282 0.000000245 42 1 0.000001544 0.000001383 0.000000560 43 1 0.000001538 0.000001498 0.000000462 44 1 0.000000632 0.000000365 0.000000331 45 1 0.000000247 -0.000000152 0.000000341 46 1 -0.000000231 0.000000562 -0.000000568 47 1 -0.000000227 0.000001026 -0.000000828 48 1 0.000000171 0.000001063 -0.000000478 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002398 RMS 0.000000864 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 0.000000063 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 71 DE= -3.46D-11 DEPred=-3.15D-11 R= 1.10D+00 Trust test= 1.10D+00 RLast= 8.67D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 0 1 1 -1 0 0 Eigenvalues --- 0.00160 0.00267 0.00290 0.00371 0.00689 Eigenvalues --- 0.00862 0.01134 0.01363 0.01697 0.01753 Eigenvalues --- 0.01832 0.01869 0.01937 0.02112 0.02125 Eigenvalues --- 0.02183 0.02193 0.02221 0.02230 0.02237 Eigenvalues --- 0.02244 0.02257 0.02268 0.02281 0.02285 Eigenvalues --- 0.02304 0.02311 0.02317 0.02334 0.02398 Eigenvalues --- 0.02500 0.02593 0.02656 0.03761 0.04556 Eigenvalues --- 0.04803 0.05006 0.05378 0.05437 0.05602 Eigenvalues --- 0.05707 0.06006 0.06415 0.06722 0.07131 Eigenvalues --- 0.07563 0.08131 0.08259 0.09520 0.12785 Eigenvalues --- 0.15424 0.15602 0.15866 0.15923 0.15988 Eigenvalues --- 0.15999 0.16000 0.16001 0.16006 0.16011 Eigenvalues --- 0.16032 0.16112 0.16234 0.16684 0.17110 Eigenvalues --- 0.19019 0.19625 0.20906 0.22058 0.22165 Eigenvalues --- 0.22756 0.23007 0.23035 0.23749 0.24044 Eigenvalues --- 0.24466 0.24638 0.24885 0.25004 0.25013 Eigenvalues --- 0.25468 0.25701 0.25963 0.26203 0.27305 Eigenvalues --- 0.29618 0.29756 0.30595 0.30940 0.32516 Eigenvalues --- 0.33744 0.34567 0.34746 0.34990 0.35051 Eigenvalues --- 0.35135 0.35291 0.35492 0.35866 0.35951 Eigenvalues --- 0.35990 0.36023 0.36035 0.36051 0.36191 Eigenvalues --- 0.36486 0.36531 0.36702 0.37296 0.38177 Eigenvalues --- 0.39206 0.41235 0.41459 0.42813 0.42921 Eigenvalues --- 0.43375 0.44192 0.46133 0.46421 0.47173 Eigenvalues --- 0.47240 0.47520 0.47959 0.48272 0.48543 Eigenvalues --- 0.48845 0.50058 0.50808 0.52570 0.52923 Eigenvalues --- 0.53053 0.53945 0.54754 0.56124 0.60655 Eigenvalues --- 0.64649 0.68519 1.28966 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 71 70 69 68 67 66 65 64 63 62 RFO step: Lambda=-6.54447265D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.49954 0.50046 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.27545 -0.00000 0.00000 -0.00000 -0.00000 3.27545 R2 3.23734 -0.00000 0.00000 -0.00000 0.00000 3.23734 R3 2.56532 -0.00000 0.00000 -0.00000 -0.00000 2.56532 R4 2.53478 0.00000 -0.00000 0.00000 0.00000 2.53478 R5 2.65006 0.00000 -0.00000 -0.00000 -0.00000 2.65006 R6 1.83392 0.00000 -0.00000 0.00000 0.00000 1.83392 R7 2.54774 0.00000 0.00000 0.00000 0.00000 2.54775 R8 2.54093 0.00000 0.00000 -0.00000 0.00000 2.54093 R9 2.72097 0.00000 -0.00000 0.00000 0.00000 2.72097 R10 2.49165 0.00000 -0.00000 0.00000 0.00000 2.49165 R11 2.56303 -0.00000 -0.00000 -0.00000 -0.00000 2.56303 R12 2.48691 -0.00000 -0.00000 -0.00000 -0.00000 2.48691 R13 2.45779 0.00000 0.00000 0.00000 0.00000 2.45779 R14 2.60049 0.00000 -0.00000 0.00000 0.00000 2.60049 R15 2.18994 0.00000 0.00000 0.00000 0.00000 2.18994 R16 2.03545 -0.00000 -0.00000 -0.00000 -0.00000 2.03545 R17 2.03596 -0.00000 0.00000 -0.00000 -0.00000 2.03596 R18 2.92436 0.00000 0.00000 0.00000 0.00000 2.92436 R19 2.05397 -0.00000 -0.00000 0.00000 -0.00000 2.05397 R20 2.05527 0.00000 0.00000 0.00000 0.00000 2.05527 R21 2.95011 0.00000 0.00000 -0.00000 0.00000 2.95011 R22 2.86655 0.00000 0.00000 -0.00000 -0.00000 2.86655 R23 2.88940 0.00000 -0.00000 -0.00000 -0.00000 2.88940 R24 2.83308 -0.00000 -0.00000 -0.00000 -0.00000 2.83308 R25 2.06002 -0.00000 -0.00000 0.00000 -0.00000 2.06002 R26 2.05621 0.00000 -0.00000 0.00000 0.00000 2.05621 R27 2.05719 0.00000 -0.00000 0.00000 0.00000 2.05719 R28 2.05700 -0.00000 0.00000 -0.00000 0.00000 2.05700 R29 2.58350 -0.00000 -0.00000 -0.00000 -0.00000 2.58350 R30 2.03345 -0.00000 0.00000 -0.00000 -0.00000 2.03345 R31 2.77062 -0.00000 -0.00000 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0.00000 -0.00000 0.00534 D116 3.13996 -0.00000 -0.00000 0.00000 -0.00000 3.13996 D117 -0.00564 0.00000 0.00000 -0.00000 0.00000 -0.00564 D118 3.13151 0.00000 -0.00000 -0.00000 -0.00000 3.13151 D119 -3.14016 0.00000 0.00000 -0.00000 0.00000 -3.14016 D120 -0.00302 0.00000 0.00000 -0.00000 -0.00000 -0.00302 D121 3.11986 -0.00000 -0.00000 -0.00000 -0.00000 3.11986 D122 0.00151 -0.00000 0.00000 -0.00000 -0.00000 0.00151 D123 -0.01739 -0.00000 0.00000 -0.00000 -0.00000 -0.01739 D124 -3.13574 -0.00000 0.00000 -0.00000 0.00000 -3.13574 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 0.000015 0.000004 NO Predicted change in Energy=-1.688801D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901143 8.086294 6.690736 2 9 0 -1.728374 11.014373 3.034125 3 9 0 2.309246 9.219956 -0.088450 4 8 0 1.183028 8.321564 4.465793 5 7 0 1.082092 11.276539 4.991514 6 7 0 2.353291 11.065678 5.388073 7 7 0 2.189092 12.999850 4.228912 8 7 0 -0.473189 7.322531 6.508626 9 7 0 3.562750 4.012977 12.045123 10 6 0 2.973032 12.125804 4.907901 11 6 0 1.006450 12.426901 4.299483 12 6 0 0.044181 10.308588 5.234527 13 6 0 0.064051 9.132851 4.228537 14 6 0 -1.251564 8.307412 4.386440 15 6 0 -1.243523 7.077573 3.477985 16 6 0 -1.419506 7.883118 5.814508 17 6 0 -2.169782 7.365909 8.062216 18 6 0 -0.873565 7.026032 7.791394 19 6 0 2.812855 4.525960 11.325763 20 6 0 0.072007 6.389151 8.713279 21 6 0 -0.186710 6.321785 10.085618 22 6 0 0.705741 5.710516 10.944442 23 6 0 1.886736 5.156815 10.440904 24 6 0 2.159038 5.224965 9.072409 25 6 0 1.257262 5.835896 8.221088 26 6 0 0.181203 9.636756 2.802573 27 6 0 1.215636 9.197579 1.983114 28 6 0 1.303590 9.659266 0.682835 29 6 0 0.394445 10.553040 0.148339 30 6 0 -0.638784 11.002661 0.958323 31 6 0 -0.723226 10.538852 2.255418 32 1 0 4.028605 12.277138 5.059664 33 1 0 0.081363 12.794392 3.887267 34 1 0 1.035052 7.887700 5.321172 35 1 0 -2.084292 8.956764 4.115788 36 1 0 -2.728237 7.215792 8.969679 37 1 0 -1.085685 6.764912 10.490648 38 1 0 0.501081 5.664480 12.004134 39 1 0 3.072565 4.797600 8.685232 40 1 0 1.460692 5.884127 7.161724 41 1 0 1.945497 8.504576 2.369606 42 1 0 0.500687 10.889590 -0.871967 43 1 0 -1.373830 11.707983 0.599931 44 1 0 -0.910528 10.826668 5.195702 45 1 0 0.187951 9.910934 6.236566 46 1 0 -0.383968 6.452757 3.711922 47 1 0 -2.151502 6.493586 3.618072 48 1 0 -1.181170 7.376820 2.433267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829061 0.000000 3 F 8.625004 5.410432 0.000000 4 O 4.656842 4.216297 4.776673 0.000000 5 N 5.378771 3.434942 5.616180 3.003073 0.000000 6 N 6.179217 4.712079 5.779354 3.122543 1.348209 7 N 7.490934 4.551503 5.739482 4.791099 2.185591 8 N 2.551755 5.222772 7.406995 2.813235 4.511619 9 N 9.329699 12.578300 13.263013 9.037325 10.424318 10 C 7.348610 5.181654 5.817911 4.227507 2.074583 11 C 6.310961 3.328007 5.588894 4.112497 1.344604 12 C 3.966619 2.912362 5.886401 2.415820 1.439876 13 C 3.993754 2.859988 4.866710 1.402351 2.492778 14 C 2.842495 3.063290 5.791092 2.435926 3.824628 15 C 3.753263 3.991301 5.470962 2.900246 5.032948 16 C 1.733293 4.198891 7.108842 2.963857 4.295418 17 C 1.713126 6.227987 9.483277 5.008879 5.941121 18 C 2.539030 6.266512 8.776989 4.119175 5.452590 19 C 8.173691 11.466191 12.351983 8.007630 9.417461 20 C 3.976254 7.542337 9.512578 4.796846 6.225623 21 C 4.691148 8.609336 10.869262 6.120273 7.218680 22 C 6.062009 9.830002 11.688118 7.001305 8.158407 23 C 6.750511 10.111399 11.294022 6.798000 8.233732 24 C 6.282118 9.224429 9.995192 5.635817 7.378012 25 C 4.969768 7.914243 9.033657 4.504031 6.329410 26 C 5.198326 2.365994 3.613904 2.345141 2.879575 27 C 6.351734 3.615600 2.342618 2.632900 3.659287 28 C 7.499926 4.069113 1.341349 4.014318 4.607531 29 C 7.729728 3.612056 2.345132 4.923592 4.944963 30 C 6.817919 2.344418 3.600646 4.775942 4.393524 31 C 5.516376 1.357507 4.053282 3.665506 3.359997 32 H 8.261051 6.232190 6.229417 4.908824 3.112520 33 H 6.238666 2.677959 5.791924 4.642687 2.127133 34 H 4.172382 4.758486 5.715111 0.970468 3.405160 35 H 2.838189 2.351686 6.086712 3.346844 4.021722 36 H 2.445660 7.117566 10.556638 6.066772 6.843543 37 H 4.413760 8.606434 11.378493 6.623376 7.436028 38 H 6.758145 10.679556 12.733479 8.021954 9.000535 39 H 7.104837 9.676378 9.854815 5.813118 7.718950 40 H 4.908866 7.316190 8.025760 3.645029 5.825054 41 H 6.506691 4.498666 2.585754 2.238046 3.911987 42 H 8.753592 4.499093 2.583111 5.962552 5.904927 43 H 7.248946 2.555797 4.497688 5.740231 5.050119 44 H 3.702340 2.318733 6.393022 3.345339 2.052953 45 H 3.616363 3.891723 6.706949 2.579130 2.052930 46 H 4.228231 4.803663 5.417898 2.552693 5.201497 47 H 3.541178 4.577941 6.408562 3.896053 5.934569 48 H 4.646256 3.727231 4.683931 3.257781 5.184090 6 7 8 9 10 6 N 0.000000 7 N 2.260892 0.000000 8 N 4.822425 6.672090 0.000000 9 N 9.773418 11.989327 7.608860 0.000000 10 C 1.318526 1.356297 6.124556 10.821537 0.000000 11 C 2.202711 1.316014 5.755366 11.718521 2.080451 12 C 2.434902 3.585358 3.287482 9.919640 3.462243 13 C 3.212626 4.412423 2.960522 9.977626 4.228649 14 C 4.648255 5.820816 2.465670 10.013751 5.718326 15 C 5.700042 6.886225 3.136591 10.290182 6.731168 16 C 4.954243 6.458872 1.300605 8.866873 6.173873 17 C 6.426315 8.089208 2.300859 7.743877 7.684714 18 C 5.701517 7.599845 1.376120 6.844969 7.008460 19 C 8.845071 11.070735 6.467125 1.158867 9.948479 20 C 6.175044 8.263954 2.455389 5.378909 7.470344 21 C 7.143043 9.194671 3.725377 4.819616 8.395199 22 C 7.890844 10.021629 4.864662 3.500805 9.095953 23 C 7.788674 10.009668 5.071724 2.586678 8.964428 24 C 6.908401 9.160196 4.231003 3.503762 8.101067 25 C 6.047965 8.253969 2.852555 4.823023 7.313277 26 C 3.666687 4.168508 4.417997 11.335188 4.292095 27 C 4.046949 4.522001 5.181524 11.559977 4.496368 28 C 5.021865 4.951593 6.523581 12.887434 5.169335 29 C 5.617356 5.085147 7.186253 13.940734 5.637032 30 C 5.345948 4.762604 6.661579 13.763201 5.468622 31 C 4.422220 4.293342 5.338260 12.521780 4.818341 32 H 2.093362 2.143891 6.849363 10.830974 1.077111 33 H 3.225294 2.145101 6.092644 12.481343 3.138543 34 H 3.441188 5.353402 2.001063 8.161755 4.678470 35 H 5.075271 5.883975 3.315425 10.918080 6.020531 36 H 7.312418 8.950437 3.339673 7.700188 8.550481 37 H 7.507291 9.423797 4.067258 5.621164 8.739531 38 H 8.739331 10.821789 5.822281 3.478930 9.910388 39 H 7.118808 9.376364 4.866751 3.484937 8.245042 40 H 5.548967 7.730812 2.497086 5.636261 6.806278 41 H 3.979533 4.870712 4.937485 10.789142 4.540051 42 H 6.530792 5.772597 8.255029 14.950426 6.406839 43 H 6.101663 5.247175 7.413233 14.648391 6.134199 44 H 3.278208 3.907051 3.767494 10.646651 4.105195 45 H 2.596550 4.192450 2.685321 8.939491 3.798378 46 H 5.619708 7.053534 2.930191 9.537890 6.699499 47 H 6.658084 7.845084 3.443717 10.479565 7.723107 48 H 5.901776 6.797166 4.136754 11.234233 6.777467 11 12 13 14 15 11 C 0.000000 12 C 2.507492 0.000000 13 C 3.426940 1.547503 0.000000 14 C 4.698550 2.530397 1.561129 0.000000 15 C 5.861104 3.896547 2.548969 1.529006 0.000000 16 C 5.369034 2.891654 2.505608 1.499202 2.477743 17 C 7.061179 4.642932 4.775896 3.903956 4.685751 18 C 6.700544 4.260869 4.244026 3.657667 4.329552 19 C 10.726443 8.843501 8.896628 8.886680 9.195246 20 C 7.537189 5.240657 5.257458 4.914581 5.441769 21 C 8.495613 6.283391 6.501567 6.128398 6.734158 22 C 9.452816 7.360914 7.564887 7.319993 7.836865 23 C 9.557516 7.552625 7.597667 7.512105 7.872108 24 C 8.716488 6.711571 6.566859 6.564449 6.804936 25 C 7.673542 5.513265 5.313579 5.206450 5.503881 26 C 3.272107 2.526763 1.516911 2.515673 3.005901 27 C 3.979680 3.630198 2.524335 3.557450 3.574427 28 C 4.563797 4.767140 3.792832 4.698193 4.578841 29 C 4.595422 5.104092 4.332911 5.070867 5.084128 30 C 3.987305 4.385669 3.832032 4.403618 4.703267 31 C 3.276387 3.084967 2.547517 3.130451 3.707537 32 H 3.119893 4.447628 5.127865 6.640191 7.571824 33 H 1.077384 2.827669 3.677451 4.707319 5.882588 34 H 4.652850 2.617256 1.920181 2.505692 3.040649 35 H 4.650622 2.758515 2.158494 1.090113 2.155236 36 H 7.931852 5.585969 5.826698 4.937436 5.690534 37 H 8.646714 6.439025 6.792868 6.298267 7.021404 38 H 10.263888 8.222171 8.525286 8.251431 8.816785 39 H 9.039351 7.172828 6.907075 7.035373 7.137388 40 H 7.155882 5.029557 4.594387 4.575023 4.723031 41 H 4.471115 3.882941 2.718491 3.785194 3.665336 42 H 5.418765 6.151034 5.412202 6.114644 6.041178 43 H 4.457495 5.044655 4.676066 5.090824 5.453519 44 H 2.653066 1.086915 2.180419 2.667932 4.137288 45 H 3.279073 1.087603 2.157068 2.840149 4.205570 46 H 6.161890 4.167622 2.765957 2.155793 1.088097 47 H 6.755828 4.689156 3.499580 2.165697 1.088619 48 H 5.811348 4.236013 2.803072 2.164681 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.425410 0.000000 18 C 2.222775 1.367128 0.000000 19 C 7.717339 6.598692 5.686108 0.000000 20 C 3.586004 2.530526 1.466151 4.220047 0.000000 21 C 4.711680 3.019425 2.496237 3.709493 1.398137 22 C 5.962642 4.395019 3.763841 2.447143 2.416661 23 C 6.306149 5.195537 4.258303 1.427813 2.792236 24 C 5.521383 4.933844 3.752536 2.448201 2.416609 25 C 4.140994 3.756436 2.478202 3.711443 1.397559 26 C 3.835266 6.192553 5.728591 10.280593 6.745021 27 C 4.832324 7.195245 6.543432 10.566940 7.381754 28 C 6.074867 8.472252 7.887049 11.912205 8.757767 29 C 6.521071 8.908564 8.512575 12.927073 9.528911 30 C 5.824397 8.126205 7.909460 12.702176 9.051467 31 C 4.494980 6.773403 6.558166 11.442461 7.717279 32 H 7.039823 8.459047 7.685553 10.041056 7.979471 33 H 5.485205 7.208764 7.030510 11.452477 8.019825 34 H 2.503648 4.249300 3.238408 7.107531 3.831383 35 H 2.116673 4.255869 4.324773 9.777414 5.690272 36 H 3.480404 1.076056 2.205487 6.594698 2.930946 37 H 4.819555 2.726490 2.720138 4.572629 2.154179 38 H 6.849999 5.056392 4.635802 2.664716 3.396907 39 H 6.159560 5.870824 4.619178 2.667142 3.396641 40 H 3.755861 4.023296 2.673797 4.583905 2.142620 41 H 4.855595 7.116030 6.287208 9.838417 6.944579 42 H 7.578585 9.968317 9.584856 13.950861 10.597862 43 H 6.467108 8.670227 8.595817 13.570309 9.808509 44 H 3.050650 4.666848 4.602588 9.546735 5.747198 45 H 2.621848 3.920338 3.444846 7.860534 4.307030 46 H 2.745749 4.790411 4.148547 8.479552 5.022503 47 H 2.700175 4.528984 4.396957 9.376828 5.560219 48 H 3.427234 5.715115 5.378401 10.156581 6.479545 21 22 23 24 25 21 C 0.000000 22 C 1.381194 0.000000 23 C 2.404696 1.398172 0.000000 24 C 2.780673 2.419161 1.396987 0.000000 25 C 2.407824 2.781466 2.405197 1.382456 0.000000 26 C 8.010440 9.054310 9.017917 7.917486 6.705576 27 C 8.711334 9.629382 9.397466 8.181062 7.086252 28 C 10.088216 11.011386 10.762529 9.527842 8.452548 29 C 10.816228 11.836502 11.716787 10.542353 9.389632 30 C 10.267545 11.381437 11.422413 10.346399 9.112530 31 C 8.909744 10.042605 10.138068 9.111323 7.850436 32 H 8.859758 9.422980 9.178472 8.326496 7.691849 33 H 8.965827 10.018726 10.224584 9.407372 8.281631 34 H 5.161854 6.039018 5.864705 4.735534 3.559325 35 H 6.795793 8.059338 8.379485 7.516666 6.144859 36 H 2.916150 4.237659 5.263257 5.278201 4.283539 37 H 1.081002 2.127648 3.379902 3.861484 3.391662 38 H 2.141451 1.080256 2.149756 3.396617 3.861688 39 H 3.860971 3.396955 2.148863 1.080315 2.142152 40 H 3.384470 3.861224 3.385782 2.138434 1.079798 41 H 8.297453 9.103383 8.738239 7.465187 6.468026 42 H 11.891427 12.903192 12.758013 11.564114 10.430526 43 H 10.972632 12.136851 12.263518 11.238041 9.974272 44 H 6.687986 7.863545 8.214869 7.471959 6.225759 45 H 5.276131 6.330538 6.569930 5.821125 4.657004 46 H 6.378093 7.351716 7.219056 6.058810 4.838050 47 H 6.761588 7.902704 8.040234 7.066820 5.765412 48 H 7.788487 8.875647 8.857919 7.737292 6.466782 26 27 28 29 30 26 C 0.000000 27 C 1.390843 0.000000 28 C 2.398656 1.382612 0.000000 29 C 2.816027 2.424465 1.382412 0.000000 30 C 2.437074 2.783414 2.377692 1.387731 0.000000 31 C 1.389658 2.373258 2.711950 2.385199 1.380110 32 H 5.183491 5.182822 5.782352 6.348287 6.342697 33 H 3.340238 4.224860 4.646637 4.370499 3.508222 34 H 3.183017 3.590408 4.972397 5.854282 5.615973 35 H 2.705437 3.936473 4.874056 4.942964 4.030481 36 H 7.235959 8.264001 9.534043 9.935010 9.104285 37 H 8.304155 9.142871 10.501386 11.113238 10.441430 38 H 10.027464 10.649612 12.032213 12.824558 12.320934 39 H 8.147581 8.229604 9.529083 10.638419 10.582155 40 H 5.892496 6.152805 7.500157 8.492538 8.312001 41 H 2.140567 1.078112 2.142557 3.396468 3.861432 42 H 3.895370 3.394929 2.139103 1.079619 2.158967 43 H 3.399962 3.862728 3.372343 2.159775 1.079916 44 H 2.887012 4.182730 5.160535 5.220508 4.249729 45 H 3.444928 4.433607 5.670266 6.125476 5.453000 46 H 3.359194 3.616844 4.722809 5.487930 5.324365 47 H 3.998258 4.617606 5.529449 5.916085 5.449251 48 H 2.664537 3.043432 3.801000 4.218036 3.951754 31 32 33 34 35 31 C 0.000000 32 H 5.784923 0.000000 33 H 2.897888 4.150035 0.000000 34 H 4.418031 5.319483 5.200118 0.000000 35 H 2.795797 7.020207 4.412445 3.510863 0.000000 36 H 7.755262 9.303781 8.052673 5.284450 5.196721 37 H 9.066036 9.275569 9.017831 5.699268 6.814710 38 H 10.967949 10.217452 10.811815 7.063273 8.930247 39 H 9.418732 8.366734 9.793694 5.001707 8.048083 40 H 7.106884 7.203014 7.770223 2.753744 5.593365 41 H 3.357589 5.080155 4.917398 3.149792 4.415068 42 H 3.376613 7.039584 5.143385 6.903033 5.941013 43 H 2.128565 7.028476 3.755589 6.533559 4.520533 44 H 2.960269 5.149506 2.562770 3.526834 2.457738 45 H 4.132077 4.662043 3.720873 2.376762 3.251343 46 H 4.351170 7.430385 6.361102 2.581157 3.053565 47 H 4.501219 8.586115 6.690164 3.872755 2.513858 48 H 3.199967 7.619241 5.749625 3.675954 2.478453 36 37 38 39 40 36 H 0.000000 37 H 2.283554 0.000000 38 H 4.694996 2.453450 0.000000 39 H 6.291095 4.941749 4.287088 0.000000 40 H 4.752806 4.282704 4.941461 2.469768 0.000000 41 H 8.189366 8.841143 10.147740 7.409391 5.483263 42 H 10.990029 12.191742 13.895890 11.621831 9.514013 43 H 9.595149 11.060889 13.042051 11.528049 9.220029 44 H 5.530406 6.675702 8.659999 8.024432 5.823799 45 H 4.820565 5.442133 7.169050 6.361065 4.323304 46 H 5.807050 6.822095 8.376484 6.278613 3.953131 47 H 5.430829 6.960020 8.834572 7.472841 5.096749 48 H 6.718931 8.081147 9.867299 7.989600 5.618351 41 42 43 44 45 41 H 0.000000 42 H 4.275929 0.000000 43 H 4.940800 2.519933 0.000000 44 H 4.640669 6.229935 4.702391 0.000000 45 H 4.474392 7.182396 6.118840 1.768791 0.000000 46 H 3.382039 6.440508 6.187222 4.648652 4.319712 47 H 4.731612 6.820514 6.074857 4.775409 4.899777 48 H 3.324445 5.108108 4.707145 4.427838 4.770881 46 47 48 46 H 0.000000 47 H 1.770494 0.000000 48 H 1.767592 1.767883 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393426 0.0703518 0.0656439 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.7057169047 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.6658943514 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65150.chk" B after Tr= 0.000011 0.000004 -0.000006 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 1364 822. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2388 617. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54787844 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 -0.000000330 0.000000526 -0.000000578 2 9 0.000000953 0.000001066 0.000000272 3 9 0.000001001 0.000000763 0.000000462 4 8 0.000000107 0.000000021 0.000000068 5 7 0.000000773 -0.000000114 0.000000758 6 7 0.000000596 -0.000000431 0.000000835 7 7 0.000001373 -0.000000130 0.000001288 8 7 -0.000000472 0.000000006 -0.000000470 9 7 -0.000002182 -0.000002233 -0.000000597 10 6 0.000000965 -0.000000576 0.000001230 11 6 0.000001126 0.000000047 0.000000993 12 6 0.000000477 0.000000130 0.000000381 13 6 0.000000318 0.000000365 0.000000105 14 6 0.000000103 0.000000607 -0.000000287 15 6 -0.000000036 0.000000838 -0.000000563 16 6 -0.000000102 0.000000302 -0.000000303 17 6 -0.000000748 0.000000050 -0.000000634 18 6 -0.000000718 -0.000000182 -0.000000659 19 6 -0.000001852 -0.000001944 -0.000000511 20 6 -0.000001029 -0.000000665 -0.000000537 21 6 -0.000001247 -0.000000942 -0.000000434 22 6 -0.000001424 -0.000001388 -0.000000605 23 6 -0.000001586 -0.000001505 -0.000000496 24 6 -0.000001346 -0.000001276 -0.000000341 25 6 -0.000000987 -0.000000881 -0.000000532 26 6 0.000000708 0.000000598 0.000000253 27 6 0.000000700 0.000000564 0.000000262 28 6 0.000000984 0.000000840 0.000000422 29 6 0.000001323 0.000001163 0.000000463 30 6 0.000001304 0.000001261 0.000000372 31 6 0.000000992 0.000000989 0.000000305 32 1 0.000000987 -0.000000814 0.000001400 33 1 0.000001256 0.000000432 0.000000899 34 1 -0.000000140 -0.000000145 -0.000000036 35 1 0.000000301 0.000000911 -0.000000272 36 1 -0.000000879 -0.000000039 -0.000000726 37 1 -0.000001232 -0.000000786 -0.000000623 38 1 -0.000001716 -0.000001520 -0.000000655 39 1 -0.000001422 -0.000001372 -0.000000439 40 1 -0.000000917 -0.000000636 -0.000000435 41 1 0.000000459 0.000000300 0.000000237 42 1 0.000001536 0.000001386 0.000000565 43 1 0.000001513 0.000001525 0.000000460 44 1 0.000000614 0.000000376 0.000000332 45 1 0.000000221 -0.000000144 0.000000272 46 1 -0.000000261 0.000000580 -0.000000578 47 1 -0.000000233 0.000001020 -0.000000832 48 1 0.000000168 0.000001059 -0.000000491 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002233 RMS 0.000000860 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000117 RMS 0.000000032 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 72 DE= -2.05D-11 DEPred=-1.69D-11 R= 1.21D+00 Trust test= 1.21D+00 RLast= 4.39D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 0 1 1 -1 0 0 Eigenvalues --- 0.00164 0.00180 0.00300 0.00369 0.00696 Eigenvalues --- 0.00869 0.01130 0.01357 0.01698 0.01763 Eigenvalues --- 0.01837 0.01869 0.01938 0.02111 0.02125 Eigenvalues --- 0.02183 0.02193 0.02221 0.02230 0.02237 Eigenvalues --- 0.02245 0.02257 0.02267 0.02281 0.02286 Eigenvalues --- 0.02302 0.02311 0.02317 0.02334 0.02398 Eigenvalues --- 0.02501 0.02593 0.02657 0.03772 0.04556 Eigenvalues --- 0.04909 0.05015 0.05387 0.05454 0.05602 Eigenvalues --- 0.05706 0.05996 0.06455 0.06737 0.07298 Eigenvalues --- 0.07673 0.08149 0.08342 0.09528 0.12788 Eigenvalues --- 0.15524 0.15627 0.15871 0.15923 0.15991 Eigenvalues --- 0.15999 0.16001 0.16002 0.16006 0.16014 Eigenvalues --- 0.16033 0.16117 0.16241 0.16695 0.17136 Eigenvalues --- 0.19031 0.19613 0.20903 0.22057 0.22234 Eigenvalues --- 0.22708 0.23017 0.23124 0.23754 0.24074 Eigenvalues --- 0.24471 0.24640 0.24892 0.25003 0.25017 Eigenvalues --- 0.25468 0.25797 0.26019 0.26235 0.27311 Eigenvalues --- 0.29662 0.29825 0.30602 0.30987 0.32506 Eigenvalues --- 0.33739 0.34618 0.34747 0.34987 0.35052 Eigenvalues --- 0.35133 0.35284 0.35498 0.35869 0.35950 Eigenvalues --- 0.35992 0.36022 0.36034 0.36056 0.36191 Eigenvalues --- 0.36483 0.36531 0.36689 0.37302 0.38190 Eigenvalues --- 0.39238 0.41284 0.41433 0.42774 0.42929 Eigenvalues --- 0.43459 0.44229 0.46130 0.46434 0.47172 Eigenvalues --- 0.47249 0.47522 0.47968 0.48284 0.48557 Eigenvalues --- 0.48848 0.50186 0.50786 0.52629 0.52901 Eigenvalues --- 0.53076 0.53930 0.54776 0.56161 0.60704 Eigenvalues --- 0.64799 0.68673 1.29051 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 72 71 70 69 68 67 66 65 64 63 RFO step: Lambda=-2.03535527D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.63808 0.36192 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000556 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27545 0.00000 0.00000 -0.00000 0.00000 3.27545 R2 3.23734 -0.00000 -0.00000 -0.00000 -0.00000 3.23734 R3 2.56532 0.00000 0.00000 0.00000 0.00000 2.56532 R4 2.53478 -0.00000 -0.00000 -0.00000 -0.00000 2.53478 R5 2.65006 -0.00000 0.00000 0.00000 0.00000 2.65006 R6 1.83392 0.00000 -0.00000 0.00000 0.00000 1.83392 R7 2.54775 -0.00000 -0.00000 0.00000 0.00000 2.54775 R8 2.54093 0.00000 -0.00000 0.00000 0.00000 2.54093 R9 2.72097 0.00000 -0.00000 0.00000 0.00000 2.72097 R10 2.49165 -0.00000 -0.00000 0.00000 -0.00000 2.49165 R11 2.56303 -0.00000 0.00000 -0.00000 -0.00000 2.56303 R12 2.48691 0.00000 0.00000 -0.00000 0.00000 2.48691 R13 2.45779 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3.14038 D97 0.00048 0.00000 0.00000 -0.00000 0.00000 0.00048 D98 -3.13370 -0.00000 0.00000 0.00000 0.00000 -3.13370 D99 3.13956 0.00000 0.00000 -0.00000 0.00000 3.13956 D100 0.00539 -0.00000 0.00000 -0.00000 0.00000 0.00539 D101 3.13400 -0.00000 -0.00000 -0.00000 -0.00000 3.13400 D102 -0.01415 -0.00000 -0.00000 -0.00000 -0.00000 -0.01415 D103 -0.00351 -0.00000 0.00000 -0.00000 -0.00000 -0.00351 D104 3.13152 0.00000 0.00000 0.00000 0.00000 3.13152 D105 0.03077 0.00000 0.00000 0.00000 0.00000 0.03077 D106 -3.13430 0.00000 0.00000 0.00000 0.00000 -3.13430 D107 -3.11498 -0.00000 -0.00000 -0.00000 -0.00000 -3.11498 D108 0.00313 0.00000 -0.00000 0.00000 0.00000 0.00313 D109 -3.14026 0.00000 0.00000 -0.00000 0.00000 -3.14026 D110 -0.00066 0.00000 -0.00000 0.00000 -0.00000 -0.00066 D111 0.00795 -0.00000 -0.00000 -0.00000 -0.00000 0.00795 D112 -3.13564 -0.00000 -0.00000 -0.00000 -0.00000 -3.13564 D113 -3.13826 -0.00000 -0.00000 0.00000 0.00000 -3.13826 D114 -0.00363 -0.00000 -0.00000 0.00000 0.00000 -0.00363 D115 0.00534 0.00000 0.00000 0.00000 0.00000 0.00534 D116 3.13996 0.00000 0.00000 0.00000 0.00000 3.13996 D117 -0.00564 -0.00000 -0.00000 -0.00000 -0.00000 -0.00564 D118 3.13151 -0.00000 0.00000 0.00000 0.00000 3.13151 D119 -3.14016 -0.00000 -0.00000 -0.00000 -0.00000 -3.14016 D120 -0.00302 -0.00000 0.00000 0.00000 0.00000 -0.00302 D121 3.11986 0.00000 0.00000 0.00000 0.00000 3.11986 D122 0.00151 0.00000 0.00000 -0.00000 0.00000 0.00151 D123 -0.01739 0.00000 0.00000 0.00000 0.00000 -0.01739 D124 -3.13574 -0.00000 -0.00000 -0.00000 -0.00000 -3.13574 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000034 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-3.790766D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901144 8.086293 6.690736 2 9 0 -1.728374 11.014375 3.034124 3 9 0 2.309243 9.219952 -0.088451 4 8 0 1.183028 8.321564 4.465793 5 7 0 1.082094 11.276539 4.991513 6 7 0 2.353292 11.065677 5.388075 7 7 0 2.189098 12.999846 4.228911 8 7 0 -0.473190 7.322533 6.508627 9 7 0 3.562752 4.012979 12.045122 10 6 0 2.973035 12.125801 4.907903 11 6 0 1.006454 12.426900 4.299481 12 6 0 0.044182 10.308589 5.234526 13 6 0 0.064050 9.132852 4.228538 14 6 0 -1.251565 8.307414 4.386441 15 6 0 -1.243525 7.077575 3.477986 16 6 0 -1.419506 7.883120 5.814509 17 6 0 -2.169783 7.365908 8.062216 18 6 0 -0.873566 7.026032 7.791394 19 6 0 2.812857 4.525962 11.325763 20 6 0 0.072007 6.389151 8.713280 21 6 0 -0.186714 6.321776 10.085617 22 6 0 0.705737 5.710507 10.944441 23 6 0 1.886737 5.156816 10.440904 24 6 0 2.159043 5.224976 9.072410 25 6 0 1.257266 5.835905 8.221089 26 6 0 0.181202 9.636756 2.802573 27 6 0 1.215635 9.197577 1.983113 28 6 0 1.303588 9.659264 0.682835 29 6 0 0.394444 10.553038 0.148338 30 6 0 -0.638784 11.002660 0.958322 31 6 0 -0.723227 10.538853 2.255418 32 1 0 4.028609 12.277133 5.059668 33 1 0 0.081369 12.794391 3.887262 34 1 0 1.035051 7.887702 5.321173 35 1 0 -2.084293 8.956766 4.115790 36 1 0 -2.728239 7.215790 8.969679 37 1 0 -1.085693 6.764895 10.490646 38 1 0 0.501074 5.664464 12.004132 39 1 0 3.072574 4.797617 8.685234 40 1 0 1.460700 5.884144 7.161726 41 1 0 1.945495 8.504575 2.369606 42 1 0 0.500685 10.889587 -0.871968 43 1 0 -1.373831 11.707983 0.599930 44 1 0 -0.910527 10.826671 5.195701 45 1 0 0.187950 9.910935 6.236566 46 1 0 -0.383971 6.452758 3.711922 47 1 0 -2.151504 6.493588 3.618074 48 1 0 -1.181174 7.376822 2.433268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829064 0.000000 3 F 8.625004 5.410432 0.000000 4 O 4.656842 4.216297 4.776673 0.000000 5 N 5.378774 3.434943 5.616180 3.003072 0.000000 6 N 6.179219 4.712081 5.779358 3.122543 1.348209 7 N 7.490938 4.551505 5.739482 4.791097 2.185591 8 N 2.551755 5.222772 7.406995 2.813235 4.511618 9 N 9.329699 12.578300 13.263011 9.037324 10.424316 10 C 7.348612 5.181656 5.817914 4.227506 2.074583 11 C 6.310966 3.328008 5.588892 4.112495 1.344604 12 C 3.966622 2.912362 5.886401 2.415820 1.439876 13 C 3.993755 2.859989 4.866710 1.402351 2.492778 14 C 2.842495 3.063290 5.791092 2.435926 3.824628 15 C 3.753262 3.991301 5.470961 2.900247 5.032948 16 C 1.733293 4.198892 7.108841 2.963857 4.295418 17 C 1.713126 6.227990 9.483276 5.008880 5.941124 18 C 2.539030 6.266513 8.776988 4.119175 5.452591 19 C 8.173692 11.466191 12.351982 8.007629 9.417460 20 C 3.976255 7.542338 9.512577 4.796846 6.225623 21 C 4.691148 8.609340 10.869264 6.120275 7.218687 22 C 6.062009 9.830005 11.688119 7.001307 8.158412 23 C 6.750511 10.111400 11.294021 6.797999 8.233730 24 C 6.282118 9.224427 9.995188 5.635814 7.378005 25 C 4.969769 7.914240 9.033653 4.504027 6.329403 26 C 5.198327 2.365994 3.613904 2.345141 2.879576 27 C 6.351734 3.615600 2.342618 2.632899 3.659287 28 C 7.499926 4.069114 1.341349 4.014318 4.607532 29 C 7.729728 3.612056 2.345132 4.923592 4.944964 30 C 6.817920 2.344418 3.600646 4.775942 4.393525 31 C 5.516377 1.357507 4.053282 3.665506 3.359998 32 H 8.261053 6.232193 6.229422 4.908823 3.112520 33 H 6.238672 2.677960 5.791919 4.642685 2.127133 34 H 4.172382 4.758486 5.715110 0.970468 3.405159 35 H 2.838189 2.351687 6.086712 3.346845 4.021722 36 H 2.445660 7.117568 10.556638 6.066773 6.843546 37 H 4.413760 8.606441 11.378497 6.623381 7.436040 38 H 6.758145 10.679561 12.733481 8.021957 9.000544 39 H 7.104837 9.676373 9.854809 5.813112 7.718938 40 H 4.908867 7.316184 8.025753 3.645021 5.825040 41 H 6.506691 4.498666 2.585754 2.238046 3.911987 42 H 8.753593 4.499093 2.583111 5.962552 5.904929 43 H 7.248948 2.555797 4.497688 5.740231 5.050121 44 H 3.702344 2.318732 6.393022 3.345339 2.052953 45 H 3.616365 3.891723 6.706950 2.579131 2.052930 46 H 4.228230 4.803662 5.417896 2.552693 5.201496 47 H 3.541175 4.577941 6.408561 3.896053 5.934569 48 H 4.646255 3.727230 4.683930 3.257782 5.184091 6 7 8 9 10 6 N 0.000000 7 N 2.260892 0.000000 8 N 4.822422 6.672088 0.000000 9 N 9.773414 11.989323 7.608860 0.000000 10 C 1.318526 1.356297 6.124554 10.821532 0.000000 11 C 2.202711 1.316014 5.755365 11.718519 2.080451 12 C 2.434902 3.585358 3.287482 9.919640 3.462243 13 C 3.212626 4.412423 2.960521 9.977625 4.228650 14 C 4.648255 5.820816 2.465670 10.013751 5.718326 15 C 5.700043 6.886225 3.136591 10.290183 6.731169 16 C 4.954243 6.458873 1.300605 8.866873 6.173872 17 C 6.426315 8.089211 2.300859 7.743877 7.684716 18 C 5.701516 7.599846 1.376120 6.844969 7.008460 19 C 8.845067 11.070732 6.467125 1.158867 9.948475 20 C 6.175042 8.263954 2.455389 5.378910 7.470342 21 C 7.143047 9.194678 3.725378 4.819616 8.395204 22 C 7.890848 10.021635 4.864662 3.500805 9.095957 23 C 7.788671 10.009666 5.071724 2.586678 8.964424 24 C 6.908390 9.160186 4.231003 3.503762 8.101056 25 C 6.047954 8.253960 2.852554 4.823023 7.313266 26 C 3.666689 4.168509 4.417996 11.335187 4.292097 27 C 4.046952 4.522000 5.181524 11.559976 4.496370 28 C 5.021868 4.951594 6.523581 12.887433 5.169338 29 C 5.617360 5.085149 7.186253 13.940733 5.637036 30 C 5.345952 4.762607 6.661579 13.763200 5.468626 31 C 4.422223 4.293344 5.338260 12.521779 4.818344 32 H 2.093362 2.143891 6.849360 10.830967 1.077111 33 H 3.225294 2.145101 6.092644 12.481342 3.138543 34 H 3.441186 5.353399 2.001063 8.161755 4.678468 35 H 5.075271 5.883976 3.315425 10.918080 6.020531 36 H 7.312419 8.950441 3.339673 7.700189 8.550483 37 H 7.507302 9.423811 4.067260 5.621164 8.739543 38 H 8.739338 10.821798 5.822281 3.478930 9.910396 39 H 7.118791 9.376348 4.866750 3.484937 8.245023 40 H 5.548949 7.730795 2.497085 5.636261 6.806259 41 H 3.979535 4.870711 4.937484 10.789141 4.540052 42 H 6.530796 5.772599 8.255028 14.950425 6.406844 43 H 6.101666 5.247178 7.413233 14.648391 6.134203 44 H 3.278208 3.907052 3.767495 10.646652 4.105195 45 H 2.596549 4.192450 2.685321 8.939491 3.798378 46 H 5.619708 7.053533 2.930193 9.537891 6.699498 47 H 6.658084 7.845084 3.443717 10.479565 7.723107 48 H 5.901778 6.797166 4.136755 11.234234 6.777468 11 12 13 14 15 11 C 0.000000 12 C 2.507493 0.000000 13 C 3.426939 1.547503 0.000000 14 C 4.698551 2.530397 1.561129 0.000000 15 C 5.861104 3.896547 2.548969 1.529006 0.000000 16 C 5.369035 2.891654 2.505608 1.499202 2.477743 17 C 7.061183 4.642935 4.775897 3.903956 4.685750 18 C 6.700546 4.260870 4.244027 3.657667 4.329552 19 C 10.726442 8.843501 8.896627 8.886680 9.195247 20 C 7.537189 5.240658 5.257458 4.914581 5.441769 21 C 8.495620 6.283397 6.501570 6.128398 6.734157 22 C 9.452822 7.360919 7.564890 7.319993 7.836864 23 C 9.557515 7.552625 7.597667 7.512105 7.872108 24 C 8.716481 6.711566 6.566856 6.564448 6.804938 25 C 7.673534 5.513260 5.313576 5.206449 5.503883 26 C 3.272106 2.526763 1.516911 2.515673 3.005901 27 C 3.979678 3.630198 2.524335 3.557450 3.574426 28 C 4.563795 4.767140 3.792832 4.698192 4.578840 29 C 4.595422 5.104092 4.332911 5.070867 5.084127 30 C 3.987306 4.385669 3.832032 4.403618 4.703266 31 C 3.276387 3.084968 2.547517 3.130451 3.707536 32 H 3.119893 4.447628 5.127866 6.640191 7.571824 33 H 1.077384 2.827669 3.677450 4.707319 5.882587 34 H 4.652848 2.617256 1.920181 2.505692 3.040650 35 H 4.650623 2.758515 2.158494 1.090113 2.155236 36 H 7.931857 5.585972 5.826699 4.937436 5.690533 37 H 8.646728 6.439036 6.792874 6.298269 7.021402 38 H 10.263898 8.222178 8.525290 8.251432 8.816784 39 H 9.039338 7.172820 6.907070 7.035372 7.137391 40 H 7.155868 5.029547 4.594380 4.575022 4.723034 41 H 4.471113 3.882941 2.718491 3.785193 3.665336 42 H 5.418765 6.151035 5.412202 6.114644 6.041176 43 H 4.457496 5.044655 4.676066 5.090824 5.453518 44 H 2.653067 1.086915 2.180419 2.667932 4.137288 45 H 3.279074 1.087603 2.157068 2.840149 4.205569 46 H 6.161889 4.167622 2.765957 2.155793 1.088097 47 H 6.755828 4.689156 3.499580 2.165697 1.088619 48 H 5.811347 4.236013 2.803073 2.164681 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.425410 0.000000 18 C 2.222775 1.367128 0.000000 19 C 7.717339 6.598692 5.686108 0.000000 20 C 3.586004 2.530526 1.466151 4.220047 0.000000 21 C 4.711681 3.019425 2.496237 3.709493 1.398137 22 C 5.962642 4.395018 3.763842 2.447143 2.416661 23 C 6.306149 5.195537 4.258303 1.427813 2.792236 24 C 5.521383 4.933845 3.752536 2.448201 2.416609 25 C 4.140993 3.756437 2.478202 3.711443 1.397559 26 C 3.835266 6.192554 5.728591 10.280593 6.745022 27 C 4.832324 7.195245 6.543432 10.566939 7.381753 28 C 6.074867 8.472252 7.887048 11.912204 8.757767 29 C 6.521071 8.908565 8.512575 12.927072 9.528911 30 C 5.824397 8.126206 7.909461 12.702176 9.051467 31 C 4.494981 6.773404 6.558166 11.442461 7.717279 32 H 7.039822 8.459048 7.685552 10.041049 7.979468 33 H 5.485206 7.208769 7.030513 11.452477 8.019827 34 H 2.503648 4.249300 3.238408 7.107530 3.831383 35 H 2.116673 4.255869 4.324773 9.777414 5.690272 36 H 3.480403 1.076056 2.205487 6.594699 2.930947 37 H 4.819556 2.726489 2.720138 4.572629 2.154179 38 H 6.850000 5.056391 4.635802 2.664716 3.396907 39 H 6.159559 5.870824 4.619178 2.667142 3.396641 40 H 3.755860 4.023297 2.673797 4.583905 2.142620 41 H 4.855594 7.116030 6.287208 9.838415 6.944578 42 H 7.578585 9.968318 9.584856 13.950860 10.597861 43 H 6.467109 8.670229 8.595818 13.570308 9.808510 44 H 3.050652 4.666853 4.602591 9.546737 5.747200 45 H 2.621848 3.920341 3.444848 7.860535 4.307031 46 H 2.745749 4.790410 4.148547 8.479553 5.022504 47 H 2.700175 4.528981 4.396956 9.376828 5.560218 48 H 3.427234 5.715114 5.378401 10.156582 6.479545 21 22 23 24 25 21 C 0.000000 22 C 1.381194 0.000000 23 C 2.404696 1.398172 0.000000 24 C 2.780673 2.419161 1.396987 0.000000 25 C 2.407824 2.781466 2.405197 1.382456 0.000000 26 C 8.010443 9.054313 9.017917 7.917482 6.705572 27 C 8.711337 9.629384 9.397465 8.181058 7.086248 28 C 10.088218 11.011388 10.762529 9.527838 8.452544 29 C 10.816231 11.836505 11.716786 10.542349 9.389628 30 C 10.267549 11.381440 11.422413 10.346396 9.112527 31 C 8.909748 10.042608 10.138068 9.111320 7.850433 32 H 8.859763 9.422983 9.178466 8.326482 7.691836 33 H 8.965836 10.018733 10.224584 9.407366 8.281625 34 H 5.161857 6.039020 5.864704 4.735531 3.559321 35 H 6.795794 8.059339 8.379485 7.516665 6.144858 36 H 2.916149 4.237658 5.263258 5.278203 4.283540 37 H 1.081002 2.127648 3.379902 3.861484 3.391662 38 H 2.141451 1.080256 2.149756 3.396617 3.861688 39 H 3.860971 3.396955 2.148863 1.080315 2.142152 40 H 3.384470 3.861224 3.385782 2.138434 1.079798 41 H 8.297455 9.103384 8.738237 7.465183 6.468022 42 H 11.891429 12.903194 12.758013 11.564110 10.430523 43 H 10.972636 12.136854 12.263518 11.238038 9.974269 44 H 6.687994 7.863552 8.214870 7.471956 6.225756 45 H 5.276138 6.330544 6.569931 5.821120 4.656999 46 H 6.378092 7.351716 7.219057 6.058813 4.838053 47 H 6.761585 7.902701 8.040234 7.066823 5.765415 48 H 7.788487 8.875647 8.857920 7.737294 6.466784 26 27 28 29 30 26 C 0.000000 27 C 1.390843 0.000000 28 C 2.398655 1.382612 0.000000 29 C 2.816027 2.424465 1.382412 0.000000 30 C 2.437074 2.783414 2.377692 1.387731 0.000000 31 C 1.389658 2.373258 2.711950 2.385199 1.380110 32 H 5.183494 5.182825 5.782356 6.348293 6.342702 33 H 3.340236 4.224856 4.646633 4.370496 3.508220 34 H 3.183017 3.590407 4.972396 5.854282 5.615973 35 H 2.705438 3.936473 4.874056 4.942964 4.030481 36 H 7.235960 8.264001 9.534043 9.935010 9.104287 37 H 8.304161 9.142875 10.501391 11.113243 10.441436 38 H 10.027468 10.649615 12.032217 12.824562 12.320939 39 H 8.147576 8.229598 9.529077 10.638413 10.582150 40 H 5.892489 6.152798 7.500150 8.492531 8.311995 41 H 2.140567 1.078112 2.142557 3.396468 3.861432 42 H 3.895370 3.394929 2.139103 1.079619 2.158967 43 H 3.399962 3.862728 3.372343 2.159775 1.079916 44 H 2.887011 4.182730 5.160534 5.220508 4.249729 45 H 3.444928 4.433607 5.670266 6.125476 5.453000 46 H 3.359193 3.616842 4.722807 5.487928 5.324364 47 H 3.998258 4.617605 5.529448 5.916084 5.449251 48 H 2.664536 3.043432 3.801000 4.218035 3.951753 31 32 33 34 35 31 C 0.000000 32 H 5.784927 0.000000 33 H 2.897886 4.150035 0.000000 34 H 4.418031 5.319481 5.200116 0.000000 35 H 2.795797 7.020207 4.412446 3.510863 0.000000 36 H 7.755264 9.303783 8.052679 5.284450 5.196720 37 H 9.066043 9.275580 9.017845 5.699273 6.814712 38 H 10.967954 10.217460 10.811826 7.063276 8.930248 39 H 9.418727 8.366713 9.793683 5.001702 8.048081 40 H 7.106878 7.202993 7.770211 2.753735 5.593363 41 H 3.357589 5.080156 4.917395 3.149791 4.415068 42 H 3.376613 7.039590 5.143382 6.903033 5.941013 43 H 2.128565 7.028481 3.755588 6.533559 4.520533 44 H 2.960268 5.149506 2.562770 3.526834 2.457739 45 H 4.132077 4.662042 3.720874 2.376762 3.251341 46 H 4.351168 7.430385 6.361100 2.581157 3.053565 47 H 4.501219 8.586115 6.690164 3.872755 2.513858 48 H 3.199966 7.619243 5.749623 3.675955 2.478453 36 37 38 39 40 36 H 0.000000 37 H 2.283551 0.000000 38 H 4.694995 2.453450 0.000000 39 H 6.291097 4.941749 4.287088 0.000000 40 H 4.752808 4.282704 4.941461 2.469768 0.000000 41 H 8.189366 8.841147 10.147742 7.409385 5.483256 42 H 10.990030 12.191747 13.895894 11.621825 9.514007 43 H 9.595151 11.060896 13.042056 11.528044 9.220023 44 H 5.530411 6.675714 8.660007 8.024426 5.823791 45 H 4.820568 5.442145 7.169058 6.361057 4.323293 46 H 5.807049 6.822093 8.376483 6.278616 3.953136 47 H 5.430826 6.960015 8.834568 7.472845 5.096755 48 H 6.718929 8.081146 9.867298 7.989602 5.618354 41 42 43 44 45 41 H 0.000000 42 H 4.275929 0.000000 43 H 4.940800 2.519933 0.000000 44 H 4.640669 6.229935 4.702390 0.000000 45 H 4.474393 7.182396 6.118840 1.768791 0.000000 46 H 3.382037 6.440506 6.187221 4.648653 4.319712 47 H 4.731611 6.820513 6.074857 4.775410 4.899776 48 H 3.324446 5.108107 4.707143 4.427837 4.770881 46 47 48 46 H 0.000000 47 H 1.770494 0.000000 48 H 1.767592 1.767883 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393426 0.0703518 0.0656439 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.7056662178 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.6658436657 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65150.chk" B after Tr= -0.000005 -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= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 1270 227. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2064 293. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54787844 A.U. after 2 cycles NFock= 2 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 -0.000000305 0.000000522 -0.000000548 2 9 0.000000920 0.000001083 0.000000291 3 9 0.000000979 0.000000777 0.000000483 4 8 0.000000097 0.000000032 0.000000077 5 7 0.000000810 -0.000000235 0.000000815 6 7 0.000000597 -0.000000416 0.000000811 7 7 0.000001467 -0.000000164 0.000001322 8 7 -0.000000466 0.000000016 -0.000000586 9 7 -0.000002227 -0.000002203 -0.000000635 10 6 0.000000916 -0.000000520 0.000001191 11 6 0.000001116 0.000000106 0.000001005 12 6 0.000000510 0.000000128 0.000000346 13 6 0.000000315 0.000000347 0.000000125 14 6 0.000000110 0.000000616 -0.000000295 15 6 -0.000000047 0.000000843 -0.000000554 16 6 -0.000000076 0.000000262 -0.000000275 17 6 -0.000000889 0.000000099 -0.000000609 18 6 -0.000000782 -0.000000119 -0.000000763 19 6 -0.000002091 -0.000001781 -0.000000755 20 6 -0.000001036 -0.000000670 -0.000000485 21 6 -0.000001190 -0.000000992 -0.000000152 22 6 -0.000001092 -0.000001518 -0.000000713 23 6 -0.000001593 -0.000001516 -0.000000426 24 6 -0.000001376 -0.000001357 0.000000030 25 6 -0.000000781 -0.000001003 -0.000000584 26 6 0.000000699 0.000000587 0.000000291 27 6 0.000000742 0.000000561 0.000000203 28 6 0.000000960 0.000000874 0.000000390 29 6 0.000001348 0.000001141 0.000000493 30 6 0.000001339 0.000001256 0.000000320 31 6 0.000000981 0.000001000 0.000000259 32 1 0.000000966 -0.000000825 0.000001394 33 1 0.000001208 0.000000450 0.000000890 34 1 -0.000000140 -0.000000156 -0.000000022 35 1 0.000000296 0.000000916 -0.000000279 36 1 -0.000000866 -0.000000040 -0.000000715 37 1 -0.000001247 -0.000000731 -0.000000642 38 1 -0.000001717 -0.000001467 -0.000000750 39 1 -0.000001502 -0.000001363 -0.000000462 40 1 -0.000000952 -0.000000643 -0.000000491 41 1 0.000000458 0.000000298 0.000000246 42 1 0.000001532 0.000001383 0.000000584 43 1 0.000001509 0.000001524 0.000000466 44 1 0.000000585 0.000000377 0.000000331 45 1 0.000000228 -0.000000136 0.000000283 46 1 -0.000000253 0.000000573 -0.000000574 47 1 -0.000000230 0.000001024 -0.000000834 48 1 0.000000171 0.000001061 -0.000000498 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002227 RMS 0.000000865 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000528 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 73 DE= 8.64D-12 DEPred=-3.79D-12 R=-2.28D+00 Trust test=-2.28D+00 RLast= 1.65D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 0 1 1 -1 0 0 Eigenvalues --- 0.00161 0.00243 0.00285 0.00364 0.00689 Eigenvalues --- 0.00865 0.01133 0.01362 0.01698 0.01756 Eigenvalues --- 0.01834 0.01869 0.01938 0.02111 0.02125 Eigenvalues --- 0.02183 0.02193 0.02221 0.02230 0.02237 Eigenvalues --- 0.02244 0.02257 0.02267 0.02281 0.02285 Eigenvalues --- 0.02304 0.02311 0.02317 0.02334 0.02398 Eigenvalues --- 0.02501 0.02593 0.02656 0.03765 0.04555 Eigenvalues --- 0.04824 0.05006 0.05384 0.05440 0.05601 Eigenvalues --- 0.05707 0.06003 0.06427 0.06725 0.07185 Eigenvalues --- 0.07585 0.08143 0.08282 0.09524 0.12788 Eigenvalues --- 0.15440 0.15583 0.15867 0.15917 0.15988 Eigenvalues --- 0.15999 0.16001 0.16003 0.16006 0.16020 Eigenvalues --- 0.16033 0.16126 0.16233 0.16685 0.17115 Eigenvalues --- 0.19026 0.19619 0.20902 0.22059 0.22183 Eigenvalues --- 0.22763 0.23020 0.23047 0.23759 0.24052 Eigenvalues --- 0.24462 0.24638 0.24884 0.25004 0.25013 Eigenvalues --- 0.25477 0.25737 0.25976 0.26213 0.27321 Eigenvalues --- 0.29634 0.29799 0.30586 0.30956 0.32514 Eigenvalues --- 0.33750 0.34574 0.34748 0.34991 0.35053 Eigenvalues --- 0.35132 0.35292 0.35495 0.35873 0.35949 Eigenvalues --- 0.35992 0.36016 0.36033 0.36067 0.36190 Eigenvalues --- 0.36486 0.36533 0.36667 0.37301 0.38161 Eigenvalues --- 0.39226 0.41086 0.41418 0.42735 0.42940 Eigenvalues --- 0.43465 0.44270 0.46131 0.46434 0.47224 Eigenvalues --- 0.47242 0.47522 0.47977 0.48297 0.48549 Eigenvalues --- 0.48846 0.50129 0.50771 0.52563 0.52889 Eigenvalues --- 0.53038 0.53907 0.54779 0.56115 0.60670 Eigenvalues --- 0.64770 0.68623 1.29105 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 73 72 71 70 69 68 67 66 65 64 RFO step: Lambda=-3.89290752D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.60958129D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002845 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27545 0.00000 0.00000 0.00000 0.00000 3.27545 R2 3.23734 -0.00000 0.00000 0.00000 0.00000 3.23734 R3 2.56532 0.00000 0.00000 0.00000 0.00000 2.56532 R4 2.53478 -0.00000 0.00000 -0.00000 -0.00000 2.53478 R5 2.65006 -0.00000 0.00000 -0.00000 -0.00000 2.65006 R6 1.83392 0.00000 0.00000 0.00000 0.00000 1.83392 R7 2.54775 -0.00000 0.00000 -0.00000 -0.00000 2.54774 R8 2.54093 0.00000 0.00000 0.00000 0.00000 2.54093 R9 2.72097 -0.00000 0.00000 -0.00000 -0.00000 2.72097 R10 2.49165 -0.00000 0.00000 -0.00000 -0.00000 2.49165 R11 2.56303 -0.00000 0.00000 -0.00000 -0.00000 2.56303 R12 2.48691 0.00000 0.00000 0.00000 0.00000 2.48691 R13 2.45779 -0.00000 0.00000 0.00000 0.00000 2.45779 R14 2.60049 0.00000 0.00000 -0.00000 -0.00000 2.60049 R15 2.18994 -0.00000 0.00000 -0.00000 -0.00000 2.18994 R16 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R17 2.03596 0.00000 0.00000 0.00000 0.00000 2.03596 R18 2.92436 0.00000 0.00000 0.00000 0.00000 2.92436 R19 2.05397 0.00000 0.00000 0.00000 0.00000 2.05397 R20 2.05527 -0.00000 0.00000 0.00000 0.00000 2.05527 R21 2.95011 -0.00000 0.00000 0.00000 0.00000 2.95011 R22 2.86655 0.00000 0.00000 0.00000 0.00000 2.86655 R23 2.88940 0.00000 0.00000 -0.00000 -0.00000 2.88940 R24 2.83308 0.00000 0.00000 -0.00000 -0.00000 2.83308 R25 2.06002 0.00000 0.00000 -0.00000 -0.00000 2.06002 R26 2.05621 -0.00000 0.00000 -0.00000 -0.00000 2.05621 R27 2.05719 0.00000 0.00000 -0.00000 -0.00000 2.05719 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58350 0.00000 0.00000 0.00000 0.00000 2.58350 R30 2.03345 0.00000 0.00000 0.00000 0.00000 2.03345 R31 2.77062 0.00000 0.00000 0.00000 0.00000 2.77062 R32 2.69818 -0.00000 0.00000 -0.00000 -0.00000 2.69817 R33 2.64210 0.00000 0.00000 0.00000 0.00000 2.64210 R34 2.64100 0.00000 0.00000 0.00000 0.00000 2.64100 R35 2.61008 -0.00000 0.00000 0.00000 0.00000 2.61008 R36 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 R37 2.64216 -0.00000 0.00000 -0.00000 -0.00000 2.64216 R38 2.04139 -0.00000 0.00000 -0.00000 -0.00000 2.04139 R39 2.63992 -0.00000 0.00000 -0.00000 -0.00000 2.63992 R40 2.61246 0.00000 0.00000 -0.00000 -0.00000 2.61246 R41 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R42 2.04052 0.00000 0.00000 0.00000 0.00000 2.04052 R43 2.62831 0.00000 0.00000 0.00000 0.00000 2.62831 R44 2.62607 0.00000 0.00000 0.00000 0.00000 2.62607 R45 2.61276 -0.00000 0.00000 0.00000 0.00000 2.61276 R46 2.03734 0.00000 0.00000 0.00000 0.00000 2.03734 R47 2.61238 -0.00000 0.00000 -0.00000 -0.00000 2.61238 R48 2.62243 -0.00000 0.00000 -0.00000 -0.00000 2.62243 R49 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60803 0.00000 0.00000 0.00000 0.00000 2.60803 R51 2.04074 0.00000 0.00000 0.00000 0.00000 2.04075 A1 1.56128 0.00000 0.00000 0.00000 0.00000 1.56128 A2 1.86094 0.00000 0.00000 0.00000 0.00000 1.86094 A3 1.91584 -0.00000 0.00000 -0.00000 -0.00000 1.91584 A4 2.12337 0.00000 0.00000 0.00000 0.00000 2.12337 A5 2.24138 -0.00000 0.00000 -0.00000 -0.00000 2.24138 A6 1.78269 0.00000 0.00000 0.00000 0.00000 1.78269 A7 1.78443 -0.00000 0.00000 -0.00000 -0.00000 1.78443 A8 1.95915 -0.00000 0.00000 -0.00000 -0.00000 1.95915 A9 2.01394 0.00000 0.00000 0.00000 0.00000 2.01394 A10 2.12032 -0.00000 0.00000 -0.00000 -0.00000 2.12032 A11 2.14890 -0.00000 0.00000 0.00000 0.00000 2.14890 A12 1.92785 -0.00000 0.00000 -0.00000 -0.00000 1.92785 A13 2.13772 0.00000 0.00000 -0.00000 -0.00000 2.13772 A14 2.21756 0.00000 0.00000 0.00000 0.00000 2.21756 A15 1.97336 0.00000 0.00000 0.00000 0.00000 1.97336 A16 1.88252 -0.00000 0.00000 -0.00000 -0.00000 1.88252 A17 1.88178 -0.00000 0.00000 0.00000 0.00000 1.88178 A18 1.92858 -0.00000 0.00000 -0.00000 -0.00000 1.92858 A19 1.89594 -0.00000 0.00000 -0.00000 -0.00000 1.89594 A20 1.90001 0.00000 0.00000 -0.00000 -0.00000 1.90001 A21 1.91750 0.00000 0.00000 0.00000 0.00000 1.91750 A22 1.92777 0.00000 0.00000 0.00000 0.00000 1.92777 A23 1.86460 -0.00000 0.00000 0.00000 0.00000 1.86460 A24 1.90196 -0.00000 0.00000 -0.00000 -0.00000 1.90196 A25 1.93874 0.00000 0.00000 -0.00000 -0.00000 1.93874 A26 1.91326 0.00000 0.00000 0.00000 0.00000 1.91326 A27 1.93988 0.00000 0.00000 -0.00000 -0.00000 1.93988 A28 1.91813 -0.00000 0.00000 -0.00000 -0.00000 1.91813 A29 1.87935 -0.00000 0.00000 0.00000 0.00000 1.87935 A30 1.91655 0.00000 0.00000 0.00000 0.00000 1.91655 A31 1.91307 -0.00000 0.00000 0.00000 0.00000 1.91307 A32 1.89601 0.00000 0.00000 0.00000 0.00000 1.89601 A33 1.91589 -0.00000 0.00000 0.00000 0.00000 1.91589 A34 1.92905 0.00000 0.00000 -0.00000 -0.00000 1.92905 A35 1.92775 -0.00000 0.00000 -0.00000 -0.00000 1.92775 A36 1.89987 -0.00000 0.00000 0.00000 0.00000 1.89987 A37 1.89542 0.00000 0.00000 -0.00000 -0.00000 1.89542 A38 1.89522 -0.00000 0.00000 0.00000 0.00000 1.89522 A39 1.98525 0.00000 0.00000 0.00000 0.00000 1.98525 A40 2.14614 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2.09695 A59 2.09223 0.00000 0.00000 0.00000 0.00000 2.09223 A60 2.09169 0.00000 0.00000 0.00000 0.00000 2.09169 A61 2.09049 0.00000 0.00000 0.00000 0.00000 2.09049 A62 2.10100 -0.00000 0.00000 -0.00000 -0.00000 2.10100 A63 2.10747 -0.00000 0.00000 -0.00000 -0.00000 2.10747 A64 2.08015 -0.00000 0.00000 -0.00000 -0.00000 2.08015 A65 2.09555 0.00000 0.00000 0.00000 0.00000 2.09555 A66 2.10180 -0.00000 0.00000 0.00000 0.00000 2.10181 A67 2.13590 0.00000 0.00000 -0.00000 -0.00000 2.13590 A68 2.04547 -0.00000 0.00000 -0.00000 -0.00000 2.04547 A69 2.08975 0.00000 0.00000 0.00000 0.00000 2.08975 A70 2.08893 -0.00000 0.00000 -0.00000 -0.00000 2.08893 A71 2.10449 0.00000 0.00000 0.00000 0.00000 2.10449 A72 2.07042 -0.00000 0.00000 0.00000 0.00000 2.07042 A73 2.07429 -0.00000 0.00000 0.00000 0.00000 2.07429 A74 2.13847 0.00000 0.00000 -0.00000 -0.00000 2.13847 A75 2.06400 0.00000 0.00000 0.00000 0.00000 2.06400 A76 2.09697 -0.00000 0.00000 -0.00000 -0.00000 2.09697 A77 2.12219 -0.00000 0.00000 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-0.00302 D121 3.11986 -0.00000 0.00000 -0.00000 -0.00000 3.11986 D122 0.00151 -0.00000 0.00000 -0.00000 -0.00000 0.00151 D123 -0.01739 0.00000 0.00000 0.00000 0.00000 -0.01739 D124 -3.13574 0.00000 0.00000 0.00000 0.00000 -3.13574 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000175 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.010289D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901137 8.086301 6.690736 2 9 0 -1.728377 11.014366 3.034122 3 9 0 2.309259 9.219969 -0.088444 4 8 0 1.183031 8.321565 4.465794 5 7 0 1.082082 11.276542 4.991516 6 7 0 2.353283 11.065686 5.388069 7 7 0 2.189071 12.999862 4.228918 8 7 0 -0.473188 7.322523 6.508622 9 7 0 3.562743 4.012966 12.045121 10 6 0 2.973017 12.125817 4.907900 11 6 0 1.006431 12.426907 4.299490 12 6 0 0.044177 10.308585 5.234528 13 6 0 0.064052 9.132849 4.228537 14 6 0 -1.251561 8.307406 4.386437 15 6 0 -1.243514 7.077567 3.477982 16 6 0 -1.419504 7.883113 5.814504 17 6 0 -2.169777 7.365917 8.062217 18 6 0 -0.873563 7.026032 7.791392 19 6 0 2.812850 4.525951 11.325761 20 6 0 0.072009 6.389149 8.713278 21 6 0 -0.186689 6.321821 10.085622 22 6 0 0.705760 5.710549 10.944446 23 6 0 1.886733 5.156808 10.440903 24 6 0 2.159017 5.224921 9.072403 25 6 0 1.257243 5.835855 8.221081 26 6 0 0.181206 9.636756 2.802574 27 6 0 1.215643 9.197584 1.983117 28 6 0 1.303599 9.659274 0.682839 29 6 0 0.394453 10.553045 0.148342 30 6 0 -0.638780 11.002662 0.958324 31 6 0 -0.723225 10.538850 2.255418 32 1 0 4.028590 12.277154 5.059661 33 1 0 0.081342 12.794395 3.887279 34 1 0 1.035055 7.887699 5.321172 35 1 0 -2.084291 8.956755 4.115782 36 1 0 -2.728230 7.215804 8.969682 37 1 0 -1.085646 6.764981 10.490655 38 1 0 0.501115 5.664543 12.004143 39 1 0 3.072528 4.797525 8.685221 40 1 0 1.460658 5.884059 7.161712 41 1 0 1.945506 8.504584 2.369610 42 1 0 0.500696 10.889598 -0.871963 43 1 0 -1.373828 11.707982 0.599931 44 1 0 -0.910536 10.826660 5.195703 45 1 0 0.187947 9.910931 6.236567 46 1 0 -0.383958 6.452753 3.711922 47 1 0 -2.151491 6.493578 3.618066 48 1 0 -1.181158 7.376814 2.433264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829053 0.000000 3 F 8.625005 5.410433 0.000000 4 O 4.656839 4.216297 4.776673 0.000000 5 N 5.378757 3.434939 5.616177 3.003075 0.000000 6 N 6.179208 4.712075 5.779343 3.122543 1.348209 7 N 7.490918 4.551498 5.739481 4.791105 2.185591 8 N 2.551756 5.222772 7.406996 2.813235 4.511623 9 N 9.329697 12.578301 13.263013 9.037326 10.424326 10 C 7.348597 5.181648 5.817902 4.227510 2.074583 11 C 6.310944 3.328004 5.588898 4.112503 1.344605 12 C 3.966606 2.912363 5.886400 2.415821 1.439876 13 C 3.993749 2.859989 4.866710 1.402351 2.492778 14 C 2.842496 3.063289 5.791094 2.435926 3.824628 15 C 3.753271 3.991302 5.470966 2.900246 5.032949 16 C 1.733293 4.198889 7.108843 2.963857 4.295417 17 C 1.713126 6.227981 9.483277 5.008876 5.941109 18 C 2.539030 6.266508 8.776988 4.119173 5.452586 19 C 8.173690 11.466192 12.351983 8.007630 9.417468 20 C 3.976254 7.542336 9.512578 4.796845 6.225622 21 C 4.691148 8.609322 10.869252 6.120260 7.218654 22 C 6.062009 9.829990 11.688109 7.001294 8.158387 23 C 6.750510 10.111400 11.294023 6.798000 8.233737 24 C 6.282117 9.224442 9.995203 5.635831 7.378045 25 C 4.969767 7.914256 9.033668 4.504047 6.329443 26 C 5.198322 2.365994 3.613904 2.345141 2.879573 27 C 6.351733 3.615600 2.342618 2.632900 3.659285 28 C 7.499925 4.069114 1.341349 4.014318 4.607528 29 C 7.729726 3.612056 2.345131 4.923592 4.944958 30 C 6.817915 2.344418 3.600645 4.775942 4.393519 31 C 5.516371 1.357507 4.053282 3.665506 3.359993 32 H 8.261040 6.232184 6.229403 4.908826 3.112520 33 H 6.238646 2.677958 5.791934 4.642694 2.127134 34 H 4.172380 4.758487 5.715110 0.970468 3.405164 35 H 2.838189 2.351685 6.086713 3.346845 4.021721 36 H 2.445661 7.117559 10.556638 6.066768 6.843528 37 H 4.413760 8.606407 11.378474 6.623352 7.435977 38 H 6.758145 10.679537 12.733463 8.021937 9.000500 39 H 7.104836 9.676400 9.854836 5.813142 7.719002 40 H 4.908864 7.316215 8.025782 3.645064 5.825114 41 H 6.506691 4.498666 2.585754 2.238046 3.911987 42 H 8.753591 4.499093 2.583111 5.962552 5.904923 43 H 7.248942 2.555797 4.497688 5.740231 5.050114 44 H 3.702322 2.318734 6.393023 3.345339 2.052952 45 H 3.616350 3.891724 6.706948 2.579130 2.052930 46 H 4.228238 4.803664 5.417904 2.552693 5.201498 47 H 3.541191 4.577941 6.408566 3.896052 5.934569 48 H 4.646264 3.727233 4.683934 3.257779 5.184090 6 7 8 9 10 6 N 0.000000 7 N 2.260892 0.000000 8 N 4.822431 6.672094 0.000000 9 N 9.773433 11.989341 7.608859 0.000000 10 C 1.318526 1.356297 6.124563 10.821555 0.000000 11 C 2.202711 1.316014 5.755369 11.718530 2.080451 12 C 2.434902 3.585358 3.287483 9.919643 3.462243 13 C 3.212624 4.412425 2.960522 9.977626 4.228649 14 C 4.648255 5.820816 2.465669 10.013750 5.718325 15 C 5.700041 6.886227 3.136587 10.290177 6.731168 16 C 4.954244 6.458871 1.300605 8.866872 6.173873 17 C 6.426307 8.089194 2.300859 7.743875 7.684705 18 C 5.701517 7.599841 1.376120 6.844968 7.008460 19 C 8.845085 11.070747 6.467125 1.158867 9.948495 20 C 6.175048 8.263955 2.455389 5.378908 7.470348 21 C 7.143019 9.194642 3.725375 4.819615 8.395172 22 C 7.890826 10.021607 4.864660 3.500804 9.095933 23 C 7.788686 10.009678 5.071724 2.586677 8.964442 24 C 6.908443 9.160237 4.231006 3.503761 8.101113 25 C 6.048007 8.254009 2.852559 4.823022 7.313321 26 C 3.666680 4.168508 4.417997 11.335188 4.292090 27 C 4.046941 4.522002 5.181525 11.559977 4.496362 28 C 5.021854 4.951592 6.523582 12.887435 5.169326 29 C 5.617345 5.085142 7.186253 13.940734 5.637021 30 C 5.345938 4.762598 6.661580 13.763202 5.468612 31 C 4.422212 4.293338 5.338260 12.521780 4.818333 32 H 2.093362 2.143891 6.849370 10.830997 1.077111 33 H 3.225294 2.145101 6.092645 12.481348 3.138543 34 H 3.441192 5.353408 2.001064 8.161756 4.678476 35 H 5.075270 5.883973 3.315425 10.918080 6.020529 36 H 7.312408 8.950420 3.339674 7.700185 8.550469 37 H 7.507241 9.423739 4.067253 5.621163 8.739477 38 H 8.739296 10.821747 5.822278 3.478929 9.910349 39 H 7.118874 9.376431 4.866755 3.484935 8.245115 40 H 5.549040 7.730881 2.497093 5.636261 6.806353 41 H 3.979525 4.870716 4.937485 10.789143 4.540047 42 H 6.530780 5.772591 8.255029 14.950427 6.406826 43 H 6.101653 5.247167 7.413233 14.648392 6.134187 44 H 3.278208 3.907050 3.767493 10.646652 4.105194 45 H 2.596552 4.192451 2.685325 8.939494 3.798380 46 H 5.619707 7.053538 2.930186 9.537883 6.699501 47 H 6.658083 7.845085 3.443713 10.479559 7.723107 48 H 5.901773 6.797167 4.136751 11.234227 6.777464 11 12 13 14 15 11 C 0.000000 12 C 2.507492 0.000000 13 C 3.426942 1.547503 0.000000 14 C 4.698551 2.530397 1.561129 0.000000 15 C 5.861107 3.896547 2.548969 1.529006 0.000000 16 C 5.369031 2.891651 2.505607 1.499202 2.477743 17 C 7.061163 4.642920 4.775891 3.903957 4.685757 18 C 6.700538 4.260863 4.244023 3.657666 4.329552 19 C 10.726451 8.843503 8.896628 8.886679 9.195241 20 C 7.537187 5.240654 5.257456 4.914580 5.441768 21 C 8.495583 6.283367 6.501553 6.128394 6.734162 22 C 9.452793 7.360896 7.564876 7.319990 7.836867 23 C 9.557522 7.552626 7.597668 7.512104 7.872104 24 C 8.716521 6.711592 6.566872 6.564452 6.804928 25 C 7.673575 5.513288 5.313594 5.206453 5.503873 26 C 3.272110 2.526763 1.516911 2.515674 3.005903 27 C 3.979684 3.630197 2.524335 3.557452 3.574430 28 C 4.563800 4.767139 3.792832 4.698194 4.578845 29 C 4.595423 5.104091 4.332911 5.070869 5.084131 30 C 3.987304 4.385669 3.832032 4.403619 4.703270 31 C 3.276386 3.084967 2.547518 3.130451 3.707539 32 H 3.119892 4.447628 5.127864 6.640190 7.571822 33 H 1.077384 2.827669 3.677455 4.707319 5.882592 34 H 4.652856 2.617257 1.920181 2.505692 3.040647 35 H 4.650620 2.758516 2.158495 1.090113 2.155236 36 H 7.931833 5.585957 5.826693 4.937437 5.690541 37 H 8.646659 6.438983 6.792843 6.298260 7.021411 38 H 10.263848 8.222141 8.525269 8.251426 8.816789 39 H 9.039406 7.172864 6.907097 7.035378 7.137376 40 H 7.155942 5.029602 4.594416 4.575030 4.723015 41 H 4.471121 3.882940 2.718491 3.785195 3.665339 42 H 5.418765 6.151033 5.412202 6.114646 6.041182 43 H 4.457492 5.044654 4.676066 5.090825 5.453522 44 H 2.653064 1.086915 2.180419 2.667930 4.137287 45 H 3.279073 1.087603 2.157068 2.840150 4.205570 46 H 6.161895 4.167622 2.765958 2.155793 1.088097 47 H 6.755828 4.689156 3.499580 2.165697 1.088619 48 H 5.811350 4.236013 2.803072 2.164681 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.425410 0.000000 18 C 2.222774 1.367128 0.000000 19 C 7.717338 6.598690 5.686107 0.000000 20 C 3.586004 2.530526 1.466151 4.220046 0.000000 21 C 4.711678 3.019428 2.496237 3.709492 1.398137 22 C 5.962640 4.395020 3.763842 2.447142 2.416661 23 C 6.306148 5.195535 4.258303 1.427812 2.792235 24 C 5.521385 4.933842 3.752536 2.448200 2.416609 25 C 4.140996 3.756434 2.478202 3.711442 1.397559 26 C 3.835265 6.192550 5.728588 10.280594 6.745020 27 C 4.832325 7.195244 6.543430 10.566941 7.381753 28 C 6.074868 8.472251 7.887048 11.912205 8.757767 29 C 6.521072 8.908562 8.512573 12.927073 9.528910 30 C 5.824397 8.126202 7.909458 12.702177 9.051466 31 C 4.494979 6.773399 6.558163 11.442461 7.717278 32 H 7.039824 8.459039 7.685554 10.041076 7.979477 33 H 5.485200 7.208745 7.030501 11.452481 8.019821 34 H 2.503648 4.249297 3.238406 7.107531 3.831382 35 H 2.116673 4.255869 4.324773 9.777413 5.690272 36 H 3.480404 1.076056 2.205487 6.594694 2.930945 37 H 4.819550 2.726495 2.720137 4.572629 2.154178 38 H 6.849997 5.056394 4.635802 2.664716 3.396907 39 H 6.159563 5.870820 4.619178 2.667141 3.396641 40 H 3.755865 4.023292 2.673797 4.583905 2.142620 41 H 4.855596 7.116030 6.287207 9.838417 6.944578 42 H 7.578586 9.968316 9.584855 13.950862 10.597861 43 H 6.467108 8.670223 8.595815 13.570309 9.808508 44 H 3.050645 4.666833 4.602580 9.546736 5.747194 45 H 2.621847 3.920326 3.444841 7.860536 4.307028 46 H 2.745749 4.790416 4.148546 8.479546 5.022500 47 H 2.700177 4.528994 4.396960 9.376823 5.560220 48 H 3.427234 5.715120 5.378401 10.156575 6.479543 21 22 23 24 25 21 C 0.000000 22 C 1.381194 0.000000 23 C 2.404696 1.398172 0.000000 24 C 2.780673 2.419160 1.396986 0.000000 25 C 2.407825 2.781466 2.405197 1.382456 0.000000 26 C 8.010427 9.054299 9.017917 7.917498 6.705589 27 C 8.711323 9.629372 9.397467 8.181074 7.086265 28 C 10.088205 11.011376 10.762530 9.527854 8.452560 29 C 10.816216 11.836492 11.716787 10.542365 9.389644 30 C 10.267533 11.381427 11.422413 10.346411 9.112543 31 C 8.909731 10.042594 10.138068 9.111336 7.850449 32 H 8.859733 9.422961 9.178488 8.326548 7.691897 33 H 8.965797 10.018701 10.224586 9.407400 8.281658 34 H 5.161842 6.039008 5.864705 4.735547 3.559340 35 H 6.795790 8.059335 8.379486 7.516670 6.144863 36 H 2.916155 4.237661 5.263254 5.278196 4.283534 37 H 1.081002 2.127649 3.379902 3.861485 3.391662 38 H 2.141450 1.080256 2.149756 3.396616 3.861688 39 H 3.860971 3.396955 2.148863 1.080314 2.142152 40 H 3.384471 3.861224 3.385783 2.138435 1.079798 41 H 8.297442 9.103373 8.738239 7.465199 6.468039 42 H 11.891415 12.903182 12.758014 11.564125 10.430538 43 H 10.972619 12.136840 12.263518 11.238054 9.974284 44 H 6.687962 7.863527 8.214868 7.471977 6.225778 45 H 5.276106 6.330518 6.569932 5.821148 4.657031 46 H 6.378096 7.351717 7.219051 6.058799 4.838038 47 H 6.761600 7.902712 8.040231 7.066807 5.765398 48 H 7.788489 8.875647 8.857915 7.737284 6.466775 26 27 28 29 30 26 C 0.000000 27 C 1.390843 0.000000 28 C 2.398656 1.382612 0.000000 29 C 2.816027 2.424465 1.382412 0.000000 30 C 2.437075 2.783414 2.377692 1.387730 0.000000 31 C 1.389658 2.373258 2.711950 2.385199 1.380110 32 H 5.183485 5.182813 5.782338 6.348272 6.342684 33 H 3.340246 4.224869 4.646647 4.370507 3.508227 34 H 3.183017 3.590408 4.972397 5.854282 5.615974 35 H 2.705437 3.936474 4.874057 4.942964 4.030481 36 H 7.235955 8.263999 9.534042 9.935007 9.104282 37 H 8.304131 9.142849 10.501365 11.113216 10.441406 38 H 10.027447 10.649596 12.032197 12.824541 12.320917 39 H 8.147603 8.229626 9.529104 10.638440 10.582177 40 H 5.892523 6.152831 7.500181 8.492561 8.312025 41 H 2.140566 1.078112 2.142557 3.396468 3.861432 42 H 3.895370 3.394929 2.139103 1.079619 2.158967 43 H 3.399962 3.862728 3.372343 2.159775 1.079916 44 H 2.887012 4.182731 5.160535 5.220509 4.249730 45 H 3.444927 4.433606 5.670264 6.125474 5.452999 46 H 3.359197 3.616849 4.722814 5.487935 5.324369 47 H 3.998259 4.617608 5.529452 5.916088 5.449253 48 H 2.664538 3.043434 3.801004 4.218041 3.951758 31 32 33 34 35 31 C 0.000000 32 H 5.784914 0.000000 33 H 2.897892 4.150035 0.000000 34 H 4.418031 5.319489 5.200123 0.000000 35 H 2.795797 7.020205 4.412443 3.510863 0.000000 36 H 7.755258 9.303771 8.052651 5.284447 5.196721 37 H 9.066011 9.275514 9.017775 5.699247 6.814702 38 H 10.967931 10.217414 10.811775 7.063257 8.930242 39 H 9.418754 8.366815 9.793741 5.001729 8.048089 40 H 7.106909 7.203094 7.770275 2.753779 5.593373 41 H 3.357589 5.080148 4.917408 3.149791 4.415069 42 H 3.376613 7.039567 5.143393 6.903033 5.941013 43 H 2.128565 7.028462 3.755592 6.533560 4.520533 44 H 2.960270 5.149505 2.562767 3.526834 2.457738 45 H 4.132077 4.662045 3.720871 2.376763 3.251345 46 H 4.351172 7.430386 6.361107 2.581154 3.053565 47 H 4.501220 8.586115 6.690166 3.872754 2.513858 48 H 3.199970 7.619237 5.749630 3.675951 2.478453 36 37 38 39 40 36 H 0.000000 37 H 2.283568 0.000000 38 H 4.695001 2.453451 0.000000 39 H 6.291088 4.941749 4.287088 0.000000 40 H 4.752798 4.282704 4.941462 2.469769 0.000000 41 H 8.189365 8.841123 10.147724 7.409413 5.483290 42 H 10.990027 12.191720 13.895873 11.621852 9.514036 43 H 9.595145 11.060865 13.042033 11.528071 9.220053 44 H 5.530390 6.675658 8.659969 8.024463 5.823836 45 H 4.820552 5.442087 7.169018 6.361103 4.323354 46 H 5.807056 6.822101 8.376488 6.278596 3.953109 47 H 5.430841 6.960040 8.834585 7.472819 5.096721 48 H 6.718937 8.081151 9.867301 7.989589 5.618339 41 42 43 44 45 41 H 0.000000 42 H 4.275929 0.000000 43 H 4.940800 2.519933 0.000000 44 H 4.640669 6.229936 4.702392 0.000000 45 H 4.474391 7.182394 6.118840 1.768791 0.000000 46 H 3.382043 6.440514 6.187226 4.648651 4.319711 47 H 4.731614 6.820517 6.074859 4.775407 4.899778 48 H 3.324446 5.108112 4.707149 4.427838 4.770881 46 47 48 46 H 0.000000 47 H 1.770494 0.000000 48 H 1.767592 1.767883 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393429 0.0703517 0.0656440 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.7059139554 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.6660913988 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65150.chk" B after Tr= 0.000025 0.000007 -0.000011 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3409 3332. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3201 495. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54787844 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 -0.000000315 0.000000584 -0.000000694 2 9 0.000001098 0.000001018 0.000000179 3 9 0.000001112 0.000000713 0.000000357 4 8 0.000000116 -0.000000033 0.000000155 5 7 0.000000771 0.000000235 0.000000584 6 7 0.000000575 -0.000000479 0.000000925 7 7 0.000001134 -0.000000114 0.000001256 8 7 -0.000000608 -0.000000046 -0.000000108 9 7 -0.000001929 -0.000002409 -0.000000356 10 6 0.000001148 -0.000000675 0.000001280 11 6 0.000000984 -0.000000129 0.000001008 12 6 0.000000408 0.000000069 0.000000387 13 6 0.000000285 0.000000445 -0.000000035 14 6 0.000000088 0.000000589 -0.000000274 15 6 -0.000000033 0.000000871 -0.000000555 16 6 -0.000000220 0.000000414 -0.000000548 17 6 -0.000000354 -0.000000101 -0.000000691 18 6 -0.000000501 -0.000000403 -0.000000170 19 6 -0.000001655 -0.000002070 -0.000000317 20 6 -0.000000954 -0.000000689 -0.000000598 21 6 -0.000001329 -0.000000786 -0.000001203 22 6 -0.000002005 -0.000001129 -0.000000473 23 6 -0.000001499 -0.000001544 -0.000000618 24 6 -0.000001391 -0.000001113 -0.000001020 25 6 -0.000001554 -0.000000609 -0.000000309 26 6 0.000000640 0.000000676 0.000000117 27 6 0.000000604 0.000000570 0.000000427 28 6 0.000000971 0.000000800 0.000000561 29 6 0.000001287 0.000001229 0.000000365 30 6 0.000001210 0.000001251 0.000000570 31 6 0.000000996 0.000000937 0.000000403 32 1 0.000001054 -0.000000786 0.000001401 33 1 0.000001422 0.000000392 0.000000960 34 1 -0.000000123 -0.000000125 -0.000000089 35 1 0.000000326 0.000000893 -0.000000255 36 1 -0.000000851 -0.000000026 -0.000000789 37 1 -0.000001146 -0.000000862 -0.000000581 38 1 -0.000001696 -0.000001574 -0.000000436 39 1 -0.000001303 -0.000001433 -0.000000397 40 1 -0.000000869 -0.000000670 -0.000000298 41 1 0.000000454 0.000000318 0.000000200 42 1 0.000001543 0.000001396 0.000000515 43 1 0.000001525 0.000001517 0.000000446 44 1 0.000000644 0.000000379 0.000000334 45 1 0.000000258 -0.000000138 0.000000261 46 1 -0.000000265 0.000000581 -0.000000584 47 1 -0.000000226 0.000001018 -0.000000834 48 1 0.000000170 0.000001049 -0.000000457 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002409 RMS 0.000000870 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000612 RMS 0.000000105 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 74 DE= 4.00D-11 DEPred=-1.01D-11 R=-3.96D+00 Trust test=-3.96D+00 RLast= 8.20D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 0 1 1 -1 0 0 Eigenvalues --- 0.00160 0.00177 0.00301 0.00370 0.00697 Eigenvalues --- 0.00867 0.01132 0.01361 0.01698 0.01764 Eigenvalues --- 0.01836 0.01870 0.01938 0.02112 0.02125 Eigenvalues --- 0.02183 0.02193 0.02221 0.02230 0.02236 Eigenvalues --- 0.02246 0.02257 0.02267 0.02281 0.02288 Eigenvalues --- 0.02302 0.02311 0.02317 0.02335 0.02398 Eigenvalues --- 0.02501 0.02593 0.02656 0.03775 0.04559 Eigenvalues --- 0.04924 0.05013 0.05387 0.05457 0.05601 Eigenvalues --- 0.05706 0.05995 0.06450 0.06739 0.07251 Eigenvalues --- 0.07648 0.08149 0.08347 0.09530 0.12789 Eigenvalues --- 0.15535 0.15603 0.15868 0.15926 0.15990 Eigenvalues --- 0.15999 0.16001 0.16003 0.16007 0.16016 Eigenvalues --- 0.16033 0.16111 0.16238 0.16697 0.17129 Eigenvalues --- 0.19032 0.19617 0.20915 0.22058 0.22247 Eigenvalues --- 0.22707 0.23016 0.23148 0.23752 0.24085 Eigenvalues --- 0.24461 0.24639 0.24888 0.25003 0.25014 Eigenvalues --- 0.25474 0.25797 0.26023 0.26222 0.27325 Eigenvalues --- 0.29671 0.29813 0.30616 0.30975 0.32506 Eigenvalues --- 0.33746 0.34627 0.34758 0.34988 0.35051 Eigenvalues --- 0.35133 0.35292 0.35497 0.35871 0.35953 Eigenvalues --- 0.35992 0.36023 0.36032 0.36056 0.36189 Eigenvalues --- 0.36495 0.36534 0.36734 0.37306 0.38234 Eigenvalues --- 0.39247 0.41391 0.41586 0.42886 0.43011 Eigenvalues --- 0.43481 0.44211 0.46134 0.46490 0.47159 Eigenvalues --- 0.47260 0.47529 0.47975 0.48311 0.48591 Eigenvalues --- 0.48850 0.50183 0.50890 0.52634 0.52864 Eigenvalues --- 0.53070 0.53894 0.54781 0.56177 0.60741 Eigenvalues --- 0.64742 0.68715 1.29010 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 74 73 72 71 70 69 68 67 66 65 RFO step: Lambda=-1.11369622D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.31329 0.68671 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001952 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27545 -0.00000 -0.00000 0.00000 0.00000 3.27545 R2 3.23734 0.00000 -0.00000 0.00000 -0.00000 3.23734 R3 2.56532 -0.00000 -0.00000 0.00000 -0.00000 2.56532 R4 2.53478 0.00000 0.00000 0.00000 0.00000 2.53478 R5 2.65006 0.00000 0.00000 0.00000 0.00000 2.65006 R6 1.83392 -0.00000 -0.00000 0.00000 -0.00000 1.83392 R7 2.54774 0.00000 0.00000 -0.00000 0.00000 2.54775 R8 2.54093 -0.00000 -0.00000 -0.00000 -0.00000 2.54093 R9 2.72097 0.00000 0.00000 -0.00000 0.00000 2.72097 R10 2.49165 -0.00000 0.00000 -0.00000 0.00000 2.49165 R11 2.56303 0.00000 0.00000 -0.00000 0.00000 2.56303 R12 2.48691 0.00000 -0.00000 0.00000 0.00000 2.48691 R13 2.45779 0.00000 -0.00000 -0.00000 -0.00000 2.45779 R14 2.60049 -0.00000 0.00000 -0.00000 0.00000 2.60049 R15 2.18994 0.00000 0.00000 -0.00000 0.00000 2.18994 R16 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R17 2.03596 -0.00000 -0.00000 0.00000 -0.00000 2.03596 R18 2.92436 -0.00000 -0.00000 -0.00000 -0.00000 2.92436 R19 2.05397 -0.00000 -0.00000 0.00000 0.00000 2.05397 R20 2.05527 -0.00000 -0.00000 -0.00000 -0.00000 2.05527 R21 2.95011 -0.00000 -0.00000 0.00000 -0.00000 2.95011 R22 2.86655 -0.00000 -0.00000 -0.00000 -0.00000 2.86655 R23 2.88940 -0.00000 0.00000 -0.00000 0.00000 2.88940 R24 2.83308 -0.00000 0.00000 -0.00000 0.00000 2.83308 R25 2.06002 -0.00000 0.00000 0.00000 0.00000 2.06002 R26 2.05621 -0.00000 0.00000 -0.00000 -0.00000 2.05621 R27 2.05719 0.00000 0.00000 0.00000 0.00000 2.05719 R28 2.05700 -0.00000 -0.00000 -0.00000 -0.00000 2.05700 R29 2.58350 -0.00000 -0.00000 0.00000 -0.00000 2.58350 R30 2.03345 -0.00000 -0.00000 0.00000 -0.00000 2.03345 R31 2.77062 -0.00000 -0.00000 0.00000 -0.00000 2.77062 R32 2.69817 0.00000 0.00000 -0.00000 0.00000 2.69817 R33 2.64210 -0.00000 -0.00000 0.00000 -0.00000 2.64210 R34 2.64100 -0.00000 -0.00000 0.00000 -0.00000 2.64100 R35 2.61008 0.00000 -0.00000 -0.00000 -0.00000 2.61008 R36 2.04280 -0.00000 -0.00000 0.00000 -0.00000 2.04280 R37 2.64216 0.00000 0.00000 -0.00000 0.00000 2.64216 R38 2.04139 0.00000 0.00000 -0.00000 0.00000 2.04139 R39 2.63992 0.00000 0.00000 -0.00000 0.00000 2.63992 R40 2.61246 -0.00000 0.00000 0.00000 0.00000 2.61246 R41 2.04150 0.00000 0.00000 -0.00000 0.00000 2.04150 R42 2.04052 -0.00000 -0.00000 0.00000 -0.00000 2.04052 R43 2.62831 -0.00000 -0.00000 -0.00000 -0.00000 2.62831 R44 2.62607 -0.00000 -0.00000 -0.00000 -0.00000 2.62607 R45 2.61276 0.00000 -0.00000 -0.00000 -0.00000 2.61276 R46 2.03734 -0.00000 -0.00000 -0.00000 -0.00000 2.03734 R47 2.61238 0.00000 0.00000 -0.00000 0.00000 2.61238 R48 2.62243 0.00000 0.00000 0.00000 0.00000 2.62243 R49 2.04018 0.00000 0.00000 -0.00000 0.00000 2.04018 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D115 0.00534 0.00000 0.00000 0.00000 0.00000 0.00534 D116 3.13996 0.00000 0.00000 0.00000 0.00000 3.13996 D117 -0.00564 -0.00000 -0.00000 0.00000 -0.00000 -0.00564 D118 3.13151 -0.00000 0.00000 -0.00000 0.00000 3.13151 D119 -3.14016 -0.00000 -0.00000 0.00000 -0.00000 -3.14016 D120 -0.00302 -0.00000 -0.00000 -0.00000 -0.00000 -0.00302 D121 3.11986 0.00000 0.00000 -0.00000 -0.00000 3.11986 D122 0.00151 0.00000 0.00000 -0.00000 -0.00000 0.00151 D123 -0.01739 -0.00000 -0.00000 -0.00000 -0.00000 -0.01739 D124 -3.13574 -0.00000 -0.00000 -0.00000 -0.00000 -3.13574 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000121 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-2.365760D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901142 8.086296 6.690736 2 9 0 -1.728374 11.014372 3.034124 3 9 0 2.309248 9.219958 -0.088449 4 8 0 1.183029 8.321564 4.465793 5 7 0 1.082091 11.276539 4.991514 6 7 0 2.353289 11.065679 5.388072 7 7 0 2.189089 12.999851 4.228914 8 7 0 -0.473189 7.322530 6.508625 9 7 0 3.562749 4.012976 12.045122 10 6 0 2.973030 12.125806 4.907901 11 6 0 1.006446 12.426902 4.299485 12 6 0 0.044181 10.308587 5.234527 13 6 0 0.064051 9.132850 4.228537 14 6 0 -1.251564 8.307411 4.386440 15 6 0 -1.243522 7.077572 3.477985 16 6 0 -1.419506 7.883117 5.814507 17 6 0 -2.169782 7.365911 8.062216 18 6 0 -0.873565 7.026032 7.791393 19 6 0 2.812855 4.525959 11.325762 20 6 0 0.072007 6.389150 8.713279 21 6 0 -0.186707 6.321790 10.085619 22 6 0 0.705744 5.710521 10.944442 23 6 0 1.886736 5.156814 10.440904 24 6 0 2.159035 5.224959 9.072408 25 6 0 1.257259 5.835890 8.221087 26 6 0 0.181203 9.636756 2.802573 27 6 0 1.215638 9.197579 1.983114 28 6 0 1.303592 9.659267 0.682836 29 6 0 0.394447 10.553041 0.148339 30 6 0 -0.638782 11.002661 0.958323 31 6 0 -0.723226 10.538852 2.255418 32 1 0 4.028603 12.277139 5.059663 33 1 0 0.081359 12.794393 3.887270 34 1 0 1.035052 7.887700 5.321172 35 1 0 -2.084292 8.956762 4.115787 36 1 0 -2.728236 7.215795 8.969680 37 1 0 -1.085679 6.764922 10.490649 38 1 0 0.501087 5.664489 12.004135 39 1 0 3.072560 4.797589 8.685230 40 1 0 1.460687 5.884117 7.161722 41 1 0 1.945498 8.504577 2.369607 42 1 0 0.500689 10.889592 -0.871966 43 1 0 -1.373829 11.707984 0.599931 44 1 0 -0.910530 10.826667 5.195703 45 1 0 0.187950 9.910933 6.236566 46 1 0 -0.383967 6.452756 3.711921 47 1 0 -2.151501 6.493585 3.618071 48 1 0 -1.181169 7.376820 2.433266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829060 0.000000 3 F 8.625004 5.410432 0.000000 4 O 4.656841 4.216297 4.776673 0.000000 5 N 5.378768 3.434941 5.616179 3.003074 0.000000 6 N 6.179216 4.712078 5.779351 3.122543 1.348209 7 N 7.490931 4.551502 5.739482 4.791100 2.185591 8 N 2.551755 5.222772 7.406995 2.813235 4.511620 9 N 9.329698 12.578299 13.263011 9.037324 10.424318 10 C 7.348607 5.181652 5.817909 4.227507 2.074583 11 C 6.310958 3.328006 5.588895 4.112499 1.344605 12 C 3.966617 2.912362 5.886401 2.415820 1.439876 13 C 3.993753 2.859988 4.866710 1.402351 2.492778 14 C 2.842495 3.063290 5.791092 2.435926 3.824628 15 C 3.753265 3.991301 5.470963 2.900246 5.032948 16 C 1.733293 4.198891 7.108842 2.963857 4.295418 17 C 1.713126 6.227986 9.483276 5.008879 5.941119 18 C 2.539030 6.266512 8.776988 4.119174 5.452589 19 C 8.173691 11.466190 12.351982 8.007629 9.417461 20 C 3.976255 7.542337 9.512577 4.796845 6.225622 21 C 4.691148 8.609334 10.869260 6.120270 7.218676 22 C 6.062009 9.830000 11.688116 7.001303 8.158404 23 C 6.750511 10.111399 11.294022 6.797999 8.233732 24 C 6.282118 9.224431 9.995193 5.635819 7.378017 25 C 4.969768 7.914245 9.033658 4.504033 6.329415 26 C 5.198325 2.365994 3.613904 2.345141 2.879575 27 C 6.351734 3.615600 2.342618 2.632899 3.659287 28 C 7.499926 4.069114 1.341349 4.014318 4.607530 29 C 7.729728 3.612056 2.345131 4.923592 4.944962 30 C 6.817918 2.344418 3.600645 4.775942 4.393523 31 C 5.516375 1.357507 4.053282 3.665506 3.359996 32 H 8.261049 6.232189 6.229414 4.908824 3.112520 33 H 6.238662 2.677959 5.791927 4.642689 2.127134 34 H 4.172381 4.758486 5.715110 0.970468 3.405161 35 H 2.838189 2.351687 6.086713 3.346844 4.021722 36 H 2.445660 7.117565 10.556638 6.066771 6.843540 37 H 4.413760 8.606430 11.378490 6.623372 7.436020 38 H 6.758145 10.679553 12.733475 8.021951 9.000529 39 H 7.104837 9.676381 9.854817 5.813121 7.718957 40 H 4.908866 7.316194 8.025762 3.645034 5.825063 41 H 6.506691 4.498666 2.585754 2.238046 3.911987 42 H 8.753592 4.499093 2.583111 5.962552 5.904926 43 H 7.248946 2.555797 4.497688 5.740231 5.050118 44 H 3.702336 2.318733 6.393023 3.345339 2.052952 45 H 3.616360 3.891723 6.706949 2.579130 2.052930 46 H 4.228233 4.803663 5.417899 2.552693 5.201497 47 H 3.541180 4.577942 6.408563 3.896052 5.934569 48 H 4.646258 3.727231 4.683932 3.257781 5.184090 6 7 8 9 10 6 N 0.000000 7 N 2.260892 0.000000 8 N 4.822426 6.672091 0.000000 9 N 9.773419 11.989328 7.608860 0.000000 10 C 1.318526 1.356297 6.124557 10.821539 0.000000 11 C 2.202711 1.316014 5.755366 11.718521 2.080451 12 C 2.434902 3.585358 3.287482 9.919640 3.462243 13 C 3.212625 4.412424 2.960521 9.977625 4.228649 14 C 4.648255 5.820816 2.465670 10.013750 5.718325 15 C 5.700042 6.886226 3.136590 10.290182 6.731168 16 C 4.954243 6.458872 1.300605 8.866872 6.173873 17 C 6.426313 8.089205 2.300859 7.743876 7.684713 18 C 5.701517 7.599844 1.376120 6.844969 7.008460 19 C 8.845072 11.070736 6.467125 1.158867 9.948481 20 C 6.175044 8.263954 2.455389 5.378909 7.470344 21 C 7.143039 9.194667 3.725377 4.819616 8.395195 22 C 7.890841 10.021625 4.864661 3.500805 9.095949 23 C 7.788676 10.009669 5.071725 2.586678 8.964430 24 C 6.908406 9.160202 4.231004 3.503761 8.101074 25 C 6.047971 8.253975 2.852556 4.823023 7.313283 26 C 3.666685 4.168509 4.417996 11.335187 4.292094 27 C 4.046947 4.522002 5.181524 11.559976 4.496367 28 C 5.021862 4.951593 6.523581 12.887433 5.169333 29 C 5.617353 5.085146 7.186253 13.940733 5.637030 30 C 5.345946 4.762603 6.661579 13.763200 5.468620 31 C 4.422218 4.293342 5.338260 12.521779 4.818339 32 H 2.093362 2.143891 6.849364 10.830976 1.077111 33 H 3.225294 2.145101 6.092644 12.481342 3.138543 34 H 3.441188 5.353403 2.001063 8.161755 4.678471 35 H 5.075270 5.883974 3.315425 10.918079 6.020530 36 H 7.312416 8.950433 3.339674 7.700188 8.550479 37 H 7.507284 9.423788 4.067258 5.621163 8.739523 38 H 8.739325 10.821782 5.822280 3.478930 9.910381 39 H 7.118817 9.376373 4.866751 3.484936 8.245052 40 H 5.548978 7.730822 2.497087 5.636261 6.806289 41 H 3.979531 4.870714 4.937485 10.789141 4.540050 42 H 6.530789 5.772596 8.255028 14.950425 6.406836 43 H 6.101660 5.247173 7.413233 14.648391 6.134196 44 H 3.278208 3.907051 3.767494 10.646650 4.105195 45 H 2.596550 4.192450 2.685322 8.939490 3.798378 46 H 5.619707 7.053535 2.930191 9.537889 6.699499 47 H 6.658084 7.845085 3.443716 10.479564 7.723107 48 H 5.901775 6.797167 4.136754 11.234232 6.777466 11 12 13 14 15 11 C 0.000000 12 C 2.507492 0.000000 13 C 3.426941 1.547503 0.000000 14 C 4.698551 2.530397 1.561129 0.000000 15 C 5.861105 3.896547 2.548969 1.529006 0.000000 16 C 5.369033 2.891653 2.505608 1.499202 2.477743 17 C 7.061176 4.642930 4.775895 3.903956 4.685752 18 C 6.700543 4.260868 4.244025 3.657666 4.329552 19 C 10.726443 8.843500 8.896627 8.886679 9.195245 20 C 7.537188 5.240656 5.257458 4.914581 5.441769 21 C 8.495608 6.283387 6.501565 6.128397 6.734159 22 C 9.452812 7.360911 7.564885 7.319992 7.836865 23 C 9.557516 7.552625 7.597667 7.512105 7.872107 24 C 8.716493 6.711574 6.566861 6.564449 6.804935 25 C 7.673547 5.513268 5.313581 5.206450 5.503880 26 C 3.272108 2.526763 1.516911 2.515673 3.005901 27 C 3.979681 3.630197 2.524335 3.557451 3.574427 28 C 4.563798 4.767140 3.792832 4.698193 4.578842 29 C 4.595423 5.104091 4.332911 5.070868 5.084128 30 C 3.987305 4.385669 3.832032 4.403619 4.703268 31 C 3.276387 3.084967 2.547517 3.130451 3.707538 32 H 3.119893 4.447628 5.127865 6.640191 7.571823 33 H 1.077384 2.827669 3.677452 4.707320 5.882590 34 H 4.652851 2.617256 1.920181 2.505692 3.040649 35 H 4.650622 2.758515 2.158494 1.090113 2.155236 36 H 7.931848 5.585967 5.826697 4.937436 5.690536 37 H 8.646706 6.439019 6.792864 6.298266 7.021405 38 H 10.263881 8.222166 8.525283 8.251430 8.816786 39 H 9.039358 7.172833 6.907078 7.035374 7.137387 40 H 7.155891 5.029563 4.594391 4.575024 4.723029 41 H 4.471117 3.882941 2.718491 3.785194 3.665337 42 H 5.418766 6.151034 5.412202 6.114645 6.041178 43 H 4.457495 5.044655 4.676066 5.090824 5.453520 44 H 2.653066 1.086915 2.180419 2.667932 4.137288 45 H 3.279073 1.087603 2.157068 2.840150 4.205570 46 H 6.161891 4.167622 2.765957 2.155793 1.088097 47 H 6.755828 4.689156 3.499580 2.165697 1.088619 48 H 5.811348 4.236013 2.803072 2.164681 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.425410 0.000000 18 C 2.222774 1.367128 0.000000 19 C 7.717339 6.598691 5.686108 0.000000 20 C 3.586004 2.530526 1.466151 4.220047 0.000000 21 C 4.711680 3.019426 2.496237 3.709492 1.398137 22 C 5.962642 4.395019 3.763842 2.447143 2.416661 23 C 6.306149 5.195537 4.258303 1.427812 2.792236 24 C 5.521384 4.933844 3.752536 2.448200 2.416609 25 C 4.140994 3.756436 2.478202 3.711443 1.397559 26 C 3.835266 6.192553 5.728590 10.280593 6.745021 27 C 4.832324 7.195245 6.543431 10.566939 7.381753 28 C 6.074868 8.472252 7.887048 11.912204 8.757767 29 C 6.521071 8.908564 8.512574 12.927072 9.528911 30 C 5.824397 8.126205 7.909460 12.702175 9.051466 31 C 4.494980 6.773402 6.558165 11.442460 7.717279 32 H 7.039823 8.459046 7.685553 10.041057 7.979472 33 H 5.485204 7.208760 7.030508 11.452477 8.019824 34 H 2.503648 4.249299 3.238408 7.107530 3.831383 35 H 2.116673 4.255869 4.324773 9.777413 5.690272 36 H 3.480404 1.076056 2.205487 6.594697 2.930947 37 H 4.819554 2.726491 2.720138 4.572629 2.154179 38 H 6.849999 5.056392 4.635802 2.664716 3.396907 39 H 6.159560 5.870823 4.619178 2.667141 3.396641 40 H 3.755862 4.023295 2.673797 4.583905 2.142620 41 H 4.855594 7.116030 6.287208 9.838416 6.944578 42 H 7.578585 9.968317 9.584856 13.950860 10.597861 43 H 6.467109 8.670227 8.595817 13.570308 9.808509 44 H 3.050649 4.666845 4.602587 9.546734 5.747197 45 H 2.621847 3.920336 3.444845 7.860533 4.307030 46 H 2.745749 4.790412 4.148547 8.479551 5.022503 47 H 2.700176 4.528986 4.396958 9.376827 5.560219 48 H 3.427234 5.715116 5.378401 10.156580 6.479545 21 22 23 24 25 21 C 0.000000 22 C 1.381194 0.000000 23 C 2.404696 1.398172 0.000000 24 C 2.780672 2.419160 1.396986 0.000000 25 C 2.407824 2.781466 2.405197 1.382456 0.000000 26 C 8.010437 9.054308 9.017916 7.917487 6.705577 27 C 8.711332 9.629380 9.397466 8.181063 7.086253 28 C 10.088214 11.011384 10.762529 9.527843 8.452549 29 C 10.816226 11.836500 11.716786 10.542354 9.389633 30 C 10.267544 11.381435 11.422413 10.346400 9.112532 31 C 8.909742 10.042603 10.138067 9.111325 7.850438 32 H 8.859754 9.422977 9.178474 8.326503 7.691856 33 H 8.965822 10.018721 10.224583 9.407376 8.281635 34 H 5.161852 6.039016 5.864704 4.735536 3.559327 35 H 6.795793 8.059337 8.379486 7.516667 6.144860 36 H 2.916151 4.237659 5.263257 5.278201 4.283539 37 H 1.081002 2.127648 3.379902 3.861484 3.391662 38 H 2.141450 1.080256 2.149756 3.396616 3.861688 39 H 3.860971 3.396955 2.148863 1.080315 2.142152 40 H 3.384470 3.861224 3.385783 2.138435 1.079798 41 H 8.297451 9.103380 8.738238 7.465188 6.468027 42 H 11.891425 12.903190 12.758013 11.564115 10.430528 43 H 10.972630 12.136849 12.263517 11.238043 9.974273 44 H 6.687983 7.863542 8.214868 7.471961 6.225762 45 H 5.276127 6.330535 6.569930 5.821128 4.657008 46 H 6.378094 7.351717 7.219056 6.058809 4.838049 47 H 6.761590 7.902705 8.040234 7.066818 5.765410 48 H 7.788488 8.875647 8.857919 7.737291 6.466781 26 27 28 29 30 26 C 0.000000 27 C 1.390843 0.000000 28 C 2.398655 1.382612 0.000000 29 C 2.816027 2.424465 1.382412 0.000000 30 C 2.437074 2.783414 2.377692 1.387731 0.000000 31 C 1.389658 2.373258 2.711950 2.385199 1.380110 32 H 5.183490 5.182819 5.782348 6.348284 6.342694 33 H 3.340241 4.224863 4.646640 4.370502 3.508224 34 H 3.183017 3.590407 4.972396 5.854282 5.615973 35 H 2.705438 3.936473 4.874056 4.942964 4.030481 36 H 7.235958 8.264001 9.534043 9.935009 9.104285 37 H 8.304151 9.142867 10.501383 11.113235 10.441426 38 H 10.027461 10.649609 12.032210 12.824555 12.320931 39 H 8.147584 8.229607 9.529085 10.638421 10.582158 40 H 5.892500 6.152809 7.500160 8.492541 8.312005 41 H 2.140567 1.078112 2.142557 3.396468 3.861432 42 H 3.895370 3.394929 2.139103 1.079619 2.158967 43 H 3.399962 3.862728 3.372343 2.159775 1.079916 44 H 2.887012 4.182731 5.160535 5.220509 4.249730 45 H 3.444927 4.433606 5.670265 6.125475 5.452999 46 H 3.359194 3.616844 4.722809 5.487930 5.324366 47 H 3.998258 4.617606 5.529450 5.916086 5.449252 48 H 2.664537 3.043433 3.801001 4.218037 3.951755 31 32 33 34 35 31 C 0.000000 32 H 5.784921 0.000000 33 H 2.897889 4.150035 0.000000 34 H 4.418031 5.319484 5.200119 0.000000 35 H 2.795797 7.020206 4.412445 3.510863 0.000000 36 H 7.755262 9.303780 8.052668 5.284449 5.196721 37 H 9.066033 9.275561 9.017822 5.699265 6.814709 38 H 10.967946 10.217446 10.811808 7.063270 8.930246 39 H 9.418735 8.366745 9.793700 5.001710 8.048084 40 H 7.106887 7.203025 7.770231 2.753748 5.593366 41 H 3.357589 5.080153 4.917401 3.149791 4.415068 42 H 3.376613 7.039580 5.143387 6.903033 5.941013 43 H 2.128565 7.028472 3.755590 6.533559 4.520533 44 H 2.960269 5.149506 2.562769 3.526834 2.457739 45 H 4.132077 4.662043 3.720873 2.376762 3.251343 46 H 4.351170 7.430385 6.361103 2.581156 3.053565 47 H 4.501220 8.586115 6.690165 3.872754 2.513858 48 H 3.199967 7.619240 5.749626 3.675953 2.478453 36 37 38 39 40 36 H 0.000000 37 H 2.283556 0.000000 38 H 4.694997 2.453450 0.000000 39 H 6.291094 4.941749 4.287088 0.000000 40 H 4.752805 4.282704 4.941461 2.469768 0.000000 41 H 8.189366 8.841140 10.147736 7.409394 5.483267 42 H 10.990029 12.191738 13.895887 11.621833 9.514016 43 H 9.595149 11.060886 13.042048 11.528052 9.220033 44 H 5.530403 6.675695 8.659994 8.024436 5.823804 45 H 4.820563 5.442126 7.169044 6.361070 4.323311 46 H 5.807052 6.822096 8.376485 6.278611 3.953128 47 H 5.430831 6.960023 8.834574 7.472838 5.096745 48 H 6.718932 8.081148 9.867299 7.989599 5.618350 41 42 43 44 45 41 H 0.000000 42 H 4.275929 0.000000 43 H 4.940800 2.519933 0.000000 44 H 4.640669 6.229936 4.702391 0.000000 45 H 4.474392 7.182395 6.118840 1.768791 0.000000 46 H 3.382039 6.440509 6.187223 4.648652 4.319711 47 H 4.731612 6.820515 6.074858 4.775409 4.899777 48 H 3.324445 5.108109 4.707145 4.427838 4.770881 46 47 48 46 H 0.000000 47 H 1.770494 0.000000 48 H 1.767592 1.767883 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393427 0.0703518 0.0656439 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.7057997632 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.6659772089 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65150.chk" B after Tr= -0.000017 -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= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2322 102. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2828 1456. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54787844 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 -0.000000365 0.000000554 -0.000000626 2 9 0.000000994 0.000001054 0.000000242 3 9 0.000001021 0.000000755 0.000000441 4 8 0.000000092 0.000000002 0.000000104 5 7 0.000000811 0.000000009 0.000000688 6 7 0.000000591 -0.000000485 0.000000869 7 7 0.000001211 -0.000000107 0.000001225 8 7 -0.000000539 -0.000000049 -0.000000251 9 7 -0.000002101 -0.000002288 -0.000000526 10 6 0.000001020 -0.000000633 0.000001287 11 6 0.000001076 0.000000025 0.000001003 12 6 0.000000462 0.000000131 0.000000383 13 6 0.000000346 0.000000378 0.000000073 14 6 0.000000098 0.000000639 -0.000000299 15 6 -0.000000049 0.000000831 -0.000000574 16 6 -0.000000144 0.000000337 -0.000000401 17 6 -0.000000539 -0.000000015 -0.000000625 18 6 -0.000000641 -0.000000251 -0.000000549 19 6 -0.000001669 -0.000002075 -0.000000325 20 6 -0.000001050 -0.000000648 -0.000000567 21 6 -0.000001263 -0.000000885 -0.000000706 22 6 -0.000001704 -0.000001243 -0.000000527 23 6 -0.000001627 -0.000001471 -0.000000598 24 6 -0.000001368 -0.000001220 -0.000000689 25 6 -0.000001183 -0.000000796 -0.000000447 26 6 0.000000689 0.000000631 0.000000201 27 6 0.000000653 0.000000574 0.000000328 28 6 0.000001016 0.000000815 0.000000426 29 6 0.000001297 0.000001192 0.000000445 30 6 0.000001263 0.000001265 0.000000441 31 6 0.000001006 0.000000953 0.000000319 32 1 0.000001022 -0.000000805 0.000001402 33 1 0.000001347 0.000000409 0.000000937 34 1 -0.000000131 -0.000000132 -0.000000061 35 1 0.000000307 0.000000901 -0.000000265 36 1 -0.000000865 -0.000000033 -0.000000754 37 1 -0.000001181 -0.000000795 -0.000000602 38 1 -0.000001690 -0.000001530 -0.000000561 39 1 -0.000001365 -0.000001425 -0.000000422 40 1 -0.000000902 -0.000000669 -0.000000384 41 1 0.000000456 0.000000306 0.000000229 42 1 0.000001541 0.000001390 0.000000545 43 1 0.000001519 0.000001520 0.000000455 44 1 0.000000630 0.000000360 0.000000333 45 1 0.000000221 -0.000000136 0.000000270 46 1 -0.000000255 0.000000577 -0.000000577 47 1 -0.000000230 0.000001026 -0.000000830 48 1 0.000000170 0.000001055 -0.000000480 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002288 RMS 0.000000861 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 0.000000035 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 75 DE= 1.05D-11 DEPred=-2.37D-11 R=-4.42D-01 Trust test=-4.42D-01 RLast= 5.60D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 0 1 1 -1 0 0 Eigenvalues --- 0.00166 0.00207 0.00296 0.00361 0.00694 Eigenvalues --- 0.00864 0.01132 0.01363 0.01698 0.01759 Eigenvalues --- 0.01834 0.01868 0.01938 0.02112 0.02125 Eigenvalues --- 0.02183 0.02193 0.02221 0.02230 0.02237 Eigenvalues --- 0.02246 0.02257 0.02267 0.02281 0.02287 Eigenvalues --- 0.02304 0.02311 0.02317 0.02334 0.02398 Eigenvalues --- 0.02501 0.02593 0.02656 0.03770 0.04558 Eigenvalues --- 0.04864 0.05007 0.05385 0.05449 0.05601 Eigenvalues --- 0.05707 0.05999 0.06438 0.06731 0.07206 Eigenvalues --- 0.07597 0.08146 0.08300 0.09526 0.12789 Eigenvalues --- 0.15491 0.15585 0.15879 0.15922 0.15991 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16017 Eigenvalues --- 0.16033 0.16121 0.16231 0.16691 0.17110 Eigenvalues --- 0.19025 0.19621 0.20919 0.22059 0.22212 Eigenvalues --- 0.22736 0.23019 0.23094 0.23751 0.24072 Eigenvalues --- 0.24457 0.24638 0.24886 0.25005 0.25013 Eigenvalues --- 0.25489 0.25765 0.25994 0.26221 0.27326 Eigenvalues --- 0.29648 0.29806 0.30605 0.30961 0.32492 Eigenvalues --- 0.33765 0.34598 0.34756 0.34988 0.35050 Eigenvalues --- 0.35133 0.35299 0.35501 0.35872 0.35953 Eigenvalues --- 0.35992 0.36022 0.36033 0.36054 0.36190 Eigenvalues --- 0.36492 0.36532 0.36687 0.37332 0.38227 Eigenvalues --- 0.39236 0.41365 0.41506 0.42875 0.42987 Eigenvalues --- 0.43451 0.44218 0.46130 0.46447 0.47143 Eigenvalues --- 0.47251 0.47526 0.47980 0.48313 0.48574 Eigenvalues --- 0.48845 0.50129 0.50816 0.52591 0.52864 Eigenvalues --- 0.53049 0.53876 0.54782 0.56134 0.60719 Eigenvalues --- 0.64755 0.68642 1.29068 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 75 74 73 72 71 70 69 68 67 66 RFO step: Lambda=-8.02035623D-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= 1.65635689D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000894 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27545 0.00000 0.00000 0.00000 0.00000 3.27545 R2 3.23734 0.00000 0.00000 0.00000 0.00000 3.23734 R3 2.56532 -0.00000 0.00000 -0.00000 -0.00000 2.56532 R4 2.53478 0.00000 0.00000 0.00000 0.00000 2.53478 R5 2.65006 -0.00000 0.00000 0.00000 0.00000 2.65006 R6 1.83392 -0.00000 0.00000 -0.00000 -0.00000 1.83392 R7 2.54775 -0.00000 0.00000 -0.00000 -0.00000 2.54774 R8 2.54093 -0.00000 0.00000 -0.00000 -0.00000 2.54093 R9 2.72097 -0.00000 0.00000 0.00000 0.00000 2.72097 R10 2.49165 -0.00000 0.00000 -0.00000 -0.00000 2.49165 R11 2.56303 0.00000 0.00000 0.00000 0.00000 2.56303 R12 2.48691 -0.00000 0.00000 0.00000 0.00000 2.48691 R13 2.45779 -0.00000 0.00000 -0.00000 -0.00000 2.45779 R14 2.60049 -0.00000 0.00000 -0.00000 -0.00000 2.60049 R15 2.18994 0.00000 0.00000 0.00000 0.00000 2.18994 R16 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R17 2.03596 -0.00000 0.00000 -0.00000 -0.00000 2.03596 R18 2.92436 -0.00000 0.00000 -0.00000 -0.00000 2.92436 R19 2.05397 -0.00000 0.00000 -0.00000 -0.00000 2.05397 R20 2.05527 -0.00000 0.00000 -0.00000 -0.00000 2.05527 R21 2.95011 0.00000 0.00000 -0.00000 -0.00000 2.95011 R22 2.86655 -0.00000 0.00000 -0.00000 -0.00000 2.86655 R23 2.88940 0.00000 0.00000 0.00000 0.00000 2.88940 R24 2.83308 0.00000 0.00000 0.00000 0.00000 2.83308 R25 2.06002 0.00000 0.00000 0.00000 0.00000 2.06002 R26 2.05621 -0.00000 0.00000 -0.00000 -0.00000 2.05621 R27 2.05719 0.00000 0.00000 0.00000 0.00000 2.05719 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58350 -0.00000 0.00000 -0.00000 -0.00000 2.58350 R30 2.03345 0.00000 0.00000 -0.00000 -0.00000 2.03345 R31 2.77062 -0.00000 0.00000 -0.00000 -0.00000 2.77062 R32 2.69817 0.00000 0.00000 0.00000 0.00000 2.69818 R33 2.64210 -0.00000 0.00000 -0.00000 -0.00000 2.64210 R34 2.64100 -0.00000 0.00000 -0.00000 -0.00000 2.64100 R35 2.61008 0.00000 0.00000 0.00000 0.00000 2.61008 R36 2.04280 -0.00000 0.00000 -0.00000 -0.00000 2.04280 R37 2.64216 0.00000 0.00000 0.00000 0.00000 2.64216 R38 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R39 2.63992 0.00000 0.00000 0.00000 0.00000 2.63992 R40 2.61246 -0.00000 0.00000 0.00000 0.00000 2.61246 R41 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R42 2.04052 -0.00000 0.00000 -0.00000 -0.00000 2.04052 R43 2.62831 -0.00000 0.00000 -0.00000 -0.00000 2.62831 R44 2.62607 -0.00000 0.00000 -0.00000 -0.00000 2.62607 R45 2.61276 0.00000 0.00000 -0.00000 -0.00000 2.61276 R46 2.03734 -0.00000 0.00000 -0.00000 -0.00000 2.03734 R47 2.61238 0.00000 0.00000 0.00000 0.00000 2.61238 R48 2.62243 0.00000 0.00000 0.00000 0.00000 2.62243 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60803 -0.00000 0.00000 0.00000 0.00000 2.60803 R51 2.04075 0.00000 0.00000 0.00000 0.00000 2.04075 A1 1.56128 -0.00000 0.00000 -0.00000 -0.00000 1.56128 A2 1.86094 0.00000 0.00000 -0.00000 -0.00000 1.86094 A3 1.91584 0.00000 0.00000 0.00000 0.00000 1.91584 A4 2.12337 -0.00000 0.00000 -0.00000 -0.00000 2.12337 A5 2.24138 -0.00000 0.00000 0.00000 0.00000 2.24138 A6 1.78269 -0.00000 0.00000 0.00000 0.00000 1.78269 A7 1.78443 -0.00000 0.00000 0.00000 0.00000 1.78443 A8 1.95915 0.00000 0.00000 0.00000 0.00000 1.95915 A9 2.01394 -0.00000 0.00000 -0.00000 -0.00000 2.01394 A10 2.12032 0.00000 0.00000 0.00000 0.00000 2.12032 A11 2.14890 0.00000 0.00000 -0.00000 -0.00000 2.14890 A12 1.92785 0.00000 0.00000 -0.00000 -0.00000 1.92785 A13 2.13772 0.00000 0.00000 0.00000 0.00000 2.13772 A14 2.21756 -0.00000 0.00000 -0.00000 -0.00000 2.21756 A15 1.97336 -0.00000 0.00000 -0.00000 -0.00000 1.97336 A16 1.88252 0.00000 0.00000 0.00000 0.00000 1.88252 A17 1.88178 0.00000 0.00000 -0.00000 -0.00000 1.88178 A18 1.92858 0.00000 0.00000 0.00000 0.00000 1.92858 A19 1.89594 0.00000 0.00000 0.00000 0.00000 1.89594 A20 1.90001 -0.00000 0.00000 0.00000 0.00000 1.90001 A21 1.91750 -0.00000 0.00000 -0.00000 -0.00000 1.91750 A22 1.92777 -0.00000 0.00000 -0.00000 -0.00000 1.92777 A23 1.86460 0.00000 0.00000 -0.00000 -0.00000 1.86460 A24 1.90196 0.00000 0.00000 0.00000 0.00000 1.90196 A25 1.93874 0.00000 0.00000 0.00000 0.00000 1.93874 A26 1.91326 -0.00000 0.00000 -0.00000 -0.00000 1.91326 A27 1.93988 -0.00000 0.00000 0.00000 0.00000 1.93988 A28 1.91813 0.00000 0.00000 0.00000 0.00000 1.91813 A29 1.87935 0.00000 0.00000 -0.00000 -0.00000 1.87935 A30 1.91655 -0.00000 0.00000 -0.00000 -0.00000 1.91655 A31 1.91307 0.00000 0.00000 -0.00000 -0.00000 1.91307 A32 1.89601 -0.00000 0.00000 -0.00000 -0.00000 1.89601 A33 1.91589 -0.00000 0.00000 -0.00000 -0.00000 1.91589 A34 1.92905 -0.00000 0.00000 0.00000 0.00000 1.92905 A35 1.92775 0.00000 0.00000 0.00000 0.00000 1.92775 A36 1.89987 0.00000 0.00000 0.00000 0.00000 1.89987 A37 1.89542 0.00000 0.00000 0.00000 0.00000 1.89542 A38 1.89522 -0.00000 0.00000 -0.00000 -0.00000 1.89522 A39 1.98525 -0.00000 0.00000 -0.00000 -0.00000 1.98525 A40 2.14614 -0.00000 0.00000 -0.00000 -0.00000 2.14614 A41 2.15178 0.00000 0.00000 0.00000 0.00000 2.15178 A42 1.92914 0.00000 0.00000 0.00000 0.00000 1.92914 A43 2.10859 -0.00000 0.00000 -0.00000 -0.00000 2.10859 A44 2.24521 -0.00000 0.00000 0.00000 0.00000 2.24521 A45 1.98991 0.00000 0.00000 -0.00000 -0.00000 1.98991 A46 2.08527 0.00000 0.00000 0.00000 0.00000 2.08527 A47 2.20796 -0.00000 0.00000 0.00000 0.00000 2.20796 A48 2.11620 -0.00000 0.00000 0.00000 0.00000 2.11620 A49 2.09149 -0.00000 0.00000 0.00000 0.00000 2.09149 A50 2.07549 0.00000 0.00000 -0.00000 -0.00000 2.07549 A51 2.10840 0.00000 0.00000 0.00000 0.00000 2.10840 A52 2.09659 0.00000 0.00000 0.00000 0.00000 2.09659 A53 2.07806 -0.00000 0.00000 -0.00000 -0.00000 2.07806 A54 2.09106 -0.00000 0.00000 -0.00000 -0.00000 2.09106 A55 2.10181 0.00000 0.00000 0.00000 0.00000 2.10181 A56 2.09028 -0.00000 0.00000 -0.00000 -0.00000 2.09028 A57 2.09400 0.00000 0.00000 0.00000 0.00000 2.09400 A58 2.09695 0.00000 0.00000 0.00000 0.00000 2.09695 A59 2.09223 -0.00000 0.00000 -0.00000 -0.00000 2.09223 A60 2.09169 -0.00000 0.00000 -0.00000 -0.00000 2.09169 A61 2.09049 -0.00000 0.00000 -0.00000 -0.00000 2.09049 A62 2.10100 0.00000 0.00000 0.00000 0.00000 2.10100 A63 2.10747 0.00000 0.00000 0.00000 0.00000 2.10747 A64 2.08015 -0.00000 0.00000 0.00000 0.00000 2.08015 A65 2.09555 -0.00000 0.00000 -0.00000 -0.00000 2.09555 A66 2.10181 0.00000 0.00000 -0.00000 -0.00000 2.10181 A67 2.13590 -0.00000 0.00000 0.00000 0.00000 2.13590 A68 2.04547 0.00000 0.00000 0.00000 0.00000 2.04547 A69 2.08975 0.00000 0.00000 0.00000 0.00000 2.08975 A70 2.08893 0.00000 0.00000 0.00000 0.00000 2.08893 A71 2.10449 -0.00000 0.00000 -0.00000 -0.00000 2.10449 A72 2.07042 0.00000 0.00000 0.00000 0.00000 2.07042 A73 2.07429 -0.00000 0.00000 -0.00000 -0.00000 2.07429 A74 2.13847 -0.00000 0.00000 0.00000 0.00000 2.13847 A75 2.06400 -0.00000 0.00000 -0.00000 -0.00000 2.06400 A76 2.09697 0.00000 0.00000 0.00000 0.00000 2.09697 A77 2.12219 0.00000 0.00000 0.00000 0.00000 2.12219 A78 2.07743 -0.00000 0.00000 -0.00000 -0.00000 2.07743 A79 2.12314 0.00000 0.00000 -0.00000 -0.00000 2.12314 A80 2.08261 0.00000 0.00000 0.00000 0.00000 2.08261 A81 2.07537 -0.00000 0.00000 0.00000 0.00000 2.07537 A82 2.05636 -0.00000 0.00000 -0.00000 -0.00000 2.05636 A83 2.15123 0.00000 0.00000 0.00000 0.00000 2.15123 A84 3.14006 0.00000 0.00000 0.00000 0.00000 3.14006 A85 3.14322 0.00000 0.00000 -0.00000 -0.00000 3.14322 D1 -0.00011 -0.00000 0.00000 -0.00000 -0.00000 -0.00011 D2 3.13486 -0.00000 0.00000 -0.00000 -0.00000 3.13486 D3 0.00582 0.00000 0.00000 -0.00000 -0.00000 0.00582 D4 -3.11403 0.00000 0.00000 -0.00000 -0.00000 -3.11403 D5 1.19293 0.00000 0.00000 -0.00000 -0.00000 1.19293 D6 -0.90578 -0.00000 0.00000 -0.00000 -0.00000 -0.90578 D7 -2.98556 0.00000 0.00000 -0.00000 -0.00000 -2.98556 D8 0.00637 0.00000 0.00000 0.00000 0.00000 0.00637 D9 3.07665 0.00000 0.00000 0.00000 0.00000 3.07665 D10 -0.00848 -0.00000 0.00000 -0.00000 -0.00000 -0.00848 D11 -3.13962 -0.00000 0.00000 0.00000 0.00000 -3.13962 D12 -3.07259 -0.00000 0.00000 -0.00000 -0.00000 -3.07259 D13 0.07945 -0.00000 0.00000 -0.00000 -0.00000 0.07945 D14 -1.38410 -0.00000 0.00000 -0.00000 -0.00000 -1.38410 D15 2.76128 -0.00000 0.00000 -0.00000 -0.00000 2.76128 D16 0.71209 -0.00000 0.00000 -0.00000 -0.00000 0.71209 D17 1.67181 -0.00000 0.00000 -0.00000 -0.00000 1.67181 D18 -0.46600 -0.00000 0.00000 -0.00000 -0.00000 -0.46600 D19 -2.51518 -0.00000 0.00000 -0.00000 -0.00000 -2.51518 D20 -0.00246 -0.00000 0.00000 -0.00000 -0.00000 -0.00246 D21 3.13092 -0.00000 0.00000 -0.00000 -0.00000 3.13092 D22 -0.00238 0.00000 0.00000 0.00000 0.00000 -0.00238 D23 -3.13562 0.00000 0.00000 0.00000 0.00000 -3.13562 D24 0.00638 -0.00000 0.00000 0.00000 0.00000 0.00638 D25 3.13693 0.00000 0.00000 -0.00000 -0.00000 3.13693 D26 -0.00567 0.00000 0.00000 0.00000 0.00000 -0.00567 D27 -3.14061 0.00000 0.00000 0.00000 0.00000 -3.14061 D28 0.01041 -0.00000 0.00000 -0.00000 -0.00000 0.01041 D29 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D30 1.22801 -0.00000 0.00000 -0.00000 -0.00000 1.22801 D31 -2.94089 -0.00000 0.00000 -0.00000 -0.00000 -2.94089 D32 -0.83127 -0.00000 0.00000 -0.00000 -0.00000 -0.83127 D33 -2.94327 -0.00000 0.00000 -0.00000 -0.00000 -2.94327 D34 -0.82898 0.00000 0.00000 -0.00000 -0.00000 -0.82898 D35 1.28064 -0.00000 0.00000 -0.00000 -0.00000 1.28064 D36 -0.86007 -0.00000 0.00000 -0.00000 -0.00000 -0.86007 D37 1.25422 0.00000 0.00000 -0.00000 -0.00000 1.25421 D38 -2.91935 -0.00000 0.00000 -0.00000 -0.00000 -2.91935 D39 -0.96851 0.00000 0.00000 -0.00000 -0.00000 -0.96851 D40 1.15675 -0.00000 0.00000 -0.00000 -0.00000 1.15674 D41 -3.06405 0.00000 0.00000 -0.00000 -0.00000 -3.06405 D42 -3.07651 0.00000 0.00000 -0.00000 -0.00000 -3.07651 D43 -0.95125 -0.00000 0.00000 -0.00000 -0.00000 -0.95125 D44 1.11114 0.00000 0.00000 -0.00000 -0.00000 1.11114 D45 1.08152 -0.00000 0.00000 -0.00000 -0.00000 1.08152 D46 -3.07641 -0.00000 0.00000 -0.00000 -0.00000 -3.07641 D47 -1.01402 -0.00000 0.00000 -0.00000 -0.00000 -1.01402 D48 0.07373 0.00000 0.00000 0.00000 0.00000 0.07373 D49 -3.07216 -0.00000 0.00000 0.00000 0.00000 -3.07216 D50 2.16480 0.00000 0.00000 0.00000 0.00000 2.16480 D51 -0.98109 -0.00000 0.00000 0.00000 0.00000 -0.98109 D52 -2.01543 0.00000 0.00000 0.00000 0.00000 -2.01543 D53 1.12187 0.00000 0.00000 0.00000 0.00000 1.12187 D54 1.01590 0.00000 0.00000 -0.00000 -0.00000 1.01590 D55 3.11179 0.00000 0.00000 -0.00000 -0.00000 3.11179 D56 -1.07365 0.00000 0.00000 -0.00000 -0.00000 -1.07365 D57 -1.11027 -0.00000 0.00000 -0.00000 -0.00000 -1.11027 D58 0.98562 -0.00000 0.00000 -0.00000 -0.00000 0.98562 D59 3.08336 -0.00000 0.00000 -0.00000 -0.00000 3.08336 D60 3.09133 0.00000 0.00000 -0.00000 -0.00000 3.09133 D61 -1.09597 0.00000 0.00000 -0.00000 -0.00000 -1.09597 D62 1.00177 0.00000 0.00000 -0.00000 -0.00000 1.00177 D63 2.29777 0.00000 0.00000 0.00001 0.00001 2.29778 D64 -0.85108 0.00000 0.00000 0.00000 0.00000 -0.85108 D65 -1.84630 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0.00567 D84 3.13991 0.00000 0.00000 -0.00000 -0.00000 3.13991 D85 0.00561 0.00000 0.00000 -0.00000 -0.00000 0.00561 D86 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D87 -3.11845 -0.00000 0.00000 -0.00000 -0.00000 -3.11845 D88 0.01439 -0.00000 0.00000 -0.00000 -0.00000 0.01439 D89 3.13984 0.00000 0.00000 0.00000 0.00000 3.13984 D90 0.00067 -0.00000 0.00000 -0.00000 -0.00000 0.00067 D91 0.00694 -0.00000 0.00000 -0.00000 -0.00000 0.00693 D92 -3.13223 -0.00000 0.00000 -0.00000 -0.00000 -3.13223 D93 3.14032 -0.00000 0.00000 -0.00000 -0.00000 3.14032 D94 0.00122 -0.00000 0.00000 -0.00000 -0.00000 0.00122 D95 -0.00370 -0.00000 0.00000 0.00000 0.00000 -0.00370 D96 3.14038 -0.00000 0.00000 0.00000 0.00000 3.14038 D97 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D98 -3.13370 0.00000 0.00000 0.00000 0.00000 -3.13370 D99 3.13956 0.00000 0.00000 0.00000 0.00000 3.13956 D100 0.00539 -0.00000 0.00000 0.00000 0.00000 0.00539 D101 3.13400 -0.00000 0.00000 -0.00000 -0.00000 3.13400 D102 -0.01415 -0.00000 0.00000 -0.00000 -0.00000 -0.01415 D103 -0.00351 -0.00000 0.00000 -0.00000 -0.00000 -0.00351 D104 3.13152 0.00000 0.00000 0.00000 0.00000 3.13152 D105 0.03077 0.00000 0.00000 0.00000 0.00000 0.03077 D106 -3.13430 0.00000 0.00000 0.00000 0.00000 -3.13430 D107 -3.11498 0.00000 0.00000 -0.00000 -0.00000 -3.11498 D108 0.00313 0.00000 0.00000 -0.00000 -0.00000 0.00313 D109 -3.14026 0.00000 0.00000 0.00000 0.00000 -3.14026 D110 -0.00066 0.00000 0.00000 -0.00000 -0.00000 -0.00066 D111 0.00795 -0.00000 0.00000 -0.00000 -0.00000 0.00795 D112 -3.13564 -0.00000 0.00000 -0.00000 -0.00000 -3.13564 D113 -3.13826 -0.00000 0.00000 -0.00000 -0.00000 -3.13826 D114 -0.00363 -0.00000 0.00000 -0.00000 -0.00000 -0.00363 D115 0.00534 0.00000 0.00000 0.00000 0.00000 0.00534 D116 3.13996 0.00000 0.00000 0.00000 0.00000 3.13996 D117 -0.00564 -0.00000 0.00000 -0.00000 -0.00000 -0.00564 D118 3.13151 -0.00000 0.00000 0.00000 0.00000 3.13151 D119 -3.14016 -0.00000 0.00000 -0.00000 -0.00000 -3.14016 D120 -0.00302 -0.00000 0.00000 0.00000 0.00000 -0.00302 D121 3.11986 0.00000 0.00000 0.00000 0.00000 3.11986 D122 0.00151 0.00000 0.00000 0.00000 0.00000 0.00151 D123 -0.01739 -0.00000 0.00000 0.00000 0.00000 -0.01739 D124 -3.13574 -0.00000 0.00000 -0.00000 -0.00000 -3.13574 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000054 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.135269D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901145 8.086291 6.690735 2 9 0 -1.728373 11.014375 3.034125 3 9 0 2.309242 9.219952 -0.088452 4 8 0 1.183027 8.321564 4.465792 5 7 0 1.082095 11.276538 4.991514 6 7 0 2.353293 11.065675 5.388074 7 7 0 2.189099 12.999846 4.228913 8 7 0 -0.473189 7.322533 6.508627 9 7 0 3.562752 4.012982 12.045124 10 6 0 2.973036 12.125800 4.907903 11 6 0 1.006455 12.426900 4.299483 12 6 0 0.044182 10.308589 5.234526 13 6 0 0.064050 9.132851 4.228537 14 6 0 -1.251565 8.307414 4.386441 15 6 0 -1.243526 7.077575 3.477985 16 6 0 -1.419506 7.883119 5.814508 17 6 0 -2.169784 7.365906 8.062215 18 6 0 -0.873566 7.026031 7.791394 19 6 0 2.812857 4.525964 11.325764 20 6 0 0.072007 6.389151 8.713279 21 6 0 -0.186714 6.321777 10.085617 22 6 0 0.705737 5.710509 10.944441 23 6 0 1.886737 5.156818 10.440905 24 6 0 2.159043 5.224976 9.072411 25 6 0 1.257266 5.835905 8.221089 26 6 0 0.181202 9.636756 2.802573 27 6 0 1.215634 9.197577 1.983113 28 6 0 1.303588 9.659264 0.682834 29 6 0 0.394444 10.553038 0.148338 30 6 0 -0.638784 11.002661 0.958323 31 6 0 -0.723226 10.538853 2.255418 32 1 0 4.028609 12.277132 5.059667 33 1 0 0.081369 12.794392 3.887265 34 1 0 1.035051 7.887701 5.321172 35 1 0 -2.084293 8.956766 4.115790 36 1 0 -2.728240 7.215787 8.969677 37 1 0 -1.085693 6.764896 10.490646 38 1 0 0.501074 5.664467 12.004132 39 1 0 3.072574 4.797618 8.685234 40 1 0 1.460700 5.884143 7.161726 41 1 0 1.945494 8.504574 2.369605 42 1 0 0.500685 10.889588 -0.871968 43 1 0 -1.373830 11.707984 0.599931 44 1 0 -0.910526 10.826670 5.195702 45 1 0 0.187951 9.910934 6.236566 46 1 0 -0.383971 6.452759 3.711920 47 1 0 -2.151505 6.493588 3.618073 48 1 0 -1.181176 7.376823 2.433267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829065 0.000000 3 F 8.625004 5.410432 0.000000 4 O 4.656842 4.216297 4.776673 0.000000 5 N 5.378776 3.434943 5.616181 3.003072 0.000000 6 N 6.179220 4.712080 5.779357 3.122543 1.348209 7 N 7.490939 4.551505 5.739484 4.791098 2.185591 8 N 2.551755 5.222772 7.406994 2.813234 4.511618 9 N 9.329699 12.578299 13.263011 9.037324 10.424314 10 C 7.348613 5.181656 5.817915 4.227506 2.074583 11 C 6.310967 3.328008 5.588894 4.112496 1.344604 12 C 3.966623 2.912362 5.886401 2.415820 1.439876 13 C 3.993756 2.859988 4.866710 1.402351 2.492778 14 C 2.842495 3.063290 5.791091 2.435926 3.824628 15 C 3.753261 3.991301 5.470961 2.900247 5.032948 16 C 1.733293 4.198892 7.108841 2.963857 4.295419 17 C 1.713126 6.227990 9.483276 5.008880 5.941125 18 C 2.539030 6.266513 8.776988 4.119175 5.452591 19 C 8.173692 11.466190 12.351982 8.007629 9.417458 20 C 3.976255 7.542338 9.512577 4.796846 6.225622 21 C 4.691148 8.609340 10.869264 6.120275 7.218686 22 C 6.062009 9.830004 11.688119 7.001307 8.158411 23 C 6.750511 10.111399 11.294021 6.797999 8.233729 24 C 6.282118 9.224427 9.995189 5.635814 7.378004 25 C 4.969769 7.914240 9.033654 4.504028 6.329402 26 C 5.198327 2.365994 3.613904 2.345140 2.879576 27 C 6.351734 3.615600 2.342618 2.632899 3.659288 28 C 7.499926 4.069113 1.341349 4.014318 4.607532 29 C 7.729729 3.612056 2.345132 4.923592 4.944964 30 C 6.817920 2.344418 3.600646 4.775942 4.393525 31 C 5.516378 1.357507 4.053282 3.665505 3.359998 32 H 8.261054 6.232192 6.229422 4.908823 3.112520 33 H 6.238673 2.677961 5.791922 4.642686 2.127133 34 H 4.172383 4.758486 5.715110 0.970468 3.405159 35 H 2.838189 2.351687 6.086712 3.346844 4.021722 36 H 2.445660 7.117569 10.556638 6.066773 6.843547 37 H 4.413759 8.606440 11.378497 6.623380 7.436039 38 H 6.758144 10.679559 12.733481 8.021957 9.000542 39 H 7.104837 9.676373 9.854810 5.813112 7.718937 40 H 4.908867 7.316185 8.025754 3.645021 5.825040 41 H 6.506691 4.498666 2.585754 2.238046 3.911988 42 H 8.753593 4.499093 2.583111 5.962552 5.904929 43 H 7.248948 2.555797 4.497688 5.740231 5.050120 44 H 3.702346 2.318732 6.393022 3.345339 2.052953 45 H 3.616366 3.891723 6.706950 2.579130 2.052930 46 H 4.228230 4.803662 5.417894 2.552693 5.201496 47 H 3.541174 4.577942 6.408561 3.896052 5.934569 48 H 4.646254 3.727230 4.683930 3.257783 5.184091 6 7 8 9 10 6 N 0.000000 7 N 2.260892 0.000000 8 N 4.822422 6.672088 0.000000 9 N 9.773412 11.989320 7.608860 0.000000 10 C 1.318526 1.356297 6.124554 10.821529 0.000000 11 C 2.202711 1.316014 5.755365 11.718516 2.080451 12 C 2.434902 3.585358 3.287481 9.919639 3.462243 13 C 3.212626 4.412423 2.960521 9.977625 4.228650 14 C 4.648255 5.820816 2.465670 10.013751 5.718326 15 C 5.700042 6.886225 3.136592 10.290185 6.731169 16 C 4.954243 6.458873 1.300605 8.866872 6.173872 17 C 6.426316 8.089212 2.300859 7.743877 7.684717 18 C 5.701516 7.599845 1.376120 6.844969 7.008460 19 C 8.845065 11.070729 6.467125 1.158867 9.948472 20 C 6.175041 8.263952 2.455389 5.378910 7.470341 21 C 7.143046 9.194676 3.725378 4.819616 8.395203 22 C 7.890846 10.021632 4.864662 3.500805 9.095955 23 C 7.788669 10.009664 5.071725 2.586678 8.964422 24 C 6.908389 9.160185 4.231003 3.503762 8.101054 25 C 6.047954 8.253959 2.852555 4.823023 7.313265 26 C 3.666689 4.168510 4.417996 11.335187 4.292097 27 C 4.046952 4.522002 5.181524 11.559976 4.496370 28 C 5.021868 4.951595 6.523581 12.887433 5.169339 29 C 5.617359 5.085150 7.186252 13.940733 5.637036 30 C 5.345951 4.762607 6.661579 13.763200 5.468626 31 C 4.422222 4.293344 5.338260 12.521779 4.818343 32 H 2.093362 2.143891 6.849359 10.830964 1.077111 33 H 3.225294 2.145101 6.092644 12.481339 3.138543 34 H 3.441185 5.353400 2.001063 8.161755 4.678468 35 H 5.075271 5.883976 3.315425 10.918080 6.020531 36 H 7.312420 8.950442 3.339673 7.700189 8.550484 37 H 7.507300 9.423808 4.067259 5.621164 8.739542 38 H 8.739336 10.821795 5.822281 3.478930 9.910393 39 H 7.118790 9.376347 4.866750 3.484937 8.245022 40 H 5.548949 7.730795 2.497085 5.636261 6.806259 41 H 3.979534 4.870713 4.937484 10.789141 4.540052 42 H 6.530795 5.772600 8.255028 14.950425 6.406843 43 H 6.101665 5.247178 7.413233 14.648390 6.134202 44 H 3.278208 3.907051 3.767494 10.646650 4.105195 45 H 2.596549 4.192450 2.685320 8.939489 3.798378 46 H 5.619707 7.053533 2.930194 9.537894 6.699498 47 H 6.658084 7.845085 3.443717 10.479567 7.723107 48 H 5.901778 6.797167 4.136756 11.234237 6.777468 11 12 13 14 15 11 C 0.000000 12 C 2.507492 0.000000 13 C 3.426940 1.547503 0.000000 14 C 4.698551 2.530397 1.561129 0.000000 15 C 5.861104 3.896547 2.548969 1.529006 0.000000 16 C 5.369035 2.891654 2.505608 1.499202 2.477743 17 C 7.061183 4.642936 4.775897 3.903956 4.685749 18 C 6.700545 4.260870 4.244026 3.657667 4.329552 19 C 10.726439 8.843499 8.896627 8.886680 9.195248 20 C 7.537188 5.240657 5.257458 4.914581 5.441770 21 C 8.495618 6.283395 6.501569 6.128398 6.734158 22 C 9.452820 7.360918 7.564889 7.319993 7.836865 23 C 9.557513 7.552624 7.597667 7.512105 7.872110 24 C 8.716479 6.711566 6.566856 6.564449 6.804940 25 C 7.673534 5.513259 5.313576 5.206450 5.503885 26 C 3.272107 2.526763 1.516911 2.515673 3.005900 27 C 3.979680 3.630198 2.524335 3.557450 3.574426 28 C 4.563797 4.767140 3.792832 4.698192 4.578840 29 C 4.595424 5.104092 4.332911 5.070867 5.084126 30 C 3.987307 4.385669 3.832032 4.403618 4.703266 31 C 3.276388 3.084967 2.547517 3.130451 3.707536 32 H 3.119893 4.447628 5.127866 6.640191 7.571824 33 H 1.077384 2.827669 3.677451 4.707320 5.882588 34 H 4.652848 2.617255 1.920181 2.505692 3.040651 35 H 4.650623 2.758515 2.158494 1.090114 2.155236 36 H 7.931857 5.585973 5.826700 4.937436 5.690533 37 H 8.646726 6.439034 6.792873 6.298269 7.021402 38 H 10.263895 8.222176 8.525289 8.251432 8.816785 39 H 9.039337 7.172820 6.907070 7.035373 7.137393 40 H 7.155868 5.029547 4.594381 4.575022 4.723036 41 H 4.471115 3.882941 2.718491 3.785193 3.665335 42 H 5.418766 6.151035 5.412202 6.114644 6.041176 43 H 4.457497 5.044655 4.676066 5.090824 5.453518 44 H 2.653066 1.086915 2.180419 2.667933 4.137288 45 H 3.279073 1.087603 2.157068 2.840149 4.205570 46 H 6.161889 4.167622 2.765956 2.155793 1.088097 47 H 6.755828 4.689157 3.499580 2.165697 1.088619 48 H 5.811348 4.236013 2.803073 2.164681 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.425409 0.000000 18 C 2.222774 1.367128 0.000000 19 C 7.717339 6.598692 5.686108 0.000000 20 C 3.586004 2.530526 1.466151 4.220047 0.000000 21 C 4.711681 3.019425 2.496237 3.709493 1.398137 22 C 5.962642 4.395018 3.763842 2.447143 2.416661 23 C 6.306149 5.195537 4.258303 1.427813 2.792236 24 C 5.521383 4.933845 3.752536 2.448201 2.416609 25 C 4.140994 3.756437 2.478202 3.711443 1.397559 26 C 3.835266 6.192554 5.728591 10.280593 6.745021 27 C 4.832324 7.195245 6.543431 10.566939 7.381753 28 C 6.074867 8.472252 7.887048 11.912204 8.757767 29 C 6.521071 8.908565 8.512575 12.927072 9.528911 30 C 5.824398 8.126206 7.909461 12.702176 9.051467 31 C 4.494981 6.773405 6.558166 11.442460 7.717279 32 H 7.039822 8.459049 7.685552 10.041047 7.979467 33 H 5.485206 7.208769 7.030512 11.452475 8.019826 34 H 2.503648 4.249300 3.238408 7.107530 3.831383 35 H 2.116673 4.255868 4.324773 9.777414 5.690272 36 H 3.480403 1.076056 2.205487 6.594698 2.930947 37 H 4.819556 2.726489 2.720138 4.572629 2.154179 38 H 6.849999 5.056391 4.635802 2.664717 3.396907 39 H 6.159559 5.870824 4.619178 2.667142 3.396641 40 H 3.755861 4.023297 2.673797 4.583905 2.142620 41 H 4.855594 7.116030 6.287208 9.838416 6.944578 42 H 7.578585 9.968318 9.584856 13.950860 10.597861 43 H 6.467109 8.670229 8.595818 13.570308 9.808509 44 H 3.050652 4.666853 4.602591 9.546735 5.747200 45 H 2.621848 3.920342 3.444848 7.860533 4.307031 46 H 2.745750 4.790410 4.148548 8.479556 5.022505 47 H 2.700175 4.528980 4.396956 9.376829 5.560219 48 H 3.427234 5.715113 5.378401 10.156584 6.479546 21 22 23 24 25 21 C 0.000000 22 C 1.381194 0.000000 23 C 2.404696 1.398172 0.000000 24 C 2.780672 2.419160 1.396987 0.000000 25 C 2.407824 2.781466 2.405197 1.382456 0.000000 26 C 8.010442 9.054312 9.017916 7.917483 6.705573 27 C 8.711336 9.629384 9.397465 8.181059 7.086249 28 C 10.088218 11.011388 10.762529 9.527839 8.452544 29 C 10.816230 11.836504 11.716786 10.542350 9.389629 30 C 10.267548 11.381439 11.422412 10.346396 9.112527 31 C 8.909747 10.042607 10.138067 9.111321 7.850434 32 H 8.859761 9.422981 9.178464 8.326481 7.691836 33 H 8.965833 10.018730 10.224582 9.407365 8.281624 34 H 5.161857 6.039020 5.864704 4.735531 3.559321 35 H 6.795794 8.059338 8.379485 7.516666 6.144858 36 H 2.916149 4.237658 5.263257 5.278202 4.283540 37 H 1.081002 2.127648 3.379902 3.861484 3.391662 38 H 2.141451 1.080256 2.149756 3.396617 3.861688 39 H 3.860971 3.396955 2.148863 1.080315 2.142152 40 H 3.384470 3.861224 3.385782 2.138434 1.079798 41 H 8.297455 9.103384 8.738238 7.465184 6.468023 42 H 11.891429 12.903194 12.758013 11.564111 10.430523 43 H 10.972635 12.136853 12.263517 11.238039 9.974269 44 H 6.687992 7.863550 8.214869 7.471955 6.225756 45 H 5.276137 6.330542 6.569929 5.821119 4.656998 46 H 6.378094 7.351718 7.219060 6.058815 4.838055 47 H 6.761586 7.902702 8.040235 7.066824 5.765416 48 H 7.788488 8.875648 8.857922 7.737296 6.466786 26 27 28 29 30 26 C 0.000000 27 C 1.390842 0.000000 28 C 2.398655 1.382612 0.000000 29 C 2.816027 2.424465 1.382412 0.000000 30 C 2.437074 2.783414 2.377692 1.387731 0.000000 31 C 1.389658 2.373258 2.711950 2.385199 1.380110 32 H 5.183493 5.182825 5.782356 6.348292 6.342701 33 H 3.340238 4.224859 4.646636 4.370499 3.508222 34 H 3.183017 3.590407 4.972396 5.854282 5.615973 35 H 2.705438 3.936473 4.874056 4.942964 4.030481 36 H 7.235960 8.264001 9.534043 9.935010 9.104287 37 H 8.304160 9.142875 10.501390 11.113243 10.441435 38 H 10.027467 10.649615 12.032216 12.824561 12.320938 39 H 8.147576 8.229599 9.529077 10.638414 10.582150 40 H 5.892490 6.152799 7.500151 8.492532 8.311996 41 H 2.140567 1.078112 2.142557 3.396468 3.861432 42 H 3.895370 3.394929 2.139103 1.079619 2.158967 43 H 3.399962 3.862728 3.372343 2.159775 1.079916 44 H 2.887011 4.182730 5.160534 5.220508 4.249729 45 H 3.444928 4.433607 5.670266 6.125476 5.453000 46 H 3.359192 3.616841 4.722805 5.487927 5.324363 47 H 3.998258 4.617605 5.529448 5.916084 5.449251 48 H 2.664537 3.043432 3.801000 4.218035 3.951753 31 32 33 34 35 31 C 0.000000 32 H 5.784926 0.000000 33 H 2.897888 4.150035 0.000000 34 H 4.418031 5.319481 5.200117 0.000000 35 H 2.795798 7.020207 4.412447 3.510863 0.000000 36 H 7.755264 9.303784 8.052679 5.284450 5.196720 37 H 9.066041 9.275579 9.017842 5.699272 6.814711 38 H 10.967953 10.217458 10.811823 7.063275 8.930247 39 H 9.418727 8.366712 9.793682 5.001702 8.048082 40 H 7.106878 7.202993 7.770211 2.753736 5.593364 41 H 3.357589 5.080157 4.917397 3.149791 4.415068 42 H 3.376613 7.039589 5.143384 6.903033 5.941013 43 H 2.128565 7.028480 3.755590 6.533559 4.520533 44 H 2.960268 5.149505 2.562770 3.526834 2.457739 45 H 4.132077 4.662042 3.720873 2.376762 3.251341 46 H 4.351168 7.430384 6.361100 2.581158 3.053565 47 H 4.501220 8.586115 6.690165 3.872755 2.513859 48 H 3.199966 7.619243 5.749624 3.675956 2.478452 36 37 38 39 40 36 H 0.000000 37 H 2.283551 0.000000 38 H 4.694995 2.453450 0.000000 39 H 6.291096 4.941749 4.287088 0.000000 40 H 4.752808 4.282704 4.941461 2.469768 0.000000 41 H 8.189366 8.841147 10.147742 7.409386 5.483257 42 H 10.990030 12.191746 13.895893 11.621825 9.514008 43 H 9.595151 11.060894 13.042054 11.528044 9.220024 44 H 5.530412 6.675712 8.660005 8.024425 5.823791 45 H 4.820569 5.442143 7.169056 6.361056 4.323293 46 H 5.807049 6.822094 8.376485 6.278619 3.953138 47 H 5.430825 6.960015 8.834569 7.472847 5.096756 48 H 6.718929 8.081146 9.867299 7.989605 5.618356 41 42 43 44 45 41 H 0.000000 42 H 4.275929 0.000000 43 H 4.940800 2.519933 0.000000 44 H 4.640669 6.229935 4.702390 0.000000 45 H 4.474393 7.182396 6.118840 1.768791 0.000000 46 H 3.382035 6.440505 6.187220 4.648653 4.319712 47 H 4.731610 6.820513 6.074857 4.775410 4.899776 48 H 3.324446 5.108106 4.707143 4.427837 4.770881 46 47 48 46 H 0.000000 47 H 1.770494 0.000000 48 H 1.767592 1.767883 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393425 0.0703518 0.0656439 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.7056672518 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.6658447009 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65150.chk" B after Tr= -0.000006 -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= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 2.70D-15 for 3407 3330. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3062 1472. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54787844 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 -0.000000246 0.000000512 -0.000000572 2 9 0.000000983 0.000001053 0.000000247 3 9 0.000001006 0.000000765 0.000000460 4 8 0.000000114 0.000000019 0.000000081 5 7 0.000000704 -0.000000121 0.000000720 6 7 0.000000673 -0.000000493 0.000000914 7 7 0.000001291 -0.000000213 0.000001304 8 7 -0.000000420 -0.000000047 -0.000000428 9 7 -0.000002102 -0.000002286 -0.000000524 10 6 0.000000961 -0.000000470 0.000001156 11 6 0.000001208 0.000000148 0.000000991 12 6 0.000000472 0.000000107 0.000000343 13 6 0.000000341 0.000000334 0.000000109 14 6 0.000000104 0.000000644 -0.000000274 15 6 -0.000000078 0.000000836 -0.000000559 16 6 -0.000000287 0.000000380 -0.000000479 17 6 -0.000000708 0.000000038 -0.000000623 18 6 -0.000000748 -0.000000240 -0.000000440 19 6 -0.000001787 -0.000001993 -0.000000443 20 6 -0.000001011 -0.000000673 -0.000000498 21 6 -0.000001250 -0.000000898 -0.000000640 22 6 -0.000001638 -0.000001269 -0.000000536 23 6 -0.000001600 -0.000001495 -0.000000553 24 6 -0.000001343 -0.000001261 -0.000000594 25 6 -0.000001126 -0.000000829 -0.000000444 26 6 0.000000669 0.000000651 0.000000229 27 6 0.000000700 0.000000560 0.000000277 28 6 0.000001006 0.000000840 0.000000375 29 6 0.000001295 0.000001187 0.000000476 30 6 0.000001294 0.000001249 0.000000418 31 6 0.000000964 0.000001001 0.000000277 32 1 0.000000967 -0.000000834 0.000001401 33 1 0.000001286 0.000000416 0.000000922 34 1 -0.000000135 -0.000000146 -0.000000034 35 1 0.000000316 0.000000895 -0.000000264 36 1 -0.000000839 -0.000000029 -0.000000776 37 1 -0.000001171 -0.000000784 -0.000000600 38 1 -0.000001677 -0.000001523 -0.000000588 39 1 -0.000001381 -0.000001426 -0.000000415 40 1 -0.000000897 -0.000000672 -0.000000434 41 1 0.000000471 0.000000292 0.000000246 42 1 0.000001543 0.000001383 0.000000562 43 1 0.000001526 0.000001513 0.000000463 44 1 0.000000601 0.000000366 0.000000329 45 1 0.000000227 -0.000000145 0.000000313 46 1 -0.000000240 0.000000566 -0.000000573 47 1 -0.000000215 0.000001037 -0.000000833 48 1 0.000000176 0.000001055 -0.000000490 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002286 RMS 0.000000860 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 0.000000019 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 76 DE= -3.46D-11 DEPred=-1.14D-12 R= 3.04D+01 Trust test= 3.04D+01 RLast= 2.52D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 0 1 1 -1 0 0 Eigenvalues --- 0.00166 0.00221 0.00292 0.00363 0.00692 Eigenvalues --- 0.00865 0.01132 0.01360 0.01698 0.01757 Eigenvalues --- 0.01835 0.01869 0.01938 0.02112 0.02125 Eigenvalues --- 0.02183 0.02193 0.02221 0.02230 0.02237 Eigenvalues --- 0.02245 0.02257 0.02267 0.02281 0.02286 Eigenvalues --- 0.02304 0.02311 0.02317 0.02334 0.02398 Eigenvalues --- 0.02501 0.02593 0.02657 0.03769 0.04558 Eigenvalues --- 0.04848 0.05007 0.05386 0.05447 0.05601 Eigenvalues --- 0.05707 0.06001 0.06436 0.06729 0.07220 Eigenvalues --- 0.07601 0.08141 0.08298 0.09525 0.12789 Eigenvalues --- 0.15472 0.15587 0.15868 0.15924 0.15991 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16015 Eigenvalues --- 0.16032 0.16116 0.16229 0.16688 0.17124 Eigenvalues --- 0.19028 0.19615 0.20898 0.22059 0.22202 Eigenvalues --- 0.22737 0.23020 0.23067 0.23755 0.24064 Eigenvalues --- 0.24459 0.24639 0.24889 0.25004 0.25011 Eigenvalues --- 0.25494 0.25762 0.25993 0.26219 0.27327 Eigenvalues --- 0.29651 0.29790 0.30628 0.30963 0.32495 Eigenvalues --- 0.33752 0.34592 0.34752 0.34988 0.35050 Eigenvalues --- 0.35133 0.35293 0.35495 0.35871 0.35952 Eigenvalues --- 0.35991 0.36023 0.36033 0.36054 0.36190 Eigenvalues --- 0.36491 0.36531 0.36687 0.37330 0.38196 Eigenvalues --- 0.39225 0.41390 0.41566 0.42887 0.42987 Eigenvalues --- 0.43428 0.44205 0.46128 0.46408 0.47132 Eigenvalues --- 0.47251 0.47526 0.47973 0.48295 0.48554 Eigenvalues --- 0.48842 0.50096 0.50819 0.52557 0.52861 Eigenvalues --- 0.53046 0.53868 0.54782 0.56128 0.60711 Eigenvalues --- 0.64714 0.68593 1.29067 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 76 75 74 73 72 71 70 69 68 67 RFO step: Lambda=-4.03198686D-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= 1.66181733D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001278 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27545 -0.00000 0.00000 -0.00000 -0.00000 3.27545 R2 3.23734 -0.00000 0.00000 0.00000 0.00000 3.23734 R3 2.56532 -0.00000 0.00000 0.00000 0.00000 2.56532 R4 2.53478 -0.00000 0.00000 -0.00000 -0.00000 2.53478 R5 2.65006 0.00000 0.00000 -0.00000 -0.00000 2.65006 R6 1.83392 0.00000 0.00000 0.00000 0.00000 1.83392 R7 2.54774 0.00000 0.00000 0.00000 0.00000 2.54775 R8 2.54093 0.00000 0.00000 0.00000 0.00000 2.54093 R9 2.72097 0.00000 0.00000 -0.00000 -0.00000 2.72097 R10 2.49165 0.00000 0.00000 0.00000 0.00000 2.49165 R11 2.56303 -0.00000 0.00000 -0.00000 -0.00000 2.56303 R12 2.48691 -0.00000 0.00000 -0.00000 -0.00000 2.48691 R13 2.45779 0.00000 0.00000 0.00000 0.00000 2.45779 R14 2.60049 0.00000 0.00000 0.00000 0.00000 2.60049 R15 2.18994 0.00000 0.00000 0.00000 0.00000 2.18994 R16 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R17 2.03596 0.00000 0.00000 0.00000 0.00000 2.03596 R18 2.92436 -0.00000 0.00000 0.00000 0.00000 2.92436 R19 2.05397 0.00000 0.00000 0.00000 0.00000 2.05397 R20 2.05527 0.00000 0.00000 0.00000 0.00000 2.05527 R21 2.95011 0.00000 0.00000 0.00000 0.00000 2.95011 R22 2.86655 0.00000 0.00000 0.00000 0.00000 2.86655 R23 2.88940 -0.00000 0.00000 -0.00000 -0.00000 2.88940 R24 2.83308 -0.00000 0.00000 -0.00000 -0.00000 2.83308 R25 2.06002 -0.00000 0.00000 -0.00000 -0.00000 2.06002 R26 2.05621 0.00000 0.00000 0.00000 0.00000 2.05621 R27 2.05719 -0.00000 0.00000 -0.00000 -0.00000 2.05719 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58350 -0.00000 0.00000 -0.00000 -0.00000 2.58350 R30 2.03345 -0.00000 0.00000 -0.00000 -0.00000 2.03345 R31 2.77062 0.00000 0.00000 -0.00000 -0.00000 2.77062 R32 2.69818 0.00000 0.00000 0.00000 0.00000 2.69818 R33 2.64210 -0.00000 0.00000 -0.00000 -0.00000 2.64210 R34 2.64100 0.00000 0.00000 0.00000 0.00000 2.64100 R35 2.61008 0.00000 0.00000 0.00000 0.00000 2.61008 R36 2.04280 -0.00000 0.00000 -0.00000 -0.00000 2.04280 R37 2.64216 0.00000 0.00000 0.00000 0.00000 2.64216 R38 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R39 2.63992 0.00000 0.00000 0.00000 0.00000 2.63992 R40 2.61246 0.00000 0.00000 0.00000 0.00000 2.61246 R41 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R42 2.04052 0.00000 0.00000 0.00000 0.00000 2.04052 R43 2.62831 0.00000 0.00000 0.00000 0.00000 2.62831 R44 2.62607 0.00000 0.00000 0.00000 0.00000 2.62607 R45 2.61276 0.00000 0.00000 0.00000 0.00000 2.61276 R46 2.03734 0.00000 0.00000 0.00000 0.00000 2.03734 R47 2.61238 -0.00000 0.00000 -0.00000 -0.00000 2.61238 R48 2.62243 -0.00000 0.00000 -0.00000 -0.00000 2.62243 R49 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60803 -0.00000 0.00000 -0.00000 -0.00000 2.60803 R51 2.04075 -0.00000 0.00000 -0.00000 -0.00000 2.04075 A1 1.56128 0.00000 0.00000 0.00000 0.00000 1.56128 A2 1.86094 0.00000 0.00000 0.00000 0.00000 1.86094 A3 1.91584 -0.00000 0.00000 -0.00000 -0.00000 1.91584 A4 2.12337 0.00000 0.00000 0.00000 0.00000 2.12337 A5 2.24138 0.00000 0.00000 -0.00000 -0.00000 2.24138 A6 1.78269 -0.00000 0.00000 -0.00000 -0.00000 1.78269 A7 1.78443 0.00000 0.00000 -0.00000 -0.00000 1.78443 A8 1.95915 0.00000 0.00000 -0.00000 -0.00000 1.95915 A9 2.01394 0.00000 0.00000 0.00000 0.00000 2.01394 A10 2.12032 -0.00000 0.00000 -0.00000 -0.00000 2.12032 A11 2.14890 -0.00000 0.00000 0.00000 0.00000 2.14890 A12 1.92785 0.00000 0.00000 0.00000 0.00000 1.92785 A13 2.13772 -0.00000 0.00000 -0.00000 -0.00000 2.13772 A14 2.21756 -0.00000 0.00000 -0.00000 -0.00000 2.21756 A15 1.97336 0.00000 0.00000 0.00000 0.00000 1.97336 A16 1.88252 -0.00000 0.00000 -0.00000 -0.00000 1.88252 A17 1.88178 0.00000 0.00000 0.00000 0.00000 1.88178 A18 1.92858 -0.00000 0.00000 -0.00000 -0.00000 1.92858 A19 1.89594 -0.00000 0.00000 -0.00000 -0.00000 1.89594 A20 1.90001 0.00000 0.00000 -0.00000 -0.00000 1.90001 A21 1.91750 0.00000 0.00000 0.00000 0.00000 1.91750 A22 1.92777 0.00000 0.00000 0.00000 0.00000 1.92777 A23 1.86460 -0.00000 0.00000 0.00000 0.00000 1.86460 A24 1.90196 -0.00000 0.00000 -0.00000 -0.00000 1.90196 A25 1.93874 0.00000 0.00000 -0.00000 -0.00000 1.93874 A26 1.91326 0.00000 0.00000 0.00000 0.00000 1.91326 A27 1.93988 0.00000 0.00000 0.00000 0.00000 1.93988 A28 1.91813 -0.00000 0.00000 -0.00000 -0.00000 1.91813 A29 1.87935 -0.00000 0.00000 0.00000 0.00000 1.87935 A30 1.91655 0.00000 0.00000 0.00000 0.00000 1.91655 A31 1.91307 -0.00000 0.00000 0.00000 0.00000 1.91307 A32 1.89601 0.00000 0.00000 0.00000 0.00000 1.89601 A33 1.91589 0.00000 0.00000 0.00000 0.00000 1.91589 A34 1.92905 -0.00000 0.00000 -0.00000 -0.00000 1.92905 A35 1.92775 0.00000 0.00000 0.00000 0.00000 1.92775 A36 1.89987 0.00000 0.00000 -0.00000 -0.00000 1.89987 A37 1.89542 -0.00000 0.00000 -0.00000 -0.00000 1.89542 A38 1.89522 0.00000 0.00000 0.00000 0.00000 1.89522 A39 1.98525 -0.00000 0.00000 -0.00000 -0.00000 1.98525 A40 2.14614 0.00000 0.00000 0.00000 0.00000 2.14614 A41 2.15178 0.00000 0.00000 -0.00000 -0.00000 2.15178 A42 1.92914 -0.00000 0.00000 -0.00000 -0.00000 1.92914 A43 2.10859 0.00000 0.00000 0.00000 0.00000 2.10859 A44 2.24521 0.00000 0.00000 -0.00000 -0.00000 2.24521 A45 1.98991 -0.00000 0.00000 0.00000 0.00000 1.98991 A46 2.08527 -0.00000 0.00000 0.00000 0.00000 2.08527 A47 2.20796 0.00000 0.00000 -0.00000 -0.00000 2.20796 A48 2.11620 -0.00000 0.00000 -0.00000 -0.00000 2.11620 A49 2.09149 -0.00000 0.00000 -0.00000 -0.00000 2.09149 A50 2.07549 0.00000 0.00000 0.00000 0.00000 2.07549 A51 2.10840 0.00000 0.00000 -0.00000 -0.00000 2.10840 A52 2.09659 0.00000 0.00000 -0.00000 -0.00000 2.09659 A53 2.07806 -0.00000 0.00000 0.00000 0.00000 2.07806 A54 2.09106 -0.00000 0.00000 -0.00000 -0.00000 2.09106 A55 2.10181 0.00000 0.00000 0.00000 0.00000 2.10181 A56 2.09028 -0.00000 0.00000 -0.00000 -0.00000 2.09028 A57 2.09400 0.00000 0.00000 -0.00000 -0.00000 2.09400 A58 2.09695 0.00000 0.00000 -0.00000 -0.00000 2.09695 A59 2.09223 -0.00000 0.00000 0.00000 0.00000 2.09223 A60 2.09169 -0.00000 0.00000 -0.00000 -0.00000 2.09169 A61 2.09049 -0.00000 0.00000 -0.00000 -0.00000 2.09049 A62 2.10100 0.00000 0.00000 0.00000 0.00000 2.10100 A63 2.10747 0.00000 0.00000 -0.00000 -0.00000 2.10747 A64 2.08015 0.00000 0.00000 -0.00000 -0.00000 2.08015 A65 2.09555 -0.00000 0.00000 0.00000 0.00000 2.09555 A66 2.10181 0.00000 0.00000 0.00000 0.00000 2.10181 A67 2.13590 0.00000 0.00000 -0.00000 -0.00000 2.13590 A68 2.04547 -0.00000 0.00000 0.00000 0.00000 2.04547 A69 2.08975 -0.00000 0.00000 -0.00000 -0.00000 2.08975 A70 2.08893 -0.00000 0.00000 -0.00000 -0.00000 2.08893 A71 2.10449 0.00000 0.00000 0.00000 0.00000 2.10449 A72 2.07042 0.00000 0.00000 0.00000 0.00000 2.07042 A73 2.07429 0.00000 0.00000 0.00000 0.00000 2.07429 A74 2.13847 -0.00000 0.00000 -0.00000 -0.00000 2.13847 A75 2.06400 0.00000 0.00000 0.00000 0.00000 2.06400 A76 2.09697 -0.00000 0.00000 -0.00000 -0.00000 2.09697 A77 2.12219 -0.00000 0.00000 0.00000 0.00000 2.12219 A78 2.07743 0.00000 0.00000 -0.00000 -0.00000 2.07743 A79 2.12314 -0.00000 0.00000 0.00000 0.00000 2.12314 A80 2.08261 -0.00000 0.00000 -0.00000 -0.00000 2.08261 A81 2.07537 0.00000 0.00000 -0.00000 -0.00000 2.07537 A82 2.05636 0.00000 0.00000 0.00000 0.00000 2.05636 A83 2.15123 -0.00000 0.00000 -0.00000 -0.00000 2.15123 A84 3.14006 0.00000 0.00000 0.00000 0.00000 3.14006 A85 3.14322 -0.00000 0.00000 0.00000 0.00000 3.14322 D1 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00011 D2 3.13486 0.00000 0.00000 0.00000 0.00000 3.13486 D3 0.00582 -0.00000 0.00000 -0.00000 -0.00000 0.00582 D4 -3.11403 -0.00000 0.00000 0.00000 0.00000 -3.11403 D5 1.19293 -0.00000 0.00000 0.00000 0.00000 1.19293 D6 -0.90578 0.00000 0.00000 0.00000 0.00000 -0.90578 D7 -2.98556 -0.00000 0.00000 0.00000 0.00000 -2.98556 D8 0.00637 -0.00000 0.00000 -0.00000 -0.00000 0.00637 D9 3.07665 -0.00000 0.00000 -0.00000 -0.00000 3.07665 D10 -0.00848 0.00000 0.00000 0.00000 0.00000 -0.00848 D11 -3.13962 0.00000 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3.13991 D85 0.00561 -0.00000 0.00000 0.00000 0.00000 0.00561 D86 3.13846 -0.00000 0.00000 -0.00000 -0.00000 3.13846 D87 -3.11845 0.00000 0.00000 0.00000 0.00000 -3.11845 D88 0.01439 0.00000 0.00000 0.00000 0.00000 0.01439 D89 3.13984 0.00000 0.00000 0.00000 0.00000 3.13984 D90 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D91 0.00693 0.00000 0.00000 0.00000 0.00000 0.00694 D92 -3.13223 0.00000 0.00000 0.00000 0.00000 -3.13223 D93 3.14032 0.00000 0.00000 0.00000 0.00000 3.14032 D94 0.00122 0.00000 0.00000 0.00000 0.00000 0.00122 D95 -0.00370 0.00000 0.00000 -0.00000 -0.00000 -0.00370 D96 3.14038 0.00000 0.00000 -0.00000 -0.00000 3.14038 D97 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D98 -3.13370 0.00000 0.00000 -0.00000 -0.00000 -3.13370 D99 3.13956 -0.00000 0.00000 -0.00000 -0.00000 3.13956 D100 0.00539 0.00000 0.00000 -0.00000 -0.00000 0.00539 D101 3.13400 0.00000 0.00000 0.00000 0.00000 3.13400 D102 -0.01415 0.00000 0.00000 0.00000 0.00000 -0.01415 D103 -0.00351 0.00000 0.00000 0.00000 0.00000 -0.00351 D104 3.13152 -0.00000 0.00000 -0.00000 -0.00000 3.13152 D105 0.03077 -0.00000 0.00000 -0.00000 -0.00000 0.03077 D106 -3.13430 -0.00000 0.00000 -0.00000 -0.00000 -3.13430 D107 -3.11498 -0.00000 0.00000 0.00000 0.00000 -3.11498 D108 0.00313 -0.00000 0.00000 -0.00000 -0.00000 0.00313 D109 -3.14026 -0.00000 0.00000 -0.00000 -0.00000 -3.14026 D110 -0.00066 -0.00000 0.00000 0.00000 0.00000 -0.00066 D111 0.00795 0.00000 0.00000 0.00000 0.00000 0.00795 D112 -3.13564 0.00000 0.00000 0.00000 0.00000 -3.13564 D113 -3.13826 0.00000 0.00000 0.00000 0.00000 -3.13826 D114 -0.00363 0.00000 0.00000 0.00000 0.00000 -0.00363 D115 0.00534 -0.00000 0.00000 -0.00000 -0.00000 0.00534 D116 3.13996 -0.00000 0.00000 -0.00000 -0.00000 3.13996 D117 -0.00564 0.00000 0.00000 0.00000 0.00000 -0.00564 D118 3.13151 0.00000 0.00000 -0.00000 -0.00000 3.13151 D119 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D120 -0.00302 0.00000 0.00000 0.00000 0.00000 -0.00302 D121 3.11986 -0.00000 0.00000 -0.00000 -0.00000 3.11986 D122 0.00151 -0.00000 0.00000 -0.00000 -0.00000 0.00151 D123 -0.01739 0.00000 0.00000 -0.00000 -0.00000 -0.01739 D124 -3.13574 0.00000 0.00000 0.00000 0.00000 -3.13574 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=-1.626718D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901140 8.086298 6.690736 2 9 0 -1.728375 11.014370 3.034124 3 9 0 2.309250 9.219960 -0.088448 4 8 0 1.183030 8.321565 4.465794 5 7 0 1.082089 11.276541 4.991514 6 7 0 2.353288 11.065681 5.388072 7 7 0 2.189086 12.999854 4.228914 8 7 0 -0.473189 7.322529 6.508625 9 7 0 3.562747 4.012972 12.045122 10 6 0 2.973027 12.125809 4.907902 11 6 0 1.006444 12.426903 4.299485 12 6 0 0.044180 10.308587 5.234527 13 6 0 0.064051 9.132851 4.228537 14 6 0 -1.251563 8.307410 4.386439 15 6 0 -1.243519 7.077571 3.477985 16 6 0 -1.419505 7.883117 5.814507 17 6 0 -2.169780 7.365913 8.062216 18 6 0 -0.873564 7.026032 7.791393 19 6 0 2.812853 4.525956 11.325763 20 6 0 0.072008 6.389150 8.713279 21 6 0 -0.186704 6.321796 10.085619 22 6 0 0.705746 5.710526 10.944443 23 6 0 1.886735 5.156812 10.440904 24 6 0 2.159031 5.224951 9.072407 25 6 0 1.257256 5.835883 8.221086 26 6 0 0.181204 9.636756 2.802573 27 6 0 1.215639 9.197580 1.983115 28 6 0 1.303593 9.659268 0.682836 29 6 0 0.394447 10.553041 0.148339 30 6 0 -0.638783 11.002661 0.958323 31 6 0 -0.723226 10.538851 2.255418 32 1 0 4.028600 12.277144 5.059664 33 1 0 0.081356 12.794393 3.887270 34 1 0 1.035053 7.887700 5.321172 35 1 0 -2.084292 8.956761 4.115786 36 1 0 -2.728234 7.215798 8.969681 37 1 0 -1.085673 6.764933 10.490650 38 1 0 0.501091 5.664498 12.004137 39 1 0 3.072553 4.797576 8.685228 40 1 0 1.460682 5.884106 7.161720 41 1 0 1.945500 8.504579 2.369608 42 1 0 0.500689 10.889592 -0.871966 43 1 0 -1.373830 11.707982 0.599930 44 1 0 -0.910531 10.826666 5.195702 45 1 0 0.187949 9.910933 6.236566 46 1 0 -0.383964 6.452755 3.711922 47 1 0 -2.151498 6.493583 3.618071 48 1 0 -1.181166 7.376818 2.433266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829058 0.000000 3 F 8.625004 5.410432 0.000000 4 O 4.656841 4.216297 4.776673 0.000000 5 N 5.378765 3.434941 5.616179 3.003074 0.000000 6 N 6.179213 4.712078 5.779352 3.122543 1.348209 7 N 7.490928 4.551502 5.739482 4.791100 2.185591 8 N 2.551755 5.222772 7.406995 2.813235 4.511621 9 N 9.329699 12.578301 13.263013 9.037326 10.424322 10 C 7.348604 5.181652 5.817910 4.227507 2.074583 11 C 6.310955 3.328006 5.588895 4.112498 1.344604 12 C 3.966614 2.912362 5.886401 2.415820 1.439876 13 C 3.993752 2.859988 4.866710 1.402351 2.492778 14 C 2.842495 3.063289 5.791092 2.435926 3.824628 15 C 3.753266 3.991302 5.470963 2.900246 5.032949 16 C 1.733293 4.198890 7.108842 2.963857 4.295417 17 C 1.713126 6.227985 9.483276 5.008878 5.941117 18 C 2.539030 6.266511 8.776989 4.119175 5.452589 19 C 8.173691 11.466192 12.351984 8.007631 9.417465 20 C 3.976254 7.542337 9.512578 4.796846 6.225623 21 C 4.691148 8.609332 10.869259 6.120269 7.218673 22 C 6.062009 9.829999 11.688116 7.001302 8.158402 23 C 6.750511 10.111400 11.294023 6.798000 8.233734 24 C 6.282117 9.224433 9.995195 5.635822 7.378023 25 C 4.969768 7.914247 9.033661 4.504037 6.329421 26 C 5.198324 2.365994 3.613904 2.345141 2.879575 27 C 6.351733 3.615600 2.342618 2.632900 3.659287 28 C 7.499925 4.069114 1.341349 4.014318 4.607531 29 C 7.729727 3.612056 2.345132 4.923592 4.944962 30 C 6.817917 2.344418 3.600646 4.775942 4.393523 31 C 5.516374 1.357507 4.053282 3.665506 3.359996 32 H 8.261046 6.232189 6.229415 4.908824 3.112520 33 H 6.238659 2.677959 5.791926 4.642689 2.127133 34 H 4.172381 4.758486 5.715110 0.970468 3.405161 35 H 2.838189 2.351686 6.086712 3.346845 4.021722 36 H 2.445660 7.117563 10.556638 6.066771 6.843537 37 H 4.413759 8.606426 11.378487 6.623368 7.436013 38 H 6.758145 10.679550 12.733474 8.021949 9.000525 39 H 7.104837 9.676385 9.854822 5.813125 7.718967 40 H 4.908866 7.316198 8.025767 3.645040 5.825073 41 H 6.506691 4.498666 2.585754 2.238046 3.911987 42 H 8.753592 4.499093 2.583111 5.962552 5.904926 43 H 7.248944 2.555797 4.497688 5.740231 5.050118 44 H 3.702333 2.318733 6.393023 3.345339 2.052952 45 H 3.616357 3.891723 6.706949 2.579130 2.052930 46 H 4.228234 4.803664 5.417900 2.552693 5.201497 47 H 3.541183 4.577941 6.408563 3.896053 5.934569 48 H 4.646259 3.727232 4.683932 3.257781 5.184090 6 7 8 9 10 6 N 0.000000 7 N 2.260892 0.000000 8 N 4.822427 6.672092 0.000000 9 N 9.773424 11.989333 7.608860 0.000000 10 C 1.318526 1.356297 6.124559 10.821544 0.000000 11 C 2.202711 1.316014 5.755367 11.718525 2.080451 12 C 2.434902 3.585358 3.287483 9.919643 3.462243 13 C 3.212625 4.412424 2.960522 9.977627 4.228649 14 C 4.648255 5.820816 2.465670 10.013751 5.718326 15 C 5.700042 6.886226 3.136589 10.290180 6.731168 16 C 4.954243 6.458872 1.300605 8.866873 6.173872 17 C 6.426311 8.089203 2.300859 7.743877 7.684710 18 C 5.701516 7.599844 1.376120 6.844969 7.008460 19 C 8.845077 11.070740 6.467126 1.158867 9.948486 20 C 6.175045 8.263955 2.455389 5.378910 7.470345 21 C 7.143035 9.194663 3.725377 4.819617 8.395190 22 C 7.890839 10.021623 4.864661 3.500805 9.095947 23 C 7.788679 10.009672 5.071725 2.586678 8.964433 24 C 6.908414 9.160209 4.231004 3.503762 8.101082 25 C 6.047978 8.253982 2.852556 4.823023 7.313291 26 C 3.666686 4.168509 4.417997 11.335189 4.292094 27 C 4.046948 4.522001 5.181525 11.559978 4.496367 28 C 5.021863 4.951593 6.523581 12.887435 5.169333 29 C 5.617354 5.085146 7.186253 13.940735 5.637030 30 C 5.345946 4.762603 6.661579 13.763202 5.468620 31 C 4.422218 4.293342 5.338260 12.521781 4.818339 32 H 2.093362 2.143891 6.849365 10.830983 1.077111 33 H 3.225294 2.145101 6.092645 12.481346 3.138543 34 H 3.441189 5.353404 2.001064 8.161756 4.678472 35 H 5.075271 5.883974 3.315425 10.918080 6.020530 36 H 7.312413 8.950430 3.339673 7.700188 8.550476 37 H 7.507275 9.423779 4.067257 5.621164 8.739514 38 H 8.739320 10.821777 5.822280 3.478930 9.910376 39 H 7.118829 9.376386 4.866752 3.484937 8.245065 40 H 5.548990 7.730833 2.497088 5.636261 6.806301 41 H 3.979531 4.870714 4.937485 10.789143 4.540050 42 H 6.530789 5.772596 8.255029 14.950427 6.406837 43 H 6.101661 5.247173 7.413233 14.648393 6.134196 44 H 3.278208 3.907051 3.767494 10.646652 4.105195 45 H 2.596550 4.192450 2.685323 8.939493 3.798378 46 H 5.619708 7.053535 2.930189 9.537887 6.699499 47 H 6.658084 7.845085 3.443715 10.479562 7.723107 48 H 5.901776 6.797167 4.136753 11.234231 6.777466 11 12 13 14 15 11 C 0.000000 12 C 2.507492 0.000000 13 C 3.426940 1.547503 0.000000 14 C 4.698551 2.530397 1.561129 0.000000 15 C 5.861105 3.896547 2.548969 1.529006 0.000000 16 C 5.369033 2.891653 2.505608 1.499202 2.477743 17 C 7.061173 4.642928 4.775894 3.903957 4.685753 18 C 6.700542 4.260867 4.244025 3.657666 4.329552 19 C 10.726447 8.843503 8.896629 8.886680 9.195244 20 C 7.537189 5.240656 5.257458 4.914580 5.441768 21 C 8.495604 6.283384 6.501563 6.128396 6.734159 22 C 9.452810 7.360909 7.564884 7.319992 7.836865 23 C 9.557519 7.552626 7.597668 7.512105 7.872106 24 C 8.716499 6.711578 6.566863 6.564449 6.804933 25 C 7.673553 5.513273 5.313584 5.206451 5.503878 26 C 3.272108 2.526763 1.516911 2.515673 3.005902 27 C 3.979681 3.630197 2.524335 3.557451 3.574428 28 C 4.563798 4.767140 3.792832 4.698193 4.578842 29 C 4.595423 5.104091 4.332911 5.070868 5.084129 30 C 3.987305 4.385669 3.832032 4.403619 4.703268 31 C 3.276387 3.084967 2.547517 3.130451 3.707538 32 H 3.119893 4.447628 5.127865 6.640191 7.571823 33 H 1.077384 2.827669 3.677452 4.707319 5.882590 34 H 4.652851 2.617256 1.920181 2.505692 3.040648 35 H 4.650622 2.758515 2.158494 1.090113 2.155236 36 H 7.931845 5.585964 5.826696 4.937436 5.690537 37 H 8.646698 6.439013 6.792860 6.298265 7.021405 38 H 10.263877 8.222162 8.525281 8.251430 8.816786 39 H 9.039369 7.172840 6.907082 7.035375 7.137383 40 H 7.155901 5.029571 4.594396 4.575025 4.723025 41 H 4.471117 3.882941 2.718491 3.785194 3.665337 42 H 5.418765 6.151034 5.412202 6.114644 6.041179 43 H 4.457495 5.044655 4.676066 5.090824 5.453520 44 H 2.653066 1.086915 2.180419 2.667932 4.137287 45 H 3.279073 1.087603 2.157068 2.840150 4.205569 46 H 6.161892 4.167622 2.765957 2.155793 1.088097 47 H 6.755828 4.689156 3.499580 2.165697 1.088619 48 H 5.811349 4.236013 2.803072 2.164681 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.425410 0.000000 18 C 2.222774 1.367128 0.000000 19 C 7.717339 6.598691 5.686108 0.000000 20 C 3.586004 2.530526 1.466151 4.220047 0.000000 21 C 4.711680 3.019426 2.496237 3.709493 1.398137 22 C 5.962641 4.395019 3.763841 2.447143 2.416661 23 C 6.306149 5.195536 4.258303 1.427813 2.792236 24 C 5.521384 4.933843 3.752536 2.448201 2.416609 25 C 4.140994 3.756435 2.478202 3.711443 1.397559 26 C 3.835266 6.192552 5.728590 10.280594 6.745021 27 C 4.832324 7.195244 6.543431 10.566941 7.381753 28 C 6.074868 8.472252 7.887048 11.912206 8.757767 29 C 6.521071 8.908563 8.512574 12.927074 9.528911 30 C 5.824397 8.126204 7.909459 12.702177 9.051466 31 C 4.494980 6.773401 6.558165 11.442462 7.717279 32 H 7.039823 8.459044 7.685553 10.041063 7.979473 33 H 5.485203 7.208758 7.030508 11.452480 8.019824 34 H 2.503648 4.249299 3.238408 7.107532 3.831383 35 H 2.116673 4.255869 4.324773 9.777414 5.690272 36 H 3.480404 1.076056 2.205487 6.594697 2.930946 37 H 4.819553 2.726491 2.720138 4.572630 2.154179 38 H 6.849999 5.056392 4.635802 2.664717 3.396907 39 H 6.159561 5.870823 4.619178 2.667142 3.396641 40 H 3.755862 4.023294 2.673796 4.583906 2.142620 41 H 4.855595 7.116030 6.287208 9.838417 6.944579 42 H 7.578585 9.968317 9.584856 13.950862 10.597861 43 H 6.467108 8.670226 8.595816 13.570310 9.808509 44 H 3.050648 4.666843 4.602586 9.546737 5.747197 45 H 2.621847 3.920334 3.444845 7.860536 4.307030 46 H 2.745749 4.790413 4.148546 8.479550 5.022502 47 H 2.700176 4.528987 4.396958 9.376825 5.560218 48 H 3.427234 5.715117 5.378401 10.156579 6.479544 21 22 23 24 25 21 C 0.000000 22 C 1.381194 0.000000 23 C 2.404696 1.398172 0.000000 24 C 2.780673 2.419161 1.396987 0.000000 25 C 2.407824 2.781466 2.405197 1.382456 0.000000 26 C 8.010436 9.054307 9.017917 7.917490 6.705580 27 C 8.711331 9.629379 9.397467 8.181066 7.086256 28 C 10.088213 11.011383 10.762530 9.527846 8.452551 29 C 10.816224 11.836500 11.716787 10.542357 9.389635 30 C 10.267542 11.381434 11.422413 10.346403 9.112534 31 C 8.909740 10.042602 10.138068 9.111327 7.850440 32 H 8.859750 9.422975 9.178477 8.326513 7.691864 33 H 8.965819 10.018719 10.224586 9.407382 8.281640 34 H 5.161851 6.039015 5.864705 4.735538 3.559330 35 H 6.795792 8.059337 8.379486 7.516667 6.144860 36 H 2.916151 4.237659 5.263256 5.278199 4.283537 37 H 1.081002 2.127648 3.379902 3.861485 3.391662 38 H 2.141451 1.080256 2.149756 3.396617 3.861688 39 H 3.860971 3.396955 2.148863 1.080315 2.142152 40 H 3.384470 3.861224 3.385783 2.138435 1.079798 41 H 8.297450 9.103380 8.738239 7.465191 6.468030 42 H 11.891423 12.903190 12.758014 11.564117 10.430530 43 H 10.972628 12.136847 12.263518 11.238045 9.974275 44 H 6.687980 7.863540 8.214870 7.471965 6.225766 45 H 5.276124 6.330533 6.569932 5.821133 4.657013 46 H 6.378093 7.351716 7.219054 6.058806 4.838046 47 H 6.761591 7.902705 8.040232 7.066815 5.765407 48 H 7.788487 8.875646 8.857917 7.737289 6.466779 26 27 28 29 30 26 C 0.000000 27 C 1.390842 0.000000 28 C 2.398655 1.382612 0.000000 29 C 2.816027 2.424465 1.382412 0.000000 30 C 2.437074 2.783414 2.377692 1.387731 0.000000 31 C 1.389658 2.373258 2.711950 2.385199 1.380110 32 H 5.183490 5.182820 5.782349 6.348284 6.342694 33 H 3.340240 4.224862 4.646640 4.370502 3.508223 34 H 3.183017 3.590407 4.972396 5.854282 5.615973 35 H 2.705437 3.936473 4.874056 4.942964 4.030481 36 H 7.235958 8.264000 9.534042 9.935009 9.104284 37 H 8.304148 9.142864 10.501380 11.113231 10.441422 38 H 10.027459 10.649607 12.032209 12.824553 12.320929 39 H 8.147588 8.229611 9.529089 10.638426 10.582162 40 H 5.892504 6.152813 7.500164 8.492545 8.312009 41 H 2.140567 1.078112 2.142557 3.396468 3.861432 42 H 3.895370 3.394929 2.139103 1.079619 2.158967 43 H 3.399962 3.862728 3.372343 2.159775 1.079916 44 H 2.887012 4.182731 5.160535 5.220509 4.249730 45 H 3.444927 4.433606 5.670265 6.125475 5.452999 46 H 3.359195 3.616845 4.722810 5.487931 5.324367 47 H 3.998258 4.617606 5.529450 5.916086 5.449252 48 H 2.664537 3.043433 3.801001 4.218038 3.951756 31 32 33 34 35 31 C 0.000000 32 H 5.784921 0.000000 33 H 2.897889 4.150035 0.000000 34 H 4.418031 5.319485 5.200120 0.000000 35 H 2.795797 7.020206 4.412445 3.510863 0.000000 36 H 7.755261 9.303776 8.052665 5.284449 5.196721 37 H 9.066029 9.275551 9.017814 5.699262 6.814707 38 H 10.967944 10.217441 10.811804 7.063268 8.930245 39 H 9.418739 8.366760 9.793709 5.001714 8.048085 40 H 7.106892 7.203039 7.770240 2.753755 5.593367 41 H 3.357589 5.080153 4.917401 3.149791 4.415068 42 H 3.376613 7.039580 5.143387 6.903033 5.941013 43 H 2.128565 7.028473 3.755590 6.533559 4.520533 44 H 2.960269 5.149506 2.562769 3.526834 2.457739 45 H 4.132077 4.662043 3.720873 2.376763 3.251343 46 H 4.351170 7.430386 6.361103 2.581155 3.053565 47 H 4.501220 8.586115 6.690165 3.872754 2.513858 48 H 3.199968 7.619240 5.749627 3.675953 2.478453 36 37 38 39 40 36 H 0.000000 37 H 2.283558 0.000000 38 H 4.694997 2.453451 0.000000 39 H 6.291093 4.941749 4.287088 0.000000 40 H 4.752804 4.282704 4.941462 2.469768 0.000000 41 H 8.189366 8.841137 10.147735 7.409398 5.483272 42 H 10.990028 12.191735 13.895885 11.621837 9.514021 43 H 9.595147 11.060882 13.042046 11.528056 9.220037 44 H 5.530400 6.675689 8.659991 8.024443 5.823811 45 H 4.820560 5.442119 7.169041 6.361078 4.323320 46 H 5.807052 6.822096 8.376485 6.278607 3.953123 47 H 5.430833 6.960026 8.834575 7.472833 5.096739 48 H 6.718933 8.081148 9.867299 7.989596 5.618347 41 42 43 44 45 41 H 0.000000 42 H 4.275929 0.000000 43 H 4.940800 2.519933 0.000000 44 H 4.640669 6.229936 4.702391 0.000000 45 H 4.474392 7.182395 6.118840 1.768791 0.000000 46 H 3.382040 6.440510 6.187224 4.648652 4.319711 47 H 4.731612 6.820515 6.074858 4.775409 4.899777 48 H 3.324445 5.108109 4.707146 4.427838 4.770881 46 47 48 46 H 0.000000 47 H 1.770494 0.000000 48 H 1.767592 1.767883 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393427 0.0703517 0.0656440 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.7057537904 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.6659312364 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65150.chk" B after Tr= 0.000007 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= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2754 398. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2407 1384. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54787844 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 -0.000000321 0.000000524 -0.000000607 2 9 0.000000995 0.000001058 0.000000248 3 9 0.000001015 0.000000753 0.000000444 4 8 0.000000093 0.000000010 0.000000082 5 7 0.000000773 -0.000000018 0.000000725 6 7 0.000000635 -0.000000465 0.000000857 7 7 0.000001265 -0.000000159 0.000001278 8 7 -0.000000477 -0.000000012 -0.000000367 9 7 -0.000002091 -0.000002290 -0.000000512 10 6 0.000001006 -0.000000597 0.000001263 11 6 0.000001098 0.000000048 0.000000962 12 6 0.000000456 0.000000121 0.000000378 13 6 0.000000335 0.000000354 0.000000080 14 6 0.000000109 0.000000617 -0.000000279 15 6 -0.000000034 0.000000842 -0.000000567 16 6 -0.000000170 0.000000355 -0.000000382 17 6 -0.000000655 0.000000015 -0.000000656 18 6 -0.000000686 -0.000000233 -0.000000529 19 6 -0.000001992 -0.000001855 -0.000000640 20 6 -0.000000995 -0.000000678 -0.000000542 21 6 -0.000001224 -0.000000941 -0.000000593 22 6 -0.000001453 -0.000001386 -0.000000601 23 6 -0.000001555 -0.000001517 -0.000000520 24 6 -0.000001363 -0.000001247 -0.000000376 25 6 -0.000001090 -0.000000835 -0.000000425 26 6 0.000000676 0.000000632 0.000000221 27 6 0.000000682 0.000000567 0.000000295 28 6 0.000000994 0.000000832 0.000000435 29 6 0.000001306 0.000001181 0.000000451 30 6 0.000001290 0.000001258 0.000000416 31 6 0.000000986 0.000000975 0.000000320 32 1 0.000001003 -0.000000812 0.000001402 33 1 0.000001302 0.000000412 0.000000924 34 1 -0.000000136 -0.000000140 -0.000000040 35 1 0.000000307 0.000000908 -0.000000270 36 1 -0.000000872 -0.000000037 -0.000000749 37 1 -0.000001219 -0.000000807 -0.000000606 38 1 -0.000001706 -0.000001537 -0.000000646 39 1 -0.000001424 -0.000001363 -0.000000413 40 1 -0.000000897 -0.000000640 -0.000000412 41 1 0.000000454 0.000000301 0.000000228 42 1 0.000001537 0.000001385 0.000000555 43 1 0.000001521 0.000001521 0.000000457 44 1 0.000000615 0.000000376 0.000000334 45 1 0.000000233 -0.000000133 0.000000271 46 1 -0.000000258 0.000000579 -0.000000577 47 1 -0.000000233 0.000001021 -0.000000831 48 1 0.000000168 0.000001059 -0.000000484 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002290 RMS 0.000000860 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 0.000000043 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 77 DE= 2.82D-11 DEPred=-1.63D-12 R=-1.73D+01 Trust test=-1.73D+01 RLast= 3.54D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 0 1 1 -1 0 0 Eigenvalues --- 0.00150 0.00175 0.00302 0.00369 0.00697 Eigenvalues --- 0.00868 0.01132 0.01362 0.01698 0.01766 Eigenvalues --- 0.01836 0.01870 0.01939 0.02112 0.02125 Eigenvalues --- 0.02183 0.02193 0.02221 0.02230 0.02236 Eigenvalues --- 0.02247 0.02257 0.02267 0.02281 0.02288 Eigenvalues --- 0.02303 0.02311 0.02317 0.02335 0.02398 Eigenvalues --- 0.02501 0.02592 0.02657 0.03776 0.04558 Eigenvalues --- 0.04933 0.05015 0.05389 0.05460 0.05600 Eigenvalues --- 0.05706 0.05995 0.06451 0.06741 0.07295 Eigenvalues --- 0.07661 0.08152 0.08349 0.09531 0.12790 Eigenvalues --- 0.15530 0.15607 0.15875 0.15927 0.15993 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16016 Eigenvalues --- 0.16033 0.16121 0.16231 0.16694 0.17126 Eigenvalues --- 0.19032 0.19615 0.20939 0.22058 0.22249 Eigenvalues --- 0.22696 0.23016 0.23147 0.23757 0.24087 Eigenvalues --- 0.24463 0.24639 0.24893 0.25004 0.25012 Eigenvalues --- 0.25497 0.25807 0.26035 0.26233 0.27341 Eigenvalues --- 0.29671 0.29828 0.30626 0.30973 0.32492 Eigenvalues --- 0.33751 0.34625 0.34761 0.34988 0.35049 Eigenvalues --- 0.35133 0.35294 0.35502 0.35873 0.35953 Eigenvalues --- 0.35993 0.36023 0.36033 0.36057 0.36190 Eigenvalues --- 0.36491 0.36532 0.36698 0.37332 0.38253 Eigenvalues --- 0.39251 0.41382 0.41551 0.42876 0.42987 Eigenvalues --- 0.43478 0.44224 0.46132 0.46482 0.47166 Eigenvalues --- 0.47258 0.47529 0.47981 0.48319 0.48580 Eigenvalues --- 0.48848 0.50169 0.50848 0.52608 0.52862 Eigenvalues --- 0.53076 0.53859 0.54788 0.56168 0.60767 Eigenvalues --- 0.64761 0.68704 1.29095 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 77 76 75 74 73 72 71 70 69 68 RFO step: Lambda=-5.01994087D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.50343398D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00008759 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 3.27545 0.00000 0.00000 0.00000 0.00000 3.27545 R2 3.23734 0.00000 0.00000 -0.00000 -0.00000 3.23734 R3 2.56532 -0.00000 0.00000 0.00000 0.00000 2.56532 R4 2.53478 0.00000 0.00000 -0.00000 -0.00000 2.53478 R5 2.65006 -0.00000 0.00000 -0.00000 -0.00000 2.65006 R6 1.83392 -0.00000 0.00000 0.00000 0.00000 1.83392 R7 2.54775 0.00000 0.00000 -0.00000 -0.00000 2.54774 R8 2.54093 -0.00000 0.00000 0.00000 0.00000 2.54093 R9 2.72097 0.00000 0.00000 0.00000 0.00000 2.72097 R10 2.49165 -0.00000 0.00000 -0.00000 -0.00000 2.49165 R11 2.56303 0.00000 0.00000 0.00000 0.00000 2.56303 R12 2.48691 0.00000 0.00000 -0.00000 -0.00000 2.48691 R13 2.45779 -0.00000 0.00000 -0.00000 -0.00000 2.45779 R14 2.60049 -0.00000 0.00000 0.00000 0.00000 2.60049 R15 2.18994 0.00000 0.00000 0.00000 0.00000 2.18994 R16 2.03545 0.00000 0.00000 -0.00000 -0.00000 2.03545 R17 2.03596 -0.00000 0.00000 -0.00000 -0.00000 2.03596 R18 2.92436 -0.00000 0.00000 0.00000 0.00000 2.92436 R19 2.05397 -0.00000 0.00000 -0.00000 -0.00000 2.05397 R20 2.05527 -0.00000 0.00000 -0.00000 -0.00000 2.05527 R21 2.95011 -0.00000 0.00000 -0.00000 -0.00000 2.95010 R22 2.86655 -0.00000 0.00000 0.00000 0.00000 2.86655 R23 2.88940 -0.00000 0.00000 0.00000 0.00000 2.88940 R24 2.83308 -0.00000 0.00000 0.00000 0.00000 2.83308 R25 2.06002 0.00000 0.00000 0.00000 0.00000 2.06002 R26 2.05621 -0.00000 0.00000 0.00000 0.00000 2.05621 R27 2.05719 0.00000 0.00000 0.00000 0.00000 2.05719 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58350 0.00000 0.00000 0.00000 0.00000 2.58350 R30 2.03345 0.00000 0.00000 -0.00000 -0.00000 2.03345 R31 2.77062 -0.00000 0.00000 0.00000 0.00000 2.77062 R32 2.69818 -0.00000 0.00000 -0.00000 -0.00000 2.69817 R33 2.64210 -0.00000 0.00000 0.00000 0.00000 2.64210 R34 2.64100 -0.00000 0.00000 -0.00000 -0.00000 2.64100 R35 2.61008 -0.00000 0.00000 -0.00000 -0.00000 2.61008 R36 2.04280 0.00000 0.00000 -0.00000 -0.00000 2.04280 R37 2.64216 -0.00000 0.00000 0.00000 0.00000 2.64216 R38 2.04139 -0.00000 0.00000 -0.00000 -0.00000 2.04139 R39 2.63992 -0.00000 0.00000 -0.00000 -0.00000 2.63992 R40 2.61246 -0.00000 0.00000 0.00000 0.00000 2.61246 R41 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R42 2.04052 -0.00000 0.00000 -0.00000 -0.00000 2.04052 R43 2.62831 -0.00000 0.00000 0.00000 0.00000 2.62831 R44 2.62607 -0.00000 0.00000 -0.00000 -0.00000 2.62607 R45 2.61276 -0.00000 0.00000 -0.00000 -0.00000 2.61276 R46 2.03734 -0.00000 0.00000 0.00000 0.00000 2.03734 R47 2.61238 0.00000 0.00000 0.00000 0.00000 2.61238 R48 2.62243 0.00000 0.00000 -0.00000 -0.00000 2.62243 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60803 0.00000 0.00000 0.00000 0.00000 2.60803 R51 2.04075 0.00000 0.00000 -0.00000 -0.00000 2.04074 A1 1.56128 -0.00000 0.00000 -0.00000 -0.00000 1.56128 A2 1.86094 -0.00000 0.00000 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D120 -0.00302 -0.00000 0.00000 0.00000 0.00000 -0.00302 D121 3.11986 0.00000 0.00000 0.00000 0.00000 3.11986 D122 0.00151 0.00000 0.00000 0.00000 0.00000 0.00151 D123 -0.01739 -0.00000 0.00000 0.00000 0.00000 -0.01739 D124 -3.13574 0.00000 0.00000 -0.00000 -0.00000 -3.13574 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000549 0.000006 NO RMS Displacement 0.000088 0.000004 NO Predicted change in Energy=-4.979874D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901170 8.086250 6.690727 2 9 0 -1.728356 11.014404 3.034139 3 9 0 2.309203 9.219912 -0.088471 4 8 0 1.183012 8.321544 4.465782 5 7 0 1.082133 11.276517 4.991507 6 7 0 2.353329 11.065632 5.388058 7 7 0 2.189160 12.999810 4.228906 8 7 0 -0.473195 7.322554 6.508637 9 7 0 3.562783 4.013051 12.045138 10 6 0 2.973087 12.125749 4.907889 11 6 0 1.006507 12.426883 4.299481 12 6 0 0.044204 10.308586 5.234527 13 6 0 0.064046 9.132849 4.228537 14 6 0 -1.251580 8.307431 4.386450 15 6 0 -1.243571 7.077599 3.477984 16 6 0 -1.419516 7.883127 5.814515 17 6 0 -2.169808 7.365863 8.062205 18 6 0 -0.873579 7.026023 7.791395 19 6 0 2.812879 4.526018 11.325776 20 6 0 0.072000 6.389154 8.713283 21 6 0 -0.186781 6.321666 10.085604 22 6 0 0.705680 5.710414 10.944430 23 6 0 1.886750 5.156853 10.440914 24 6 0 2.159115 5.225124 9.072438 25 6 0 1.257328 5.836035 8.221114 26 6 0 0.181194 9.636753 2.802572 27 6 0 1.215612 9.197556 1.983103 28 6 0 1.303563 9.659241 0.682824 29 6 0 0.394429 10.553031 0.148335 30 6 0 -0.638784 11.002672 0.958328 31 6 0 -0.723223 10.538865 2.255424 32 1 0 4.028663 12.277062 5.059647 33 1 0 0.081424 12.794391 3.887271 34 1 0 1.035040 7.887692 5.321168 35 1 0 -2.084301 8.956799 4.115811 36 1 0 -2.728272 7.215728 8.969660 37 1 0 -1.085818 6.764677 10.490622 38 1 0 0.500968 5.664282 12.004108 39 1 0 3.072698 4.797866 8.685275 40 1 0 1.460809 5.884358 7.161764 41 1 0 1.945463 8.504540 2.369589 42 1 0 0.500668 10.889579 -0.871972 43 1 0 -1.373821 11.708007 0.599942 44 1 0 -0.910496 10.826685 5.195707 45 1 0 0.187972 9.910930 6.236565 46 1 0 -0.384016 6.452774 3.711896 47 1 0 -2.151551 6.493618 3.618088 48 1 0 -1.181241 7.376855 2.433267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829101 0.000000 3 F 8.625004 5.410432 0.000000 4 O 4.656854 4.216297 4.776671 0.000000 5 N 5.378834 3.434943 5.616182 3.003070 0.000000 6 N 6.179273 4.712081 5.779360 3.122539 1.348208 7 N 7.491001 4.551509 5.739493 4.791098 2.185591 8 N 2.551755 5.222769 7.406992 2.813229 4.511602 9 N 9.329703 12.578282 13.263005 9.037315 10.424264 10 C 7.348670 5.181659 5.817924 4.227505 2.074583 11 C 6.311030 3.328012 5.588900 4.112496 1.344605 12 C 3.966677 2.912362 5.886402 2.415821 1.439876 13 C 3.993777 2.859990 4.866710 1.402351 2.492777 14 C 2.842492 3.063293 5.791089 2.435925 3.824628 15 C 3.753229 3.991297 5.470951 2.900250 5.032948 16 C 1.733293 4.198901 7.108838 2.963856 4.295426 17 C 1.713126 6.228015 9.483277 5.008891 5.941171 18 C 2.539031 6.266523 8.776989 4.119180 5.452603 19 C 8.173695 11.466177 12.351978 8.007621 9.417414 20 C 3.976256 7.542340 9.512578 4.796847 6.225617 21 C 4.691147 8.609379 10.869295 6.120315 7.218762 22 C 6.062009 9.830032 11.688146 7.001337 8.158463 23 C 6.750515 10.111390 11.294018 6.797994 8.233695 24 C 6.282123 9.224383 9.995154 5.635767 7.377889 25 C 4.969774 7.914197 9.033618 4.503975 6.329289 26 C 5.198344 2.365994 3.613904 2.345140 2.879576 27 C 6.351742 3.615600 2.342618 2.632898 3.659288 28 C 7.499932 4.069114 1.341349 4.014317 4.607534 29 C 7.729740 3.612056 2.345132 4.923591 4.944966 30 C 6.817940 2.344418 3.600646 4.775942 4.393526 31 C 5.516401 1.357507 4.053282 3.665505 3.359998 32 H 8.261109 6.232195 6.229433 4.908822 3.112520 33 H 6.238736 2.677964 5.791927 4.642686 2.127133 34 H 4.172393 4.758485 5.715111 0.970468 3.405148 35 H 2.838190 2.351691 6.086714 3.346844 4.021721 36 H 2.445657 7.117596 10.556639 6.066786 6.843602 37 H 4.413758 8.606518 11.378556 6.623452 7.436193 38 H 6.758143 10.679608 12.733526 8.022006 9.000639 39 H 7.104843 9.676301 9.854746 5.813032 7.718756 40 H 4.908876 7.316108 8.025683 3.644909 5.824843 41 H 6.506693 4.498666 2.585753 2.238045 3.911989 42 H 8.753603 4.499092 2.583111 5.962551 5.904931 43 H 7.248971 2.555797 4.497688 5.740231 5.050122 44 H 3.702412 2.318730 6.393021 3.345340 2.052953 45 H 3.616423 3.891721 6.706952 2.579133 2.052930 46 H 4.228208 4.803652 5.417866 2.552690 5.201490 47 H 3.541118 4.577947 6.408555 3.896051 5.934570 48 H 4.646220 3.727217 4.683933 3.257799 5.184093 6 7 8 9 10 6 N 0.000000 7 N 2.260892 0.000000 8 N 4.822401 6.672071 0.000000 9 N 9.773350 11.989252 7.608861 0.000000 10 C 1.318526 1.356297 6.124534 10.821456 0.000000 11 C 2.202711 1.316014 5.755351 11.718461 2.080451 12 C 2.434901 3.585358 3.287468 9.919606 3.462243 13 C 3.212624 4.412426 2.960515 9.977612 4.228651 14 C 4.648253 5.820819 2.465673 10.013755 5.718326 15 C 5.700041 6.886226 3.136613 10.290219 6.731170 16 C 4.954246 6.458881 1.300604 8.866874 6.173878 17 C 6.426361 8.089261 2.300858 7.743882 7.684763 18 C 5.701526 7.599857 1.376120 6.844971 7.008469 19 C 8.845011 11.070671 6.467126 1.158867 9.948409 20 C 6.175032 8.263944 2.455390 5.378911 7.470330 21 C 7.143130 9.194760 3.725387 4.819616 8.395289 22 C 7.890904 10.021690 4.864669 3.500805 9.096014 23 C 7.788627 10.009619 5.071726 2.586678 8.964374 24 C 6.908249 9.160047 4.230998 3.503762 8.100904 25 C 6.047818 8.253830 2.852547 4.823023 7.313124 26 C 3.666688 4.168514 4.417993 11.335175 4.292101 27 C 4.046952 4.522008 5.181521 11.559967 4.496377 28 C 5.021870 4.951604 6.523578 12.887425 5.169347 29 C 5.617361 5.085159 7.186250 13.940722 5.637045 30 C 5.345952 4.762615 6.661577 13.763186 5.468632 31 C 4.422222 4.293350 5.338257 12.521764 4.818348 32 H 2.093362 2.143891 6.849339 10.830882 1.077111 33 H 3.225294 2.145101 6.092631 12.481289 3.138543 34 H 3.441171 5.353389 2.001058 8.161746 4.678456 35 H 5.075268 5.883978 3.315423 10.918077 6.020532 36 H 7.312475 8.950502 3.339673 7.700199 8.550542 37 H 7.507468 9.423982 4.067276 5.621161 8.739719 38 H 8.739447 10.821910 5.822290 3.478930 9.910512 39 H 7.118568 9.376127 4.866740 3.484938 8.244782 40 H 5.548713 7.730576 2.497069 5.636260 6.806019 41 H 3.979536 4.870719 4.937481 10.789135 4.540059 42 H 6.530798 5.772611 8.255026 14.950415 6.406853 43 H 6.101667 5.247186 7.413231 14.648376 6.134209 44 H 3.278207 3.907051 3.767486 10.646620 4.105194 45 H 2.596550 4.192449 2.685303 8.939454 3.798377 46 H 5.619700 7.053525 2.930227 9.537945 6.699491 47 H 6.658081 7.845088 3.443732 10.479599 7.723108 48 H 5.901784 6.797172 4.136776 11.234278 6.777477 11 12 13 14 15 11 C 0.000000 12 C 2.507493 0.000000 13 C 3.426942 1.547504 0.000000 14 C 4.698554 2.530398 1.561128 0.000000 15 C 5.861105 3.896548 2.548969 1.529007 0.000000 16 C 5.369044 2.891663 2.505611 1.499202 2.477743 17 C 7.061232 4.642977 4.775914 3.903955 4.685733 18 C 6.700558 4.260883 4.244033 3.657669 4.329558 19 C 10.726392 8.843471 8.896616 8.886684 9.195281 20 C 7.537183 5.240655 5.257459 4.914584 5.441786 21 C 8.495695 6.283458 6.501608 6.128411 6.734158 22 C 9.452873 7.360960 7.564917 7.320004 7.836873 23 C 9.557477 7.552602 7.597659 7.512110 7.872139 24 C 8.716362 6.711483 6.566811 6.564445 6.804987 25 C 7.673421 5.513174 5.313527 5.206444 5.503931 26 C 3.272111 2.526763 1.516911 2.515672 3.005895 27 C 3.979684 3.630198 2.524335 3.557448 3.574419 28 C 4.563803 4.767141 3.792832 4.698190 4.578831 29 C 4.595430 5.104092 4.332911 5.070866 5.084116 30 C 3.987312 4.385670 3.832032 4.403619 4.703257 31 C 3.276392 3.084967 2.547518 3.130452 3.707530 32 H 3.119893 4.447628 5.127867 6.640191 7.571825 33 H 1.077384 2.827668 3.677452 4.707323 5.882588 34 H 4.652840 2.617249 1.920179 2.505695 3.040665 35 H 4.650625 2.758512 2.158493 1.090113 2.155236 36 H 7.931916 5.586020 5.826717 4.937433 5.690511 37 H 8.646885 6.439159 6.792947 6.298292 7.021388 38 H 10.263997 8.222252 8.525337 8.251447 8.816784 39 H 9.039151 7.172690 6.906995 7.035363 7.137454 40 H 7.155676 5.029395 4.594286 4.575009 4.723106 41 H 4.471119 3.882942 2.718491 3.785190 3.665329 42 H 5.418773 6.151035 5.412202 6.114643 6.041165 43 H 4.457503 5.044655 4.676067 5.090825 5.453510 44 H 2.653066 1.086915 2.180420 2.667935 4.137289 45 H 3.279072 1.087603 2.157069 2.840149 4.205574 46 H 6.161883 4.167621 2.765950 2.155793 1.088097 47 H 6.755832 4.689158 3.499580 2.165698 1.088619 48 H 5.811350 4.236015 2.803079 2.164681 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.425409 0.000000 18 C 2.222775 1.367128 0.000000 19 C 7.717341 6.598696 5.686110 0.000000 20 C 3.586005 2.530528 1.466151 4.220049 0.000000 21 C 4.711688 3.019419 2.496239 3.709493 1.398137 22 C 5.962648 4.395016 3.763843 2.447143 2.416662 23 C 6.306151 5.195541 4.258305 1.427813 2.792238 24 C 5.521380 4.933853 3.752537 2.448201 2.416610 25 C 4.140990 3.756446 2.478203 3.711443 1.397559 26 C 3.835268 6.192567 5.728596 10.280583 6.745022 27 C 4.832323 7.195252 6.543434 10.566933 7.381754 28 C 6.074866 8.472258 7.887051 11.912197 8.757768 29 C 6.521072 8.908574 8.512579 12.927064 9.528912 30 C 5.824401 8.126221 7.909467 12.702165 9.051468 31 C 4.494985 6.773422 6.558173 11.442449 7.717281 32 H 7.039826 8.459094 7.685560 10.040976 7.979455 33 H 5.485217 7.208816 7.030525 11.452432 8.019822 34 H 2.503649 4.249310 3.238414 7.107523 3.831384 35 H 2.116673 4.255868 4.324773 9.777412 5.690271 36 H 3.480403 1.076056 2.205489 6.594708 2.930951 37 H 4.819570 2.726475 2.720141 4.572627 2.154180 38 H 6.850007 5.056385 4.635803 2.664716 3.396908 39 H 6.159553 5.870835 4.619178 2.667143 3.396641 40 H 3.755853 4.023311 2.673799 4.583904 2.142620 41 H 4.855590 7.116033 6.287209 9.838411 6.944579 42 H 7.578586 9.968326 9.584860 13.950852 10.597863 43 H 6.467114 8.670247 8.595826 13.570296 9.808512 44 H 3.050665 4.666901 4.602607 9.546710 5.747201 45 H 2.621856 3.920389 3.444862 7.860502 4.307028 46 H 2.745757 4.790404 4.148566 8.479605 5.022536 47 H 2.700167 4.528943 4.396949 9.376859 5.560226 48 H 3.427233 5.715096 5.378408 10.156623 6.479566 21 22 23 24 25 21 C 0.000000 22 C 1.381194 0.000000 23 C 2.404696 1.398172 0.000000 24 C 2.780672 2.419160 1.396986 0.000000 25 C 2.407823 2.781465 2.405197 1.382456 0.000000 26 C 8.010479 9.054340 9.017910 7.917440 6.705529 27 C 8.711371 9.629412 9.397461 8.181020 7.086208 28 C 10.088252 11.011415 10.762524 9.527801 8.452506 29 C 10.816265 11.836532 11.716780 10.542311 9.389590 30 C 10.267584 11.381467 11.422405 10.346355 9.112487 31 C 8.909784 10.042635 10.138060 9.111278 7.850391 32 H 8.859851 9.423044 9.178410 8.326316 7.691684 33 H 8.965904 10.018778 10.224550 9.407261 8.281525 34 H 5.161893 6.039047 5.864699 4.735487 3.559269 35 H 6.795803 8.059345 8.379484 7.516656 6.144848 36 H 2.916137 4.237654 5.263267 5.278220 4.283558 37 H 1.081002 2.127646 3.379901 3.861484 3.391662 38 H 2.141450 1.080256 2.149756 3.396616 3.861687 39 H 3.860970 3.396955 2.148863 1.080315 2.142151 40 H 3.384470 3.861223 3.385781 2.138433 1.079797 41 H 8.297488 9.103412 8.738235 7.465146 6.467982 42 H 11.891463 12.903222 12.758008 11.564073 10.430486 43 H 10.972672 12.136881 12.263510 11.237998 9.974230 44 H 6.688053 7.863591 8.214851 7.471883 6.225683 45 H 5.276207 6.330588 6.569905 5.821028 4.656901 46 H 6.378107 7.351740 7.219105 6.058882 4.838122 47 H 6.761558 7.902687 8.040260 7.066884 5.765477 48 H 7.788494 8.875663 8.857956 7.737345 6.466832 26 27 28 29 30 26 C 0.000000 27 C 1.390843 0.000000 28 C 2.398656 1.382612 0.000000 29 C 2.816027 2.424465 1.382412 0.000000 30 C 2.437075 2.783413 2.377692 1.387730 0.000000 31 C 1.389658 2.373258 2.711950 2.385199 1.380110 32 H 5.183497 5.182831 5.782365 6.348302 6.342708 33 H 3.340240 4.224862 4.646641 4.370504 3.508227 34 H 3.183016 3.590408 4.972397 5.854282 5.615973 35 H 2.705440 3.936475 4.874059 4.942968 4.030486 36 H 7.235975 8.264009 9.534050 9.935020 9.104303 37 H 8.304231 9.142940 10.501454 11.113310 10.441506 38 H 10.027515 10.649661 12.032262 12.824608 12.320986 39 H 8.147504 8.229529 9.529010 10.638346 10.582080 40 H 5.892405 6.152717 7.500076 8.492459 8.311921 41 H 2.140567 1.078112 2.142556 3.396468 3.861432 42 H 3.895370 3.394929 2.139103 1.079619 2.158967 43 H 3.399962 3.862727 3.372343 2.159775 1.079916 44 H 2.887010 4.182729 5.160533 5.220507 4.249727 45 H 3.444928 4.433609 5.670268 6.125477 5.453000 46 H 3.359175 3.616817 4.722778 5.487901 5.324342 47 H 3.998257 4.617602 5.529445 5.916083 5.449252 48 H 2.664537 3.043437 3.800999 4.218027 3.951741 31 32 33 34 35 31 C 0.000000 32 H 5.784931 0.000000 33 H 2.897892 4.150035 0.000000 34 H 4.418030 5.319468 5.200109 0.000000 35 H 2.795801 7.020207 4.412449 3.510863 0.000000 36 H 7.755283 9.303842 8.052736 5.284462 5.196717 37 H 9.066115 9.275763 9.017990 5.699338 6.814732 38 H 10.968001 10.217584 10.811915 7.063319 8.930258 39 H 9.418656 8.366446 9.793517 5.001629 8.048066 40 H 7.106800 7.202738 7.770042 2.753620 5.593346 41 H 3.357589 5.080164 4.917400 3.149792 4.415069 42 H 3.376613 7.039600 5.143390 6.903033 5.941017 43 H 2.128566 7.028487 3.755596 6.533559 4.520538 44 H 2.960266 5.149505 2.562768 3.526830 2.457737 45 H 4.132077 4.662041 3.720871 2.376756 3.251336 46 H 4.351151 7.430378 6.361092 2.581176 3.053565 47 H 4.501222 8.586115 6.690170 3.872762 2.513863 48 H 3.199956 7.619253 5.749622 3.675980 2.478446 36 37 38 39 40 36 H 0.000000 37 H 2.283512 0.000000 38 H 4.694982 2.453447 0.000000 39 H 6.291119 4.941748 4.287088 0.000000 40 H 4.752834 4.282705 4.941460 2.469765 0.000000 41 H 8.189369 8.841208 10.147788 7.409317 5.483173 42 H 10.990039 12.191812 13.895941 11.621759 9.513938 43 H 9.595170 11.060967 13.042103 11.527974 9.219952 44 H 5.530465 6.675834 8.660078 8.024312 5.823664 45 H 4.820622 5.442283 7.169138 6.360916 4.323123 46 H 5.807040 6.822091 8.376497 6.278702 3.953235 47 H 5.430780 6.959956 8.834535 7.472935 5.096861 48 H 6.718906 8.081140 9.867307 7.989668 5.618422 41 42 43 44 45 41 H 0.000000 42 H 4.275928 0.000000 43 H 4.940800 2.519933 0.000000 44 H 4.640669 6.229934 4.702389 0.000000 45 H 4.474396 7.182397 6.118840 1.768791 0.000000 46 H 3.382012 6.440478 6.187200 4.648653 4.319719 47 H 4.731605 6.820511 6.074860 4.775413 4.899777 48 H 3.324456 5.108097 4.707128 4.427834 4.770887 46 47 48 46 H 0.000000 47 H 1.770494 0.000000 48 H 1.767593 1.767882 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393416 0.0703521 0.0656438 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.7052342387 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.6654117019 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65150.chk" B after Tr= -0.000042 -0.000030 0.000039 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= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 2.71D-15 for 1364 822. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 3.37D-15 for 2986 2432. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54787844 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 -0.000000249 0.000000638 -0.000000452 2 9 0.000000997 0.000001022 0.000000289 3 9 0.000001065 0.000000742 0.000000401 4 8 0.000000257 -0.000000143 0.000000277 5 7 0.000000497 -0.000000015 0.000000676 6 7 0.000000752 -0.000000246 0.000001303 7 7 0.000001433 -0.000000017 0.000001637 8 7 -0.000000529 0.000000055 -0.000000507 9 7 -0.000002280 -0.000002238 -0.000000648 10 6 0.000001018 -0.000000698 0.000000611 11 6 0.000001021 -0.000000296 0.000001007 12 6 0.000000590 -0.000000139 0.000000196 13 6 0.000000124 0.000000738 0.000000116 14 6 0.000000339 0.000000659 -0.000000360 15 6 -0.000000117 0.000000898 -0.000000394 16 6 -0.000000237 0.000000067 -0.000000361 17 6 -0.000000834 -0.000000000 -0.000000651 18 6 -0.000000704 -0.000000186 -0.000000571 19 6 -0.000001481 -0.000002071 -0.000000286 20 6 -0.000001025 -0.000000653 -0.000000410 21 6 -0.000001246 -0.000000891 -0.000000638 22 6 -0.000001590 -0.000001256 -0.000000663 23 6 -0.000001709 -0.000001494 -0.000000422 24 6 -0.000001490 -0.000001217 -0.000000660 25 6 -0.000001046 -0.000000897 -0.000000526 26 6 0.000000785 0.000000547 0.000000167 27 6 0.000000765 0.000000438 0.000000339 28 6 0.000000762 0.000000980 0.000000398 29 6 0.000001474 0.000001130 0.000000391 30 6 0.000001299 0.000001189 0.000000510 31 6 0.000000833 0.000001128 0.000000218 32 1 0.000000997 -0.000000811 0.000001428 33 1 0.000001299 0.000000565 0.000000858 34 1 -0.000000122 -0.000000112 -0.000000150 35 1 0.000000238 0.000000929 -0.000000279 36 1 -0.000000800 -0.000000095 -0.000000716 37 1 -0.000001189 -0.000000719 -0.000000615 38 1 -0.000001669 -0.000001523 -0.000000566 39 1 -0.000001349 -0.000001450 -0.000000407 40 1 -0.000000931 -0.000000659 -0.000000444 41 1 0.000000447 0.000000360 0.000000268 42 1 0.000001552 0.000001376 0.000000580 43 1 0.000001488 0.000001533 0.000000485 44 1 0.000000557 0.000000394 0.000000270 45 1 0.000000250 -0.000000170 0.000000285 46 1 -0.000000262 0.000000567 -0.000000603 47 1 -0.000000237 0.000001033 -0.000000842 48 1 0.000000257 0.000001010 -0.000000536 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002280 RMS 0.000000869 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000260 RMS 0.000000071 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 78 DE= -1.23D-11 DEPred=-4.98D-11 R= 2.47D-01 Trust test= 2.47D-01 RLast= 2.48D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 -1 0 0 Eigenvalues --- 0.00158 0.00200 0.00296 0.00360 0.00691 Eigenvalues --- 0.00861 0.01133 0.01364 0.01697 0.01763 Eigenvalues --- 0.01832 0.01868 0.01939 0.02112 0.02125 Eigenvalues --- 0.02183 0.02193 0.02221 0.02230 0.02237 Eigenvalues --- 0.02246 0.02257 0.02267 0.02281 0.02288 Eigenvalues --- 0.02304 0.02311 0.02318 0.02334 0.02398 Eigenvalues --- 0.02502 0.02593 0.02657 0.03771 0.04558 Eigenvalues --- 0.04884 0.05011 0.05384 0.05452 0.05599 Eigenvalues --- 0.05707 0.06000 0.06429 0.06735 0.07281 Eigenvalues --- 0.07607 0.08144 0.08292 0.09523 0.12786 Eigenvalues --- 0.15483 0.15571 0.15889 0.15926 0.15996 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16015 Eigenvalues --- 0.16033 0.16142 0.16219 0.16693 0.17111 Eigenvalues --- 0.19022 0.19628 0.20937 0.22060 0.22204 Eigenvalues --- 0.22720 0.23019 0.23085 0.23762 0.24067 Eigenvalues --- 0.24463 0.24638 0.24888 0.25005 0.25010 Eigenvalues --- 0.25503 0.25765 0.25998 0.26232 0.27332 Eigenvalues --- 0.29650 0.29788 0.30634 0.30953 0.32489 Eigenvalues --- 0.33757 0.34591 0.34764 0.34990 0.35049 Eigenvalues --- 0.35133 0.35300 0.35499 0.35875 0.35952 Eigenvalues --- 0.35992 0.36023 0.36033 0.36054 0.36189 Eigenvalues --- 0.36491 0.36533 0.36689 0.37334 0.38247 Eigenvalues --- 0.39238 0.41349 0.41552 0.42894 0.42999 Eigenvalues --- 0.43438 0.44201 0.46131 0.46456 0.47170 Eigenvalues --- 0.47253 0.47526 0.47974 0.48316 0.48554 Eigenvalues --- 0.48843 0.50085 0.50837 0.52539 0.52865 Eigenvalues --- 0.53055 0.53850 0.54790 0.56132 0.60737 Eigenvalues --- 0.64735 0.68635 1.29110 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 78 77 76 75 74 73 72 71 70 69 RFO step: Lambda=-8.12547683D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.48940 0.51060 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004409 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27545 0.00000 -0.00000 0.00000 0.00000 3.27545 R2 3.23734 -0.00000 0.00000 0.00000 0.00000 3.23734 R3 2.56532 -0.00000 -0.00000 -0.00000 -0.00000 2.56532 R4 2.53478 0.00000 0.00000 0.00000 0.00000 2.53478 R5 2.65006 0.00000 0.00000 0.00000 0.00000 2.65006 R6 1.83392 -0.00000 -0.00000 -0.00000 -0.00000 1.83392 R7 2.54774 0.00000 0.00000 0.00000 0.00000 2.54774 R8 2.54093 -0.00000 -0.00000 -0.00000 -0.00000 2.54093 R9 2.72097 -0.00000 -0.00000 0.00000 0.00000 2.72097 R10 2.49165 0.00000 0.00000 -0.00000 0.00000 2.49165 R11 2.56303 -0.00000 -0.00000 -0.00000 -0.00000 2.56303 R12 2.48691 0.00000 0.00000 0.00000 0.00000 2.48691 R13 2.45779 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0.00048 D98 -3.13370 0.00000 -0.00000 -0.00000 -0.00000 -3.13370 D99 3.13957 -0.00000 -0.00000 0.00000 -0.00000 3.13957 D100 0.00539 0.00000 -0.00000 0.00000 -0.00000 0.00539 D101 3.13400 0.00000 0.00000 -0.00000 0.00000 3.13400 D102 -0.01415 -0.00000 0.00000 -0.00000 -0.00000 -0.01415 D103 -0.00351 0.00000 -0.00000 -0.00000 -0.00000 -0.00351 D104 3.13152 -0.00000 -0.00000 -0.00000 -0.00000 3.13152 D105 0.03078 -0.00000 -0.00000 0.00000 -0.00000 0.03078 D106 -3.13430 -0.00000 -0.00000 0.00000 -0.00000 -3.13430 D107 -3.11499 -0.00000 0.00000 0.00000 0.00000 -3.11498 D108 0.00313 -0.00000 0.00000 -0.00000 0.00000 0.00313 D109 -3.14026 -0.00000 -0.00000 0.00000 -0.00000 -3.14026 D110 -0.00066 0.00000 0.00000 0.00000 0.00000 -0.00066 D111 0.00795 0.00000 0.00000 0.00000 0.00000 0.00795 D112 -3.13564 0.00000 0.00000 0.00000 0.00000 -3.13564 D113 -3.13826 0.00000 0.00000 -0.00000 -0.00000 -3.13826 D114 -0.00363 0.00000 0.00000 0.00000 0.00000 -0.00363 D115 0.00534 -0.00000 -0.00000 -0.00000 -0.00000 0.00534 D116 3.13996 -0.00000 -0.00000 -0.00000 -0.00000 3.13996 D117 -0.00564 0.00000 0.00000 0.00000 0.00000 -0.00564 D118 3.13151 0.00000 -0.00000 0.00000 0.00000 3.13151 D119 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D120 -0.00302 0.00000 -0.00000 -0.00000 -0.00000 -0.00302 D121 3.11986 -0.00000 -0.00000 -0.00000 -0.00000 3.11986 D122 0.00151 -0.00000 -0.00000 0.00000 -0.00000 0.00151 D123 -0.01739 0.00000 -0.00000 -0.00000 -0.00000 -0.01739 D124 -3.13574 0.00000 0.00000 0.00000 0.00000 -3.13574 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000275 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-3.948577D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901154 8.086277 6.690733 2 9 0 -1.728367 11.014387 3.034130 3 9 0 2.309226 9.219935 -0.088459 4 8 0 1.183022 8.321558 4.465789 5 7 0 1.082110 11.276531 4.991511 6 7 0 2.353306 11.065660 5.388071 7 7 0 2.189125 12.999830 4.228908 8 7 0 -0.473192 7.322542 6.508631 9 7 0 3.562764 4.013007 12.045128 10 6 0 2.973056 12.125779 4.907898 11 6 0 1.006477 12.426893 4.299479 12 6 0 0.044190 10.308589 5.234526 13 6 0 0.064048 9.132852 4.228538 14 6 0 -1.251571 8.307421 4.386445 15 6 0 -1.243543 7.077585 3.477986 16 6 0 -1.419510 7.883123 5.814511 17 6 0 -2.169793 7.365891 8.062212 18 6 0 -0.873571 7.026029 7.791395 19 6 0 2.812866 4.525984 11.325767 20 6 0 0.072004 6.389153 8.713281 21 6 0 -0.186742 6.321730 10.085612 22 6 0 0.705713 5.710468 10.944436 23 6 0 1.886742 5.156831 10.440908 24 6 0 2.159073 5.225037 9.072421 25 6 0 1.257292 5.835960 8.221099 26 6 0 0.181199 9.636755 2.802572 27 6 0 1.215625 9.197569 1.983109 28 6 0 1.303578 9.659254 0.682830 29 6 0 0.394437 10.553034 0.148336 30 6 0 -0.638785 11.002664 0.958324 31 6 0 -0.723226 10.538858 2.255420 32 1 0 4.028631 12.277104 5.059662 33 1 0 0.081394 12.794390 3.887262 34 1 0 1.035046 7.887698 5.321171 35 1 0 -2.084296 8.956779 4.115798 36 1 0 -2.728252 7.215766 8.969672 37 1 0 -1.085745 6.764804 10.490636 38 1 0 0.501030 5.664387 12.004122 39 1 0 3.072626 4.797721 8.685250 40 1 0 1.460745 5.884234 7.161741 41 1 0 1.945482 8.504561 2.369600 42 1 0 0.500677 10.889583 -0.871970 43 1 0 -1.373828 11.707992 0.599934 44 1 0 -0.910515 10.826678 5.195703 45 1 0 0.187958 9.910934 6.236565 46 1 0 -0.383989 6.452764 3.711914 47 1 0 -2.151523 6.493601 3.618079 48 1 0 -1.181198 7.376834 2.433268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829078 0.000000 3 F 8.625004 5.410432 0.000000 4 O 4.656847 4.216297 4.776672 0.000000 5 N 5.378797 3.434944 5.616182 3.003071 0.000000 6 N 6.179239 4.712082 5.779362 3.122541 1.348209 7 N 7.490963 4.551508 5.739485 4.791095 2.185591 8 N 2.551755 5.222771 7.406993 2.813233 4.511612 9 N 9.329701 12.578293 13.263008 9.037320 10.424295 10 C 7.348634 5.181658 5.817920 4.227504 2.074583 11 C 6.310992 3.328010 5.588894 4.112493 1.344604 12 C 3.966644 2.912362 5.886402 2.415820 1.439876 13 C 3.993764 2.859989 4.866710 1.402351 2.492777 14 C 2.842494 3.063291 5.791090 2.435926 3.824628 15 C 3.753249 3.991300 5.470957 2.900248 5.032948 16 C 1.733293 4.198895 7.108840 2.963857 4.295421 17 C 1.713126 6.228000 9.483276 5.008884 5.941143 18 C 2.539031 6.266517 8.776988 4.119177 5.452596 19 C 8.173693 11.466186 12.351979 8.007626 9.417441 20 C 3.976255 7.542339 9.512577 4.796846 6.225620 21 C 4.691147 8.609357 10.869276 6.120291 7.218718 22 C 6.062009 9.830017 11.688130 7.001319 8.158434 23 C 6.750513 10.111396 11.294019 6.797997 8.233716 24 C 6.282120 9.224409 9.995173 5.635794 7.377957 25 C 4.969771 7.914222 9.033638 4.504005 6.329355 26 C 5.198334 2.365994 3.613904 2.345140 2.879576 27 C 6.351737 3.615600 2.342618 2.632899 3.659288 28 C 7.499928 4.069113 1.341349 4.014318 4.607534 29 C 7.729733 3.612056 2.345132 4.923592 4.944966 30 C 6.817928 2.344418 3.600646 4.775942 4.393527 31 C 5.516387 1.357507 4.053282 3.665505 3.359999 32 H 8.261074 6.232195 6.229429 4.908821 3.112520 33 H 6.238699 2.677962 5.791919 4.642684 2.127133 34 H 4.172387 4.758486 5.715110 0.970468 3.405154 35 H 2.838190 2.351689 6.086713 3.346844 4.021722 36 H 2.445659 7.117580 10.556638 6.066778 6.843568 37 H 4.413759 8.606474 11.378521 6.623410 7.436104 38 H 6.758144 10.679581 12.733499 8.021978 9.000584 39 H 7.104840 9.676343 9.854782 5.813078 7.718862 40 H 4.908871 7.316152 8.025723 3.644974 5.824958 41 H 6.506692 4.498666 2.585754 2.238046 3.911988 42 H 8.753597 4.499093 2.583111 5.962552 5.904931 43 H 7.248957 2.555797 4.497688 5.740231 5.050122 44 H 3.702371 2.318731 6.393022 3.345339 2.052953 45 H 3.616387 3.891722 6.706951 2.579131 2.052930 46 H 4.228221 4.803659 5.417885 2.552693 5.201494 47 H 3.541153 4.577943 6.408557 3.896053 5.934569 48 H 4.646242 3.727226 4.683929 3.257787 5.184091 6 7 8 9 10 6 N 0.000000 7 N 2.260892 0.000000 8 N 4.822414 6.672081 0.000000 9 N 9.773387 11.989294 7.608861 0.000000 10 C 1.318526 1.356297 6.124546 10.821501 0.000000 11 C 2.202711 1.316015 5.755360 11.718496 2.080451 12 C 2.434902 3.585358 3.287477 9.919627 3.462243 13 C 3.212626 4.412423 2.960519 9.977620 4.228650 14 C 4.648254 5.820817 2.465671 10.013752 5.718325 15 C 5.700043 6.886224 3.136599 10.290196 6.731168 16 C 4.954244 6.458876 1.300604 8.866873 6.173874 17 C 6.426332 8.089231 2.300858 7.743879 7.684734 18 C 5.701519 7.599850 1.376120 6.844970 7.008463 19 C 8.845043 11.070707 6.467126 1.158867 9.948447 20 C 6.175036 8.263950 2.455389 5.378910 7.470336 21 C 7.143080 9.194713 3.725382 4.819616 8.395238 22 C 7.890870 10.021658 4.864665 3.500805 9.095980 23 C 7.788652 10.009646 5.071725 2.586678 8.964403 24 C 6.908331 9.160128 4.231000 3.503762 8.100992 25 C 6.047897 8.253905 2.852551 4.823023 7.313206 26 C 3.666691 4.168510 4.417995 11.335182 4.292099 27 C 4.046955 4.522002 5.181522 11.559972 4.496373 28 C 5.021872 4.951597 6.523579 12.887429 5.169343 29 C 5.617364 5.085153 7.186251 13.940728 5.637042 30 C 5.345955 4.762611 6.661578 13.763195 5.468630 31 C 4.422225 4.293347 5.338259 12.521773 4.818347 32 H 2.093362 2.143891 6.849351 10.830931 1.077111 33 H 3.225294 2.145101 6.092640 12.481322 3.138543 34 H 3.441180 5.353394 2.001061 8.161751 4.678462 35 H 5.075270 5.883977 3.315424 10.918079 6.020532 36 H 7.312440 8.950466 3.339673 7.700193 8.550506 37 H 7.507369 9.423882 4.067266 5.621163 8.739616 38 H 8.739382 10.821845 5.822285 3.478930 9.910443 39 H 7.118698 9.376255 4.866746 3.484937 8.244922 40 H 5.548851 7.730703 2.497078 5.636261 6.806158 41 H 3.979537 4.870712 4.937483 10.789138 4.540054 42 H 6.530800 5.772604 8.255027 14.950421 6.406850 43 H 6.101669 5.247183 7.413232 14.648385 6.134207 44 H 3.278207 3.907052 3.767492 10.646640 4.105195 45 H 2.596549 4.192450 2.685314 8.939477 3.798377 46 H 5.619706 7.053529 2.930204 9.537910 6.699495 47 H 6.658083 7.845085 3.443723 10.479579 7.723107 48 H 5.901780 6.797167 4.136762 11.234249 6.777470 11 12 13 14 15 11 C 0.000000 12 C 2.507493 0.000000 13 C 3.426939 1.547503 0.000000 14 C 4.698551 2.530397 1.561129 0.000000 15 C 5.861103 3.896547 2.548969 1.529006 0.000000 16 C 5.369039 2.891658 2.505610 1.499202 2.477742 17 C 7.061203 4.642952 4.775904 3.903956 4.685742 18 C 6.700551 4.260876 4.244029 3.657668 4.329553 19 C 10.726422 8.843489 8.896623 8.886681 9.195259 20 C 7.537187 5.240657 5.257458 4.914582 5.441775 21 C 8.495652 6.283423 6.501586 6.128404 6.734156 22 C 9.452844 7.360937 7.564901 7.319998 7.836866 23 C 9.557500 7.552617 7.597664 7.512107 7.872119 24 C 8.716431 6.711532 6.566837 6.564446 6.804956 25 C 7.673487 5.513224 5.313556 5.206446 5.503901 26 C 3.272107 2.526763 1.516911 2.515673 3.005898 27 C 3.979679 3.630198 2.524335 3.557449 3.574423 28 C 4.563797 4.767141 3.792832 4.698191 4.578836 29 C 4.595425 5.104092 4.332911 5.070866 5.084122 30 C 3.987308 4.385670 3.832032 4.403618 4.703263 31 C 3.276389 3.084968 2.547518 3.130451 3.707534 32 H 3.119893 4.447628 5.127866 6.640191 7.571824 33 H 1.077384 2.827669 3.677450 4.707321 5.882587 34 H 4.652844 2.617253 1.920180 2.505693 3.040655 35 H 4.650624 2.758514 2.158494 1.090114 2.155236 36 H 7.931881 5.585992 5.826707 4.937435 5.690524 37 H 8.646795 6.439088 6.792904 6.298278 7.021395 38 H 10.263940 8.222210 8.525310 8.251438 8.816782 39 H 9.039260 7.172767 6.907039 7.035368 7.137415 40 H 7.155787 5.029484 4.594341 4.575015 4.723062 41 H 4.471113 3.882941 2.718491 3.785192 3.665333 42 H 5.418768 6.151035 5.412202 6.114643 6.041172 43 H 4.457499 5.044655 4.676066 5.090824 5.453515 44 H 2.653067 1.086915 2.180420 2.667934 4.137289 45 H 3.279073 1.087603 2.157068 2.840148 4.205570 46 H 6.161886 4.167622 2.765955 2.155793 1.088097 47 H 6.755828 4.689157 3.499580 2.165697 1.088619 48 H 5.811347 4.236013 2.803074 2.164681 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.425409 0.000000 18 C 2.222775 1.367128 0.000000 19 C 7.717340 6.598694 5.686109 0.000000 20 C 3.586005 2.530527 1.466151 4.220048 0.000000 21 C 4.711684 3.019422 2.496238 3.709493 1.398137 22 C 5.962644 4.395017 3.763842 2.447143 2.416661 23 C 6.306149 5.195539 4.258304 1.427813 2.792237 24 C 5.521382 4.933848 3.752536 2.448201 2.416609 25 C 4.140992 3.756441 2.478202 3.711443 1.397559 26 C 3.835267 6.192560 5.728593 10.280589 6.745022 27 C 4.832323 7.195248 6.543432 10.566936 7.381753 28 C 6.074866 8.472254 7.887049 11.912201 8.757767 29 C 6.521071 8.908568 8.512576 12.927069 9.528911 30 C 5.824399 8.126212 7.909463 12.702171 9.051467 31 C 4.494982 6.773412 6.558169 11.442456 7.717280 32 H 7.039823 8.459066 7.685554 10.041017 7.979461 33 H 5.485211 7.208790 7.030519 11.452460 8.019826 34 H 2.503648 4.249304 3.238410 7.107527 3.831383 35 H 2.116673 4.255869 4.324773 9.777413 5.690271 36 H 3.480403 1.076056 2.205488 6.594703 2.930949 37 H 4.819562 2.726483 2.720140 4.572628 2.154179 38 H 6.850003 5.056389 4.635803 2.664717 3.396908 39 H 6.159556 5.870829 4.619178 2.667142 3.396641 40 H 3.755857 4.023303 2.673798 4.583905 2.142620 41 H 4.855593 7.116031 6.287208 9.838413 6.944578 42 H 7.578585 9.968321 9.584858 13.950857 10.597862 43 H 6.467111 8.670236 8.595821 13.570303 9.808510 44 H 3.050658 4.666873 4.602598 9.546727 5.747201 45 H 2.621851 3.920360 3.444854 7.860522 4.307030 46 H 2.745751 4.790406 4.148552 8.479571 5.022514 47 H 2.700172 4.528966 4.396954 9.376840 5.560221 48 H 3.427233 5.715107 5.378403 10.156596 6.479552 21 22 23 24 25 21 C 0.000000 22 C 1.381194 0.000000 23 C 2.404696 1.398172 0.000000 24 C 2.780672 2.419160 1.396986 0.000000 25 C 2.407823 2.781465 2.405197 1.382456 0.000000 26 C 8.010458 9.054324 9.017914 7.917465 6.705554 27 C 8.711350 9.629395 9.397463 8.181042 7.086231 28 C 10.088232 11.011399 10.762526 9.527822 8.452528 29 C 10.816245 11.836516 11.716783 10.542333 9.389612 30 C 10.267564 11.381451 11.422410 10.346379 9.112510 31 C 8.909763 10.042619 10.138064 9.111303 7.850415 32 H 8.859798 9.423007 9.178441 8.326412 7.691771 33 H 8.965867 10.018754 10.224572 9.407323 8.281584 34 H 5.161872 6.039031 5.864702 4.735512 3.559299 35 H 6.795798 8.059341 8.379485 7.516661 6.144853 36 H 2.916144 4.237656 5.263261 5.278210 4.283548 37 H 1.081002 2.127647 3.379901 3.861484 3.391662 38 H 2.141451 1.080256 2.149756 3.396616 3.861687 39 H 3.860971 3.396955 2.148863 1.080315 2.142152 40 H 3.384470 3.861223 3.385782 2.138434 1.079798 41 H 8.297468 9.103395 8.738236 7.465167 6.468005 42 H 11.891443 12.903206 12.758010 11.564094 10.430507 43 H 10.972651 12.136865 12.263514 11.238021 9.974252 44 H 6.688019 7.863569 8.214863 7.471927 6.225727 45 H 5.276167 6.330563 6.569921 5.821083 4.656959 46 H 6.378095 7.351722 7.219073 6.058837 4.838078 47 H 6.761574 7.902695 8.040244 7.066848 5.765440 48 H 7.788488 8.875651 8.857932 7.737312 6.466801 26 27 28 29 30 26 C 0.000000 27 C 1.390843 0.000000 28 C 2.398655 1.382612 0.000000 29 C 2.816027 2.424465 1.382412 0.000000 30 C 2.437074 2.783414 2.377692 1.387731 0.000000 31 C 1.389658 2.373258 2.711950 2.385199 1.380110 32 H 5.183496 5.182828 5.782362 6.348299 6.342707 33 H 3.340236 4.224856 4.646633 4.370497 3.508221 34 H 3.183016 3.590407 4.972396 5.854282 5.615973 35 H 2.705438 3.936474 4.874057 4.942965 4.030483 36 H 7.235966 8.264004 9.534046 9.935014 9.104293 37 H 8.304190 9.142902 10.501417 11.113271 10.441465 38 H 10.027488 10.649634 12.032235 12.824581 12.320958 39 H 8.147546 8.229569 9.529048 10.638385 10.582120 40 H 5.892454 6.152764 7.500118 8.492500 8.311964 41 H 2.140567 1.078112 2.142557 3.396468 3.861432 42 H 3.895370 3.394929 2.139103 1.079619 2.158967 43 H 3.399962 3.862728 3.372343 2.159775 1.079916 44 H 2.887011 4.182730 5.160534 5.220507 4.249728 45 H 3.444928 4.433608 5.670267 6.125477 5.453000 46 H 3.359187 3.616834 4.722797 5.487919 5.324356 47 H 3.998257 4.617603 5.529445 5.916082 5.449250 48 H 2.664536 3.043432 3.800998 4.218031 3.951748 31 32 33 34 35 31 C 0.000000 32 H 5.784930 0.000000 33 H 2.897887 4.150035 0.000000 34 H 4.418031 5.319475 5.200113 0.000000 35 H 2.795799 7.020208 4.412448 3.510863 0.000000 36 H 7.755272 9.303805 8.052704 5.284455 5.196720 37 H 9.066073 9.275655 9.017908 5.699300 6.814721 38 H 10.967974 10.217510 10.811866 7.063294 8.930252 39 H 9.418697 8.366601 9.793614 5.001672 8.048075 40 H 7.106845 7.202886 7.770141 2.753687 5.593356 41 H 3.357589 5.080160 4.917394 3.149792 4.415068 42 H 3.376613 7.039597 5.143382 6.903032 5.941014 43 H 2.128565 7.028486 3.755590 6.533559 4.520535 44 H 2.960267 5.149506 2.562771 3.526833 2.457738 45 H 4.132077 4.662042 3.720874 2.376760 3.251339 46 H 4.351163 7.430382 6.361097 2.581164 3.053565 47 H 4.501219 8.586115 6.690166 3.872758 2.513860 48 H 3.199962 7.619245 5.749622 3.675963 2.478451 36 37 38 39 40 36 H 0.000000 37 H 2.283534 0.000000 38 H 4.694989 2.453449 0.000000 39 H 6.291106 4.941749 4.287088 0.000000 40 H 4.752819 4.282704 4.941461 2.469767 0.000000 41 H 8.189367 8.841172 10.147761 7.409356 5.483221 42 H 10.990033 12.191774 13.895913 11.621797 9.513978 43 H 9.595158 11.060926 13.042076 11.528015 9.219993 44 H 5.530433 6.675765 8.660038 8.024379 5.823739 45 H 4.820590 5.442202 7.169092 6.360999 4.323223 46 H 5.807043 6.822089 8.376485 6.278648 3.953173 47 H 5.430808 6.959991 8.834554 7.472882 5.096798 48 H 6.718920 8.081143 9.867300 7.989626 5.618379 41 42 43 44 45 41 H 0.000000 42 H 4.275929 0.000000 43 H 4.940800 2.519933 0.000000 44 H 4.640669 6.229934 4.702389 0.000000 45 H 4.474394 7.182397 6.118840 1.768791 0.000000 46 H 3.382028 6.440496 6.187214 4.648654 4.319714 47 H 4.731608 6.820511 6.074856 4.775411 4.899776 48 H 3.324447 5.108102 4.707138 4.427836 4.770882 46 47 48 46 H 0.000000 47 H 1.770494 0.000000 48 H 1.767593 1.767883 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393422 0.0703519 0.0656439 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.7055266674 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.6657041203 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65150.chk" B after Tr= 0.000016 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= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2817 1540. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 199 130. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54787844 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 -0.000000271 0.000000509 -0.000000568 2 9 0.000000985 0.000001049 0.000000247 3 9 0.000001003 0.000000765 0.000000460 4 8 0.000000108 -0.000000008 0.000000095 5 7 0.000000715 -0.000000072 0.000000767 6 7 0.000000673 -0.000000511 0.000000891 7 7 0.000001302 -0.000000207 0.000001328 8 7 -0.000000416 -0.000000032 -0.000000410 9 7 -0.000002095 -0.000002279 -0.000000521 10 6 0.000000958 -0.000000476 0.000001153 11 6 0.000001148 0.000000090 0.000000958 12 6 0.000000517 0.000000126 0.000000328 13 6 0.000000322 0.000000333 0.000000104 14 6 0.000000116 0.000000668 -0.000000302 15 6 -0.000000099 0.000000845 -0.000000548 16 6 -0.000000259 0.000000357 -0.000000446 17 6 -0.000000724 0.000000044 -0.000000634 18 6 -0.000000730 -0.000000241 -0.000000484 19 6 -0.000001828 -0.000001971 -0.000000487 20 6 -0.000001028 -0.000000668 -0.000000499 21 6 -0.000001274 -0.000000903 -0.000000600 22 6 -0.000001591 -0.000001306 -0.000000558 23 6 -0.000001577 -0.000001514 -0.000000513 24 6 -0.000001345 -0.000001251 -0.000000539 25 6 -0.000001087 -0.000000833 -0.000000489 26 6 0.000000676 0.000000646 0.000000218 27 6 0.000000694 0.000000556 0.000000289 28 6 0.000001011 0.000000843 0.000000371 29 6 0.000001300 0.000001185 0.000000474 30 6 0.000001289 0.000001252 0.000000427 31 6 0.000000968 0.000000998 0.000000278 32 1 0.000000978 -0.000000834 0.000001408 33 1 0.000001287 0.000000433 0.000000926 34 1 -0.000000136 -0.000000131 -0.000000047 35 1 0.000000320 0.000000888 -0.000000264 36 1 -0.000000833 -0.000000043 -0.000000766 37 1 -0.000001184 -0.000000789 -0.000000613 38 1 -0.000001694 -0.000001528 -0.000000595 39 1 -0.000001380 -0.000001408 -0.000000424 40 1 -0.000000904 -0.000000657 -0.000000427 41 1 0.000000463 0.000000296 0.000000248 42 1 0.000001545 0.000001385 0.000000557 43 1 0.000001523 0.000001518 0.000000463 44 1 0.000000589 0.000000370 0.000000326 45 1 0.000000219 -0.000000144 0.000000316 46 1 -0.000000232 0.000000558 -0.000000574 47 1 -0.000000207 0.000001045 -0.000000837 48 1 0.000000186 0.000001049 -0.000000489 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002279 RMS 0.000000859 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000082 RMS 0.000000017 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 79 DE= -1.41D-11 DEPred=-3.95D-11 R= 3.57D-01 Trust test= 3.57D-01 RLast= 1.28D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 -1 0 0 Eigenvalues --- 0.00151 0.00176 0.00300 0.00364 0.00696 Eigenvalues --- 0.00866 0.01132 0.01360 0.01698 0.01770 Eigenvalues --- 0.01836 0.01870 0.01939 0.02112 0.02125 Eigenvalues --- 0.02183 0.02193 0.02221 0.02230 0.02237 Eigenvalues --- 0.02247 0.02257 0.02267 0.02281 0.02289 Eigenvalues --- 0.02303 0.02311 0.02318 0.02335 0.02398 Eigenvalues --- 0.02502 0.02592 0.02657 0.03776 0.04559 Eigenvalues --- 0.04917 0.05012 0.05390 0.05456 0.05601 Eigenvalues --- 0.05707 0.05998 0.06451 0.06741 0.07348 Eigenvalues --- 0.07649 0.08149 0.08343 0.09532 0.12790 Eigenvalues --- 0.15517 0.15616 0.15889 0.15930 0.15997 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16015 Eigenvalues --- 0.16033 0.16151 0.16228 0.16696 0.17142 Eigenvalues --- 0.19031 0.19617 0.20951 0.22060 0.22235 Eigenvalues --- 0.22703 0.23016 0.23131 0.23766 0.24071 Eigenvalues --- 0.24469 0.24639 0.24895 0.25005 0.25010 Eigenvalues --- 0.25508 0.25806 0.26034 0.26242 0.27337 Eigenvalues --- 0.29676 0.29820 0.30644 0.30968 0.32499 Eigenvalues --- 0.33750 0.34622 0.34761 0.34988 0.35050 Eigenvalues --- 0.35134 0.35291 0.35502 0.35874 0.35953 Eigenvalues --- 0.35992 0.36024 0.36035 0.36056 0.36190 Eigenvalues --- 0.36492 0.36535 0.36697 0.37335 0.38244 Eigenvalues --- 0.39252 0.41387 0.41596 0.42902 0.43018 Eigenvalues --- 0.43463 0.44214 0.46131 0.46460 0.47164 Eigenvalues --- 0.47261 0.47526 0.47980 0.48308 0.48565 Eigenvalues --- 0.48845 0.50137 0.50856 0.52607 0.52861 Eigenvalues --- 0.53074 0.53851 0.54794 0.56161 0.60768 Eigenvalues --- 0.64748 0.68689 1.29111 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 79 78 77 76 75 74 73 72 71 70 RFO step: Lambda=-4.60430811D-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)= 0.00000921 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27545 0.00000 -0.00000 0.00000 0.00000 3.27545 R2 3.23734 -0.00000 -0.00000 -0.00000 -0.00000 3.23734 R3 2.56532 -0.00000 0.00000 -0.00000 0.00000 2.56532 R4 2.53478 -0.00000 -0.00000 0.00000 -0.00000 2.53478 R5 2.65006 0.00000 -0.00000 0.00000 0.00000 2.65006 R6 1.83392 -0.00000 0.00000 -0.00000 -0.00000 1.83392 R7 2.54774 0.00000 -0.00000 0.00000 -0.00000 2.54774 R8 2.54093 0.00000 0.00000 -0.00000 0.00000 2.54093 R9 2.72097 -0.00000 -0.00000 0.00000 0.00000 2.72097 R10 2.49165 0.00000 -0.00000 0.00000 0.00000 2.49165 R11 2.56303 -0.00000 0.00000 -0.00000 -0.00000 2.56303 R12 2.48691 -0.00000 -0.00000 0.00000 -0.00000 2.48691 R13 2.45779 0.00000 -0.00000 -0.00000 -0.00000 2.45779 R14 2.60049 0.00000 0.00000 0.00000 0.00000 2.60049 R15 2.18994 0.00000 0.00000 -0.00000 0.00000 2.18994 R16 2.03545 -0.00000 -0.00000 -0.00000 -0.00000 2.03545 R17 2.03596 0.00000 -0.00000 0.00000 0.00000 2.03596 R18 2.92436 -0.00000 0.00000 -0.00000 0.00000 2.92436 R19 2.05397 0.00000 -0.00000 0.00000 0.00000 2.05397 R20 2.05527 0.00000 -0.00000 0.00000 0.00000 2.05527 R21 2.95011 -0.00000 -0.00000 0.00000 -0.00000 2.95011 R22 2.86655 0.00000 0.00000 -0.00000 0.00000 2.86655 R23 2.88940 -0.00000 0.00000 -0.00000 0.00000 2.88940 R24 2.83308 0.00000 0.00000 0.00000 0.00000 2.83308 R25 2.06002 -0.00000 -0.00000 0.00000 -0.00000 2.06002 R26 2.05621 0.00000 0.00000 0.00000 0.00000 2.05621 R27 2.05719 -0.00000 0.00000 -0.00000 -0.00000 2.05719 R28 2.05700 -0.00000 -0.00000 0.00000 -0.00000 2.05700 R29 2.58350 0.00000 0.00000 0.00000 0.00000 2.58350 R30 2.03345 -0.00000 -0.00000 -0.00000 -0.00000 2.03345 R31 2.77062 0.00000 0.00000 0.00000 0.00000 2.77062 R32 2.69818 0.00000 -0.00000 0.00000 0.00000 2.69818 R33 2.64210 0.00000 0.00000 -0.00000 0.00000 2.64210 R34 2.64100 0.00000 0.00000 0.00000 0.00000 2.64100 R35 2.61008 0.00000 -0.00000 0.00000 -0.00000 2.61008 R36 2.04280 -0.00000 -0.00000 -0.00000 -0.00000 2.04280 R37 2.64216 0.00000 0.00000 0.00000 0.00000 2.64216 R38 2.04139 0.00000 -0.00000 0.00000 0.00000 2.04139 R39 2.63992 0.00000 -0.00000 0.00000 0.00000 2.63992 R40 2.61246 0.00000 0.00000 0.00000 0.00000 2.61246 R41 2.04150 0.00000 -0.00000 0.00000 0.00000 2.04150 R42 2.04052 0.00000 -0.00000 0.00000 -0.00000 2.04052 R43 2.62831 0.00000 0.00000 -0.00000 0.00000 2.62831 R44 2.62607 0.00000 -0.00000 0.00000 -0.00000 2.62607 R45 2.61276 0.00000 -0.00000 0.00000 -0.00000 2.61276 R46 2.03734 0.00000 0.00000 -0.00000 0.00000 2.03734 R47 2.61238 -0.00000 0.00000 -0.00000 0.00000 2.61238 R48 2.62243 0.00000 -0.00000 0.00000 -0.00000 2.62243 R49 2.04018 0.00000 0.00000 -0.00000 0.00000 2.04018 R50 2.60803 -0.00000 0.00000 -0.00000 0.00000 2.60803 R51 2.04075 -0.00000 -0.00000 0.00000 -0.00000 2.04075 A1 1.56128 0.00000 -0.00000 0.00000 0.00000 1.56128 A2 1.86094 -0.00000 -0.00000 -0.00000 -0.00000 1.86094 A3 1.91584 -0.00000 0.00000 -0.00000 -0.00000 1.91584 A4 2.12337 0.00000 0.00000 0.00000 0.00000 2.12337 A5 2.24138 0.00000 -0.00000 -0.00000 -0.00000 2.24138 A6 1.78269 -0.00000 0.00000 -0.00000 0.00000 1.78269 A7 1.78443 0.00000 -0.00000 0.00000 -0.00000 1.78443 A8 1.95915 -0.00000 0.00000 0.00000 0.00000 1.95915 A9 2.01394 0.00000 -0.00000 0.00000 0.00000 2.01394 A10 2.12032 -0.00000 0.00000 -0.00000 -0.00000 2.12032 A11 2.14890 0.00000 -0.00000 0.00000 0.00000 2.14890 A12 1.92785 -0.00000 -0.00000 0.00000 0.00000 1.92785 A13 2.13772 0.00000 -0.00000 0.00000 -0.00000 2.13772 A14 2.21756 -0.00000 0.00000 -0.00000 0.00000 2.21756 A15 1.97336 -0.00000 -0.00000 0.00000 -0.00000 1.97336 A16 1.88252 0.00000 0.00000 -0.00000 -0.00000 1.88252 A17 1.88178 0.00000 0.00000 0.00000 0.00000 1.88178 A18 1.92858 0.00000 0.00000 -0.00000 -0.00000 1.92858 A19 1.89594 0.00000 0.00000 -0.00000 0.00000 1.89594 A20 1.90001 -0.00000 -0.00000 0.00000 -0.00000 1.90001 A21 1.91750 -0.00000 0.00000 -0.00000 0.00000 1.91750 A22 1.92777 -0.00000 0.00000 -0.00000 -0.00000 1.92777 A23 1.86460 0.00000 -0.00000 0.00000 0.00000 1.86460 A24 1.90197 0.00000 0.00000 0.00000 0.00000 1.90197 A25 1.93874 -0.00000 -0.00000 -0.00000 -0.00000 1.93874 A26 1.91326 -0.00000 0.00000 0.00000 0.00000 1.91326 A27 1.93988 -0.00000 -0.00000 0.00000 -0.00000 1.93988 A28 1.91813 0.00000 0.00000 0.00000 0.00000 1.91813 A29 1.87935 0.00000 -0.00000 0.00000 0.00000 1.87935 A30 1.91655 -0.00000 -0.00000 -0.00000 -0.00000 1.91655 A31 1.91307 0.00000 -0.00000 0.00000 -0.00000 1.91307 A32 1.89601 -0.00000 -0.00000 0.00000 -0.00000 1.89601 A33 1.91589 0.00000 -0.00000 0.00000 -0.00000 1.91589 A34 1.92905 -0.00000 0.00000 0.00000 0.00000 1.92905 A35 1.92775 0.00000 -0.00000 0.00000 -0.00000 1.92775 A36 1.89987 0.00000 0.00000 -0.00000 0.00000 1.89987 A37 1.89543 -0.00000 0.00000 -0.00000 0.00000 1.89543 A38 1.89522 0.00000 -0.00000 0.00000 -0.00000 1.89522 A39 1.98525 -0.00000 -0.00000 -0.00000 -0.00000 1.98525 A40 2.14614 0.00000 -0.00000 0.00000 -0.00000 2.14614 A41 2.15178 -0.00000 0.00000 -0.00000 0.00000 2.15178 A42 1.92914 -0.00000 0.00000 -0.00000 0.00000 1.92914 A43 2.10859 0.00000 -0.00000 0.00000 -0.00000 2.10859 A44 2.24521 -0.00000 0.00000 -0.00000 0.00000 2.24521 A45 1.98990 0.00000 -0.00000 -0.00000 -0.00000 1.98990 A46 2.08527 -0.00000 0.00000 -0.00000 0.00000 2.08527 A47 2.20796 0.00000 0.00000 0.00000 0.00000 2.20796 A48 2.11620 -0.00000 0.00000 -0.00000 0.00000 2.11620 A49 2.09149 -0.00000 0.00000 -0.00000 0.00000 2.09149 A50 2.07549 0.00000 -0.00000 0.00000 -0.00000 2.07549 A51 2.10841 0.00000 0.00000 0.00000 0.00000 2.10841 A52 2.09659 -0.00000 0.00000 0.00000 0.00000 2.09659 A53 2.07806 -0.00000 -0.00000 -0.00000 -0.00000 2.07805 A54 2.09106 -0.00000 0.00000 0.00000 0.00000 2.09106 A55 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3.13996 -0.00000 0.00000 -0.00000 -0.00000 3.13996 D117 -0.00564 -0.00000 -0.00000 0.00000 0.00000 -0.00564 D118 3.13151 0.00000 -0.00000 -0.00000 -0.00000 3.13151 D119 -3.14016 -0.00000 -0.00000 0.00000 0.00000 -3.14016 D120 -0.00302 -0.00000 0.00000 -0.00000 -0.00000 -0.00302 D121 3.11986 0.00000 0.00000 -0.00000 -0.00000 3.11986 D122 0.00151 0.00000 0.00000 -0.00000 0.00000 0.00151 D123 -0.01739 0.00000 0.00000 0.00000 0.00000 -0.01739 D124 -3.13574 0.00000 -0.00000 0.00000 0.00000 -3.13574 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 0.000009 0.000004 NO Predicted change in Energy=-2.299034D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901158 8.086272 6.690731 2 9 0 -1.728364 11.014390 3.034134 3 9 0 2.309222 9.219932 -0.088462 4 8 0 1.183020 8.321553 4.465787 5 7 0 1.082114 11.276527 4.991510 6 7 0 2.353312 11.065652 5.388065 7 7 0 2.189130 12.999826 4.228907 8 7 0 -0.473193 7.322544 6.508632 9 7 0 3.562768 4.013018 12.045131 10 6 0 2.973063 12.125772 4.907893 11 6 0 1.006482 12.426891 4.299481 12 6 0 0.044194 10.308587 5.234527 13 6 0 0.064048 9.132850 4.228537 14 6 0 -1.251573 8.307423 4.386446 15 6 0 -1.243549 7.077587 3.477986 16 6 0 -1.419512 7.883123 5.814512 17 6 0 -2.169797 7.365885 8.062210 18 6 0 -0.873573 7.026027 7.791395 19 6 0 2.812869 4.525992 11.325770 20 6 0 0.072003 6.389153 8.713281 21 6 0 -0.186750 6.321718 10.085610 22 6 0 0.705706 5.710458 10.944435 23 6 0 1.886744 5.156836 10.440909 24 6 0 2.159081 5.225055 9.072425 25 6 0 1.257298 5.835975 8.221102 26 6 0 0.181198 9.636754 2.802572 27 6 0 1.215623 9.197566 1.983108 28 6 0 1.303575 9.659253 0.682829 29 6 0 0.394436 10.553036 0.148337 30 6 0 -0.638784 11.002667 0.958327 31 6 0 -0.723225 10.538860 2.255422 32 1 0 4.028638 12.277094 5.059653 33 1 0 0.081398 12.794391 3.887268 34 1 0 1.035045 7.887695 5.321169 35 1 0 -2.084297 8.956783 4.115800 36 1 0 -2.728256 7.215758 8.969669 37 1 0 -1.085760 6.764779 10.490633 38 1 0 0.501017 5.664367 12.004119 39 1 0 3.072640 4.797751 8.685256 40 1 0 1.460758 5.884259 7.161746 41 1 0 1.945479 8.504557 2.369597 42 1 0 0.500676 10.889585 -0.871969 43 1 0 -1.373825 11.707997 0.599938 44 1 0 -0.910510 10.826677 5.195706 45 1 0 0.187963 9.910931 6.236566 46 1 0 -0.383996 6.452764 3.711912 47 1 0 -2.151530 6.493605 3.618079 48 1 0 -1.181204 7.376837 2.433268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829082 0.000000 3 F 8.625004 5.410432 0.000000 4 O 4.656849 4.216297 4.776672 0.000000 5 N 5.378805 3.434942 5.616181 3.003071 0.000000 6 N 6.179247 4.712080 5.779358 3.122541 1.348209 7 N 7.490970 4.551506 5.739485 4.791097 2.185591 8 N 2.551755 5.222770 7.406994 2.813232 4.511610 9 N 9.329701 12.578289 13.263009 9.037319 10.424287 10 C 7.348642 5.181656 5.817916 4.227504 2.074583 11 C 6.310998 3.328009 5.588896 4.112495 1.344604 12 C 3.966650 2.912362 5.886402 2.415820 1.439876 13 C 3.993767 2.859989 4.866710 1.402351 2.492777 14 C 2.842494 3.063291 5.791090 2.435926 3.824628 15 C 3.753245 3.991299 5.470957 2.900248 5.032948 16 C 1.733293 4.198896 7.108840 2.963857 4.295422 17 C 1.713126 6.228002 9.483277 5.008886 5.941149 18 C 2.539031 6.266517 8.776989 4.119178 5.452597 19 C 8.173694 11.466182 12.351980 8.007625 9.417435 20 C 3.976255 7.542338 9.512578 4.796847 6.225619 21 C 4.691147 8.609360 10.869281 6.120296 7.218726 22 C 6.062009 9.830018 11.688134 7.001323 8.158439 23 C 6.750513 10.111393 11.294020 6.797996 8.233711 24 C 6.282121 9.224402 9.995170 5.635788 7.377942 25 C 4.969772 7.914216 9.033635 4.503999 6.329341 26 C 5.198336 2.365994 3.613904 2.345141 2.879575 27 C 6.351738 3.615600 2.342618 2.632899 3.659288 28 C 7.499929 4.069114 1.341349 4.014318 4.607533 29 C 7.729734 3.612056 2.345132 4.923592 4.944964 30 C 6.817930 2.344418 3.600646 4.775942 4.393525 31 C 5.516389 1.357507 4.053282 3.665506 3.359998 32 H 8.261082 6.232192 6.229423 4.908821 3.112520 33 H 6.238704 2.677962 5.791924 4.642686 2.127133 34 H 4.172388 4.758486 5.715111 0.970468 3.405154 35 H 2.838190 2.351689 6.086713 3.346844 4.021722 36 H 2.445659 7.117582 10.556639 6.066780 6.843575 37 H 4.413758 8.606481 11.378529 6.623419 7.436121 38 H 6.758144 10.679585 12.733505 8.021983 9.000594 39 H 7.104841 9.676333 9.854776 5.813068 7.718840 40 H 4.908872 7.316142 8.025716 3.644960 5.824934 41 H 6.506693 4.498666 2.585754 2.238046 3.911988 42 H 8.753598 4.499093 2.583111 5.962552 5.904929 43 H 7.248959 2.555797 4.497688 5.740231 5.050121 44 H 3.702378 2.318731 6.393022 3.345339 2.052953 45 H 3.616395 3.891722 6.706951 2.579131 2.052930 46 H 4.228217 4.803659 5.417885 2.552693 5.201494 47 H 3.541147 4.577943 6.408558 3.896053 5.934569 48 H 4.646239 3.727226 4.683929 3.257788 5.184091 6 7 8 9 10 6 N 0.000000 7 N 2.260892 0.000000 8 N 4.822412 6.672080 0.000000 9 N 9.773380 11.989285 7.608861 0.000000 10 C 1.318526 1.356297 6.124545 10.821492 0.000000 11 C 2.202711 1.316014 5.755358 11.718487 2.080451 12 C 2.434902 3.585358 3.287474 9.919621 3.462243 13 C 3.212625 4.412424 2.960518 9.977618 4.228649 14 C 4.648254 5.820817 2.465671 10.013753 5.718325 15 C 5.700042 6.886225 3.136601 10.290201 6.731168 16 C 4.954245 6.458877 1.300604 8.866873 6.173875 17 C 6.426340 8.089237 2.300858 7.743880 7.684741 18 C 5.701522 7.599852 1.376120 6.844971 7.008466 19 C 8.845037 11.070699 6.467126 1.158867 9.948440 20 C 6.175037 8.263949 2.455389 5.378911 7.470337 21 C 7.143092 9.194722 3.725383 4.819617 8.395250 22 C 7.890878 10.021664 4.864666 3.500806 9.095988 23 C 7.788647 10.009641 5.071725 2.586678 8.964398 24 C 6.908314 9.160111 4.231000 3.503763 8.100975 25 C 6.047881 8.253890 2.852550 4.823024 7.313190 26 C 3.666688 4.168510 4.417994 11.335180 4.292096 27 C 4.046951 4.522003 5.181523 11.559971 4.496371 28 C 5.021868 4.951597 6.523580 12.887429 5.169339 29 C 5.617359 5.085152 7.186251 13.940727 5.637037 30 C 5.345951 4.762609 6.661578 13.763192 5.468626 31 C 4.422221 4.293345 5.338258 12.521771 4.818344 32 H 2.093362 2.143891 6.849350 10.830923 1.077111 33 H 3.225294 2.145101 6.092637 12.481313 3.138543 34 H 3.441179 5.353395 2.001061 8.161750 4.678462 35 H 5.075270 5.883976 3.315424 10.918079 6.020531 36 H 7.312449 8.950473 3.339673 7.700195 8.550515 37 H 7.507391 9.423902 4.067268 5.621163 8.739638 38 H 8.739396 10.821858 5.822286 3.478930 9.910459 39 H 7.118672 9.376229 4.866745 3.484938 8.244894 40 H 5.548823 7.730677 2.497076 5.636261 6.806130 41 H 3.979534 4.870714 4.937483 10.789138 4.540052 42 H 6.530796 5.772602 8.255027 14.950420 6.406845 43 H 6.101666 5.247180 7.413232 14.648382 6.134203 44 H 3.278208 3.907051 3.767489 10.646633 4.105195 45 H 2.596550 4.192450 2.685311 8.939470 3.798378 46 H 5.619705 7.053530 2.930207 9.537916 6.699495 47 H 6.658083 7.845085 3.443726 10.479585 7.723107 48 H 5.901778 6.797167 4.136764 11.234254 6.777469 11 12 13 14 15 11 C 0.000000 12 C 2.507493 0.000000 13 C 3.426940 1.547503 0.000000 14 C 4.698552 2.530397 1.561129 0.000000 15 C 5.861104 3.896547 2.548969 1.529006 0.000000 16 C 5.369039 2.891659 2.505610 1.499202 2.477742 17 C 7.061208 4.642956 4.775906 3.903956 4.685740 18 C 6.700552 4.260876 4.244030 3.657668 4.329554 19 C 10.726414 8.843484 8.896621 8.886682 9.195264 20 C 7.537185 5.240655 5.257458 4.914582 5.441777 21 C 8.495660 6.283428 6.501590 6.128405 6.734156 22 C 9.452848 7.360940 7.564904 7.319999 7.836868 23 C 9.557494 7.552612 7.597662 7.512107 7.872123 24 C 8.716416 6.711520 6.566831 6.564446 6.804962 25 C 7.673473 5.513212 5.313549 5.206446 5.503907 26 C 3.272108 2.526763 1.516911 2.515673 3.005898 27 C 3.979681 3.630198 2.524335 3.557449 3.574423 28 C 4.563798 4.767141 3.792832 4.698191 4.578836 29 C 4.595425 5.104092 4.332911 5.070867 5.084122 30 C 3.987308 4.385669 3.832032 4.403618 4.703263 31 C 3.276389 3.084967 2.547518 3.130451 3.707534 32 H 3.119893 4.447628 5.127865 6.640190 7.571823 33 H 1.077384 2.827669 3.677451 4.707321 5.882588 34 H 4.652844 2.617252 1.920180 2.505693 3.040656 35 H 4.650624 2.758514 2.158494 1.090114 2.155236 36 H 7.931887 5.585997 5.826709 4.937435 5.690521 37 H 8.646811 6.439101 6.792912 6.298281 7.021393 38 H 10.263950 8.222217 8.525315 8.251440 8.816783 39 H 9.039237 7.172749 6.907029 7.035366 7.137423 40 H 7.155764 5.029464 4.594329 4.575014 4.723071 41 H 4.471115 3.882941 2.718491 3.785192 3.665333 42 H 5.418768 6.151035 5.412202 6.114643 6.041172 43 H 4.457498 5.044655 4.676066 5.090824 5.453515 44 H 2.653066 1.086915 2.180420 2.667933 4.137288 45 H 3.279073 1.087603 2.157068 2.840149 4.205571 46 H 6.161887 4.167622 2.765955 2.155793 1.088097 47 H 6.755829 4.689157 3.499580 2.165697 1.088619 48 H 5.811347 4.236013 2.803074 2.164681 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.425409 0.000000 18 C 2.222775 1.367128 0.000000 19 C 7.717340 6.598695 5.686109 0.000000 20 C 3.586005 2.530527 1.466151 4.220048 0.000000 21 C 4.711685 3.019422 2.496238 3.709493 1.398137 22 C 5.962645 4.395017 3.763842 2.447144 2.416661 23 C 6.306150 5.195539 4.258304 1.427813 2.792237 24 C 5.521381 4.933849 3.752537 2.448202 2.416610 25 C 4.140991 3.756442 2.478203 3.711444 1.397559 26 C 3.835267 6.192561 5.728594 10.280587 6.745022 27 C 4.832324 7.195249 6.543433 10.566936 7.381754 28 C 6.074867 8.472255 7.887050 11.912200 8.757767 29 C 6.521072 8.908569 8.512577 12.927068 9.528912 30 C 5.824399 8.126214 7.909463 12.702169 9.051467 31 C 4.494983 6.773413 6.558170 11.442453 7.717279 32 H 7.039825 8.459074 7.685558 10.041011 7.979462 33 H 5.485212 7.208793 7.030519 11.452452 8.019823 34 H 2.503649 4.249306 3.238411 7.107526 3.831384 35 H 2.116673 4.255869 4.324773 9.777413 5.690271 36 H 3.480403 1.076056 2.205488 6.594704 2.930949 37 H 4.819564 2.726482 2.720140 4.572628 2.154180 38 H 6.850004 5.056388 4.635803 2.664717 3.396908 39 H 6.159556 5.870830 4.619178 2.667142 3.396641 40 H 3.755856 4.023305 2.673798 4.583905 2.142620 41 H 4.855593 7.116032 6.287209 9.838413 6.944579 42 H 7.578586 9.968322 9.584858 13.950856 10.597862 43 H 6.467111 8.670237 8.595821 13.570301 9.808510 44 H 3.050658 4.666876 4.602598 9.546720 5.747199 45 H 2.621852 3.920366 3.444855 7.860515 4.307028 46 H 2.745751 4.790404 4.148554 8.479577 5.022517 47 H 2.700172 4.528963 4.396954 9.376846 5.560224 48 H 3.427233 5.715105 5.378404 10.156600 6.479554 21 22 23 24 25 21 C 0.000000 22 C 1.381194 0.000000 23 C 2.404696 1.398172 0.000000 24 C 2.780672 2.419160 1.396986 0.000000 25 C 2.407823 2.781465 2.405197 1.382456 0.000000 26 C 8.010462 9.054327 9.017912 7.917459 6.705548 27 C 8.711355 9.629399 9.397463 8.181037 7.086226 28 C 10.088236 11.011402 10.762526 9.527818 8.452524 29 C 10.816249 11.836519 11.716783 10.542329 9.389608 30 C 10.267567 11.381454 11.422408 10.346373 9.112505 31 C 8.909767 10.042622 10.138063 9.111297 7.850410 32 H 8.859812 9.423017 9.178437 8.326394 7.691756 33 H 8.965871 10.018756 10.224565 9.407309 8.281571 34 H 5.161876 6.039035 5.864701 4.735507 3.559292 35 H 6.795799 8.059342 8.379485 7.516660 6.144852 36 H 2.916142 4.237656 5.263263 5.278212 4.283550 37 H 1.081002 2.127647 3.379901 3.861484 3.391662 38 H 2.141451 1.080256 2.149756 3.396617 3.861687 39 H 3.860971 3.396955 2.148863 1.080315 2.142152 40 H 3.384470 3.861223 3.385782 2.138434 1.079797 41 H 8.297473 9.103399 8.738236 7.465163 6.468001 42 H 11.891447 12.903209 12.758010 11.564090 10.430503 43 H 10.972654 12.136867 12.263512 11.238016 9.974247 44 H 6.688023 7.863571 8.214858 7.471915 6.225715 45 H 5.276174 6.330566 6.569915 5.821069 4.656945 46 H 6.378096 7.351725 7.219079 6.058845 4.838086 47 H 6.761572 7.902696 8.040250 7.066857 5.765450 48 H 7.788489 8.875653 8.857936 7.737317 6.466806 26 27 28 29 30 26 C 0.000000 27 C 1.390843 0.000000 28 C 2.398655 1.382612 0.000000 29 C 2.816027 2.424465 1.382412 0.000000 30 C 2.437074 2.783414 2.377692 1.387731 0.000000 31 C 1.389658 2.373258 2.711950 2.385199 1.380110 32 H 5.183493 5.182825 5.782357 6.348293 6.342702 33 H 3.340239 4.224860 4.646637 4.370501 3.508224 34 H 3.183016 3.590407 4.972397 5.854282 5.615973 35 H 2.705438 3.936474 4.874057 4.942965 4.030483 36 H 7.235968 8.264005 9.534047 9.935015 9.104295 37 H 8.304198 9.142910 10.501425 11.113278 10.441473 38 H 10.027493 10.649640 12.032241 12.824586 12.320963 39 H 8.147537 8.229561 9.529041 10.638377 10.582112 40 H 5.892443 6.152755 7.500110 8.492492 8.311955 41 H 2.140567 1.078112 2.142557 3.396468 3.861432 42 H 3.895370 3.394929 2.139103 1.079619 2.158967 43 H 3.399962 3.862728 3.372343 2.159775 1.079916 44 H 2.887011 4.182730 5.160534 5.220507 4.249728 45 H 3.444928 4.433608 5.670267 6.125476 5.453000 46 H 3.359187 3.616833 4.722797 5.487918 5.324356 47 H 3.998257 4.617603 5.529446 5.916082 5.449250 48 H 2.664536 3.043432 3.800998 4.218031 3.951748 31 32 33 34 35 31 C 0.000000 32 H 5.784926 0.000000 33 H 2.897889 4.150035 0.000000 34 H 4.418030 5.319475 5.200114 0.000000 35 H 2.795799 7.020207 4.412448 3.510863 0.000000 36 H 7.755274 9.303815 8.052708 5.284457 5.196720 37 H 9.066080 9.275680 9.017921 5.699308 6.814723 38 H 10.967978 10.217528 10.811873 7.063299 8.930254 39 H 9.418688 8.366571 9.793593 5.001662 8.048073 40 H 7.106835 7.202857 7.770120 2.753672 5.593354 41 H 3.357589 5.080157 4.917398 3.149792 4.415068 42 H 3.376613 7.039591 5.143386 6.903033 5.941014 43 H 2.128565 7.028481 3.755591 6.533559 4.520535 44 H 2.960267 5.149506 2.562770 3.526832 2.457738 45 H 4.132077 4.662042 3.720873 2.376759 3.251340 46 H 4.351163 7.430381 6.361098 2.581165 3.053565 47 H 4.501219 8.586114 6.690167 3.872759 2.513860 48 H 3.199962 7.619244 5.749623 3.675964 2.478451 36 37 38 39 40 36 H 0.000000 37 H 2.283529 0.000000 38 H 4.694988 2.453449 0.000000 39 H 6.291109 4.941749 4.287088 0.000000 40 H 4.752822 4.282705 4.941461 2.469766 0.000000 41 H 8.189368 8.841180 10.147767 7.409349 5.483212 42 H 10.990034 12.191781 13.895919 11.621789 9.513970 43 H 9.595160 11.060933 13.042080 11.528006 9.219985 44 H 5.530437 6.675776 8.660043 8.024363 5.823721 45 H 4.820596 5.442218 7.169099 6.360980 4.323200 46 H 5.807041 6.822088 8.376486 6.278658 3.953185 47 H 5.430804 6.959985 8.834552 7.472895 5.096813 48 H 6.718918 8.081142 9.867301 7.989633 5.618386 41 42 43 44 45 41 H 0.000000 42 H 4.275929 0.000000 43 H 4.940800 2.519933 0.000000 44 H 4.640669 6.229934 4.702390 0.000000 45 H 4.474394 7.182396 6.118840 1.768791 0.000000 46 H 3.382028 6.440496 6.187214 4.648653 4.319715 47 H 4.731608 6.820511 6.074857 4.775411 4.899777 48 H 3.324448 5.108102 4.707138 4.427836 4.770883 46 47 48 46 H 0.000000 47 H 1.770494 0.000000 48 H 1.767593 1.767883 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393421 0.0703520 0.0656438 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.7055543419 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.6657317944 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65150.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= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 3442 3355. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2029 1000. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54787844 A.U. after 3 cycles NFock= 3 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 -0.000000275 0.000000518 -0.000000573 2 9 0.000000984 0.000001045 0.000000250 3 9 0.000001011 0.000000764 0.000000457 4 8 0.000000110 -0.000000019 0.000000084 5 7 0.000000695 -0.000000030 0.000000739 6 7 0.000000691 -0.000000499 0.000000924 7 7 0.000001272 -0.000000195 0.000001300 8 7 -0.000000431 -0.000000050 -0.000000420 9 7 -0.000002093 -0.000002305 -0.000000512 10 6 0.000000968 -0.000000517 0.000001178 11 6 0.000001121 0.000000070 0.000000952 12 6 0.000000494 0.000000118 0.000000346 13 6 0.000000299 0.000000374 0.000000109 14 6 0.000000139 0.000000646 -0.000000302 15 6 -0.000000070 0.000000834 -0.000000553 16 6 -0.000000249 0.000000366 -0.000000405 17 6 -0.000000693 0.000000062 -0.000000650 18 6 -0.000000743 -0.000000229 -0.000000503 19 6 -0.000001996 -0.000001838 -0.000000654 20 6 -0.000001018 -0.000000665 -0.000000516 21 6 -0.000001220 -0.000000912 -0.000000537 22 6 -0.000001437 -0.000001351 -0.000000600 23 6 -0.000001561 -0.000001528 -0.000000478 24 6 -0.000001391 -0.000001280 -0.000000405 25 6 -0.000001030 -0.000000897 -0.000000454 26 6 0.000000702 0.000000624 0.000000211 27 6 0.000000688 0.000000562 0.000000303 28 6 0.000000994 0.000000853 0.000000381 29 6 0.000001308 0.000001176 0.000000473 30 6 0.000001285 0.000001250 0.000000429 31 6 0.000000973 0.000000996 0.000000279 32 1 0.000000992 -0.000000828 0.000001416 33 1 0.000001309 0.000000427 0.000000929 34 1 -0.000000134 -0.000000133 -0.000000045 35 1 0.000000313 0.000000892 -0.000000263 36 1 -0.000000846 -0.000000046 -0.000000748 37 1 -0.000001190 -0.000000759 -0.000000612 38 1 -0.000001689 -0.000001497 -0.000000644 39 1 -0.000001438 -0.000001410 -0.000000426 40 1 -0.000000922 -0.000000675 -0.000000435 41 1 0.000000460 0.000000305 0.000000246 42 1 0.000001543 0.000001385 0.000000557 43 1 0.000001517 0.000001516 0.000000460 44 1 0.000000619 0.000000363 0.000000329 45 1 0.000000218 -0.000000136 0.000000289 46 1 -0.000000246 0.000000568 -0.000000578 47 1 -0.000000220 0.000001038 -0.000000833 48 1 0.000000187 0.000001049 -0.000000493 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002305 RMS 0.000000859 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 0.000000032 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 80 DE= -2.36D-11 DEPred=-2.30D-12 R= 1.03D+01 Trust test= 1.03D+01 RLast= 2.56D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 -1 0 0 Eigenvalues --- 0.00160 0.00215 0.00296 0.00359 0.00690 Eigenvalues --- 0.00861 0.01134 0.01363 0.01697 0.01764 Eigenvalues --- 0.01833 0.01868 0.01939 0.02112 0.02125 Eigenvalues --- 0.02183 0.02193 0.02221 0.02230 0.02237 Eigenvalues --- 0.02246 0.02257 0.02268 0.02281 0.02288 Eigenvalues --- 0.02304 0.02311 0.02318 0.02334 0.02398 Eigenvalues --- 0.02502 0.02592 0.02656 0.03769 0.04558 Eigenvalues --- 0.04863 0.05007 0.05384 0.05449 0.05601 Eigenvalues --- 0.05707 0.06004 0.06421 0.06731 0.07222 Eigenvalues --- 0.07589 0.08140 0.08290 0.09527 0.12787 Eigenvalues --- 0.15456 0.15584 0.15883 0.15924 0.15996 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16015 Eigenvalues --- 0.16033 0.16149 0.16218 0.16687 0.17126 Eigenvalues --- 0.19024 0.19621 0.20959 0.22060 0.22191 Eigenvalues --- 0.22726 0.23020 0.23066 0.23764 0.24063 Eigenvalues --- 0.24472 0.24638 0.24888 0.25005 0.25008 Eigenvalues --- 0.25514 0.25742 0.25981 0.26241 0.27340 Eigenvalues --- 0.29654 0.29789 0.30638 0.30952 0.32501 Eigenvalues --- 0.33750 0.34580 0.34765 0.34989 0.35050 Eigenvalues --- 0.35134 0.35294 0.35500 0.35874 0.35952 Eigenvalues --- 0.35991 0.36022 0.36035 0.36055 0.36189 Eigenvalues --- 0.36492 0.36535 0.36682 0.37335 0.38226 Eigenvalues --- 0.39235 0.41352 0.41506 0.42900 0.43031 Eigenvalues --- 0.43431 0.44206 0.46132 0.46468 0.47161 Eigenvalues --- 0.47255 0.47526 0.47979 0.48309 0.48559 Eigenvalues --- 0.48842 0.50073 0.50852 0.52537 0.52869 Eigenvalues --- 0.53052 0.53847 0.54790 0.56127 0.60751 Eigenvalues --- 0.64693 0.68584 1.29084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 80 79 78 77 76 75 74 73 72 71 RFO step: Lambda=-2.57488948D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.59781606D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004692 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27545 -0.00000 0.00000 -0.00000 -0.00000 3.27545 R2 3.23734 -0.00000 0.00000 0.00000 0.00000 3.23734 R3 2.56532 -0.00000 0.00000 0.00000 0.00000 2.56532 R4 2.53478 -0.00000 0.00000 -0.00000 -0.00000 2.53478 R5 2.65006 0.00000 0.00000 -0.00000 -0.00000 2.65006 R6 1.83392 -0.00000 0.00000 -0.00000 -0.00000 1.83392 R7 2.54774 0.00000 0.00000 0.00000 0.00000 2.54775 R8 2.54093 -0.00000 0.00000 0.00000 0.00000 2.54093 R9 2.72097 -0.00000 0.00000 -0.00000 -0.00000 2.72097 R10 2.49165 0.00000 0.00000 -0.00000 -0.00000 2.49165 R11 2.56303 0.00000 0.00000 -0.00000 -0.00000 2.56303 R12 2.48691 -0.00000 0.00000 -0.00000 -0.00000 2.48691 R13 2.45779 0.00000 0.00000 0.00000 0.00000 2.45779 R14 2.60049 0.00000 0.00000 -0.00000 -0.00000 2.60049 R15 2.18994 0.00000 0.00000 0.00000 0.00000 2.18994 R16 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R17 2.03596 -0.00000 0.00000 -0.00000 -0.00000 2.03596 R18 2.92436 0.00000 0.00000 -0.00000 -0.00000 2.92436 R19 2.05397 -0.00000 0.00000 -0.00000 -0.00000 2.05397 R20 2.05527 -0.00000 0.00000 0.00000 0.00000 2.05527 R21 2.95011 -0.00000 0.00000 0.00000 0.00000 2.95011 R22 2.86655 0.00000 0.00000 -0.00000 -0.00000 2.86655 R23 2.88940 0.00000 0.00000 -0.00000 -0.00000 2.88940 R24 2.83308 -0.00000 0.00000 -0.00000 -0.00000 2.83308 R25 2.06002 -0.00000 0.00000 -0.00000 -0.00000 2.06002 R26 2.05621 0.00000 0.00000 -0.00000 -0.00000 2.05621 R27 2.05719 -0.00000 0.00000 -0.00000 -0.00000 2.05719 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58350 0.00000 0.00000 -0.00000 -0.00000 2.58350 R30 2.03345 0.00000 0.00000 0.00000 0.00000 2.03345 R31 2.77062 0.00000 0.00000 -0.00000 -0.00000 2.77062 R32 2.69818 -0.00000 0.00000 -0.00000 -0.00000 2.69818 R33 2.64210 -0.00000 0.00000 -0.00000 -0.00000 2.64210 R34 2.64100 0.00000 0.00000 0.00000 0.00000 2.64100 R35 2.61008 -0.00000 0.00000 0.00000 0.00000 2.61008 R36 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 R37 2.64216 -0.00000 0.00000 -0.00000 -0.00000 2.64216 R38 2.04139 -0.00000 0.00000 -0.00000 -0.00000 2.04139 R39 2.63992 -0.00000 0.00000 0.00000 0.00000 2.63992 R40 2.61246 -0.00000 0.00000 -0.00000 -0.00000 2.61246 R41 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R42 2.04052 0.00000 0.00000 0.00000 0.00000 2.04052 R43 2.62831 -0.00000 0.00000 -0.00000 -0.00000 2.62831 R44 2.62607 0.00000 0.00000 0.00000 0.00000 2.62607 R45 2.61276 0.00000 0.00000 0.00000 0.00000 2.61276 R46 2.03734 -0.00000 0.00000 0.00000 0.00000 2.03734 R47 2.61238 -0.00000 0.00000 -0.00000 -0.00000 2.61238 R48 2.62243 0.00000 0.00000 0.00000 0.00000 2.62243 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60803 -0.00000 0.00000 -0.00000 -0.00000 2.60803 R51 2.04075 0.00000 0.00000 0.00000 0.00000 2.04075 A1 1.56128 0.00000 0.00000 0.00000 0.00000 1.56128 A2 1.86094 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000296 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-1.953718D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901143 8.086293 6.690736 2 9 0 -1.728376 11.014372 3.034124 3 9 0 2.309246 9.219957 -0.088450 4 8 0 1.183029 8.321566 4.465794 5 7 0 1.082092 11.276540 4.991514 6 7 0 2.353289 11.065680 5.388077 7 7 0 2.189094 12.999849 4.228912 8 7 0 -0.473189 7.322532 6.508626 9 7 0 3.562749 4.012974 12.045122 10 6 0 2.973032 12.125804 4.907904 11 6 0 1.006451 12.426901 4.299481 12 6 0 0.044180 10.308590 5.234526 13 6 0 0.064050 9.132852 4.228538 14 6 0 -1.251564 8.307413 4.386441 15 6 0 -1.243522 7.077573 3.477986 16 6 0 -1.419505 7.883119 5.814508 17 6 0 -2.169782 7.365908 8.062216 18 6 0 -0.873565 7.026032 7.791394 19 6 0 2.812855 4.525958 11.325762 20 6 0 0.072008 6.389151 8.713279 21 6 0 -0.186708 6.321788 10.085618 22 6 0 0.705742 5.710518 10.944442 23 6 0 1.886736 5.156814 10.440904 24 6 0 2.159037 5.224962 9.072408 25 6 0 1.257261 5.835893 8.221087 26 6 0 0.181203 9.636757 2.802573 27 6 0 1.215637 9.197580 1.983114 28 6 0 1.303590 9.659266 0.682836 29 6 0 0.394445 10.553039 0.148338 30 6 0 -0.638785 11.002660 0.958322 31 6 0 -0.723227 10.538852 2.255417 32 1 0 4.028605 12.277137 5.059669 33 1 0 0.081365 12.794391 3.887262 34 1 0 1.035053 7.887703 5.321173 35 1 0 -2.084293 8.956764 4.115788 36 1 0 -2.728237 7.215790 8.969679 37 1 0 -1.085681 6.764917 10.490648 38 1 0 0.501084 5.664483 12.004135 39 1 0 3.072563 4.797594 8.685230 40 1 0 1.460690 5.884123 7.161723 41 1 0 1.945498 8.504578 2.369608 42 1 0 0.500686 10.889589 -0.871967 43 1 0 -1.373832 11.707981 0.599929 44 1 0 -0.910530 10.826670 5.195700 45 1 0 0.187948 9.910936 6.236566 46 1 0 -0.383967 6.452757 3.711924 47 1 0 -2.151501 6.493586 3.618072 48 1 0 -1.181167 7.376820 2.433267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829062 0.000000 3 F 8.625004 5.410432 0.000000 4 O 4.656842 4.216297 4.776673 0.000000 5 N 5.378772 3.434944 5.616180 3.003072 0.000000 6 N 6.179216 4.712082 5.779357 3.122543 1.348209 7 N 7.490935 4.551506 5.739480 4.791097 2.185591 8 N 2.551755 5.222772 7.406995 2.813235 4.511619 9 N 9.329699 12.578301 13.263012 9.037325 10.424319 10 C 7.348610 5.181657 5.817913 4.227505 2.074583 11 C 6.310964 3.328009 5.588891 4.112495 1.344604 12 C 3.966620 2.912362 5.886401 2.415820 1.439876 13 C 3.993755 2.859988 4.866710 1.402351 2.492778 14 C 2.842495 3.063289 5.791092 2.435926 3.824628 15 C 3.753263 3.991301 5.470962 2.900246 5.032948 16 C 1.733293 4.198891 7.108842 2.963857 4.295418 17 C 1.713126 6.227988 9.483276 5.008879 5.941122 18 C 2.539030 6.266512 8.776988 4.119175 5.452590 19 C 8.173691 11.466192 12.351983 8.007630 9.417462 20 C 3.976254 7.542338 9.512577 4.796846 6.225623 21 C 4.691147 8.609336 10.869261 6.120271 7.218679 22 C 6.062008 9.830002 11.688117 7.001304 8.158406 23 C 6.750511 10.111400 11.294022 6.798000 8.233732 24 C 6.282117 9.224431 9.995192 5.635818 7.378015 25 C 4.969768 7.914244 9.033657 4.504033 6.329413 26 C 5.198326 2.365994 3.613904 2.345141 2.879576 27 C 6.351734 3.615600 2.342618 2.632899 3.659287 28 C 7.499926 4.069114 1.341349 4.014318 4.607532 29 C 7.729728 3.612056 2.345132 4.923592 4.944964 30 C 6.817919 2.344418 3.600646 4.775942 4.393525 31 C 5.516376 1.357507 4.053282 3.665506 3.359998 32 H 8.261050 6.232193 6.229420 4.908822 3.112520 33 H 6.238670 2.677961 5.791918 4.642685 2.127134 34 H 4.172382 4.758486 5.715110 0.970468 3.405159 35 H 2.838189 2.351686 6.086712 3.346845 4.021722 36 H 2.445660 7.117567 10.556638 6.066772 6.843544 37 H 4.413759 8.606433 11.378491 6.623373 7.436024 38 H 6.758145 10.679555 12.733477 8.021953 9.000533 39 H 7.104837 9.676381 9.854816 5.813120 7.718954 40 H 4.908866 7.316192 8.025760 3.645032 5.825058 41 H 6.506692 4.498666 2.585754 2.238046 3.911987 42 H 8.753593 4.499093 2.583111 5.962552 5.904929 43 H 7.248946 2.555797 4.497688 5.740231 5.050121 44 H 3.702342 2.318732 6.393021 3.345339 2.052953 45 H 3.616362 3.891723 6.706950 2.579131 2.052930 46 H 4.228230 4.803663 5.417899 2.552694 5.201497 47 H 3.541178 4.577940 6.408561 3.896053 5.934569 48 H 4.646257 3.727231 4.683929 3.257780 5.184090 6 7 8 9 10 6 N 0.000000 7 N 2.260892 0.000000 8 N 4.822423 6.672089 0.000000 9 N 9.773418 11.989328 7.608860 0.000000 10 C 1.318526 1.356297 6.124555 10.821537 0.000000 11 C 2.202711 1.316014 5.755366 11.718523 2.080451 12 C 2.434902 3.585358 3.287482 9.919643 3.462242 13 C 3.212626 4.412422 2.960521 9.977626 4.228649 14 C 4.648255 5.820816 2.465670 10.013751 5.718325 15 C 5.700043 6.886224 3.136590 10.290181 6.731168 16 C 4.954242 6.458872 1.300605 8.866872 6.173872 17 C 6.426313 8.089209 2.300859 7.743876 7.684714 18 C 5.701515 7.599845 1.376120 6.844969 7.008459 19 C 8.845070 11.070735 6.467125 1.158867 9.948478 20 C 6.175042 8.263954 2.455389 5.378909 7.470342 21 C 7.143038 9.194669 3.725377 4.819616 8.395194 22 C 7.890840 10.021628 4.864661 3.500805 9.095949 23 C 7.788673 10.009668 5.071724 2.586678 8.964427 24 C 6.908402 9.160198 4.231004 3.503762 8.101068 25 C 6.047966 8.253971 2.852556 4.823023 7.313278 26 C 3.666689 4.168508 4.417996 11.335188 4.292096 27 C 4.046952 4.521999 5.181524 11.559977 4.496369 28 C 5.021868 4.951592 6.523581 12.887434 5.169337 29 C 5.617360 5.085147 7.186252 13.940734 5.637035 30 C 5.345952 4.762606 6.661579 13.763201 5.468626 31 C 4.422223 4.293344 5.338260 12.521780 4.818343 32 H 2.093362 2.143891 6.849360 10.830972 1.077111 33 H 3.225294 2.145101 6.092645 12.481346 3.138543 34 H 3.441186 5.353399 2.001063 8.161756 4.678467 35 H 5.075271 5.883976 3.315425 10.918080 6.020531 36 H 7.312416 8.950439 3.339673 7.700187 8.550481 37 H 7.507284 9.423793 4.067257 5.621164 8.739525 38 H 8.739325 10.821786 5.822280 3.478930 9.910383 39 H 7.118811 9.376367 4.866752 3.484936 8.245045 40 H 5.548971 7.730815 2.497087 5.636261 6.806281 41 H 3.979534 4.870709 4.937484 10.789142 4.540050 42 H 6.530796 5.772598 8.255028 14.950426 6.406843 43 H 6.101667 5.247178 7.413233 14.648392 6.134203 44 H 3.278208 3.907052 3.767496 10.646654 4.105195 45 H 2.596550 4.192451 2.685322 8.939494 3.798378 46 H 5.619708 7.053533 2.930190 9.537887 6.699498 47 H 6.658084 7.845084 3.443717 10.479564 7.723107 48 H 5.901777 6.797165 4.136753 11.234231 6.777466 11 12 13 14 15 11 C 0.000000 12 C 2.507492 0.000000 13 C 3.426939 1.547503 0.000000 14 C 4.698550 2.530397 1.561129 0.000000 15 C 5.861104 3.896547 2.548969 1.529006 0.000000 16 C 5.369034 2.891654 2.505608 1.499202 2.477743 17 C 7.061181 4.642933 4.775896 3.903957 4.685750 18 C 6.700545 4.260870 4.244026 3.657666 4.329551 19 C 10.726445 8.843503 8.896628 8.886680 9.195245 20 C 7.537189 5.240658 5.257458 4.914580 5.441768 21 C 8.495612 6.283390 6.501566 6.128397 6.734157 22 C 9.452816 7.360915 7.564887 7.319992 7.836864 23 C 9.557518 7.552627 7.597668 7.512105 7.872106 24 C 8.716491 6.711574 6.566860 6.564449 6.804935 25 C 7.673545 5.513268 5.313581 5.206450 5.503880 26 C 3.272106 2.526763 1.516911 2.515673 3.005901 27 C 3.979677 3.630198 2.524335 3.557450 3.574427 28 C 4.563794 4.767140 3.792832 4.698192 4.578841 29 C 4.595421 5.104092 4.332911 5.070867 5.084127 30 C 3.987305 4.385669 3.832032 4.403618 4.703267 31 C 3.276387 3.084968 2.547517 3.130450 3.707537 32 H 3.119893 4.447628 5.127865 6.640190 7.571823 33 H 1.077384 2.827669 3.677450 4.707319 5.882588 34 H 4.652848 2.617256 1.920181 2.505693 3.040650 35 H 4.650623 2.758515 2.158494 1.090113 2.155236 36 H 7.931855 5.585971 5.826699 4.937436 5.690534 37 H 8.646712 6.439023 6.792866 6.298266 7.021403 38 H 10.263887 8.222170 8.525285 8.251431 8.816784 39 H 9.039355 7.172833 6.907077 7.035374 7.137386 40 H 7.155886 5.029562 4.594390 4.575024 4.723029 41 H 4.471111 3.882940 2.718491 3.785194 3.665336 42 H 5.418764 6.151034 5.412202 6.114644 6.041177 43 H 4.457496 5.044655 4.676066 5.090824 5.453519 44 H 2.653066 1.086915 2.180419 2.667932 4.137288 45 H 3.279074 1.087603 2.157068 2.840149 4.205569 46 H 6.161890 4.167622 2.765958 2.155793 1.088097 47 H 6.755827 4.689156 3.499580 2.165697 1.088619 48 H 5.811346 4.236012 2.803072 2.164681 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.425410 0.000000 18 C 2.222774 1.367128 0.000000 19 C 7.717339 6.598691 5.686108 0.000000 20 C 3.586004 2.530526 1.466151 4.220047 0.000000 21 C 4.711680 3.019425 2.496237 3.709493 1.398137 22 C 5.962642 4.395018 3.763841 2.447143 2.416661 23 C 6.306149 5.195536 4.258303 1.427813 2.792236 24 C 5.521383 4.933844 3.752536 2.448201 2.416609 25 C 4.140994 3.756436 2.478202 3.711443 1.397559 26 C 3.835266 6.192554 5.728590 10.280594 6.745021 27 C 4.832324 7.195245 6.543431 10.566940 7.381753 28 C 6.074867 8.472252 7.887048 11.912205 8.757767 29 C 6.521071 8.908564 8.512574 12.927073 9.528911 30 C 5.824397 8.126205 7.909460 12.702177 9.051467 31 C 4.494980 6.773404 6.558166 11.442461 7.717279 32 H 7.039822 8.459046 7.685551 10.041053 7.979468 33 H 5.485206 7.208767 7.030512 11.452480 8.019827 34 H 2.503648 4.249300 3.238408 7.107531 3.831383 35 H 2.116673 4.255869 4.324773 9.777414 5.690272 36 H 3.480404 1.076056 2.205487 6.594697 2.930946 37 H 4.819554 2.726490 2.720138 4.572629 2.154179 38 H 6.849999 5.056392 4.635802 2.664716 3.396907 39 H 6.159560 5.870823 4.619178 2.667141 3.396641 40 H 3.755862 4.023295 2.673797 4.583905 2.142620 41 H 4.855594 7.116030 6.287207 9.838416 6.944578 42 H 7.578585 9.968317 9.584856 13.950861 10.597861 43 H 6.467108 8.670228 8.595817 13.570309 9.808509 44 H 3.050651 4.666851 4.602591 9.546739 5.747201 45 H 2.621847 3.920338 3.444847 7.860537 4.307032 46 H 2.745748 4.790409 4.148545 8.479550 5.022501 47 H 2.700176 4.528984 4.396957 9.376827 5.560219 48 H 3.427234 5.715115 5.378400 10.156579 6.479544 21 22 23 24 25 21 C 0.000000 22 C 1.381194 0.000000 23 C 2.404696 1.398172 0.000000 24 C 2.780673 2.419161 1.396987 0.000000 25 C 2.407824 2.781466 2.405197 1.382456 0.000000 26 C 8.010439 9.054309 9.017917 7.917487 6.705577 27 C 8.711333 9.629381 9.397466 8.181062 7.086252 28 C 10.088215 11.011385 10.762529 9.527842 8.452548 29 C 10.816227 11.836502 11.716786 10.542353 9.389632 30 C 10.267545 11.381437 11.422413 10.346400 9.112531 31 C 8.909743 10.042605 10.138068 9.111325 7.850437 32 H 8.859753 9.422975 9.178469 8.326496 7.691849 33 H 8.965828 10.018727 10.224587 9.407376 8.281634 34 H 5.161853 6.039017 5.864705 4.735535 3.559326 35 H 6.795793 8.059338 8.379486 7.516666 6.144859 36 H 2.916150 4.237658 5.263256 5.278200 4.283538 37 H 1.081002 2.127648 3.379902 3.861484 3.391662 38 H 2.141451 1.080256 2.149756 3.396617 3.861688 39 H 3.860971 3.396955 2.148863 1.080315 2.142152 40 H 3.384470 3.861224 3.385783 2.138434 1.079798 41 H 8.297451 9.103381 8.738238 7.465187 6.468026 42 H 11.891426 12.903192 12.758013 11.564114 10.430527 43 H 10.972631 12.136850 12.263518 11.238042 9.974273 44 H 6.687988 7.863547 8.214872 7.471963 6.225764 45 H 5.276131 6.330539 6.569933 5.821129 4.657009 46 H 6.378091 7.351714 7.219053 6.058807 4.838047 47 H 6.761589 7.902704 8.040233 7.066819 5.765411 48 H 7.788486 8.875645 8.857917 7.737289 6.466780 26 27 28 29 30 26 C 0.000000 27 C 1.390842 0.000000 28 C 2.398655 1.382612 0.000000 29 C 2.816027 2.424465 1.382412 0.000000 30 C 2.437074 2.783414 2.377692 1.387731 0.000000 31 C 1.389658 2.373258 2.711950 2.385199 1.380110 32 H 5.183493 5.182823 5.782355 6.348292 6.342702 33 H 3.340236 4.224855 4.646632 4.370495 3.508220 34 H 3.183017 3.590407 4.972396 5.854282 5.615973 35 H 2.705438 3.936473 4.874056 4.942964 4.030481 36 H 7.235960 8.264001 9.534043 9.935010 9.104286 37 H 8.304153 9.142868 10.501384 11.113236 10.441428 38 H 10.027463 10.649610 12.032212 12.824557 12.320933 39 H 8.147583 8.229605 9.529084 10.638420 10.582157 40 H 5.892498 6.152806 7.500158 8.492539 8.312003 41 H 2.140566 1.078112 2.142557 3.396468 3.861432 42 H 3.895370 3.394929 2.139103 1.079619 2.158967 43 H 3.399962 3.862728 3.372343 2.159775 1.079916 44 H 2.887011 4.182729 5.160533 5.220507 4.249728 45 H 3.444928 4.433607 5.670266 6.125476 5.453000 46 H 3.359195 3.616845 4.722810 5.487931 5.324366 47 H 3.998257 4.617605 5.529448 5.916083 5.449250 48 H 2.664536 3.043431 3.800999 4.218035 3.951754 31 32 33 34 35 31 C 0.000000 32 H 5.784926 0.000000 33 H 2.897886 4.150035 0.000000 34 H 4.418031 5.319480 5.200116 0.000000 35 H 2.795797 7.020207 4.412447 3.510863 0.000000 36 H 7.755263 9.303780 8.052678 5.284450 5.196721 37 H 9.066034 9.275561 9.017830 5.699266 6.814709 38 H 10.967948 10.217446 10.811816 7.063271 8.930246 39 H 9.418734 8.366736 9.793698 5.001709 8.048084 40 H 7.106886 7.203017 7.770227 2.753747 5.593366 41 H 3.357589 5.080154 4.917394 3.149791 4.415068 42 H 3.376613 7.039589 5.143381 6.903033 5.941013 43 H 2.128565 7.028481 3.755588 6.533559 4.520533 44 H 2.960268 5.149506 2.562770 3.526834 2.457739 45 H 4.132077 4.662043 3.720874 2.376763 3.251342 46 H 4.351170 7.430385 6.361101 2.581157 3.053565 47 H 4.501218 8.586115 6.690164 3.872756 2.513858 48 H 3.199966 7.619240 5.749623 3.675953 2.478454 36 37 38 39 40 36 H 0.000000 37 H 2.283555 0.000000 38 H 4.694996 2.453451 0.000000 39 H 6.291094 4.941749 4.287088 0.000000 40 H 4.752805 4.282704 4.941461 2.469768 0.000000 41 H 8.189366 8.841141 10.147738 7.409392 5.483264 42 H 10.990029 12.191740 13.895889 11.621832 9.514014 43 H 9.595150 11.060887 13.042050 11.528051 9.220031 44 H 5.530410 6.675701 8.660000 8.024438 5.823804 45 H 4.820566 5.442130 7.169049 6.361071 4.323310 46 H 5.807048 6.822093 8.376482 6.278610 3.953127 47 H 5.430829 6.960021 8.834572 7.472839 5.096747 48 H 6.718931 8.081146 9.867298 7.989597 5.618349 41 42 43 44 45 41 H 0.000000 42 H 4.275929 0.000000 43 H 4.940800 2.519933 0.000000 44 H 4.640668 6.229934 4.702389 0.000000 45 H 4.474393 7.182396 6.118840 1.768791 0.000000 46 H 3.382040 6.440509 6.187223 4.648653 4.319712 47 H 4.731612 6.820512 6.074855 4.775409 4.899776 48 H 3.324444 5.108107 4.707144 4.427837 4.770880 46 47 48 46 H 0.000000 47 H 1.770494 0.000000 48 H 1.767592 1.767883 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393426 0.0703518 0.0656439 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.7056902932 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.6658677404 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65150.chk" B after Tr= 0.000024 0.000016 -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= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 1101 590. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2042 1042. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54787844 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 -0.000000309 0.000000520 -0.000000599 2 9 0.000000979 0.000001074 0.000000244 3 9 0.000001019 0.000000759 0.000000448 4 8 0.000000093 0.000000070 0.000000068 5 7 0.000000849 -0.000000140 0.000000762 6 7 0.000000554 -0.000000452 0.000000788 7 7 0.000001376 -0.000000189 0.000001265 8 7 -0.000000503 -0.000000015 -0.000000390 9 7 -0.000002117 -0.000002255 -0.000000540 10 6 0.000000989 -0.000000514 0.000001291 11 6 0.000001116 0.000000097 0.000001007 12 6 0.000000447 0.000000130 0.000000361 13 6 0.000000336 0.000000278 0.000000059 14 6 0.000000094 0.000000623 -0.000000273 15 6 -0.000000032 0.000000842 -0.000000585 16 6 -0.000000127 0.000000333 -0.000000373 17 6 -0.000000693 0.000000011 -0.000000639 18 6 -0.000000685 -0.000000211 -0.000000557 19 6 -0.000001850 -0.000001972 -0.000000496 20 6 -0.000001000 -0.000000688 -0.000000516 21 6 -0.000001250 -0.000000931 -0.000000580 22 6 -0.000001523 -0.000001350 -0.000000586 23 6 -0.000001586 -0.000001497 -0.000000543 24 6 -0.000001317 -0.000001266 -0.000000411 25 6 -0.000001128 -0.000000793 -0.000000484 26 6 0.000000639 0.000000645 0.000000266 27 6 0.000000710 0.000000579 0.000000245 28 6 0.000000989 0.000000829 0.000000462 29 6 0.000001312 0.000001177 0.000000451 30 6 0.000001307 0.000001264 0.000000372 31 6 0.000000983 0.000000972 0.000000330 32 1 0.000000979 -0.000000815 0.000001386 33 1 0.000001250 0.000000411 0.000000920 34 1 -0.000000149 -0.000000168 -0.000000010 35 1 0.000000305 0.000000915 -0.000000278 36 1 -0.000000869 -0.000000008 -0.000000770 37 1 -0.000001201 -0.000000814 -0.000000610 38 1 -0.000001702 -0.000001525 -0.000000624 39 1 -0.000001404 -0.000001385 -0.000000432 40 1 -0.000000899 -0.000000650 -0.000000416 41 1 0.000000460 0.000000291 0.000000220 42 1 0.000001530 0.000001388 0.000000564 43 1 0.000001523 0.000001518 0.000000455 44 1 0.000000584 0.000000383 0.000000344 45 1 0.000000249 -0.000000134 0.000000279 46 1 -0.000000251 0.000000577 -0.000000568 47 1 -0.000000231 0.000001017 -0.000000831 48 1 0.000000153 0.000001071 -0.000000478 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002255 RMS 0.000000860 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 0.000000032 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 81 DE= 6.18D-11 DEPred=-1.95D-11 R=-3.17D+00 Trust test=-3.17D+00 RLast= 1.32D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 -1 0 ITU= 0 Eigenvalues --- 0.00156 0.00176 0.00299 0.00364 0.00695 Eigenvalues --- 0.00866 0.01133 0.01362 0.01698 0.01769 Eigenvalues --- 0.01836 0.01871 0.01939 0.02112 0.02125 Eigenvalues --- 0.02183 0.02193 0.02221 0.02230 0.02236 Eigenvalues --- 0.02246 0.02257 0.02267 0.02281 0.02289 Eigenvalues --- 0.02304 0.02311 0.02318 0.02335 0.02398 Eigenvalues --- 0.02502 0.02592 0.02657 0.03777 0.04558 Eigenvalues --- 0.04924 0.05013 0.05393 0.05454 0.05600 Eigenvalues --- 0.05707 0.05998 0.06447 0.06740 0.07309 Eigenvalues --- 0.07644 0.08151 0.08347 0.09532 0.12790 Eigenvalues --- 0.15501 0.15603 0.15882 0.15926 0.15995 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16016 Eigenvalues --- 0.16033 0.16142 0.16225 0.16693 0.17141 Eigenvalues --- 0.19034 0.19612 0.20959 0.22060 0.22237 Eigenvalues --- 0.22705 0.23015 0.23123 0.23763 0.24080 Eigenvalues --- 0.24474 0.24640 0.24893 0.25005 0.25009 Eigenvalues --- 0.25516 0.25803 0.26030 0.26254 0.27349 Eigenvalues --- 0.29676 0.29831 0.30625 0.30970 0.32503 Eigenvalues --- 0.33749 0.34616 0.34765 0.34988 0.35050 Eigenvalues --- 0.35133 0.35292 0.35503 0.35875 0.35952 Eigenvalues --- 0.35992 0.36022 0.36035 0.36058 0.36189 Eigenvalues --- 0.36492 0.36537 0.36687 0.37339 0.38235 Eigenvalues --- 0.39249 0.41393 0.41556 0.42896 0.43013 Eigenvalues --- 0.43467 0.44229 0.46132 0.46459 0.47173 Eigenvalues --- 0.47259 0.47529 0.47983 0.48315 0.48576 Eigenvalues --- 0.48842 0.50151 0.50861 0.52552 0.52848 Eigenvalues --- 0.53073 0.53841 0.54806 0.56149 0.60774 Eigenvalues --- 0.64738 0.68698 1.29111 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 81 80 79 78 77 76 75 74 73 72 RFO step: Lambda=-2.95472144D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.47687 0.52313 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002441 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27545 -0.00000 0.00000 -0.00000 0.00000 3.27545 R2 3.23734 -0.00000 -0.00000 -0.00000 -0.00000 3.23734 R3 2.56532 0.00000 -0.00000 -0.00000 -0.00000 2.56532 R4 2.53478 0.00000 0.00000 0.00000 0.00000 2.53478 R5 2.65006 -0.00000 0.00000 0.00000 0.00000 2.65006 R6 1.83392 0.00000 0.00000 0.00000 0.00000 1.83392 R7 2.54775 -0.00000 -0.00000 0.00000 -0.00000 2.54774 R8 2.54093 0.00000 -0.00000 -0.00000 -0.00000 2.54093 R9 2.72097 0.00000 0.00000 -0.00000 0.00000 2.72097 R10 2.49165 -0.00000 0.00000 -0.00000 -0.00000 2.49165 R11 2.56303 -0.00000 0.00000 -0.00000 0.00000 2.56303 R12 2.48691 0.00000 0.00000 0.00000 0.00000 2.48691 R13 2.45779 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0.00000 3.14038 D97 0.00048 0.00000 0.00000 -0.00000 0.00000 0.00048 D98 -3.13370 -0.00000 0.00000 0.00000 0.00000 -3.13370 D99 3.13956 0.00000 0.00000 -0.00000 0.00000 3.13957 D100 0.00539 -0.00000 0.00000 -0.00000 0.00000 0.00539 D101 3.13400 -0.00000 -0.00000 -0.00000 -0.00000 3.13400 D102 -0.01415 0.00000 -0.00000 0.00000 0.00000 -0.01415 D103 -0.00351 -0.00000 0.00000 -0.00000 0.00000 -0.00351 D104 3.13152 0.00000 0.00000 0.00000 0.00000 3.13152 D105 0.03077 0.00000 0.00000 0.00000 0.00000 0.03077 D106 -3.13430 0.00000 0.00000 0.00000 0.00000 -3.13430 D107 -3.11498 0.00000 -0.00000 0.00000 -0.00000 -3.11498 D108 0.00313 0.00000 -0.00000 0.00000 0.00000 0.00313 D109 -3.14026 0.00000 -0.00000 -0.00000 -0.00000 -3.14026 D110 -0.00066 0.00000 -0.00000 -0.00000 -0.00000 -0.00066 D111 0.00795 -0.00000 -0.00000 -0.00000 -0.00000 0.00795 D112 -3.13564 -0.00000 -0.00000 -0.00000 -0.00000 -3.13564 D113 -3.13826 -0.00000 -0.00000 0.00000 0.00000 -3.13826 D114 -0.00363 -0.00000 0.00000 0.00000 0.00000 -0.00363 D115 0.00533 0.00000 0.00000 0.00000 0.00000 0.00534 D116 3.13996 0.00000 0.00000 0.00000 0.00000 3.13996 D117 -0.00564 -0.00000 -0.00000 -0.00000 -0.00000 -0.00564 D118 3.13151 -0.00000 0.00000 0.00000 0.00000 3.13151 D119 -3.14016 -0.00000 -0.00000 -0.00000 -0.00000 -3.14016 D120 -0.00302 -0.00000 -0.00000 0.00000 -0.00000 -0.00302 D121 3.11986 -0.00000 0.00000 -0.00000 0.00000 3.11986 D122 0.00151 0.00000 0.00000 -0.00000 -0.00000 0.00151 D123 -0.01739 -0.00000 0.00000 -0.00000 0.00000 -0.01739 D124 -3.13574 -0.00000 -0.00000 -0.00000 -0.00000 -3.13574 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000154 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.817743D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901150 8.086284 6.690734 2 9 0 -1.728370 11.014381 3.034128 3 9 0 2.309234 9.219943 -0.088455 4 8 0 1.183024 8.321560 4.465791 5 7 0 1.082103 11.276534 4.991513 6 7 0 2.353300 11.065666 5.388073 7 7 0 2.189114 12.999837 4.228909 8 7 0 -0.473191 7.322538 6.508629 9 7 0 3.562759 4.012996 12.045125 10 6 0 2.973047 12.125788 4.907900 11 6 0 1.006467 12.426895 4.299480 12 6 0 0.044186 10.308589 5.234526 13 6 0 0.064049 9.132852 4.228538 14 6 0 -1.251568 8.307418 4.386443 15 6 0 -1.243535 7.077580 3.477986 16 6 0 -1.419509 7.883122 5.814510 17 6 0 -2.169789 7.365898 8.062213 18 6 0 -0.873569 7.026030 7.791394 19 6 0 2.812862 4.525975 11.325765 20 6 0 0.072005 6.389152 8.713280 21 6 0 -0.186730 6.321751 10.085614 22 6 0 0.705724 5.710485 10.944438 23 6 0 1.886740 5.156825 10.440906 24 6 0 2.159060 5.225010 9.072416 25 6 0 1.257280 5.835936 8.221095 26 6 0 0.181200 9.636755 2.802573 27 6 0 1.215630 9.197573 1.983111 28 6 0 1.303583 9.659259 0.682832 29 6 0 0.394440 10.553036 0.148337 30 6 0 -0.638785 11.002663 0.958324 31 6 0 -0.723226 10.538855 2.255419 32 1 0 4.028622 12.277115 5.059664 33 1 0 0.081383 12.794391 3.887262 34 1 0 1.035048 7.887700 5.321172 35 1 0 -2.084295 8.956773 4.115794 36 1 0 -2.728246 7.215776 8.969675 37 1 0 -1.085722 6.764844 10.490641 38 1 0 0.501049 5.664421 12.004126 39 1 0 3.072603 4.797676 8.685243 40 1 0 1.460725 5.884195 7.161734 41 1 0 1.945488 8.504567 2.369603 42 1 0 0.500681 10.889585 -0.871969 43 1 0 -1.373829 11.707988 0.599932 44 1 0 -0.910520 10.826675 5.195702 45 1 0 0.187954 9.910935 6.236566 46 1 0 -0.383982 6.452761 3.711918 47 1 0 -2.151515 6.493596 3.618076 48 1 0 -1.181186 7.376829 2.433268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829072 0.000000 3 F 8.625004 5.410432 0.000000 4 O 4.656845 4.216297 4.776672 0.000000 5 N 5.378787 3.434944 5.616181 3.003071 0.000000 6 N 6.179230 4.712082 5.779359 3.122542 1.348209 7 N 7.490952 4.551507 5.739482 4.791096 2.185591 8 N 2.551755 5.222771 7.406994 2.813233 4.511614 9 N 9.329700 12.578296 13.263009 9.037321 10.424303 10 C 7.348625 5.181658 5.817916 4.227504 2.074583 11 C 6.310981 3.328010 5.588892 4.112494 1.344604 12 C 3.966634 2.912362 5.886401 2.415820 1.439876 13 C 3.993760 2.859989 4.866710 1.402351 2.492777 14 C 2.842495 3.063290 5.791091 2.435926 3.824628 15 C 3.753254 3.991300 5.470959 2.900247 5.032948 16 C 1.733293 4.198894 7.108841 2.963857 4.295420 17 C 1.713126 6.227995 9.483277 5.008882 5.941135 18 C 2.539030 6.266515 8.776988 4.119176 5.452593 19 C 8.173693 11.466188 12.351980 8.007627 9.417448 20 C 3.976255 7.542339 9.512577 4.796846 6.225621 21 C 4.691147 8.609350 10.869271 6.120284 7.218704 22 C 6.062009 9.830012 11.688125 7.001314 8.158424 23 C 6.750512 10.111397 11.294020 6.797997 8.233722 24 C 6.282119 9.224416 9.995179 5.635802 7.377977 25 C 4.969770 7.914230 9.033644 4.504015 6.329375 26 C 5.198331 2.365994 3.613904 2.345141 2.879576 27 C 6.351736 3.615600 2.342618 2.632899 3.659288 28 C 7.499928 4.069113 1.341349 4.014318 4.607533 29 C 7.729731 3.612056 2.345132 4.923592 4.944965 30 C 6.817925 2.344418 3.600646 4.775942 4.393526 31 C 5.516383 1.357507 4.053282 3.665506 3.359999 32 H 8.261065 6.232195 6.229424 4.908821 3.112520 33 H 6.238688 2.677962 5.791919 4.642684 2.127133 34 H 4.172385 4.758486 5.715110 0.970468 3.405156 35 H 2.838190 2.351688 6.086713 3.346844 4.021722 36 H 2.445659 7.117575 10.556638 6.066775 6.843559 37 H 4.413759 8.606460 11.378511 6.623397 7.436076 38 H 6.758144 10.679572 12.733491 8.021968 9.000566 39 H 7.104839 9.676356 9.854793 5.813092 7.718895 40 H 4.908869 7.316166 8.025736 3.644994 5.824993 41 H 6.506692 4.498666 2.585754 2.238046 3.911987 42 H 8.753596 4.499093 2.583111 5.962552 5.904930 43 H 7.248953 2.555797 4.497688 5.740231 5.050122 44 H 3.702360 2.318732 6.393021 3.345339 2.052953 45 H 3.616377 3.891722 6.706951 2.579131 2.052930 46 H 4.228224 4.803661 5.417892 2.552693 5.201495 47 H 3.541163 4.577941 6.408559 3.896053 5.934569 48 H 4.646248 3.727228 4.683930 3.257784 5.184091 6 7 8 9 10 6 N 0.000000 7 N 2.260892 0.000000 8 N 4.822417 6.672084 0.000000 9 N 9.773397 11.989305 7.608860 0.000000 10 C 1.318526 1.356297 6.124549 10.821513 0.000000 11 C 2.202711 1.316015 5.755362 11.718505 2.080451 12 C 2.434902 3.585358 3.287479 9.919632 3.462243 13 C 3.212626 4.412423 2.960520 9.977622 4.228649 14 C 4.648254 5.820816 2.465671 10.013751 5.718325 15 C 5.700042 6.886224 3.136595 10.290190 6.731168 16 C 4.954243 6.458874 1.300604 8.866873 6.173873 17 C 6.426325 8.089223 2.300859 7.743878 7.684726 18 C 5.701517 7.599848 1.376120 6.844970 7.008461 19 C 8.845052 11.070716 6.467126 1.158867 9.948458 20 C 6.175038 8.263951 2.455389 5.378910 7.470338 21 C 7.143065 9.194697 3.725380 4.819616 8.395223 22 C 7.890859 10.021647 4.864664 3.500805 9.095969 23 C 7.788659 10.009654 5.071725 2.586678 8.964411 24 C 6.908356 9.160152 4.231001 3.503762 8.101018 25 C 6.047921 8.253928 2.852553 4.823023 7.313231 26 C 3.666690 4.168509 4.417995 11.335184 4.292097 27 C 4.046953 4.522001 5.181523 11.559973 4.496371 28 C 5.021870 4.951594 6.523580 12.887430 5.169340 29 C 5.617362 5.085150 7.186252 13.940729 5.637039 30 C 5.345953 4.762609 6.661579 13.763197 5.468628 31 C 4.422224 4.293346 5.338259 12.521775 4.818345 32 H 2.093362 2.143891 6.849354 10.830945 1.077111 33 H 3.225294 2.145101 6.092642 12.481330 3.138543 34 H 3.441182 5.353396 2.001062 8.161752 4.678464 35 H 5.075271 5.883976 3.315425 10.918079 6.020531 36 H 7.312430 8.950455 3.339673 7.700191 8.550496 37 H 7.507339 9.423851 4.067263 5.621163 8.739584 38 H 8.739362 10.821824 5.822284 3.478930 9.910422 39 H 7.118738 9.376295 4.866748 3.484937 8.244965 40 H 5.548893 7.730742 2.497081 5.636261 6.806201 41 H 3.979535 4.870710 4.937483 10.789139 4.540052 42 H 6.530798 5.772601 8.255028 14.950422 6.406846 43 H 6.101668 5.247181 7.413232 14.648387 6.134205 44 H 3.278208 3.907052 3.767493 10.646645 4.105195 45 H 2.596549 4.192450 2.685317 8.939483 3.798378 46 H 5.619707 7.053531 2.930198 9.537901 6.699496 47 H 6.658084 7.845084 3.443721 10.479574 7.723107 48 H 5.901778 6.797166 4.136759 11.234242 6.777468 11 12 13 14 15 11 C 0.000000 12 C 2.507492 0.000000 13 C 3.426939 1.547503 0.000000 14 C 4.698551 2.530397 1.561129 0.000000 15 C 5.861104 3.896547 2.548969 1.529006 0.000000 16 C 5.369037 2.891656 2.505609 1.499202 2.477742 17 C 7.061194 4.642944 4.775901 3.903956 4.685746 18 C 6.700548 4.260873 4.244028 3.657667 4.329552 19 C 10.726430 8.843494 8.896624 8.886681 9.195253 20 C 7.537188 5.240657 5.257458 4.914581 5.441772 21 C 8.495638 6.283411 6.501579 6.128401 6.734156 22 C 9.452834 7.360929 7.564896 7.319996 7.836865 23 C 9.557506 7.552620 7.597665 7.512106 7.872114 24 C 8.716452 6.711547 6.566845 6.564447 6.804948 25 C 7.673507 5.513240 5.313564 5.206447 5.503893 26 C 3.272106 2.526763 1.516911 2.515673 3.005899 27 C 3.979678 3.630198 2.524335 3.557450 3.574425 28 C 4.563795 4.767140 3.792832 4.698192 4.578838 29 C 4.595423 5.104092 4.332911 5.070867 5.084125 30 C 3.987307 4.385670 3.832032 4.403618 4.703264 31 C 3.276388 3.084968 2.547518 3.130451 3.707535 32 H 3.119893 4.447628 5.127865 6.640190 7.571823 33 H 1.077384 2.827669 3.677450 4.707320 5.882587 34 H 4.652845 2.617254 1.920180 2.505693 3.040653 35 H 4.650624 2.758514 2.158494 1.090113 2.155236 36 H 7.931871 5.585983 5.826703 4.937436 5.690528 37 H 8.646765 6.439065 6.792891 6.298274 7.021398 38 H 10.263921 8.222196 8.525301 8.251436 8.816783 39 H 9.039293 7.172790 6.907052 7.035369 7.137404 40 H 7.155822 5.029511 4.594358 4.575018 4.723049 41 H 4.471112 3.882941 2.718491 3.785193 3.665335 42 H 5.418766 6.151035 5.412202 6.114644 6.041174 43 H 4.457498 5.044655 4.676066 5.090824 5.453517 44 H 2.653067 1.086915 2.180419 2.667933 4.137288 45 H 3.279074 1.087603 2.157068 2.840148 4.205570 46 H 6.161888 4.167622 2.765956 2.155793 1.088097 47 H 6.755828 4.689157 3.499580 2.165697 1.088619 48 H 5.811347 4.236013 2.803073 2.164681 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.425409 0.000000 18 C 2.222775 1.367128 0.000000 19 C 7.717340 6.598693 5.686109 0.000000 20 C 3.586004 2.530526 1.466151 4.220048 0.000000 21 C 4.711683 3.019424 2.496238 3.709493 1.398137 22 C 5.962644 4.395018 3.763842 2.447143 2.416661 23 C 6.306149 5.195538 4.258304 1.427813 2.792236 24 C 5.521382 4.933847 3.752536 2.448201 2.416609 25 C 4.140992 3.756439 2.478202 3.711443 1.397559 26 C 3.835266 6.192557 5.728592 10.280590 6.745022 27 C 4.832324 7.195247 6.543432 10.566937 7.381753 28 C 6.074867 8.472254 7.887049 11.912202 8.757767 29 C 6.521071 8.908567 8.512576 12.927070 9.528911 30 C 5.824398 8.126210 7.909462 12.702173 9.051467 31 C 4.494982 6.773409 6.558168 11.442457 7.717279 32 H 7.039822 8.459058 7.685553 10.041030 7.979463 33 H 5.485209 7.208781 7.030517 11.452467 8.019827 34 H 2.503648 4.249302 3.238409 7.107528 3.831383 35 H 2.116673 4.255869 4.324773 9.777413 5.690272 36 H 3.480403 1.076056 2.205488 6.594701 2.930948 37 H 4.819559 2.726486 2.720139 4.572629 2.154179 38 H 6.850002 5.056390 4.635802 2.664716 3.396908 39 H 6.159558 5.870827 4.619178 2.667142 3.396641 40 H 3.755858 4.023300 2.673797 4.583905 2.142620 41 H 4.855593 7.116031 6.287208 9.838413 6.944578 42 H 7.578585 9.968320 9.584857 13.950858 10.597861 43 H 6.467110 8.670233 8.595820 13.570305 9.808510 44 H 3.050655 4.666864 4.602595 9.546731 5.747201 45 H 2.621849 3.920351 3.444851 7.860527 4.307031 46 H 2.745750 4.790407 4.148549 8.479562 5.022508 47 H 2.700174 4.528973 4.396955 9.376835 5.560221 48 H 3.427233 5.715110 5.378402 10.156589 6.479548 21 22 23 24 25 21 C 0.000000 22 C 1.381194 0.000000 23 C 2.404696 1.398172 0.000000 24 C 2.780672 2.419160 1.396986 0.000000 25 C 2.407824 2.781466 2.405197 1.382456 0.000000 26 C 8.010451 9.054319 9.017915 7.917472 6.705562 27 C 8.711344 9.629390 9.397464 8.181049 7.086238 28 C 10.088226 11.011394 10.762527 9.527829 8.452535 29 C 10.816238 11.836511 11.716784 10.542340 9.389619 30 C 10.267557 11.381446 11.422411 10.346386 9.112517 31 C 8.909756 10.042614 10.138066 9.111310 7.850423 32 H 8.859782 9.422995 9.178451 8.326441 7.691799 33 H 8.965853 10.018744 10.224577 9.407342 8.281602 34 H 5.161865 6.039026 5.864703 4.735520 3.559308 35 H 6.795797 8.059340 8.379485 7.516663 6.144855 36 H 2.916146 4.237657 5.263260 5.278207 4.283545 37 H 1.081002 2.127647 3.379901 3.861484 3.391662 38 H 2.141451 1.080256 2.149756 3.396617 3.861688 39 H 3.860971 3.396955 2.148863 1.080315 2.142152 40 H 3.384470 3.861223 3.385782 2.138434 1.079798 41 H 8.297462 9.103390 8.738236 7.465173 6.468012 42 H 11.891437 12.903201 12.758011 11.564101 10.430514 43 H 10.972644 12.136860 12.263516 11.238028 9.974259 44 H 6.688008 7.863562 8.214866 7.471939 6.225740 45 H 5.276154 6.330554 6.569925 5.821099 4.656976 46 H 6.378093 7.351719 7.219065 6.058826 4.838066 47 H 6.761580 7.902699 8.040241 7.066838 5.765430 48 H 7.788487 8.875649 8.857926 7.737303 6.466793 26 27 28 29 30 26 C 0.000000 27 C 1.390842 0.000000 28 C 2.398655 1.382612 0.000000 29 C 2.816027 2.424465 1.382412 0.000000 30 C 2.437074 2.783414 2.377692 1.387731 0.000000 31 C 1.389658 2.373258 2.711950 2.385199 1.380110 32 H 5.183494 5.182826 5.782358 6.348295 6.342705 33 H 3.340236 4.224855 4.646632 4.370496 3.508221 34 H 3.183017 3.590407 4.972396 5.854282 5.615973 35 H 2.705438 3.936474 4.874057 4.942965 4.030482 36 H 7.235964 8.264003 9.534045 9.935013 9.104291 37 H 8.304177 9.142890 10.501405 11.113259 10.441452 38 H 10.027479 10.649626 12.032227 12.824573 12.320950 39 H 8.147558 8.229581 9.529060 10.638397 10.582133 40 H 5.892469 6.152779 7.500132 8.492514 8.311977 41 H 2.140567 1.078112 2.142557 3.396468 3.861432 42 H 3.895370 3.394929 2.139103 1.079619 2.158967 43 H 3.399962 3.862728 3.372343 2.159775 1.079916 44 H 2.887011 4.182729 5.160533 5.220507 4.249728 45 H 3.444928 4.433607 5.670266 6.125476 5.453000 46 H 3.359191 3.616839 4.722803 5.487924 5.324361 47 H 3.998257 4.617604 5.529447 5.916083 5.449250 48 H 2.664536 3.043432 3.800999 4.218033 3.951751 31 32 33 34 35 31 C 0.000000 32 H 5.784928 0.000000 33 H 2.897887 4.150035 0.000000 34 H 4.418031 5.319477 5.200114 0.000000 35 H 2.795798 7.020207 4.412448 3.510863 0.000000 36 H 7.755269 9.303795 8.052694 5.284453 5.196720 37 H 9.066060 9.275621 9.017881 5.699288 6.814717 38 H 10.967965 10.217487 10.811848 7.063286 8.930250 39 H 9.418710 8.366648 9.793644 5.001685 8.048078 40 H 7.106859 7.202932 7.770171 2.753707 5.593359 41 H 3.357589 5.080157 4.917394 3.149791 4.415068 42 H 3.376613 7.039593 5.143382 6.903033 5.941014 43 H 2.128565 7.028484 3.755589 6.533559 4.520534 44 H 2.960267 5.149506 2.562771 3.526833 2.457739 45 H 4.132077 4.662042 3.720874 2.376761 3.251340 46 H 4.351166 7.430383 6.361099 2.581161 3.053565 47 H 4.501219 8.586115 6.690165 3.872757 2.513859 48 H 3.199964 7.619243 5.749622 3.675959 2.478452 36 37 38 39 40 36 H 0.000000 37 H 2.283541 0.000000 38 H 4.694992 2.453449 0.000000 39 H 6.291102 4.941749 4.287088 0.000000 40 H 4.752814 4.282704 4.941461 2.469767 0.000000 41 H 8.189367 8.841161 10.147752 7.409368 5.483236 42 H 10.990032 12.191762 13.895905 11.621809 9.513990 43 H 9.595155 11.060912 13.042067 11.528027 9.220006 44 H 5.530424 6.675742 8.660025 8.024400 5.823762 45 H 4.820580 5.442177 7.169077 6.361025 4.323253 46 H 5.807045 6.822090 8.376483 6.278634 3.953156 47 H 5.430817 6.960002 8.834561 7.472867 5.096780 48 H 6.718924 8.081144 9.867299 7.989615 5.618367 41 42 43 44 45 41 H 0.000000 42 H 4.275929 0.000000 43 H 4.940800 2.519933 0.000000 44 H 4.640669 6.229934 4.702389 0.000000 45 H 4.474393 7.182396 6.118840 1.768791 0.000000 46 H 3.382034 6.440502 6.187218 4.648653 4.319713 47 H 4.731610 6.820512 6.074856 4.775410 4.899776 48 H 3.324446 5.108104 4.707140 4.427837 4.770882 46 47 48 46 H 0.000000 47 H 1.770494 0.000000 48 H 1.767593 1.767883 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393423 0.0703519 0.0656439 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.7056256214 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.6658030712 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65150.chk" B after Tr= -0.000014 -0.000008 0.000011 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2607 15. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 3451 3309. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54787844 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 -0.000000211 0.000000507 -0.000000590 2 9 0.000001003 0.000001046 0.000000234 3 9 0.000001035 0.000000756 0.000000438 4 8 0.000000109 0.000000030 0.000000054 5 7 0.000000648 0.000000002 0.000000661 6 7 0.000000712 -0.000000556 0.000000938 7 7 0.000001183 -0.000000252 0.000001309 8 7 -0.000000389 -0.000000084 -0.000000375 9 7 -0.000002117 -0.000002285 -0.000000535 10 6 0.000001002 -0.000000442 0.000001171 11 6 0.000001213 0.000000158 0.000000962 12 6 0.000000430 0.000000086 0.000000349 13 6 0.000000340 0.000000348 0.000000078 14 6 0.000000116 0.000000628 -0.000000270 15 6 -0.000000065 0.000000839 -0.000000577 16 6 -0.000000371 0.000000435 -0.000000505 17 6 -0.000000623 0.000000030 -0.000000679 18 6 -0.000000787 -0.000000259 -0.000000330 19 6 -0.000001644 -0.000002084 -0.000000307 20 6 -0.000001022 -0.000000652 -0.000000558 21 6 -0.000001261 -0.000000864 -0.000000672 22 6 -0.000001678 -0.000001226 -0.000000514 23 6 -0.000001654 -0.000001461 -0.000000603 24 6 -0.000001353 -0.000001268 -0.000000671 25 6 -0.000001162 -0.000000831 -0.000000445 26 6 0.000000640 0.000000673 0.000000207 27 6 0.000000677 0.000000576 0.000000303 28 6 0.000000990 0.000000842 0.000000414 29 6 0.000001287 0.000001196 0.000000465 30 6 0.000001287 0.000001242 0.000000445 31 6 0.000000995 0.000000969 0.000000296 32 1 0.000000991 -0.000000831 0.000001410 33 1 0.000001339 0.000000382 0.000000953 34 1 -0.000000137 -0.000000158 -0.000000009 35 1 0.000000320 0.000000893 -0.000000260 36 1 -0.000000837 -0.000000025 -0.000000776 37 1 -0.000001169 -0.000000764 -0.000000598 38 1 -0.000001669 -0.000001502 -0.000000563 39 1 -0.000001377 -0.000001457 -0.000000427 40 1 -0.000000907 -0.000000693 -0.000000439 41 1 0.000000475 0.000000292 0.000000239 42 1 0.000001542 0.000001386 0.000000556 43 1 0.000001525 0.000001509 0.000000457 44 1 0.000000626 0.000000362 0.000000332 45 1 0.000000236 -0.000000143 0.000000315 46 1 -0.000000239 0.000000565 -0.000000572 47 1 -0.000000223 0.000001027 -0.000000832 48 1 0.000000172 0.000001057 -0.000000480 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002285 RMS 0.000000861 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000344 RMS 0.000000052 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 82 DE= -2.27D-12 DEPred=-1.82D-11 R= 1.25D-01 Trust test= 1.25D-01 RLast= 6.97D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 -1 ITU= 0 0 Eigenvalues --- 0.00160 0.00258 0.00290 0.00363 0.00689 Eigenvalues --- 0.00861 0.01136 0.01365 0.01698 0.01758 Eigenvalues --- 0.01832 0.01869 0.01939 0.02112 0.02125 Eigenvalues --- 0.02183 0.02193 0.02221 0.02230 0.02237 Eigenvalues --- 0.02245 0.02257 0.02268 0.02281 0.02288 Eigenvalues --- 0.02306 0.02312 0.02318 0.02334 0.02398 Eigenvalues --- 0.02501 0.02591 0.02656 0.03766 0.04558 Eigenvalues --- 0.04817 0.05006 0.05382 0.05438 0.05599 Eigenvalues --- 0.05707 0.06007 0.06415 0.06724 0.07144 Eigenvalues --- 0.07577 0.08133 0.08274 0.09524 0.12787 Eigenvalues --- 0.15391 0.15563 0.15874 0.15922 0.15993 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16014 Eigenvalues --- 0.16032 0.16136 0.16215 0.16686 0.17129 Eigenvalues --- 0.19024 0.19616 0.20943 0.22060 0.22164 Eigenvalues --- 0.22748 0.23015 0.23025 0.23761 0.24060 Eigenvalues --- 0.24472 0.24640 0.24886 0.25005 0.25007 Eigenvalues --- 0.25521 0.25707 0.25969 0.26247 0.27345 Eigenvalues --- 0.29644 0.29770 0.30618 0.30949 0.32499 Eigenvalues --- 0.33749 0.34558 0.34766 0.34989 0.35049 Eigenvalues --- 0.35135 0.35297 0.35499 0.35874 0.35952 Eigenvalues --- 0.35990 0.36022 0.36036 0.36055 0.36188 Eigenvalues --- 0.36492 0.36535 0.36682 0.37332 0.38193 Eigenvalues --- 0.39216 0.41387 0.41611 0.42906 0.43052 Eigenvalues --- 0.43393 0.44181 0.46130 0.46403 0.47138 Eigenvalues --- 0.47251 0.47525 0.47975 0.48295 0.48555 Eigenvalues --- 0.48838 0.50044 0.50872 0.52490 0.52859 Eigenvalues --- 0.53042 0.53835 0.54791 0.56104 0.60730 Eigenvalues --- 0.64604 0.68505 1.29076 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 82 81 80 79 78 77 76 75 74 73 RFO step: Lambda=-5.55024972D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.59817132D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005395 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27545 -0.00000 0.00000 -0.00000 -0.00000 3.27545 R2 3.23734 -0.00000 0.00000 0.00000 0.00000 3.23734 R3 2.56532 -0.00000 0.00000 0.00000 0.00000 2.56532 R4 2.53478 0.00000 0.00000 -0.00000 -0.00000 2.53478 R5 2.65006 0.00000 0.00000 -0.00000 -0.00000 2.65006 R6 1.83392 0.00000 0.00000 0.00000 0.00000 1.83392 R7 2.54774 0.00000 0.00000 0.00000 0.00000 2.54775 R8 2.54093 -0.00000 0.00000 0.00000 0.00000 2.54093 R9 2.72097 0.00000 0.00000 -0.00000 -0.00000 2.72097 R10 2.49165 0.00000 0.00000 0.00000 0.00000 2.49165 R11 2.56303 -0.00000 0.00000 0.00000 0.00000 2.56303 R12 2.48691 -0.00000 0.00000 -0.00000 -0.00000 2.48691 R13 2.45779 0.00000 0.00000 0.00000 0.00000 2.45779 R14 2.60049 0.00000 0.00000 -0.00000 -0.00000 2.60049 R15 2.18994 -0.00000 0.00000 0.00000 0.00000 2.18994 R16 2.03545 0.00000 0.00000 -0.00000 -0.00000 2.03545 R17 2.03596 -0.00000 0.00000 -0.00000 -0.00000 2.03596 R18 2.92436 0.00000 0.00000 0.00000 0.00000 2.92436 R19 2.05397 -0.00000 0.00000 -0.00000 -0.00000 2.05397 R20 2.05527 0.00000 0.00000 0.00000 0.00000 2.05527 R21 2.95011 0.00000 0.00000 0.00000 0.00000 2.95011 R22 2.86655 -0.00000 0.00000 0.00000 0.00000 2.86655 R23 2.88940 0.00000 0.00000 -0.00000 -0.00000 2.88940 R24 2.83308 -0.00000 0.00000 -0.00000 -0.00000 2.83308 R25 2.06002 -0.00000 0.00000 -0.00000 -0.00000 2.06002 R26 2.05621 0.00000 0.00000 0.00000 0.00000 2.05621 R27 2.05719 -0.00000 0.00000 -0.00000 -0.00000 2.05719 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58350 -0.00000 0.00000 -0.00000 -0.00000 2.58350 R30 2.03345 -0.00000 0.00000 0.00000 0.00000 2.03345 R31 2.77062 -0.00000 0.00000 -0.00000 -0.00000 2.77062 R32 2.69818 0.00000 0.00000 0.00000 0.00000 2.69818 R33 2.64210 -0.00000 0.00000 -0.00000 -0.00000 2.64210 R34 2.64100 -0.00000 0.00000 0.00000 0.00000 2.64100 R35 2.61008 0.00000 0.00000 0.00000 0.00000 2.61008 R36 2.04280 -0.00000 0.00000 0.00000 0.00000 2.04280 R37 2.64216 0.00000 0.00000 0.00000 0.00000 2.64216 R38 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R39 2.63992 0.00000 0.00000 0.00000 0.00000 2.63992 R40 2.61246 0.00000 0.00000 -0.00000 -0.00000 2.61246 R41 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R42 2.04052 0.00000 0.00000 0.00000 0.00000 2.04052 R43 2.62831 -0.00000 0.00000 -0.00000 -0.00000 2.62831 R44 2.62607 -0.00000 0.00000 -0.00000 -0.00000 2.62607 R45 2.61276 0.00000 0.00000 0.00000 0.00000 2.61276 R46 2.03734 0.00000 0.00000 0.00000 0.00000 2.03734 R47 2.61238 0.00000 0.00000 0.00000 0.00000 2.61238 R48 2.62243 -0.00000 0.00000 -0.00000 -0.00000 2.62243 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60803 -0.00000 0.00000 -0.00000 -0.00000 2.60803 R51 2.04075 -0.00000 0.00000 -0.00000 -0.00000 2.04074 A1 1.56128 0.00000 0.00000 0.00000 0.00000 1.56128 A2 1.86094 0.00000 0.00000 0.00000 0.00000 1.86094 A3 1.91584 -0.00000 0.00000 -0.00000 -0.00000 1.91584 A4 2.12337 0.00000 0.00000 0.00000 0.00000 2.12337 A5 2.24138 -0.00000 0.00000 -0.00000 -0.00000 2.24138 A6 1.78269 -0.00000 0.00000 -0.00000 -0.00000 1.78269 A7 1.78443 0.00000 0.00000 -0.00000 -0.00000 1.78443 A8 1.95915 0.00000 0.00000 -0.00000 -0.00000 1.95915 A9 2.01394 -0.00000 0.00000 0.00000 0.00000 2.01394 A10 2.12032 -0.00000 0.00000 -0.00000 -0.00000 2.12032 A11 2.14890 0.00000 0.00000 0.00000 0.00000 2.14890 A12 1.92785 0.00000 0.00000 0.00000 0.00000 1.92785 A13 2.13772 -0.00000 0.00000 -0.00000 -0.00000 2.13772 A14 2.21756 0.00000 0.00000 0.00000 0.00000 2.21756 A15 1.97336 0.00000 0.00000 0.00000 0.00000 1.97336 A16 1.88252 -0.00000 0.00000 -0.00000 -0.00000 1.88252 A17 1.88178 -0.00000 0.00000 0.00000 0.00000 1.88178 A18 1.92858 -0.00000 0.00000 -0.00000 -0.00000 1.92858 A19 1.89594 -0.00000 0.00000 0.00000 0.00000 1.89594 A20 1.90001 0.00000 0.00000 -0.00000 -0.00000 1.90001 A21 1.91750 0.00000 0.00000 0.00000 0.00000 1.91750 A22 1.92777 0.00000 0.00000 0.00000 0.00000 1.92777 A23 1.86460 -0.00000 0.00000 0.00000 0.00000 1.86460 A24 1.90196 -0.00000 0.00000 -0.00000 -0.00000 1.90196 A25 1.93874 0.00000 0.00000 -0.00000 -0.00000 1.93874 A26 1.91326 0.00000 0.00000 0.00000 0.00000 1.91326 A27 1.93988 0.00000 0.00000 -0.00000 -0.00000 1.93988 A28 1.91813 -0.00000 0.00000 -0.00000 -0.00000 1.91813 A29 1.87935 -0.00000 0.00000 0.00000 0.00000 1.87935 A30 1.91655 0.00000 0.00000 0.00000 0.00000 1.91655 A31 1.91307 -0.00000 0.00000 0.00000 0.00000 1.91307 A32 1.89601 0.00000 0.00000 0.00000 0.00000 1.89601 A33 1.91589 -0.00000 0.00000 0.00000 0.00000 1.91589 A34 1.92905 0.00000 0.00000 -0.00000 -0.00000 1.92905 A35 1.92775 -0.00000 0.00000 -0.00000 -0.00000 1.92775 A36 1.89987 -0.00000 0.00000 0.00000 0.00000 1.89987 A37 1.89542 0.00000 0.00000 -0.00000 -0.00000 1.89542 A38 1.89522 -0.00000 0.00000 0.00000 0.00000 1.89522 A39 1.98525 -0.00000 0.00000 0.00000 0.00000 1.98525 A40 2.14614 0.00000 0.00000 0.00000 0.00000 2.14614 A41 2.15178 0.00000 0.00000 -0.00000 -0.00000 2.15178 A42 1.92914 0.00000 0.00000 -0.00000 -0.00000 1.92914 A43 2.10859 -0.00000 0.00000 0.00000 0.00000 2.10859 A44 2.24521 -0.00000 0.00000 -0.00000 -0.00000 2.24521 A45 1.98991 -0.00000 0.00000 0.00000 0.00000 1.98991 A46 2.08527 -0.00000 0.00000 0.00000 0.00000 2.08527 A47 2.20796 0.00000 0.00000 -0.00000 -0.00000 2.20796 A48 2.11620 -0.00000 0.00000 -0.00000 -0.00000 2.11620 A49 2.09149 -0.00000 0.00000 -0.00000 -0.00000 2.09149 A50 2.07549 0.00000 0.00000 0.00000 0.00000 2.07549 A51 2.10841 0.00000 0.00000 -0.00000 -0.00000 2.10840 A52 2.09659 -0.00000 0.00000 -0.00000 -0.00000 2.09659 A53 2.07806 -0.00000 0.00000 0.00000 0.00000 2.07806 A54 2.09106 -0.00000 0.00000 -0.00000 -0.00000 2.09106 A55 2.10181 0.00000 0.00000 0.00000 0.00000 2.10181 A56 2.09028 -0.00000 0.00000 0.00000 0.00000 2.09028 A57 2.09400 0.00000 0.00000 -0.00000 -0.00000 2.09400 A58 2.09695 0.00000 0.00000 -0.00000 -0.00000 2.09695 A59 2.09222 -0.00000 0.00000 0.00000 0.00000 2.09223 A60 2.09169 -0.00000 0.00000 -0.00000 -0.00000 2.09169 A61 2.09049 -0.00000 0.00000 -0.00000 -0.00000 2.09049 A62 2.10100 0.00000 0.00000 0.00000 0.00000 2.10100 A63 2.10747 0.00000 0.00000 -0.00000 -0.00000 2.10747 A64 2.08015 -0.00000 0.00000 -0.00000 -0.00000 2.08015 A65 2.09555 -0.00000 0.00000 0.00000 0.00000 2.09555 A66 2.10180 0.00000 0.00000 0.00000 0.00000 2.10181 A67 2.13590 -0.00000 0.00000 -0.00000 -0.00000 2.13590 A68 2.04547 0.00000 0.00000 -0.00000 -0.00000 2.04547 A69 2.08975 -0.00000 0.00000 0.00000 0.00000 2.08975 A70 2.08893 0.00000 0.00000 -0.00000 -0.00000 2.08893 A71 2.10449 -0.00000 0.00000 0.00000 0.00000 2.10449 A72 2.07042 0.00000 0.00000 0.00000 0.00000 2.07042 A73 2.07429 0.00000 0.00000 0.00000 0.00000 2.07429 A74 2.13847 -0.00000 0.00000 -0.00000 -0.00000 2.13847 A75 2.06400 -0.00000 0.00000 0.00000 0.00000 2.06400 A76 2.09697 0.00000 0.00000 -0.00000 -0.00000 2.09697 A77 2.12219 0.00000 0.00000 0.00000 0.00000 2.12219 A78 2.07743 0.00000 0.00000 -0.00000 -0.00000 2.07743 A79 2.12314 -0.00000 0.00000 0.00000 0.00000 2.12314 A80 2.08261 0.00000 0.00000 0.00000 0.00000 2.08261 A81 2.07537 -0.00000 0.00000 -0.00000 -0.00000 2.07537 A82 2.05636 -0.00000 0.00000 -0.00000 -0.00000 2.05636 A83 2.15123 0.00000 0.00000 0.00000 0.00000 2.15123 A84 3.14006 -0.00000 0.00000 0.00000 0.00000 3.14006 A85 3.14322 0.00000 0.00000 0.00000 0.00000 3.14322 D1 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00010 D2 3.13485 0.00000 0.00000 0.00001 0.00001 3.13486 D3 0.00582 -0.00000 0.00000 -0.00000 -0.00000 0.00582 D4 -3.11403 -0.00000 0.00000 0.00001 0.00001 -3.11402 D5 1.19292 -0.00000 0.00000 0.00000 0.00000 1.19293 D6 -0.90578 0.00000 0.00000 0.00000 0.00000 -0.90578 D7 -2.98556 -0.00000 0.00000 0.00000 0.00000 -2.98556 D8 0.00637 0.00000 0.00000 0.00000 0.00000 0.00637 D9 3.07665 0.00000 0.00000 -0.00000 -0.00000 3.07665 D10 -0.00848 -0.00000 0.00000 -0.00000 -0.00000 -0.00848 D11 -3.13962 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0.00000 -0.00302 D121 3.11986 -0.00000 0.00000 -0.00000 -0.00000 3.11986 D122 0.00151 -0.00000 0.00000 0.00000 0.00000 0.00151 D123 -0.01739 -0.00000 0.00000 -0.00000 -0.00000 -0.01739 D124 -3.13574 -0.00000 0.00000 0.00000 0.00000 -3.13574 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000340 0.000006 NO RMS Displacement 0.000054 0.000004 NO Predicted change in Energy=-3.232472D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901135 8.086302 6.690735 2 9 0 -1.728380 11.014362 3.034121 3 9 0 2.309261 9.219974 -0.088443 4 8 0 1.183034 8.321569 4.465795 5 7 0 1.082079 11.276545 4.991516 6 7 0 2.353279 11.065692 5.388074 7 7 0 2.189067 12.999865 4.228918 8 7 0 -0.473186 7.322523 6.508621 9 7 0 3.562738 4.012955 12.045121 10 6 0 2.973013 12.125823 4.907904 11 6 0 1.006428 12.426909 4.299488 12 6 0 0.044175 10.308587 5.234527 13 6 0 0.064053 9.132850 4.228537 14 6 0 -1.251558 8.307405 4.386436 15 6 0 -1.243508 7.077565 3.477983 16 6 0 -1.419502 7.883113 5.814504 17 6 0 -2.169774 7.365919 8.062217 18 6 0 -0.873560 7.026033 7.791392 19 6 0 2.812847 4.525943 11.325762 20 6 0 0.072010 6.389149 8.713278 21 6 0 -0.186682 6.321834 10.085624 22 6 0 0.705765 5.710560 10.944448 23 6 0 1.886731 5.156803 10.440903 24 6 0 2.159009 5.224904 9.072400 25 6 0 1.257236 5.835840 8.221079 26 6 0 0.181206 9.636757 2.802574 27 6 0 1.215645 9.197587 1.983117 28 6 0 1.303600 9.659277 0.682839 29 6 0 0.394451 10.553046 0.148341 30 6 0 -0.638783 11.002660 0.958323 31 6 0 -0.723227 10.538849 2.255417 32 1 0 4.028585 12.277163 5.059667 33 1 0 0.081339 12.794394 3.887273 34 1 0 1.035058 7.887703 5.321173 35 1 0 -2.084289 8.956752 4.115780 36 1 0 -2.728227 7.215806 8.969682 37 1 0 -1.085632 6.765007 10.490657 38 1 0 0.501126 5.664563 12.004146 39 1 0 3.072514 4.797496 8.685217 40 1 0 1.460647 5.884034 7.161709 41 1 0 1.945509 8.504589 2.369612 42 1 0 0.500694 10.889598 -0.871964 43 1 0 -1.373832 11.707978 0.599929 44 1 0 -0.910539 10.826661 5.195701 45 1 0 0.187944 9.910933 6.236567 46 1 0 -0.383952 6.452752 3.711925 47 1 0 -2.151485 6.493575 3.618066 48 1 0 -1.181150 7.376811 2.433264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829050 0.000000 3 F 8.625004 5.410432 0.000000 4 O 4.656838 4.216297 4.776673 0.000000 5 N 5.378754 3.434940 5.616178 3.003075 0.000000 6 N 6.179204 4.712077 5.779347 3.122544 1.348209 7 N 7.490915 4.551500 5.739480 4.791103 2.185591 8 N 2.551756 5.222772 7.406996 2.813236 4.511624 9 N 9.329697 12.578305 13.263018 9.037330 10.424335 10 C 7.348594 5.181650 5.817905 4.227509 2.074583 11 C 6.310941 3.328005 5.588895 4.112501 1.344605 12 C 3.966603 2.912363 5.886400 2.415821 1.439876 13 C 3.993748 2.859988 4.866711 1.402351 2.492778 14 C 2.842496 3.063288 5.791093 2.435926 3.824628 15 C 3.753273 3.991302 5.470967 2.900245 5.032949 16 C 1.733293 4.198888 7.108843 2.963857 4.295416 17 C 1.713126 6.227978 9.483277 5.008876 5.941107 18 C 2.539030 6.266508 8.776989 4.119173 5.452586 19 C 8.173690 11.466195 12.351988 8.007634 9.417476 20 C 3.976254 7.542335 9.512579 4.796846 6.225624 21 C 4.691147 8.609317 10.869249 6.120256 7.218646 22 C 6.062008 9.829987 11.688108 7.001292 8.158382 23 C 6.750509 10.111402 11.294026 6.798003 8.233743 24 C 6.282115 9.224447 9.995209 5.635838 7.378059 25 C 4.969766 7.914261 9.033674 4.504054 6.329457 26 C 5.198321 2.365994 3.613904 2.345141 2.879574 27 C 6.351732 3.615600 2.342618 2.632900 3.659286 28 C 7.499924 4.069114 1.341349 4.014319 4.607529 29 C 7.729724 3.612056 2.345132 4.923592 4.944960 30 C 6.817913 2.344418 3.600646 4.775942 4.393521 31 C 5.516368 1.357507 4.053282 3.665506 3.359995 32 H 8.261036 6.232187 6.229408 4.908826 3.112520 33 H 6.238644 2.677959 5.791928 4.642691 2.127133 34 H 4.172380 4.758487 5.715111 0.970468 3.405163 35 H 2.838189 2.351684 6.086712 3.346845 4.021721 36 H 2.445661 7.117557 10.556638 6.066768 6.843526 37 H 4.413759 8.606397 11.378468 6.623345 7.435960 38 H 6.758145 10.679532 12.733460 8.021933 9.000490 39 H 7.104835 9.676409 9.854846 5.813153 7.719025 40 H 4.908863 7.316224 8.025792 3.645078 5.825137 41 H 6.506691 4.498666 2.585754 2.238046 3.911986 42 H 8.753590 4.499093 2.583111 5.962552 5.904924 43 H 7.248939 2.555797 4.497688 5.740231 5.050116 44 H 3.702319 2.318733 6.393022 3.345339 2.052952 45 H 3.616346 3.891723 6.706949 2.579130 2.052930 46 H 4.228239 4.803665 5.417907 2.552693 5.201498 47 H 3.541194 4.577940 6.408566 3.896052 5.934569 48 H 4.646266 3.727233 4.683933 3.257778 5.184090 6 7 8 9 10 6 N 0.000000 7 N 2.260892 0.000000 8 N 4.822432 6.672095 0.000000 9 N 9.773442 11.989352 7.608860 0.000000 10 C 1.318526 1.356297 6.124563 10.821565 0.000000 11 C 2.202711 1.316014 5.755370 11.718540 2.080451 12 C 2.434902 3.585358 3.287485 9.919650 3.462242 13 C 3.212625 4.412424 2.960523 9.977630 4.228649 14 C 4.648255 5.820816 2.465669 10.013751 5.718326 15 C 5.700042 6.886226 3.136586 10.290174 6.731168 16 C 4.954243 6.458870 1.300605 8.866873 6.173872 17 C 6.426303 8.089192 2.300859 7.743875 7.684701 18 C 5.701515 7.599841 1.376120 6.844969 7.008458 19 C 8.845093 11.070757 6.467126 1.158867 9.948504 20 C 6.175048 8.263957 2.455389 5.378909 7.470349 21 C 7.143008 9.194633 3.725373 4.819617 8.395162 22 C 7.890820 10.021601 4.864659 3.500806 9.095926 23 C 7.788691 10.009684 5.071724 2.586678 8.964447 24 C 6.908459 9.160253 4.231006 3.503762 8.101130 25 C 6.048022 8.254024 2.852560 4.823023 7.313337 26 C 3.666683 4.168508 4.417997 11.335193 4.292091 27 C 4.046944 4.522000 5.181526 11.559982 4.496364 28 C 5.021858 4.951591 6.523582 12.887440 5.169329 29 C 5.617349 5.085142 7.186253 13.940739 5.637025 30 C 5.345942 4.762599 6.661580 13.763206 5.468615 31 C 4.422215 4.293339 5.338260 12.521785 4.818336 32 H 2.093362 2.143891 6.849370 10.831007 1.077111 33 H 3.225294 2.145101 6.092646 12.481358 3.138543 34 H 3.441191 5.353406 2.001065 8.161759 4.678474 35 H 5.075270 5.883973 3.315425 10.918081 6.020530 36 H 7.312404 8.950418 3.339673 7.700183 8.550465 37 H 7.507220 9.423719 4.067250 5.621165 8.739455 38 H 8.739283 10.821736 5.822277 3.478931 9.910336 39 H 7.118900 9.376457 4.866756 3.484936 8.245142 40 H 5.549067 7.730906 2.497095 5.636262 6.806380 41 H 3.979527 4.870713 4.937486 10.789147 4.540047 42 H 6.530784 5.772592 8.255029 14.950432 6.406831 43 H 6.101657 5.247169 7.413233 14.648397 6.134191 44 H 3.278208 3.907050 3.767495 10.646659 4.105194 45 H 2.596552 4.192451 2.685326 8.939502 3.798379 46 H 5.619708 7.053538 2.930183 9.537879 6.699501 47 H 6.658084 7.845084 3.443712 10.479556 7.723107 48 H 5.901773 6.797166 4.136749 11.234224 6.777465 11 12 13 14 15 11 C 0.000000 12 C 2.507492 0.000000 13 C 3.426941 1.547503 0.000000 14 C 4.698550 2.530397 1.561130 0.000000 15 C 5.861106 3.896547 2.548969 1.529006 0.000000 16 C 5.369031 2.891651 2.505607 1.499202 2.477743 17 C 7.061162 4.642919 4.775890 3.903957 4.685757 18 C 6.700538 4.260863 4.244023 3.657666 4.329551 19 C 10.726459 8.843509 8.896632 8.886680 9.195239 20 C 7.537189 5.240656 5.257457 4.914580 5.441766 21 C 8.495576 6.283361 6.501549 6.128392 6.734161 22 C 9.452789 7.360893 7.564874 7.319988 7.836866 23 C 9.557528 7.552631 7.597670 7.512104 7.872101 24 C 8.716536 6.711604 6.566878 6.564452 6.804923 25 C 7.673588 5.513299 5.313600 5.206454 5.503867 26 C 3.272108 2.526763 1.516911 2.515674 3.005903 27 C 3.979681 3.630197 2.524335 3.557451 3.574430 28 C 4.563797 4.767139 3.792832 4.698194 4.578845 29 C 4.595422 5.104091 4.332911 5.070868 5.084131 30 C 3.987303 4.385669 3.832032 4.403618 4.703270 31 C 3.276386 3.084967 2.547517 3.130450 3.707539 32 H 3.119892 4.447628 5.127864 6.640191 7.571823 33 H 1.077384 2.827669 3.677453 4.707318 5.882590 34 H 4.652854 2.617257 1.920181 2.505693 3.040647 35 H 4.650620 2.758516 2.158495 1.090113 2.155236 36 H 7.931832 5.585955 5.826692 4.937437 5.690542 37 H 8.646642 6.438969 6.792835 6.298256 7.021411 38 H 10.263839 8.222135 8.525265 8.251425 8.816789 39 H 9.039428 7.172881 6.907107 7.035380 7.137369 40 H 7.155964 5.029621 4.594428 4.575032 4.723008 41 H 4.471117 3.882940 2.718491 3.785195 3.665339 42 H 5.418764 6.151033 5.412202 6.114645 6.041181 43 H 4.457492 5.044654 4.676066 5.090824 5.453522 44 H 2.653065 1.086915 2.180419 2.667930 4.137287 45 H 3.279073 1.087603 2.157068 2.840150 4.205570 46 H 6.161894 4.167622 2.765958 2.155793 1.088097 47 H 6.755827 4.689156 3.499580 2.165697 1.088619 48 H 5.811349 4.236013 2.803072 2.164681 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.425410 0.000000 18 C 2.222774 1.367128 0.000000 19 C 7.717339 6.598689 5.686107 0.000000 20 C 3.586004 2.530525 1.466151 4.220047 0.000000 21 C 4.711677 3.019427 2.496236 3.709493 1.398137 22 C 5.962639 4.395019 3.763841 2.447144 2.416661 23 C 6.306148 5.195534 4.258302 1.427813 2.792235 24 C 5.521385 4.933840 3.752535 2.448201 2.416609 25 C 4.140997 3.756432 2.478202 3.711443 1.397559 26 C 3.835265 6.192549 5.728588 10.280598 6.745021 27 C 4.832325 7.195243 6.543431 10.566945 7.381754 28 C 6.074868 8.472251 7.887048 11.912210 8.757767 29 C 6.521071 8.908561 8.512573 12.927078 9.528911 30 C 5.824396 8.126200 7.909457 12.702181 9.051466 31 C 4.494978 6.773397 6.558163 11.442465 7.717278 32 H 7.039823 8.459035 7.685553 10.041085 7.979478 33 H 5.485200 7.208745 7.030502 11.452490 8.019823 34 H 2.503649 4.249297 3.238407 7.107534 3.831383 35 H 2.116673 4.255869 4.324773 9.777415 5.690272 36 H 3.480404 1.076056 2.205486 6.594693 2.930944 37 H 4.819547 2.726496 2.720136 4.572630 2.154178 38 H 6.849996 5.056394 4.635802 2.664717 3.396907 39 H 6.159564 5.870818 4.619178 2.667141 3.396641 40 H 3.755866 4.023289 2.673796 4.583906 2.142620 41 H 4.855596 7.116030 6.287208 9.838421 6.944579 42 H 7.578585 9.968315 9.584855 13.950866 10.597861 43 H 6.467107 8.670221 8.595814 13.570313 9.808508 44 H 3.050645 4.666832 4.602581 9.546742 5.747196 45 H 2.621846 3.920323 3.444841 7.860544 4.307030 46 H 2.745748 4.790415 4.148544 8.479541 5.022497 47 H 2.700177 4.528996 4.396960 9.376819 5.560218 48 H 3.427234 5.715121 5.378400 10.156573 6.479541 21 22 23 24 25 21 C 0.000000 22 C 1.381194 0.000000 23 C 2.404696 1.398172 0.000000 24 C 2.780673 2.419161 1.396987 0.000000 25 C 2.407825 2.781466 2.405197 1.382456 0.000000 26 C 8.010423 9.054297 9.017920 7.917504 6.705595 27 C 8.711320 9.629371 9.397469 8.181080 7.086271 28 C 10.088202 11.011375 10.762533 9.527860 8.452566 29 C 10.816212 11.836490 11.716789 10.542371 9.389649 30 C 10.267528 11.381424 11.422416 10.346417 9.112548 31 C 8.909727 10.042592 10.138070 9.111342 7.850455 32 H 8.859721 9.422953 9.178494 8.326566 7.691914 33 H 8.965791 10.018698 10.224592 9.407413 8.281671 34 H 5.161839 6.039007 5.864707 4.735553 3.559347 35 H 6.795788 8.059334 8.379486 7.516671 6.144864 36 H 2.916155 4.237660 5.263252 5.278192 4.283530 37 H 1.081002 2.127649 3.379903 3.861485 3.391662 38 H 2.141451 1.080256 2.149756 3.396618 3.861689 39 H 3.860972 3.396956 2.148863 1.080315 2.142152 40 H 3.384470 3.861225 3.385783 2.138435 1.079798 41 H 8.297439 9.103372 8.738242 7.465205 6.468045 42 H 11.891412 12.903180 12.758016 11.564131 10.430544 43 H 10.972614 12.136837 12.263520 11.238059 9.974289 44 H 6.687957 7.863524 8.214873 7.471987 6.225789 45 H 5.276099 6.330515 6.569937 5.821161 4.657044 46 H 6.378095 7.351715 7.219046 6.058791 4.838031 47 H 6.761601 7.902713 8.040227 7.066799 5.765390 48 H 7.788488 8.875645 8.857912 7.737279 6.466770 26 27 28 29 30 26 C 0.000000 27 C 1.390842 0.000000 28 C 2.398656 1.382612 0.000000 29 C 2.816027 2.424465 1.382412 0.000000 30 C 2.437074 2.783414 2.377692 1.387731 0.000000 31 C 1.389658 2.373258 2.711950 2.385199 1.380110 32 H 5.183487 5.182815 5.782343 6.348278 6.342689 33 H 3.340242 4.224864 4.646641 4.370503 3.508224 34 H 3.183017 3.590408 4.972397 5.854282 5.615974 35 H 2.705437 3.936473 4.874056 4.942963 4.030480 36 H 7.235955 8.263999 9.534042 9.935006 9.104280 37 H 8.304123 9.142842 10.501358 11.113208 10.441397 38 H 10.027443 10.649592 12.032194 12.824537 12.320912 39 H 8.147613 8.229636 9.529114 10.638450 10.582187 40 H 5.892534 6.152842 7.500191 8.492571 8.312035 41 H 2.140566 1.078112 2.142557 3.396468 3.861432 42 H 3.895370 3.394929 2.139103 1.079619 2.158967 43 H 3.399962 3.862728 3.372343 2.159775 1.079916 44 H 2.887012 4.182730 5.160534 5.220508 4.249729 45 H 3.444928 4.433606 5.670265 6.125475 5.452999 46 H 3.359198 3.616851 4.722816 5.487937 5.324371 47 H 3.998259 4.617608 5.529452 5.916087 5.449252 48 H 2.664538 3.043433 3.801003 4.218040 3.951758 31 32 33 34 35 31 C 0.000000 32 H 5.784918 0.000000 33 H 2.897890 4.150035 0.000000 34 H 4.418031 5.319488 5.200121 0.000000 35 H 2.795796 7.020205 4.412443 3.510864 0.000000 36 H 7.755256 9.303766 8.052651 5.284447 5.196722 37 H 9.066002 9.275491 9.017760 5.699240 6.814698 38 H 10.967927 10.217398 10.811768 7.063254 8.930240 39 H 9.418764 8.366846 9.793762 5.001739 8.048092 40 H 7.106919 7.203123 7.770295 2.753794 5.593375 41 H 3.357589 5.080150 4.917403 3.149792 4.415069 42 H 3.376613 7.039573 5.143388 6.903033 5.941012 43 H 2.128565 7.028467 3.755590 6.533559 4.520531 44 H 2.960269 5.149505 2.562768 3.526834 2.457738 45 H 4.132077 4.662044 3.720872 2.376764 3.251345 46 H 4.351173 7.430387 6.361105 2.581154 3.053565 47 H 4.501219 8.586115 6.690164 3.872754 2.513857 48 H 3.199970 7.619238 5.749628 3.675950 2.478454 36 37 38 39 40 36 H 0.000000 37 H 2.283572 0.000000 38 H 4.695002 2.453452 0.000000 39 H 6.291084 4.941750 4.287089 0.000000 40 H 4.752794 4.282703 4.941462 2.469769 0.000000 41 H 8.189365 8.841117 10.147721 7.409423 5.483301 42 H 10.990026 12.191712 13.895869 11.621862 9.514046 43 H 9.595143 11.060855 13.042028 11.528080 9.220062 44 H 5.530389 6.675646 8.659964 8.024478 5.823853 45 H 4.820549 5.442071 7.169011 6.361122 4.323375 46 H 5.807055 6.822101 8.376487 6.278588 3.953099 47 H 5.430843 6.960045 8.834588 7.472809 5.096709 48 H 6.718938 8.081151 9.867300 7.989583 5.618332 41 42 43 44 45 41 H 0.000000 42 H 4.275929 0.000000 43 H 4.940800 2.519933 0.000000 44 H 4.640669 6.229935 4.702391 0.000000 45 H 4.474391 7.182395 6.118839 1.768791 0.000000 46 H 3.382045 6.440515 6.187227 4.648652 4.319711 47 H 4.731614 6.820516 6.074857 4.775407 4.899777 48 H 3.324445 5.108112 4.707149 4.427838 4.770881 46 47 48 46 H 0.000000 47 H 1.770494 0.000000 48 H 1.767592 1.767883 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393430 0.0703517 0.0656440 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.7057759260 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.6659533706 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65150.chk" B after Tr= 0.000038 0.000016 -0.000023 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= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 2237 2106. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2322 102. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54787844 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 -0.000000405 0.000000594 -0.000000571 2 9 0.000000958 0.000001086 0.000000272 3 9 0.000001040 0.000000747 0.000000425 4 8 0.000000135 0.000000030 0.000000131 5 7 0.000000892 -0.000000153 0.000000776 6 7 0.000000463 -0.000000282 0.000000817 7 7 0.000001563 -0.000000076 0.000001348 8 7 -0.000000655 0.000000063 -0.000000421 9 7 -0.000002230 -0.000002201 -0.000000627 10 6 0.000001038 -0.000000662 0.000001216 11 6 0.000000978 -0.000000129 0.000001041 12 6 0.000000469 0.000000050 0.000000345 13 6 0.000000246 0.000000405 0.000000028 14 6 0.000000134 0.000000558 -0.000000302 15 6 0.000000007 0.000000887 -0.000000537 16 6 0.000000146 0.000000173 -0.000000231 17 6 -0.000000746 -0.000000029 -0.000000622 18 6 -0.000000577 -0.000000149 -0.000000748 19 6 -0.000001728 -0.000002009 -0.000000429 20 6 -0.000000972 -0.000000718 -0.000000476 21 6 -0.000001203 -0.000000964 -0.000000596 22 6 -0.000001442 -0.000001403 -0.000000668 23 6 -0.000001675 -0.000001458 -0.000000560 24 6 -0.000001344 -0.000001247 -0.000000304 25 6 -0.000001162 -0.000000770 -0.000000488 26 6 0.000000676 0.000000566 0.000000297 27 6 0.000000754 0.000000542 0.000000227 28 6 0.000000879 0.000000874 0.000000547 29 6 0.000001398 0.000001139 0.000000398 30 6 0.000001328 0.000001251 0.000000344 31 6 0.000000947 0.000001011 0.000000352 32 1 0.000000986 -0.000000785 0.000001378 33 1 0.000001194 0.000000474 0.000000863 34 1 -0.000000153 -0.000000165 -0.000000051 35 1 0.000000261 0.000000953 -0.000000292 36 1 -0.000000898 -0.000000014 -0.000000742 37 1 -0.000001229 -0.000000822 -0.000000604 38 1 -0.000001699 -0.000001542 -0.000000639 39 1 -0.000001405 -0.000001369 -0.000000417 40 1 -0.000000897 -0.000000631 -0.000000401 41 1 0.000000449 0.000000314 0.000000208 42 1 0.000001521 0.000001385 0.000000581 43 1 0.000001504 0.000001529 0.000000457 44 1 0.000000543 0.000000432 0.000000334 45 1 0.000000279 -0.000000144 0.000000242 46 1 -0.000000274 0.000000591 -0.000000576 47 1 -0.000000253 0.000000997 -0.000000831 48 1 0.000000161 0.000001068 -0.000000492 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002230 RMS 0.000000863 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 0.000000066 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 83 DE= 2.91D-11 DEPred=-3.23D-11 R=-9.00D-01 Trust test=-9.00D-01 RLast= 1.53D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 ITU= -1 0 0 Eigenvalues --- 0.00153 0.00177 0.00302 0.00372 0.00695 Eigenvalues --- 0.00868 0.01134 0.01364 0.01699 0.01766 Eigenvalues --- 0.01837 0.01870 0.01940 0.02112 0.02125 Eigenvalues --- 0.02183 0.02193 0.02221 0.02230 0.02236 Eigenvalues --- 0.02246 0.02257 0.02267 0.02281 0.02292 Eigenvalues --- 0.02305 0.02311 0.02318 0.02335 0.02398 Eigenvalues --- 0.02501 0.02591 0.02657 0.03778 0.04556 Eigenvalues --- 0.04935 0.05020 0.05396 0.05455 0.05599 Eigenvalues --- 0.05706 0.05997 0.06452 0.06742 0.07255 Eigenvalues --- 0.07675 0.08151 0.08378 0.09533 0.12789 Eigenvalues --- 0.15480 0.15597 0.15873 0.15927 0.15992 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16016 Eigenvalues --- 0.16032 0.16118 0.16226 0.16696 0.17157 Eigenvalues --- 0.19035 0.19608 0.20938 0.22059 0.22245 Eigenvalues --- 0.22687 0.23015 0.23133 0.23761 0.24094 Eigenvalues --- 0.24468 0.24640 0.24891 0.25004 0.25010 Eigenvalues --- 0.25524 0.25806 0.26034 0.26272 0.27355 Eigenvalues --- 0.29681 0.29854 0.30612 0.30990 0.32499 Eigenvalues --- 0.33747 0.34613 0.34768 0.34988 0.35049 Eigenvalues --- 0.35133 0.35295 0.35503 0.35876 0.35953 Eigenvalues --- 0.35992 0.36024 0.36036 0.36057 0.36188 Eigenvalues --- 0.36493 0.36540 0.36677 0.37338 0.38230 Eigenvalues --- 0.39249 0.41393 0.41665 0.42906 0.43055 Eigenvalues --- 0.43474 0.44223 0.46128 0.46399 0.47160 Eigenvalues --- 0.47260 0.47532 0.47984 0.48309 0.48601 Eigenvalues --- 0.48834 0.50184 0.50856 0.52485 0.52828 Eigenvalues --- 0.53080 0.53827 0.54830 0.56137 0.60776 Eigenvalues --- 0.64772 0.68743 1.29172 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 83 82 81 80 79 78 77 76 75 74 RFO step: Lambda=-9.64843608D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.43345 0.56655 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003056 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27545 0.00000 0.00000 0.00000 0.00000 3.27545 R2 3.23734 -0.00000 -0.00000 -0.00000 -0.00000 3.23734 R3 2.56532 0.00000 -0.00000 -0.00000 -0.00000 2.56532 R4 2.53478 0.00000 0.00000 0.00000 0.00000 2.53478 R5 2.65006 0.00000 0.00000 0.00000 0.00000 2.65006 R6 1.83392 0.00000 -0.00000 0.00000 -0.00000 1.83392 R7 2.54775 -0.00000 -0.00000 0.00000 0.00000 2.54775 R8 2.54093 -0.00000 -0.00000 -0.00000 -0.00000 2.54093 R9 2.72097 0.00000 0.00000 0.00000 0.00000 2.72097 R10 2.49165 -0.00000 -0.00000 -0.00000 -0.00000 2.49165 R11 2.56303 -0.00000 -0.00000 -0.00000 -0.00000 2.56303 R12 2.48691 0.00000 0.00000 0.00000 0.00000 2.48691 R13 2.45779 -0.00000 -0.00000 -0.00000 -0.00000 2.45779 R14 2.60049 -0.00000 0.00000 -0.00000 0.00000 2.60049 R15 2.18994 -0.00000 -0.00000 -0.00000 -0.00000 2.18994 R16 2.03545 0.00000 0.00000 -0.00000 0.00000 2.03545 R17 2.03596 0.00000 0.00000 0.00000 0.00000 2.03596 R18 2.92436 -0.00000 -0.00000 -0.00000 -0.00000 2.92436 R19 2.05397 0.00000 0.00000 0.00000 0.00000 2.05397 R20 2.05527 -0.00000 -0.00000 -0.00000 -0.00000 2.05527 R21 2.95011 -0.00000 -0.00000 -0.00000 -0.00000 2.95011 R22 2.86655 -0.00000 -0.00000 -0.00000 -0.00000 2.86655 R23 2.88940 -0.00000 0.00000 -0.00000 0.00000 2.88940 R24 2.83308 0.00000 0.00000 0.00000 0.00000 2.83308 R25 2.06002 0.00000 0.00000 0.00000 0.00000 2.06002 R26 2.05621 -0.00000 -0.00000 -0.00000 -0.00000 2.05621 R27 2.05719 0.00000 0.00000 0.00000 0.00000 2.05719 R28 2.05700 0.00000 -0.00000 0.00000 -0.00000 2.05700 R29 2.58350 0.00000 0.00000 0.00000 0.00000 2.58350 R30 2.03345 0.00000 -0.00000 -0.00000 -0.00000 2.03345 R31 2.77062 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000192 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-4.124426D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901143 8.086295 6.690736 2 9 0 -1.728375 11.014372 3.034123 3 9 0 2.309246 9.219956 -0.088449 4 8 0 1.183028 8.321566 4.465794 5 7 0 1.082092 11.276540 4.991514 6 7 0 2.353289 11.065679 5.388077 7 7 0 2.189095 12.999848 4.228913 8 7 0 -0.473189 7.322531 6.508626 9 7 0 3.562751 4.012976 12.045122 10 6 0 2.973032 12.125804 4.907905 11 6 0 1.006451 12.426901 4.299482 12 6 0 0.044180 10.308589 5.234526 13 6 0 0.064050 9.132852 4.228538 14 6 0 -1.251564 8.307412 4.386441 15 6 0 -1.243523 7.077574 3.477986 16 6 0 -1.419506 7.883119 5.814508 17 6 0 -2.169782 7.365910 8.062216 18 6 0 -0.873565 7.026032 7.791394 19 6 0 2.812856 4.525959 11.325762 20 6 0 0.072008 6.389151 8.713279 21 6 0 -0.186709 6.321786 10.085618 22 6 0 0.705742 5.710517 10.944442 23 6 0 1.886737 5.156814 10.440904 24 6 0 2.159038 5.224964 9.072408 25 6 0 1.257261 5.835895 8.221087 26 6 0 0.181202 9.636756 2.802573 27 6 0 1.215636 9.197579 1.983114 28 6 0 1.303591 9.659266 0.682836 29 6 0 0.394445 10.553039 0.148338 30 6 0 -0.638784 11.002660 0.958322 31 6 0 -0.723227 10.538852 2.255417 32 1 0 4.028605 12.277137 5.059671 33 1 0 0.081366 12.794391 3.887263 34 1 0 1.035052 7.887702 5.321173 35 1 0 -2.084293 8.956764 4.115788 36 1 0 -2.728237 7.215792 8.969679 37 1 0 -1.085683 6.764914 10.490648 38 1 0 0.501083 5.664481 12.004134 39 1 0 3.072564 4.797598 8.685230 40 1 0 1.460691 5.884126 7.161723 41 1 0 1.945497 8.504577 2.369607 42 1 0 0.500687 10.889589 -0.871967 43 1 0 -1.373831 11.707982 0.599929 44 1 0 -0.910530 10.826670 5.195700 45 1 0 0.187948 9.910935 6.236566 46 1 0 -0.383968 6.452757 3.711922 47 1 0 -2.151501 6.493586 3.618072 48 1 0 -1.181170 7.376820 2.433267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829062 0.000000 3 F 8.625004 5.410432 0.000000 4 O 4.656841 4.216297 4.776673 0.000000 5 N 5.378771 3.434944 5.616180 3.003072 0.000000 6 N 6.179215 4.712082 5.779358 3.122543 1.348209 7 N 7.490934 4.551506 5.739481 4.791097 2.185591 8 N 2.551755 5.222772 7.406994 2.813235 4.511619 9 N 9.329699 12.578301 13.263011 9.037325 10.424318 10 C 7.348608 5.181657 5.817914 4.227506 2.074583 11 C 6.310963 3.328009 5.588891 4.112495 1.344604 12 C 3.966619 2.912363 5.886401 2.415820 1.439876 13 C 3.993754 2.859988 4.866710 1.402351 2.492778 14 C 2.842495 3.063290 5.791092 2.435926 3.824628 15 C 3.753264 3.991301 5.470962 2.900246 5.032948 16 C 1.733293 4.198891 7.108842 2.963857 4.295418 17 C 1.713126 6.227988 9.483276 5.008879 5.941121 18 C 2.539030 6.266513 8.776988 4.119175 5.452590 19 C 8.173692 11.466192 12.351982 8.007630 9.417462 20 C 3.976254 7.542338 9.512577 4.796845 6.225622 21 C 4.691148 8.609337 10.869261 6.120272 7.218679 22 C 6.062009 9.830003 11.688117 7.001304 8.158406 23 C 6.750511 10.111400 11.294021 6.798000 8.233732 24 C 6.282118 9.224430 9.995191 5.635817 7.378013 25 C 4.969768 7.914244 9.033656 4.504032 6.329411 26 C 5.198326 2.365994 3.613904 2.345141 2.879576 27 C 6.351734 3.615600 2.342618 2.632899 3.659287 28 C 7.499926 4.069113 1.341349 4.014318 4.607532 29 C 7.729728 3.612056 2.345132 4.923592 4.944964 30 C 6.817919 2.344418 3.600646 4.775942 4.393525 31 C 5.516376 1.357507 4.053282 3.665506 3.359998 32 H 8.261049 6.232194 6.229421 4.908823 3.112520 33 H 6.238669 2.677961 5.791919 4.642685 2.127133 34 H 4.172382 4.758486 5.715110 0.970468 3.405159 35 H 2.838189 2.351687 6.086713 3.346845 4.021722 36 H 2.445660 7.117567 10.556638 6.066771 6.843542 37 H 4.413759 8.606434 11.378492 6.623374 7.436026 38 H 6.758145 10.679556 12.733477 8.021953 9.000534 39 H 7.104837 9.676380 9.854814 5.813118 7.718951 40 H 4.908866 7.316191 8.025759 3.645030 5.825055 41 H 6.506691 4.498666 2.585754 2.238046 3.911987 42 H 8.753593 4.499093 2.583111 5.962552 5.904929 43 H 7.248946 2.555797 4.497688 5.740231 5.050121 44 H 3.702341 2.318732 6.393022 3.345339 2.052953 45 H 3.616361 3.891723 6.706950 2.579131 2.052930 46 H 4.228232 4.803663 5.417898 2.552693 5.201496 47 H 3.541178 4.577941 6.408562 3.896053 5.934569 48 H 4.646257 3.727230 4.683931 3.257781 5.184090 6 7 8 9 10 6 N 0.000000 7 N 2.260892 0.000000 8 N 4.822423 6.672089 0.000000 9 N 9.773416 11.989326 7.608861 0.000000 10 C 1.318526 1.356297 6.124555 10.821534 0.000000 11 C 2.202711 1.316014 5.755366 11.718521 2.080451 12 C 2.434902 3.585358 3.287482 9.919642 3.462243 13 C 3.212626 4.412423 2.960522 9.977626 4.228649 14 C 4.648255 5.820816 2.465670 10.013751 5.718326 15 C 5.700043 6.886225 3.136590 10.290182 6.731169 16 C 4.954242 6.458872 1.300605 8.866873 6.173872 17 C 6.426312 8.089208 2.300859 7.743877 7.684712 18 C 5.701514 7.599844 1.376120 6.844970 7.008458 19 C 8.845069 11.070734 6.467126 1.158867 9.948477 20 C 6.175041 8.263953 2.455389 5.378910 7.470341 21 C 7.143039 9.194670 3.725377 4.819617 8.395195 22 C 7.890840 10.021628 4.864662 3.500806 9.095949 23 C 7.788672 10.009667 5.071725 2.586678 8.964425 24 C 6.908399 9.160195 4.231003 3.503762 8.101065 25 C 6.047964 8.253969 2.852555 4.823024 7.313275 26 C 3.666689 4.168509 4.417996 11.335188 4.292097 27 C 4.046952 4.522000 5.181524 11.559976 4.496370 28 C 5.021868 4.951593 6.523581 12.887434 5.169338 29 C 5.617360 5.085148 7.186253 13.940733 5.637036 30 C 5.345952 4.762607 6.661579 13.763201 5.468626 31 C 4.422223 4.293344 5.338260 12.521780 4.818344 32 H 2.093362 2.143891 6.849360 10.830970 1.077111 33 H 3.225294 2.145101 6.092645 12.481344 3.138543 34 H 3.441186 5.353399 2.001063 8.161756 4.678468 35 H 5.075271 5.883976 3.315425 10.918080 6.020531 36 H 7.312415 8.950437 3.339673 7.700189 8.550479 37 H 7.507286 9.423795 4.067258 5.621164 8.739527 38 H 8.739326 10.821787 5.822281 3.478931 9.910383 39 H 7.118807 9.376364 4.866751 3.484937 8.245041 40 H 5.548968 7.730812 2.497086 5.636261 6.806277 41 H 3.979534 4.870710 4.937484 10.789141 4.540051 42 H 6.530796 5.772599 8.255028 14.950426 6.406843 43 H 6.101667 5.247178 7.413233 14.648392 6.134203 44 H 3.278208 3.907052 3.767496 10.646654 4.105195 45 H 2.596549 4.192450 2.685322 8.939493 3.798378 46 H 5.619708 7.053533 2.930191 9.537890 6.699498 47 H 6.658084 7.845084 3.443716 10.479564 7.723107 48 H 5.901778 6.797166 4.136754 11.234233 6.777468 11 12 13 14 15 11 C 0.000000 12 C 2.507492 0.000000 13 C 3.426939 1.547503 0.000000 14 C 4.698551 2.530397 1.561129 0.000000 15 C 5.861104 3.896547 2.548969 1.529006 0.000000 16 C 5.369034 2.891654 2.505608 1.499202 2.477743 17 C 7.061180 4.642932 4.775896 3.903956 4.685751 18 C 6.700544 4.260869 4.244026 3.657667 4.329551 19 C 10.726444 8.843502 8.896628 8.886680 9.195246 20 C 7.537189 5.240658 5.257458 4.914580 5.441768 21 C 8.495612 6.283391 6.501566 6.128397 6.734158 22 C 9.452816 7.360915 7.564887 7.319993 7.836864 23 C 9.557517 7.552626 7.597668 7.512105 7.872107 24 C 8.716489 6.711573 6.566860 6.564449 6.804935 25 C 7.673542 5.513266 5.313580 5.206450 5.503880 26 C 3.272106 2.526763 1.516911 2.515673 3.005901 27 C 3.979678 3.630197 2.524335 3.557450 3.574427 28 C 4.563795 4.767140 3.792832 4.698193 4.578841 29 C 4.595422 5.104092 4.332911 5.070867 5.084127 30 C 3.987306 4.385669 3.832032 4.403618 4.703267 31 C 3.276387 3.084968 2.547517 3.130451 3.707537 32 H 3.119893 4.447628 5.127865 6.640191 7.571824 33 H 1.077384 2.827669 3.677450 4.707319 5.882588 34 H 4.652848 2.617256 1.920181 2.505692 3.040650 35 H 4.650623 2.758515 2.158494 1.090113 2.155236 36 H 7.931853 5.585970 5.826698 4.937436 5.690534 37 H 8.646714 6.439025 6.792867 6.298267 7.021403 38 H 10.263888 8.222171 8.525286 8.251431 8.816785 39 H 9.039352 7.172831 6.907076 7.035374 7.137387 40 H 7.155883 5.029559 4.594388 4.575023 4.723030 41 H 4.471112 3.882940 2.718491 3.785194 3.665336 42 H 5.418765 6.151034 5.412202 6.114644 6.041177 43 H 4.457497 5.044655 4.676066 5.090824 5.453519 44 H 2.653067 1.086915 2.180419 2.667932 4.137288 45 H 3.279074 1.087603 2.157068 2.840149 4.205569 46 H 6.161889 4.167622 2.765957 2.155793 1.088097 47 H 6.755827 4.689156 3.499580 2.165697 1.088619 48 H 5.811347 4.236013 2.803072 2.164681 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.425410 0.000000 18 C 2.222774 1.367128 0.000000 19 C 7.717340 6.598692 5.686108 0.000000 20 C 3.586004 2.530526 1.466151 4.220048 0.000000 21 C 4.711680 3.019425 2.496237 3.709494 1.398137 22 C 5.962642 4.395019 3.763841 2.447144 2.416661 23 C 6.306149 5.195537 4.258303 1.427813 2.792236 24 C 5.521383 4.933844 3.752536 2.448202 2.416609 25 C 4.140994 3.756436 2.478202 3.711444 1.397559 26 C 3.835266 6.192553 5.728590 10.280594 6.745021 27 C 4.832324 7.195245 6.543431 10.566940 7.381753 28 C 6.074867 8.472252 7.887048 11.912204 8.757766 29 C 6.521071 8.908564 8.512575 12.927073 9.528911 30 C 5.824397 8.126205 7.909460 12.702177 9.051467 31 C 4.494980 6.773403 6.558166 11.442461 7.717279 32 H 7.039821 8.459044 7.685550 10.041051 7.979467 33 H 5.485206 7.208766 7.030512 11.452479 8.019827 34 H 2.503648 4.249299 3.238408 7.107531 3.831383 35 H 2.116673 4.255869 4.324773 9.777414 5.690272 36 H 3.480404 1.076056 2.205487 6.594698 2.930946 37 H 4.819555 2.726490 2.720138 4.572630 2.154179 38 H 6.849999 5.056392 4.635802 2.664717 3.396908 39 H 6.159560 5.870824 4.619178 2.667142 3.396641 40 H 3.755861 4.023295 2.673797 4.583906 2.142620 41 H 4.855594 7.116030 6.287207 9.838416 6.944578 42 H 7.578585 9.968317 9.584856 13.950861 10.597861 43 H 6.467109 8.670228 8.595818 13.570309 9.808509 44 H 3.050651 4.666850 4.602590 9.546738 5.747200 45 H 2.621847 3.920337 3.444846 7.860537 4.307031 46 H 2.745749 4.790411 4.148546 8.479552 5.022502 47 H 2.700175 4.528984 4.396957 9.376827 5.560218 48 H 3.427234 5.715115 5.378401 10.156580 6.479544 21 22 23 24 25 21 C 0.000000 22 C 1.381194 0.000000 23 C 2.404696 1.398172 0.000000 24 C 2.780673 2.419161 1.396987 0.000000 25 C 2.407824 2.781466 2.405197 1.382456 0.000000 26 C 8.010439 9.054310 9.017917 7.917486 6.705576 27 C 8.711333 9.629381 9.397465 8.181061 7.086251 28 C 10.088215 11.011385 10.762529 9.527841 8.452547 29 C 10.816227 11.836502 11.716786 10.542353 9.389631 30 C 10.267545 11.381437 11.422413 10.346399 9.112530 31 C 8.909744 10.042605 10.138068 9.111324 7.850437 32 H 8.859753 9.422974 9.178467 8.326493 7.691846 33 H 8.965829 10.018727 10.224586 9.407374 8.281632 34 H 5.161853 6.039017 5.864704 4.735534 3.559325 35 H 6.795793 8.059338 8.379486 7.516666 6.144859 36 H 2.916150 4.237659 5.263257 5.278201 4.283539 37 H 1.081002 2.127648 3.379902 3.861485 3.391662 38 H 2.141451 1.080256 2.149756 3.396617 3.861688 39 H 3.860971 3.396955 2.148863 1.080315 2.142152 40 H 3.384470 3.861224 3.385783 2.138434 1.079798 41 H 8.297452 9.103381 8.738237 7.465186 6.468025 42 H 11.891426 12.903192 12.758013 11.564113 10.430526 43 H 10.972632 12.136851 12.263518 11.238042 9.974272 44 H 6.687988 7.863548 8.214872 7.471962 6.225762 45 H 5.276132 6.330539 6.569932 5.821128 4.657007 46 H 6.378093 7.351716 7.219055 6.058809 4.838049 47 H 6.761588 7.902703 8.040233 7.066819 5.765411 48 H 7.788487 8.875646 8.857919 7.737291 6.466781 26 27 28 29 30 26 C 0.000000 27 C 1.390842 0.000000 28 C 2.398655 1.382612 0.000000 29 C 2.816027 2.424465 1.382412 0.000000 30 C 2.437074 2.783414 2.377692 1.387731 0.000000 31 C 1.389658 2.373258 2.711950 2.385199 1.380110 32 H 5.183494 5.182824 5.782356 6.348293 6.342702 33 H 3.340236 4.224856 4.646632 4.370496 3.508220 34 H 3.183017 3.590407 4.972396 5.854282 5.615973 35 H 2.705438 3.936474 4.874057 4.942964 4.030481 36 H 7.235959 8.264001 9.534043 9.935010 9.104286 37 H 8.304154 9.142870 10.501385 11.113237 10.441429 38 H 10.027464 10.649611 12.032212 12.824557 12.320934 39 H 8.147582 8.229604 9.529082 10.638419 10.582156 40 H 5.892496 6.152805 7.500156 8.492537 8.312001 41 H 2.140567 1.078112 2.142557 3.396468 3.861432 42 H 3.895370 3.394929 2.139103 1.079619 2.158967 43 H 3.399962 3.862728 3.372343 2.159775 1.079916 44 H 2.887011 4.182730 5.160534 5.220508 4.249729 45 H 3.444928 4.433607 5.670266 6.125476 5.453000 46 H 3.359194 3.616844 4.722808 5.487929 5.324365 47 H 3.998258 4.617606 5.529449 5.916084 5.449251 48 H 2.664537 3.043432 3.801000 4.218036 3.951754 31 32 33 34 35 31 C 0.000000 32 H 5.784927 0.000000 33 H 2.897886 4.150035 0.000000 34 H 4.418031 5.319481 5.200116 0.000000 35 H 2.795797 7.020207 4.412447 3.510863 0.000000 36 H 7.755263 9.303778 8.052676 5.284449 5.196721 37 H 9.066036 9.275562 9.017832 5.699267 6.814710 38 H 10.967949 10.217446 10.811817 7.063272 8.930247 39 H 9.418733 8.366732 9.793695 5.001708 8.048083 40 H 7.106884 7.203013 7.770225 2.753745 5.593365 41 H 3.357589 5.080156 4.917394 3.149791 4.415069 42 H 3.376613 7.039590 5.143381 6.903033 5.941013 43 H 2.128565 7.028481 3.755588 6.533559 4.520533 44 H 2.960268 5.149506 2.562770 3.526834 2.457739 45 H 4.132077 4.662042 3.720874 2.376763 3.251341 46 H 4.351169 7.430385 6.361100 2.581157 3.053565 47 H 4.501219 8.586115 6.690164 3.872755 2.513858 48 H 3.199966 7.619242 5.749623 3.675954 2.478453 36 37 38 39 40 36 H 0.000000 37 H 2.283554 0.000000 38 H 4.694996 2.453451 0.000000 39 H 6.291095 4.941750 4.287089 0.000000 40 H 4.752806 4.282704 4.941462 2.469768 0.000000 41 H 8.189366 8.841142 10.147738 7.409391 5.483263 42 H 10.990029 12.191741 13.895890 11.621830 9.514013 43 H 9.595150 11.060889 13.042051 11.528050 9.220030 44 H 5.530408 6.675703 8.660001 8.024436 5.823802 45 H 4.820564 5.442132 7.169050 6.361068 4.323307 46 H 5.807050 6.822094 8.376484 6.278611 3.953129 47 H 5.430829 6.960020 8.834572 7.472839 5.096747 48 H 6.718931 8.081147 9.867299 7.989599 5.618350 41 42 43 44 45 41 H 0.000000 42 H 4.275929 0.000000 43 H 4.940800 2.519933 0.000000 44 H 4.640669 6.229935 4.702390 0.000000 45 H 4.474393 7.182396 6.118840 1.768791 0.000000 46 H 3.382038 6.440507 6.187222 4.648653 4.319712 47 H 4.731612 6.820513 6.074856 4.775410 4.899776 48 H 3.324445 5.108107 4.707144 4.427837 4.770881 46 47 48 46 H 0.000000 47 H 1.770494 0.000000 48 H 1.767592 1.767883 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393426 0.0703518 0.0656439 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.7056821967 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.6658596444 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65150.chk" B after Tr= -0.000024 -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= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2240 260. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3334 2864. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54787844 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 -0.000000284 0.000000538 -0.000000638 2 9 0.000001001 0.000001056 0.000000240 3 9 0.000001022 0.000000757 0.000000442 4 8 0.000000098 0.000000028 0.000000073 5 7 0.000000729 0.000000057 0.000000623 6 7 0.000000715 -0.000000537 0.000000920 7 7 0.000001094 -0.000000186 0.000001254 8 7 -0.000000473 -0.000000072 -0.000000277 9 7 -0.000002062 -0.000002320 -0.000000482 10 6 0.000001020 -0.000000588 0.000001260 11 6 0.000001167 0.000000156 0.000000972 12 6 0.000000396 0.000000074 0.000000377 13 6 0.000000374 0.000000354 0.000000081 14 6 0.000000096 0.000000612 -0.000000262 15 6 -0.000000039 0.000000831 -0.000000581 16 6 -0.000000286 0.000000411 -0.000000478 17 6 -0.000000534 -0.000000011 -0.000000664 18 6 -0.000000709 -0.000000260 -0.000000416 19 6 -0.000001935 -0.000001888 -0.000000579 20 6 -0.000001019 -0.000000648 -0.000000603 21 6 -0.000001213 -0.000000909 -0.000000654 22 6 -0.000001513 -0.000001325 -0.000000562 23 6 -0.000001585 -0.000001495 -0.000000583 24 6 -0.000001390 -0.000001255 -0.000000488 25 6 -0.000001126 -0.000000853 -0.000000368 26 6 0.000000657 0.000000658 0.000000204 27 6 0.000000677 0.000000572 0.000000300 28 6 0.000001000 0.000000824 0.000000433 29 6 0.000001294 0.000001194 0.000000454 30 6 0.000001286 0.000001252 0.000000431 31 6 0.000000991 0.000000964 0.000000311 32 1 0.000001019 -0.000000813 0.000001403 33 1 0.000001368 0.000000374 0.000000962 34 1 -0.000000135 -0.000000148 -0.000000031 35 1 0.000000310 0.000000904 -0.000000265 36 1 -0.000000867 -0.000000027 -0.000000753 37 1 -0.000001201 -0.000000778 -0.000000594 38 1 -0.000001688 -0.000001512 -0.000000620 39 1 -0.000001430 -0.000001400 -0.000000411 40 1 -0.000000903 -0.000000672 -0.000000415 41 1 0.000000460 0.000000300 0.000000230 42 1 0.000001540 0.000001387 0.000000555 43 1 0.000001525 0.000001513 0.000000458 44 1 0.000000633 0.000000363 0.000000332 45 1 0.000000238 -0.000000138 0.000000292 46 1 -0.000000253 0.000000577 -0.000000575 47 1 -0.000000231 0.000001022 -0.000000830 48 1 0.000000167 0.000001060 -0.000000479 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002320 RMS 0.000000860 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000134 RMS 0.000000026 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 84 DE= -7.14D-11 DEPred=-4.12D-11 R= 1.73D+00 Trust test= 1.73D+00 RLast= 8.85D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 ITU= 1 -1 0 0 Eigenvalues --- 0.00165 0.00229 0.00289 0.00360 0.00694 Eigenvalues --- 0.00863 0.01134 0.01366 0.01698 0.01759 Eigenvalues --- 0.01833 0.01869 0.01939 0.02112 0.02125 Eigenvalues --- 0.02183 0.02193 0.02221 0.02230 0.02237 Eigenvalues --- 0.02246 0.02257 0.02267 0.02281 0.02290 Eigenvalues --- 0.02306 0.02312 0.02318 0.02334 0.02398 Eigenvalues --- 0.02501 0.02591 0.02656 0.03772 0.04561 Eigenvalues --- 0.04846 0.05006 0.05387 0.05443 0.05598 Eigenvalues --- 0.05707 0.06003 0.06435 0.06729 0.07177 Eigenvalues --- 0.07595 0.08143 0.08297 0.09526 0.12788 Eigenvalues --- 0.15414 0.15560 0.15882 0.15925 0.15993 Eigenvalues --- 0.16000 0.16001 0.16003 0.16007 0.16015 Eigenvalues --- 0.16032 0.16124 0.16218 0.16694 0.17131 Eigenvalues --- 0.19027 0.19618 0.20931 0.22060 0.22202 Eigenvalues --- 0.22734 0.23025 0.23058 0.23757 0.24073 Eigenvalues --- 0.24463 0.24642 0.24887 0.25006 0.25007 Eigenvalues --- 0.25529 0.25746 0.25989 0.26259 0.27353 Eigenvalues --- 0.29665 0.29784 0.30620 0.30951 0.32493 Eigenvalues --- 0.33752 0.34587 0.34775 0.34990 0.35048 Eigenvalues --- 0.35135 0.35305 0.35504 0.35879 0.35953 Eigenvalues --- 0.35991 0.36022 0.36036 0.36057 0.36188 Eigenvalues --- 0.36494 0.36537 0.36695 0.37333 0.38251 Eigenvalues --- 0.39229 0.41387 0.41627 0.42903 0.43075 Eigenvalues --- 0.43424 0.44187 0.46132 0.46429 0.47162 Eigenvalues --- 0.47259 0.47530 0.47977 0.48318 0.48613 Eigenvalues --- 0.48839 0.50081 0.50893 0.52496 0.52845 Eigenvalues --- 0.53050 0.53815 0.54801 0.56120 0.60768 Eigenvalues --- 0.64614 0.68569 1.29127 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 84 83 82 81 80 79 78 77 76 75 RFO step: Lambda=-5.66368462D-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= 1.64599782D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001335 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27545 -0.00000 0.00000 -0.00000 -0.00000 3.27545 R2 3.23734 0.00000 0.00000 0.00000 0.00000 3.23734 R3 2.56532 -0.00000 0.00000 0.00000 0.00000 2.56532 R4 2.53478 0.00000 0.00000 -0.00000 -0.00000 2.53478 R5 2.65006 -0.00000 0.00000 -0.00000 -0.00000 2.65006 R6 1.83392 0.00000 0.00000 0.00000 0.00000 1.83392 R7 2.54775 0.00000 0.00000 0.00000 0.00000 2.54775 R8 2.54093 -0.00000 0.00000 -0.00000 -0.00000 2.54093 R9 2.72097 0.00000 0.00000 0.00000 0.00000 2.72097 R10 2.49165 0.00000 0.00000 0.00000 0.00000 2.49165 R11 2.56303 0.00000 0.00000 0.00000 0.00000 2.56303 R12 2.48691 -0.00000 0.00000 -0.00000 -0.00000 2.48691 R13 2.45779 0.00000 0.00000 0.00000 0.00000 2.45779 R14 2.60049 -0.00000 0.00000 -0.00000 -0.00000 2.60049 R15 2.18994 0.00000 0.00000 0.00000 0.00000 2.18994 R16 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R17 2.03596 -0.00000 0.00000 -0.00000 -0.00000 2.03596 R18 2.92436 -0.00000 0.00000 0.00000 0.00000 2.92436 R19 2.05397 -0.00000 0.00000 -0.00000 -0.00000 2.05397 R20 2.05527 0.00000 0.00000 0.00000 0.00000 2.05527 R21 2.95011 0.00000 0.00000 0.00000 0.00000 2.95011 R22 2.86655 -0.00000 0.00000 -0.00000 -0.00000 2.86655 R23 2.88940 0.00000 0.00000 -0.00000 -0.00000 2.88940 R24 2.83308 -0.00000 0.00000 -0.00000 -0.00000 2.83308 R25 2.06002 0.00000 0.00000 -0.00000 -0.00000 2.06002 R26 2.05621 -0.00000 0.00000 -0.00000 -0.00000 2.05621 R27 2.05719 0.00000 0.00000 0.00000 0.00000 2.05719 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58350 -0.00000 0.00000 -0.00000 -0.00000 2.58350 R30 2.03345 0.00000 0.00000 0.00000 0.00000 2.03345 R31 2.77062 -0.00000 0.00000 -0.00000 -0.00000 2.77062 R32 2.69818 -0.00000 0.00000 -0.00000 -0.00000 2.69818 R33 2.64210 -0.00000 0.00000 -0.00000 -0.00000 2.64210 R34 2.64100 -0.00000 0.00000 -0.00000 -0.00000 2.64100 R35 2.61008 -0.00000 0.00000 0.00000 0.00000 2.61008 R36 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 R37 2.64216 -0.00000 0.00000 -0.00000 -0.00000 2.64216 R38 2.04139 -0.00000 0.00000 -0.00000 -0.00000 2.04139 R39 2.63992 -0.00000 0.00000 -0.00000 -0.00000 2.63992 R40 2.61246 -0.00000 0.00000 -0.00000 -0.00000 2.61246 R41 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R42 2.04052 -0.00000 0.00000 0.00000 0.00000 2.04052 R43 2.62831 -0.00000 0.00000 -0.00000 -0.00000 2.62831 R44 2.62607 -0.00000 0.00000 -0.00000 -0.00000 2.62607 R45 2.61276 -0.00000 0.00000 0.00000 0.00000 2.61276 R46 2.03734 -0.00000 0.00000 -0.00000 -0.00000 2.03734 R47 2.61238 0.00000 0.00000 0.00000 0.00000 2.61238 R48 2.62243 -0.00000 0.00000 -0.00000 -0.00000 2.62243 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60803 -0.00000 0.00000 -0.00000 -0.00000 2.60803 R51 2.04075 -0.00000 0.00000 -0.00000 -0.00000 2.04074 A1 1.56128 -0.00000 0.00000 -0.00000 -0.00000 1.56128 A2 1.86094 0.00000 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0.00000 0.00000 -0.01415 D103 -0.00351 -0.00000 0.00000 -0.00000 -0.00000 -0.00351 D104 3.13152 -0.00000 0.00000 0.00000 0.00000 3.13152 D105 0.03077 0.00000 0.00000 -0.00000 -0.00000 0.03077 D106 -3.13430 -0.00000 0.00000 -0.00000 -0.00000 -3.13430 D107 -3.11498 0.00000 0.00000 0.00000 0.00000 -3.11498 D108 0.00313 0.00000 0.00000 -0.00000 -0.00000 0.00313 D109 -3.14026 -0.00000 0.00000 0.00000 0.00000 -3.14026 D110 -0.00066 0.00000 0.00000 0.00000 0.00000 -0.00066 D111 0.00795 -0.00000 0.00000 0.00000 0.00000 0.00795 D112 -3.13564 0.00000 0.00000 0.00000 0.00000 -3.13564 D113 -3.13826 0.00000 0.00000 -0.00000 -0.00000 -3.13826 D114 -0.00363 -0.00000 0.00000 -0.00000 -0.00000 -0.00363 D115 0.00534 0.00000 0.00000 -0.00000 -0.00000 0.00534 D116 3.13996 -0.00000 0.00000 -0.00000 -0.00000 3.13996 D117 -0.00564 -0.00000 0.00000 0.00000 0.00000 -0.00564 D118 3.13151 -0.00000 0.00000 -0.00000 -0.00000 3.13151 D119 -3.14016 0.00000 0.00000 -0.00000 -0.00000 -3.14016 D120 -0.00302 -0.00000 0.00000 -0.00000 -0.00000 -0.00302 D121 3.11986 -0.00000 0.00000 -0.00000 -0.00000 3.11986 D122 0.00151 -0.00000 0.00000 0.00000 0.00000 0.00151 D123 -0.01739 -0.00000 0.00000 -0.00000 -0.00000 -0.01739 D124 -3.13574 0.00000 0.00000 0.00000 0.00000 -3.13574 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000083 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.988699D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901138 8.086299 6.690735 2 9 0 -1.728376 11.014369 3.034124 3 9 0 2.309251 9.219963 -0.088448 4 8 0 1.183032 8.321566 4.465794 5 7 0 1.082087 11.276542 4.991514 6 7 0 2.353286 11.065685 5.388071 7 7 0 2.189079 12.999858 4.228915 8 7 0 -0.473188 7.322527 6.508624 9 7 0 3.562743 4.012966 12.045123 10 6 0 2.973023 12.125814 4.907901 11 6 0 1.006439 12.426905 4.299486 12 6 0 0.044179 10.308587 5.234527 13 6 0 0.064052 9.132851 4.228537 14 6 0 -1.251561 8.307409 4.386439 15 6 0 -1.243515 7.077569 3.477984 16 6 0 -1.419503 7.883116 5.814506 17 6 0 -2.169778 7.365914 8.062216 18 6 0 -0.873563 7.026033 7.791393 19 6 0 2.812850 4.525951 11.325763 20 6 0 0.072008 6.389150 8.713279 21 6 0 -0.186698 6.321806 10.085621 22 6 0 0.705750 5.710535 10.944445 23 6 0 1.886733 5.156809 10.440904 24 6 0 2.159025 5.224938 9.072406 25 6 0 1.257250 5.835871 8.221084 26 6 0 0.181205 9.636756 2.802573 27 6 0 1.215640 9.197582 1.983115 28 6 0 1.303594 9.659270 0.682837 29 6 0 0.394447 10.553042 0.148340 30 6 0 -0.638783 11.002661 0.958323 31 6 0 -0.723226 10.538851 2.255418 32 1 0 4.028596 12.277151 5.059663 33 1 0 0.081350 12.794393 3.887272 34 1 0 1.035055 7.887701 5.321172 35 1 0 -2.084290 8.956758 4.115785 36 1 0 -2.728233 7.215799 8.969680 37 1 0 -1.085662 6.764953 10.490652 38 1 0 0.501100 5.664515 12.004140 39 1 0 3.072542 4.797554 8.685226 40 1 0 1.460673 5.884087 7.161718 41 1 0 1.945502 8.504581 2.369608 42 1 0 0.500689 10.889594 -0.871966 43 1 0 -1.373831 11.707981 0.599931 44 1 0 -0.910532 10.826664 5.195703 45 1 0 0.187950 9.910933 6.236566 46 1 0 -0.383960 6.452755 3.711923 47 1 0 -2.151493 6.493581 3.618070 48 1 0 -1.181161 7.376816 2.433266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829056 0.000000 3 F 8.625004 5.410432 0.000000 4 O 4.656840 4.216297 4.776673 0.000000 5 N 5.378763 3.434940 5.616179 3.003075 0.000000 6 N 6.179212 4.712076 5.779351 3.122544 1.348209 7 N 7.490924 4.551499 5.739483 4.791102 2.185591 8 N 2.551755 5.222772 7.406996 2.813236 4.511622 9 N 9.329698 12.578302 13.263017 9.037328 10.424327 10 C 7.348602 5.181650 5.817909 4.227509 2.074583 11 C 6.310951 3.328004 5.588897 4.112500 1.344604 12 C 3.966611 2.912362 5.886401 2.415820 1.439876 13 C 3.993751 2.859988 4.866710 1.402351 2.492778 14 C 2.842495 3.063289 5.791092 2.435926 3.824628 15 C 3.753268 3.991302 5.470964 2.900246 5.032949 16 C 1.733293 4.198889 7.108842 2.963857 4.295417 17 C 1.713126 6.227983 9.483276 5.008878 5.941115 18 C 2.539030 6.266510 8.776989 4.119175 5.452588 19 C 8.173691 11.466193 12.351987 8.007633 9.417470 20 C 3.976254 7.542336 9.512579 4.796846 6.225624 21 C 4.691147 8.609327 10.869257 6.120266 7.218666 22 C 6.062008 9.829995 11.688115 7.001300 8.158398 23 C 6.750510 10.111400 11.294025 6.798002 8.233738 24 C 6.282117 9.224437 9.995201 5.635827 7.378034 25 C 4.969767 7.914250 9.033666 4.504042 6.329432 26 C 5.198323 2.365994 3.613904 2.345141 2.879575 27 C 6.351733 3.615600 2.342618 2.632900 3.659287 28 C 7.499924 4.069113 1.341349 4.014318 4.607531 29 C 7.729725 3.612056 2.345132 4.923592 4.944961 30 C 6.817915 2.344418 3.600646 4.775942 4.393522 31 C 5.516372 1.357507 4.053282 3.665506 3.359995 32 H 8.261045 6.232187 6.229414 4.908826 3.112520 33 H 6.238654 2.677957 5.791929 4.642690 2.127133 34 H 4.172381 4.758486 5.715111 0.970468 3.405162 35 H 2.838188 2.351686 6.086711 3.346844 4.021721 36 H 2.445661 7.117561 10.556638 6.066770 6.843535 37 H 4.413759 8.606418 11.378483 6.623363 7.435999 38 H 6.758145 10.679545 12.733472 8.021946 9.000517 39 H 7.104836 9.676392 9.854830 5.813134 7.718984 40 H 4.908865 7.316205 8.025775 3.645051 5.825091 41 H 6.506691 4.498666 2.585754 2.238046 3.911988 42 H 8.753590 4.499093 2.583111 5.962552 5.904926 43 H 7.248942 2.555797 4.497688 5.740231 5.050117 44 H 3.702329 2.318733 6.393023 3.345339 2.052952 45 H 3.616356 3.891723 6.706949 2.579130 2.052930 46 H 4.228235 4.803664 5.417901 2.552693 5.201497 47 H 3.541185 4.577941 6.408563 3.896052 5.934569 48 H 4.646260 3.727233 4.683931 3.257780 5.184090 6 7 8 9 10 6 N 0.000000 7 N 2.260892 0.000000 8 N 4.822429 6.672093 0.000000 9 N 9.773432 11.989341 7.608860 0.000000 10 C 1.318526 1.356297 6.124561 10.821554 0.000000 11 C 2.202711 1.316014 5.755368 11.718531 2.080451 12 C 2.434902 3.585358 3.287483 9.919645 3.462243 13 C 3.212625 4.412424 2.960522 9.977628 4.228649 14 C 4.648255 5.820816 2.465670 10.013751 5.718326 15 C 5.700042 6.886226 3.136588 10.290179 6.731169 16 C 4.954244 6.458871 1.300605 8.866873 6.173873 17 C 6.426310 8.089200 2.300859 7.743876 7.684709 18 C 5.701518 7.599844 1.376120 6.844969 7.008461 19 C 8.845084 11.070747 6.467126 1.158867 9.948494 20 C 6.175048 8.263956 2.455389 5.378909 7.470348 21 C 7.143030 9.194656 3.725376 4.819617 8.395185 22 C 7.890836 10.021619 4.864660 3.500806 9.095944 23 C 7.788685 10.009677 5.071724 2.586678 8.964440 24 C 6.908428 9.160223 4.231005 3.503762 8.101098 25 C 6.047992 8.253995 2.852557 4.823023 7.313306 26 C 3.666685 4.168508 4.417997 11.335191 4.292093 27 C 4.046947 4.522002 5.181525 11.559981 4.496366 28 C 5.021861 4.951594 6.523582 12.887438 5.169332 29 C 5.617352 5.085146 7.186253 13.940737 5.637028 30 C 5.345944 4.762601 6.661579 13.763204 5.468618 31 C 4.422217 4.293340 5.338260 12.521782 4.818337 32 H 2.093362 2.143891 6.849368 10.830994 1.077111 33 H 3.225294 2.145101 6.092644 12.481350 3.138543 34 H 3.441190 5.353405 2.001065 8.161758 4.678473 35 H 5.075270 5.883973 3.315425 10.918081 6.020530 36 H 7.312413 8.950427 3.339673 7.700186 8.550474 37 H 7.507263 9.423764 4.067255 5.621165 8.739500 38 H 8.739313 10.821767 5.822279 3.478931 9.910368 39 H 7.118850 9.376407 4.866753 3.484937 8.245089 40 H 5.549013 7.730854 2.497090 5.636261 6.806325 41 H 3.979531 4.870715 4.937486 10.789146 4.540051 42 H 6.530788 5.772595 8.255029 14.950430 6.406835 43 H 6.101659 5.247171 7.413233 14.648394 6.134194 44 H 3.278208 3.907051 3.767493 10.646654 4.105195 45 H 2.596551 4.192450 2.685324 8.939496 3.798379 46 H 5.619708 7.053536 2.930188 9.537885 6.699500 47 H 6.658084 7.845084 3.443714 10.479560 7.723107 48 H 5.901775 6.797167 4.136752 11.234229 6.777466 11 12 13 14 15 11 C 0.000000 12 C 2.507492 0.000000 13 C 3.426941 1.547503 0.000000 14 C 4.698550 2.530397 1.561129 0.000000 15 C 5.861105 3.896547 2.548969 1.529006 0.000000 16 C 5.369032 2.891652 2.505608 1.499202 2.477743 17 C 7.061170 4.642926 4.775893 3.903956 4.685754 18 C 6.700541 4.260866 4.244025 3.657666 4.329552 19 C 10.726452 8.843505 8.896630 8.886680 9.195243 20 C 7.537189 5.240656 5.257458 4.914580 5.441767 21 C 8.495597 6.283378 6.501559 6.128395 6.734159 22 C 9.452805 7.360905 7.564882 7.319991 7.836865 23 C 9.557522 7.552628 7.597669 7.512105 7.872104 24 C 8.716510 6.711585 6.566868 6.564450 6.804930 25 C 7.673563 5.513280 5.313589 5.206452 5.503875 26 C 3.272108 2.526763 1.516911 2.515673 3.005902 27 C 3.979682 3.630198 2.524335 3.557450 3.574428 28 C 4.563799 4.767140 3.792832 4.698193 4.578842 29 C 4.595423 5.104091 4.332911 5.070867 5.084129 30 C 3.987304 4.385669 3.832032 4.403618 4.703269 31 C 3.276386 3.084967 2.547517 3.130451 3.707538 32 H 3.119893 4.447628 5.127865 6.640191 7.571824 33 H 1.077384 2.827669 3.677452 4.707319 5.882590 34 H 4.652853 2.617257 1.920181 2.505692 3.040648 35 H 4.650621 2.758516 2.158494 1.090113 2.155236 36 H 7.931842 5.585962 5.826695 4.937436 5.690538 37 H 8.646683 6.439001 6.792854 6.298262 7.021407 38 H 10.263868 8.222155 8.525277 8.251428 8.816787 39 H 9.039386 7.172851 6.907089 7.035376 7.137380 40 H 7.155919 5.029585 4.594405 4.575027 4.723021 41 H 4.471118 3.882941 2.718491 3.785194 3.665337 42 H 5.418766 6.151034 5.412202 6.114644 6.041179 43 H 4.457493 5.044655 4.676066 5.090824 5.453521 44 H 2.653065 1.086915 2.180419 2.667931 4.137287 45 H 3.279073 1.087603 2.157068 2.840150 4.205570 46 H 6.161892 4.167622 2.765957 2.155793 1.088097 47 H 6.755828 4.689156 3.499580 2.165697 1.088619 48 H 5.811349 4.236013 2.803072 2.164681 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.425409 0.000000 18 C 2.222774 1.367128 0.000000 19 C 7.717339 6.598691 5.686108 0.000000 20 C 3.586004 2.530525 1.466151 4.220047 0.000000 21 C 4.711679 3.019426 2.496237 3.709493 1.398137 22 C 5.962641 4.395019 3.763841 2.447144 2.416661 23 C 6.306148 5.195535 4.258302 1.427813 2.792236 24 C 5.521384 4.933842 3.752535 2.448201 2.416609 25 C 4.140995 3.756434 2.478202 3.711443 1.397559 26 C 3.835265 6.192551 5.728590 10.280596 6.745021 27 C 4.832325 7.195244 6.543431 10.566944 7.381754 28 C 6.074867 8.472251 7.887048 11.912208 8.757768 29 C 6.521071 8.908562 8.512574 12.927076 9.528911 30 C 5.824396 8.126202 7.909459 12.702179 9.051466 31 C 4.494979 6.773400 6.558164 11.442463 7.717278 32 H 7.039823 8.459043 7.685555 10.041073 7.979477 33 H 5.485202 7.208753 7.030506 11.452484 8.019824 34 H 2.503649 4.249299 3.238408 7.107533 3.831384 35 H 2.116673 4.255868 4.324773 9.777414 5.690272 36 H 3.480404 1.076056 2.205487 6.594695 2.930945 37 H 4.819552 2.726492 2.720137 4.572630 2.154178 38 H 6.849998 5.056393 4.635802 2.664717 3.396907 39 H 6.159562 5.870821 4.619177 2.667142 3.396641 40 H 3.755863 4.023293 2.673796 4.583906 2.142620 41 H 4.855595 7.116030 6.287209 9.838420 6.944580 42 H 7.578585 9.968316 9.584856 13.950865 10.597862 43 H 6.467107 8.670224 8.595816 13.570311 9.808508 44 H 3.050646 4.666839 4.602583 9.546738 5.747196 45 H 2.621847 3.920332 3.444844 7.860538 4.307030 46 H 2.745749 4.790413 4.148546 8.479548 5.022500 47 H 2.700176 4.528989 4.396958 9.376823 5.560218 48 H 3.427234 5.715117 5.378401 10.156577 6.479543 21 22 23 24 25 21 C 0.000000 22 C 1.381194 0.000000 23 C 2.404696 1.398172 0.000000 24 C 2.780673 2.419161 1.396987 0.000000 25 C 2.407824 2.781466 2.405197 1.382456 0.000000 26 C 8.010432 9.054305 9.017919 7.917494 6.705585 27 C 8.711328 9.629378 9.397468 8.181071 7.086261 28 C 10.088210 11.011382 10.762532 9.527851 8.452556 29 C 10.816221 11.836498 11.716789 10.542361 9.389640 30 C 10.267538 11.381432 11.422414 10.346407 9.112538 31 C 8.909736 10.042599 10.138069 9.111332 7.850445 32 H 8.859745 9.422972 9.178486 8.326530 7.691880 33 H 8.965811 10.018714 10.224588 9.407391 8.281648 34 H 5.161848 6.039014 5.864706 4.735543 3.559335 35 H 6.795791 8.059336 8.379486 7.516668 6.144861 36 H 2.916152 4.237659 5.263255 5.278197 4.283535 37 H 1.081002 2.127648 3.379902 3.861485 3.391662 38 H 2.141451 1.080256 2.149756 3.396617 3.861688 39 H 3.860971 3.396955 2.148863 1.080315 2.142152 40 H 3.384470 3.861224 3.385783 2.138434 1.079798 41 H 8.297448 9.103379 8.738241 7.465196 6.468035 42 H 11.891420 12.903188 12.758015 11.564122 10.430535 43 H 10.972624 12.136845 12.263519 11.238049 9.974279 44 H 6.687972 7.863535 8.214870 7.471970 6.225771 45 H 5.276117 6.330528 6.569933 5.821140 4.657021 46 H 6.378094 7.351716 7.219052 6.058802 4.838042 47 H 6.761593 7.902707 8.040230 7.066810 5.765402 48 H 7.788487 8.875646 8.857916 7.737286 6.466777 26 27 28 29 30 26 C 0.000000 27 C 1.390842 0.000000 28 C 2.398655 1.382612 0.000000 29 C 2.816027 2.424465 1.382412 0.000000 30 C 2.437074 2.783414 2.377692 1.387731 0.000000 31 C 1.389658 2.373258 2.711950 2.385199 1.380110 32 H 5.183489 5.182819 5.782347 6.348282 6.342692 33 H 3.340241 4.224864 4.646642 4.370503 3.508224 34 H 3.183017 3.590408 4.972397 5.854282 5.615974 35 H 2.705437 3.936473 4.874055 4.942963 4.030480 36 H 7.235957 8.264000 9.534042 9.935008 9.104283 37 H 8.304141 9.142859 10.501374 11.113225 10.441415 38 H 10.027455 10.649604 12.032206 12.824549 12.320925 39 H 8.147596 8.229619 9.529098 10.638434 10.582170 40 H 5.892513 6.152822 7.500172 8.492553 8.312016 41 H 2.140567 1.078112 2.142557 3.396468 3.861432 42 H 3.895370 3.394929 2.139103 1.079619 2.158967 43 H 3.399962 3.862728 3.372343 2.159775 1.079916 44 H 2.887012 4.182731 5.160535 5.220509 4.249730 45 H 3.444927 4.433606 5.670265 6.125475 5.452999 46 H 3.359196 3.616846 4.722812 5.487933 5.324368 47 H 3.998258 4.617606 5.529450 5.916086 5.449252 48 H 2.664537 3.043432 3.801001 4.218038 3.951756 31 32 33 34 35 31 C 0.000000 32 H 5.784919 0.000000 33 H 2.897889 4.150035 0.000000 34 H 4.418031 5.319487 5.200120 0.000000 35 H 2.795796 7.020206 4.412444 3.510863 0.000000 36 H 7.755259 9.303776 8.052661 5.284449 5.196721 37 H 9.066021 9.275538 9.017799 5.699257 6.814705 38 H 10.967940 10.217433 10.811794 7.063265 8.930244 39 H 9.418746 8.366787 9.793724 5.001722 8.048087 40 H 7.106899 7.203064 7.770255 2.753766 5.593369 41 H 3.357589 5.080153 4.917403 3.149792 4.415068 42 H 3.376613 7.039578 5.143389 6.903033 5.941012 43 H 2.128565 7.028469 3.755590 6.533559 4.520532 44 H 2.960270 5.149506 2.562768 3.526834 2.457738 45 H 4.132077 4.662043 3.720872 2.376763 3.251344 46 H 4.351171 7.430387 6.361104 2.581155 3.053565 47 H 4.501220 8.586116 6.690164 3.872754 2.513858 48 H 3.199969 7.619239 5.749627 3.675952 2.478453 36 37 38 39 40 36 H 0.000000 37 H 2.283561 0.000000 38 H 4.694998 2.453451 0.000000 39 H 6.291090 4.941750 4.287089 0.000000 40 H 4.752801 4.282704 4.941462 2.469768 0.000000 41 H 8.189366 8.841132 10.147733 7.409407 5.483281 42 H 10.990027 12.191729 13.895882 11.621845 9.514028 43 H 9.595145 11.060874 13.042041 11.528063 9.220044 44 H 5.530396 6.675676 8.659982 8.024452 5.823821 45 H 4.820558 5.442107 7.169033 6.361089 4.323334 46 H 5.807053 6.822097 8.376485 6.278602 3.953117 47 H 5.430835 6.960031 8.834578 7.472826 5.096731 48 H 6.718934 8.081149 9.867299 7.989593 5.618343 41 42 43 44 45 41 H 0.000000 42 H 4.275929 0.000000 43 H 4.940800 2.519933 0.000000 44 H 4.640670 6.229936 4.702392 0.000000 45 H 4.474392 7.182395 6.118840 1.768791 0.000000 46 H 3.382041 6.440511 6.187225 4.648652 4.319711 47 H 4.731612 6.820515 6.074858 4.775408 4.899777 48 H 3.324444 5.108109 4.707147 4.427838 4.770881 46 47 48 46 H 0.000000 47 H 1.770494 0.000000 48 H 1.767592 1.767883 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393428 0.0703517 0.0656440 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.7057340413 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.6659114870 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65150.chk" B after Tr= 0.000009 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= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2928 930. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2407 1647. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54787844 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 -0.000000318 0.000000518 -0.000000545 2 9 0.000000954 0.000001066 0.000000268 3 9 0.000001008 0.000000761 0.000000456 4 8 0.000000113 0.000000021 0.000000083 5 7 0.000000761 -0.000000216 0.000000804 6 7 0.000000543 -0.000000379 0.000000812 7 7 0.000001507 -0.000000140 0.000001308 8 7 -0.000000484 0.000000024 -0.000000519 9 7 -0.000002177 -0.000002230 -0.000000591 10 6 0.000000957 -0.000000523 0.000001201 11 6 0.000001138 0.000000008 0.000001024 12 6 0.000000512 0.000000129 0.000000364 13 6 0.000000295 0.000000371 0.000000088 14 6 0.000000108 0.000000610 -0.000000299 15 6 -0.000000044 0.000000855 -0.000000553 16 6 -0.000000060 0.000000276 -0.000000319 17 6 -0.000000816 0.000000046 -0.000000599 18 6 -0.000000722 -0.000000168 -0.000000654 19 6 -0.000001860 -0.000001941 -0.000000526 20 6 -0.000001005 -0.000000699 -0.000000458 21 6 -0.000001237 -0.000000949 -0.000000474 22 6 -0.000001459 -0.000001380 -0.000000626 23 6 -0.000001590 -0.000001510 -0.000000478 24 6 -0.000001327 -0.000001277 -0.000000333 25 6 -0.000001042 -0.000000839 -0.000000533 26 6 0.000000693 0.000000597 0.000000273 27 6 0.000000712 0.000000555 0.000000258 28 6 0.000000972 0.000000850 0.000000421 29 6 0.000001327 0.000001164 0.000000457 30 6 0.000001308 0.000001255 0.000000374 31 6 0.000000980 0.000001004 0.000000302 32 1 0.000000957 -0.000000816 0.000001392 33 1 0.000001206 0.000000456 0.000000872 34 1 -0.000000140 -0.000000151 -0.000000038 35 1 0.000000297 0.000000915 -0.000000275 36 1 -0.000000863 -0.000000028 -0.000000758 37 1 -0.000001208 -0.000000801 -0.000000622 38 1 -0.000001705 -0.000001526 -0.000000650 39 1 -0.000001403 -0.000001379 -0.000000436 40 1 -0.000000906 -0.000000636 -0.000000441 41 1 0.000000465 0.000000296 0.000000237 42 1 0.000001535 0.000001384 0.000000568 43 1 0.000001515 0.000001523 0.000000460 44 1 0.000000585 0.000000391 0.000000331 45 1 0.000000231 -0.000000146 0.000000274 46 1 -0.000000254 0.000000576 -0.000000574 47 1 -0.000000230 0.000001021 -0.000000832 48 1 0.000000168 0.000001060 -0.000000492 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002230 RMS 0.000000860 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 0.000000041 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 85 DE= 1.91D-11 DEPred=-1.99D-12 R=-9.60D+00 Trust test=-9.60D+00 RLast= 3.86D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 ITU= 1 1 -1 0 0 Eigenvalues --- 0.00166 0.00178 0.00302 0.00366 0.00695 Eigenvalues --- 0.00866 0.01133 0.01363 0.01699 0.01764 Eigenvalues --- 0.01836 0.01870 0.01940 0.02112 0.02126 Eigenvalues --- 0.02183 0.02193 0.02221 0.02230 0.02237 Eigenvalues --- 0.02247 0.02257 0.02267 0.02281 0.02291 Eigenvalues --- 0.02305 0.02311 0.02318 0.02335 0.02398 Eigenvalues --- 0.02501 0.02591 0.02657 0.03777 0.04559 Eigenvalues --- 0.04907 0.05013 0.05392 0.05458 0.05598 Eigenvalues --- 0.05707 0.05999 0.06447 0.06738 0.07254 Eigenvalues --- 0.07653 0.08147 0.08343 0.09531 0.12790 Eigenvalues --- 0.15453 0.15587 0.15876 0.15927 0.15993 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16016 Eigenvalues --- 0.16032 0.16123 0.16221 0.16697 0.17151 Eigenvalues --- 0.19034 0.19615 0.20939 0.22059 0.22230 Eigenvalues --- 0.22696 0.23017 0.23113 0.23767 0.24092 Eigenvalues --- 0.24470 0.24640 0.24896 0.25005 0.25010 Eigenvalues --- 0.25536 0.25795 0.26027 0.26278 0.27358 Eigenvalues --- 0.29681 0.29834 0.30659 0.30978 0.32493 Eigenvalues --- 0.33751 0.34595 0.34773 0.34989 0.35049 Eigenvalues --- 0.35134 0.35302 0.35503 0.35879 0.35953 Eigenvalues --- 0.35992 0.36022 0.36036 0.36061 0.36188 Eigenvalues --- 0.36495 0.36544 0.36679 0.37345 0.38246 Eigenvalues --- 0.39242 0.41393 0.41614 0.42903 0.43064 Eigenvalues --- 0.43459 0.44214 0.46132 0.46436 0.47174 Eigenvalues --- 0.47260 0.47533 0.47987 0.48322 0.48599 Eigenvalues --- 0.48839 0.50137 0.50886 0.52492 0.52848 Eigenvalues --- 0.53075 0.53805 0.54825 0.56134 0.60790 Eigenvalues --- 0.64714 0.68681 1.29173 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 85 84 83 82 81 80 79 78 77 76 RFO step: Lambda=-3.40555140D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.65952007D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006283 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27545 0.00000 0.00000 0.00000 0.00000 3.27545 R2 3.23734 -0.00000 0.00000 -0.00000 -0.00000 3.23734 R3 2.56532 0.00000 0.00000 0.00000 0.00000 2.56532 R4 2.53478 -0.00000 0.00000 -0.00000 -0.00000 2.53478 R5 2.65006 0.00000 0.00000 -0.00000 -0.00000 2.65006 R6 1.83392 0.00000 0.00000 0.00000 0.00000 1.83392 R7 2.54775 -0.00000 0.00000 -0.00000 -0.00000 2.54774 R8 2.54093 0.00000 0.00000 0.00000 0.00000 2.54093 R9 2.72097 -0.00000 0.00000 -0.00000 -0.00000 2.72097 R10 2.49165 -0.00000 0.00000 -0.00000 -0.00000 2.49165 R11 2.56303 -0.00000 0.00000 0.00000 0.00000 2.56303 R12 2.48691 0.00000 0.00000 0.00000 0.00000 2.48691 R13 2.45779 -0.00000 0.00000 -0.00000 -0.00000 2.45779 R14 2.60049 0.00000 0.00000 0.00000 0.00000 2.60049 R15 2.18994 -0.00000 0.00000 0.00000 0.00000 2.18994 R16 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R17 2.03596 0.00000 0.00000 0.00000 0.00000 2.03596 R18 2.92436 -0.00000 0.00000 0.00000 0.00000 2.92436 R19 2.05397 0.00000 0.00000 -0.00000 -0.00000 2.05397 R20 2.05527 -0.00000 0.00000 -0.00000 -0.00000 2.05527 R21 2.95011 -0.00000 0.00000 -0.00000 -0.00000 2.95011 R22 2.86655 -0.00000 0.00000 0.00000 0.00000 2.86655 R23 2.88940 -0.00000 0.00000 0.00000 0.00000 2.88940 R24 2.83308 0.00000 0.00000 0.00000 0.00000 2.83308 R25 2.06002 0.00000 0.00000 0.00000 0.00000 2.06002 R26 2.05621 -0.00000 0.00000 0.00000 0.00000 2.05621 R27 2.05719 0.00000 0.00000 0.00000 0.00000 2.05719 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58350 0.00000 0.00000 0.00000 0.00000 2.58350 R30 2.03345 0.00000 0.00000 -0.00000 -0.00000 2.03345 R31 2.77062 0.00000 0.00000 0.00000 0.00000 2.77062 R32 2.69818 -0.00000 0.00000 -0.00000 -0.00000 2.69818 R33 2.64210 0.00000 0.00000 0.00000 0.00000 2.64210 R34 2.64100 0.00000 0.00000 0.00000 0.00000 2.64100 R35 2.61008 -0.00000 0.00000 -0.00000 -0.00000 2.61008 R36 2.04280 0.00000 0.00000 -0.00000 -0.00000 2.04280 R37 2.64216 -0.00000 0.00000 0.00000 0.00000 2.64216 R38 2.04139 -0.00000 0.00000 -0.00000 -0.00000 2.04139 R39 2.63992 -0.00000 0.00000 -0.00000 -0.00000 2.63992 R40 2.61246 0.00000 0.00000 0.00000 0.00000 2.61246 R41 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R42 2.04052 0.00000 0.00000 -0.00000 -0.00000 2.04052 R43 2.62831 0.00000 0.00000 0.00000 0.00000 2.62831 R44 2.62607 0.00000 0.00000 -0.00000 -0.00000 2.62607 R45 2.61276 -0.00000 0.00000 -0.00000 -0.00000 2.61276 R46 2.03734 0.00000 0.00000 0.00000 0.00000 2.03734 R47 2.61238 -0.00000 0.00000 0.00000 0.00000 2.61238 R48 2.62243 -0.00000 0.00000 -0.00000 -0.00000 2.62243 R49 2.04018 -0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60803 0.00000 0.00000 0.00000 0.00000 2.60803 R51 2.04074 0.00000 0.00000 -0.00000 -0.00000 2.04074 A1 1.56128 0.00000 0.00000 -0.00000 -0.00000 1.56128 A2 1.86094 0.00000 0.00000 -0.00000 -0.00000 1.86094 A3 1.91584 -0.00000 0.00000 -0.00000 -0.00000 1.91584 A4 2.12337 -0.00000 0.00000 -0.00000 -0.00000 2.12337 A5 2.24138 0.00000 0.00000 0.00000 0.00000 2.24138 A6 1.78269 0.00000 0.00000 0.00000 0.00000 1.78269 A7 1.78443 -0.00000 0.00000 -0.00000 -0.00000 1.78443 A8 1.95915 -0.00000 0.00000 0.00000 0.00000 1.95915 A9 2.01394 0.00000 0.00000 -0.00000 -0.00000 2.01394 A10 2.12032 0.00000 0.00000 0.00000 0.00000 2.12032 A11 2.14890 -0.00000 0.00000 -0.00000 -0.00000 2.14890 A12 1.92785 -0.00000 0.00000 0.00000 0.00000 1.92785 A13 2.13772 0.00000 0.00000 -0.00000 -0.00000 2.13772 A14 2.21756 -0.00000 0.00000 0.00000 0.00000 2.21756 A15 1.97336 -0.00000 0.00000 -0.00000 -0.00000 1.97336 A16 1.88252 0.00000 0.00000 0.00000 0.00000 1.88252 A17 1.88178 0.00000 0.00000 -0.00000 -0.00000 1.88178 A18 1.92858 0.00000 0.00000 0.00000 0.00000 1.92858 A19 1.89594 0.00000 0.00000 0.00000 0.00000 1.89594 A20 1.90001 -0.00000 0.00000 0.00000 0.00000 1.90001 A21 1.91750 -0.00000 0.00000 -0.00000 -0.00000 1.91750 A22 1.92777 -0.00000 0.00000 0.00000 0.00000 1.92777 A23 1.86460 0.00000 0.00000 -0.00000 -0.00000 1.86460 A24 1.90196 0.00000 0.00000 0.00000 0.00000 1.90197 A25 1.93874 -0.00000 0.00000 -0.00000 -0.00000 1.93874 A26 1.91326 -0.00000 0.00000 0.00000 0.00000 1.91326 A27 1.93988 -0.00000 0.00000 0.00000 0.00000 1.93988 A28 1.91813 0.00000 0.00000 0.00000 0.00000 1.91813 A29 1.87935 0.00000 0.00000 -0.00000 -0.00000 1.87935 A30 1.91655 -0.00000 0.00000 -0.00000 -0.00000 1.91655 A31 1.91307 0.00000 0.00000 -0.00000 -0.00000 1.91307 A32 1.89601 0.00000 0.00000 -0.00000 -0.00000 1.89601 A33 1.91589 -0.00000 0.00000 -0.00000 -0.00000 1.91589 A34 1.92905 0.00000 0.00000 0.00000 0.00000 1.92905 A35 1.92775 -0.00000 0.00000 -0.00000 -0.00000 1.92775 A36 1.89987 -0.00000 0.00000 0.00000 0.00000 1.89987 A37 1.89542 0.00000 0.00000 0.00000 0.00000 1.89543 A38 1.89522 -0.00000 0.00000 -0.00000 -0.00000 1.89522 A39 1.98525 0.00000 0.00000 -0.00000 -0.00000 1.98525 A40 2.14614 -0.00000 0.00000 -0.00000 -0.00000 2.14614 A41 2.15178 -0.00000 0.00000 0.00000 0.00000 2.15178 A42 1.92914 -0.00000 0.00000 0.00000 0.00000 1.92914 A43 2.10859 0.00000 0.00000 -0.00000 -0.00000 2.10859 A44 2.24521 0.00000 0.00000 0.00000 0.00000 2.24521 A45 1.98991 0.00000 0.00000 -0.00000 -0.00000 1.98990 A46 2.08527 -0.00000 0.00000 -0.00000 -0.00000 2.08527 A47 2.20796 0.00000 0.00000 0.00000 0.00000 2.20796 A48 2.11620 0.00000 0.00000 0.00000 0.00000 2.11620 A49 2.09149 -0.00000 0.00000 0.00000 0.00000 2.09149 A50 2.07549 -0.00000 0.00000 -0.00000 -0.00000 2.07549 A51 2.10840 -0.00000 0.00000 0.00000 0.00000 2.10841 A52 2.09659 -0.00000 0.00000 0.00000 0.00000 2.09659 A53 2.07806 0.00000 0.00000 -0.00000 -0.00000 2.07805 A54 2.09106 0.00000 0.00000 0.00000 0.00000 2.09106 A55 2.10181 -0.00000 0.00000 -0.00000 -0.00000 2.10181 A56 2.09028 -0.00000 0.00000 0.00000 0.00000 2.09028 A57 2.09400 -0.00000 0.00000 -0.00000 -0.00000 2.09400 A58 2.09695 -0.00000 0.00000 0.00000 0.00000 2.09695 A59 2.09223 0.00000 0.00000 -0.00000 -0.00000 2.09222 A60 2.09169 0.00000 0.00000 0.00000 0.00000 2.09169 A61 2.09049 0.00000 0.00000 0.00000 0.00000 2.09049 A62 2.10100 -0.00000 0.00000 -0.00000 -0.00000 2.10100 A63 2.10747 -0.00000 0.00000 0.00000 0.00000 2.10747 A64 2.08015 0.00000 0.00000 0.00000 0.00000 2.08015 A65 2.09555 0.00000 0.00000 -0.00000 -0.00000 2.09555 A66 2.10181 -0.00000 0.00000 -0.00000 -0.00000 2.10180 A67 2.13590 0.00000 0.00000 0.00000 0.00000 2.13590 A68 2.04547 -0.00000 0.00000 -0.00000 -0.00000 2.04547 A69 2.08975 -0.00000 0.00000 0.00000 0.00000 2.08975 A70 2.08893 0.00000 0.00000 0.00000 0.00000 2.08893 A71 2.10449 -0.00000 0.00000 -0.00000 -0.00000 2.10449 A72 2.07042 -0.00000 0.00000 0.00000 0.00000 2.07042 A73 2.07429 -0.00000 0.00000 0.00000 0.00000 2.07429 A74 2.13847 0.00000 0.00000 -0.00000 -0.00000 2.13847 A75 2.06400 0.00000 0.00000 0.00000 0.00000 2.06400 A76 2.09697 0.00000 0.00000 0.00000 0.00000 2.09697 A77 2.12219 -0.00000 0.00000 -0.00000 -0.00000 2.12219 A78 2.07743 0.00000 0.00000 0.00000 0.00000 2.07743 A79 2.12314 0.00000 0.00000 -0.00000 -0.00000 2.12314 A80 2.08261 -0.00000 0.00000 0.00000 0.00000 2.08261 A81 2.07537 0.00000 0.00000 0.00000 0.00000 2.07537 A82 2.05636 0.00000 0.00000 -0.00000 -0.00000 2.05636 A83 2.15123 -0.00000 0.00000 0.00000 0.00000 2.15123 A84 3.14006 -0.00000 0.00000 -0.00000 -0.00000 3.14006 A85 3.14322 -0.00000 0.00000 -0.00000 -0.00000 3.14321 D1 -0.00011 -0.00000 0.00000 0.00000 0.00000 -0.00011 D2 3.13486 -0.00000 0.00000 -0.00001 -0.00001 3.13485 D3 0.00582 0.00000 0.00000 -0.00000 -0.00000 0.00582 D4 -3.11403 0.00000 0.00000 -0.00001 -0.00001 -3.11403 D5 1.19293 0.00000 0.00000 -0.00001 -0.00001 1.19292 D6 -0.90578 -0.00000 0.00000 -0.00001 -0.00001 -0.90579 D7 -2.98556 0.00000 0.00000 -0.00001 -0.00001 -2.98557 D8 0.00637 -0.00000 0.00000 0.00000 0.00000 0.00637 D9 3.07665 -0.00000 0.00000 0.00000 0.00000 3.07666 D10 -0.00848 0.00000 0.00000 0.00000 0.00000 -0.00848 D11 -3.13962 -0.00000 0.00000 -0.00000 -0.00000 -3.13962 D12 -3.07259 0.00000 0.00000 -0.00000 -0.00000 -3.07259 D13 0.07945 0.00000 0.00000 -0.00000 -0.00000 0.07945 D14 -1.38410 0.00000 0.00000 -0.00000 -0.00000 -1.38411 D15 2.76128 0.00000 0.00000 -0.00001 -0.00001 2.76127 D16 0.71209 -0.00000 0.00000 -0.00001 -0.00001 0.71209 D17 1.67181 -0.00000 0.00000 -0.00000 -0.00000 1.67181 D18 -0.46600 -0.00000 0.00000 -0.00000 -0.00000 -0.46600 D19 -2.51518 -0.00000 0.00000 -0.00000 -0.00000 -2.51518 D20 -0.00246 0.00000 0.00000 -0.00000 -0.00000 -0.00246 D21 3.13092 0.00000 0.00000 0.00000 0.00000 3.13093 D22 -0.00238 -0.00000 0.00000 0.00000 0.00000 -0.00238 D23 -3.13562 -0.00000 0.00000 -0.00000 -0.00000 -3.13562 D24 0.00638 -0.00000 0.00000 -0.00000 -0.00000 0.00638 D25 3.13693 0.00000 0.00000 -0.00000 -0.00000 3.13693 D26 -0.00567 0.00000 0.00000 0.00000 0.00000 -0.00567 D27 -3.14061 0.00000 0.00000 0.00001 0.00001 -3.14060 D28 0.01041 0.00000 0.00000 -0.00000 -0.00000 0.01041 D29 -3.14120 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-0.00000 0.00000 0.00000 0.00000 -0.00302 D121 3.11986 0.00000 0.00000 0.00000 0.00000 3.11986 D122 0.00151 0.00000 0.00000 0.00000 0.00000 0.00151 D123 -0.01739 0.00000 0.00000 0.00000 0.00000 -0.01739 D124 -3.13574 -0.00000 0.00000 -0.00000 -0.00000 -3.13574 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000395 0.000006 NO RMS Displacement 0.000063 0.000004 NO Predicted change in Energy=-2.910671D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901159 8.086270 6.690732 2 9 0 -1.728365 11.014391 3.034131 3 9 0 2.309221 9.219928 -0.088461 4 8 0 1.183018 8.321554 4.465787 5 7 0 1.082116 11.276527 4.991510 6 7 0 2.353311 11.065651 5.388071 7 7 0 2.189137 12.999823 4.228908 8 7 0 -0.473193 7.322546 6.508633 9 7 0 3.562771 4.013020 12.045129 10 6 0 2.973065 12.125770 4.907900 11 6 0 1.006487 12.426889 4.299479 12 6 0 0.044193 10.308589 5.234526 13 6 0 0.064047 9.132851 4.228537 14 6 0 -1.251574 8.307424 4.386446 15 6 0 -1.243552 7.077589 3.477985 16 6 0 -1.419512 7.883125 5.814513 17 6 0 -2.169797 7.365884 8.062210 18 6 0 -0.873573 7.026028 7.791395 19 6 0 2.812871 4.525993 11.325768 20 6 0 0.072003 6.389153 8.713281 21 6 0 -0.186753 6.321711 10.085610 22 6 0 0.705704 5.710452 10.944434 23 6 0 1.886745 5.156837 10.440909 24 6 0 2.159085 5.225062 9.072425 25 6 0 1.257302 5.835982 8.221103 26 6 0 0.181197 9.636754 2.802572 27 6 0 1.215622 9.197565 1.983108 28 6 0 1.303574 9.659250 0.682829 29 6 0 0.394436 10.553032 0.148335 30 6 0 -0.638784 11.002665 0.958324 31 6 0 -0.723226 10.538859 2.255420 32 1 0 4.028640 12.277091 5.059664 33 1 0 0.081405 12.794389 3.887261 34 1 0 1.035044 7.887698 5.321171 35 1 0 -2.084299 8.956785 4.115802 36 1 0 -2.728257 7.215757 8.969669 37 1 0 -1.085765 6.764767 10.490632 38 1 0 0.501013 5.664356 12.004118 39 1 0 3.072647 4.797763 8.685256 40 1 0 1.460764 5.884270 7.161747 41 1 0 1.945477 8.504555 2.369598 42 1 0 0.500676 10.889580 -0.871971 43 1 0 -1.373826 11.707995 0.599934 44 1 0 -0.910511 10.826681 5.195703 45 1 0 0.187959 9.910934 6.236565 46 1 0 -0.383997 6.452768 3.711907 47 1 0 -2.151531 6.493605 3.618083 48 1 0 -1.181213 7.376841 2.433268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829085 0.000000 3 F 8.625004 5.410432 0.000000 4 O 4.656848 4.216297 4.776671 0.000000 5 N 5.378807 3.434945 5.616182 3.003070 0.000000 6 N 6.179247 4.712084 5.779363 3.122541 1.348208 7 N 7.490974 4.551511 5.739487 4.791095 2.185591 8 N 2.551755 5.222771 7.406992 2.813231 4.511609 9 N 9.329702 12.578291 13.263005 9.037318 10.424285 10 C 7.348643 5.181662 5.817923 4.227504 2.074583 11 C 6.311003 3.328013 5.588893 4.112493 1.344605 12 C 3.966653 2.912362 5.886402 2.415821 1.439876 13 C 3.993767 2.859989 4.866710 1.402351 2.492777 14 C 2.842493 3.063292 5.791090 2.435926 3.824628 15 C 3.753244 3.991298 5.470956 2.900249 5.032948 16 C 1.733293 4.198897 7.108839 2.963856 4.295422 17 C 1.713126 6.228005 9.483276 5.008886 5.941150 18 C 2.539031 6.266520 8.776988 4.119178 5.452597 19 C 8.173694 11.466184 12.351977 8.007624 9.417433 20 C 3.976255 7.542340 9.512576 4.796846 6.225619 21 C 4.691148 8.609365 10.869281 6.120298 7.218730 22 C 6.062009 9.830023 11.688133 7.001324 8.158442 23 C 6.750514 10.111395 11.294017 6.797995 8.233710 24 C 6.282121 9.224402 9.995165 5.635786 7.377937 25 C 4.969772 7.914215 9.033630 4.503996 6.329335 26 C 5.198337 2.365994 3.613904 2.345140 2.879576 27 C 6.351738 3.615600 2.342618 2.632899 3.659288 28 C 7.499930 4.069114 1.341349 4.014317 4.607534 29 C 7.729735 3.612056 2.345132 4.923591 4.944967 30 C 6.817932 2.344418 3.600646 4.775942 4.393528 31 C 5.516391 1.357507 4.053282 3.665505 3.360000 32 H 8.261082 6.232199 6.229433 4.908821 3.112520 33 H 6.238711 2.677964 5.791917 4.642682 2.127133 34 H 4.172388 4.758486 5.715110 0.970468 3.405151 35 H 2.838189 2.351690 6.086714 3.346844 4.021722 36 H 2.445658 7.117585 10.556638 6.066779 6.843576 37 H 4.413759 8.606489 11.378531 6.623422 7.436130 38 H 6.758144 10.679591 12.733506 8.021985 9.000600 39 H 7.104841 9.676332 9.854769 5.813064 7.718831 40 H 4.908872 7.316139 8.025710 3.644955 5.824923 41 H 6.506692 4.498666 2.585753 2.238045 3.911988 42 H 8.753599 4.499093 2.583111 5.962551 5.904932 43 H 7.248962 2.555797 4.497688 5.740231 5.050124 44 H 3.702383 2.318731 6.393021 3.345340 2.052953 45 H 3.616395 3.891722 6.706952 2.579132 2.052930 46 H 4.228218 4.803656 5.417878 2.552691 5.201492 47 H 3.541143 4.577944 6.408558 3.896052 5.934569 48 H 4.646235 3.727222 4.683932 3.257792 5.184092 6 7 8 9 10 6 N 0.000000 7 N 2.260892 0.000000 8 N 4.822408 6.672078 0.000000 9 N 9.773373 11.989279 7.608861 0.000000 10 C 1.318526 1.356297 6.124541 10.821484 0.000000 11 C 2.202711 1.316014 5.755357 11.718485 2.080451 12 C 2.434902 3.585358 3.287475 9.919622 3.462243 13 C 3.212626 4.412424 2.960518 9.977618 4.228651 14 C 4.648254 5.820818 2.465672 10.013753 5.718326 15 C 5.700043 6.886225 3.136603 10.290203 6.731170 16 C 4.954243 6.458877 1.300604 8.866874 6.173874 17 C 6.426337 8.089239 2.300858 7.743880 7.684739 18 C 5.701518 7.599851 1.376120 6.844971 7.008462 19 C 8.845031 11.070694 6.467126 1.158867 9.948432 20 C 6.175032 8.263947 2.455389 5.378911 7.470332 21 C 7.143092 9.194726 3.725383 4.819616 8.395250 22 C 7.890877 10.021666 4.864666 3.500805 9.095986 23 C 7.788642 10.009636 5.071725 2.586678 8.964391 24 C 6.908304 9.160102 4.231000 3.503763 8.100963 25 C 6.047871 8.253881 2.852550 4.823024 7.313179 26 C 3.666692 4.168512 4.417994 11.335180 4.292101 27 C 4.046956 4.522004 5.181521 11.559969 4.496376 28 C 5.021874 4.951599 6.523579 12.887426 5.169347 29 C 5.617366 5.085156 7.186251 13.940725 5.637046 30 C 5.345957 4.762615 6.661578 13.763192 5.468635 31 C 4.422226 4.293350 5.338258 12.521771 4.818350 32 H 2.093362 2.143891 6.849345 10.830911 1.077111 33 H 3.225294 2.145101 6.092638 12.481313 3.138543 34 H 3.441176 5.353391 2.001060 8.161749 4.678459 35 H 5.075270 5.883979 3.315424 10.918079 6.020533 36 H 7.312446 8.950475 3.339673 7.700196 8.550513 37 H 7.507395 9.423911 4.067270 5.621162 8.739643 38 H 8.739397 10.821863 5.822287 3.478930 9.910459 39 H 7.118658 9.376216 4.866744 3.484938 8.244878 40 H 5.548809 7.730664 2.497075 5.636261 6.806115 41 H 3.979538 4.870713 4.937481 10.789135 4.540057 42 H 6.530803 5.772608 8.255027 14.950418 6.406855 43 H 6.101672 5.247187 7.413232 14.648382 6.134212 44 H 3.278207 3.907052 3.767492 10.646637 4.105194 45 H 2.596548 4.192450 2.685312 8.939472 3.798376 46 H 5.619704 7.053527 2.930212 9.537921 6.699494 47 H 6.658083 7.845086 3.443725 10.479584 7.723108 48 H 5.901783 6.797170 4.136767 11.234259 6.777475 11 12 13 14 15 11 C 0.000000 12 C 2.507493 0.000000 13 C 3.426939 1.547503 0.000000 14 C 4.698552 2.530397 1.561129 0.000000 15 C 5.861104 3.896547 2.548969 1.529006 0.000000 16 C 5.369041 2.891659 2.505610 1.499202 2.477743 17 C 7.061211 4.642958 4.775906 3.903956 4.685740 18 C 6.700553 4.260878 4.244030 3.657668 4.329555 19 C 10.726413 8.843485 8.896621 8.886683 9.195266 20 C 7.537186 5.240657 5.257458 4.914583 5.441778 21 C 8.495665 6.283434 6.501592 6.128406 6.734157 22 C 9.452853 7.360945 7.564906 7.320000 7.836869 23 C 9.557493 7.552613 7.597662 7.512108 7.872125 24 C 8.716410 6.711519 6.566829 6.564446 6.804965 25 C 7.673467 5.513211 5.313547 5.206446 5.503910 26 C 3.272107 2.526763 1.516911 2.515673 3.005897 27 C 3.979679 3.630198 2.524335 3.557449 3.574422 28 C 4.563797 4.767141 3.792832 4.698191 4.578835 29 C 4.595426 5.104092 4.332911 5.070867 5.084120 30 C 3.987310 4.385670 3.832032 4.403619 4.703260 31 C 3.276391 3.084968 2.547518 3.130451 3.707532 32 H 3.119892 4.447628 5.127867 6.640191 7.571825 33 H 1.077384 2.827669 3.677449 4.707321 5.882586 34 H 4.652841 2.617252 1.920180 2.505694 3.040659 35 H 4.650625 2.758513 2.158494 1.090113 2.155236 36 H 7.931891 5.585999 5.826709 4.937434 5.690521 37 H 8.646822 6.439110 6.792917 6.298283 7.021394 38 H 10.263957 8.222223 8.525318 8.251441 8.816783 39 H 9.039227 7.172745 6.907026 7.035366 7.137426 40 H 7.155754 5.029458 4.594324 4.575013 4.723075 41 H 4.471112 3.882941 2.718491 3.785192 3.665332 42 H 5.418769 6.151035 5.412202 6.114643 6.041169 43 H 4.457502 5.044656 4.676067 5.090825 5.453513 44 H 2.653067 1.086915 2.180420 2.667935 4.137289 45 H 3.279073 1.087603 2.157068 2.840148 4.205571 46 H 6.161884 4.167622 2.765953 2.155793 1.088097 47 H 6.755830 4.689157 3.499580 2.165697 1.088619 48 H 5.811348 4.236014 2.803076 2.164681 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.425409 0.000000 18 C 2.222775 1.367128 0.000000 19 C 7.717340 6.598695 5.686109 0.000000 20 C 3.586005 2.530527 1.466151 4.220049 0.000000 21 C 4.711685 3.019422 2.496238 3.709493 1.398137 22 C 5.962646 4.395017 3.763842 2.447143 2.416661 23 C 6.306150 5.195540 4.258304 1.427813 2.792237 24 C 5.521381 4.933850 3.752537 2.448201 2.416610 25 C 4.140991 3.756442 2.478203 3.711444 1.397559 26 C 3.835267 6.192562 5.728594 10.280587 6.745022 27 C 4.832323 7.195249 6.543432 10.566934 7.381753 28 C 6.074866 8.472255 7.887049 11.912198 8.757766 29 C 6.521072 8.908570 8.512577 12.927066 9.528911 30 C 5.824400 8.126215 7.909464 12.702169 9.051468 31 C 4.494984 6.773415 6.558171 11.442454 7.717280 32 H 7.039822 8.459070 7.685552 10.041000 7.979455 33 H 5.485214 7.208799 7.030522 11.452453 8.019826 34 H 2.503648 4.249305 3.238411 7.107526 3.831383 35 H 2.116673 4.255868 4.324773 9.777413 5.690271 36 H 3.480403 1.076056 2.205488 6.594705 2.930950 37 H 4.819565 2.726481 2.720140 4.572628 2.154180 38 H 6.850004 5.056388 4.635803 2.664717 3.396908 39 H 6.159555 5.870831 4.619178 2.667142 3.396641 40 H 3.755856 4.023306 2.673798 4.583905 2.142620 41 H 4.855592 7.116031 6.287207 9.838411 6.944577 42 H 7.578586 9.968323 9.584859 13.950855 10.597861 43 H 6.467112 8.670240 8.595823 13.570302 9.808511 44 H 3.050661 4.666882 4.602602 9.546724 5.747203 45 H 2.621851 3.920367 3.444856 7.860518 4.307030 46 H 2.745753 4.790407 4.148558 8.479582 5.022522 47 H 2.700170 4.528960 4.396952 9.376844 5.560222 48 H 3.427233 5.715104 5.378405 10.156605 6.479556 21 22 23 24 25 21 C 0.000000 22 C 1.381194 0.000000 23 C 2.404696 1.398172 0.000000 24 C 2.780672 2.419160 1.396986 0.000000 25 C 2.407823 2.781465 2.405197 1.382456 0.000000 26 C 8.010464 9.054329 9.017912 7.917457 6.705546 27 C 8.711356 9.629399 9.397461 8.181034 7.086223 28 C 10.088237 11.011403 10.762525 9.527814 8.452520 29 C 10.816251 11.836520 11.716782 10.542326 9.389605 30 C 10.267570 11.381456 11.422408 10.346371 9.112503 31 C 8.909770 10.042625 10.138063 9.111295 7.850408 32 H 8.859808 9.423012 9.178427 8.326379 7.691742 33 H 8.965879 10.018763 10.224566 9.407305 8.281567 34 H 5.161877 6.039035 5.864700 4.735505 3.559290 35 H 6.795800 8.059343 8.379485 7.516660 6.144852 36 H 2.916142 4.237656 5.263264 5.278214 4.283551 37 H 1.081002 2.127646 3.379901 3.861484 3.391662 38 H 2.141451 1.080256 2.149756 3.396616 3.861687 39 H 3.860971 3.396955 2.148863 1.080315 2.142152 40 H 3.384470 3.861223 3.385782 2.138433 1.079797 41 H 8.297473 9.103398 8.738234 7.465159 6.467997 42 H 11.891449 12.903210 12.758009 11.564087 10.430500 43 H 10.972658 12.136870 12.263513 11.238014 9.974245 44 H 6.688032 7.863578 8.214862 7.471916 6.225716 45 H 5.276180 6.330572 6.569918 5.821068 4.656943 46 H 6.378100 7.351729 7.219083 6.058851 4.838092 47 H 6.761568 7.902692 8.040248 7.066857 5.765450 48 H 7.788491 8.875655 8.857940 7.737322 6.466811 26 27 28 29 30 26 C 0.000000 27 C 1.390843 0.000000 28 C 2.398656 1.382612 0.000000 29 C 2.816027 2.424465 1.382412 0.000000 30 C 2.437075 2.783414 2.377692 1.387730 0.000000 31 C 1.389658 2.373258 2.711950 2.385199 1.380110 32 H 5.183499 5.182832 5.782367 6.348305 6.342712 33 H 3.340235 4.224854 4.646631 4.370496 3.508221 34 H 3.183016 3.590407 4.972396 5.854282 5.615973 35 H 2.705439 3.936475 4.874059 4.942967 4.030484 36 H 7.235968 8.264005 9.534047 9.935016 9.104297 37 H 8.304202 9.142913 10.501428 11.113283 10.441478 38 H 10.027496 10.649641 12.032243 12.824589 12.320967 39 H 8.147533 8.229556 9.529035 10.638372 10.582108 40 H 5.892439 6.152749 7.500104 8.492487 8.311951 41 H 2.140567 1.078112 2.142557 3.396468 3.861432 42 H 3.895370 3.394929 2.139103 1.079619 2.158967 43 H 3.399962 3.862727 3.372343 2.159775 1.079916 44 H 2.887010 4.182729 5.160533 5.220506 4.249727 45 H 3.444928 4.433608 5.670267 6.125477 5.453000 46 H 3.359182 3.616827 4.722789 5.487911 5.324350 47 H 3.998257 4.617603 5.529446 5.916083 5.449251 48 H 2.664537 3.043435 3.800999 4.218030 3.951745 31 32 33 34 35 31 C 0.000000 32 H 5.784934 0.000000 33 H 2.897887 4.150035 0.000000 34 H 4.418031 5.319472 5.200110 0.000000 35 H 2.795800 7.020208 4.412450 3.510863 0.000000 36 H 7.755275 9.303811 8.052715 5.284456 5.196719 37 H 9.066086 9.275682 9.017935 5.699310 6.814725 38 H 10.967982 10.217526 10.811882 7.063300 8.930254 39 H 9.418685 8.366552 9.793586 5.001659 8.048072 40 H 7.106831 7.202840 7.770112 2.753667 5.593353 41 H 3.357589 5.080163 4.917392 3.149791 4.415069 42 H 3.376613 7.039604 5.143382 6.903032 5.941016 43 H 2.128566 7.028492 3.755591 6.533559 4.520537 44 H 2.960266 5.149505 2.562770 3.526833 2.457738 45 H 4.132077 4.662041 3.720873 2.376759 3.251337 46 H 4.351157 7.430380 6.361093 2.581168 3.053565 47 H 4.501220 8.586116 6.690167 3.872759 2.513861 48 H 3.199960 7.619251 5.749620 3.675970 2.478449 36 37 38 39 40 36 H 0.000000 37 H 2.283528 0.000000 38 H 4.694988 2.453448 0.000000 39 H 6.291111 4.941749 4.287088 0.000000 40 H 4.752824 4.282705 4.941461 2.469766 0.000000 41 H 8.189367 8.841182 10.147767 7.409343 5.483205 42 H 10.990035 12.191786 13.895921 11.621784 9.513965 43 H 9.595162 11.060939 13.042085 11.528003 9.219981 44 H 5.530443 6.675787 8.660052 8.024362 5.823719 45 H 4.820597 5.442226 7.169106 6.360977 4.323195 46 H 5.807045 6.822092 8.376490 6.278664 3.953192 47 H 5.430800 6.959980 8.834547 7.472896 5.096815 48 H 6.718916 8.081143 9.867303 7.989639 5.618392 41 42 43 44 45 41 H 0.000000 42 H 4.275928 0.000000 43 H 4.940800 2.519933 0.000000 44 H 4.640669 6.229933 4.702389 0.000000 45 H 4.474395 7.182397 6.118840 1.768791 0.000000 46 H 3.382022 6.440488 6.187208 4.648654 4.319716 47 H 4.731608 6.820512 6.074858 4.775412 4.899776 48 H 3.324453 5.108101 4.707133 4.427835 4.770884 46 47 48 46 H 0.000000 47 H 1.770494 0.000000 48 H 1.767593 1.767883 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393420 0.0703520 0.0656438 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.7054132094 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.6655906667 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65150.chk" B after Tr= -0.000035 -0.000020 0.000028 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= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 2999 2894. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2038 1012. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54787844 A.U. after 4 cycles NFock= 4 Conv=0.81D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000320 0.000000620 -0.000000582 2 9 0.000001001 0.000001043 0.000000265 3 9 0.000001036 0.000000750 0.000000423 4 8 0.000000145 -0.000000073 0.000000211 5 7 0.000000699 0.000000099 0.000000636 6 7 0.000000759 -0.000000402 0.000001126 7 7 0.000001146 -0.000000057 0.000001426 8 7 -0.000000553 -0.000000025 -0.000000284 9 7 -0.000002154 -0.000002303 -0.000000547 10 6 0.000001038 -0.000000767 0.000000978 11 6 0.000000995 -0.000000077 0.000000958 12 6 0.000000492 -0.000000032 0.000000294 13 6 0.000000286 0.000000570 0.000000114 14 6 0.000000221 0.000000638 -0.000000318 15 6 -0.000000070 0.000000856 -0.000000484 16 6 -0.000000249 0.000000232 -0.000000406 17 6 -0.000000592 -0.000000021 -0.000000659 18 6 -0.000000651 -0.000000243 -0.000000543 19 6 -0.000001707 -0.000001969 -0.000000433 20 6 -0.000001038 -0.000000632 -0.000000524 21 6 -0.000001223 -0.000000889 -0.000000670 22 6 -0.000001551 -0.000001278 -0.000000611 23 6 -0.000001659 -0.000001487 -0.000000519 24 6 -0.000001481 -0.000001221 -0.000000624 25 6 -0.000001079 -0.000000899 -0.000000430 26 6 0.000000740 0.000000594 0.000000156 27 6 0.000000713 0.000000509 0.000000326 28 6 0.000000881 0.000000904 0.000000416 29 6 0.000001396 0.000001157 0.000000424 30 6 0.000001287 0.000001225 0.000000475 31 6 0.000000911 0.000001028 0.000000256 32 1 0.000001045 -0.000000803 0.000001421 33 1 0.000001381 0.000000464 0.000000925 34 1 -0.000000122 -0.000000117 -0.000000114 35 1 0.000000269 0.000000914 -0.000000274 36 1 -0.000000834 -0.000000078 -0.000000716 37 1 -0.000001200 -0.000000731 -0.000000607 38 1 -0.000001680 -0.000001514 -0.000000585 39 1 -0.000001396 -0.000001429 -0.000000405 40 1 -0.000000929 -0.000000671 -0.000000406 41 1 0.000000438 0.000000345 0.000000247 42 1 0.000001547 0.000001383 0.000000563 43 1 0.000001501 0.000001526 0.000000473 44 1 0.000000608 0.000000360 0.000000295 45 1 0.000000236 -0.000000136 0.000000274 46 1 -0.000000266 0.000000576 -0.000000594 47 1 -0.000000237 0.000001030 -0.000000837 48 1 0.000000219 0.000001030 -0.000000508 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002303 RMS 0.000000862 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 0.000000050 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 86 DE= -7.28D-12 DEPred=-2.91D-11 R= 2.50D-01 Trust test= 2.50D-01 RLast= 1.79D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 0 1 1 -1 0 0 Eigenvalues --- 0.00162 0.00225 0.00290 0.00362 0.00691 Eigenvalues --- 0.00863 0.01135 0.01366 0.01698 0.01760 Eigenvalues --- 0.01833 0.01869 0.01940 0.02112 0.02126 Eigenvalues --- 0.02183 0.02193 0.02221 0.02230 0.02237 Eigenvalues --- 0.02246 0.02257 0.02267 0.02281 0.02291 Eigenvalues --- 0.02307 0.02312 0.02318 0.02334 0.02398 Eigenvalues --- 0.02501 0.02591 0.02657 0.03772 0.04560 Eigenvalues --- 0.04860 0.05010 0.05386 0.05446 0.05597 Eigenvalues --- 0.05707 0.06004 0.06430 0.06730 0.07223 Eigenvalues --- 0.07608 0.08140 0.08301 0.09525 0.12788 Eigenvalues --- 0.15408 0.15557 0.15882 0.15924 0.15995 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16016 Eigenvalues --- 0.16032 0.16129 0.16213 0.16694 0.17136 Eigenvalues --- 0.19028 0.19618 0.20940 0.22061 0.22196 Eigenvalues --- 0.22726 0.23023 0.23058 0.23768 0.24068 Eigenvalues --- 0.24466 0.24640 0.24884 0.25006 0.25008 Eigenvalues --- 0.25538 0.25741 0.25988 0.26272 0.27356 Eigenvalues --- 0.29664 0.29780 0.30645 0.30959 0.32495 Eigenvalues --- 0.33746 0.34586 0.34776 0.34990 0.35048 Eigenvalues --- 0.35133 0.35304 0.35502 0.35879 0.35953 Eigenvalues --- 0.35992 0.36021 0.36036 0.36057 0.36187 Eigenvalues --- 0.36495 0.36542 0.36685 0.37341 0.38259 Eigenvalues --- 0.39228 0.41377 0.41587 0.42904 0.43073 Eigenvalues --- 0.43426 0.44189 0.46131 0.46435 0.47156 Eigenvalues --- 0.47260 0.47531 0.47979 0.48321 0.48590 Eigenvalues --- 0.48837 0.50063 0.50883 0.52436 0.52837 Eigenvalues --- 0.53050 0.53799 0.54814 0.56116 0.60788 Eigenvalues --- 0.64658 0.68548 1.29155 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 86 85 84 83 82 81 80 79 78 77 RFO step: Lambda=-5.09473201D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.45522 0.54478 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003427 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27545 0.00000 -0.00000 0.00000 -0.00000 3.27545 R2 3.23734 0.00000 0.00000 0.00000 0.00000 3.23734 R3 2.56532 -0.00000 -0.00000 -0.00000 -0.00000 2.56532 R4 2.53478 0.00000 0.00000 0.00000 0.00000 2.53478 R5 2.65006 0.00000 0.00000 0.00000 0.00000 2.65006 R6 1.83392 -0.00000 -0.00000 -0.00000 -0.00000 1.83392 R7 2.54774 0.00000 0.00000 0.00000 0.00000 2.54775 R8 2.54093 -0.00000 -0.00000 -0.00000 -0.00000 2.54093 R9 2.72097 -0.00000 0.00000 0.00000 0.00000 2.72097 R10 2.49165 -0.00000 0.00000 -0.00000 -0.00000 2.49165 R11 2.56303 0.00000 -0.00000 -0.00000 -0.00000 2.56303 R12 2.48691 -0.00000 -0.00000 0.00000 0.00000 2.48691 R13 2.45779 -0.00000 0.00000 -0.00000 0.00000 2.45779 R14 2.60049 -0.00000 -0.00000 -0.00000 -0.00000 2.60049 R15 2.18994 -0.00000 -0.00000 -0.00000 -0.00000 2.18994 R16 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R17 2.03596 -0.00000 -0.00000 0.00000 -0.00000 2.03596 R18 2.92436 -0.00000 -0.00000 -0.00000 -0.00000 2.92436 R19 2.05397 -0.00000 0.00000 0.00000 0.00000 2.05397 R20 2.05527 -0.00000 0.00000 -0.00000 0.00000 2.05527 R21 2.95011 0.00000 0.00000 0.00000 0.00000 2.95011 R22 2.86655 0.00000 -0.00000 -0.00000 -0.00000 2.86655 R23 2.88940 -0.00000 -0.00000 -0.00000 -0.00000 2.88940 R24 2.83308 0.00000 -0.00000 0.00000 -0.00000 2.83308 R25 2.06002 0.00000 -0.00000 0.00000 0.00000 2.06002 R26 2.05621 -0.00000 -0.00000 -0.00000 -0.00000 2.05621 R27 2.05719 0.00000 -0.00000 0.00000 -0.00000 2.05719 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58350 -0.00000 -0.00000 0.00000 -0.00000 2.58350 R30 2.03345 0.00000 0.00000 0.00000 0.00000 2.03345 R31 2.77062 -0.00000 -0.00000 0.00000 -0.00000 2.77062 R32 2.69818 0.00000 0.00000 0.00000 0.00000 2.69818 R33 2.64210 -0.00000 -0.00000 -0.00000 -0.00000 2.64210 R34 2.64100 -0.00000 -0.00000 0.00000 -0.00000 2.64100 R35 2.61008 0.00000 0.00000 -0.00000 0.00000 2.61008 R36 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 R37 2.64216 0.00000 -0.00000 -0.00000 -0.00000 2.64216 R38 2.04139 0.00000 0.00000 -0.00000 0.00000 2.04139 R39 2.63992 0.00000 0.00000 -0.00000 0.00000 2.63992 R40 2.61246 -0.00000 -0.00000 -0.00000 -0.00000 2.61246 R41 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R42 2.04052 -0.00000 0.00000 -0.00000 0.00000 2.04052 R43 2.62831 -0.00000 -0.00000 -0.00000 -0.00000 2.62831 R44 2.62607 0.00000 0.00000 0.00000 0.00000 2.62607 R45 2.61276 0.00000 0.00000 0.00000 0.00000 2.61276 R46 2.03734 -0.00000 -0.00000 -0.00000 -0.00000 2.03734 R47 2.61238 -0.00000 -0.00000 -0.00000 -0.00000 2.61238 R48 2.62243 0.00000 0.00000 0.00000 0.00000 2.62243 R49 2.04018 -0.00000 -0.00000 -0.00000 -0.00000 2.04018 R50 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000215 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-2.758422D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901147 8.086288 6.690735 2 9 0 -1.728372 11.014378 3.034126 3 9 0 2.309238 9.219947 -0.088454 4 8 0 1.183026 8.321563 4.465792 5 7 0 1.082099 11.276536 4.991513 6 7 0 2.353296 11.065672 5.388075 7 7 0 2.189107 12.999841 4.228911 8 7 0 -0.473190 7.322536 6.508628 9 7 0 3.562756 4.012987 12.045124 10 6 0 2.973042 12.125794 4.907903 11 6 0 1.006462 12.426898 4.299480 12 6 0 0.044184 10.308589 5.234526 13 6 0 0.064049 9.132852 4.228538 14 6 0 -1.251567 8.307416 4.386443 15 6 0 -1.243531 7.077578 3.477986 16 6 0 -1.419507 7.883121 5.814510 17 6 0 -2.169786 7.365902 8.062214 18 6 0 -0.873567 7.026031 7.791394 19 6 0 2.812860 4.525968 11.325764 20 6 0 0.072006 6.389152 8.713280 21 6 0 -0.186723 6.321762 10.085615 22 6 0 0.705730 5.710495 10.944439 23 6 0 1.886739 5.156821 10.440905 24 6 0 2.159052 5.224994 9.072414 25 6 0 1.257274 5.835922 8.221092 26 6 0 0.181201 9.636756 2.802573 27 6 0 1.215632 9.197575 1.983112 28 6 0 1.303585 9.659260 0.682833 29 6 0 0.394442 10.553036 0.148337 30 6 0 -0.638785 11.002661 0.958323 31 6 0 -0.723227 10.538854 2.255418 32 1 0 4.028616 12.277124 5.059667 33 1 0 0.081377 12.794391 3.887262 34 1 0 1.035050 7.887701 5.321172 35 1 0 -2.084294 8.956770 4.115792 36 1 0 -2.728243 7.215782 8.969676 37 1 0 -1.085709 6.764867 10.490643 38 1 0 0.501060 5.664441 12.004129 39 1 0 3.072590 4.797649 8.685239 40 1 0 1.460714 5.884171 7.161731 41 1 0 1.945491 8.504570 2.369604 42 1 0 0.500682 10.889585 -0.871969 43 1 0 -1.373830 11.707985 0.599931 44 1 0 -0.910523 10.826673 5.195701 45 1 0 0.187952 9.910935 6.236566 46 1 0 -0.383976 6.452761 3.711919 47 1 0 -2.151510 6.493592 3.618076 48 1 0 -1.181182 7.376826 2.433268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829069 0.000000 3 F 8.625004 5.410432 0.000000 4 O 4.656844 4.216297 4.776672 0.000000 5 N 5.378781 3.434943 5.616181 3.003072 0.000000 6 N 6.179225 4.712082 5.779360 3.122542 1.348209 7 N 7.490946 4.551507 5.739484 4.791096 2.185591 8 N 2.551755 5.222772 7.406994 2.813234 4.511616 9 N 9.329700 12.578298 13.263010 9.037323 10.424310 10 C 7.348619 5.181657 5.817917 4.227505 2.074583 11 C 6.310974 3.328009 5.588893 4.112494 1.344604 12 C 3.966629 2.912362 5.886402 2.415820 1.439876 13 C 3.993758 2.859989 4.866710 1.402351 2.492777 14 C 2.842495 3.063290 5.791091 2.435926 3.824628 15 C 3.753258 3.991300 5.470959 2.900247 5.032948 16 C 1.733293 4.198893 7.108841 2.963857 4.295419 17 C 1.713126 6.227993 9.483276 5.008881 5.941130 18 C 2.539030 6.266515 8.776988 4.119176 5.452592 19 C 8.173692 11.466190 12.351981 8.007629 9.417454 20 C 3.976255 7.542339 9.512577 4.796846 6.225622 21 C 4.691147 8.609346 10.869267 6.120280 7.218696 22 C 6.062009 9.830009 11.688122 7.001311 8.158419 23 C 6.750512 10.111399 11.294020 6.797999 8.233726 24 C 6.282119 9.224422 9.995183 5.635808 7.377990 25 C 4.969769 7.914235 9.033648 4.504021 6.329388 26 C 5.198329 2.365994 3.613904 2.345140 2.879576 27 C 6.351735 3.615600 2.342618 2.632899 3.659288 28 C 7.499927 4.069113 1.341349 4.014318 4.607533 29 C 7.729730 3.612056 2.345132 4.923592 4.944965 30 C 6.817922 2.344418 3.600646 4.775942 4.393526 31 C 5.516380 1.357507 4.053282 3.665505 3.359999 32 H 8.261059 6.232194 6.229426 4.908822 3.112520 33 H 6.238681 2.677961 5.791919 4.642684 2.127133 34 H 4.172384 4.758486 5.715110 0.970468 3.405157 35 H 2.838189 2.351688 6.086712 3.346845 4.021722 36 H 2.445660 7.117572 10.556638 6.066774 6.843553 37 H 4.413759 8.606451 11.378504 6.623390 7.436060 38 H 6.758144 10.679567 12.733487 8.021964 9.000556 39 H 7.104838 9.676365 9.854801 5.813102 7.718915 40 H 4.908868 7.316175 8.025744 3.645007 5.825015 41 H 6.506691 4.498666 2.585754 2.238046 3.911988 42 H 8.753594 4.499093 2.583111 5.962552 5.904930 43 H 7.248951 2.555797 4.497688 5.740231 5.050122 44 H 3.702353 2.318732 6.393022 3.345339 2.052953 45 H 3.616371 3.891722 6.706950 2.579131 2.052930 46 H 4.228228 4.803661 5.417892 2.552693 5.201495 47 H 3.541168 4.577942 6.408560 3.896053 5.934569 48 H 4.646250 3.727229 4.683930 3.257784 5.184091 6 7 8 9 10 6 N 0.000000 7 N 2.260892 0.000000 8 N 4.822419 6.672086 0.000000 9 N 9.773405 11.989314 7.608861 0.000000 10 C 1.318526 1.356297 6.124551 10.821522 0.000000 11 C 2.202711 1.316014 5.755364 11.718512 2.080451 12 C 2.434902 3.585358 3.287480 9.919637 3.462243 13 C 3.212626 4.412423 2.960521 9.977624 4.228650 14 C 4.648255 5.820816 2.465670 10.013752 5.718326 15 C 5.700043 6.886225 3.136594 10.290188 6.731169 16 C 4.954243 6.458874 1.300605 8.866873 6.173873 17 C 6.426320 8.089217 2.300858 7.743878 7.684721 18 C 5.701516 7.599847 1.376120 6.844970 7.008460 19 C 8.845059 11.070724 6.467126 1.158867 9.948465 20 C 6.175039 8.263952 2.455389 5.378910 7.470340 21 C 7.143057 9.194688 3.725379 4.819617 8.395214 22 C 7.890854 10.021641 4.864663 3.500806 9.095963 23 C 7.788664 10.009659 5.071725 2.586678 8.964417 24 C 6.908371 9.160168 4.231002 3.503762 8.101035 25 C 6.047936 8.253942 2.852553 4.823023 7.313247 26 C 3.666690 4.168510 4.417996 11.335186 4.292098 27 C 4.046954 4.522002 5.181523 11.559975 4.496372 28 C 5.021871 4.951595 6.523580 12.887432 5.169341 29 C 5.617362 5.085151 7.186252 13.940732 5.637039 30 C 5.345953 4.762609 6.661579 13.763199 5.468629 31 C 4.422224 4.293346 5.338259 12.521778 4.818345 32 H 2.093362 2.143891 6.849356 10.830955 1.077111 33 H 3.225294 2.145101 6.092643 12.481336 3.138543 34 H 3.441184 5.353397 2.001062 8.161754 4.678466 35 H 5.075271 5.883976 3.315425 10.918080 6.020532 36 H 7.312425 8.950449 3.339673 7.700190 8.550490 37 H 7.507321 9.423832 4.067262 5.621163 8.739565 38 H 8.739350 10.821812 5.822283 3.478930 9.910409 39 H 7.118762 9.376319 4.866749 3.484937 8.244992 40 H 5.548919 7.730766 2.497083 5.636261 6.806227 41 H 3.979536 4.870712 4.937484 10.789140 4.540053 42 H 6.530799 5.772602 8.255028 14.950424 6.406847 43 H 6.101668 5.247181 7.413233 14.648390 6.134206 44 H 3.278207 3.907052 3.767495 10.646649 4.105195 45 H 2.596549 4.192450 2.685319 8.939488 3.798377 46 H 5.619707 7.053531 2.930196 9.537898 6.699497 47 H 6.658084 7.845085 3.443719 10.479569 7.723107 48 H 5.901779 6.797167 4.136757 11.234240 6.777469 11 12 13 14 15 11 C 0.000000 12 C 2.507492 0.000000 13 C 3.426939 1.547503 0.000000 14 C 4.698551 2.530397 1.561129 0.000000 15 C 5.861104 3.896547 2.548969 1.529006 0.000000 16 C 5.369036 2.891655 2.505609 1.499202 2.477743 17 C 7.061189 4.642940 4.775899 3.903956 4.685747 18 C 6.700547 4.260872 4.244027 3.657667 4.329552 19 C 10.726436 8.843498 8.896626 8.886681 9.195251 20 C 7.537189 5.240658 5.257458 4.914581 5.441771 21 C 8.495630 6.283405 6.501575 6.128400 6.734157 22 C 9.452829 7.360925 7.564893 7.319995 7.836865 23 C 9.557511 7.552623 7.597666 7.512106 7.872112 24 C 8.716465 6.711556 6.566850 6.564448 6.804944 25 C 7.673520 5.513249 5.313570 5.206448 5.503889 26 C 3.272106 2.526763 1.516911 2.515673 3.005900 27 C 3.979678 3.630198 2.524335 3.557450 3.574425 28 C 4.563796 4.767140 3.792832 4.698192 4.578838 29 C 4.595423 5.104092 4.332911 5.070867 5.084125 30 C 3.987307 4.385670 3.832032 4.403618 4.703265 31 C 3.276388 3.084968 2.547517 3.130451 3.707535 32 H 3.119893 4.447628 5.127866 6.640191 7.571824 33 H 1.077384 2.827669 3.677450 4.707320 5.882587 34 H 4.652846 2.617255 1.920181 2.505693 3.040652 35 H 4.650623 2.758514 2.158494 1.090114 2.155236 36 H 7.931865 5.585979 5.826702 4.937436 5.690530 37 H 8.646749 6.439052 6.792883 6.298272 7.021400 38 H 10.263911 8.222188 8.525296 8.251434 8.816783 39 H 9.039314 7.172804 6.907061 7.035371 7.137398 40 H 7.155843 5.029528 4.594368 4.575020 4.723043 41 H 4.471113 3.882941 2.718491 3.785193 3.665335 42 H 5.418766 6.151035 5.412202 6.114644 6.041174 43 H 4.457498 5.044655 4.676066 5.090824 5.453517 44 H 2.653067 1.086915 2.180419 2.667933 4.137288 45 H 3.279074 1.087603 2.157068 2.840148 4.205570 46 H 6.161888 4.167622 2.765956 2.155793 1.088097 47 H 6.755828 4.689157 3.499580 2.165697 1.088619 48 H 5.811347 4.236013 2.803074 2.164681 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.425409 0.000000 18 C 2.222775 1.367128 0.000000 19 C 7.717340 6.598693 5.686109 0.000000 20 C 3.586004 2.530526 1.466151 4.220048 0.000000 21 C 4.711682 3.019424 2.496237 3.709493 1.398137 22 C 5.962643 4.395018 3.763842 2.447144 2.416661 23 C 6.306149 5.195537 4.258303 1.427813 2.792236 24 C 5.521383 4.933846 3.752536 2.448201 2.416609 25 C 4.140993 3.756438 2.478202 3.711444 1.397559 26 C 3.835266 6.192556 5.728592 10.280592 6.745022 27 C 4.832324 7.195246 6.543432 10.566939 7.381753 28 C 6.074867 8.472253 7.887048 11.912203 8.757766 29 C 6.521071 8.908566 8.512575 12.927071 9.528911 30 C 5.824398 8.126208 7.909461 12.702175 9.051467 31 C 4.494981 6.773407 6.558167 11.442459 7.717279 32 H 7.039822 8.459053 7.685552 10.041038 7.979465 33 H 5.485208 7.208776 7.030515 11.452472 8.019827 34 H 2.503648 4.249301 3.238409 7.107530 3.831383 35 H 2.116673 4.255869 4.324773 9.777414 5.690272 36 H 3.480403 1.076056 2.205487 6.594700 2.930947 37 H 4.819558 2.726487 2.720139 4.572629 2.154179 38 H 6.850001 5.056390 4.635802 2.664717 3.396908 39 H 6.159558 5.870826 4.619178 2.667142 3.396641 40 H 3.755859 4.023299 2.673797 4.583905 2.142620 41 H 4.855593 7.116030 6.287208 9.838415 6.944578 42 H 7.578585 9.968319 9.584857 13.950860 10.597861 43 H 6.467109 8.670231 8.595819 13.570307 9.808510 44 H 3.050654 4.666859 4.602594 9.546734 5.747201 45 H 2.621848 3.920347 3.444850 7.860531 4.307031 46 H 2.745750 4.790409 4.148549 8.479560 5.022507 47 H 2.700174 4.528976 4.396955 9.376832 5.560219 48 H 3.427234 5.715111 5.378402 10.156587 6.479547 21 22 23 24 25 21 C 0.000000 22 C 1.381194 0.000000 23 C 2.404696 1.398172 0.000000 24 C 2.780672 2.419161 1.396987 0.000000 25 C 2.407824 2.781466 2.405197 1.382456 0.000000 26 C 8.010447 9.054316 9.017916 7.917477 6.705567 27 C 8.711341 9.629387 9.397465 8.181053 7.086243 28 C 10.088222 11.011391 10.762528 9.527833 8.452539 29 C 10.816235 11.836508 11.716785 10.542344 9.389623 30 C 10.267553 11.381444 11.422412 10.346391 9.112522 31 C 8.909752 10.042611 10.138067 9.111315 7.850428 32 H 8.859772 9.422989 9.178457 8.326460 7.691815 33 H 8.965845 10.018739 10.224581 9.407353 8.281613 34 H 5.161861 6.039024 5.864704 4.735525 3.559314 35 H 6.795795 8.059339 8.379485 7.516664 6.144856 36 H 2.916147 4.237658 5.263259 5.278205 4.283543 37 H 1.081002 2.127647 3.379902 3.861484 3.391662 38 H 2.141451 1.080256 2.149756 3.396617 3.861688 39 H 3.860971 3.396955 2.148863 1.080315 2.142152 40 H 3.384470 3.861224 3.385782 2.138434 1.079798 41 H 8.297459 9.103387 8.738237 7.465178 6.468017 42 H 11.891433 12.903198 12.758012 11.564105 10.430518 43 H 10.972640 12.136857 12.263517 11.238033 9.974264 44 H 6.688002 7.863557 8.214869 7.471948 6.225748 45 H 5.276147 6.330550 6.569928 5.821109 4.656987 46 H 6.378094 7.351719 7.219063 6.058821 4.838061 47 H 6.761581 7.902699 8.040237 7.066830 5.765423 48 H 7.788487 8.875648 8.857924 7.737300 6.466790 26 27 28 29 30 26 C 0.000000 27 C 1.390842 0.000000 28 C 2.398655 1.382612 0.000000 29 C 2.816027 2.424465 1.382412 0.000000 30 C 2.437074 2.783414 2.377692 1.387731 0.000000 31 C 1.389658 2.373258 2.711950 2.385199 1.380110 32 H 5.183495 5.182827 5.782359 6.348296 6.342705 33 H 3.340236 4.224856 4.646633 4.370496 3.508220 34 H 3.183017 3.590407 4.972396 5.854282 5.615973 35 H 2.705438 3.936474 4.874057 4.942965 4.030482 36 H 7.235962 8.264002 9.534044 9.935011 9.104289 37 H 8.304169 9.142883 10.501399 11.113252 10.441445 38 H 10.027474 10.649621 12.032222 12.824568 12.320945 39 H 8.147567 8.229589 9.529068 10.638405 10.582141 40 H 5.892478 6.152788 7.500140 8.492522 8.311986 41 H 2.140567 1.078112 2.142557 3.396468 3.861432 42 H 3.895370 3.394929 2.139103 1.079619 2.158967 43 H 3.399962 3.862728 3.372343 2.159775 1.079916 44 H 2.887011 4.182730 5.160534 5.220508 4.249728 45 H 3.444928 4.433607 5.670266 6.125476 5.453000 46 H 3.359191 3.616839 4.722803 5.487924 5.324361 47 H 3.998257 4.617604 5.529447 5.916083 5.449250 48 H 2.664536 3.043432 3.800999 4.218034 3.951751 31 32 33 34 35 31 C 0.000000 32 H 5.784929 0.000000 33 H 2.897886 4.150035 0.000000 34 H 4.418031 5.319479 5.200115 0.000000 35 H 2.795798 7.020208 4.412447 3.510863 0.000000 36 H 7.755267 9.303789 8.052688 5.284452 5.196720 37 H 9.066052 9.275602 9.017865 5.699281 6.814714 38 H 10.967960 10.217474 10.811839 7.063281 8.930249 39 H 9.418718 8.366678 9.793662 5.001693 8.048080 40 H 7.106868 7.202960 7.770190 2.753720 5.593361 41 H 3.357589 5.080158 4.917394 3.149791 4.415068 42 H 3.376613 7.039594 5.143382 6.903032 5.941014 43 H 2.128565 7.028484 3.755589 6.533559 4.520534 44 H 2.960268 5.149506 2.562771 3.526834 2.457739 45 H 4.132077 4.662042 3.720874 2.376762 3.251340 46 H 4.351166 7.430384 6.361098 2.581160 3.053565 47 H 4.501219 8.586115 6.690165 3.872756 2.513859 48 H 3.199965 7.619244 5.749622 3.675958 2.478452 36 37 38 39 40 36 H 0.000000 37 H 2.283546 0.000000 38 H 4.694993 2.453450 0.000000 39 H 6.291100 4.941749 4.287088 0.000000 40 H 4.752811 4.282704 4.941461 2.469767 0.000000 41 H 8.189366 8.841155 10.147748 7.409376 5.483245 42 H 10.990031 12.191755 13.895900 11.621816 9.513998 43 H 9.595153 11.060905 13.042062 11.528035 9.220014 44 H 5.530418 6.675729 8.660017 8.024413 5.823776 45 H 4.820575 5.442162 7.169068 6.361040 4.323272 46 H 5.807048 6.822092 8.376484 6.278627 3.953148 47 H 5.430820 6.960007 8.834563 7.472856 5.096768 48 H 6.718926 8.081145 9.867299 7.989610 5.618362 41 42 43 44 45 41 H 0.000000 42 H 4.275929 0.000000 43 H 4.940800 2.519933 0.000000 44 H 4.640669 6.229935 4.702390 0.000000 45 H 4.474393 7.182396 6.118840 1.768791 0.000000 46 H 3.382033 6.440502 6.187218 4.648653 4.319713 47 H 4.731610 6.820512 6.074857 4.775410 4.899776 48 H 3.324446 5.108105 4.707141 4.427837 4.770882 46 47 48 46 H 0.000000 47 H 1.770494 0.000000 48 H 1.767593 1.767883 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393424 0.0703518 0.0656439 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.7055959893 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.6657734397 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65150.chk" B after Tr= 0.000016 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= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1366 9. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2194 1119. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54787844 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 -0.000000257 0.000000491 -0.000000543 2 9 0.000000984 0.000001053 0.000000247 3 9 0.000001005 0.000000761 0.000000459 4 8 0.000000110 0.000000009 0.000000086 5 7 0.000000731 -0.000000194 0.000000808 6 7 0.000000599 -0.000000461 0.000000851 7 7 0.000001451 -0.000000243 0.000001362 8 7 -0.000000407 -0.000000004 -0.000000500 9 7 -0.000002123 -0.000002259 -0.000000547 10 6 0.000000935 -0.000000397 0.000001120 11 6 0.000001159 0.000000091 0.000000984 12 6 0.000000531 0.000000162 0.000000332 13 6 0.000000315 0.000000312 0.000000100 14 6 0.000000103 0.000000654 -0.000000299 15 6 -0.000000083 0.000000854 -0.000000545 16 6 -0.000000217 0.000000346 -0.000000419 17 6 -0.000000814 0.000000068 -0.000000626 18 6 -0.000000764 -0.000000217 -0.000000514 19 6 -0.000001879 -0.000001939 -0.000000536 20 6 -0.000001002 -0.000000693 -0.000000436 21 6 -0.000001277 -0.000000919 -0.000000534 22 6 -0.000001533 -0.000001338 -0.000000596 23 6 -0.000001550 -0.000001532 -0.000000468 24 6 -0.000001326 -0.000001268 -0.000000432 25 6 -0.000001056 -0.000000836 -0.000000530 26 6 0.000000653 0.000000656 0.000000239 27 6 0.000000700 0.000000556 0.000000283 28 6 0.000001017 0.000000840 0.000000366 29 6 0.000001291 0.000001190 0.000000474 30 6 0.000001292 0.000001253 0.000000423 31 6 0.000000975 0.000000998 0.000000274 32 1 0.000000948 -0.000000841 0.000001403 33 1 0.000001237 0.000000440 0.000000901 34 1 -0.000000137 -0.000000142 -0.000000035 35 1 0.000000321 0.000000892 -0.000000265 36 1 -0.000000827 -0.000000040 -0.000000775 37 1 -0.000001188 -0.000000799 -0.000000625 38 1 -0.000001704 -0.000001529 -0.000000615 39 1 -0.000001385 -0.000001394 -0.000000436 40 1 -0.000000904 -0.000000645 -0.000000443 41 1 0.000000470 0.000000287 0.000000248 42 1 0.000001543 0.000001384 0.000000557 43 1 0.000001525 0.000001516 0.000000463 44 1 0.000000586 0.000000371 0.000000328 45 1 0.000000221 -0.000000148 0.000000315 46 1 -0.000000235 0.000000560 -0.000000575 47 1 -0.000000212 0.000001036 -0.000000836 48 1 0.000000178 0.000001054 -0.000000492 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002259 RMS 0.000000860 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000150 RMS 0.000000030 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 87 DE= -4.09D-12 DEPred=-2.76D-11 R= 1.48D-01 Trust test= 1.48D-01 RLast= 9.85D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 0 1 1 -1 0 0 Eigenvalues --- 0.00152 0.00177 0.00300 0.00366 0.00697 Eigenvalues --- 0.00867 0.01133 0.01362 0.01699 0.01769 Eigenvalues --- 0.01837 0.01870 0.01940 0.02112 0.02126 Eigenvalues --- 0.02183 0.02193 0.02221 0.02230 0.02237 Eigenvalues --- 0.02247 0.02257 0.02267 0.02281 0.02292 Eigenvalues --- 0.02305 0.02311 0.02318 0.02335 0.02398 Eigenvalues --- 0.02502 0.02591 0.02657 0.03780 0.04560 Eigenvalues --- 0.04924 0.05014 0.05393 0.05458 0.05598 Eigenvalues --- 0.05707 0.05999 0.06453 0.06741 0.07329 Eigenvalues --- 0.07672 0.08151 0.08357 0.09532 0.12790 Eigenvalues --- 0.15463 0.15592 0.15890 0.15927 0.15996 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16017 Eigenvalues --- 0.16033 0.16140 0.16224 0.16702 0.17156 Eigenvalues --- 0.19035 0.19613 0.20960 0.22060 0.22235 Eigenvalues --- 0.22697 0.23015 0.23129 0.23775 0.24088 Eigenvalues --- 0.24469 0.24641 0.24900 0.25005 0.25009 Eigenvalues --- 0.25547 0.25813 0.26043 0.26289 0.27364 Eigenvalues --- 0.29688 0.29842 0.30659 0.30975 0.32501 Eigenvalues --- 0.33751 0.34596 0.34775 0.34989 0.35050 Eigenvalues --- 0.35134 0.35302 0.35506 0.35880 0.35953 Eigenvalues --- 0.35992 0.36022 0.36036 0.36066 0.36188 Eigenvalues --- 0.36496 0.36549 0.36681 0.37348 0.38257 Eigenvalues --- 0.39250 0.41403 0.41621 0.42911 0.43073 Eigenvalues --- 0.43461 0.44217 0.46133 0.46448 0.47198 Eigenvalues --- 0.47260 0.47531 0.47995 0.48320 0.48568 Eigenvalues --- 0.48838 0.50150 0.50904 0.52506 0.52834 Eigenvalues --- 0.53076 0.53795 0.54839 0.56141 0.60799 Eigenvalues --- 0.64726 0.68730 1.29211 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 87 86 85 84 83 82 81 80 79 78 RFO step: Lambda=-1.85426774D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.62812 0.37188 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001333 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27545 0.00000 0.00000 0.00000 0.00000 3.27545 R2 3.23734 -0.00000 -0.00000 -0.00000 -0.00000 3.23734 R3 2.56532 -0.00000 0.00000 -0.00000 -0.00000 2.56532 R4 2.53478 -0.00000 -0.00000 0.00000 -0.00000 2.53478 R5 2.65006 0.00000 -0.00000 0.00000 0.00000 2.65006 R6 1.83392 0.00000 0.00000 -0.00000 -0.00000 1.83392 R7 2.54775 -0.00000 -0.00000 0.00000 -0.00000 2.54774 R8 2.54093 0.00000 0.00000 -0.00000 0.00000 2.54093 R9 2.72097 -0.00000 -0.00000 0.00000 0.00000 2.72097 R10 2.49165 0.00000 0.00000 0.00000 0.00000 2.49165 R11 2.56303 -0.00000 0.00000 -0.00000 -0.00000 2.56303 R12 2.48691 0.00000 -0.00000 0.00000 0.00000 2.48691 R13 2.45779 -0.00000 -0.00000 -0.00000 -0.00000 2.45779 R14 2.60049 0.00000 0.00000 0.00000 0.00000 2.60049 R15 2.18994 -0.00000 0.00000 -0.00000 -0.00000 2.18994 R16 2.03545 -0.00000 -0.00000 -0.00000 -0.00000 2.03545 R17 2.03596 0.00000 0.00000 0.00000 0.00000 2.03596 R18 2.92436 0.00000 0.00000 -0.00000 0.00000 2.92436 R19 2.05397 0.00000 -0.00000 0.00000 0.00000 2.05397 R20 2.05527 0.00000 -0.00000 0.00000 0.00000 2.05527 R21 2.95011 -0.00000 -0.00000 0.00000 -0.00000 2.95011 R22 2.86655 0.00000 0.00000 0.00000 0.00000 2.86655 R23 2.88940 -0.00000 0.00000 -0.00000 0.00000 2.88940 R24 2.83308 0.00000 0.00000 0.00000 0.00000 2.83308 R25 2.06002 -0.00000 -0.00000 0.00000 0.00000 2.06002 R26 2.05621 0.00000 0.00000 -0.00000 0.00000 2.05621 R27 2.05719 -0.00000 0.00000 0.00000 0.00000 2.05719 R28 2.05700 0.00000 -0.00000 0.00000 -0.00000 2.05700 R29 2.58350 0.00000 0.00000 0.00000 0.00000 2.58350 R30 2.03345 -0.00000 -0.00000 -0.00000 -0.00000 2.03345 R31 2.77062 0.00000 0.00000 0.00000 0.00000 2.77062 R32 2.69818 -0.00000 -0.00000 0.00000 0.00000 2.69818 R33 2.64210 0.00000 0.00000 -0.00000 0.00000 2.64210 R34 2.64100 0.00000 0.00000 0.00000 0.00000 2.64100 R35 2.61008 0.00000 -0.00000 0.00000 -0.00000 2.61008 R36 2.04280 -0.00000 -0.00000 0.00000 -0.00000 2.04280 R37 2.64216 0.00000 0.00000 0.00000 0.00000 2.64216 R38 2.04139 0.00000 -0.00000 0.00000 0.00000 2.04139 R39 2.63992 0.00000 -0.00000 0.00000 -0.00000 2.63992 R40 2.61246 0.00000 0.00000 0.00000 0.00000 2.61246 R41 2.04150 0.00000 -0.00000 0.00000 0.00000 2.04150 R42 2.04052 0.00000 -0.00000 0.00000 -0.00000 2.04052 R43 2.62831 0.00000 0.00000 -0.00000 0.00000 2.62831 R44 2.62607 0.00000 -0.00000 0.00000 -0.00000 2.62607 R45 2.61276 0.00000 -0.00000 0.00000 -0.00000 2.61276 R46 2.03734 0.00000 0.00000 -0.00000 0.00000 2.03734 R47 2.61238 0.00000 0.00000 -0.00000 0.00000 2.61238 R48 2.62243 0.00000 -0.00000 0.00000 -0.00000 2.62243 R49 2.04018 0.00000 0.00000 -0.00000 0.00000 2.04018 R50 2.60803 -0.00000 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0.00534 D116 3.13996 -0.00000 0.00000 -0.00000 0.00000 3.13996 D117 -0.00564 -0.00000 -0.00000 0.00000 -0.00000 -0.00564 D118 3.13151 0.00000 -0.00000 0.00000 -0.00000 3.13151 D119 -3.14016 -0.00000 -0.00000 0.00000 -0.00000 -3.14016 D120 -0.00302 -0.00000 0.00000 -0.00000 -0.00000 -0.00302 D121 3.11986 0.00000 0.00000 -0.00000 0.00000 3.11986 D122 0.00151 0.00000 0.00000 0.00000 0.00000 0.00151 D123 -0.01739 0.00000 0.00000 -0.00000 0.00000 -0.01739 D124 -3.13574 0.00000 -0.00000 0.00000 0.00000 -3.13574 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000084 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-7.807690D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901152 8.086281 6.690733 2 9 0 -1.728368 11.014384 3.034129 3 9 0 2.309231 9.219940 -0.088457 4 8 0 1.183023 8.321558 4.465790 5 7 0 1.082106 11.276532 4.991512 6 7 0 2.353303 11.065663 5.388071 7 7 0 2.189117 12.999835 4.228910 8 7 0 -0.473192 7.322539 6.508630 9 7 0 3.562761 4.013001 12.045127 10 6 0 2.973051 12.125784 4.907899 11 6 0 1.006471 12.426894 4.299481 12 6 0 0.044188 10.308588 5.234526 13 6 0 0.064049 9.132851 4.228537 14 6 0 -1.251569 8.307419 4.386444 15 6 0 -1.243539 7.077582 3.477986 16 6 0 -1.419509 7.883122 5.814510 17 6 0 -2.169791 7.365895 8.062212 18 6 0 -0.873570 7.026029 7.791394 19 6 0 2.812864 4.525979 11.325767 20 6 0 0.072005 6.389152 8.713280 21 6 0 -0.186735 6.321743 10.085613 22 6 0 0.705719 5.710479 10.944437 23 6 0 1.886741 5.156828 10.440907 24 6 0 2.159065 5.225021 9.072418 25 6 0 1.257285 5.835945 8.221097 26 6 0 0.181200 9.636755 2.802572 27 6 0 1.215628 9.197571 1.983110 28 6 0 1.303581 9.659257 0.682831 29 6 0 0.394439 10.553036 0.148337 30 6 0 -0.638784 11.002664 0.958324 31 6 0 -0.723226 10.538857 2.255420 32 1 0 4.028625 12.277111 5.059662 33 1 0 0.081386 12.794391 3.887265 34 1 0 1.035047 7.887698 5.321171 35 1 0 -2.084296 8.956776 4.115796 36 1 0 -2.728249 7.215771 8.969673 37 1 0 -1.085731 6.764829 10.490639 38 1 0 0.501042 5.664409 12.004125 39 1 0 3.072612 4.797694 8.685246 40 1 0 1.460733 5.884209 7.161737 41 1 0 1.945486 8.504564 2.369601 42 1 0 0.500680 10.889585 -0.871969 43 1 0 -1.373828 11.707990 0.599934 44 1 0 -0.910518 10.826675 5.195703 45 1 0 0.187957 9.910933 6.236565 46 1 0 -0.383985 6.452762 3.711915 47 1 0 -2.151519 6.493598 3.618077 48 1 0 -1.181192 7.376831 2.433268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829075 0.000000 3 F 8.625004 5.410432 0.000000 4 O 4.656846 4.216297 4.776672 0.000000 5 N 5.378792 3.434943 5.616181 3.003071 0.000000 6 N 6.179235 4.712081 5.779359 3.122542 1.348209 7 N 7.490956 4.551506 5.739485 4.791097 2.185591 8 N 2.551755 5.222771 7.406994 2.813233 4.511613 9 N 9.329701 12.578295 13.263009 9.037321 10.424299 10 C 7.348629 5.181657 5.817917 4.227505 2.074583 11 C 6.310985 3.328009 5.588894 4.112495 1.344604 12 C 3.966638 2.912362 5.886402 2.415820 1.439876 13 C 3.993762 2.859989 4.866710 1.402351 2.492777 14 C 2.842494 3.063291 5.791091 2.435926 3.824628 15 C 3.753252 3.991300 5.470958 2.900248 5.032948 16 C 1.733293 4.198894 7.108840 2.963857 4.295421 17 C 1.713126 6.227997 9.483277 5.008883 5.941138 18 C 2.539030 6.266516 8.776988 4.119177 5.452594 19 C 8.173693 11.466187 12.351981 8.007627 9.417445 20 C 3.976255 7.542338 9.512577 4.796846 6.225620 21 C 4.691147 8.609352 10.869273 6.120287 7.218709 22 C 6.062009 9.830013 11.688127 7.001316 8.158427 23 C 6.750512 10.111396 11.294020 6.797997 8.233719 24 C 6.282120 9.224413 9.995177 5.635799 7.377969 25 C 4.969770 7.914226 9.033642 4.504011 6.329367 26 C 5.198332 2.365994 3.613904 2.345141 2.879576 27 C 6.351736 3.615600 2.342618 2.632899 3.659288 28 C 7.499928 4.069113 1.341349 4.014318 4.607533 29 C 7.729732 3.612056 2.345132 4.923592 4.944965 30 C 6.817926 2.344418 3.600646 4.775942 4.393526 31 C 5.516384 1.357507 4.053282 3.665506 3.359998 32 H 8.261069 6.232194 6.229425 4.908822 3.112520 33 H 6.238691 2.677962 5.791921 4.642685 2.127133 34 H 4.172386 4.758486 5.715110 0.970468 3.405156 35 H 2.838189 2.351688 6.086713 3.346844 4.021722 36 H 2.445659 7.117577 10.556638 6.066776 6.843562 37 H 4.413759 8.606464 11.378515 6.623402 7.436086 38 H 6.758144 10.679575 12.733495 8.021972 9.000572 39 H 7.104839 9.676351 9.854790 5.813087 7.718882 40 H 4.908870 7.316161 8.025732 3.644987 5.824979 41 H 6.506692 4.498666 2.585754 2.238046 3.911988 42 H 8.753596 4.499093 2.583111 5.962552 5.904930 43 H 7.248954 2.555797 4.497688 5.740231 5.050121 44 H 3.702364 2.318732 6.393022 3.345339 2.052953 45 H 3.616382 3.891722 6.706951 2.579131 2.052930 46 H 4.228223 4.803660 5.417888 2.552693 5.201495 47 H 3.541159 4.577943 6.408559 3.896053 5.934569 48 H 4.646245 3.727227 4.683930 3.257786 5.184091 6 7 8 9 10 6 N 0.000000 7 N 2.260892 0.000000 8 N 4.822416 6.672083 0.000000 9 N 9.773394 11.989300 7.608861 0.000000 10 C 1.318526 1.356297 6.124548 10.821508 0.000000 11 C 2.202711 1.316015 5.755361 11.718500 2.080451 12 C 2.434902 3.585358 3.287478 9.919630 3.462243 13 C 3.212626 4.412423 2.960520 9.977621 4.228649 14 C 4.648254 5.820817 2.465671 10.013752 5.718326 15 C 5.700042 6.886225 3.136597 10.290194 6.731168 16 C 4.954244 6.458875 1.300604 8.866873 6.173874 17 C 6.426328 8.089226 2.300858 7.743879 7.684730 18 C 5.701518 7.599849 1.376120 6.844970 7.008462 19 C 8.845049 11.070712 6.467126 1.158867 9.948454 20 C 6.175038 8.263950 2.455389 5.378910 7.470338 21 C 7.143071 9.194703 3.725381 4.819617 8.395229 22 C 7.890863 10.021651 4.864664 3.500806 9.095973 23 C 7.788656 10.009650 5.071725 2.586678 8.964408 24 C 6.908346 9.160142 4.231001 3.503763 8.101008 25 C 6.047912 8.253919 2.852552 4.823024 7.313222 26 C 3.666690 4.168510 4.417995 11.335183 4.292097 27 C 4.046953 4.522002 5.181523 11.559973 4.496372 28 C 5.021870 4.951596 6.523580 12.887431 5.169341 29 C 5.617361 5.085152 7.186252 13.940729 5.637039 30 C 5.345953 4.762609 6.661578 13.763196 5.468628 31 C 4.422223 4.293346 5.338259 12.521775 4.818345 32 H 2.093362 2.143891 6.849353 10.830940 1.077111 33 H 3.225294 2.145101 6.092641 12.481326 3.138543 34 H 3.441182 5.353396 2.001062 8.161752 4.678464 35 H 5.075270 5.883977 3.315424 10.918079 6.020531 36 H 7.312435 8.950459 3.339673 7.700192 8.550500 37 H 7.507351 9.423862 4.067265 5.621163 8.739596 38 H 8.739370 10.821831 5.822284 3.478930 9.910430 39 H 7.118722 9.376279 4.866747 3.484937 8.244949 40 H 5.548877 7.730727 2.497080 5.636261 6.806185 41 H 3.979536 4.870713 4.937483 10.789139 4.540053 42 H 6.530798 5.772602 8.255028 14.950422 6.406846 43 H 6.101667 5.247181 7.413232 14.648386 6.134205 44 H 3.278208 3.907051 3.767492 10.646642 4.105195 45 H 2.596549 4.192450 2.685316 8.939480 3.798377 46 H 5.619706 7.053531 2.930202 9.537906 6.699496 47 H 6.658083 7.845085 3.443722 10.479577 7.723107 48 H 5.901779 6.797167 4.136761 11.234246 6.777469 11 12 13 14 15 11 C 0.000000 12 C 2.507493 0.000000 13 C 3.426939 1.547503 0.000000 14 C 4.698551 2.530397 1.561129 0.000000 15 C 5.861104 3.896547 2.548969 1.529006 0.000000 16 C 5.369037 2.891657 2.505609 1.499202 2.477742 17 C 7.061197 4.642947 4.775902 3.903956 4.685745 18 C 6.700549 4.260874 4.244028 3.657667 4.329553 19 C 10.726426 8.843491 8.896624 8.886681 9.195257 20 C 7.537187 5.240657 5.257458 4.914582 5.441774 21 C 8.495642 6.283415 6.501581 6.128402 6.734157 22 C 9.452837 7.360931 7.564898 7.319997 7.836866 23 C 9.557503 7.552618 7.597664 7.512106 7.872117 24 C 8.716444 6.711540 6.566842 6.564447 6.804952 25 C 7.673499 5.513233 5.313561 5.206447 5.503897 26 C 3.272107 2.526763 1.516911 2.515673 3.005899 27 C 3.979680 3.630198 2.524335 3.557449 3.574424 28 C 4.563797 4.767141 3.792832 4.698192 4.578837 29 C 4.595424 5.104092 4.332911 5.070867 5.084124 30 C 3.987308 4.385670 3.832032 4.403618 4.703264 31 C 3.276389 3.084967 2.547518 3.130451 3.707535 32 H 3.119893 4.447628 5.127866 6.640191 7.571824 33 H 1.077384 2.827669 3.677450 4.707321 5.882588 34 H 4.652845 2.617254 1.920180 2.505693 3.040654 35 H 4.650624 2.758514 2.158494 1.090114 2.155236 36 H 7.931874 5.585986 5.826705 4.937435 5.690526 37 H 8.646775 6.439073 6.792896 6.298276 7.021397 38 H 10.263927 8.222200 8.525304 8.251437 8.816783 39 H 9.039280 7.172780 6.907047 7.035369 7.137409 40 H 7.155808 5.029500 4.594351 4.575017 4.723055 41 H 4.471114 3.882941 2.718491 3.785193 3.665334 42 H 5.418767 6.151035 5.412202 6.114644 6.041173 43 H 4.457498 5.044655 4.676066 5.090824 5.453516 44 H 2.653066 1.086915 2.180420 2.667933 4.137288 45 H 3.279073 1.087603 2.157068 2.840148 4.205570 46 H 6.161887 4.167622 2.765955 2.155793 1.088097 47 H 6.755829 4.689157 3.499580 2.165697 1.088619 48 H 5.811347 4.236013 2.803074 2.164681 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.425409 0.000000 18 C 2.222775 1.367128 0.000000 19 C 7.717340 6.598694 5.686109 0.000000 20 C 3.586005 2.530527 1.466151 4.220048 0.000000 21 C 4.711683 3.019423 2.496238 3.709493 1.398137 22 C 5.962644 4.395018 3.763842 2.447144 2.416661 23 C 6.306149 5.195538 4.258304 1.427813 2.792237 24 C 5.521382 4.933847 3.752536 2.448202 2.416609 25 C 4.140992 3.756440 2.478202 3.711444 1.397559 26 C 3.835266 6.192558 5.728592 10.280590 6.745022 27 C 4.832324 7.195247 6.543432 10.566937 7.381753 28 C 6.074867 8.472254 7.887049 11.912202 8.757767 29 C 6.521072 8.908567 8.512576 12.927070 9.528911 30 C 5.824399 8.126211 7.909462 12.702172 9.051467 31 C 4.494982 6.773410 6.558168 11.442457 7.717279 32 H 7.039823 8.459062 7.685554 10.041025 7.979463 33 H 5.485210 7.208784 7.030517 11.452463 8.019825 34 H 2.503648 4.249303 3.238410 7.107528 3.831383 35 H 2.116673 4.255869 4.324773 9.777413 5.690271 36 H 3.480403 1.076056 2.205488 6.594702 2.930948 37 H 4.819560 2.726485 2.720139 4.572629 2.154179 38 H 6.850002 5.056389 4.635803 2.664717 3.396908 39 H 6.159557 5.870828 4.619178 2.667142 3.396641 40 H 3.755858 4.023301 2.673797 4.583905 2.142620 41 H 4.855593 7.116031 6.287208 9.838414 6.944578 42 H 7.578585 9.968320 9.584858 13.950858 10.597862 43 H 6.467110 8.670234 8.595820 13.570305 9.808510 44 H 3.050656 4.666867 4.602596 9.546728 5.747200 45 H 2.621850 3.920355 3.444852 7.860524 4.307030 46 H 2.745751 4.790407 4.148551 8.479568 5.022512 47 H 2.700173 4.528970 4.396955 9.376838 5.560221 48 H 3.427233 5.715109 5.378403 10.156593 6.479551 21 22 23 24 25 21 C 0.000000 22 C 1.381194 0.000000 23 C 2.404696 1.398172 0.000000 24 C 2.780672 2.419160 1.396987 0.000000 25 C 2.407824 2.781466 2.405197 1.382456 0.000000 26 C 8.010453 9.054321 9.017914 7.917469 6.705559 27 C 8.711347 9.629392 9.397464 8.181046 7.086236 28 C 10.088228 11.011396 10.762527 9.527826 8.452532 29 C 10.816241 11.836513 11.716784 10.542338 9.389616 30 C 10.267559 11.381448 11.422410 10.346383 9.112515 31 C 8.909758 10.042616 10.138065 9.111307 7.850420 32 H 8.859789 9.423000 9.178448 8.326430 7.691789 33 H 8.965856 10.018746 10.224574 9.407334 8.281594 34 H 5.161868 6.039028 5.864702 4.735517 3.559304 35 H 6.795797 8.059340 8.379485 7.516662 6.144855 36 H 2.916145 4.237657 5.263260 5.278208 4.283546 37 H 1.081002 2.127647 3.379901 3.861484 3.391662 38 H 2.141451 1.080256 2.149756 3.396617 3.861688 39 H 3.860971 3.396955 2.148863 1.080315 2.142152 40 H 3.384470 3.861223 3.385782 2.138434 1.079798 41 H 8.297465 9.103392 8.738236 7.465171 6.468010 42 H 11.891439 12.903203 12.758011 11.564099 10.430512 43 H 10.972646 12.136861 12.263515 11.238026 9.974256 44 H 6.688011 7.863563 8.214864 7.471933 6.225734 45 H 5.276159 6.330557 6.569922 5.821091 4.656968 46 H 6.378095 7.351722 7.219070 6.058832 4.838072 47 H 6.761578 7.902698 8.040243 7.066842 5.765434 48 H 7.788488 8.875651 8.857930 7.737308 6.466797 26 27 28 29 30 26 C 0.000000 27 C 1.390843 0.000000 28 C 2.398656 1.382612 0.000000 29 C 2.816027 2.424465 1.382412 0.000000 30 C 2.437074 2.783414 2.377692 1.387731 0.000000 31 C 1.389658 2.373258 2.711950 2.385199 1.380110 32 H 5.183495 5.182826 5.782359 6.348295 6.342704 33 H 3.340237 4.224857 4.646635 4.370498 3.508222 34 H 3.183017 3.590407 4.972396 5.854282 5.615973 35 H 2.705438 3.936474 4.874057 4.942965 4.030482 36 H 7.235964 8.264003 9.534045 9.935013 9.104292 37 H 8.304182 9.142895 10.501410 11.113263 10.441457 38 H 10.027482 10.649629 12.032230 12.824576 12.320953 39 H 8.147554 8.229577 9.529056 10.638392 10.582128 40 H 5.892463 6.152773 7.500127 8.492509 8.311972 41 H 2.140567 1.078112 2.142557 3.396468 3.861432 42 H 3.895370 3.394929 2.139103 1.079619 2.158967 43 H 3.399962 3.862728 3.372343 2.159775 1.079916 44 H 2.887011 4.182730 5.160534 5.220507 4.249728 45 H 3.444928 4.433607 5.670266 6.125476 5.453000 46 H 3.359189 3.616836 4.722800 5.487921 5.324358 47 H 3.998257 4.617604 5.529447 5.916083 5.449251 48 H 2.664536 3.043433 3.800999 4.218033 3.951750 31 32 33 34 35 31 C 0.000000 32 H 5.784928 0.000000 33 H 2.897888 4.150035 0.000000 34 H 4.418031 5.319477 5.200114 0.000000 35 H 2.795798 7.020207 4.412448 3.510863 0.000000 36 H 7.755270 9.303800 8.052696 5.284454 5.196720 37 H 9.066064 9.275635 9.017889 5.699292 6.814718 38 H 10.967968 10.217497 10.811853 7.063289 8.930251 39 H 9.418705 8.366630 9.793632 5.001680 8.048077 40 H 7.106854 7.202915 7.770159 2.753699 5.593358 41 H 3.357589 5.080158 4.917396 3.149792 4.415068 42 H 3.376613 7.039593 5.143384 6.903033 5.941014 43 H 2.128565 7.028483 3.755590 6.533559 4.520534 44 H 2.960267 5.149506 2.562770 3.526833 2.457738 45 H 4.132077 4.662042 3.720873 2.376760 3.251340 46 H 4.351164 7.430383 6.361098 2.581162 3.053565 47 H 4.501219 8.586115 6.690166 3.872757 2.513859 48 H 3.199963 7.619244 5.749623 3.675961 2.478451 36 37 38 39 40 36 H 0.000000 37 H 2.283539 0.000000 38 H 4.694991 2.453449 0.000000 39 H 6.291104 4.941749 4.287088 0.000000 40 H 4.752816 4.282704 4.941461 2.469767 0.000000 41 H 8.189367 8.841165 10.147756 7.409364 5.483230 42 H 10.990032 12.191766 13.895908 11.621805 9.513986 43 H 9.595156 11.060917 13.042070 11.528023 9.220001 44 H 5.530427 6.675750 8.660029 8.024391 5.823752 45 H 4.820584 5.442186 7.169082 6.361014 4.323241 46 H 5.807045 6.822091 8.376486 6.278641 3.953164 47 H 5.430813 6.959998 8.834559 7.472873 5.096788 48 H 6.718923 8.081144 9.867300 7.989621 5.618373 41 42 43 44 45 41 H 0.000000 42 H 4.275929 0.000000 43 H 4.940800 2.519933 0.000000 44 H 4.640669 6.229934 4.702390 0.000000 45 H 4.474394 7.182397 6.118840 1.768791 0.000000 46 H 3.382031 6.440499 6.187216 4.648653 4.319713 47 H 4.731609 6.820512 6.074857 4.775411 4.899776 48 H 3.324447 5.108104 4.707139 4.427837 4.770882 46 47 48 46 H 0.000000 47 H 1.770494 0.000000 48 H 1.767593 1.767883 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393423 0.0703519 0.0656439 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.7055660969 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.6657435488 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65150.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= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3019 2808. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3124 416. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54787844 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 -0.000000276 0.000000525 -0.000000581 2 9 0.000000988 0.000001042 0.000000245 3 9 0.000001016 0.000000763 0.000000453 4 8 0.000000109 -0.000000010 0.000000090 5 7 0.000000724 -0.000000036 0.000000733 6 7 0.000000657 -0.000000500 0.000000903 7 7 0.000001285 -0.000000185 0.000001301 8 7 -0.000000438 -0.000000046 -0.000000418 9 7 -0.000002064 -0.000002318 -0.000000486 10 6 0.000000982 -0.000000514 0.000001185 11 6 0.000001108 0.000000058 0.000000966 12 6 0.000000494 0.000000125 0.000000346 13 6 0.000000311 0.000000366 0.000000099 14 6 0.000000114 0.000000646 -0.000000298 15 6 -0.000000078 0.000000839 -0.000000555 16 6 -0.000000241 0.000000362 -0.000000425 17 6 -0.000000702 0.000000057 -0.000000641 18 6 -0.000000722 -0.000000236 -0.000000493 19 6 -0.000002092 -0.000001777 -0.000000741 20 6 -0.000001009 -0.000000672 -0.000000523 21 6 -0.000001231 -0.000000909 -0.000000538 22 6 -0.000001387 -0.000001381 -0.000000610 23 6 -0.000001516 -0.000001557 -0.000000457 24 6 -0.000001397 -0.000001283 -0.000000346 25 6 -0.000001032 -0.000000893 -0.000000450 26 6 0.000000695 0.000000631 0.000000208 27 6 0.000000680 0.000000566 0.000000304 28 6 0.000000996 0.000000844 0.000000397 29 6 0.000001306 0.000001180 0.000000466 30 6 0.000001282 0.000001251 0.000000432 31 6 0.000000980 0.000000988 0.000000295 32 1 0.000000990 -0.000000827 0.000001411 33 1 0.000001311 0.000000424 0.000000928 34 1 -0.000000134 -0.000000133 -0.000000051 35 1 0.000000318 0.000000889 -0.000000262 36 1 -0.000000846 -0.000000043 -0.000000747 37 1 -0.000001191 -0.000000756 -0.000000613 38 1 -0.000001695 -0.000001491 -0.000000649 39 1 -0.000001451 -0.000001403 -0.000000430 40 1 -0.000000926 -0.000000673 -0.000000432 41 1 0.000000461 0.000000304 0.000000243 42 1 0.000001543 0.000001386 0.000000554 43 1 0.000001518 0.000001517 0.000000460 44 1 0.000000614 0.000000365 0.000000330 45 1 0.000000219 -0.000000140 0.000000294 46 1 -0.000000243 0.000000566 -0.000000577 47 1 -0.000000214 0.000001040 -0.000000835 48 1 0.000000183 0.000001049 -0.000000486 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002318 RMS 0.000000860 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000272 RMS 0.000000034 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 88 DE= 5.46D-12 DEPred=-7.81D-12 R=-6.99D-01 Trust test=-6.99D-01 RLast= 3.69D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 0 1 1 -1 0 0 Eigenvalues --- 0.00160 0.00229 0.00294 0.00360 0.00690 Eigenvalues --- 0.00862 0.01136 0.01366 0.01698 0.01761 Eigenvalues --- 0.01833 0.01869 0.01940 0.02112 0.02126 Eigenvalues --- 0.02183 0.02193 0.02221 0.02230 0.02237 Eigenvalues --- 0.02246 0.02257 0.02268 0.02281 0.02291 Eigenvalues --- 0.02307 0.02312 0.02318 0.02334 0.02398 Eigenvalues --- 0.02501 0.02591 0.02656 0.03771 0.04559 Eigenvalues --- 0.04847 0.05007 0.05387 0.05446 0.05597 Eigenvalues --- 0.05707 0.06006 0.06420 0.06729 0.07186 Eigenvalues --- 0.07595 0.08138 0.08292 0.09527 0.12788 Eigenvalues --- 0.15386 0.15553 0.15884 0.15922 0.15995 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16017 Eigenvalues --- 0.16032 0.16142 0.16210 0.16693 0.17138 Eigenvalues --- 0.19027 0.19618 0.20959 0.22061 0.22184 Eigenvalues --- 0.22731 0.23017 0.23055 0.23773 0.24067 Eigenvalues --- 0.24472 0.24640 0.24889 0.25006 0.25006 Eigenvalues --- 0.25549 0.25734 0.25982 0.26278 0.27364 Eigenvalues --- 0.29666 0.29792 0.30655 0.30953 0.32503 Eigenvalues --- 0.33747 0.34568 0.34779 0.34991 0.35049 Eigenvalues --- 0.35134 0.35304 0.35504 0.35880 0.35953 Eigenvalues --- 0.35991 0.36020 0.36037 0.36062 0.36187 Eigenvalues --- 0.36496 0.36548 0.36677 0.37340 0.38236 Eigenvalues --- 0.39229 0.41365 0.41504 0.42906 0.43067 Eigenvalues --- 0.43433 0.44205 0.46135 0.46466 0.47188 Eigenvalues --- 0.47258 0.47531 0.47987 0.48322 0.48570 Eigenvalues --- 0.48837 0.50072 0.50899 0.52426 0.52829 Eigenvalues --- 0.53048 0.53788 0.54826 0.56104 0.60777 Eigenvalues --- 0.64654 0.68593 1.29160 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 88 87 86 85 84 83 82 81 80 79 RFO step: Lambda=-2.40092536D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.60348599D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004072 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27545 -0.00000 0.00000 -0.00000 -0.00000 3.27545 R2 3.23734 0.00000 0.00000 0.00000 0.00000 3.23734 R3 2.56532 -0.00000 0.00000 0.00000 0.00000 2.56532 R4 2.53478 0.00000 0.00000 -0.00000 -0.00000 2.53478 R5 2.65006 0.00000 0.00000 -0.00000 -0.00000 2.65006 R6 1.83392 -0.00000 0.00000 -0.00000 -0.00000 1.83392 R7 2.54774 0.00000 0.00000 0.00000 0.00000 2.54775 R8 2.54093 -0.00000 0.00000 0.00000 0.00000 2.54093 R9 2.72097 -0.00000 0.00000 -0.00000 -0.00000 2.72097 R10 2.49165 0.00000 0.00000 -0.00000 -0.00000 2.49165 R11 2.56303 -0.00000 0.00000 -0.00000 -0.00000 2.56303 R12 2.48691 -0.00000 0.00000 -0.00000 -0.00000 2.48691 R13 2.45779 0.00000 0.00000 0.00000 0.00000 2.45779 R14 2.60049 0.00000 0.00000 -0.00000 -0.00000 2.60049 R15 2.18994 0.00000 0.00000 0.00000 0.00000 2.18994 R16 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R17 2.03596 -0.00000 0.00000 -0.00000 -0.00000 2.03596 R18 2.92436 0.00000 0.00000 0.00000 0.00000 2.92436 R19 2.05397 -0.00000 0.00000 -0.00000 -0.00000 2.05397 R20 2.05527 0.00000 0.00000 0.00000 0.00000 2.05527 R21 2.95011 -0.00000 0.00000 0.00000 0.00000 2.95011 R22 2.86655 -0.00000 0.00000 -0.00000 -0.00000 2.86655 R23 2.88940 0.00000 0.00000 -0.00000 -0.00000 2.88940 R24 2.83308 -0.00000 0.00000 -0.00000 -0.00000 2.83308 R25 2.06002 -0.00000 0.00000 -0.00000 -0.00000 2.06002 R26 2.05621 0.00000 0.00000 -0.00000 -0.00000 2.05621 R27 2.05719 -0.00000 0.00000 -0.00000 -0.00000 2.05719 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58350 0.00000 0.00000 -0.00000 -0.00000 2.58350 R30 2.03345 0.00000 0.00000 0.00000 0.00000 2.03345 R31 2.77062 0.00000 0.00000 -0.00000 -0.00000 2.77062 R32 2.69818 -0.00000 0.00000 -0.00000 -0.00000 2.69817 R33 2.64210 -0.00000 0.00000 -0.00000 -0.00000 2.64210 R34 2.64100 -0.00000 0.00000 0.00000 0.00000 2.64100 R35 2.61008 -0.00000 0.00000 0.00000 0.00000 2.61008 R36 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 R37 2.64216 -0.00000 0.00000 -0.00000 -0.00000 2.64216 R38 2.04139 -0.00000 0.00000 -0.00000 -0.00000 2.04139 R39 2.63992 -0.00000 0.00000 0.00000 0.00000 2.63992 R40 2.61246 -0.00000 0.00000 -0.00000 -0.00000 2.61246 R41 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R42 2.04052 0.00000 0.00000 0.00000 0.00000 2.04052 R43 2.62831 -0.00000 0.00000 -0.00000 -0.00000 2.62831 R44 2.62607 -0.00000 0.00000 0.00000 0.00000 2.62607 R45 2.61276 0.00000 0.00000 0.00000 0.00000 2.61276 R46 2.03734 -0.00000 0.00000 0.00000 0.00000 2.03734 R47 2.61238 0.00000 0.00000 0.00000 0.00000 2.61238 R48 2.62243 0.00000 0.00000 0.00000 0.00000 2.62243 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60803 -0.00000 0.00000 -0.00000 -0.00000 2.60803 R51 2.04075 0.00000 0.00000 0.00000 0.00000 2.04075 A1 1.56128 0.00000 0.00000 0.00000 0.00000 1.56128 A2 1.86094 -0.00000 0.00000 0.00000 0.00000 1.86094 A3 1.91584 0.00000 0.00000 -0.00000 -0.00000 1.91584 A4 2.12337 0.00000 0.00000 0.00000 0.00000 2.12337 A5 2.24138 -0.00000 0.00000 -0.00000 -0.00000 2.24138 A6 1.78269 -0.00000 0.00000 -0.00000 -0.00000 1.78269 A7 1.78443 0.00000 0.00000 -0.00000 -0.00000 1.78443 A8 1.95915 0.00000 0.00000 -0.00000 -0.00000 1.95915 A9 2.01394 -0.00000 0.00000 0.00000 0.00000 2.01394 A10 2.12032 -0.00000 0.00000 -0.00000 -0.00000 2.12032 A11 2.14890 0.00000 0.00000 0.00000 0.00000 2.14890 A12 1.92785 -0.00000 0.00000 0.00000 0.00000 1.92785 A13 2.13772 0.00000 0.00000 0.00000 0.00000 2.13772 A14 2.21756 -0.00000 0.00000 -0.00000 -0.00000 2.21756 A15 1.97336 0.00000 0.00000 0.00000 0.00000 1.97336 A16 1.88252 -0.00000 0.00000 -0.00000 -0.00000 1.88252 A17 1.88178 -0.00000 0.00000 0.00000 0.00000 1.88178 A18 1.92858 -0.00000 0.00000 -0.00000 -0.00000 1.92858 A19 1.89594 -0.00000 0.00000 -0.00000 -0.00000 1.89594 A20 1.90001 0.00000 0.00000 -0.00000 -0.00000 1.90001 A21 1.91750 0.00000 0.00000 0.00000 0.00000 1.91750 A22 1.92777 0.00000 0.00000 0.00000 0.00000 1.92777 A23 1.86460 -0.00000 0.00000 0.00000 0.00000 1.86460 A24 1.90196 -0.00000 0.00000 -0.00000 -0.00000 1.90196 A25 1.93874 0.00000 0.00000 -0.00000 -0.00000 1.93874 A26 1.91326 0.00000 0.00000 0.00000 0.00000 1.91326 A27 1.93988 0.00000 0.00000 -0.00000 -0.00000 1.93988 A28 1.91813 -0.00000 0.00000 -0.00000 -0.00000 1.91813 A29 1.87935 -0.00000 0.00000 0.00000 0.00000 1.87935 A30 1.91655 0.00000 0.00000 0.00000 0.00000 1.91655 A31 1.91307 -0.00000 0.00000 0.00000 0.00000 1.91307 A32 1.89601 0.00000 0.00000 0.00000 0.00000 1.89601 A33 1.91589 0.00000 0.00000 0.00000 0.00000 1.91589 A34 1.92905 -0.00000 0.00000 -0.00000 -0.00000 1.92905 A35 1.92775 0.00000 0.00000 0.00000 0.00000 1.92775 A36 1.89987 -0.00000 0.00000 0.00000 0.00000 1.89987 A37 1.89542 -0.00000 0.00000 -0.00000 -0.00000 1.89542 A38 1.89522 -0.00000 0.00000 0.00000 0.00000 1.89522 A39 1.98525 -0.00000 0.00000 0.00000 0.00000 1.98525 A40 2.14614 0.00000 0.00000 0.00000 0.00000 2.14614 A41 2.15178 -0.00000 0.00000 -0.00000 -0.00000 2.15178 A42 1.92914 -0.00000 0.00000 -0.00000 -0.00000 1.92914 A43 2.10859 0.00000 0.00000 0.00000 0.00000 2.10859 A44 2.24521 -0.00000 0.00000 -0.00000 -0.00000 2.24521 A45 1.98990 -0.00000 0.00000 0.00000 0.00000 1.98991 A46 2.08527 -0.00000 0.00000 0.00000 0.00000 2.08527 A47 2.20796 0.00000 0.00000 -0.00000 -0.00000 2.20796 A48 2.11620 0.00000 0.00000 -0.00000 -0.00000 2.11620 A49 2.09149 0.00000 0.00000 -0.00000 -0.00000 2.09149 A50 2.07549 -0.00000 0.00000 0.00000 0.00000 2.07549 A51 2.10841 -0.00000 0.00000 -0.00000 -0.00000 2.10840 A52 2.09659 0.00000 0.00000 -0.00000 -0.00000 2.09659 A53 2.07806 0.00000 0.00000 0.00000 0.00000 2.07806 A54 2.09106 0.00000 0.00000 -0.00000 -0.00000 2.09106 A55 2.10181 -0.00000 0.00000 0.00000 0.00000 2.10181 A56 2.09028 0.00000 0.00000 0.00000 0.00000 2.09028 A57 2.09400 -0.00000 0.00000 -0.00000 -0.00000 2.09400 A58 2.09695 -0.00000 0.00000 -0.00000 -0.00000 2.09695 A59 2.09222 0.00000 0.00000 0.00000 0.00000 2.09223 A60 2.09169 0.00000 0.00000 -0.00000 -0.00000 2.09169 A61 2.09049 0.00000 0.00000 -0.00000 -0.00000 2.09049 A62 2.10100 -0.00000 0.00000 0.00000 0.00000 2.10100 A63 2.10747 -0.00000 0.00000 -0.00000 -0.00000 2.10747 A64 2.08015 -0.00000 0.00000 -0.00000 -0.00000 2.08015 A65 2.09555 0.00000 0.00000 0.00000 0.00000 2.09555 A66 2.10180 0.00000 0.00000 0.00000 0.00000 2.10181 A67 2.13590 -0.00000 0.00000 -0.00000 -0.00000 2.13590 A68 2.04547 0.00000 0.00000 0.00000 0.00000 2.04547 A69 2.08975 -0.00000 0.00000 -0.00000 -0.00000 2.08975 A70 2.08893 -0.00000 0.00000 -0.00000 -0.00000 2.08893 A71 2.10449 0.00000 0.00000 0.00000 0.00000 2.10449 A72 2.07042 0.00000 0.00000 0.00000 0.00000 2.07042 A73 2.07429 0.00000 0.00000 0.00000 0.00000 2.07429 A74 2.13847 -0.00000 0.00000 -0.00000 -0.00000 2.13847 A75 2.06400 -0.00000 0.00000 0.00000 0.00000 2.06400 A76 2.09697 -0.00000 0.00000 -0.00000 -0.00000 2.09697 A77 2.12219 0.00000 0.00000 0.00000 0.00000 2.12219 A78 2.07743 -0.00000 0.00000 -0.00000 -0.00000 2.07743 A79 2.12314 0.00000 0.00000 0.00000 0.00000 2.12314 A80 2.08261 0.00000 0.00000 0.00000 0.00000 2.08261 A81 2.07537 -0.00000 0.00000 -0.00000 -0.00000 2.07537 A82 2.05636 0.00000 0.00000 -0.00000 -0.00000 2.05636 A83 2.15123 0.00000 0.00000 0.00000 0.00000 2.15123 A84 3.14006 0.00000 0.00000 0.00000 0.00000 3.14006 A85 3.14322 0.00000 0.00000 0.00000 0.00000 3.14322 D1 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00011 D2 3.13485 0.00000 0.00000 0.00001 0.00001 3.13486 D3 0.00582 -0.00000 0.00000 -0.00000 -0.00000 0.00582 D4 -3.11403 -0.00000 0.00000 0.00001 0.00001 -3.11403 D5 1.19292 -0.00000 0.00000 0.00000 0.00000 1.19293 D6 -0.90578 0.00000 0.00000 0.00000 0.00000 -0.90578 D7 -2.98556 -0.00000 0.00000 0.00000 0.00000 -2.98556 D8 0.00637 0.00000 0.00000 0.00000 0.00000 0.00637 D9 3.07666 0.00000 0.00000 -0.00000 -0.00000 3.07665 D10 -0.00848 -0.00000 0.00000 -0.00000 -0.00000 -0.00848 D11 -3.13962 0.00000 0.00000 -0.00000 -0.00000 -3.13962 D12 -3.07259 -0.00000 0.00000 0.00000 0.00000 -3.07259 D13 0.07945 -0.00000 0.00000 0.00000 0.00000 0.07945 D14 -1.38410 -0.00000 0.00000 0.00000 0.00000 -1.38410 D15 2.76128 -0.00000 0.00000 0.00000 0.00000 2.76128 D16 0.71209 0.00000 0.00000 0.00000 0.00000 0.71209 D17 1.67181 -0.00000 0.00000 -0.00000 -0.00000 1.67181 D18 -0.46600 -0.00000 0.00000 -0.00000 -0.00000 -0.46600 D19 -2.51518 0.00000 0.00000 -0.00000 -0.00000 -2.51518 D20 -0.00246 0.00000 0.00000 0.00000 0.00000 -0.00246 D21 3.13093 -0.00000 0.00000 -0.00000 -0.00000 3.13092 D22 -0.00238 -0.00000 0.00000 -0.00000 -0.00000 -0.00238 D23 -3.13562 0.00000 0.00000 0.00000 0.00000 -3.13562 D24 0.00638 0.00000 0.00000 0.00000 0.00000 0.00638 D25 3.13693 -0.00000 0.00000 0.00000 0.00000 3.13693 D26 -0.00567 -0.00000 0.00000 -0.00000 -0.00000 -0.00567 D27 -3.14060 -0.00000 0.00000 -0.00001 -0.00001 -3.14061 D28 0.01041 -0.00000 0.00000 0.00000 0.00000 0.01041 D29 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D30 1.22801 0.00000 0.00000 0.00000 0.00000 1.22801 D31 -2.94089 0.00000 0.00000 0.00000 0.00000 -2.94089 D32 -0.83127 0.00000 0.00000 0.00000 0.00000 -0.83127 D33 -2.94327 0.00000 0.00000 0.00000 0.00000 -2.94327 D34 -0.82899 0.00000 0.00000 0.00000 0.00000 -0.82898 D35 1.28064 0.00000 0.00000 0.00000 0.00000 1.28064 D36 -0.86007 -0.00000 0.00000 0.00000 0.00000 -0.86007 D37 1.25421 -0.00000 0.00000 0.00000 0.00000 1.25421 D38 -2.91935 -0.00000 0.00000 0.00000 0.00000 -2.91935 D39 -0.96851 -0.00000 0.00000 0.00000 0.00000 -0.96851 D40 1.15674 0.00000 0.00000 0.00000 0.00000 1.15675 D41 -3.06405 -0.00000 0.00000 0.00000 0.00000 -3.06405 D42 -3.07651 -0.00000 0.00000 0.00000 0.00000 -3.07651 D43 -0.95126 0.00000 0.00000 0.00000 0.00000 -0.95125 D44 1.11114 -0.00000 0.00000 0.00000 0.00000 1.11114 D45 1.08151 0.00000 0.00000 0.00000 0.00000 1.08152 D46 -3.07641 0.00000 0.00000 0.00000 0.00000 -3.07641 D47 -1.01402 -0.00000 0.00000 0.00000 0.00000 -1.01402 D48 0.07373 -0.00000 0.00000 -0.00000 -0.00000 0.07373 D49 -3.07216 -0.00000 0.00000 -0.00000 -0.00000 -3.07216 D50 2.16480 0.00000 0.00000 -0.00000 -0.00000 2.16480 D51 -0.98109 0.00000 0.00000 -0.00000 -0.00000 -0.98109 D52 -2.01543 -0.00000 0.00000 -0.00000 -0.00000 -2.01543 D53 1.12187 -0.00000 0.00000 -0.00000 -0.00000 1.12187 D54 1.01590 -0.00000 0.00000 0.00000 0.00000 1.01591 D55 3.11179 -0.00000 0.00000 0.00000 0.00000 3.11180 D56 -1.07365 -0.00000 0.00000 0.00000 0.00000 -1.07365 D57 -1.11028 0.00000 0.00000 0.00001 0.00001 -1.11027 D58 0.98561 0.00000 0.00000 0.00001 0.00001 0.98562 D59 3.08335 0.00000 0.00000 0.00001 0.00001 3.08336 D60 3.09132 -0.00000 0.00000 0.00000 0.00000 3.09133 D61 -1.09597 -0.00000 0.00000 0.00001 0.00001 -1.09597 D62 1.00177 -0.00000 0.00000 0.00001 0.00001 1.00177 D63 2.29779 -0.00000 0.00000 -0.00002 -0.00002 2.29776 D64 -0.85107 -0.00000 0.00000 -0.00002 -0.00002 -0.85109 D65 -1.84628 -0.00000 0.00000 -0.00003 -0.00003 -1.84631 D66 1.28804 -0.00000 0.00000 -0.00002 -0.00002 1.28803 D67 0.24573 -0.00000 0.00000 -0.00002 -0.00002 0.24570 D68 -2.90313 -0.00000 0.00000 -0.00002 -0.00002 -2.90315 D69 -0.01030 0.00000 0.00000 -0.00000 -0.00000 -0.01030 D70 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D71 3.10739 -0.00000 0.00000 -0.00001 -0.00001 3.10738 D72 -0.02335 -0.00000 0.00000 -0.00000 -0.00000 -0.02336 D73 2.90730 -0.00000 0.00000 -0.00005 -0.00005 2.90725 D74 -0.23430 -0.00000 0.00000 -0.00005 -0.00005 -0.23435 D75 -0.24568 -0.00000 0.00000 -0.00005 -0.00005 -0.24573 D76 2.89591 -0.00000 0.00000 -0.00005 -0.00005 2.89586 D77 3.13284 -0.00000 0.00000 -0.00000 -0.00000 3.13284 D78 -0.02646 -0.00000 0.00000 -0.00001 -0.00001 -0.02647 D79 -0.00874 0.00000 0.00000 -0.00000 -0.00000 -0.00875 D80 3.11514 -0.00000 0.00000 -0.00001 -0.00001 3.11513 D81 -3.13592 0.00000 0.00000 0.00000 0.00000 -3.13592 D82 -0.00167 -0.00000 0.00000 0.00000 0.00000 -0.00167 D83 0.00567 0.00000 0.00000 0.00000 0.00000 0.00567 D84 3.13991 -0.00000 0.00000 0.00000 0.00000 3.13991 D85 0.00561 -0.00000 0.00000 0.00000 0.00000 0.00561 D86 3.13846 -0.00000 0.00000 -0.00000 -0.00000 3.13846 D87 -3.11845 -0.00000 0.00000 0.00000 0.00000 -3.11845 D88 0.01439 0.00000 0.00000 0.00000 0.00000 0.01439 D89 3.13984 0.00000 0.00000 0.00000 0.00000 3.13984 D90 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D91 0.00693 0.00000 0.00000 0.00000 0.00000 0.00694 D92 -3.13223 0.00000 0.00000 0.00000 0.00000 -3.13223 D93 3.14032 0.00000 0.00000 -0.00000 -0.00000 3.14032 D94 0.00122 0.00000 0.00000 0.00000 0.00000 0.00122 D95 -0.00370 0.00000 0.00000 -0.00000 -0.00000 -0.00370 D96 3.14038 0.00000 0.00000 -0.00000 -0.00000 3.14038 D97 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D98 -3.13370 0.00000 0.00000 -0.00000 -0.00000 -3.13370 D99 3.13957 -0.00000 0.00000 -0.00000 -0.00000 3.13956 D100 0.00539 0.00000 0.00000 -0.00000 -0.00000 0.00539 D101 3.13400 0.00000 0.00000 0.00000 0.00000 3.13400 D102 -0.01415 0.00000 0.00000 0.00000 0.00000 -0.01415 D103 -0.00351 0.00000 0.00000 -0.00000 -0.00000 -0.00351 D104 3.13152 -0.00000 0.00000 -0.00000 -0.00000 3.13152 D105 0.03077 -0.00000 0.00000 -0.00000 -0.00000 0.03077 D106 -3.13430 -0.00000 0.00000 -0.00000 -0.00000 -3.13430 D107 -3.11498 -0.00000 0.00000 0.00000 0.00000 -3.11498 D108 0.00313 -0.00000 0.00000 0.00000 0.00000 0.00313 D109 -3.14026 -0.00000 0.00000 -0.00000 -0.00000 -3.14026 D110 -0.00066 -0.00000 0.00000 0.00000 0.00000 -0.00066 D111 0.00795 0.00000 0.00000 0.00000 0.00000 0.00795 D112 -3.13564 0.00000 0.00000 0.00000 0.00000 -3.13564 D113 -3.13826 0.00000 0.00000 0.00000 0.00000 -3.13826 D114 -0.00363 0.00000 0.00000 -0.00000 -0.00000 -0.00363 D115 0.00534 0.00000 0.00000 -0.00000 -0.00000 0.00534 D116 3.13996 0.00000 0.00000 -0.00000 -0.00000 3.13996 D117 -0.00564 0.00000 0.00000 0.00000 0.00000 -0.00564 D118 3.13151 0.00000 0.00000 -0.00000 -0.00000 3.13151 D119 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D120 -0.00302 0.00000 0.00000 0.00000 0.00000 -0.00302 D121 3.11986 0.00000 0.00000 -0.00000 -0.00000 3.11986 D122 0.00151 -0.00000 0.00000 -0.00000 -0.00000 0.00151 D123 -0.01739 0.00000 0.00000 -0.00000 -0.00000 -0.01739 D124 -3.13574 -0.00000 0.00000 0.00000 0.00000 -3.13574 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000257 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-1.599998D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901139 8.086298 6.690736 2 9 0 -1.728378 11.014368 3.034122 3 9 0 2.309252 9.219963 -0.088447 4 8 0 1.183030 8.321568 4.465795 5 7 0 1.082087 11.276542 4.991515 6 7 0 2.353284 11.065685 5.388078 7 7 0 2.189085 12.999854 4.228915 8 7 0 -0.473188 7.322528 6.508624 9 7 0 3.562745 4.012967 12.045121 10 6 0 2.973024 12.125811 4.907906 11 6 0 1.006443 12.426904 4.299483 12 6 0 0.044177 10.308589 5.234526 13 6 0 0.064051 9.132852 4.228538 14 6 0 -1.251562 8.307410 4.386439 15 6 0 -1.243516 7.077570 3.477985 16 6 0 -1.419504 7.883117 5.814506 17 6 0 -2.169779 7.365913 8.062217 18 6 0 -0.873563 7.026033 7.791393 19 6 0 2.812852 4.525952 11.325761 20 6 0 0.072009 6.389150 8.713278 21 6 0 -0.186698 6.321805 10.085620 22 6 0 0.705751 5.710533 10.944444 23 6 0 1.886734 5.156810 10.440903 24 6 0 2.159026 5.224940 9.072405 25 6 0 1.257252 5.835873 8.221084 26 6 0 0.181204 9.636757 2.802573 27 6 0 1.215640 9.197582 1.983116 28 6 0 1.303594 9.659270 0.682837 29 6 0 0.394447 10.553041 0.148339 30 6 0 -0.638784 11.002659 0.958322 31 6 0 -0.723227 10.538850 2.255417 32 1 0 4.028597 12.277147 5.059672 33 1 0 0.081357 12.794392 3.887264 34 1 0 1.035054 7.887703 5.321173 35 1 0 -2.084292 8.956759 4.115785 36 1 0 -2.728233 7.215797 8.969681 37 1 0 -1.085663 6.764950 10.490652 38 1 0 0.501100 5.664513 12.004139 39 1 0 3.072544 4.797558 8.685225 40 1 0 1.460674 5.884090 7.161717 41 1 0 1.945502 8.504582 2.369610 42 1 0 0.500689 10.889591 -0.871966 43 1 0 -1.373832 11.707979 0.599928 44 1 0 -0.910533 10.826667 5.195700 45 1 0 0.187945 9.910936 6.236566 46 1 0 -0.383961 6.452755 3.711924 47 1 0 -2.151494 6.493581 3.618070 48 1 0 -1.181161 7.376817 2.433266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829057 0.000000 3 F 8.625004 5.410432 0.000000 4 O 4.656840 4.216297 4.776673 0.000000 5 N 5.378764 3.434943 5.616179 3.003073 0.000000 6 N 6.179210 4.712081 5.779355 3.122543 1.348209 7 N 7.490927 4.551505 5.739480 4.791098 2.185591 8 N 2.551756 5.222772 7.406995 2.813235 4.511621 9 N 9.329698 12.578303 13.263013 9.037326 10.424325 10 C 7.348602 5.181656 5.817911 4.227506 2.074583 11 C 6.310955 3.328008 5.588892 4.112496 1.344604 12 C 3.966613 2.912363 5.886401 2.415820 1.439876 13 C 3.993752 2.859988 4.866710 1.402351 2.492778 14 C 2.842496 3.063289 5.791092 2.435926 3.824628 15 C 3.753267 3.991301 5.470964 2.900246 5.032948 16 C 1.733293 4.198890 7.108842 2.963857 4.295417 17 C 1.713126 6.227985 9.483276 5.008878 5.941115 18 C 2.539030 6.266511 8.776988 4.119174 5.452588 19 C 8.173690 11.466193 12.351983 8.007631 9.417467 20 C 3.976254 7.542337 9.512577 4.796845 6.225623 21 C 4.691147 8.609329 10.869256 6.120265 7.218666 22 C 6.062008 9.829997 11.688113 7.001299 8.158397 23 C 6.750510 10.111401 11.294022 6.798001 8.233736 24 C 6.282117 9.224437 9.995198 5.635825 7.378031 25 C 4.969767 7.914251 9.033663 4.504041 6.329429 26 C 5.198324 2.365994 3.613904 2.345141 2.879575 27 C 6.351733 3.615600 2.342618 2.632900 3.659287 28 C 7.499925 4.069114 1.341349 4.014318 4.607531 29 C 7.729727 3.612056 2.345132 4.923592 4.944963 30 C 6.817917 2.344418 3.600646 4.775942 4.393524 31 C 5.516373 1.357507 4.053282 3.665505 3.359998 32 H 8.261043 6.232192 6.229418 4.908823 3.112520 33 H 6.238661 2.677961 5.791920 4.642686 2.127134 34 H 4.172381 4.758487 5.715110 0.970468 3.405160 35 H 2.838189 2.351686 6.086712 3.346845 4.021722 36 H 2.445661 7.117563 10.556638 6.066770 6.843536 37 H 4.413759 8.606420 11.378482 6.623362 7.436000 38 H 6.758145 10.679547 12.733470 8.021945 9.000517 39 H 7.104836 9.676391 9.854826 5.813132 7.718980 40 H 4.908865 7.316204 8.025771 3.645049 5.825088 41 H 6.506691 4.498666 2.585754 2.238046 3.911986 42 H 8.753591 4.499093 2.583111 5.962552 5.904928 43 H 7.248943 2.555797 4.497688 5.740231 5.050120 44 H 3.702333 2.318732 6.393021 3.345339 2.052952 45 H 3.616354 3.891723 6.706950 2.579131 2.052930 46 H 4.228235 4.803663 5.417901 2.552693 5.201497 47 H 3.541185 4.577940 6.408563 3.896053 5.934569 48 H 4.646260 3.727231 4.683931 3.257780 5.184090 6 7 8 9 10 6 N 0.000000 7 N 2.260892 0.000000 8 N 4.822426 6.672091 0.000000 9 N 9.773426 11.989336 7.608860 0.000000 10 C 1.318526 1.356297 6.124557 10.821545 0.000000 11 C 2.202711 1.316014 5.755368 11.718529 2.080451 12 C 2.434902 3.585358 3.287484 9.919646 3.462242 13 C 3.212626 4.412423 2.960522 9.977628 4.228649 14 C 4.648255 5.820816 2.465670 10.013750 5.718326 15 C 5.700042 6.886225 3.136588 10.290178 6.731168 16 C 4.954242 6.458871 1.300605 8.866872 6.173871 17 C 6.426307 8.089202 2.300859 7.743876 7.684707 18 C 5.701514 7.599843 1.376120 6.844969 7.008457 19 C 8.845077 11.070742 6.467125 1.158867 9.948486 20 C 6.175043 8.263954 2.455389 5.378909 7.470343 21 C 7.143025 9.194655 3.725376 4.819616 8.395181 22 C 7.890831 10.021617 4.864660 3.500805 9.095939 23 C 7.788679 10.009673 5.071724 2.586678 8.964433 24 C 6.908422 9.160218 4.231005 3.503762 8.101090 25 C 6.047986 8.253990 2.852557 4.823023 7.313299 26 C 3.666688 4.168508 4.417997 11.335190 4.292095 27 C 4.046950 4.522000 5.181524 11.559978 4.496368 28 C 5.021866 4.951592 6.523581 12.887435 5.169336 29 C 5.617358 5.085147 7.186253 13.940735 5.637034 30 C 5.345950 4.762605 6.661579 13.763203 5.468624 31 C 4.422221 4.293343 5.338260 12.521782 4.818342 32 H 2.093362 2.143891 6.849363 10.830983 1.077111 33 H 3.225294 2.145101 6.092646 12.481350 3.138543 34 H 3.441187 5.353401 2.001064 8.161757 4.678470 35 H 5.075271 5.883975 3.315425 10.918080 6.020531 36 H 7.312409 8.950430 3.339673 7.700186 8.550473 37 H 7.507259 9.423765 4.067255 5.621164 8.739498 38 H 8.739308 10.821767 5.822279 3.478930 9.910363 39 H 7.118843 9.376400 4.866753 3.484936 8.245080 40 H 5.549006 7.730848 2.497090 5.636261 6.806317 41 H 3.979533 4.870710 4.937485 10.789143 4.540050 42 H 6.530794 5.772597 8.255028 14.950428 6.406841 43 H 6.101665 5.247177 7.413233 14.648394 6.134201 44 H 3.278208 3.907051 3.767497 10.646657 4.105195 45 H 2.596550 4.192451 2.685324 8.939498 3.798378 46 H 5.619708 7.053534 2.930187 9.537884 6.699499 47 H 6.658084 7.845084 3.443714 10.479560 7.723107 48 H 5.901776 6.797166 4.136752 11.234228 6.777466 11 12 13 14 15 11 C 0.000000 12 C 2.507492 0.000000 13 C 3.426939 1.547503 0.000000 14 C 4.698550 2.530397 1.561129 0.000000 15 C 5.861104 3.896547 2.548969 1.529006 0.000000 16 C 5.369033 2.891653 2.505608 1.499202 2.477743 17 C 7.061173 4.642927 4.775894 3.903957 4.685753 18 C 6.700542 4.260867 4.244025 3.657666 4.329551 19 C 10.726450 8.843506 8.896629 8.886679 9.195242 20 C 7.537189 5.240658 5.257458 4.914580 5.441767 21 C 8.495599 6.283380 6.501560 6.128395 6.734159 22 C 9.452806 7.360907 7.564882 7.319991 7.836864 23 C 9.557521 7.552629 7.597669 7.512105 7.872104 24 C 8.716508 6.711586 6.566867 6.564450 6.804930 25 C 7.673561 5.513280 5.313588 5.206451 5.503875 26 C 3.272106 2.526763 1.516911 2.515673 3.005902 27 C 3.979678 3.630197 2.524335 3.557451 3.574428 28 C 4.563795 4.767140 3.792832 4.698193 4.578842 29 C 4.595422 5.104091 4.332911 5.070867 5.084128 30 C 3.987305 4.385669 3.832032 4.403618 4.703268 31 C 3.276387 3.084967 2.547517 3.130451 3.707537 32 H 3.119893 4.447628 5.127865 6.640191 7.571823 33 H 1.077384 2.827669 3.677450 4.707319 5.882588 34 H 4.652849 2.617257 1.920181 2.505692 3.040648 35 H 4.650623 2.758515 2.158495 1.090113 2.155236 36 H 7.931846 5.585964 5.826696 4.937436 5.690537 37 H 8.646686 6.439003 6.792854 6.298263 7.021406 38 H 10.263869 8.222157 8.525278 8.251429 8.816786 39 H 9.039382 7.172851 6.907088 7.035376 7.137379 40 H 7.155915 5.029584 4.594404 4.575026 4.723020 41 H 4.471113 3.882940 2.718491 3.785194 3.665337 42 H 5.418764 6.151034 5.412202 6.114644 6.041178 43 H 4.457496 5.044655 4.676066 5.090824 5.453520 44 H 2.653066 1.086915 2.180419 2.667932 4.137288 45 H 3.279074 1.087603 2.157068 2.840149 4.205569 46 H 6.161891 4.167622 2.765958 2.155793 1.088097 47 H 6.755827 4.689156 3.499580 2.165697 1.088619 48 H 5.811347 4.236013 2.803072 2.164681 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.425410 0.000000 18 C 2.222774 1.367128 0.000000 19 C 7.717339 6.598690 5.686107 0.000000 20 C 3.586004 2.530526 1.466151 4.220047 0.000000 21 C 4.711679 3.019426 2.496237 3.709493 1.398137 22 C 5.962641 4.395019 3.763841 2.447143 2.416661 23 C 6.306148 5.195535 4.258302 1.427813 2.792235 24 C 5.521384 4.933842 3.752536 2.448201 2.416609 25 C 4.140995 3.756434 2.478202 3.711443 1.397559 26 C 3.835265 6.192552 5.728590 10.280595 6.745021 27 C 4.832324 7.195244 6.543431 10.566941 7.381753 28 C 6.074867 8.472251 7.887048 11.912206 8.757767 29 C 6.521071 8.908563 8.512574 12.927074 9.528911 30 C 5.824397 8.126203 7.909459 12.702178 9.051466 31 C 4.494980 6.773401 6.558165 11.442463 7.717279 32 H 7.039821 8.459040 7.685550 10.041062 7.979470 33 H 5.485204 7.208759 7.030509 11.452484 8.019827 34 H 2.503648 4.249298 3.238407 7.107532 3.831383 35 H 2.116673 4.255869 4.324773 9.777414 5.690272 36 H 3.480404 1.076056 2.205487 6.594695 2.930945 37 H 4.819552 2.726492 2.720137 4.572629 2.154178 38 H 6.849998 5.056393 4.635802 2.664716 3.396907 39 H 6.159561 5.870821 4.619177 2.667141 3.396641 40 H 3.755863 4.023293 2.673796 4.583905 2.142620 41 H 4.855595 7.116030 6.287207 9.838417 6.944578 42 H 7.578585 9.968316 9.584855 13.950862 10.597861 43 H 6.467108 8.670225 8.595816 13.570311 9.808509 44 H 3.050650 4.666844 4.602588 9.546741 5.747200 45 H 2.621846 3.920332 3.444844 7.860540 4.307031 46 H 2.745748 4.790412 4.148545 8.479546 5.022499 47 H 2.700176 4.528989 4.396958 9.376823 5.560218 48 H 3.427234 5.715117 5.378400 10.156576 6.479543 21 22 23 24 25 21 C 0.000000 22 C 1.381194 0.000000 23 C 2.404696 1.398172 0.000000 24 C 2.780673 2.419161 1.396987 0.000000 25 C 2.407824 2.781466 2.405197 1.382456 0.000000 26 C 8.010433 9.054305 9.017918 7.917493 6.705583 27 C 8.711328 9.629377 9.397467 8.181069 7.086259 28 C 10.088210 11.011381 10.762530 9.527848 8.452554 29 C 10.816221 11.836497 11.716787 10.542360 9.389638 30 C 10.267539 11.381432 11.422414 10.346406 9.112537 31 C 8.909737 10.042600 10.138069 9.111331 7.850444 32 H 8.859739 9.422965 9.178476 8.326520 7.691871 33 H 8.965816 10.018718 10.224589 9.407390 8.281648 34 H 5.161848 6.039013 5.864705 4.735542 3.559334 35 H 6.795791 8.059336 8.379486 7.516668 6.144861 36 H 2.916152 4.237659 5.263255 5.278197 4.283535 37 H 1.081002 2.127648 3.379902 3.861485 3.391662 38 H 2.141451 1.080256 2.149756 3.396617 3.861688 39 H 3.860971 3.396955 2.148863 1.080315 2.142152 40 H 3.384470 3.861224 3.385783 2.138435 1.079798 41 H 8.297446 9.103377 8.738239 7.465193 6.468033 42 H 11.891420 12.903187 12.758014 11.564120 10.430533 43 H 10.972625 12.136846 12.263519 11.238049 9.974279 44 H 6.687978 7.863540 8.214874 7.471973 6.225774 45 H 5.276119 6.330530 6.569935 5.821142 4.657022 46 H 6.378092 7.351714 7.219050 6.058801 4.838041 47 H 6.761593 7.902706 8.040230 7.066810 5.765402 48 H 7.788487 8.875645 8.857915 7.737285 6.466776 26 27 28 29 30 26 C 0.000000 27 C 1.390842 0.000000 28 C 2.398655 1.382612 0.000000 29 C 2.816027 2.424465 1.382412 0.000000 30 C 2.437074 2.783414 2.377692 1.387731 0.000000 31 C 1.389658 2.373258 2.711950 2.385199 1.380110 32 H 5.183492 5.182822 5.782353 6.348289 6.342700 33 H 3.340237 4.224857 4.646634 4.370497 3.508220 34 H 3.183017 3.590407 4.972396 5.854282 5.615973 35 H 2.705438 3.936473 4.874056 4.942964 4.030480 36 H 7.235958 8.264000 9.534042 9.935008 9.104284 37 H 8.304142 9.142858 10.501374 11.113226 10.441417 38 H 10.027455 10.649603 12.032205 12.824549 12.320926 39 H 8.147594 8.229616 9.529094 10.638431 10.582168 40 H 5.892511 6.152819 7.500169 8.492550 8.312014 41 H 2.140566 1.078112 2.142557 3.396468 3.861432 42 H 3.895370 3.394929 2.139103 1.079619 2.158967 43 H 3.399962 3.862728 3.372343 2.159775 1.079916 44 H 2.887011 4.182730 5.160534 5.220507 4.249728 45 H 3.444928 4.433607 5.670266 6.125476 5.452999 46 H 3.359196 3.616846 4.722811 5.487932 5.324367 47 H 3.998258 4.617606 5.529449 5.916085 5.449251 48 H 2.664537 3.043432 3.801001 4.218037 3.951755 31 32 33 34 35 31 C 0.000000 32 H 5.784925 0.000000 33 H 2.897887 4.150035 0.000000 34 H 4.418031 5.319483 5.200118 0.000000 35 H 2.795797 7.020207 4.412446 3.510863 0.000000 36 H 7.755261 9.303772 8.052668 5.284448 5.196721 37 H 9.066023 9.275533 9.017806 5.699256 6.814705 38 H 10.967941 10.217426 10.811799 7.063265 8.930244 39 H 9.418745 8.366775 9.793722 5.001721 8.048086 40 H 7.106898 7.203055 7.770252 2.753764 5.593369 41 H 3.357589 5.080154 4.917395 3.149791 4.415069 42 H 3.376613 7.039586 5.143382 6.903033 5.941013 43 H 2.128565 7.028478 3.755588 6.533559 4.520532 44 H 2.960268 5.149505 2.562770 3.526835 2.457739 45 H 4.132077 4.662043 3.720873 2.376764 3.251342 46 H 4.351171 7.430386 6.361102 2.581155 3.053565 47 H 4.501219 8.586115 6.690164 3.872755 2.513858 48 H 3.199967 7.619241 5.749624 3.675952 2.478453 36 37 38 39 40 36 H 0.000000 37 H 2.283561 0.000000 38 H 4.694998 2.453451 0.000000 39 H 6.291090 4.941749 4.287088 0.000000 40 H 4.752801 4.282704 4.941462 2.469768 0.000000 41 H 8.189365 8.841131 10.147731 7.409403 5.483278 42 H 10.990028 12.191729 13.895882 11.621842 9.514026 43 H 9.595147 11.060876 13.042042 11.528062 9.220042 44 H 5.530402 6.675682 8.659988 8.024454 5.823823 45 H 4.820558 5.442108 7.169035 6.361091 4.323335 46 H 5.807052 6.822096 8.376484 6.278601 3.953116 47 H 5.430834 6.960030 8.834578 7.472827 5.096732 48 H 6.718934 8.081148 9.867299 7.989592 5.618342 41 42 43 44 45 41 H 0.000000 42 H 4.275929 0.000000 43 H 4.940800 2.519933 0.000000 44 H 4.640668 6.229934 4.702390 0.000000 45 H 4.474392 7.182396 6.118840 1.768791 0.000000 46 H 3.382041 6.440510 6.187224 4.648653 4.319711 47 H 4.731613 6.820514 6.074856 4.775409 4.899776 48 H 3.324445 5.108109 4.707146 4.427838 4.770880 46 47 48 46 H 0.000000 47 H 1.770494 0.000000 48 H 1.767592 1.767883 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393427 0.0703517 0.0656440 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.7057450225 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.6659224688 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65150.chk" B after Tr= 0.000024 0.000013 -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= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2322 102. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 199 130. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54787844 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 -0.000000308 0.000000528 -0.000000585 2 9 0.000000977 0.000001076 0.000000251 3 9 0.000001021 0.000000756 0.000000444 4 8 0.000000112 0.000000047 0.000000079 5 7 0.000000818 -0.000000097 0.000000736 6 7 0.000000597 -0.000000454 0.000000848 7 7 0.000001349 -0.000000197 0.000001291 8 7 -0.000000507 -0.000000006 -0.000000393 9 7 -0.000002145 -0.000002244 -0.000000561 10 6 0.000000992 -0.000000525 0.000001242 11 6 0.000001119 0.000000091 0.000000993 12 6 0.000000437 0.000000081 0.000000351 13 6 0.000000307 0.000000316 0.000000059 14 6 0.000000121 0.000000612 -0.000000278 15 6 -0.000000036 0.000000854 -0.000000570 16 6 -0.000000119 0.000000320 -0.000000371 17 6 -0.000000693 0.000000006 -0.000000650 18 6 -0.000000700 -0.000000206 -0.000000543 19 6 -0.000001752 -0.000002025 -0.000000417 20 6 -0.000001015 -0.000000676 -0.000000522 21 6 -0.000001249 -0.000000936 -0.000000574 22 6 -0.000001560 -0.000001330 -0.000000593 23 6 -0.000001622 -0.000001480 -0.000000550 24 6 -0.000001320 -0.000001256 -0.000000452 25 6 -0.000001120 -0.000000795 -0.000000493 26 6 0.000000648 0.000000628 0.000000268 27 6 0.000000728 0.000000562 0.000000240 28 6 0.000000959 0.000000849 0.000000465 29 6 0.000001330 0.000001169 0.000000445 30 6 0.000001316 0.000001256 0.000000372 31 6 0.000000961 0.000000995 0.000000316 32 1 0.000000987 -0.000000813 0.000001390 33 1 0.000001262 0.000000418 0.000000918 34 1 -0.000000151 -0.000000165 -0.000000013 35 1 0.000000297 0.000000924 -0.000000278 36 1 -0.000000865 -0.000000014 -0.000000771 37 1 -0.000001205 -0.000000815 -0.000000611 38 1 -0.000001701 -0.000001531 -0.000000618 39 1 -0.000001390 -0.000001389 -0.000000431 40 1 -0.000000898 -0.000000646 -0.000000425 41 1 0.000000460 0.000000295 0.000000223 42 1 0.000001529 0.000001385 0.000000571 43 1 0.000001520 0.000001518 0.000000458 44 1 0.000000576 0.000000396 0.000000338 45 1 0.000000258 -0.000000140 0.000000286 46 1 -0.000000250 0.000000575 -0.000000570 47 1 -0.000000235 0.000001014 -0.000000831 48 1 0.000000160 0.000001068 -0.000000486 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002244 RMS 0.000000860 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000161 RMS 0.000000036 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 89 DE= -1.32D-11 DEPred=-1.60D-11 R= 8.24D-01 Trust test= 8.24D-01 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 0 1 1 -1 0 0 Eigenvalues --- 0.00161 0.00177 0.00298 0.00366 0.00696 Eigenvalues --- 0.00866 0.01134 0.01364 0.01699 0.01767 Eigenvalues --- 0.01837 0.01870 0.01940 0.02112 0.02126 Eigenvalues --- 0.02183 0.02193 0.02221 0.02230 0.02236 Eigenvalues --- 0.02246 0.02257 0.02267 0.02281 0.02292 Eigenvalues --- 0.02306 0.02312 0.02318 0.02335 0.02398 Eigenvalues --- 0.02502 0.02591 0.02658 0.03780 0.04560 Eigenvalues --- 0.04920 0.05013 0.05395 0.05455 0.05597 Eigenvalues --- 0.05707 0.06000 0.06449 0.06739 0.07284 Eigenvalues --- 0.07654 0.08150 0.08358 0.09532 0.12790 Eigenvalues --- 0.15428 0.15584 0.15884 0.15923 0.15994 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16018 Eigenvalues --- 0.16032 0.16133 0.16219 0.16698 0.17158 Eigenvalues --- 0.19036 0.19610 0.20959 0.22060 0.22236 Eigenvalues --- 0.22704 0.23015 0.23121 0.23772 0.24092 Eigenvalues --- 0.24473 0.24641 0.24895 0.25005 0.25007 Eigenvalues --- 0.25553 0.25800 0.26029 0.26295 0.27372 Eigenvalues --- 0.29688 0.29837 0.30657 0.30974 0.32506 Eigenvalues --- 0.33748 0.34607 0.34779 0.34989 0.35049 Eigenvalues --- 0.35134 0.35300 0.35506 0.35881 0.35953 Eigenvalues --- 0.35992 0.36021 0.36037 0.36065 0.36187 Eigenvalues --- 0.36496 0.36551 0.36681 0.37344 0.38255 Eigenvalues --- 0.39246 0.41416 0.41600 0.42905 0.43046 Eigenvalues --- 0.43465 0.44227 0.46133 0.46444 0.47189 Eigenvalues --- 0.47261 0.47533 0.47989 0.48324 0.48577 Eigenvalues --- 0.48836 0.50141 0.50906 0.52430 0.52824 Eigenvalues --- 0.53074 0.53784 0.54838 0.56134 0.60804 Eigenvalues --- 0.64707 0.68694 1.29192 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 89 88 87 86 85 84 83 82 81 80 RFO step: Lambda=-3.64625519D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.43631 0.56369 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002284 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27545 0.00000 0.00000 -0.00000 0.00000 3.27545 R2 3.23734 -0.00000 -0.00000 -0.00000 -0.00000 3.23734 R3 2.56532 0.00000 -0.00000 -0.00000 -0.00000 2.56532 R4 2.53478 0.00000 0.00000 0.00000 0.00000 2.53478 R5 2.65006 -0.00000 0.00000 0.00000 0.00000 2.65006 R6 1.83392 0.00000 0.00000 0.00000 0.00000 1.83392 R7 2.54775 -0.00000 -0.00000 0.00000 -0.00000 2.54774 R8 2.54093 -0.00000 -0.00000 -0.00000 -0.00000 2.54093 R9 2.72097 0.00000 0.00000 0.00000 0.00000 2.72097 R10 2.49165 -0.00000 0.00000 0.00000 0.00000 2.49165 R11 2.56303 -0.00000 0.00000 -0.00000 -0.00000 2.56303 R12 2.48691 0.00000 0.00000 0.00000 0.00000 2.48691 R13 2.45779 -0.00000 -0.00000 -0.00000 -0.00000 2.45779 R14 2.60049 -0.00000 0.00000 0.00000 0.00000 2.60049 R15 2.18994 -0.00000 -0.00000 0.00000 -0.00000 2.18994 R16 2.03545 0.00000 -0.00000 0.00000 -0.00000 2.03545 R17 2.03596 0.00000 0.00000 0.00000 0.00000 2.03596 R18 2.92436 -0.00000 -0.00000 -0.00000 -0.00000 2.92436 R19 2.05397 0.00000 0.00000 0.00000 0.00000 2.05397 R20 2.05527 0.00000 -0.00000 0.00000 -0.00000 2.05527 R21 2.95011 -0.00000 -0.00000 -0.00000 -0.00000 2.95011 R22 2.86655 -0.00000 0.00000 -0.00000 -0.00000 2.86655 R23 2.88940 -0.00000 0.00000 -0.00000 0.00000 2.88940 R24 2.83308 0.00000 0.00000 0.00000 0.00000 2.83308 R25 2.06002 0.00000 0.00000 0.00000 0.00000 2.06002 R26 2.05621 -0.00000 0.00000 0.00000 0.00000 2.05621 R27 2.05719 0.00000 0.00000 -0.00000 0.00000 2.05719 R28 2.05700 -0.00000 -0.00000 -0.00000 -0.00000 2.05700 R29 2.58350 0.00000 0.00000 0.00000 0.00000 2.58350 R30 2.03345 -0.00000 -0.00000 -0.00000 -0.00000 2.03345 R31 2.77062 0.00000 0.00000 0.00000 0.00000 2.77062 R32 2.69817 0.00000 0.00000 -0.00000 0.00000 2.69818 R33 2.64210 0.00000 0.00000 0.00000 0.00000 2.64210 R34 2.64100 -0.00000 -0.00000 0.00000 -0.00000 2.64100 R35 2.61008 0.00000 -0.00000 -0.00000 -0.00000 2.61008 R36 2.04280 -0.00000 -0.00000 0.00000 -0.00000 2.04280 R37 2.64216 0.00000 0.00000 -0.00000 0.00000 2.64216 R38 2.04139 0.00000 0.00000 -0.00000 0.00000 2.04139 R39 2.63992 0.00000 -0.00000 -0.00000 -0.00000 2.63992 R40 2.61246 0.00000 0.00000 -0.00000 0.00000 2.61246 R41 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R42 2.04052 0.00000 -0.00000 0.00000 -0.00000 2.04052 R43 2.62831 0.00000 0.00000 0.00000 0.00000 2.62831 R44 2.62607 0.00000 -0.00000 0.00000 -0.00000 2.62607 R45 2.61276 -0.00000 -0.00000 -0.00000 -0.00000 2.61276 R46 2.03734 -0.00000 -0.00000 -0.00000 -0.00000 2.03734 R47 2.61238 -0.00000 -0.00000 -0.00000 -0.00000 2.61238 R48 2.62243 -0.00000 -0.00000 0.00000 -0.00000 2.62243 R49 2.04018 -0.00000 -0.00000 -0.00000 -0.00000 2.04018 R50 2.60803 0.00000 0.00000 0.00000 0.00000 2.60803 R51 2.04075 0.00000 -0.00000 0.00000 0.00000 2.04075 A1 1.56128 -0.00000 -0.00000 0.00000 -0.00000 1.56128 A2 1.86094 -0.00000 -0.00000 0.00000 -0.00000 1.86094 A3 1.91584 -0.00000 0.00000 0.00000 0.00000 1.91584 A4 2.12337 -0.00000 -0.00000 -0.00000 -0.00000 2.12337 A5 2.24138 0.00000 0.00000 0.00000 0.00000 2.24138 A6 1.78269 0.00000 0.00000 -0.00000 0.00000 1.78269 A7 1.78443 0.00000 0.00000 0.00000 0.00000 1.78443 A8 1.95915 0.00000 0.00000 0.00000 0.00000 1.95915 A9 2.01394 -0.00000 -0.00000 -0.00000 -0.00000 2.01394 A10 2.12032 0.00000 0.00000 0.00000 0.00000 2.12032 A11 2.14890 -0.00000 -0.00000 0.00000 -0.00000 2.14890 A12 1.92785 -0.00000 -0.00000 -0.00000 -0.00000 1.92785 A13 2.13772 -0.00000 -0.00000 0.00000 -0.00000 2.13772 A14 2.21756 0.00000 0.00000 -0.00000 0.00000 2.21756 A15 1.97336 -0.00000 -0.00000 0.00000 -0.00000 1.97336 A16 1.88252 0.00000 0.00000 0.00000 0.00000 1.88252 A17 1.88178 0.00000 -0.00000 -0.00000 -0.00000 1.88178 A18 1.92858 0.00000 0.00000 0.00000 0.00000 1.92858 A19 1.89594 0.00000 0.00000 -0.00000 -0.00000 1.89594 A20 1.90001 -0.00000 0.00000 0.00000 0.00000 1.90001 A21 1.91750 -0.00000 -0.00000 -0.00000 -0.00000 1.91750 A22 1.92777 -0.00000 -0.00000 -0.00000 -0.00000 1.92777 A23 1.86460 0.00000 -0.00000 -0.00000 -0.00000 1.86460 A24 1.90196 0.00000 0.00000 -0.00000 0.00000 1.90196 A25 1.93874 -0.00000 0.00000 0.00000 0.00000 1.93874 A26 1.91326 -0.00000 -0.00000 0.00000 0.00000 1.91326 A27 1.93988 -0.00000 0.00000 0.00000 0.00000 1.93988 A28 1.91813 0.00000 0.00000 -0.00000 0.00000 1.91813 A29 1.87935 0.00000 -0.00000 -0.00000 -0.00000 1.87935 A30 1.91655 -0.00000 -0.00000 0.00000 -0.00000 1.91655 A31 1.91307 0.00000 -0.00000 0.00000 -0.00000 1.91307 A32 1.89601 -0.00000 -0.00000 0.00000 -0.00000 1.89601 A33 1.91589 -0.00000 -0.00000 0.00000 -0.00000 1.91589 A34 1.92905 0.00000 0.00000 -0.00000 0.00000 1.92905 A35 1.92775 -0.00000 -0.00000 0.00000 -0.00000 1.92775 A36 1.89987 -0.00000 -0.00000 -0.00000 -0.00000 1.89987 A37 1.89542 0.00000 0.00000 -0.00000 0.00000 1.89542 A38 1.89522 0.00000 -0.00000 0.00000 -0.00000 1.89522 A39 1.98525 0.00000 -0.00000 -0.00000 -0.00000 1.98525 A40 2.14614 -0.00000 -0.00000 0.00000 -0.00000 2.14614 A41 2.15178 0.00000 0.00000 -0.00000 0.00000 2.15178 A42 1.92914 0.00000 0.00000 0.00000 0.00000 1.92914 A43 2.10859 -0.00000 -0.00000 -0.00000 -0.00000 2.10859 A44 2.24521 0.00000 0.00000 0.00000 0.00000 2.24521 A45 1.98991 -0.00000 -0.00000 -0.00000 -0.00000 1.98991 A46 2.08527 -0.00000 -0.00000 -0.00000 -0.00000 2.08527 A47 2.20796 0.00000 0.00000 0.00000 0.00000 2.20796 A48 2.11620 0.00000 0.00000 0.00000 0.00000 2.11620 A49 2.09149 -0.00000 0.00000 -0.00000 0.00000 2.09149 A50 2.07549 -0.00000 -0.00000 -0.00000 -0.00000 2.07549 A51 2.10840 0.00000 0.00000 -0.00000 0.00000 2.10840 A52 2.09659 -0.00000 0.00000 0.00000 0.00000 2.09659 A53 2.07806 -0.00000 -0.00000 -0.00000 -0.00000 2.07806 A54 2.09106 0.00000 0.00000 0.00000 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0.00000 0.00000 -0.00363 D115 0.00534 0.00000 0.00000 0.00000 0.00000 0.00534 D116 3.13996 0.00000 0.00000 0.00000 0.00000 3.13996 D117 -0.00564 -0.00000 -0.00000 -0.00000 -0.00000 -0.00564 D118 3.13151 -0.00000 0.00000 -0.00000 0.00000 3.13151 D119 -3.14016 -0.00000 -0.00000 0.00000 -0.00000 -3.14016 D120 -0.00302 -0.00000 -0.00000 0.00000 -0.00000 -0.00302 D121 3.11986 -0.00000 0.00000 -0.00000 0.00000 3.11986 D122 0.00151 0.00000 0.00000 -0.00000 -0.00000 0.00151 D123 -0.01739 -0.00000 0.00000 -0.00000 -0.00000 -0.01739 D124 -3.13574 -0.00000 -0.00000 -0.00000 -0.00000 -3.13574 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000144 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.934487D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901146 8.086290 6.690735 2 9 0 -1.728373 11.014376 3.034125 3 9 0 2.309241 9.219950 -0.088452 4 8 0 1.183026 8.321563 4.465792 5 7 0 1.082097 11.276537 4.991514 6 7 0 2.353294 11.065673 5.388076 7 7 0 2.189103 12.999843 4.228911 8 7 0 -0.473190 7.322535 6.508627 9 7 0 3.562754 4.012985 12.045123 10 6 0 2.973039 12.125797 4.907904 11 6 0 1.006459 12.426898 4.299481 12 6 0 0.044183 10.308589 5.234526 13 6 0 0.064049 9.132852 4.228538 14 6 0 -1.251566 8.307415 4.386442 15 6 0 -1.243529 7.077577 3.477986 16 6 0 -1.419507 7.883120 5.814509 17 6 0 -2.169785 7.365905 8.062215 18 6 0 -0.873567 7.026031 7.791394 19 6 0 2.812859 4.525966 11.325763 20 6 0 0.072007 6.389151 8.713280 21 6 0 -0.186719 6.321769 10.085616 22 6 0 0.705733 5.710502 10.944440 23 6 0 1.886738 5.156819 10.440905 24 6 0 2.159048 5.224985 9.072412 25 6 0 1.257270 5.835914 8.221091 26 6 0 0.181201 9.636756 2.802573 27 6 0 1.215633 9.197576 1.983113 28 6 0 1.303587 9.659262 0.682834 29 6 0 0.394443 10.553037 0.148337 30 6 0 -0.638784 11.002661 0.958323 31 6 0 -0.723227 10.538853 2.255418 32 1 0 4.028612 12.277127 5.059669 33 1 0 0.081374 12.794391 3.887262 34 1 0 1.035050 7.887701 5.321173 35 1 0 -2.084294 8.956768 4.115791 36 1 0 -2.728241 7.215786 8.969678 37 1 0 -1.085701 6.764881 10.490645 38 1 0 0.501067 5.664453 12.004130 39 1 0 3.072582 4.797634 8.685236 40 1 0 1.460707 5.884158 7.161728 41 1 0 1.945493 8.504573 2.369605 42 1 0 0.500684 10.889587 -0.871968 43 1 0 -1.373830 11.707984 0.599930 44 1 0 -0.910526 10.826672 5.195701 45 1 0 0.187950 9.910935 6.236566 46 1 0 -0.383974 6.452759 3.711920 47 1 0 -2.151507 6.493590 3.618075 48 1 0 -1.181178 7.376824 2.433268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829067 0.000000 3 F 8.625004 5.410432 0.000000 4 O 4.656843 4.216297 4.776672 0.000000 5 N 5.378778 3.434944 5.616180 3.003072 0.000000 6 N 6.179222 4.712082 5.779359 3.122542 1.348209 7 N 7.490942 4.551507 5.739482 4.791096 2.185591 8 N 2.551755 5.222772 7.406994 2.813234 4.511617 9 N 9.329699 12.578299 13.263010 9.037323 10.424311 10 C 7.348615 5.181658 5.817916 4.227505 2.074583 11 C 6.310971 3.328010 5.588892 4.112494 1.344604 12 C 3.966626 2.912362 5.886401 2.415820 1.439876 13 C 3.993757 2.859989 4.866710 1.402351 2.492778 14 C 2.842495 3.063290 5.791092 2.435926 3.824628 15 C 3.753260 3.991300 5.470961 2.900247 5.032948 16 C 1.733293 4.198893 7.108841 2.963857 4.295419 17 C 1.713126 6.227992 9.483276 5.008880 5.941127 18 C 2.539030 6.266514 8.776988 4.119175 5.452591 19 C 8.173692 11.466190 12.351980 8.007628 9.417456 20 C 3.976255 7.542339 9.512577 4.796846 6.225622 21 C 4.691148 8.609343 10.869265 6.120278 7.218691 22 C 6.062009 9.830007 11.688120 7.001309 8.158415 23 C 6.750512 10.111399 11.294020 6.797998 8.233727 24 C 6.282118 9.224424 9.995185 5.635810 7.377997 25 C 4.969769 7.914237 9.033650 4.504024 6.329395 26 C 5.198328 2.365994 3.613904 2.345141 2.879576 27 C 6.351735 3.615600 2.342618 2.632899 3.659288 28 C 7.499927 4.069113 1.341349 4.014318 4.607532 29 C 7.729729 3.612056 2.345132 4.923592 4.944965 30 C 6.817922 2.344418 3.600646 4.775942 4.393526 31 C 5.516379 1.357507 4.053282 3.665506 3.359999 32 H 8.261056 6.232195 6.229424 4.908822 3.112520 33 H 6.238678 2.677962 5.791918 4.642684 2.127133 34 H 4.172383 4.758486 5.715110 0.970468 3.405158 35 H 2.838189 2.351687 6.086713 3.346845 4.021722 36 H 2.445660 7.117571 10.556638 6.066773 6.843549 37 H 4.413759 8.606447 11.378501 6.623385 7.436049 38 H 6.758145 10.679564 12.733483 8.021960 9.000549 39 H 7.104838 9.676369 9.854804 5.813106 7.718925 40 H 4.908868 7.316179 8.025748 3.645013 5.825026 41 H 6.506692 4.498666 2.585754 2.238046 3.911987 42 H 8.753594 4.499093 2.583111 5.962552 5.904929 43 H 7.248949 2.555797 4.497688 5.740231 5.050122 44 H 3.702349 2.318732 6.393021 3.345339 2.052953 45 H 3.616368 3.891723 6.706950 2.579131 2.052930 46 H 4.228229 4.803662 5.417894 2.552693 5.201496 47 H 3.541172 4.577941 6.408561 3.896053 5.934569 48 H 4.646253 3.727229 4.683930 3.257783 5.184091 6 7 8 9 10 6 N 0.000000 7 N 2.260892 0.000000 8 N 4.822420 6.672087 0.000000 9 N 9.773407 11.989316 7.608860 0.000000 10 C 1.318526 1.356297 6.124552 10.821524 0.000000 11 C 2.202711 1.316015 5.755364 11.718514 2.080451 12 C 2.434902 3.585358 3.287481 9.919638 3.462243 13 C 3.212626 4.412423 2.960521 9.977624 4.228649 14 C 4.648255 5.820816 2.465670 10.013751 5.718326 15 C 5.700043 6.886225 3.136592 10.290185 6.731169 16 C 4.954242 6.458873 1.300605 8.866873 6.173872 17 C 6.426317 8.089214 2.300859 7.743878 7.684718 18 C 5.701515 7.599846 1.376120 6.844969 7.008459 19 C 8.845061 11.070726 6.467125 1.158867 9.948468 20 C 6.175039 8.263952 2.455389 5.378910 7.470340 21 C 7.143051 9.194683 3.725379 4.819616 8.395207 22 C 7.890849 10.021637 4.864663 3.500805 9.095958 23 C 7.788666 10.009661 5.071725 2.586678 8.964419 24 C 6.908379 9.160175 4.231002 3.503762 8.101044 25 C 6.047944 8.253950 2.852554 4.823023 7.313255 26 C 3.666690 4.168509 4.417996 11.335186 4.292097 27 C 4.046953 4.522001 5.181523 11.559974 4.496371 28 C 5.021870 4.951594 6.523580 12.887432 5.169340 29 C 5.617361 5.085150 7.186252 13.940731 5.637038 30 C 5.345953 4.762608 6.661579 13.763199 5.468628 31 C 4.422224 4.293346 5.338260 12.521778 4.818345 32 H 2.093362 2.143891 6.849357 10.830958 1.077111 33 H 3.225294 2.145101 6.092644 12.481338 3.138543 34 H 3.441184 5.353398 2.001062 8.161754 4.678466 35 H 5.075271 5.883976 3.315425 10.918080 6.020532 36 H 7.312421 8.950445 3.339673 7.700190 8.550486 37 H 7.507310 9.423821 4.067261 5.621163 8.739553 38 H 8.739342 10.821804 5.822282 3.478930 9.910401 39 H 7.118775 9.376332 4.866749 3.484937 8.245006 40 H 5.548933 7.730779 2.497084 5.636261 6.806242 41 H 3.979535 4.870710 4.937484 10.789140 4.540052 42 H 6.530798 5.772601 8.255028 14.950424 6.406846 43 H 6.101668 5.247180 7.413233 14.648390 6.134205 44 H 3.278208 3.907052 3.767495 10.646650 4.105195 45 H 2.596549 4.192450 2.685320 8.939489 3.798377 46 H 5.619707 7.053532 2.930194 9.537895 6.699497 47 H 6.658084 7.845084 3.443718 10.479568 7.723107 48 H 5.901778 6.797167 4.136756 11.234237 6.777469 11 12 13 14 15 11 C 0.000000 12 C 2.507492 0.000000 13 C 3.426939 1.547503 0.000000 14 C 4.698551 2.530397 1.561129 0.000000 15 C 5.861104 3.896547 2.548969 1.529006 0.000000 16 C 5.369035 2.891655 2.505609 1.499202 2.477743 17 C 7.061186 4.642938 4.775898 3.903956 4.685749 18 C 6.700546 4.260871 4.244027 3.657667 4.329552 19 C 10.726437 8.843499 8.896626 8.886680 9.195249 20 C 7.537188 5.240658 5.257458 4.914581 5.441770 21 C 8.495625 6.283401 6.501572 6.128399 6.734157 22 C 9.452825 7.360922 7.564891 7.319994 7.836865 23 C 9.557512 7.552624 7.597667 7.512105 7.872110 24 C 8.716472 6.711561 6.566853 6.564448 6.804941 25 C 7.673526 5.513254 5.313573 5.206449 5.503886 26 C 3.272106 2.526763 1.516911 2.515673 3.005900 27 C 3.979678 3.630198 2.524335 3.557450 3.574426 28 C 4.563795 4.767140 3.792832 4.698192 4.578840 29 C 4.595423 5.104092 4.332911 5.070867 5.084126 30 C 3.987307 4.385670 3.832032 4.403618 4.703265 31 C 3.276388 3.084968 2.547517 3.130451 3.707536 32 H 3.119893 4.447628 5.127866 6.640191 7.571824 33 H 1.077384 2.827669 3.677450 4.707320 5.882587 34 H 4.652847 2.617255 1.920181 2.505692 3.040651 35 H 4.650623 2.758515 2.158494 1.090113 2.155236 36 H 7.931861 5.585976 5.826700 4.937436 5.690532 37 H 8.646738 6.439044 6.792878 6.298271 7.021401 38 H 10.263904 8.222183 8.525293 8.251433 8.816784 39 H 9.039325 7.172812 6.907065 7.035372 7.137395 40 H 7.155854 5.029537 4.594374 4.575021 4.723039 41 H 4.471112 3.882941 2.718491 3.785193 3.665336 42 H 5.418766 6.151035 5.412202 6.114644 6.041175 43 H 4.457498 5.044655 4.676066 5.090824 5.453518 44 H 2.653067 1.086915 2.180419 2.667933 4.137288 45 H 3.279074 1.087603 2.157068 2.840148 4.205569 46 H 6.161888 4.167622 2.765956 2.155793 1.088097 47 H 6.755828 4.689157 3.499580 2.165697 1.088619 48 H 5.811347 4.236013 2.803073 2.164681 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.425409 0.000000 18 C 2.222775 1.367128 0.000000 19 C 7.717339 6.598692 5.686108 0.000000 20 C 3.586004 2.530526 1.466151 4.220047 0.000000 21 C 4.711681 3.019425 2.496237 3.709493 1.398137 22 C 5.962643 4.395018 3.763842 2.447143 2.416661 23 C 6.306149 5.195537 4.258303 1.427813 2.792236 24 C 5.521383 4.933845 3.752536 2.448201 2.416609 25 C 4.140993 3.756437 2.478202 3.711443 1.397559 26 C 3.835266 6.192555 5.728591 10.280592 6.745021 27 C 4.832324 7.195246 6.543431 10.566938 7.381753 28 C 6.074867 8.472253 7.887048 11.912203 8.757766 29 C 6.521071 8.908565 8.512575 12.927071 9.528911 30 C 5.824398 8.126207 7.909461 12.702175 9.051467 31 C 4.494981 6.773406 6.558167 11.442460 7.717279 32 H 7.039822 8.459050 7.685551 10.041041 7.979465 33 H 5.485208 7.208773 7.030514 11.452474 8.019827 34 H 2.503648 4.249300 3.238408 7.107530 3.831383 35 H 2.116673 4.255869 4.324773 9.777414 5.690272 36 H 3.480404 1.076056 2.205487 6.594699 2.930947 37 H 4.819557 2.726488 2.720138 4.572629 2.154179 38 H 6.850000 5.056391 4.635802 2.664716 3.396907 39 H 6.159559 5.870825 4.619178 2.667142 3.396641 40 H 3.755860 4.023298 2.673797 4.583905 2.142620 41 H 4.855594 7.116030 6.287207 9.838414 6.944578 42 H 7.578585 9.968318 9.584857 13.950859 10.597861 43 H 6.467109 8.670230 8.595819 13.570307 9.808510 44 H 3.050653 4.666857 4.602593 9.546735 5.747201 45 H 2.621848 3.920343 3.444848 7.860532 4.307031 46 H 2.745750 4.790409 4.148548 8.479556 5.022505 47 H 2.700174 4.528979 4.396956 9.376830 5.560219 48 H 3.427234 5.715113 5.378401 10.156584 6.479546 21 22 23 24 25 21 C 0.000000 22 C 1.381194 0.000000 23 C 2.404696 1.398172 0.000000 24 C 2.780672 2.419160 1.396987 0.000000 25 C 2.407824 2.781466 2.405197 1.382456 0.000000 26 C 8.010445 9.054314 9.017916 7.917479 6.705569 27 C 8.711338 9.629385 9.397464 8.181055 7.086245 28 C 10.088220 11.011389 10.762528 9.527835 8.452541 29 C 10.816233 11.836506 11.716785 10.542347 9.389625 30 C 10.267551 11.381442 11.422412 10.346393 9.112524 31 C 8.909750 10.042610 10.138067 9.111318 7.850430 32 H 8.859766 9.422984 9.178459 8.326469 7.691824 33 H 8.965841 10.018736 10.224582 9.407359 8.281618 34 H 5.161859 6.039021 5.864703 4.735528 3.559317 35 H 6.795795 8.059339 8.379485 7.516665 6.144857 36 H 2.916148 4.237658 5.263258 5.278204 4.283542 37 H 1.081002 2.127648 3.379902 3.861484 3.391662 38 H 2.141451 1.080256 2.149756 3.396617 3.861688 39 H 3.860971 3.396955 2.148863 1.080315 2.142152 40 H 3.384470 3.861224 3.385782 2.138434 1.079798 41 H 8.297456 9.103385 8.738236 7.465180 6.468019 42 H 11.891431 12.903196 12.758012 11.564107 10.430520 43 H 10.972638 12.136855 12.263517 11.238036 9.974266 44 H 6.687998 7.863555 8.214870 7.471952 6.225752 45 H 5.276143 6.330547 6.569929 5.821115 4.656993 46 H 6.378093 7.351717 7.219060 6.058817 4.838057 47 H 6.761584 7.902701 8.040236 7.066827 5.765419 48 H 7.788487 8.875647 8.857922 7.737297 6.466787 26 27 28 29 30 26 C 0.000000 27 C 1.390842 0.000000 28 C 2.398655 1.382612 0.000000 29 C 2.816027 2.424465 1.382412 0.000000 30 C 2.437074 2.783414 2.377692 1.387731 0.000000 31 C 1.389658 2.373258 2.711950 2.385199 1.380110 32 H 5.183495 5.182826 5.782358 6.348295 6.342704 33 H 3.340236 4.224855 4.646632 4.370496 3.508220 34 H 3.183017 3.590407 4.972396 5.854282 5.615973 35 H 2.705438 3.936474 4.874057 4.942965 4.030482 36 H 7.235961 8.264002 9.534044 9.935011 9.104288 37 H 8.304165 9.142879 10.501395 11.113248 10.441440 38 H 10.027471 10.649618 12.032219 12.824564 12.320942 39 H 8.147571 8.229593 9.529072 10.638408 10.582145 40 H 5.892484 6.152793 7.500145 8.492526 8.311990 41 H 2.140567 1.078112 2.142557 3.396468 3.861432 42 H 3.895370 3.394929 2.139103 1.079619 2.158967 43 H 3.399962 3.862728 3.372343 2.159775 1.079916 44 H 2.887011 4.182730 5.160534 5.220507 4.249728 45 H 3.444928 4.433607 5.670266 6.125476 5.453000 46 H 3.359192 3.616841 4.722805 5.487926 5.324362 47 H 3.998257 4.617605 5.529448 5.916084 5.449250 48 H 2.664536 3.043432 3.801000 4.218034 3.951752 31 32 33 34 35 31 C 0.000000 32 H 5.784928 0.000000 33 H 2.897886 4.150035 0.000000 34 H 4.418031 5.319479 5.200115 0.000000 35 H 2.795798 7.020208 4.412447 3.510863 0.000000 36 H 7.755265 9.303785 8.052684 5.284451 5.196720 37 H 9.066047 9.275589 9.017855 5.699276 6.814713 38 H 10.967957 10.217465 10.811832 7.063278 8.930248 39 H 9.418722 8.366693 9.793671 5.001697 8.048081 40 H 7.106873 7.202975 7.770200 2.753727 5.593362 41 H 3.357589 5.080157 4.917393 3.149791 4.415069 42 H 3.376613 7.039593 5.143381 6.903032 5.941014 43 H 2.128565 7.028483 3.755589 6.533559 4.520534 44 H 2.960268 5.149506 2.562771 3.526834 2.457739 45 H 4.132077 4.662042 3.720874 2.376762 3.251341 46 H 4.351167 7.430384 6.361099 2.581159 3.053565 47 H 4.501219 8.586115 6.690165 3.872756 2.513859 48 H 3.199965 7.619243 5.749623 3.675957 2.478452 36 37 38 39 40 36 H 0.000000 37 H 2.283548 0.000000 38 H 4.694994 2.453450 0.000000 39 H 6.291098 4.941749 4.287088 0.000000 40 H 4.752810 4.282704 4.941461 2.469768 0.000000 41 H 8.189366 8.841151 10.147745 7.409380 5.483250 42 H 10.990030 12.191751 13.895897 11.621820 9.514002 43 H 9.595152 11.060900 13.042059 11.528039 9.220019 44 H 5.530415 6.675722 8.660013 8.024419 5.823784 45 H 4.820571 5.442153 7.169063 6.361049 4.323282 46 H 5.807048 6.822092 8.376483 6.278622 3.953142 47 H 5.430823 6.960012 8.834566 7.472851 5.096762 48 H 6.718928 8.081146 9.867299 7.989606 5.618358 41 42 43 44 45 41 H 0.000000 42 H 4.275929 0.000000 43 H 4.940800 2.519933 0.000000 44 H 4.640669 6.229934 4.702390 0.000000 45 H 4.474393 7.182396 6.118840 1.768791 0.000000 46 H 3.382036 6.440504 6.187219 4.648653 4.319712 47 H 4.731611 6.820513 6.074856 4.775410 4.899776 48 H 3.324446 5.108106 4.707142 4.427837 4.770881 46 47 48 46 H 0.000000 47 H 1.770494 0.000000 48 H 1.767592 1.767883 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393425 0.0703518 0.0656439 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.7056609655 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.6658384144 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65150.chk" B after Tr= -0.000015 -0.000007 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 1270 227. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2729 376. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54787844 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 -0.000000187 0.000000498 -0.000000599 2 9 0.000001020 0.000001040 0.000000225 3 9 0.000001044 0.000000751 0.000000428 4 8 0.000000112 0.000000024 0.000000051 5 7 0.000000614 0.000000052 0.000000626 6 7 0.000000738 -0.000000583 0.000000956 7 7 0.000001130 -0.000000267 0.000001307 8 7 -0.000000366 -0.000000085 -0.000000375 9 7 -0.000002091 -0.000002301 -0.000000511 10 6 0.000001020 -0.000000432 0.000001166 11 6 0.000001227 0.000000161 0.000000967 12 6 0.000000417 0.000000078 0.000000351 13 6 0.000000338 0.000000361 0.000000067 14 6 0.000000117 0.000000629 -0.000000260 15 6 -0.000000069 0.000000840 -0.000000577 16 6 -0.000000427 0.000000465 -0.000000542 17 6 -0.000000611 0.000000030 -0.000000696 18 6 -0.000000802 -0.000000280 -0.000000257 19 6 -0.000001726 -0.000002031 -0.000000381 20 6 -0.000001015 -0.000000648 -0.000000584 21 6 -0.000001262 -0.000000870 -0.000000674 22 6 -0.000001644 -0.000001250 -0.000000524 23 6 -0.000001620 -0.000001478 -0.000000595 24 6 -0.000001365 -0.000001259 -0.000000632 25 6 -0.000001149 -0.000000838 -0.000000417 26 6 0.000000637 0.000000684 0.000000187 27 6 0.000000661 0.000000576 0.000000324 28 6 0.000000994 0.000000835 0.000000421 29 6 0.000001279 0.000001204 0.000000459 30 6 0.000001276 0.000001242 0.000000469 31 6 0.000000999 0.000000962 0.000000305 32 1 0.000000996 -0.000000833 0.000001411 33 1 0.000001364 0.000000373 0.000000965 34 1 -0.000000133 -0.000000158 -0.000000006 35 1 0.000000327 0.000000887 -0.000000257 36 1 -0.000000835 -0.000000027 -0.000000776 37 1 -0.000001177 -0.000000770 -0.000000597 38 1 -0.000001679 -0.000001506 -0.000000570 39 1 -0.000001386 -0.000001442 -0.000000425 40 1 -0.000000904 -0.000000685 -0.000000442 41 1 0.000000475 0.000000291 0.000000237 42 1 0.000001544 0.000001387 0.000000550 43 1 0.000001528 0.000001509 0.000000456 44 1 0.000000638 0.000000358 0.000000333 45 1 0.000000238 -0.000000143 0.000000319 46 1 -0.000000238 0.000000564 -0.000000573 47 1 -0.000000222 0.000001027 -0.000000832 48 1 0.000000173 0.000001055 -0.000000476 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002301 RMS 0.000000861 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000260 RMS 0.000000044 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 90 DE= -3.64D-12 DEPred=-1.93D-11 R= 1.88D-01 Trust test= 1.88D-01 RLast= 6.55D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 0 1 1 -1 0 0 Eigenvalues --- 0.00161 0.00253 0.00288 0.00362 0.00691 Eigenvalues --- 0.00862 0.01136 0.01367 0.01699 0.01758 Eigenvalues --- 0.01833 0.01869 0.01940 0.02112 0.02126 Eigenvalues --- 0.02183 0.02193 0.02221 0.02230 0.02237 Eigenvalues --- 0.02245 0.02257 0.02267 0.02281 0.02291 Eigenvalues --- 0.02308 0.02313 0.02318 0.02334 0.02398 Eigenvalues --- 0.02501 0.02590 0.02656 0.03771 0.04561 Eigenvalues --- 0.04820 0.05006 0.05386 0.05440 0.05597 Eigenvalues --- 0.05707 0.06008 0.06424 0.06725 0.07153 Eigenvalues --- 0.07593 0.08136 0.08287 0.09526 0.12788 Eigenvalues --- 0.15337 0.15546 0.15881 0.15921 0.15993 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16016 Eigenvalues --- 0.16032 0.16135 0.16211 0.16693 0.17145 Eigenvalues --- 0.19029 0.19613 0.20949 0.22061 0.22176 Eigenvalues --- 0.22748 0.23016 0.23037 0.23769 0.24073 Eigenvalues --- 0.24472 0.24642 0.24891 0.25005 0.25006 Eigenvalues --- 0.25556 0.25725 0.25979 0.26287 0.27371 Eigenvalues --- 0.29667 0.29777 0.30645 0.30952 0.32501 Eigenvalues --- 0.33748 0.34555 0.34780 0.34990 0.35049 Eigenvalues --- 0.35136 0.35304 0.35503 0.35880 0.35953 Eigenvalues --- 0.35990 0.36020 0.36036 0.36064 0.36187 Eigenvalues --- 0.36496 0.36548 0.36680 0.37338 0.38217 Eigenvalues --- 0.39217 0.41413 0.41623 0.42907 0.43081 Eigenvalues --- 0.43405 0.44183 0.46133 0.46424 0.47161 Eigenvalues --- 0.47255 0.47529 0.47983 0.48311 0.48554 Eigenvalues --- 0.48835 0.50052 0.50934 0.52417 0.52841 Eigenvalues --- 0.53052 0.53776 0.54822 0.56100 0.60768 Eigenvalues --- 0.64569 0.68521 1.29150 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 90 89 88 87 86 85 84 83 82 81 RFO step: Lambda=-3.15997943D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.61170786D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004025 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27545 -0.00000 0.00000 -0.00000 -0.00000 3.27545 R2 3.23734 -0.00000 0.00000 0.00000 0.00000 3.23734 R3 2.56532 -0.00000 0.00000 0.00000 0.00000 2.56532 R4 2.53478 0.00000 0.00000 -0.00000 -0.00000 2.53478 R5 2.65006 0.00000 0.00000 -0.00000 -0.00000 2.65006 R6 1.83392 0.00000 0.00000 0.00000 0.00000 1.83392 R7 2.54774 0.00000 0.00000 0.00000 0.00000 2.54775 R8 2.54093 -0.00000 0.00000 0.00000 0.00000 2.54093 R9 2.72097 0.00000 0.00000 -0.00000 -0.00000 2.72097 R10 2.49165 0.00000 0.00000 0.00000 0.00000 2.49165 R11 2.56303 0.00000 0.00000 0.00000 0.00000 2.56303 R12 2.48691 -0.00000 0.00000 -0.00000 -0.00000 2.48691 R13 2.45779 0.00000 0.00000 0.00000 0.00000 2.45779 R14 2.60049 0.00000 0.00000 -0.00000 -0.00000 2.60049 R15 2.18994 0.00000 0.00000 0.00000 0.00000 2.18994 R16 2.03545 0.00000 0.00000 -0.00000 -0.00000 2.03545 R17 2.03596 -0.00000 0.00000 -0.00000 -0.00000 2.03596 R18 2.92436 0.00000 0.00000 0.00000 0.00000 2.92436 R19 2.05397 -0.00000 0.00000 -0.00000 -0.00000 2.05397 R20 2.05527 0.00000 0.00000 0.00000 0.00000 2.05527 R21 2.95011 0.00000 0.00000 0.00000 0.00000 2.95011 R22 2.86655 -0.00000 0.00000 0.00000 0.00000 2.86655 R23 2.88940 0.00000 0.00000 -0.00000 -0.00000 2.88940 R24 2.83308 -0.00000 0.00000 -0.00000 -0.00000 2.83308 R25 2.06002 -0.00000 0.00000 -0.00000 -0.00000 2.06002 R26 2.05621 0.00000 0.00000 0.00000 0.00000 2.05621 R27 2.05719 -0.00000 0.00000 -0.00000 -0.00000 2.05719 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58350 -0.00000 0.00000 -0.00000 -0.00000 2.58350 R30 2.03345 -0.00000 0.00000 0.00000 0.00000 2.03345 R31 2.77062 -0.00000 0.00000 -0.00000 -0.00000 2.77062 R32 2.69818 0.00000 0.00000 0.00000 0.00000 2.69818 R33 2.64210 -0.00000 0.00000 -0.00000 -0.00000 2.64210 R34 2.64100 -0.00000 0.00000 0.00000 0.00000 2.64100 R35 2.61008 0.00000 0.00000 0.00000 0.00000 2.61008 R36 2.04280 -0.00000 0.00000 0.00000 0.00000 2.04280 R37 2.64216 0.00000 0.00000 0.00000 0.00000 2.64216 R38 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R39 2.63992 0.00000 0.00000 0.00000 0.00000 2.63992 R40 2.61246 0.00000 0.00000 -0.00000 -0.00000 2.61246 R41 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R42 2.04052 0.00000 0.00000 0.00000 0.00000 2.04052 R43 2.62831 -0.00000 0.00000 -0.00000 -0.00000 2.62831 R44 2.62607 -0.00000 0.00000 -0.00000 -0.00000 2.62607 R45 2.61276 0.00000 0.00000 0.00000 0.00000 2.61276 R46 2.03734 0.00000 0.00000 0.00000 0.00000 2.03734 R47 2.61238 0.00000 0.00000 0.00000 0.00000 2.61238 R48 2.62243 0.00000 0.00000 -0.00000 -0.00000 2.62243 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60803 -0.00000 0.00000 -0.00000 -0.00000 2.60803 R51 2.04075 -0.00000 0.00000 -0.00000 -0.00000 2.04074 A1 1.56128 0.00000 0.00000 0.00000 0.00000 1.56128 A2 1.86094 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 0.000254 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-1.761520D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901134 8.086303 6.690736 2 9 0 -1.728379 11.014363 3.034121 3 9 0 2.309260 9.219973 -0.088444 4 8 0 1.183034 8.321569 4.465795 5 7 0 1.082079 11.276546 4.991516 6 7 0 2.353280 11.065692 5.388073 7 7 0 2.189067 12.999865 4.228917 8 7 0 -0.473186 7.322523 6.508622 9 7 0 3.562738 4.012955 12.045121 10 6 0 2.973013 12.125824 4.907903 11 6 0 1.006428 12.426909 4.299488 12 6 0 0.044175 10.308587 5.234527 13 6 0 0.064053 9.132850 4.228537 14 6 0 -1.251558 8.307405 4.386437 15 6 0 -1.243507 7.077565 3.477983 16 6 0 -1.419501 7.883113 5.814504 17 6 0 -2.169774 7.365920 8.062217 18 6 0 -0.873561 7.026033 7.791392 19 6 0 2.812846 4.525942 11.325762 20 6 0 0.072010 6.389149 8.713278 21 6 0 -0.186683 6.321832 10.085624 22 6 0 0.705764 5.710557 10.944448 23 6 0 1.886731 5.156803 10.440903 24 6 0 2.159010 5.224906 9.072401 25 6 0 1.257237 5.835842 8.221079 26 6 0 0.181206 9.636757 2.802573 27 6 0 1.215645 9.197587 1.983117 28 6 0 1.303600 9.659276 0.682839 29 6 0 0.394451 10.553045 0.148341 30 6 0 -0.638783 11.002660 0.958323 31 6 0 -0.723226 10.538849 2.255417 32 1 0 4.028585 12.277164 5.059666 33 1 0 0.081339 12.794394 3.887274 34 1 0 1.035058 7.887702 5.321173 35 1 0 -2.084289 8.956752 4.115780 36 1 0 -2.728227 7.215808 8.969683 37 1 0 -1.085635 6.765003 10.490657 38 1 0 0.501123 5.664559 12.004146 39 1 0 3.072515 4.797500 8.685218 40 1 0 1.460649 5.884038 7.161709 41 1 0 1.945508 8.504588 2.369611 42 1 0 0.500694 10.889598 -0.871964 43 1 0 -1.373832 11.707978 0.599929 44 1 0 -0.910538 10.826660 5.195702 45 1 0 0.187946 9.910933 6.236566 46 1 0 -0.383952 6.452752 3.711925 47 1 0 -2.151485 6.493574 3.618066 48 1 0 -1.181150 7.376811 2.433265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829049 0.000000 3 F 8.625004 5.410432 0.000000 4 O 4.656838 4.216296 4.776673 0.000000 5 N 5.378753 3.434940 5.616178 3.003075 0.000000 6 N 6.179203 4.712076 5.779347 3.122544 1.348209 7 N 7.490914 4.551499 5.739481 4.791103 2.185591 8 N 2.551756 5.222772 7.406997 2.813237 4.511625 9 N 9.329697 12.578305 13.263018 9.037330 10.424335 10 C 7.348593 5.181650 5.817906 4.227510 2.074583 11 C 6.310940 3.328004 5.588896 4.112501 1.344605 12 C 3.966603 2.912362 5.886401 2.415821 1.439876 13 C 3.993748 2.859988 4.866711 1.402351 2.492778 14 C 2.842496 3.063288 5.791093 2.435926 3.824628 15 C 3.753273 3.991302 5.470966 2.900245 5.032949 16 C 1.733293 4.198888 7.108843 2.963857 4.295416 17 C 1.713126 6.227978 9.483277 5.008876 5.941107 18 C 2.539030 6.266507 8.776989 4.119174 5.452586 19 C 8.173690 11.466195 12.351988 8.007634 9.417477 20 C 3.976254 7.542335 9.512579 4.796846 6.225624 21 C 4.691147 8.609318 10.869250 6.120257 7.218648 22 C 6.062008 9.829988 11.688109 7.001293 8.158384 23 C 6.750509 10.111401 11.294026 6.798003 8.233743 24 C 6.282115 9.224446 9.995209 5.635837 7.378058 25 C 4.969766 7.914260 9.033674 4.504054 6.329456 26 C 5.198321 2.365994 3.613904 2.345141 2.879574 27 C 6.351732 3.615600 2.342618 2.632900 3.659286 28 C 7.499924 4.069114 1.341349 4.014319 4.607529 29 C 7.729724 3.612056 2.345132 4.923592 4.944960 30 C 6.817912 2.344418 3.600646 4.775942 4.393521 31 C 5.516368 1.357507 4.053282 3.665505 3.359994 32 H 8.261036 6.232186 6.229409 4.908826 3.112520 33 H 6.238643 2.677958 5.791930 4.642691 2.127133 34 H 4.172380 4.758487 5.715111 0.970468 3.405164 35 H 2.838188 2.351685 6.086712 3.346845 4.021721 36 H 2.445661 7.117556 10.556638 6.066768 6.843525 37 H 4.413759 8.606399 11.378469 6.623346 7.435964 38 H 6.758145 10.679533 12.733462 8.021934 9.000493 39 H 7.104835 9.676408 9.854845 5.813151 7.719022 40 H 4.908863 7.316222 8.025791 3.645076 5.825134 41 H 6.506691 4.498666 2.585754 2.238046 3.911987 42 H 8.753589 4.499093 2.583111 5.962552 5.904924 43 H 7.248938 2.555797 4.497688 5.740231 5.050116 44 H 3.702318 2.318734 6.393023 3.345339 2.052952 45 H 3.616346 3.891724 6.706948 2.579130 2.052930 46 H 4.228240 4.803665 5.417906 2.552693 5.201498 47 H 3.541194 4.577940 6.408565 3.896052 5.934569 48 H 4.646266 3.727234 4.683933 3.257778 5.184090 6 7 8 9 10 6 N 0.000000 7 N 2.260892 0.000000 8 N 4.822433 6.672096 0.000000 9 N 9.773443 11.989353 7.608860 0.000000 10 C 1.318526 1.356297 6.124564 10.821566 0.000000 11 C 2.202711 1.316014 5.755370 11.718540 2.080451 12 C 2.434902 3.585358 3.287485 9.919650 3.462243 13 C 3.212625 4.412424 2.960523 9.977630 4.228649 14 C 4.648255 5.820816 2.465669 10.013751 5.718326 15 C 5.700042 6.886226 3.136585 10.290174 6.731169 16 C 4.954243 6.458870 1.300605 8.866872 6.173872 17 C 6.426303 8.089191 2.300859 7.743875 7.684701 18 C 5.701516 7.599841 1.376120 6.844969 7.008459 19 C 8.845093 11.070757 6.467125 1.158867 9.948505 20 C 6.175049 8.263957 2.455389 5.378909 7.470350 21 C 7.143011 9.194636 3.725374 4.819617 8.395165 22 C 7.890822 10.021604 4.864659 3.500806 9.095929 23 C 7.788692 10.009685 5.071724 2.586678 8.964449 24 C 6.908458 9.160252 4.231006 3.503762 8.101130 25 C 6.048021 8.254022 2.852559 4.823023 7.313336 26 C 3.666683 4.168508 4.417998 11.335193 4.292092 27 C 4.046944 4.522001 5.181526 11.559982 4.496364 28 C 5.021858 4.951592 6.523582 12.887440 5.169329 29 C 5.617349 5.085143 7.186254 13.940739 5.637025 30 C 5.345942 4.762599 6.661580 13.763206 5.468615 31 C 4.422215 4.293339 5.338260 12.521785 4.818336 32 H 2.093362 2.143891 6.849371 10.831009 1.077111 33 H 3.225294 2.145101 6.092646 12.481358 3.138543 34 H 3.441192 5.353407 2.001065 8.161759 4.678476 35 H 5.075271 5.883973 3.315425 10.918081 6.020530 36 H 7.312404 8.950417 3.339673 7.700184 8.550465 37 H 7.507225 9.423724 4.067251 5.621165 8.739460 38 H 8.739287 10.821739 5.822277 3.478931 9.910340 39 H 7.118897 9.376454 4.866756 3.484936 8.245140 40 H 5.549064 7.730903 2.497094 5.636262 6.806377 41 H 3.979528 4.870714 4.937486 10.789147 4.540049 42 H 6.530784 5.772592 8.255029 14.950432 6.406831 43 H 6.101656 5.247169 7.413233 14.648397 6.134191 44 H 3.278208 3.907050 3.767495 10.646658 4.105194 45 H 2.596552 4.192451 2.685326 8.939501 3.798379 46 H 5.619708 7.053538 2.930184 9.537878 6.699501 47 H 6.658084 7.845084 3.443712 10.479555 7.723107 48 H 5.901774 6.797167 4.136749 11.234224 6.777465 11 12 13 14 15 11 C 0.000000 12 C 2.507492 0.000000 13 C 3.426941 1.547503 0.000000 14 C 4.698550 2.530397 1.561130 0.000000 15 C 5.861106 3.896547 2.548969 1.529006 0.000000 16 C 5.369030 2.891651 2.505607 1.499202 2.477743 17 C 7.061161 4.642918 4.775890 3.903957 4.685757 18 C 6.700538 4.260863 4.244023 3.657666 4.329551 19 C 10.726460 8.843509 8.896632 8.886680 9.195238 20 C 7.537189 5.240656 5.257457 4.914580 5.441765 21 C 8.495578 6.283363 6.501550 6.128392 6.734161 22 C 9.452791 7.360894 7.564875 7.319989 7.836865 23 C 9.557528 7.552631 7.597670 7.512104 7.872101 24 C 8.716535 6.711602 6.566877 6.564452 6.804922 25 C 7.673587 5.513298 5.313599 5.206453 5.503867 26 C 3.272108 2.526763 1.516911 2.515673 3.005903 27 C 3.979682 3.630197 2.524335 3.557451 3.574430 28 C 4.563798 4.767140 3.792832 4.698194 4.578845 29 C 4.595422 5.104091 4.332911 5.070868 5.084131 30 C 3.987303 4.385669 3.832032 4.403618 4.703270 31 C 3.276386 3.084967 2.547517 3.130450 3.707539 32 H 3.119892 4.447628 5.127865 6.640191 7.571824 33 H 1.077384 2.827669 3.677453 4.707318 5.882590 34 H 4.652855 2.617258 1.920181 2.505692 3.040647 35 H 4.650620 2.758516 2.158495 1.090113 2.155236 36 H 7.931831 5.585954 5.826692 4.937437 5.690542 37 H 8.646646 6.438972 6.792836 6.298257 7.021411 38 H 10.263842 8.222137 8.525266 8.251425 8.816789 39 H 9.039426 7.172879 6.907106 7.035380 7.137369 40 H 7.155961 5.029618 4.594427 4.575031 4.723008 41 H 4.471118 3.882940 2.718491 3.785195 3.665339 42 H 5.418764 6.151034 5.412202 6.114645 6.041181 43 H 4.457492 5.044654 4.676066 5.090824 5.453522 44 H 2.653065 1.086915 2.180419 2.667930 4.137287 45 H 3.279073 1.087603 2.157068 2.840150 4.205570 46 H 6.161894 4.167622 2.765958 2.155793 1.088097 47 H 6.755828 4.689156 3.499580 2.165697 1.088619 48 H 5.811349 4.236013 2.803072 2.164681 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.425410 0.000000 18 C 2.222774 1.367128 0.000000 19 C 7.717339 6.598689 5.686107 0.000000 20 C 3.586004 2.530525 1.466151 4.220047 0.000000 21 C 4.711677 3.019427 2.496236 3.709493 1.398137 22 C 5.962640 4.395019 3.763841 2.447143 2.416661 23 C 6.306148 5.195534 4.258302 1.427813 2.792235 24 C 5.521385 4.933840 3.752535 2.448201 2.416609 25 C 4.140996 3.756432 2.478202 3.711443 1.397559 26 C 3.835265 6.192549 5.728588 10.280598 6.745021 27 C 4.832325 7.195243 6.543431 10.566945 7.381754 28 C 6.074868 8.472251 7.887048 11.912210 8.757768 29 C 6.521071 8.908561 8.512573 12.927078 9.528911 30 C 5.824396 8.126200 7.909457 12.702181 9.051466 31 C 4.494978 6.773397 6.558163 11.442465 7.717278 32 H 7.039823 8.459036 7.685554 10.041086 7.979479 33 H 5.485199 7.208744 7.030502 11.452490 8.019823 34 H 2.503649 4.249297 3.238407 7.107535 3.831383 35 H 2.116673 4.255869 4.324773 9.777415 5.690272 36 H 3.480404 1.076056 2.205486 6.594693 2.930944 37 H 4.819548 2.726496 2.720136 4.572630 2.154178 38 H 6.849996 5.056394 4.635802 2.664717 3.396907 39 H 6.159564 5.870819 4.619177 2.667141 3.396641 40 H 3.755866 4.023289 2.673796 4.583906 2.142620 41 H 4.855596 7.116030 6.287208 9.838421 6.944580 42 H 7.578585 9.968314 9.584855 13.950866 10.597861 43 H 6.467106 8.670221 8.595814 13.570313 9.808508 44 H 3.050644 4.666831 4.602580 9.546742 5.747195 45 H 2.621846 3.920323 3.444841 7.860543 4.307030 46 H 2.745749 4.790415 4.148544 8.479541 5.022497 47 H 2.700177 4.528996 4.396960 9.376819 5.560217 48 H 3.427234 5.715121 5.378400 10.156572 6.479541 21 22 23 24 25 21 C 0.000000 22 C 1.381194 0.000000 23 C 2.404696 1.398172 0.000000 24 C 2.780673 2.419161 1.396987 0.000000 25 C 2.407824 2.781466 2.405197 1.382456 0.000000 26 C 8.010424 9.054298 9.017920 7.917504 6.705594 27 C 8.711321 9.629372 9.397469 8.181080 7.086270 28 C 10.088203 11.011376 10.762533 9.527859 8.452565 29 C 10.816213 11.836491 11.716790 10.542370 9.389649 30 C 10.267529 11.381425 11.422416 10.346416 9.112547 31 C 8.909727 10.042592 10.138070 9.111341 7.850454 32 H 8.859724 9.422957 9.178496 8.326565 7.691913 33 H 8.965792 10.018700 10.224592 9.407412 8.281669 34 H 5.161840 6.039007 5.864707 4.735553 3.559347 35 H 6.795788 8.059334 8.379486 7.516671 6.144864 36 H 2.916155 4.237660 5.263252 5.278193 4.283531 37 H 1.081002 2.127649 3.379902 3.861485 3.391662 38 H 2.141451 1.080256 2.149756 3.396617 3.861688 39 H 3.860972 3.396956 2.148863 1.080315 2.142152 40 H 3.384470 3.861224 3.385783 2.138435 1.079798 41 H 8.297440 9.103373 8.738242 7.465205 6.468045 42 H 11.891413 12.903181 12.758016 11.564131 10.430543 43 H 10.972615 12.136838 12.263520 11.238058 9.974288 44 H 6.687958 7.863525 8.214873 7.471985 6.225787 45 H 5.276100 6.330516 6.569937 5.821159 4.657042 46 H 6.378094 7.351715 7.219046 6.058791 4.838031 47 H 6.761600 7.902711 8.040226 7.066799 5.765390 48 H 7.788488 8.875645 8.857912 7.737279 6.466770 26 27 28 29 30 26 C 0.000000 27 C 1.390842 0.000000 28 C 2.398656 1.382612 0.000000 29 C 2.816027 2.424465 1.382412 0.000000 30 C 2.437074 2.783414 2.377692 1.387731 0.000000 31 C 1.389658 2.373258 2.711950 2.385199 1.380110 32 H 5.183487 5.182816 5.782344 6.348278 6.342689 33 H 3.340242 4.224865 4.646643 4.370504 3.508224 34 H 3.183017 3.590408 4.972397 5.854282 5.615974 35 H 2.705437 3.936473 4.874056 4.942963 4.030479 36 H 7.235954 8.263999 9.534041 9.935006 9.104280 37 H 8.304125 9.142844 10.501360 11.113209 10.441399 38 H 10.027444 10.649594 12.032195 12.824538 12.320913 39 H 8.147612 8.229635 9.529113 10.638449 10.582185 40 H 5.892532 6.152841 7.500190 8.492570 8.312033 41 H 2.140566 1.078112 2.142557 3.396468 3.861432 42 H 3.895370 3.394929 2.139103 1.079619 2.158967 43 H 3.399962 3.862728 3.372343 2.159775 1.079916 44 H 2.887012 4.182731 5.160535 5.220509 4.249730 45 H 3.444927 4.433606 5.670265 6.125475 5.452999 46 H 3.359198 3.616850 4.722816 5.487937 5.324371 47 H 3.998259 4.617608 5.529452 5.916087 5.449252 48 H 2.664538 3.043433 3.801003 4.218040 3.951759 31 32 33 34 35 31 C 0.000000 32 H 5.784917 0.000000 33 H 2.897890 4.150035 0.000000 34 H 4.418031 5.319489 5.200122 0.000000 35 H 2.795796 7.020206 4.412443 3.510864 0.000000 36 H 7.755256 9.303766 8.052649 5.284447 5.196721 37 H 9.066004 9.275496 9.017763 5.699242 6.814699 38 H 10.967928 10.217403 10.811770 7.063255 8.930241 39 H 9.418762 8.366843 9.793759 5.001738 8.048091 40 H 7.106917 7.203120 7.770292 2.753792 5.593374 41 H 3.357589 5.080151 4.917404 3.149792 4.415068 42 H 3.376613 7.039573 5.143389 6.903033 5.941012 43 H 2.128565 7.028466 3.755590 6.533559 4.520531 44 H 2.960269 5.149505 2.562768 3.526834 2.457738 45 H 4.132077 4.662044 3.720872 2.376764 3.251345 46 H 4.351173 7.430388 6.361105 2.581153 3.053565 47 H 4.501220 8.586116 6.690164 3.872753 2.513857 48 H 3.199970 7.619238 5.749628 3.675949 2.478454 36 37 38 39 40 36 H 0.000000 37 H 2.283571 0.000000 38 H 4.695002 2.453452 0.000000 39 H 6.291085 4.941750 4.287089 0.000000 40 H 4.752794 4.282703 4.941462 2.469769 0.000000 41 H 8.189365 8.841118 10.147722 7.409422 5.483300 42 H 10.990026 12.191713 13.895871 11.621861 9.514044 43 H 9.595142 11.060857 13.042029 11.528079 9.220060 44 H 5.530387 6.675648 8.659965 8.024476 5.823850 45 H 4.820549 5.442074 7.169013 6.361119 4.323372 46 H 5.807056 6.822101 8.376486 6.278588 3.953100 47 H 5.430843 6.960044 8.834587 7.472809 5.096709 48 H 6.718938 8.081151 9.867300 7.989583 5.618333 41 42 43 44 45 41 H 0.000000 42 H 4.275929 0.000000 43 H 4.940800 2.519933 0.000000 44 H 4.640669 6.229936 4.702391 0.000000 45 H 4.474391 7.182395 6.118840 1.768791 0.000000 46 H 3.382044 6.440515 6.187227 4.648651 4.319710 47 H 4.731614 6.820516 6.074858 4.775407 4.899777 48 H 3.324444 5.108112 4.707149 4.427838 4.770881 46 47 48 46 H 0.000000 47 H 1.770494 0.000000 48 H 1.767592 1.767883 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393430 0.0703516 0.0656440 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.7057861777 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.6659636221 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65150.chk" B after Tr= 0.000028 0.000012 -0.000017 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= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2407 1647. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2417 2148. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54787844 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 -0.000000389 0.000000570 -0.000000549 2 9 0.000000942 0.000001086 0.000000284 3 9 0.000001017 0.000000756 0.000000446 4 8 0.000000139 0.000000018 0.000000110 5 7 0.000000845 -0.000000181 0.000000798 6 7 0.000000520 -0.000000314 0.000000829 7 7 0.000001556 -0.000000100 0.000001346 8 7 -0.000000592 0.000000050 -0.000000454 9 7 -0.000002245 -0.000002191 -0.000000643 10 6 0.000000986 -0.000000622 0.000001198 11 6 0.000001039 -0.000000065 0.000001016 12 6 0.000000481 0.000000057 0.000000348 13 6 0.000000254 0.000000395 0.000000067 14 6 0.000000142 0.000000571 -0.000000306 15 6 -0.000000010 0.000000877 -0.000000538 16 6 0.000000094 0.000000189 -0.000000223 17 6 -0.000000770 -0.000000002 -0.000000629 18 6 -0.000000638 -0.000000141 -0.000000744 19 6 -0.000001658 -0.000002060 -0.000000361 20 6 -0.000000995 -0.000000705 -0.000000463 21 6 -0.000001210 -0.000000964 -0.000000551 22 6 -0.000001503 -0.000001367 -0.000000649 23 6 -0.000001697 -0.000001446 -0.000000550 24 6 -0.000001327 -0.000001253 -0.000000370 25 6 -0.000001124 -0.000000787 -0.000000522 26 6 0.000000692 0.000000559 0.000000311 27 6 0.000000766 0.000000535 0.000000214 28 6 0.000000899 0.000000879 0.000000494 29 6 0.000001386 0.000001136 0.000000423 30 6 0.000001337 0.000001252 0.000000327 31 6 0.000000938 0.000001032 0.000000321 32 1 0.000000978 -0.000000797 0.000001384 33 1 0.000001183 0.000000477 0.000000860 34 1 -0.000000154 -0.000000156 -0.000000045 35 1 0.000000263 0.000000950 -0.000000291 36 1 -0.000000885 -0.000000020 -0.000000747 37 1 -0.000001220 -0.000000819 -0.000000611 38 1 -0.000001695 -0.000001543 -0.000000635 39 1 -0.000001387 -0.000001379 -0.000000423 40 1 -0.000000898 -0.000000632 -0.000000413 41 1 0.000000453 0.000000308 0.000000221 42 1 0.000001523 0.000001382 0.000000586 43 1 0.000001506 0.000001527 0.000000461 44 1 0.000000545 0.000000427 0.000000331 45 1 0.000000265 -0.000000146 0.000000251 46 1 -0.000000267 0.000000587 -0.000000575 47 1 -0.000000249 0.000001004 -0.000000831 48 1 0.000000165 0.000001067 -0.000000500 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002245 RMS 0.000000862 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000252 RMS 0.000000060 Search for a local minimum. Step number 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 91 DE= 3.91D-11 DEPred=-1.76D-11 R=-2.22D+00 Trust test=-2.22D+00 RLast= 1.14D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 0 1 1 -1 0 0 Eigenvalues --- 0.00158 0.00177 0.00301 0.00371 0.00696 Eigenvalues --- 0.00867 0.01135 0.01365 0.01699 0.01766 Eigenvalues --- 0.01837 0.01870 0.01941 0.02112 0.02126 Eigenvalues --- 0.02183 0.02193 0.02221 0.02230 0.02236 Eigenvalues --- 0.02247 0.02257 0.02267 0.02281 0.02294 Eigenvalues --- 0.02307 0.02312 0.02318 0.02335 0.02398 Eigenvalues --- 0.02502 0.02590 0.02658 0.03781 0.04559 Eigenvalues --- 0.04926 0.05018 0.05396 0.05458 0.05596 Eigenvalues --- 0.05706 0.06000 0.06450 0.06741 0.07248 Eigenvalues --- 0.07676 0.08150 0.08373 0.09533 0.12790 Eigenvalues --- 0.15400 0.15585 0.15880 0.15925 0.15993 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16017 Eigenvalues --- 0.16032 0.16121 0.16222 0.16699 0.17170 Eigenvalues --- 0.19038 0.19610 0.20952 0.22059 0.22239 Eigenvalues --- 0.22689 0.23015 0.23130 0.23772 0.24108 Eigenvalues --- 0.24474 0.24642 0.24895 0.25005 0.25009 Eigenvalues --- 0.25562 0.25805 0.26034 0.26309 0.27379 Eigenvalues --- 0.29690 0.29854 0.30648 0.30988 0.32500 Eigenvalues --- 0.33749 0.34600 0.34782 0.34989 0.35049 Eigenvalues --- 0.35135 0.35302 0.35507 0.35882 0.35953 Eigenvalues --- 0.35992 0.36022 0.36037 0.36066 0.36187 Eigenvalues --- 0.36498 0.36554 0.36672 0.37346 0.38247 Eigenvalues --- 0.39245 0.41411 0.41719 0.42914 0.43083 Eigenvalues --- 0.43465 0.44220 0.46130 0.46395 0.47186 Eigenvalues --- 0.47259 0.47533 0.47988 0.48313 0.48575 Eigenvalues --- 0.48831 0.50153 0.50914 0.52392 0.52831 Eigenvalues --- 0.53089 0.53771 0.54854 0.56128 0.60806 Eigenvalues --- 0.64722 0.68725 1.29255 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 91 90 89 88 87 86 85 84 83 82 RFO step: Lambda=-7.96129004D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.37631 0.62369 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002505 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27545 0.00000 0.00000 -0.00000 0.00000 3.27545 R2 3.23734 -0.00000 -0.00000 -0.00000 -0.00000 3.23734 R3 2.56532 0.00000 -0.00000 -0.00000 -0.00000 2.56532 R4 2.53478 0.00000 0.00000 0.00000 0.00000 2.53478 R5 2.65006 0.00000 0.00000 0.00000 0.00000 2.65006 R6 1.83392 0.00000 -0.00000 0.00000 -0.00000 1.83392 R7 2.54775 -0.00000 -0.00000 0.00000 0.00000 2.54775 R8 2.54093 0.00000 -0.00000 -0.00000 -0.00000 2.54093 R9 2.72097 0.00000 0.00000 0.00000 0.00000 2.72097 R10 2.49165 -0.00000 -0.00000 0.00000 -0.00000 2.49165 R11 2.56303 -0.00000 -0.00000 -0.00000 -0.00000 2.56303 R12 2.48691 0.00000 0.00000 0.00000 0.00000 2.48691 R13 2.45779 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3.14038 D97 0.00048 0.00000 0.00000 -0.00000 0.00000 0.00048 D98 -3.13370 -0.00000 0.00000 -0.00000 0.00000 -3.13370 D99 3.13956 0.00000 0.00000 -0.00000 0.00000 3.13956 D100 0.00538 -0.00000 0.00000 -0.00000 0.00000 0.00539 D101 3.13400 -0.00000 -0.00000 -0.00000 -0.00000 3.13400 D102 -0.01415 -0.00000 -0.00000 -0.00000 -0.00000 -0.01415 D103 -0.00351 -0.00000 -0.00000 -0.00000 -0.00000 -0.00351 D104 3.13152 0.00000 0.00000 -0.00000 0.00000 3.13152 D105 0.03077 0.00000 0.00000 0.00000 0.00000 0.03077 D106 -3.13430 0.00000 0.00000 0.00000 0.00000 -3.13430 D107 -3.11498 0.00000 -0.00000 0.00000 0.00000 -3.11498 D108 0.00313 0.00000 0.00000 0.00000 0.00000 0.00313 D109 -3.14026 0.00000 0.00000 -0.00000 0.00000 -3.14026 D110 -0.00066 0.00000 -0.00000 -0.00000 -0.00000 -0.00066 D111 0.00795 -0.00000 -0.00000 -0.00000 -0.00000 0.00795 D112 -3.13564 -0.00000 -0.00000 -0.00000 -0.00000 -3.13564 D113 -3.13826 -0.00000 -0.00000 0.00000 0.00000 -3.13826 D114 -0.00363 -0.00000 0.00000 0.00000 0.00000 -0.00363 D115 0.00534 0.00000 0.00000 0.00000 0.00000 0.00534 D116 3.13996 0.00000 0.00000 0.00000 0.00000 3.13996 D117 -0.00564 -0.00000 -0.00000 -0.00000 -0.00000 -0.00564 D118 3.13151 -0.00000 0.00000 0.00000 0.00000 3.13151 D119 -3.14016 -0.00000 -0.00000 -0.00000 -0.00000 -3.14016 D120 -0.00302 -0.00000 -0.00000 0.00000 -0.00000 -0.00302 D121 3.11986 0.00000 0.00000 -0.00000 -0.00000 3.11986 D122 0.00151 0.00000 -0.00000 -0.00000 -0.00000 0.00151 D123 -0.01739 -0.00000 -0.00000 -0.00000 -0.00000 -0.01739 D124 -3.13574 -0.00000 -0.00000 -0.00000 -0.00000 -3.13574 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 0.000025 0.000004 NO Predicted change in Energy=-3.142543D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901141 8.086297 6.690736 2 9 0 -1.728376 11.014371 3.034123 3 9 0 2.309248 9.219958 -0.088449 4 8 0 1.183029 8.321566 4.465794 5 7 0 1.082090 11.276541 4.991514 6 7 0 2.353288 11.065681 5.388076 7 7 0 2.189090 12.999852 4.228914 8 7 0 -0.473189 7.322530 6.508625 9 7 0 3.562748 4.012972 12.045122 10 6 0 2.973029 12.125808 4.907905 11 6 0 1.006447 12.426902 4.299483 12 6 0 0.044179 10.308589 5.234526 13 6 0 0.064051 9.132852 4.228537 14 6 0 -1.251563 8.307411 4.386440 15 6 0 -1.243520 7.077572 3.477985 16 6 0 -1.419505 7.883118 5.814507 17 6 0 -2.169781 7.365912 8.062216 18 6 0 -0.873564 7.026033 7.791394 19 6 0 2.812854 4.525956 11.325762 20 6 0 0.072008 6.389151 8.713279 21 6 0 -0.186705 6.321793 10.085619 22 6 0 0.705745 5.710522 10.944442 23 6 0 1.886736 5.156812 10.440904 24 6 0 2.159033 5.224955 9.072407 25 6 0 1.257258 5.835887 8.221086 26 6 0 0.181203 9.636756 2.802573 27 6 0 1.215638 9.197580 1.983115 28 6 0 1.303592 9.659267 0.682836 29 6 0 0.394446 10.553039 0.148338 30 6 0 -0.638784 11.002660 0.958322 31 6 0 -0.723227 10.538851 2.255417 32 1 0 4.028602 12.277142 5.059670 33 1 0 0.081361 12.794391 3.887264 34 1 0 1.035053 7.887702 5.321173 35 1 0 -2.084292 8.956762 4.115787 36 1 0 -2.728235 7.215796 8.969680 37 1 0 -1.085676 6.764926 10.490649 38 1 0 0.501089 5.664492 12.004136 39 1 0 3.072557 4.797583 8.685228 40 1 0 1.460685 5.884113 7.161721 41 1 0 1.945499 8.504579 2.369608 42 1 0 0.500688 10.889590 -0.871967 43 1 0 -1.373831 11.707981 0.599929 44 1 0 -0.910531 10.826668 5.195701 45 1 0 0.187948 9.910935 6.236566 46 1 0 -0.383965 6.452757 3.711923 47 1 0 -2.151498 6.493584 3.618072 48 1 0 -1.181167 7.376819 2.433267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829059 0.000000 3 F 8.625004 5.410432 0.000000 4 O 4.656841 4.216297 4.776673 0.000000 5 N 5.378767 3.434942 5.616180 3.003073 0.000000 6 N 6.179213 4.712080 5.779356 3.122543 1.348209 7 N 7.490930 4.551504 5.739482 4.791098 2.185591 8 N 2.551755 5.222772 7.406995 2.813235 4.511620 9 N 9.329699 12.578302 13.263013 9.037326 10.424322 10 C 7.348605 5.181655 5.817913 4.227507 2.074583 11 C 6.310958 3.328008 5.588893 4.112496 1.344604 12 C 3.966616 2.912362 5.886401 2.415820 1.439876 13 C 3.993753 2.859988 4.866710 1.402351 2.492778 14 C 2.842495 3.063290 5.791092 2.435926 3.824628 15 C 3.753265 3.991301 5.470963 2.900246 5.032948 16 C 1.733293 4.198891 7.108842 2.963857 4.295418 17 C 1.713126 6.227986 9.483276 5.008878 5.941118 18 C 2.539030 6.266512 8.776988 4.119175 5.452589 19 C 8.173692 11.466193 12.351983 8.007631 9.417465 20 C 3.976254 7.542338 9.512577 4.796846 6.225623 21 C 4.691148 8.609334 10.869260 6.120270 7.218675 22 C 6.062009 9.830001 11.688116 7.001303 8.158404 23 C 6.750511 10.111401 11.294022 6.798000 8.233734 24 C 6.282117 9.224433 9.995194 5.635820 7.378020 25 C 4.969768 7.914246 9.033659 4.504035 6.329418 26 C 5.198325 2.365994 3.613904 2.345141 2.879576 27 C 6.351733 3.615600 2.342618 2.632900 3.659287 28 C 7.499925 4.069113 1.341349 4.014318 4.607532 29 C 7.729727 3.612056 2.345132 4.923592 4.944963 30 C 6.817918 2.344418 3.600646 4.775942 4.393524 31 C 5.516374 1.357507 4.053282 3.665506 3.359997 32 H 8.261047 6.232192 6.229420 4.908824 3.112520 33 H 6.238664 2.677960 5.791921 4.642686 2.127133 34 H 4.172381 4.758486 5.715110 0.970468 3.405160 35 H 2.838189 2.351686 6.086712 3.346845 4.021722 36 H 2.445660 7.117565 10.556638 6.066771 6.843539 37 H 4.413760 8.606430 11.378489 6.623371 7.436018 38 H 6.758145 10.679553 12.733475 8.021951 9.000529 39 H 7.104837 9.676384 9.854819 5.813123 7.718962 40 H 4.908866 7.316195 8.025764 3.645037 5.825067 41 H 6.506691 4.498666 2.585754 2.238046 3.911987 42 H 8.753592 4.499093 2.583111 5.962552 5.904928 43 H 7.248945 2.555797 4.497688 5.740231 5.050120 44 H 3.702336 2.318733 6.393022 3.345339 2.052953 45 H 3.616358 3.891723 6.706950 2.579130 2.052930 46 H 4.228233 4.803663 5.417898 2.552693 5.201496 47 H 3.541181 4.577941 6.408562 3.896053 5.934569 48 H 4.646258 3.727231 4.683931 3.257781 5.184090 6 7 8 9 10 6 N 0.000000 7 N 2.260892 0.000000 8 N 4.822425 6.672090 0.000000 9 N 9.773421 11.989331 7.608860 0.000000 10 C 1.318526 1.356297 6.124557 10.821541 0.000000 11 C 2.202711 1.316014 5.755367 11.718525 2.080451 12 C 2.434902 3.585358 3.287483 9.919644 3.462243 13 C 3.212626 4.412423 2.960522 9.977627 4.228650 14 C 4.648255 5.820816 2.465670 10.013751 5.718326 15 C 5.700043 6.886225 3.136589 10.290180 6.731169 16 C 4.954242 6.458872 1.300605 8.866873 6.173872 17 C 6.426310 8.089205 2.300859 7.743877 7.684710 18 C 5.701515 7.599844 1.376120 6.844969 7.008459 19 C 8.845074 11.070739 6.467126 1.158867 9.948482 20 C 6.175043 8.263954 2.455389 5.378910 7.470343 21 C 7.143036 9.194665 3.725377 4.819617 8.395191 22 C 7.890839 10.021625 4.864661 3.500806 9.095947 23 C 7.788676 10.009671 5.071725 2.586678 8.964430 24 C 6.908409 9.160204 4.231004 3.503762 8.101076 25 C 6.047973 8.253977 2.852556 4.823023 7.313285 26 C 3.666689 4.168509 4.417997 11.335189 4.292096 27 C 4.046951 4.522001 5.181524 11.559977 4.496369 28 C 5.021867 4.951593 6.523581 12.887435 5.169337 29 C 5.617358 5.085148 7.186253 13.940735 5.637035 30 C 5.345950 4.762606 6.661579 13.763202 5.468624 31 C 4.422221 4.293343 5.338260 12.521781 4.818343 32 H 2.093362 2.143891 6.849363 10.830977 1.077111 33 H 3.225294 2.145101 6.092645 12.481347 3.138543 34 H 3.441188 5.353401 2.001064 8.161756 4.678470 35 H 5.075271 5.883975 3.315425 10.918080 6.020531 36 H 7.312413 8.950433 3.339673 7.700188 8.550476 37 H 7.507278 9.423785 4.067257 5.621164 8.739518 38 H 8.739322 10.821781 5.822280 3.478931 9.910378 39 H 7.118822 9.376378 4.866752 3.484937 8.245056 40 H 5.548982 7.730825 2.497087 5.636262 6.806293 41 H 3.979534 4.870712 4.937485 10.789143 4.540051 42 H 6.530794 5.772598 8.255028 14.950427 6.406842 43 H 6.101665 5.247177 7.413233 14.648393 6.134201 44 H 3.278208 3.907051 3.767495 10.646654 4.105195 45 H 2.596549 4.192450 2.685323 8.939495 3.798378 46 H 5.619708 7.053534 2.930190 9.537887 6.699499 47 H 6.658084 7.845084 3.443715 10.479562 7.723107 48 H 5.901777 6.797167 4.136753 11.234231 6.777468 11 12 13 14 15 11 C 0.000000 12 C 2.507492 0.000000 13 C 3.426939 1.547503 0.000000 14 C 4.698551 2.530397 1.561129 0.000000 15 C 5.861104 3.896547 2.548969 1.529006 0.000000 16 C 5.369033 2.891653 2.505608 1.499202 2.477743 17 C 7.061176 4.642930 4.775895 3.903956 4.685752 18 C 6.700543 4.260868 4.244026 3.657667 4.329551 19 C 10.726447 8.843504 8.896629 8.886680 9.195244 20 C 7.537189 5.240657 5.257458 4.914580 5.441768 21 C 8.495608 6.283387 6.501564 6.128397 6.734158 22 C 9.452813 7.360912 7.564885 7.319992 7.836864 23 C 9.557519 7.552627 7.597668 7.512105 7.872106 24 C 8.716496 6.711577 6.566862 6.564449 6.804933 25 C 7.673549 5.513271 5.313583 5.206450 5.503878 26 C 3.272107 2.526763 1.516911 2.515673 3.005901 27 C 3.979679 3.630198 2.524335 3.557450 3.574427 28 C 4.563796 4.767140 3.792832 4.698193 4.578841 29 C 4.595422 5.104092 4.332911 5.070867 5.084128 30 C 3.987305 4.385669 3.832032 4.403618 4.703267 31 C 3.276387 3.084968 2.547517 3.130451 3.707537 32 H 3.119893 4.447628 5.127866 6.640191 7.571824 33 H 1.077384 2.827669 3.677450 4.707319 5.882588 34 H 4.652849 2.617256 1.920181 2.505692 3.040649 35 H 4.650622 2.758515 2.158494 1.090113 2.155236 36 H 7.931849 5.585967 5.826697 4.937436 5.690536 37 H 8.646705 6.439018 6.792863 6.298266 7.021404 38 H 10.263882 8.222166 8.525283 8.251430 8.816785 39 H 9.039363 7.172838 6.907080 7.035374 7.137384 40 H 7.155895 5.029568 4.594394 4.575024 4.723026 41 H 4.471114 3.882941 2.718491 3.785194 3.665336 42 H 5.418765 6.151034 5.412202 6.114644 6.041178 43 H 4.457496 5.044655 4.676066 5.090824 5.453519 44 H 2.653066 1.086915 2.180419 2.667932 4.137288 45 H 3.279073 1.087603 2.157068 2.840149 4.205569 46 H 6.161890 4.167622 2.765957 2.155793 1.088097 47 H 6.755828 4.689156 3.499580 2.165697 1.088619 48 H 5.811348 4.236013 2.803072 2.164681 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.425410 0.000000 18 C 2.222774 1.367128 0.000000 19 C 7.717340 6.598692 5.686108 0.000000 20 C 3.586004 2.530526 1.466151 4.220048 0.000000 21 C 4.711680 3.019426 2.496237 3.709493 1.398137 22 C 5.962642 4.395019 3.763841 2.447144 2.416661 23 C 6.306149 5.195536 4.258303 1.427813 2.792236 24 C 5.521384 4.933844 3.752536 2.448201 2.416609 25 C 4.140994 3.756435 2.478202 3.711444 1.397559 26 C 3.835266 6.192552 5.728590 10.280595 6.745021 27 C 4.832324 7.195244 6.543431 10.566941 7.381753 28 C 6.074867 8.472252 7.887048 11.912205 8.757767 29 C 6.521071 8.908563 8.512574 12.927074 9.528911 30 C 5.824397 8.126204 7.909460 12.702177 9.051467 31 C 4.494980 6.773402 6.558165 11.442462 7.717279 32 H 7.039822 8.459043 7.685551 10.041058 7.979470 33 H 5.485205 7.208762 7.030510 11.452482 8.019826 34 H 2.503648 4.249299 3.238408 7.107532 3.831383 35 H 2.116673 4.255869 4.324773 9.777414 5.690272 36 H 3.480404 1.076056 2.205487 6.594698 2.930946 37 H 4.819554 2.726491 2.720138 4.572630 2.154179 38 H 6.849999 5.056392 4.635802 2.664717 3.396908 39 H 6.159560 5.870823 4.619178 2.667142 3.396641 40 H 3.755862 4.023295 2.673796 4.583906 2.142620 41 H 4.855594 7.116030 6.287208 9.838417 6.944578 42 H 7.578585 9.968317 9.584856 13.950862 10.597861 43 H 6.467108 8.670226 8.595817 13.570310 9.808509 44 H 3.050650 4.666846 4.602588 9.546739 5.747199 45 H 2.621847 3.920335 3.444846 7.860538 4.307031 46 H 2.745749 4.790412 4.148546 8.479550 5.022501 47 H 2.700176 4.528986 4.396957 9.376825 5.560218 48 H 3.427234 5.715116 5.378401 10.156579 6.479544 21 22 23 24 25 21 C 0.000000 22 C 1.381194 0.000000 23 C 2.404696 1.398172 0.000000 24 C 2.780673 2.419161 1.396987 0.000000 25 C 2.407824 2.781466 2.405197 1.382456 0.000000 26 C 8.010437 9.054308 9.017917 7.917488 6.705579 27 C 8.711332 9.629380 9.397466 8.181064 7.086254 28 C 10.088214 11.011384 10.762530 9.527844 8.452550 29 C 10.816226 11.836501 11.716787 10.542355 9.389634 30 C 10.267543 11.381436 11.422414 10.346402 9.112533 31 C 8.909742 10.042603 10.138069 9.111326 7.850439 32 H 8.859750 9.422973 9.178473 8.326505 7.691857 33 H 8.965824 10.018724 10.224587 9.407380 8.281638 34 H 5.161852 6.039016 5.864705 4.735537 3.559328 35 H 6.795793 8.059337 8.379486 7.516667 6.144859 36 H 2.916151 4.237659 5.263257 5.278200 4.283538 37 H 1.081002 2.127648 3.379902 3.861485 3.391662 38 H 2.141451 1.080256 2.149756 3.396617 3.861688 39 H 3.860971 3.396955 2.148863 1.080315 2.142152 40 H 3.384470 3.861224 3.385783 2.138434 1.079798 41 H 8.297450 9.103380 8.738238 7.465189 6.468028 42 H 11.891424 12.903191 12.758014 11.564116 10.430529 43 H 10.972630 12.136849 12.263518 11.238044 9.974274 44 H 6.687984 7.863544 8.214872 7.471965 6.225766 45 H 5.276127 6.330536 6.569933 5.821132 4.657012 46 H 6.378093 7.351715 7.219054 6.058806 4.838046 47 H 6.761589 7.902704 8.040232 7.066815 5.765407 48 H 7.788487 8.875646 8.857917 7.737289 6.466779 26 27 28 29 30 26 C 0.000000 27 C 1.390842 0.000000 28 C 2.398655 1.382612 0.000000 29 C 2.816027 2.424465 1.382412 0.000000 30 C 2.437074 2.783414 2.377692 1.387731 0.000000 31 C 1.389658 2.373258 2.711950 2.385199 1.380110 32 H 5.183493 5.182824 5.782354 6.348291 6.342700 33 H 3.340237 4.224858 4.646635 4.370497 3.508221 34 H 3.183017 3.590407 4.972396 5.854282 5.615973 35 H 2.705437 3.936473 4.874056 4.942964 4.030481 36 H 7.235958 8.264000 9.534043 9.935009 9.104285 37 H 8.304150 9.142866 10.501382 11.113234 10.441425 38 H 10.027461 10.649609 12.032210 12.824555 12.320931 39 H 8.147586 8.229608 9.529087 10.638423 10.582160 40 H 5.892502 6.152810 7.500161 8.492542 8.312006 41 H 2.140567 1.078112 2.142557 3.396468 3.861432 42 H 3.895370 3.394929 2.139103 1.079619 2.158967 43 H 3.399962 3.862728 3.372343 2.159775 1.079916 44 H 2.887011 4.182730 5.160534 5.220508 4.249729 45 H 3.444928 4.433607 5.670266 6.125476 5.453000 46 H 3.359194 3.616844 4.722809 5.487930 5.324366 47 H 3.998258 4.617606 5.529449 5.916085 5.449251 48 H 2.664537 3.043432 3.801000 4.218036 3.951755 31 32 33 34 35 31 C 0.000000 32 H 5.784925 0.000000 33 H 2.897887 4.150035 0.000000 34 H 4.418031 5.319483 5.200118 0.000000 35 H 2.795797 7.020207 4.412446 3.510863 0.000000 36 H 7.755261 9.303776 8.052671 5.284449 5.196721 37 H 9.066032 9.275554 9.017822 5.699264 6.814709 38 H 10.967946 10.217441 10.811811 7.063270 8.930246 39 H 9.418737 8.366750 9.793705 5.001712 8.048084 40 H 7.106889 7.203029 7.770234 2.753752 5.593366 41 H 3.357589 5.080156 4.917396 3.149791 4.415068 42 H 3.376613 7.039588 5.143383 6.903033 5.941013 43 H 2.128565 7.028479 3.755589 6.533559 4.520533 44 H 2.960269 5.149506 2.562770 3.526834 2.457739 45 H 4.132077 4.662042 3.720873 2.376763 3.251342 46 H 4.351170 7.430386 6.361101 2.581156 3.053565 47 H 4.501219 8.586116 6.690164 3.872754 2.513858 48 H 3.199967 7.619242 5.749624 3.675953 2.478453 36 37 38 39 40 36 H 0.000000 37 H 2.283557 0.000000 38 H 4.694997 2.453451 0.000000 39 H 6.291094 4.941750 4.287089 0.000000 40 H 4.752804 4.282704 4.941462 2.469768 0.000000 41 H 8.189366 8.841139 10.147736 7.409395 5.483268 42 H 10.990028 12.191737 13.895887 11.621835 9.514018 43 H 9.595148 11.060885 13.042048 11.528054 9.220034 44 H 5.530404 6.675695 8.659996 8.024441 5.823809 45 H 4.820562 5.442124 7.169045 6.361076 4.323316 46 H 5.807051 6.822095 8.376484 6.278607 3.953125 47 H 5.430831 6.960023 8.834573 7.472834 5.096741 48 H 6.718932 8.081148 9.867299 7.989596 5.618347 41 42 43 44 45 41 H 0.000000 42 H 4.275929 0.000000 43 H 4.940800 2.519933 0.000000 44 H 4.640669 6.229935 4.702391 0.000000 45 H 4.474392 7.182396 6.118840 1.768791 0.000000 46 H 3.382039 6.440508 6.187223 4.648653 4.319711 47 H 4.731612 6.820514 6.074857 4.775409 4.899776 48 H 3.324445 5.108108 4.707145 4.427838 4.770881 46 47 48 46 H 0.000000 47 H 1.770494 0.000000 48 H 1.767592 1.767883 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393427 0.0703518 0.0656439 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.7056934485 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.6658708957 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65150.chk" B after Tr= -0.000019 -0.000007 0.000011 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 1.86D-15 for 3133 2665. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 2729 376. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54787844 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 -0.000000310 0.000000541 -0.000000625 2 9 0.000000991 0.000001057 0.000000246 3 9 0.000001012 0.000000761 0.000000451 4 8 0.000000101 0.000000017 0.000000081 5 7 0.000000741 0.000000017 0.000000659 6 7 0.000000696 -0.000000517 0.000000903 7 7 0.000001156 -0.000000170 0.000001257 8 7 -0.000000474 -0.000000063 -0.000000299 9 7 -0.000002071 -0.000002311 -0.000000492 10 6 0.000000999 -0.000000591 0.000001255 11 6 0.000001156 0.000000131 0.000000976 12 6 0.000000427 0.000000091 0.000000378 13 6 0.000000362 0.000000349 0.000000092 14 6 0.000000101 0.000000619 -0.000000274 15 6 -0.000000045 0.000000830 -0.000000575 16 6 -0.000000241 0.000000379 -0.000000431 17 6 -0.000000569 -0.000000001 -0.000000655 18 6 -0.000000693 -0.000000248 -0.000000478 19 6 -0.000001942 -0.000001885 -0.000000585 20 6 -0.000001016 -0.000000655 -0.000000586 21 6 -0.000001220 -0.000000910 -0.000000639 22 6 -0.000001507 -0.000001333 -0.000000566 23 6 -0.000001573 -0.000001504 -0.000000563 24 6 -0.000001387 -0.000001255 -0.000000476 25 6 -0.000001116 -0.000000850 -0.000000394 26 6 0.000000676 0.000000642 0.000000213 27 6 0.000000685 0.000000567 0.000000293 28 6 0.000001004 0.000000825 0.000000422 29 6 0.000001300 0.000001188 0.000000458 30 6 0.000001288 0.000001256 0.000000417 31 6 0.000000982 0.000000976 0.000000307 32 1 0.000001012 -0.000000815 0.000001403 33 1 0.000001339 0.000000392 0.000000946 34 1 -0.000000137 -0.000000140 -0.000000041 35 1 0.000000306 0.000000906 -0.000000269 36 1 -0.000000869 -0.000000029 -0.000000748 37 1 -0.000001199 -0.000000781 -0.000000597 38 1 -0.000001691 -0.000001514 -0.000000620 39 1 -0.000001427 -0.000001398 -0.000000414 40 1 -0.000000906 -0.000000669 -0.000000406 41 1 0.000000457 0.000000303 0.000000233 42 1 0.000001540 0.000001386 0.000000556 43 1 0.000001523 0.000001516 0.000000458 44 1 0.000000622 0.000000366 0.000000332 45 1 0.000000232 -0.000000137 0.000000286 46 1 -0.000000254 0.000000578 -0.000000575 47 1 -0.000000228 0.000001026 -0.000000830 48 1 0.000000169 0.000001059 -0.000000483 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002311 RMS 0.000000859 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 0.000000018 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 92 DE= -3.91D-11 DEPred=-3.14D-11 R= 1.24D+00 Trust test= 1.24D+00 RLast= 7.23D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 0 1 1 -1 0 0 Eigenvalues --- 0.00165 0.00225 0.00289 0.00360 0.00695 Eigenvalues --- 0.00863 0.01135 0.01368 0.01699 0.01760 Eigenvalues --- 0.01834 0.01870 0.01940 0.02112 0.02126 Eigenvalues --- 0.02183 0.02193 0.02221 0.02230 0.02237 Eigenvalues --- 0.02246 0.02257 0.02267 0.02281 0.02292 Eigenvalues --- 0.02308 0.02313 0.02318 0.02335 0.02398 Eigenvalues --- 0.02501 0.02590 0.02657 0.03775 0.04563 Eigenvalues --- 0.04849 0.05006 0.05390 0.05445 0.05596 Eigenvalues --- 0.05707 0.06005 0.06437 0.06729 0.07184 Eigenvalues --- 0.07608 0.08144 0.08306 0.09528 0.12790 Eigenvalues --- 0.15348 0.15552 0.15888 0.15923 0.15994 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16016 Eigenvalues --- 0.16032 0.16126 0.16216 0.16699 0.17148 Eigenvalues --- 0.19032 0.19616 0.20947 0.22061 0.22205 Eigenvalues --- 0.22729 0.23023 0.23066 0.23768 0.24085 Eigenvalues --- 0.24469 0.24642 0.24890 0.25006 0.25006 Eigenvalues --- 0.25566 0.25753 0.25997 0.26297 0.27377 Eigenvalues --- 0.29679 0.29793 0.30646 0.30956 0.32494 Eigenvalues --- 0.33750 0.34582 0.34787 0.34991 0.35048 Eigenvalues --- 0.35136 0.35309 0.35507 0.35883 0.35953 Eigenvalues --- 0.35991 0.36021 0.36037 0.36064 0.36186 Eigenvalues --- 0.36497 0.36549 0.36689 0.37338 0.38268 Eigenvalues --- 0.39228 0.41407 0.41644 0.42908 0.43101 Eigenvalues --- 0.43432 0.44191 0.46135 0.46440 0.47184 Eigenvalues --- 0.47261 0.47532 0.47981 0.48320 0.48593 Eigenvalues --- 0.48838 0.50076 0.50942 0.52410 0.52840 Eigenvalues --- 0.53060 0.53762 0.54831 0.56115 0.60803 Eigenvalues --- 0.64589 0.68581 1.29203 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 92 91 90 89 88 87 86 85 84 83 RFO step: Lambda=-2.36759617D-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= 1.64801433D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000640 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27545 -0.00000 0.00000 -0.00000 -0.00000 3.27545 R2 3.23734 0.00000 0.00000 0.00000 0.00000 3.23734 R3 2.56532 -0.00000 0.00000 0.00000 0.00000 2.56532 R4 2.53478 0.00000 0.00000 -0.00000 -0.00000 2.53478 R5 2.65006 -0.00000 0.00000 -0.00000 -0.00000 2.65006 R6 1.83392 -0.00000 0.00000 -0.00000 -0.00000 1.83392 R7 2.54775 0.00000 0.00000 0.00000 0.00000 2.54775 R8 2.54093 -0.00000 0.00000 -0.00000 -0.00000 2.54093 R9 2.72097 0.00000 0.00000 0.00000 0.00000 2.72097 R10 2.49165 -0.00000 0.00000 -0.00000 -0.00000 2.49165 R11 2.56303 0.00000 0.00000 0.00000 0.00000 2.56303 R12 2.48691 -0.00000 0.00000 -0.00000 -0.00000 2.48691 R13 2.45779 0.00000 0.00000 0.00000 0.00000 2.45779 R14 2.60049 -0.00000 0.00000 -0.00000 -0.00000 2.60049 R15 2.18994 0.00000 0.00000 0.00000 0.00000 2.18994 R16 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R17 2.03596 -0.00000 0.00000 -0.00000 -0.00000 2.03596 R18 2.92436 -0.00000 0.00000 0.00000 0.00000 2.92436 R19 2.05397 -0.00000 0.00000 -0.00000 -0.00000 2.05397 R20 2.05527 -0.00000 0.00000 0.00000 0.00000 2.05527 R21 2.95011 0.00000 0.00000 0.00000 0.00000 2.95011 R22 2.86655 -0.00000 0.00000 -0.00000 -0.00000 2.86655 R23 2.88940 0.00000 0.00000 -0.00000 -0.00000 2.88940 R24 2.83308 -0.00000 0.00000 -0.00000 -0.00000 2.83308 R25 2.06002 0.00000 0.00000 -0.00000 -0.00000 2.06002 R26 2.05621 -0.00000 0.00000 -0.00000 -0.00000 2.05621 R27 2.05719 0.00000 0.00000 0.00000 0.00000 2.05719 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58350 -0.00000 0.00000 -0.00000 -0.00000 2.58350 R30 2.03345 0.00000 0.00000 0.00000 0.00000 2.03345 R31 2.77062 -0.00000 0.00000 -0.00000 -0.00000 2.77062 R32 2.69818 -0.00000 0.00000 -0.00000 -0.00000 2.69818 R33 2.64210 -0.00000 0.00000 -0.00000 -0.00000 2.64210 R34 2.64100 -0.00000 0.00000 -0.00000 -0.00000 2.64100 R35 2.61008 -0.00000 0.00000 0.00000 0.00000 2.61008 R36 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 R37 2.64216 -0.00000 0.00000 -0.00000 -0.00000 2.64216 R38 2.04139 -0.00000 0.00000 -0.00000 -0.00000 2.04139 R39 2.63992 -0.00000 0.00000 -0.00000 -0.00000 2.63992 R40 2.61246 -0.00000 0.00000 -0.00000 -0.00000 2.61246 R41 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R42 2.04052 -0.00000 0.00000 -0.00000 -0.00000 2.04052 R43 2.62831 -0.00000 0.00000 -0.00000 -0.00000 2.62831 R44 2.62607 -0.00000 0.00000 -0.00000 -0.00000 2.62607 R45 2.61276 -0.00000 0.00000 -0.00000 -0.00000 2.61276 R46 2.03734 -0.00000 0.00000 -0.00000 -0.00000 2.03734 R47 2.61238 0.00000 0.00000 0.00000 0.00000 2.61238 R48 2.62243 0.00000 0.00000 0.00000 0.00000 2.62243 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60803 -0.00000 0.00000 -0.00000 -0.00000 2.60803 R51 2.04075 -0.00000 0.00000 -0.00000 -0.00000 2.04075 A1 1.56128 -0.00000 0.00000 -0.00000 -0.00000 1.56128 A2 1.86094 -0.00000 0.00000 0.00000 0.00000 1.86094 A3 1.91584 0.00000 0.00000 0.00000 0.00000 1.91584 A4 2.12337 -0.00000 0.00000 0.00000 0.00000 2.12337 A5 2.24138 -0.00000 0.00000 -0.00000 -0.00000 2.24138 A6 1.78269 -0.00000 0.00000 -0.00000 -0.00000 1.78269 A7 1.78443 0.00000 0.00000 0.00000 0.00000 1.78443 A8 1.95915 0.00000 0.00000 -0.00000 -0.00000 1.95915 A9 2.01394 -0.00000 0.00000 -0.00000 -0.00000 2.01394 A10 2.12032 0.00000 0.00000 0.00000 0.00000 2.12032 A11 2.14890 0.00000 0.00000 -0.00000 -0.00000 2.14890 A12 1.92785 0.00000 0.00000 -0.00000 -0.00000 1.92785 A13 2.13772 -0.00000 0.00000 -0.00000 -0.00000 2.13772 A14 2.21756 0.00000 0.00000 0.00000 0.00000 2.21756 A15 1.97336 0.00000 0.00000 0.00000 0.00000 1.97336 A16 1.88252 -0.00000 0.00000 -0.00000 -0.00000 1.88252 A17 1.88178 -0.00000 0.00000 0.00000 0.00000 1.88178 A18 1.92858 0.00000 0.00000 -0.00000 -0.00000 1.92858 A19 1.89594 -0.00000 0.00000 -0.00000 -0.00000 1.89594 A20 1.90001 0.00000 0.00000 -0.00000 -0.00000 1.90001 A21 1.91750 0.00000 0.00000 0.00000 0.00000 1.91750 A22 1.92777 0.00000 0.00000 -0.00000 -0.00000 1.92777 A23 1.86460 -0.00000 0.00000 0.00000 0.00000 1.86460 A24 1.90196 -0.00000 0.00000 -0.00000 -0.00000 1.90196 A25 1.93874 0.00000 0.00000 -0.00000 -0.00000 1.93874 A26 1.91326 -0.00000 0.00000 -0.00000 -0.00000 1.91326 A27 1.93988 0.00000 0.00000 -0.00000 -0.00000 1.93988 A28 1.91813 0.00000 0.00000 -0.00000 -0.00000 1.91813 A29 1.87935 -0.00000 0.00000 -0.00000 -0.00000 1.87935 A30 1.91655 0.00000 0.00000 0.00000 0.00000 1.91655 A31 1.91307 0.00000 0.00000 0.00000 0.00000 1.91307 A32 1.89601 -0.00000 0.00000 -0.00000 -0.00000 1.89601 A33 1.91589 -0.00000 0.00000 0.00000 0.00000 1.91589 A34 1.92905 0.00000 0.00000 -0.00000 -0.00000 1.92905 A35 1.92775 -0.00000 0.00000 -0.00000 -0.00000 1.92775 A36 1.89987 0.00000 0.00000 0.00000 0.00000 1.89987 A37 1.89542 0.00000 0.00000 -0.00000 -0.00000 1.89542 A38 1.89522 0.00000 0.00000 0.00000 0.00000 1.89522 A39 1.98525 -0.00000 0.00000 0.00000 0.00000 1.98525 A40 2.14614 -0.00000 0.00000 0.00000 0.00000 2.14614 A41 2.15178 0.00000 0.00000 -0.00000 -0.00000 2.15178 A42 1.92914 0.00000 0.00000 -0.00000 -0.00000 1.92914 A43 2.10859 -0.00000 0.00000 0.00000 0.00000 2.10859 A44 2.24521 -0.00000 0.00000 -0.00000 -0.00000 2.24521 A45 1.98991 -0.00000 0.00000 0.00000 0.00000 1.98991 A46 2.08527 0.00000 0.00000 0.00000 0.00000 2.08527 A47 2.20796 -0.00000 0.00000 -0.00000 -0.00000 2.20796 A48 2.11620 -0.00000 0.00000 -0.00000 -0.00000 2.11620 A49 2.09149 0.00000 0.00000 0.00000 0.00000 2.09149 A50 2.07549 -0.00000 0.00000 0.00000 0.00000 2.07549 A51 2.10840 0.00000 0.00000 -0.00000 -0.00000 2.10840 A52 2.09659 0.00000 0.00000 -0.00000 -0.00000 2.09659 A53 2.07806 -0.00000 0.00000 0.00000 0.00000 2.07806 A54 2.09106 -0.00000 0.00000 -0.00000 -0.00000 2.09106 A55 2.10181 0.00000 0.00000 0.00000 0.00000 2.10181 A56 2.09028 0.00000 0.00000 0.00000 0.00000 2.09028 A57 2.09400 -0.00000 0.00000 -0.00000 -0.00000 2.09400 A58 2.09695 0.00000 0.00000 -0.00000 -0.00000 2.09695 A59 2.09223 0.00000 0.00000 0.00000 0.00000 2.09223 A60 2.09169 -0.00000 0.00000 -0.00000 -0.00000 2.09169 A61 2.09049 -0.00000 0.00000 -0.00000 -0.00000 2.09049 A62 2.10100 0.00000 0.00000 0.00000 0.00000 2.10100 A63 2.10747 0.00000 0.00000 -0.00000 -0.00000 2.10747 A64 2.08015 0.00000 0.00000 -0.00000 -0.00000 2.08015 A65 2.09555 -0.00000 0.00000 0.00000 0.00000 2.09555 A66 2.10181 -0.00000 0.00000 0.00000 0.00000 2.10181 A67 2.13590 -0.00000 0.00000 -0.00000 -0.00000 2.13590 A68 2.04547 0.00000 0.00000 0.00000 0.00000 2.04547 A69 2.08975 0.00000 0.00000 -0.00000 -0.00000 2.08975 A70 2.08893 0.00000 0.00000 -0.00000 -0.00000 2.08893 A71 2.10449 -0.00000 0.00000 0.00000 0.00000 2.10449 A72 2.07042 0.00000 0.00000 0.00000 0.00000 2.07042 A73 2.07429 -0.00000 0.00000 -0.00000 -0.00000 2.07429 A74 2.13847 -0.00000 0.00000 -0.00000 -0.00000 2.13847 A75 2.06400 -0.00000 0.00000 0.00000 0.00000 2.06400 A76 2.09697 0.00000 0.00000 -0.00000 -0.00000 2.09697 A77 2.12219 0.00000 0.00000 0.00000 0.00000 2.12219 A78 2.07743 -0.00000 0.00000 -0.00000 -0.00000 2.07743 A79 2.12314 -0.00000 0.00000 -0.00000 -0.00000 2.12314 A80 2.08261 0.00000 0.00000 0.00000 0.00000 2.08261 A81 2.07537 -0.00000 0.00000 -0.00000 -0.00000 2.07537 A82 2.05636 0.00000 0.00000 0.00000 0.00000 2.05636 A83 2.15123 -0.00000 0.00000 0.00000 0.00000 2.15123 A84 3.14006 0.00000 0.00000 0.00000 0.00000 3.14006 A85 3.14322 0.00000 0.00000 0.00000 0.00000 3.14322 D1 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00011 D2 3.13486 0.00000 0.00000 0.00000 0.00000 3.13486 D3 0.00582 -0.00000 0.00000 -0.00000 -0.00000 0.00582 D4 -3.11403 -0.00000 0.00000 0.00000 0.00000 -3.11403 D5 1.19293 -0.00000 0.00000 0.00000 0.00000 1.19293 D6 -0.90578 0.00000 0.00000 0.00000 0.00000 -0.90578 D7 -2.98556 0.00000 0.00000 0.00000 0.00000 -2.98556 D8 0.00637 0.00000 0.00000 -0.00000 -0.00000 0.00637 D9 3.07665 0.00000 0.00000 0.00000 0.00000 3.07665 D10 -0.00848 -0.00000 0.00000 0.00000 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-0.00000 -0.00000 -0.00302 D121 3.11986 -0.00000 0.00000 0.00000 0.00000 3.11986 D122 0.00151 0.00000 0.00000 0.00000 0.00000 0.00151 D123 -0.01739 -0.00000 0.00000 0.00000 0.00000 -0.01739 D124 -3.13574 0.00000 0.00000 0.00000 0.00000 -3.13574 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000039 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-5.420821D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901139 8.086298 6.690736 2 9 0 -1.728375 11.014370 3.034124 3 9 0 2.309250 9.219961 -0.088449 4 8 0 1.183031 8.321566 4.465794 5 7 0 1.082088 11.276542 4.991514 6 7 0 2.353287 11.065684 5.388072 7 7 0 2.189082 12.999857 4.228914 8 7 0 -0.473188 7.322528 6.508624 9 7 0 3.562744 4.012967 12.045123 10 6 0 2.973025 12.125813 4.907901 11 6 0 1.006441 12.426905 4.299485 12 6 0 0.044180 10.308587 5.234527 13 6 0 0.064052 9.132851 4.228537 14 6 0 -1.251561 8.307409 4.386439 15 6 0 -1.243517 7.077570 3.477985 16 6 0 -1.419503 7.883117 5.814506 17 6 0 -2.169779 7.365914 8.062216 18 6 0 -0.873563 7.026033 7.791393 19 6 0 2.812851 4.525952 11.325763 20 6 0 0.072008 6.389150 8.713279 21 6 0 -0.186701 6.321802 10.085620 22 6 0 0.705748 5.710531 10.944444 23 6 0 1.886734 5.156810 10.440904 24 6 0 2.159027 5.224943 9.072406 25 6 0 1.257253 5.835876 8.221085 26 6 0 0.181204 9.636756 2.802573 27 6 0 1.215639 9.197581 1.983114 28 6 0 1.303593 9.659269 0.682836 29 6 0 0.394447 10.553041 0.148339 30 6 0 -0.638783 11.002661 0.958323 31 6 0 -0.723226 10.538851 2.255418 32 1 0 4.028598 12.277149 5.059664 33 1 0 0.081353 12.794393 3.887270 34 1 0 1.035055 7.887701 5.321172 35 1 0 -2.084291 8.956759 4.115785 36 1 0 -2.728233 7.215799 8.969680 37 1 0 -1.085667 6.764945 10.490651 38 1 0 0.501096 5.664508 12.004139 39 1 0 3.072547 4.797563 8.685227 40 1 0 1.460676 5.884095 7.161719 41 1 0 1.945501 8.504580 2.369607 42 1 0 0.500689 10.889592 -0.871966 43 1 0 -1.373831 11.707981 0.599931 44 1 0 -0.910532 10.826665 5.195703 45 1 0 0.187950 9.910933 6.236566 46 1 0 -0.383961 6.452755 3.711923 47 1 0 -2.151495 6.493581 3.618070 48 1 0 -1.181163 7.376817 2.433266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829056 0.000000 3 F 8.625003 5.410432 0.000000 4 O 4.656840 4.216297 4.776673 0.000000 5 N 5.378764 3.434940 5.616180 3.003074 0.000000 6 N 6.179212 4.712077 5.779352 3.122544 1.348209 7 N 7.490925 4.551500 5.739484 4.791102 2.185591 8 N 2.551755 5.222772 7.406996 2.813236 4.511622 9 N 9.329698 12.578302 13.263016 9.037328 10.424326 10 C 7.348603 5.181651 5.817911 4.227509 2.074583 11 C 6.310952 3.328004 5.588897 4.112499 1.344604 12 C 3.966612 2.912362 5.886401 2.415820 1.439876 13 C 3.993751 2.859988 4.866710 1.402351 2.492778 14 C 2.842495 3.063289 5.791092 2.435926 3.824628 15 C 3.753267 3.991302 5.470963 2.900246 5.032949 16 C 1.733293 4.198890 7.108842 2.963857 4.295417 17 C 1.713126 6.227983 9.483276 5.008878 5.941116 18 C 2.539030 6.266510 8.776989 4.119175 5.452589 19 C 8.173691 11.466193 12.351986 8.007632 9.417469 20 C 3.976254 7.542336 9.512579 4.796846 6.225624 21 C 4.691147 8.609329 10.869258 6.120267 7.218669 22 C 6.062008 9.829997 11.688116 7.001301 8.158400 23 C 6.750510 10.111400 11.294025 6.798002 8.233737 24 C 6.282117 9.224436 9.995199 5.635825 7.378030 25 C 4.969768 7.914249 9.033664 4.504040 6.329428 26 C 5.198324 2.365994 3.613904 2.345141 2.879575 27 C 6.351733 3.615600 2.342618 2.632900 3.659287 28 C 7.499924 4.069113 1.341349 4.014318 4.607531 29 C 7.729726 3.612056 2.345132 4.923592 4.944962 30 C 6.817916 2.344418 3.600646 4.775942 4.393522 31 C 5.516372 1.357507 4.053282 3.665506 3.359995 32 H 8.261045 6.232187 6.229415 4.908825 3.112520 33 H 6.238656 2.677958 5.791928 4.642690 2.127133 34 H 4.172381 4.758486 5.715111 0.970468 3.405162 35 H 2.838188 2.351686 6.086711 3.346844 4.021721 36 H 2.445660 7.117562 10.556638 6.066771 6.843536 37 H 4.413759 8.606421 11.378485 6.623365 7.436005 38 H 6.758145 10.679547 12.733473 8.021947 9.000521 39 H 7.104836 9.676389 9.854827 5.813131 7.718978 40 H 4.908865 7.316202 8.025772 3.645047 5.825084 41 H 6.506691 4.498666 2.585754 2.238046 3.911988 42 H 8.753590 4.499093 2.583111 5.962552 5.904926 43 H 7.248942 2.555797 4.497688 5.740231 5.050117 44 H 3.702330 2.318733 6.393023 3.345339 2.052952 45 H 3.616357 3.891723 6.706949 2.579130 2.052930 46 H 4.228235 4.803664 5.417900 2.552693 5.201497 47 H 3.541184 4.577942 6.408562 3.896052 5.934569 48 H 4.646260 3.727233 4.683931 3.257780 5.184090 6 7 8 9 10 6 N 0.000000 7 N 2.260892 0.000000 8 N 4.822428 6.672092 0.000000 9 N 9.773430 11.989339 7.608860 0.000000 10 C 1.318526 1.356297 6.124560 10.821551 0.000000 11 C 2.202711 1.316014 5.755368 11.718530 2.080451 12 C 2.434902 3.585358 3.287483 9.919645 3.462243 13 C 3.212625 4.412424 2.960522 9.977628 4.228649 14 C 4.648255 5.820816 2.465670 10.013751 5.718326 15 C 5.700042 6.886226 3.136589 10.290179 6.731169 16 C 4.954244 6.458871 1.300605 8.866873 6.173873 17 C 6.426311 8.089201 2.300859 7.743876 7.684710 18 C 5.701517 7.599844 1.376120 6.844969 7.008461 19 C 8.845082 11.070745 6.467125 1.158867 9.948492 20 C 6.175047 8.263956 2.455389 5.378909 7.470348 21 C 7.143033 9.194659 3.725376 4.819617 8.395188 22 C 7.890838 10.021621 4.864661 3.500806 9.095946 23 C 7.788683 10.009676 5.071724 2.586678 8.964438 24 C 6.908423 9.160218 4.231004 3.503762 8.101092 25 C 6.047987 8.253990 2.852557 4.823023 7.313300 26 C 3.666685 4.168509 4.417997 11.335190 4.292094 27 C 4.046948 4.522002 5.181525 11.559980 4.496367 28 C 5.021862 4.951594 6.523582 12.887438 5.169334 29 C 5.617353 5.085146 7.186253 13.940737 5.637030 30 C 5.345945 4.762602 6.661579 13.763204 5.468619 31 C 4.422217 4.293341 5.338260 12.521782 4.818338 32 H 2.093362 2.143891 6.849367 10.830991 1.077111 33 H 3.225294 2.145101 6.092645 12.481349 3.138543 34 H 3.441190 5.353405 2.001064 8.161758 4.678473 35 H 5.075271 5.883974 3.315425 10.918080 6.020530 36 H 7.312413 8.950429 3.339673 7.700187 8.550475 37 H 7.507268 9.423771 4.067255 5.621164 8.739507 38 H 8.739317 10.821772 5.822279 3.478930 9.910372 39 H 7.118842 9.376399 4.866753 3.484937 8.245080 40 H 5.549004 7.730846 2.497089 5.636261 6.806316 41 H 3.979532 4.870715 4.937486 10.789146 4.540051 42 H 6.530789 5.772596 8.255029 14.950430 6.406836 43 H 6.101660 5.247172 7.413233 14.648394 6.134195 44 H 3.278208 3.907051 3.767494 10.646653 4.105195 45 H 2.596550 4.192450 2.685323 8.939495 3.798378 46 H 5.619708 7.053536 2.930189 9.537886 6.699500 47 H 6.658084 7.845085 3.443714 10.479560 7.723107 48 H 5.901775 6.797167 4.136752 11.234230 6.777467 11 12 13 14 15 11 C 0.000000 12 C 2.507492 0.000000 13 C 3.426941 1.547503 0.000000 14 C 4.698550 2.530397 1.561129 0.000000 15 C 5.861105 3.896547 2.548969 1.529006 0.000000 16 C 5.369032 2.891652 2.505608 1.499202 2.477743 17 C 7.061171 4.642926 4.775894 3.903956 4.685753 18 C 6.700542 4.260867 4.244025 3.657666 4.329552 19 C 10.726451 8.843504 8.896630 8.886680 9.195243 20 C 7.537189 5.240656 5.257458 4.914580 5.441767 21 C 8.495600 6.283380 6.501561 6.128395 6.734159 22 C 9.452808 7.360907 7.564883 7.319991 7.836865 23 C 9.557522 7.552627 7.597669 7.512105 7.872105 24 C 8.716506 6.711582 6.566866 6.564450 6.804931 25 C 7.673559 5.513277 5.313587 5.206451 5.503876 26 C 3.272108 2.526763 1.516911 2.515673 3.005902 27 C 3.979682 3.630198 2.524335 3.557450 3.574428 28 C 4.563799 4.767140 3.792832 4.698193 4.578842 29 C 4.595423 5.104091 4.332911 5.070867 5.084129 30 C 3.987305 4.385669 3.832032 4.403618 4.703268 31 C 3.276386 3.084967 2.547517 3.130451 3.707538 32 H 3.119893 4.447628 5.127865 6.640191 7.571824 33 H 1.077384 2.827669 3.677452 4.707319 5.882589 34 H 4.652852 2.617256 1.920181 2.505692 3.040648 35 H 4.650621 2.758515 2.158494 1.090113 2.155236 36 H 7.931843 5.585963 5.826696 4.937436 5.690537 37 H 8.646690 6.439006 6.792857 6.298263 7.021406 38 H 10.263872 8.222158 8.525279 8.251429 8.816786 39 H 9.039380 7.172847 6.907087 7.035376 7.137381 40 H 7.155912 5.029579 4.594402 4.575026 4.723022 41 H 4.471118 3.882941 2.718491 3.785194 3.665337 42 H 5.418766 6.151034 5.412202 6.114644 6.041179 43 H 4.457494 5.044655 4.676066 5.090824 5.453521 44 H 2.653066 1.086915 2.180419 2.667931 4.137287 45 H 3.279073 1.087603 2.157068 2.840150 4.205570 46 H 6.161892 4.167622 2.765957 2.155793 1.088097 47 H 6.755828 4.689156 3.499580 2.165697 1.088619 48 H 5.811349 4.236013 2.803072 2.164681 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.425409 0.000000 18 C 2.222774 1.367128 0.000000 19 C 7.717339 6.598691 5.686108 0.000000 20 C 3.586004 2.530526 1.466151 4.220047 0.000000 21 C 4.711679 3.019426 2.496237 3.709493 1.398137 22 C 5.962641 4.395019 3.763841 2.447143 2.416661 23 C 6.306148 5.195536 4.258302 1.427813 2.792236 24 C 5.521384 4.933843 3.752536 2.448201 2.416609 25 C 4.140995 3.756434 2.478202 3.711443 1.397559 26 C 3.835265 6.192551 5.728590 10.280596 6.745021 27 C 4.832324 7.195244 6.543431 10.566943 7.381754 28 C 6.074867 8.472251 7.887048 11.912208 8.757767 29 C 6.521071 8.908562 8.512574 12.927076 9.528911 30 C 5.824396 8.126203 7.909459 12.702178 9.051466 31 C 4.494979 6.773400 6.558164 11.442463 7.717278 32 H 7.039823 8.459044 7.685555 10.041070 7.979476 33 H 5.485202 7.208755 7.030507 11.452483 8.019824 34 H 2.503648 4.249299 3.238408 7.107533 3.831384 35 H 2.116673 4.255868 4.324773 9.777414 5.690272 36 H 3.480404 1.076056 2.205487 6.594696 2.930946 37 H 4.819552 2.726492 2.720137 4.572630 2.154179 38 H 6.849998 5.056393 4.635802 2.664717 3.396907 39 H 6.159561 5.870822 4.619177 2.667142 3.396641 40 H 3.755863 4.023293 2.673796 4.583906 2.142620 41 H 4.855595 7.116030 6.287208 9.838420 6.944580 42 H 7.578585 9.968316 9.584856 13.950864 10.597862 43 H 6.467107 8.670224 8.595816 13.570311 9.808509 44 H 3.050647 4.666840 4.602584 9.546737 5.747196 45 H 2.621847 3.920333 3.444844 7.860538 4.307030 46 H 2.745749 4.790413 4.148546 8.479548 5.022501 47 H 2.700176 4.528988 4.396958 9.376823 5.560218 48 H 3.427234 5.715117 5.378401 10.156578 6.479543 21 22 23 24 25 21 C 0.000000 22 C 1.381194 0.000000 23 C 2.404696 1.398172 0.000000 24 C 2.780673 2.419161 1.396987 0.000000 25 C 2.407824 2.781466 2.405197 1.382456 0.000000 26 C 8.010434 9.054306 9.017918 7.917493 6.705583 27 C 8.711329 9.629379 9.397468 8.181069 7.086259 28 C 10.088211 11.011383 10.762531 9.527849 8.452555 29 C 10.816223 11.836499 11.716788 10.542360 9.389638 30 C 10.267539 11.381433 11.422414 10.346406 9.112537 31 C 8.909738 10.042600 10.138069 9.111330 7.850443 32 H 8.859748 9.422974 9.178483 8.326524 7.691875 33 H 8.965814 10.018716 10.224588 9.407387 8.281645 34 H 5.161849 6.039015 5.864706 4.735541 3.559333 35 H 6.795791 8.059336 8.379486 7.516668 6.144861 36 H 2.916152 4.237659 5.263255 5.278198 4.283536 37 H 1.081002 2.127648 3.379902 3.861485 3.391662 38 H 2.141451 1.080256 2.149756 3.396617 3.861688 39 H 3.860971 3.396955 2.148863 1.080315 2.142152 40 H 3.384470 3.861224 3.385783 2.138434 1.079798 41 H 8.297449 9.103380 8.738241 7.465194 6.468034 42 H 11.891422 12.903189 12.758015 11.564120 10.430533 43 H 10.972626 12.136846 12.263519 11.238048 9.974278 44 H 6.687975 7.863537 8.214870 7.471968 6.225769 45 H 5.276120 6.330530 6.569933 5.821137 4.657018 46 H 6.378093 7.351716 7.219052 6.058803 4.838043 47 H 6.761592 7.902706 8.040230 7.066811 5.765403 48 H 7.788487 8.875646 8.857916 7.737287 6.466778 26 27 28 29 30 26 C 0.000000 27 C 1.390842 0.000000 28 C 2.398655 1.382612 0.000000 29 C 2.816027 2.424465 1.382412 0.000000 30 C 2.437074 2.783414 2.377692 1.387731 0.000000 31 C 1.389658 2.373258 2.711950 2.385199 1.380110 32 H 5.183490 5.182820 5.782349 6.348284 6.342693 33 H 3.340241 4.224863 4.646641 4.370503 3.508224 34 H 3.183017 3.590408 4.972397 5.854282 5.615973 35 H 2.705437 3.936473 4.874055 4.942963 4.030480 36 H 7.235957 8.264000 9.534042 9.935008 9.104283 37 H 8.304144 9.142861 10.501377 11.113228 10.441418 38 H 10.027457 10.649606 12.032207 12.824551 12.320927 39 H 8.147593 8.229616 9.529095 10.638431 10.582167 40 H 5.892510 6.152819 7.500169 8.492550 8.312013 41 H 2.140567 1.078112 2.142557 3.396468 3.861432 42 H 3.895370 3.394929 2.139103 1.079619 2.158967 43 H 3.399962 3.862728 3.372343 2.159775 1.079916 44 H 2.887012 4.182731 5.160535 5.220509 4.249730 45 H 3.444927 4.433606 5.670265 6.125475 5.452999 46 H 3.359195 3.616846 4.722811 5.487932 5.324367 47 H 3.998258 4.617606 5.529449 5.916085 5.449252 48 H 2.664537 3.043432 3.801001 4.218037 3.951756 31 32 33 34 35 31 C 0.000000 32 H 5.784920 0.000000 33 H 2.897889 4.150035 0.000000 34 H 4.418031 5.319487 5.200120 0.000000 35 H 2.795796 7.020206 4.412444 3.510863 0.000000 36 H 7.755260 9.303776 8.052663 5.284449 5.196721 37 H 9.066024 9.275544 9.017806 5.699259 6.814706 38 H 10.967942 10.217437 10.811799 7.063267 8.930244 39 H 9.418744 8.366777 9.793719 5.001719 8.048086 40 H 7.106896 7.203055 7.770249 2.753762 5.593368 41 H 3.357589 5.080155 4.917402 3.149792 4.415068 42 H 3.376613 7.039580 5.143388 6.903033 5.941012 43 H 2.128565 7.028471 3.755590 6.533559 4.520532 44 H 2.960269 5.149506 2.562769 3.526834 2.457739 45 H 4.132077 4.662043 3.720872 2.376762 3.251344 46 H 4.351171 7.430387 6.361103 2.581155 3.053565 47 H 4.501220 8.586116 6.690165 3.872754 2.513858 48 H 3.199968 7.619240 5.749627 3.675952 2.478453 36 37 38 39 40 36 H 0.000000 37 H 2.283560 0.000000 38 H 4.694998 2.453451 0.000000 39 H 6.291091 4.941749 4.287088 0.000000 40 H 4.752802 4.282704 4.941462 2.469768 0.000000 41 H 8.189366 8.841135 10.147734 7.409404 5.483277 42 H 10.990027 12.191731 13.895884 11.621842 9.514025 43 H 9.595146 11.060877 13.042043 11.528061 9.220041 44 H 5.530398 6.675681 8.659986 8.024448 5.823817 45 H 4.820559 5.442112 7.169037 6.361085 4.323328 46 H 5.807053 6.822097 8.376485 6.278604 3.953120 47 H 5.430834 6.960028 8.834576 7.472828 5.096734 48 H 6.718933 8.081148 9.867299 7.989594 5.618345 41 42 43 44 45 41 H 0.000000 42 H 4.275929 0.000000 43 H 4.940800 2.519933 0.000000 44 H 4.640670 6.229936 4.702392 0.000000 45 H 4.474392 7.182395 6.118840 1.768791 0.000000 46 H 3.382040 6.440510 6.187224 4.648652 4.319711 47 H 4.731612 6.820514 6.074858 4.775408 4.899777 48 H 3.324444 5.108109 4.707147 4.427838 4.770881 46 47 48 46 H 0.000000 47 H 1.770494 0.000000 48 H 1.767592 1.767883 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393428 0.0703517 0.0656440 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.7057299402 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.6659073862 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65150.chk" B after Tr= 0.000005 0.000002 -0.000002 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3563 3314. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2320 1265. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54787844 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 -0.000000315 0.000000524 -0.000000579 2 9 0.000000965 0.000001063 0.000000262 3 9 0.000001003 0.000000763 0.000000459 4 8 0.000000105 0.000000014 0.000000087 5 7 0.000000758 -0.000000118 0.000000753 6 7 0.000000614 -0.000000427 0.000000856 7 7 0.000001348 -0.000000136 0.000001265 8 7 -0.000000484 0.000000000 -0.000000440 9 7 -0.000002122 -0.000002268 -0.000000541 10 6 0.000000968 -0.000000581 0.000001240 11 6 0.000001147 0.000000057 0.000000998 12 6 0.000000485 0.000000114 0.000000371 13 6 0.000000321 0.000000362 0.000000095 14 6 0.000000107 0.000000624 -0.000000292 15 6 -0.000000050 0.000000841 -0.000000561 16 6 -0.000000129 0.000000314 -0.000000370 17 6 -0.000000732 0.000000030 -0.000000607 18 6 -0.000000711 -0.000000199 -0.000000601 19 6 -0.000001982 -0.000001860 -0.000000634 20 6 -0.000001020 -0.000000677 -0.000000512 21 6 -0.000001226 -0.000000953 -0.000000488 22 6 -0.000001420 -0.000001398 -0.000000622 23 6 -0.000001556 -0.000001525 -0.000000484 24 6 -0.000001354 -0.000001268 -0.000000316 25 6 -0.000001024 -0.000000860 -0.000000479 26 6 0.000000697 0.000000609 0.000000249 27 6 0.000000701 0.000000559 0.000000270 28 6 0.000000990 0.000000841 0.000000410 29 6 0.000001317 0.000001170 0.000000463 30 6 0.000001300 0.000001257 0.000000388 31 6 0.000000977 0.000000996 0.000000297 32 1 0.000000982 -0.000000813 0.000001397 33 1 0.000001263 0.000000432 0.000000901 34 1 -0.000000136 -0.000000143 -0.000000044 35 1 0.000000303 0.000000910 -0.000000272 36 1 -0.000000866 -0.000000032 -0.000000751 37 1 -0.000001215 -0.000000795 -0.000000617 38 1 -0.000001710 -0.000001523 -0.000000661 39 1 -0.000001425 -0.000001368 -0.000000429 40 1 -0.000000906 -0.000000638 -0.000000435 41 1 0.000000460 0.000000300 0.000000238 42 1 0.000001537 0.000001384 0.000000564 43 1 0.000001518 0.000001521 0.000000460 44 1 0.000000599 0.000000381 0.000000331 45 1 0.000000227 -0.000000141 0.000000278 46 1 -0.000000252 0.000000575 -0.000000575 47 1 -0.000000228 0.000001026 -0.000000831 48 1 0.000000170 0.000001059 -0.000000489 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002268 RMS 0.000000860 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 0.000000035 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 93 Trust test= 0.00D+00 RLast= 1.91D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 0 1 1 -1 0 0 Eigenvalues --- 0.00166 0.00179 0.00300 0.00366 0.00697 Eigenvalues --- 0.00865 0.01135 0.01365 0.01699 0.01765 Eigenvalues --- 0.01837 0.01870 0.01941 0.02112 0.02126 Eigenvalues --- 0.02183 0.02193 0.02221 0.02230 0.02237 Eigenvalues --- 0.02247 0.02257 0.02267 0.02281 0.02294 Eigenvalues --- 0.02308 0.02312 0.02319 0.02335 0.02398 Eigenvalues --- 0.02502 0.02590 0.02657 0.03781 0.04562 Eigenvalues --- 0.04907 0.05013 0.05393 0.05459 0.05596 Eigenvalues --- 0.05707 0.06001 0.06447 0.06738 0.07257 Eigenvalues --- 0.07656 0.08147 0.08346 0.09531 0.12792 Eigenvalues --- 0.15383 0.15577 0.15882 0.15924 0.15994 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16018 Eigenvalues --- 0.16032 0.16125 0.16218 0.16702 0.17166 Eigenvalues --- 0.19038 0.19615 0.20958 0.22060 0.22231 Eigenvalues --- 0.22694 0.23017 0.23117 0.23773 0.24102 Eigenvalues --- 0.24476 0.24642 0.24898 0.25006 0.25008 Eigenvalues --- 0.25574 0.25792 0.26028 0.26313 0.27383 Eigenvalues --- 0.29691 0.29827 0.30688 0.30976 0.32494 Eigenvalues --- 0.33750 0.34595 0.34786 0.34989 0.35049 Eigenvalues --- 0.35135 0.35306 0.35507 0.35884 0.35953 Eigenvalues --- 0.35992 0.36019 0.36038 0.36066 0.36187 Eigenvalues --- 0.36498 0.36554 0.36680 0.37349 0.38279 Eigenvalues --- 0.39241 0.41416 0.41589 0.42900 0.43076 Eigenvalues --- 0.43470 0.44217 0.46137 0.46481 0.47187 Eigenvalues --- 0.47264 0.47535 0.47988 0.48332 0.48595 Eigenvalues --- 0.48843 0.50116 0.50944 0.52406 0.52854 Eigenvalues --- 0.53087 0.53756 0.54843 0.56138 0.60841 Eigenvalues --- 0.64652 0.68641 1.29210 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 93 92 91 90 89 88 87 86 85 84 RFO step: Lambda=-2.84595543D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.65736516D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005830 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27545 0.00000 0.00000 0.00000 0.00000 3.27545 R2 3.23734 0.00000 0.00000 -0.00000 -0.00000 3.23734 R3 2.56532 0.00000 0.00000 -0.00000 -0.00000 2.56532 R4 2.53478 -0.00000 0.00000 -0.00000 -0.00000 2.53478 R5 2.65006 0.00000 0.00000 -0.00000 -0.00000 2.65006 R6 1.83392 -0.00000 0.00000 -0.00000 -0.00000 1.83392 R7 2.54775 -0.00000 0.00000 -0.00000 -0.00000 2.54774 R8 2.54093 0.00000 0.00000 0.00000 0.00000 2.54093 R9 2.72097 0.00000 0.00000 0.00000 0.00000 2.72097 R10 2.49165 -0.00000 0.00000 -0.00000 -0.00000 2.49165 R11 2.56303 0.00000 0.00000 0.00000 0.00000 2.56303 R12 2.48691 0.00000 0.00000 -0.00000 -0.00000 2.48691 R13 2.45779 -0.00000 0.00000 -0.00000 -0.00000 2.45779 R14 2.60049 0.00000 0.00000 0.00000 0.00000 2.60049 R15 2.18994 -0.00000 0.00000 0.00000 0.00000 2.18994 R16 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R17 2.03596 0.00000 0.00000 0.00000 0.00000 2.03596 R18 2.92436 -0.00000 0.00000 0.00000 0.00000 2.92436 R19 2.05397 0.00000 0.00000 -0.00000 -0.00000 2.05397 R20 2.05527 -0.00000 0.00000 -0.00000 -0.00000 2.05527 R21 2.95011 -0.00000 0.00000 -0.00000 -0.00000 2.95011 R22 2.86655 -0.00000 0.00000 0.00000 0.00000 2.86655 R23 2.88940 -0.00000 0.00000 0.00000 0.00000 2.88940 R24 2.83308 0.00000 0.00000 0.00000 0.00000 2.83308 R25 2.06002 0.00000 0.00000 0.00000 0.00000 2.06002 R26 2.05621 -0.00000 0.00000 0.00000 0.00000 2.05621 R27 2.05719 0.00000 0.00000 0.00000 0.00000 2.05719 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58350 0.00000 0.00000 0.00000 0.00000 2.58350 R30 2.03345 0.00000 0.00000 -0.00000 -0.00000 2.03345 R31 2.77062 0.00000 0.00000 0.00000 0.00000 2.77062 R32 2.69818 -0.00000 0.00000 -0.00000 -0.00000 2.69817 R33 2.64210 0.00000 0.00000 0.00000 0.00000 2.64210 R34 2.64100 0.00000 0.00000 0.00000 0.00000 2.64100 R35 2.61008 -0.00000 0.00000 -0.00000 -0.00000 2.61008 R36 2.04280 0.00000 0.00000 -0.00000 -0.00000 2.04280 R37 2.64216 -0.00000 0.00000 -0.00000 -0.00000 2.64216 R38 2.04139 -0.00000 0.00000 -0.00000 -0.00000 2.04139 R39 2.63992 -0.00000 0.00000 -0.00000 -0.00000 2.63992 R40 2.61246 -0.00000 0.00000 0.00000 0.00000 2.61246 R41 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R42 2.04052 0.00000 0.00000 -0.00000 -0.00000 2.04052 R43 2.62831 0.00000 0.00000 0.00000 0.00000 2.62831 R44 2.62607 0.00000 0.00000 -0.00000 -0.00000 2.62607 R45 2.61276 -0.00000 0.00000 -0.00000 -0.00000 2.61276 R46 2.03734 -0.00000 0.00000 0.00000 0.00000 2.03734 R47 2.61238 -0.00000 0.00000 0.00000 0.00000 2.61238 R48 2.62243 -0.00000 0.00000 -0.00000 -0.00000 2.62243 R49 2.04018 -0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60803 0.00000 0.00000 0.00000 0.00000 2.60803 R51 2.04075 0.00000 0.00000 -0.00000 -0.00000 2.04074 A1 1.56128 0.00000 0.00000 -0.00000 -0.00000 1.56128 A2 1.86094 0.00000 0.00000 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D120 -0.00302 -0.00000 0.00000 0.00000 0.00000 -0.00302 D121 3.11986 0.00000 0.00000 0.00000 0.00000 3.11986 D122 0.00151 0.00000 0.00000 0.00000 0.00000 0.00151 D123 -0.01739 0.00000 0.00000 0.00000 0.00000 -0.01739 D124 -3.13574 -0.00000 0.00000 -0.00000 -0.00000 -3.13574 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000366 0.000006 NO RMS Displacement 0.000058 0.000004 NO Predicted change in Energy=-2.520856D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901157 8.086273 6.690733 2 9 0 -1.728365 11.014390 3.034131 3 9 0 2.309222 9.219929 -0.088461 4 8 0 1.183019 8.321555 4.465788 5 7 0 1.082115 11.276528 4.991510 6 7 0 2.353310 11.065654 5.388070 7 7 0 2.189133 12.999826 4.228907 8 7 0 -0.473192 7.322545 6.508633 9 7 0 3.562769 4.013015 12.045129 10 6 0 2.973063 12.125774 4.907899 11 6 0 1.006484 12.426891 4.299478 12 6 0 0.044193 10.308589 5.234526 13 6 0 0.064047 9.132851 4.228537 14 6 0 -1.251573 8.307424 4.386447 15 6 0 -1.243550 7.077588 3.477986 16 6 0 -1.419511 7.883125 5.814513 17 6 0 -2.169796 7.365887 8.062211 18 6 0 -0.873573 7.026029 7.791396 19 6 0 2.812869 4.525989 11.325768 20 6 0 0.072004 6.389153 8.713282 21 6 0 -0.186751 6.321713 10.085610 22 6 0 0.705705 5.710452 10.944434 23 6 0 1.886744 5.156834 10.440908 24 6 0 2.159083 5.225058 9.072425 25 6 0 1.257301 5.835979 8.221103 26 6 0 0.181197 9.636754 2.802572 27 6 0 1.215623 9.197565 1.983108 28 6 0 1.303575 9.659250 0.682829 29 6 0 0.394435 10.553032 0.148335 30 6 0 -0.638785 11.002665 0.958324 31 6 0 -0.723226 10.538859 2.255420 32 1 0 4.028638 12.277096 5.059662 33 1 0 0.081402 12.794390 3.887260 34 1 0 1.035045 7.887698 5.321171 35 1 0 -2.084298 8.956784 4.115802 36 1 0 -2.728256 7.215761 8.969670 37 1 0 -1.085763 6.764771 10.490633 38 1 0 0.501015 5.664358 12.004118 39 1 0 3.072644 4.797756 8.685255 40 1 0 1.460762 5.884266 7.161747 41 1 0 1.945478 8.504556 2.369598 42 1 0 0.500675 10.889579 -0.871972 43 1 0 -1.373826 11.707993 0.599934 44 1 0 -0.910511 10.826680 5.195703 45 1 0 0.187960 9.910935 6.236565 46 1 0 -0.383995 6.452767 3.711909 47 1 0 -2.151529 6.493604 3.618083 48 1 0 -1.181211 7.376839 2.433268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829083 0.000000 3 F 8.625004 5.410432 0.000000 4 O 4.656848 4.216297 4.776672 0.000000 5 N 5.378805 3.434944 5.616182 3.003070 0.000000 6 N 6.179245 4.712083 5.779364 3.122542 1.348208 7 N 7.490971 4.551509 5.739487 4.791095 2.185591 8 N 2.551755 5.222771 7.406993 2.813232 4.511610 9 N 9.329701 12.578292 13.263006 9.037319 10.424290 10 C 7.348641 5.181660 5.817923 4.227505 2.074583 11 C 6.311000 3.328012 5.588894 4.112493 1.344604 12 C 3.966650 2.912362 5.886402 2.415820 1.439877 13 C 3.993766 2.859989 4.866710 1.402351 2.492777 14 C 2.842493 3.063291 5.791090 2.435926 3.824628 15 C 3.753245 3.991298 5.470956 2.900249 5.032948 16 C 1.733293 4.198897 7.108839 2.963857 4.295422 17 C 1.713126 6.228004 9.483276 5.008885 5.941149 18 C 2.539031 6.266519 8.776988 4.119178 5.452598 19 C 8.173694 11.466185 12.351978 8.007625 9.417437 20 C 3.976255 7.542340 9.512576 4.796847 6.225620 21 C 4.691148 8.609364 10.869281 6.120298 7.218731 22 C 6.062009 9.830023 11.688134 7.001324 8.158443 23 C 6.750513 10.111396 11.294018 6.797996 8.233713 24 C 6.282121 9.224403 9.995167 5.635787 7.377942 25 C 4.969772 7.914216 9.033632 4.503998 6.329340 26 C 5.198336 2.365994 3.613904 2.345140 2.879576 27 C 6.351738 3.615600 2.342618 2.632899 3.659288 28 C 7.499929 4.069114 1.341349 4.014317 4.607534 29 C 7.729734 3.612056 2.345132 4.923591 4.944966 30 C 6.817930 2.344418 3.600646 4.775942 4.393527 31 C 5.516390 1.357507 4.053282 3.665505 3.359999 32 H 8.261080 6.232197 6.229434 4.908822 3.112520 33 H 6.238708 2.677963 5.791918 4.642683 2.127133 34 H 4.172387 4.758486 5.715110 0.970468 3.405152 35 H 2.838189 2.351689 6.086714 3.346844 4.021722 36 H 2.445658 7.117583 10.556638 6.066779 6.843575 37 H 4.413759 8.606487 11.378530 6.623421 7.436128 38 H 6.758144 10.679590 12.733506 8.021985 9.000600 39 H 7.104841 9.676333 9.854771 5.813067 7.718837 40 H 4.908872 7.316141 8.025712 3.644958 5.824929 41 H 6.506692 4.498666 2.585753 2.238045 3.911988 42 H 8.753598 4.499093 2.583111 5.962551 5.904931 43 H 7.248960 2.555797 4.497688 5.740231 5.050123 44 H 3.702380 2.318731 6.393021 3.345340 2.052953 45 H 3.616394 3.891722 6.706951 2.579132 2.052930 46 H 4.228219 4.803657 5.417879 2.552692 5.201492 47 H 3.541145 4.577944 6.408558 3.896052 5.934570 48 H 4.646237 3.727223 4.683932 3.257792 5.184092 6 7 8 9 10 6 N 0.000000 7 N 2.260892 0.000000 8 N 4.822411 6.672079 0.000000 9 N 9.773379 11.989286 7.608861 0.000000 10 C 1.318526 1.356297 6.124543 10.821491 0.000000 11 C 2.202711 1.316014 5.755358 11.718490 2.080451 12 C 2.434902 3.585358 3.287476 9.919624 3.462243 13 C 3.212626 4.412424 2.960518 9.977619 4.228651 14 C 4.648254 5.820817 2.465672 10.013753 5.718326 15 C 5.700043 6.886225 3.136602 10.290201 6.731170 16 C 4.954243 6.458877 1.300604 8.866873 6.173874 17 C 6.426336 8.089237 2.300858 7.743880 7.684739 18 C 5.701519 7.599852 1.376120 6.844970 7.008463 19 C 8.845037 11.070700 6.467126 1.158867 9.948439 20 C 6.175035 8.263949 2.455389 5.378910 7.470335 21 C 7.143093 9.194726 3.725383 4.819616 8.395251 22 C 7.890879 10.021668 4.864666 3.500805 9.095989 23 C 7.788646 10.009641 5.071725 2.586678 8.964396 24 C 6.908311 9.160108 4.230999 3.503762 8.100970 25 C 6.047877 8.253887 2.852550 4.823023 7.313185 26 C 3.666692 4.168512 4.417995 11.335181 4.292101 27 C 4.046956 4.522004 5.181522 11.559970 4.496376 28 C 5.021874 4.951599 6.523579 12.887428 5.169347 29 C 5.617366 5.085156 7.186251 13.940726 5.637046 30 C 5.345956 4.762614 6.661578 13.763193 5.468634 31 C 4.422226 4.293349 5.338259 12.521772 4.818349 32 H 2.093362 2.143891 6.849348 10.830919 1.077111 33 H 3.225294 2.145101 6.092639 12.481317 3.138543 34 H 3.441178 5.353393 2.001060 8.161750 4.678460 35 H 5.075270 5.883978 3.315424 10.918078 6.020532 36 H 7.312445 8.950473 3.339673 7.700195 8.550512 37 H 7.507394 9.423909 4.067269 5.621162 8.739642 38 H 8.739399 10.821864 5.822287 3.478930 9.910461 39 H 7.118667 9.376224 4.866744 3.484938 8.244888 40 H 5.548816 7.730671 2.497075 5.636260 6.806123 41 H 3.979539 4.870714 4.937482 10.789137 4.540057 42 H 6.530802 5.772607 8.255027 14.950419 6.406854 43 H 6.101671 5.247186 7.413232 14.648383 6.134211 44 H 3.278207 3.907052 3.767492 10.646638 4.105194 45 H 2.596548 4.192450 2.685313 8.939474 3.798376 46 H 5.619705 7.053527 2.930211 9.537918 6.699494 47 H 6.658083 7.845086 3.443724 10.479581 7.723108 48 H 5.901783 6.797170 4.136766 11.234256 6.777475 11 12 13 14 15 11 C 0.000000 12 C 2.507493 0.000000 13 C 3.426940 1.547503 0.000000 14 C 4.698552 2.530397 1.561129 0.000000 15 C 5.861104 3.896547 2.548969 1.529006 0.000000 16 C 5.369040 2.891659 2.505610 1.499202 2.477743 17 C 7.061209 4.642957 4.775906 3.903956 4.685741 18 C 6.700553 4.260878 4.244030 3.657668 4.329554 19 C 10.726417 8.843487 8.896622 8.886682 9.195263 20 C 7.537187 5.240658 5.257459 4.914582 5.441777 21 C 8.495665 6.283434 6.501592 6.128406 6.734156 22 C 9.452854 7.360945 7.564906 7.320000 7.836868 23 C 9.557497 7.552615 7.597663 7.512107 7.872123 24 C 8.716415 6.711521 6.566831 6.564446 6.804963 25 C 7.673472 5.513213 5.313549 5.206446 5.503908 26 C 3.272107 2.526763 1.516911 2.515673 3.005897 27 C 3.979679 3.630198 2.524335 3.557449 3.574422 28 C 4.563798 4.767141 3.792832 4.698191 4.578835 29 C 4.595426 5.104092 4.332911 5.070867 5.084120 30 C 3.987310 4.385670 3.832032 4.403618 4.703261 31 C 3.276390 3.084968 2.547518 3.130451 3.707532 32 H 3.119893 4.447628 5.127867 6.640191 7.571826 33 H 1.077384 2.827669 3.677449 4.707321 5.882586 34 H 4.652842 2.617252 1.920180 2.505694 3.040658 35 H 4.650625 2.758513 2.158494 1.090113 2.155236 36 H 7.931888 5.585997 5.826709 4.937434 5.690521 37 H 8.646820 6.439108 6.792916 6.298283 7.021393 38 H 10.263958 8.222223 8.525318 8.251441 8.816782 39 H 9.039234 7.172749 6.907028 7.035366 7.137423 40 H 7.155759 5.029462 4.594327 4.575013 4.723072 41 H 4.471113 3.882942 2.718491 3.785192 3.665332 42 H 5.418769 6.151035 5.412202 6.114643 6.041170 43 H 4.457501 5.044656 4.676067 5.090824 5.453513 44 H 2.653067 1.086915 2.180420 2.667934 4.137289 45 H 3.279073 1.087603 2.157068 2.840148 4.205571 46 H 6.161884 4.167621 2.765953 2.155793 1.088097 47 H 6.755830 4.689157 3.499580 2.165697 1.088619 48 H 5.811348 4.236014 2.803076 2.164681 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.425409 0.000000 18 C 2.222775 1.367128 0.000000 19 C 7.717340 6.598695 5.686109 0.000000 20 C 3.586005 2.530527 1.466151 4.220048 0.000000 21 C 4.711685 3.019422 2.496238 3.709493 1.398137 22 C 5.962645 4.395017 3.763842 2.447143 2.416661 23 C 6.306150 5.195540 4.258304 1.427813 2.792237 24 C 5.521381 4.933850 3.752537 2.448201 2.416610 25 C 4.140991 3.756442 2.478203 3.711443 1.397559 26 C 3.835267 6.192561 5.728594 10.280588 6.745022 27 C 4.832323 7.195248 6.543433 10.566935 7.381753 28 C 6.074866 8.472255 7.887050 11.912199 8.757767 29 C 6.521072 8.908570 8.512577 12.927067 9.528912 30 C 5.824399 8.126214 7.909464 12.702170 9.051468 31 C 4.494983 6.773414 6.558171 11.442455 7.717280 32 H 7.039823 8.459069 7.685554 10.041008 7.979459 33 H 5.485213 7.208796 7.030522 11.452456 8.019827 34 H 2.503648 4.249305 3.238411 7.107526 3.831384 35 H 2.116673 4.255868 4.324773 9.777413 5.690271 36 H 3.480403 1.076056 2.205488 6.594704 2.930950 37 H 4.819565 2.726481 2.720140 4.572628 2.154180 38 H 6.850004 5.056388 4.635803 2.664716 3.396908 39 H 6.159555 5.870831 4.619178 2.667142 3.396641 40 H 3.755856 4.023305 2.673798 4.583905 2.142620 41 H 4.855592 7.116031 6.287208 9.838412 6.944578 42 H 7.578585 9.968322 9.584859 13.950856 10.597862 43 H 6.467112 8.670238 8.595823 13.570302 9.808511 44 H 3.050660 4.666879 4.602601 9.546725 5.747203 45 H 2.621851 3.920366 3.444856 7.860520 4.307031 46 H 2.745753 4.790407 4.148557 8.479579 5.022520 47 H 2.700171 4.528960 4.396952 9.376842 5.560221 48 H 3.427233 5.715104 5.378405 10.156602 6.479555 21 22 23 24 25 21 C 0.000000 22 C 1.381194 0.000000 23 C 2.404696 1.398172 0.000000 24 C 2.780672 2.419160 1.396986 0.000000 25 C 2.407823 2.781465 2.405197 1.382456 0.000000 26 C 8.010464 9.054329 9.017913 7.917458 6.705547 27 C 8.711356 9.629399 9.397462 8.181036 7.086224 28 C 10.088237 11.011403 10.762525 9.527816 8.452522 29 C 10.816250 11.836520 11.716783 10.542327 9.389606 30 C 10.267570 11.381456 11.422409 10.346373 9.112504 31 C 8.909770 10.042625 10.138064 9.111297 7.850409 32 H 8.859811 9.423016 9.178434 8.326388 7.691749 33 H 8.965879 10.018763 10.224569 9.407309 8.281570 34 H 5.161877 6.039036 5.864701 4.735506 3.559291 35 H 6.795800 8.059343 8.379485 7.516660 6.144852 36 H 2.916142 4.237656 5.263263 5.278213 4.283551 37 H 1.081002 2.127646 3.379901 3.861484 3.391662 38 H 2.141450 1.080256 2.149756 3.396616 3.861687 39 H 3.860971 3.396955 2.148863 1.080315 2.142152 40 H 3.384470 3.861223 3.385782 2.138433 1.079797 41 H 8.297473 9.103399 8.738235 7.465161 6.467998 42 H 11.891449 12.903210 12.758009 11.564088 10.430501 43 H 10.972657 12.136870 12.263514 11.238016 9.974246 44 H 6.688030 7.863577 8.214863 7.471918 6.225717 45 H 5.276179 6.330572 6.569919 5.821071 4.656946 46 H 6.378099 7.351727 7.219081 6.058848 4.838089 47 H 6.761568 7.902691 8.040245 7.066854 5.765447 48 H 7.788490 8.875654 8.857938 7.737320 6.466809 26 27 28 29 30 26 C 0.000000 27 C 1.390843 0.000000 28 C 2.398656 1.382612 0.000000 29 C 2.816027 2.424465 1.382412 0.000000 30 C 2.437074 2.783414 2.377692 1.387730 0.000000 31 C 1.389658 2.373258 2.711950 2.385199 1.380110 32 H 5.183499 5.182832 5.782366 6.348304 6.342711 33 H 3.340235 4.224855 4.646632 4.370496 3.508221 34 H 3.183016 3.590407 4.972396 5.854282 5.615973 35 H 2.705439 3.936474 4.874058 4.942966 4.030484 36 H 7.235968 8.264005 9.534046 9.935015 9.104295 37 H 8.304201 9.142912 10.501427 11.113282 10.441477 38 H 10.027495 10.649641 12.032242 12.824589 12.320967 39 H 8.147535 8.229558 9.529038 10.638374 10.582110 40 H 5.892441 6.152751 7.500106 8.492489 8.311953 41 H 2.140567 1.078112 2.142557 3.396468 3.861432 42 H 3.895370 3.394929 2.139103 1.079619 2.158967 43 H 3.399962 3.862727 3.372343 2.159775 1.079916 44 H 2.887010 4.182729 5.160533 5.220507 4.249728 45 H 3.444928 4.433608 5.670267 6.125477 5.453000 46 H 3.359183 3.616828 4.722790 5.487912 5.324351 47 H 3.998258 4.617603 5.529446 5.916083 5.449251 48 H 2.664537 3.043435 3.800999 4.218030 3.951746 31 32 33 34 35 31 C 0.000000 32 H 5.784933 0.000000 33 H 2.897887 4.150035 0.000000 34 H 4.418030 5.319474 5.200111 0.000000 35 H 2.795800 7.020208 4.412448 3.510863 0.000000 36 H 7.755274 9.303810 8.052711 5.284456 5.196719 37 H 9.066085 9.275681 9.017932 5.699310 6.814724 38 H 10.967982 10.217529 10.811882 7.063300 8.930254 39 H 9.418686 8.366563 9.793591 5.001661 8.048072 40 H 7.106833 7.202849 7.770116 2.753670 5.593353 41 H 3.357589 5.080164 4.917393 3.149792 4.415069 42 H 3.376613 7.039603 5.143382 6.903032 5.941015 43 H 2.128566 7.028490 3.755591 6.533559 4.520536 44 H 2.960267 5.149505 2.562770 3.526832 2.457738 45 H 4.132077 4.662041 3.720873 2.376759 3.251338 46 H 4.351158 7.430381 6.361094 2.581167 3.053565 47 H 4.501220 8.586116 6.690167 3.872759 2.513861 48 H 3.199960 7.619251 5.749620 3.675969 2.478449 36 37 38 39 40 36 H 0.000000 37 H 2.283528 0.000000 38 H 4.694988 2.453448 0.000000 39 H 6.291110 4.941749 4.287088 0.000000 40 H 4.752823 4.282705 4.941460 2.469766 0.000000 41 H 8.189367 8.841181 10.147767 7.409345 5.483208 42 H 10.990034 12.191785 13.895921 11.621786 9.513967 43 H 9.595161 11.060938 13.042084 11.528004 9.219982 44 H 5.530440 6.675785 8.660051 8.024364 5.823721 45 H 4.820596 5.442225 7.169106 6.360981 4.323199 46 H 5.807045 6.822091 8.376489 6.278661 3.953189 47 H 5.430802 6.959981 8.834547 7.472892 5.096812 48 H 6.718917 8.081143 9.867301 7.989636 5.618390 41 42 43 44 45 41 H 0.000000 42 H 4.275928 0.000000 43 H 4.940800 2.519933 0.000000 44 H 4.640669 6.229934 4.702389 0.000000 45 H 4.474395 7.182397 6.118840 1.768791 0.000000 46 H 3.382023 6.440489 6.187209 4.648653 4.319715 47 H 4.731608 6.820512 6.074858 4.775412 4.899776 48 H 3.324452 5.108101 4.707134 4.427835 4.770884 46 47 48 46 H 0.000000 47 H 1.770494 0.000000 48 H 1.767593 1.767883 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393420 0.0703520 0.0656438 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.7054100841 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.6655875404 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65150.chk" B after Tr= -0.000034 -0.000019 0.000026 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= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2788 1512. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2322 102. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54787844 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 -0.000000305 0.000000581 -0.000000513 2 9 0.000000977 0.000001045 0.000000275 3 9 0.000001021 0.000000755 0.000000439 4 8 0.000000145 -0.000000059 0.000000196 5 7 0.000000687 -0.000000139 0.000000785 6 7 0.000000641 -0.000000327 0.000001022 7 7 0.000001451 -0.000000075 0.000001486 8 7 -0.000000504 0.000000018 -0.000000463 9 7 -0.000002217 -0.000002245 -0.000000611 10 6 0.000000977 -0.000000624 0.000000913 11 6 0.000001033 -0.000000124 0.000000991 12 6 0.000000578 0.000000049 0.000000276 13 6 0.000000261 0.000000527 0.000000123 14 6 0.000000213 0.000000652 -0.000000335 15 6 -0.000000083 0.000000868 -0.000000470 16 6 -0.000000172 0.000000183 -0.000000336 17 6 -0.000000801 0.000000029 -0.000000620 18 6 -0.000000697 -0.000000188 -0.000000652 19 6 -0.000001641 -0.000002026 -0.000000373 20 6 -0.000001026 -0.000000667 -0.000000411 21 6 -0.000001261 -0.000000897 -0.000000572 22 6 -0.000001562 -0.000001287 -0.000000624 23 6 -0.000001644 -0.000001505 -0.000000441 24 6 -0.000001417 -0.000001245 -0.000000572 25 6 -0.000001043 -0.000000881 -0.000000554 26 6 0.000000728 0.000000592 0.000000203 27 6 0.000000729 0.000000504 0.000000303 28 6 0.000000899 0.000000909 0.000000372 29 6 0.000001386 0.000001154 0.000000442 30 6 0.000001300 0.000001226 0.000000451 31 6 0.000000917 0.000001047 0.000000240 32 1 0.000000981 -0.000000819 0.000001414 33 1 0.000001256 0.000000509 0.000000871 34 1 -0.000000125 -0.000000124 -0.000000103 35 1 0.000000274 0.000000910 -0.000000277 36 1 -0.000000818 -0.000000074 -0.000000733 37 1 -0.000001190 -0.000000746 -0.000000627 38 1 -0.000001687 -0.000001521 -0.000000589 39 1 -0.000001367 -0.000001427 -0.000000424 40 1 -0.000000929 -0.000000653 -0.000000429 41 1 0.000000450 0.000000328 0.000000257 42 1 0.000001548 0.000001381 0.000000568 43 1 0.000001502 0.000001528 0.000000474 44 1 0.000000581 0.000000366 0.000000296 45 1 0.000000226 -0.000000144 0.000000282 46 1 -0.000000258 0.000000569 -0.000000592 47 1 -0.000000230 0.000001033 -0.000000839 48 1 0.000000218 0.000001033 -0.000000516 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002245 RMS 0.000000862 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 0.000000039 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 94 DE= -3.00D-11 DEPred=-2.52D-11 R= 1.19D+00 Trust test= 1.19D+00 RLast= 1.66D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 0 1 1 -1 0 0 Eigenvalues --- 0.00163 0.00197 0.00294 0.00362 0.00693 Eigenvalues --- 0.00863 0.01135 0.01367 0.01699 0.01765 Eigenvalues --- 0.01834 0.01869 0.01941 0.02113 0.02126 Eigenvalues --- 0.02183 0.02193 0.02221 0.02230 0.02237 Eigenvalues --- 0.02247 0.02257 0.02267 0.02281 0.02293 Eigenvalues --- 0.02308 0.02313 0.02319 0.02335 0.02398 Eigenvalues --- 0.02502 0.02590 0.02657 0.03778 0.04562 Eigenvalues --- 0.04883 0.05010 0.05391 0.05452 0.05595 Eigenvalues --- 0.05707 0.06004 0.06437 0.06735 0.07268 Eigenvalues --- 0.07630 0.08145 0.08324 0.09528 0.12790 Eigenvalues --- 0.15369 0.15557 0.15892 0.15922 0.15996 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16019 Eigenvalues --- 0.16032 0.16136 0.16218 0.16701 0.17153 Eigenvalues --- 0.19034 0.19617 0.20968 0.22062 0.22209 Eigenvalues --- 0.22711 0.23013 0.23092 0.23778 0.24086 Eigenvalues --- 0.24474 0.24641 0.24893 0.25006 0.25007 Eigenvalues --- 0.25578 0.25775 0.26012 0.26317 0.27381 Eigenvalues --- 0.29683 0.29805 0.30669 0.30967 0.32499 Eigenvalues --- 0.33754 0.34581 0.34788 0.34991 0.35048 Eigenvalues --- 0.35135 0.35308 0.35507 0.35885 0.35953 Eigenvalues --- 0.35992 0.36020 0.36037 0.36066 0.36186 Eigenvalues --- 0.36499 0.36554 0.36675 0.37352 0.38284 Eigenvalues --- 0.39240 0.41391 0.41600 0.42907 0.43075 Eigenvalues --- 0.43446 0.44206 0.46135 0.46464 0.47194 Eigenvalues --- 0.47261 0.47533 0.47982 0.48330 0.48555 Eigenvalues --- 0.48836 0.50091 0.50935 0.52376 0.52846 Eigenvalues --- 0.53071 0.53752 0.54854 0.56121 0.60829 Eigenvalues --- 0.64665 0.68634 1.29238 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 94 93 92 91 90 89 88 87 86 85 RFO step: Lambda=-2.02878212D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.62555498D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003416 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27545 0.00000 0.00000 0.00000 0.00000 3.27545 R2 3.23734 -0.00000 0.00000 0.00000 0.00000 3.23734 R3 2.56532 0.00000 0.00000 0.00000 0.00000 2.56532 R4 2.53478 0.00000 0.00000 0.00000 0.00000 2.53478 R5 2.65006 0.00000 0.00000 0.00000 0.00000 2.65006 R6 1.83392 -0.00000 0.00000 -0.00000 -0.00000 1.83392 R7 2.54774 0.00000 0.00000 0.00000 0.00000 2.54774 R8 2.54093 -0.00000 0.00000 -0.00000 -0.00000 2.54093 R9 2.72097 -0.00000 0.00000 -0.00000 -0.00000 2.72097 R10 2.49165 -0.00000 0.00000 -0.00000 -0.00000 2.49165 R11 2.56303 -0.00000 0.00000 -0.00000 -0.00000 2.56303 R12 2.48691 0.00000 0.00000 0.00000 0.00000 2.48691 R13 2.45779 -0.00000 0.00000 0.00000 0.00000 2.45779 R14 2.60049 -0.00000 0.00000 -0.00000 -0.00000 2.60049 R15 2.18994 -0.00000 0.00000 -0.00000 -0.00000 2.18994 R16 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R17 2.03596 0.00000 0.00000 0.00000 0.00000 2.03596 R18 2.92436 -0.00000 0.00000 -0.00000 -0.00000 2.92436 R19 2.05397 0.00000 0.00000 0.00000 0.00000 2.05397 R20 2.05527 -0.00000 0.00000 0.00000 0.00000 2.05527 R21 2.95011 0.00000 0.00000 0.00000 0.00000 2.95011 R22 2.86655 0.00000 0.00000 -0.00000 -0.00000 2.86655 R23 2.88940 -0.00000 0.00000 -0.00000 -0.00000 2.88940 R24 2.83308 0.00000 0.00000 -0.00000 -0.00000 2.83308 R25 2.06002 0.00000 0.00000 0.00000 0.00000 2.06002 R26 2.05621 -0.00000 0.00000 -0.00000 -0.00000 2.05621 R27 2.05719 0.00000 0.00000 -0.00000 -0.00000 2.05719 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58350 0.00000 0.00000 -0.00000 -0.00000 2.58350 R30 2.03345 0.00000 0.00000 0.00000 0.00000 2.03345 R31 2.77062 0.00000 0.00000 -0.00000 -0.00000 2.77062 R32 2.69817 0.00000 0.00000 0.00000 0.00000 2.69818 R33 2.64210 -0.00000 0.00000 -0.00000 -0.00000 2.64210 R34 2.64100 0.00000 0.00000 0.00000 0.00000 2.64100 R35 2.61008 0.00000 0.00000 0.00000 0.00000 2.61008 R36 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 R37 2.64216 0.00000 0.00000 0.00000 0.00000 2.64216 R38 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R39 2.63992 0.00000 0.00000 0.00000 0.00000 2.63992 R40 2.61246 0.00000 0.00000 -0.00000 -0.00000 2.61246 R41 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R42 2.04052 0.00000 0.00000 0.00000 0.00000 2.04052 R43 2.62831 -0.00000 0.00000 -0.00000 -0.00000 2.62831 R44 2.62607 0.00000 0.00000 0.00000 0.00000 2.62607 R45 2.61276 0.00000 0.00000 0.00000 0.00000 2.61276 R46 2.03734 -0.00000 0.00000 -0.00000 -0.00000 2.03734 R47 2.61238 -0.00000 0.00000 -0.00000 -0.00000 2.61238 R48 2.62243 0.00000 0.00000 0.00000 0.00000 2.62243 R49 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60803 -0.00000 0.00000 -0.00000 -0.00000 2.60803 R51 2.04074 0.00000 0.00000 0.00000 0.00000 2.04075 A1 1.56128 -0.00000 0.00000 0.00000 0.00000 1.56128 A2 1.86094 0.00000 0.00000 0.00000 0.00000 1.86094 A3 1.91584 -0.00000 0.00000 -0.00000 -0.00000 1.91584 A4 2.12337 0.00000 0.00000 0.00000 0.00000 2.12337 A5 2.24138 -0.00000 0.00000 -0.00000 -0.00000 2.24138 A6 1.78269 0.00000 0.00000 0.00000 0.00000 1.78269 A7 1.78443 0.00000 0.00000 -0.00000 -0.00000 1.78443 A8 1.95915 -0.00000 0.00000 -0.00000 -0.00000 1.95915 A9 2.01394 0.00000 0.00000 0.00000 0.00000 2.01394 A10 2.12032 -0.00000 0.00000 -0.00000 -0.00000 2.12032 A11 2.14890 -0.00000 0.00000 0.00000 0.00000 2.14890 A12 1.92785 -0.00000 0.00000 0.00000 0.00000 1.92785 A13 2.13772 0.00000 0.00000 0.00000 0.00000 2.13772 A14 2.21756 -0.00000 0.00000 -0.00000 -0.00000 2.21756 A15 1.97336 0.00000 0.00000 0.00000 0.00000 1.97336 A16 1.88252 -0.00000 0.00000 -0.00000 -0.00000 1.88252 A17 1.88178 -0.00000 0.00000 0.00000 0.00000 1.88178 A18 1.92858 -0.00000 0.00000 -0.00000 -0.00000 1.92858 A19 1.89594 -0.00000 0.00000 -0.00000 -0.00000 1.89594 A20 1.90001 0.00000 0.00000 0.00000 0.00000 1.90001 A21 1.91750 -0.00000 0.00000 -0.00000 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D103 -0.00351 0.00000 0.00000 -0.00000 -0.00000 -0.00351 D104 3.13152 -0.00000 0.00000 -0.00000 -0.00000 3.13152 D105 0.03078 -0.00000 0.00000 -0.00000 -0.00000 0.03077 D106 -3.13430 -0.00000 0.00000 -0.00000 -0.00000 -3.13430 D107 -3.11498 -0.00000 0.00000 0.00000 0.00000 -3.11498 D108 0.00313 -0.00000 0.00000 -0.00000 -0.00000 0.00313 D109 -3.14026 -0.00000 0.00000 0.00000 0.00000 -3.14026 D110 -0.00066 0.00000 0.00000 0.00000 0.00000 -0.00066 D111 0.00795 0.00000 0.00000 0.00000 0.00000 0.00795 D112 -3.13564 0.00000 0.00000 0.00000 0.00000 -3.13564 D113 -3.13826 -0.00000 0.00000 -0.00000 -0.00000 -3.13826 D114 -0.00363 0.00000 0.00000 -0.00000 -0.00000 -0.00363 D115 0.00534 -0.00000 0.00000 -0.00000 -0.00000 0.00534 D116 3.13996 -0.00000 0.00000 -0.00000 -0.00000 3.13996 D117 -0.00564 0.00000 0.00000 0.00000 0.00000 -0.00564 D118 3.13151 0.00000 0.00000 0.00000 0.00000 3.13151 D119 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D120 -0.00302 -0.00000 0.00000 -0.00000 -0.00000 -0.00302 D121 3.11986 -0.00000 0.00000 -0.00000 -0.00000 3.11986 D122 0.00151 0.00000 0.00000 -0.00000 -0.00000 0.00151 D123 -0.01739 0.00000 0.00000 -0.00000 -0.00000 -0.01739 D124 -3.13574 0.00000 0.00000 0.00000 0.00000 -3.13574 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000214 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-1.057434D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901147 8.086287 6.690734 2 9 0 -1.728372 11.014378 3.034127 3 9 0 2.309238 9.219948 -0.088454 4 8 0 1.183026 8.321562 4.465792 5 7 0 1.082099 11.276536 4.991513 6 7 0 2.353296 11.065671 5.388074 7 7 0 2.189106 12.999842 4.228912 8 7 0 -0.473190 7.322535 6.508627 9 7 0 3.562755 4.012989 12.045125 10 6 0 2.973041 12.125794 4.907902 11 6 0 1.006461 12.426898 4.299482 12 6 0 0.044184 10.308588 5.234527 13 6 0 0.064050 9.132851 4.228538 14 6 0 -1.251567 8.307416 4.386442 15 6 0 -1.243530 7.077578 3.477985 16 6 0 -1.419508 7.883120 5.814509 17 6 0 -2.169787 7.365901 8.062214 18 6 0 -0.873568 7.026030 7.791394 19 6 0 2.812860 4.525969 11.325765 20 6 0 0.072006 6.389151 8.713280 21 6 0 -0.186721 6.321766 10.085616 22 6 0 0.705731 5.710500 10.944440 23 6 0 1.886739 5.156821 10.440906 24 6 0 2.159051 5.224991 9.072413 25 6 0 1.257272 5.835918 8.221092 26 6 0 0.181201 9.636756 2.802573 27 6 0 1.215632 9.197575 1.983112 28 6 0 1.303585 9.659262 0.682833 29 6 0 0.394442 10.553038 0.148338 30 6 0 -0.638784 11.002662 0.958324 31 6 0 -0.723227 10.538854 2.255419 32 1 0 4.028615 12.277124 5.059666 33 1 0 0.081376 12.794391 3.887264 34 1 0 1.035050 7.887700 5.321172 35 1 0 -2.084294 8.956769 4.115792 36 1 0 -2.728243 7.215780 8.969676 37 1 0 -1.085706 6.764874 10.490643 38 1 0 0.501063 5.664448 12.004130 39 1 0 3.072587 4.797643 8.685238 40 1 0 1.460711 5.884165 7.161730 41 1 0 1.945492 8.504571 2.369604 42 1 0 0.500683 10.889588 -0.871968 43 1 0 -1.373830 11.707986 0.599932 44 1 0 -0.910524 10.826672 5.195702 45 1 0 0.187953 9.910934 6.236566 46 1 0 -0.383976 6.452760 3.711918 47 1 0 -2.151510 6.493592 3.618074 48 1 0 -1.181180 7.376826 2.433267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829068 0.000000 3 F 8.625004 5.410432 0.000000 4 O 4.656844 4.216297 4.776673 0.000000 5 N 5.378781 3.434943 5.616181 3.003072 0.000000 6 N 6.179225 4.712081 5.779359 3.122542 1.348209 7 N 7.490946 4.551506 5.739483 4.791097 2.185591 8 N 2.551755 5.222771 7.406994 2.813234 4.511616 9 N 9.329700 12.578297 13.263011 9.037323 10.424309 10 C 7.348619 5.181656 5.817915 4.227505 2.074583 11 C 6.310974 3.328009 5.588893 4.112495 1.344604 12 C 3.966629 2.912362 5.886402 2.415820 1.439876 13 C 3.993758 2.859989 4.866710 1.402351 2.492777 14 C 2.842495 3.063290 5.791091 2.435926 3.824628 15 C 3.753258 3.991300 5.470960 2.900247 5.032948 16 C 1.733293 4.198893 7.108841 2.963857 4.295419 17 C 1.713126 6.227992 9.483276 5.008881 5.941130 18 C 2.539030 6.266514 8.776988 4.119176 5.452592 19 C 8.173692 11.466189 12.351982 8.007628 9.417453 20 C 3.976255 7.542338 9.512577 4.796846 6.225621 21 C 4.691147 8.609343 10.869267 6.120279 7.218693 22 C 6.062008 9.830007 11.688122 7.001310 8.158415 23 C 6.750512 10.111398 11.294021 6.797998 8.233725 24 C 6.282119 9.224422 9.995185 5.635809 7.377992 25 C 4.969769 7.914235 9.033650 4.504022 6.329390 26 C 5.198329 2.365994 3.613904 2.345141 2.879576 27 C 6.351735 3.615600 2.342618 2.632899 3.659288 28 C 7.499927 4.069113 1.341349 4.014318 4.607532 29 C 7.729730 3.612056 2.345132 4.923592 4.944964 30 C 6.817922 2.344418 3.600646 4.775942 4.393525 31 C 5.516380 1.357507 4.053282 3.665506 3.359998 32 H 8.261060 6.232193 6.229423 4.908822 3.112520 33 H 6.238680 2.677961 5.791920 4.642685 2.127133 34 H 4.172384 4.758486 5.715110 0.970468 3.405157 35 H 2.838189 2.351687 6.086712 3.346845 4.021722 36 H 2.445660 7.117572 10.556638 6.066774 6.843553 37 H 4.413759 8.606448 11.378503 6.623387 7.436054 38 H 6.758144 10.679564 12.733486 8.021962 9.000551 39 H 7.104838 9.676366 9.854804 5.813104 7.718918 40 H 4.908868 7.316177 8.025746 3.645010 5.825019 41 H 6.506692 4.498666 2.585754 2.238046 3.911987 42 H 8.753594 4.499093 2.583111 5.962552 5.904929 43 H 7.248950 2.555797 4.497688 5.740231 5.050121 44 H 3.702353 2.318732 6.393022 3.345339 2.052953 45 H 3.616372 3.891722 6.706950 2.579131 2.052930 46 H 4.228227 4.803662 5.417893 2.552693 5.201496 47 H 3.541168 4.577942 6.408560 3.896053 5.934569 48 H 4.646251 3.727229 4.683930 3.257784 5.184091 6 7 8 9 10 6 N 0.000000 7 N 2.260892 0.000000 8 N 4.822419 6.672086 0.000000 9 N 9.773405 11.989313 7.608861 0.000000 10 C 1.318526 1.356297 6.124552 10.821521 0.000000 11 C 2.202711 1.316014 5.755363 11.718511 2.080451 12 C 2.434902 3.585358 3.287480 9.919635 3.462243 13 C 3.212626 4.412423 2.960521 9.977624 4.228649 14 C 4.648255 5.820816 2.465670 10.013752 5.718325 15 C 5.700043 6.886225 3.136594 10.290188 6.731168 16 C 4.954243 6.458874 1.300605 8.866873 6.173873 17 C 6.426321 8.089217 2.300859 7.743878 7.684721 18 C 5.701516 7.599847 1.376120 6.844970 7.008460 19 C 8.845059 11.070723 6.467126 1.158867 9.948465 20 C 6.175039 8.263951 2.455389 5.378910 7.470340 21 C 7.143054 9.194685 3.725379 4.819616 8.395210 22 C 7.890851 10.021638 4.864663 3.500805 9.095960 23 C 7.788664 10.009658 5.071725 2.586678 8.964417 24 C 6.908374 9.160170 4.231002 3.503762 8.101038 25 C 6.047939 8.253945 2.852554 4.823023 7.313250 26 C 3.666689 4.168509 4.417996 11.335186 4.292097 27 C 4.046952 4.522001 5.181523 11.559975 4.496370 28 C 5.021869 4.951595 6.523580 12.887433 5.169339 29 C 5.617360 5.085150 7.186252 13.940732 5.637037 30 C 5.345952 4.762608 6.661579 13.763199 5.468627 31 C 4.422223 4.293345 5.338259 12.521777 4.818344 32 H 2.093362 2.143891 6.849357 10.830955 1.077111 33 H 3.225294 2.145101 6.092643 12.481335 3.138543 34 H 3.441184 5.353398 2.001063 8.161754 4.678466 35 H 5.075271 5.883976 3.315425 10.918080 6.020531 36 H 7.312425 8.950448 3.339673 7.700190 8.550490 37 H 7.507316 9.423826 4.067261 5.621163 8.739559 38 H 8.739346 10.821807 5.822282 3.478930 9.910405 39 H 7.118767 9.376324 4.866749 3.484937 8.244997 40 H 5.548925 7.730772 2.497083 5.636261 6.806234 41 H 3.979535 4.870712 4.937484 10.789141 4.540052 42 H 6.530797 5.772601 8.255028 14.950424 6.406845 43 H 6.101667 5.247179 7.413232 14.648389 6.134204 44 H 3.278208 3.907052 3.767494 10.646647 4.105195 45 H 2.596549 4.192450 2.685319 8.939486 3.798378 46 H 5.619707 7.053532 2.930196 9.537898 6.699497 47 H 6.658084 7.845085 3.443719 10.479571 7.723107 48 H 5.901778 6.797167 4.136757 11.234240 6.777468 11 12 13 14 15 11 C 0.000000 12 C 2.507492 0.000000 13 C 3.426939 1.547503 0.000000 14 C 4.698551 2.530397 1.561129 0.000000 15 C 5.861104 3.896547 2.548969 1.529006 0.000000 16 C 5.369036 2.891656 2.505609 1.499202 2.477743 17 C 7.061189 4.642940 4.775899 3.903956 4.685748 18 C 6.700546 4.260872 4.244027 3.657667 4.329552 19 C 10.726434 8.843496 8.896626 8.886681 9.195251 20 C 7.537187 5.240657 5.257458 4.914581 5.441771 21 C 8.495626 6.283402 6.501573 6.128399 6.734157 22 C 9.452825 7.360922 7.564892 7.319994 7.836866 23 C 9.557509 7.552622 7.597666 7.512106 7.872112 24 C 8.716467 6.711557 6.566851 6.564448 6.804944 25 C 7.673522 5.513250 5.313571 5.206449 5.503889 26 C 3.272107 2.526763 1.516911 2.515673 3.005900 27 C 3.979679 3.630198 2.524335 3.557450 3.574425 28 C 4.563796 4.767140 3.792832 4.698192 4.578839 29 C 4.595423 5.104092 4.332911 5.070867 5.084125 30 C 3.987307 4.385669 3.832032 4.403618 4.703265 31 C 3.276388 3.084967 2.547517 3.130451 3.707536 32 H 3.119893 4.447628 5.127865 6.640191 7.571823 33 H 1.077384 2.827669 3.677450 4.707320 5.882588 34 H 4.652847 2.617255 1.920181 2.505693 3.040652 35 H 4.650623 2.758515 2.158494 1.090114 2.155236 36 H 7.931864 5.585978 5.826701 4.937436 5.690530 37 H 8.646742 6.439047 6.792880 6.298271 7.021400 38 H 10.263905 8.222184 8.525294 8.251434 8.816784 39 H 9.039317 7.172806 6.907062 7.035372 7.137398 40 H 7.155848 5.029531 4.594371 4.575021 4.723042 41 H 4.471113 3.882941 2.718491 3.785193 3.665335 42 H 5.418766 6.151035 5.412202 6.114644 6.041175 43 H 4.457497 5.044655 4.676066 5.090824 5.453518 44 H 2.653066 1.086915 2.180419 2.667933 4.137288 45 H 3.279073 1.087603 2.157068 2.840149 4.205570 46 H 6.161889 4.167622 2.765956 2.155793 1.088097 47 H 6.755828 4.689157 3.499580 2.165697 1.088619 48 H 5.811347 4.236013 2.803073 2.164681 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.425409 0.000000 18 C 2.222775 1.367128 0.000000 19 C 7.717340 6.598692 5.686108 0.000000 20 C 3.586004 2.530526 1.466151 4.220048 0.000000 21 C 4.711681 3.019424 2.496237 3.709493 1.398137 22 C 5.962643 4.395018 3.763842 2.447143 2.416661 23 C 6.306149 5.195537 4.258303 1.427813 2.792236 24 C 5.521383 4.933845 3.752536 2.448201 2.416609 25 C 4.140993 3.756438 2.478202 3.711443 1.397559 26 C 3.835266 6.192556 5.728591 10.280592 6.745021 27 C 4.832324 7.195246 6.543432 10.566939 7.381753 28 C 6.074867 8.472253 7.887048 11.912203 8.757767 29 C 6.521071 8.908566 8.512575 12.927071 9.528911 30 C 5.824398 8.126208 7.909461 12.702174 9.051467 31 C 4.494981 6.773406 6.558167 11.442459 7.717279 32 H 7.039822 8.459054 7.685552 10.041038 7.979465 33 H 5.485208 7.208775 7.030514 11.452471 8.019826 34 H 2.503648 4.249301 3.238409 7.107530 3.831383 35 H 2.116673 4.255869 4.324773 9.777414 5.690271 36 H 3.480403 1.076056 2.205487 6.594699 2.930947 37 H 4.819557 2.726488 2.720138 4.572629 2.154179 38 H 6.850000 5.056391 4.635802 2.664717 3.396908 39 H 6.159559 5.870825 4.619178 2.667142 3.396641 40 H 3.755860 4.023298 2.673797 4.583905 2.142620 41 H 4.855594 7.116030 6.287208 9.838415 6.944578 42 H 7.578585 9.968319 9.584857 13.950860 10.597861 43 H 6.467109 8.670231 8.595819 13.570307 9.808509 44 H 3.050653 4.666858 4.602593 9.546733 5.747200 45 H 2.621849 3.920347 3.444849 7.860530 4.307030 46 H 2.745750 4.790409 4.148549 8.479560 5.022507 47 H 2.700174 4.528977 4.396956 9.376833 5.560220 48 H 3.427233 5.715112 5.378402 10.156587 6.479548 21 22 23 24 25 21 C 0.000000 22 C 1.381194 0.000000 23 C 2.404696 1.398172 0.000000 24 C 2.780672 2.419161 1.396987 0.000000 25 C 2.407824 2.781466 2.405197 1.382456 0.000000 26 C 8.010445 9.054315 9.017915 7.917478 6.705568 27 C 8.711339 9.629386 9.397465 8.181055 7.086244 28 C 10.088221 11.011390 10.762528 9.527835 8.452540 29 C 10.816233 11.836507 11.716785 10.542346 9.389625 30 C 10.267551 11.381442 11.422412 10.346392 9.112523 31 C 8.909750 10.042610 10.138066 9.111316 7.850429 32 H 8.859769 9.422986 9.178458 8.326463 7.691819 33 H 8.965841 10.018735 10.224579 9.407354 8.281614 34 H 5.161860 6.039023 5.864703 4.735526 3.559315 35 H 6.795795 8.059339 8.379485 7.516664 6.144857 36 H 2.916148 4.237658 5.263258 5.278204 4.283542 37 H 1.081002 2.127648 3.379902 3.861484 3.391662 38 H 2.141451 1.080256 2.149756 3.396617 3.861688 39 H 3.860971 3.396955 2.148863 1.080315 2.142152 40 H 3.384470 3.861224 3.385782 2.138434 1.079798 41 H 8.297458 9.103387 8.738237 7.465180 6.468018 42 H 11.891432 12.903197 12.758012 11.564107 10.430519 43 H 10.972638 12.136855 12.263516 11.238034 9.974265 44 H 6.687998 7.863554 8.214867 7.471948 6.225748 45 H 5.276144 6.330547 6.569927 5.821110 4.656988 46 H 6.378094 7.351719 7.219063 6.058821 4.838061 47 H 6.761584 7.902701 8.040238 7.066831 5.765423 48 H 7.788488 8.875649 8.857924 7.737299 6.466789 26 27 28 29 30 26 C 0.000000 27 C 1.390842 0.000000 28 C 2.398655 1.382612 0.000000 29 C 2.816027 2.424465 1.382412 0.000000 30 C 2.437074 2.783414 2.377692 1.387731 0.000000 31 C 1.389658 2.373258 2.711950 2.385199 1.380110 32 H 5.183494 5.182825 5.782357 6.348294 6.342703 33 H 3.340237 4.224857 4.646634 4.370497 3.508221 34 H 3.183017 3.590407 4.972396 5.854282 5.615973 35 H 2.705438 3.936473 4.874056 4.942964 4.030481 36 H 7.235962 8.264002 9.534044 9.935011 9.104289 37 H 8.304167 9.142881 10.501396 11.113249 10.441442 38 H 10.027472 10.649619 12.032221 12.824566 12.320942 39 H 8.147569 8.229592 9.529071 10.638407 10.582143 40 H 5.892481 6.152790 7.500143 8.492524 8.311988 41 H 2.140567 1.078112 2.142557 3.396468 3.861432 42 H 3.895370 3.394929 2.139103 1.079619 2.158967 43 H 3.399962 3.862728 3.372343 2.159775 1.079916 44 H 2.887011 4.182730 5.160534 5.220507 4.249728 45 H 3.444928 4.433607 5.670266 6.125476 5.453000 46 H 3.359191 3.616840 4.722804 5.487925 5.324362 47 H 3.998257 4.617605 5.529447 5.916083 5.449250 48 H 2.664536 3.043432 3.800999 4.218034 3.951752 31 32 33 34 35 31 C 0.000000 32 H 5.784927 0.000000 33 H 2.897887 4.150035 0.000000 34 H 4.418031 5.319479 5.200115 0.000000 35 H 2.795798 7.020207 4.412447 3.510863 0.000000 36 H 7.755266 9.303790 8.052686 5.284452 5.196720 37 H 9.066049 9.275596 9.017858 5.699279 6.814713 38 H 10.967957 10.217469 10.811833 7.063280 8.930248 39 H 9.418720 8.366683 9.793665 5.001695 8.048080 40 H 7.106870 7.202966 7.770194 2.753724 5.593362 41 H 3.357589 5.080157 4.917395 3.149792 4.415068 42 H 3.376613 7.039591 5.143383 6.903033 5.941013 43 H 2.128565 7.028481 3.755589 6.533559 4.520534 44 H 2.960268 5.149506 2.562770 3.526834 2.457739 45 H 4.132077 4.662042 3.720874 2.376762 3.251341 46 H 4.351167 7.430384 6.361099 2.581160 3.053565 47 H 4.501219 8.586115 6.690165 3.872757 2.513859 48 H 3.199965 7.619243 5.749623 3.675958 2.478452 36 37 38 39 40 36 H 0.000000 37 H 2.283547 0.000000 38 H 4.694994 2.453450 0.000000 39 H 6.291099 4.941749 4.287088 0.000000 40 H 4.752810 4.282704 4.941461 2.469768 0.000000 41 H 8.189366 8.841153 10.147747 7.409379 5.483248 42 H 10.990031 12.191752 13.895898 11.621819 9.514001 43 H 9.595153 11.060901 13.042059 11.528037 9.220017 44 H 5.530418 6.675724 8.660013 8.024414 5.823778 45 H 4.820575 5.442157 7.169064 6.361042 4.323276 46 H 5.807047 6.822093 8.376485 6.278626 3.953147 47 H 5.430821 6.960010 8.834566 7.472856 5.096767 48 H 6.718927 8.081145 9.867299 7.989610 5.618362 41 42 43 44 45 41 H 0.000000 42 H 4.275929 0.000000 43 H 4.940800 2.519933 0.000000 44 H 4.640669 6.229934 4.702390 0.000000 45 H 4.474393 7.182396 6.118840 1.768791 0.000000 46 H 3.382035 6.440503 6.187219 4.648653 4.319712 47 H 4.731610 6.820512 6.074856 4.775410 4.899776 48 H 3.324446 5.108105 4.707142 4.427837 4.770881 46 47 48 46 H 0.000000 47 H 1.770494 0.000000 48 H 1.767592 1.767883 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393424 0.0703518 0.0656439 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.7056374017 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.6658148515 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65150.chk" B after Tr= 0.000021 0.000011 -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= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3063 1645. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2563 449. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54787844 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 -0.000000215 0.000000464 -0.000000560 2 9 0.000000991 0.000001053 0.000000240 3 9 0.000001010 0.000000758 0.000000455 4 8 0.000000119 0.000000014 0.000000048 5 7 0.000000698 -0.000000082 0.000000761 6 7 0.000000687 -0.000000542 0.000000869 7 7 0.000001334 -0.000000328 0.000001336 8 7 -0.000000383 -0.000000002 -0.000000521 9 7 -0.000002059 -0.000002296 -0.000000489 10 6 0.000000945 -0.000000349 0.000001168 11 6 0.000001181 0.000000175 0.000000939 12 6 0.000000470 0.000000128 0.000000338 13 6 0.000000288 0.000000289 0.000000085 14 6 0.000000106 0.000000645 -0.000000284 15 6 -0.000000076 0.000000859 -0.000000559 16 6 -0.000000260 0.000000418 -0.000000465 17 6 -0.000000800 0.000000084 -0.000000649 18 6 -0.000000802 -0.000000239 -0.000000413 19 6 -0.000002188 -0.000001741 -0.000000823 20 6 -0.000000993 -0.000000696 -0.000000468 21 6 -0.000001235 -0.000000960 -0.000000457 22 6 -0.000001341 -0.000001443 -0.000000661 23 6 -0.000001490 -0.000001564 -0.000000428 24 6 -0.000001339 -0.000001280 -0.000000192 25 6 -0.000000987 -0.000000869 -0.000000475 26 6 0.000000651 0.000000658 0.000000239 27 6 0.000000695 0.000000567 0.000000277 28 6 0.000001010 0.000000841 0.000000388 29 6 0.000001289 0.000001184 0.000000475 30 6 0.000001294 0.000001257 0.000000419 31 6 0.000000980 0.000000993 0.000000288 32 1 0.000000962 -0.000000847 0.000001408 33 1 0.000001278 0.000000410 0.000000935 34 1 -0.000000145 -0.000000153 -0.000000010 35 1 0.000000332 0.000000888 -0.000000260 36 1 -0.000000834 -0.000000038 -0.000000776 37 1 -0.000001210 -0.000000807 -0.000000628 38 1 -0.000001722 -0.000001521 -0.000000680 39 1 -0.000001439 -0.000001354 -0.000000440 40 1 -0.000000901 -0.000000635 -0.000000466 41 1 0.000000470 0.000000282 0.000000242 42 1 0.000001539 0.000001384 0.000000559 43 1 0.000001529 0.000001514 0.000000461 44 1 0.000000600 0.000000380 0.000000338 45 1 0.000000231 -0.000000149 0.000000328 46 1 -0.000000232 0.000000557 -0.000000573 47 1 -0.000000212 0.000001036 -0.000000834 48 1 0.000000172 0.000001055 -0.000000486 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002296 RMS 0.000000862 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000410 RMS 0.000000053 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 95 DE= 3.18D-11 DEPred=-1.06D-11 R=-3.01D+00 Trust test=-3.01D+00 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 0 1 1 -1 0 0 Eigenvalues --- 0.00131 0.00177 0.00303 0.00368 0.00700 Eigenvalues --- 0.00866 0.01135 0.01366 0.01699 0.01775 Eigenvalues --- 0.01837 0.01871 0.01942 0.02113 0.02126 Eigenvalues --- 0.02183 0.02193 0.02221 0.02230 0.02236 Eigenvalues --- 0.02248 0.02257 0.02267 0.02281 0.02295 Eigenvalues --- 0.02307 0.02312 0.02319 0.02335 0.02398 Eigenvalues --- 0.02503 0.02590 0.02658 0.03785 0.04562 Eigenvalues --- 0.04950 0.05017 0.05395 0.05468 0.05596 Eigenvalues --- 0.05707 0.06000 0.06451 0.06746 0.07357 Eigenvalues --- 0.07681 0.08154 0.08370 0.09535 0.12792 Eigenvalues --- 0.15413 0.15585 0.15897 0.15922 0.15997 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16022 Eigenvalues --- 0.16033 0.16152 0.16229 0.16708 0.17164 Eigenvalues --- 0.19040 0.19619 0.21010 0.22061 0.22248 Eigenvalues --- 0.22688 0.23011 0.23163 0.23788 0.24104 Eigenvalues --- 0.24485 0.24643 0.24904 0.25006 0.25007 Eigenvalues --- 0.25586 0.25823 0.26059 0.26327 0.27399 Eigenvalues --- 0.29698 0.29866 0.30702 0.30971 0.32510 Eigenvalues --- 0.33755 0.34604 0.34792 0.34991 0.35051 Eigenvalues --- 0.35136 0.35307 0.35512 0.35886 0.35953 Eigenvalues --- 0.35992 0.36018 0.36039 0.36078 0.36187 Eigenvalues --- 0.36499 0.36559 0.36683 0.37353 0.38302 Eigenvalues --- 0.39265 0.41424 0.41514 0.42902 0.43038 Eigenvalues --- 0.43499 0.44257 0.46141 0.46538 0.47253 Eigenvalues --- 0.47285 0.47535 0.48008 0.48353 0.48556 Eigenvalues --- 0.48848 0.50157 0.50974 0.52463 0.52856 Eigenvalues --- 0.53109 0.53751 0.54860 0.56161 0.60861 Eigenvalues --- 0.64710 0.68792 1.29267 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 95 94 93 92 91 90 89 88 87 86 RFO step: Lambda=-5.21777686D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.34496 0.65504 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.27545 -0.00000 -0.00000 0.00000 -0.00000 3.27545 R2 3.23734 -0.00000 -0.00000 -0.00000 -0.00000 3.23734 R3 2.56532 -0.00000 -0.00000 -0.00000 -0.00000 2.56532 R4 2.53478 0.00000 -0.00000 0.00000 0.00000 2.53478 R5 2.65006 0.00000 -0.00000 0.00000 0.00000 2.65006 R6 1.83392 0.00000 0.00000 -0.00000 0.00000 1.83392 R7 2.54774 0.00000 -0.00000 0.00000 -0.00000 2.54774 R8 2.54093 0.00000 0.00000 0.00000 0.00000 2.54093 R9 2.72097 0.00000 0.00000 -0.00000 0.00000 2.72097 R10 2.49165 0.00000 0.00000 0.00000 0.00000 2.49165 R11 2.56303 -0.00000 0.00000 -0.00000 -0.00000 2.56303 R12 2.48691 -0.00000 -0.00000 0.00000 -0.00000 2.48691 R13 2.45779 0.00000 -0.00000 -0.00000 -0.00000 2.45779 R14 2.60049 0.00000 0.00000 0.00000 0.00000 2.60049 R15 2.18994 0.00000 0.00000 -0.00000 0.00000 2.18994 R16 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R17 2.03596 0.00000 -0.00000 0.00000 -0.00000 2.03596 R18 2.92436 0.00000 0.00000 -0.00000 0.00000 2.92436 R19 2.05397 0.00000 -0.00000 0.00000 0.00000 2.05397 R20 2.05527 0.00000 -0.00000 0.00000 -0.00000 2.05527 R21 2.95011 -0.00000 -0.00000 0.00000 -0.00000 2.95011 R22 2.86655 0.00000 0.00000 0.00000 0.00000 2.86655 R23 2.88940 -0.00000 0.00000 -0.00000 0.00000 2.88940 R24 2.83308 -0.00000 0.00000 0.00000 0.00000 2.83308 R25 2.06002 -0.00000 -0.00000 0.00000 0.00000 2.06002 R26 2.05621 0.00000 0.00000 -0.00000 0.00000 2.05621 R27 2.05719 -0.00000 0.00000 0.00000 0.00000 2.05719 R28 2.05700 -0.00000 -0.00000 0.00000 -0.00000 2.05700 R29 2.58350 0.00000 0.00000 0.00000 0.00000 2.58350 R30 2.03345 -0.00000 -0.00000 -0.00000 -0.00000 2.03345 R31 2.77062 0.00000 0.00000 0.00000 0.00000 2.77062 R32 2.69818 -0.00000 -0.00000 -0.00000 -0.00000 2.69818 R33 2.64210 0.00000 0.00000 0.00000 0.00000 2.64210 R34 2.64100 0.00000 -0.00000 0.00000 0.00000 2.64100 R35 2.61008 -0.00000 -0.00000 -0.00000 -0.00000 2.61008 R36 2.04280 -0.00000 -0.00000 0.00000 -0.00000 2.04280 R37 2.64216 -0.00000 -0.00000 -0.00000 -0.00000 2.64216 R38 2.04139 -0.00000 -0.00000 0.00000 -0.00000 2.04139 R39 2.63992 -0.00000 -0.00000 0.00000 -0.00000 2.63992 R40 2.61246 -0.00000 0.00000 0.00000 0.00000 2.61246 R41 2.04150 -0.00000 -0.00000 0.00000 -0.00000 2.04150 R42 2.04052 0.00000 -0.00000 0.00000 -0.00000 2.04052 R43 2.62831 0.00000 0.00000 0.00000 0.00000 2.62831 R44 2.62607 -0.00000 -0.00000 0.00000 -0.00000 2.62607 R45 2.61276 0.00000 -0.00000 0.00000 -0.00000 2.61276 R46 2.03734 0.00000 0.00000 -0.00000 0.00000 2.03734 R47 2.61238 0.00000 0.00000 -0.00000 0.00000 2.61238 R48 2.62243 -0.00000 -0.00000 0.00000 -0.00000 2.62243 R49 2.04018 -0.00000 0.00000 -0.00000 0.00000 2.04018 R50 2.60803 -0.00000 0.00000 -0.00000 0.00000 2.60803 R51 2.04075 -0.00000 -0.00000 0.00000 -0.00000 2.04075 A1 1.56128 0.00000 -0.00000 0.00000 0.00000 1.56128 A2 1.86094 -0.00000 -0.00000 -0.00000 -0.00000 1.86094 A3 1.91584 -0.00000 0.00000 -0.00000 0.00000 1.91584 A4 2.12337 -0.00000 -0.00000 0.00000 -0.00000 2.12337 A5 2.24138 0.00000 0.00000 -0.00000 0.00000 2.24138 A6 1.78269 -0.00000 -0.00000 0.00000 0.00000 1.78269 A7 1.78443 0.00000 0.00000 0.00000 0.00000 1.78443 A8 1.95915 -0.00000 0.00000 -0.00000 0.00000 1.95915 A9 2.01394 0.00000 -0.00000 0.00000 -0.00000 2.01394 A10 2.12032 -0.00000 0.00000 -0.00000 0.00000 2.12032 A11 2.14890 0.00000 -0.00000 0.00000 -0.00000 2.14890 A12 1.92785 -0.00000 -0.00000 0.00000 -0.00000 1.92785 A13 2.13772 -0.00000 -0.00000 0.00000 -0.00000 2.13772 A14 2.21756 0.00000 0.00000 -0.00000 0.00000 2.21756 A15 1.97336 -0.00000 -0.00000 0.00000 -0.00000 1.97336 A16 1.88252 0.00000 0.00000 -0.00000 0.00000 1.88252 A17 1.88178 0.00000 -0.00000 0.00000 -0.00000 1.88178 A18 1.92858 0.00000 0.00000 -0.00000 0.00000 1.92858 A19 1.89594 0.00000 0.00000 -0.00000 0.00000 1.89594 A20 1.90001 -0.00000 -0.00000 0.00000 0.00000 1.90001 A21 1.91750 -0.00000 0.00000 -0.00000 -0.00000 1.91750 A22 1.92777 -0.00000 0.00000 -0.00000 0.00000 1.92777 A23 1.86460 0.00000 -0.00000 0.00000 -0.00000 1.86460 A24 1.90196 0.00000 0.00000 0.00000 0.00000 1.90196 A25 1.93874 -0.00000 -0.00000 0.00000 -0.00000 1.93874 A26 1.91326 -0.00000 0.00000 -0.00000 -0.00000 1.91326 A27 1.93988 -0.00000 0.00000 0.00000 0.00000 1.93988 A28 1.91813 0.00000 0.00000 0.00000 0.00000 1.91813 A29 1.87935 0.00000 -0.00000 0.00000 -0.00000 1.87935 A30 1.91655 -0.00000 -0.00000 -0.00000 -0.00000 1.91655 A31 1.91307 0.00000 -0.00000 0.00000 -0.00000 1.91307 A32 1.89601 -0.00000 -0.00000 0.00000 -0.00000 1.89601 A33 1.91589 0.00000 -0.00000 0.00000 -0.00000 1.91589 A34 1.92905 -0.00000 0.00000 0.00000 0.00000 1.92905 A35 1.92775 0.00000 -0.00000 0.00000 -0.00000 1.92775 A36 1.89987 -0.00000 0.00000 -0.00000 -0.00000 1.89987 A37 1.89542 -0.00000 0.00000 -0.00000 0.00000 1.89543 A38 1.89522 0.00000 -0.00000 0.00000 -0.00000 1.89522 A39 1.98525 -0.00000 -0.00000 0.00000 -0.00000 1.98525 A40 2.14614 0.00000 -0.00000 0.00000 -0.00000 2.14614 A41 2.15178 0.00000 0.00000 -0.00000 0.00000 2.15178 A42 1.92914 -0.00000 0.00000 -0.00000 0.00000 1.92914 A43 2.10859 0.00000 -0.00000 0.00000 -0.00000 2.10859 A44 2.24521 0.00000 0.00000 -0.00000 0.00000 2.24521 A45 1.98991 -0.00000 -0.00000 0.00000 -0.00000 1.98990 A46 2.08527 -0.00000 -0.00000 -0.00000 -0.00000 2.08527 A47 2.20796 0.00000 0.00000 -0.00000 0.00000 2.20796 A48 2.11620 0.00000 0.00000 0.00000 0.00000 2.11620 A49 2.09149 0.00000 0.00000 -0.00000 0.00000 2.09149 A50 2.07549 -0.00000 -0.00000 0.00000 -0.00000 2.07549 A51 2.10840 -0.00000 0.00000 -0.00000 0.00000 2.10841 A52 2.09659 0.00000 0.00000 -0.00000 0.00000 2.09659 A53 2.07806 0.00000 -0.00000 0.00000 -0.00000 2.07806 A54 2.09106 0.00000 0.00000 0.00000 0.00000 2.09106 A55 2.10181 -0.00000 -0.00000 -0.00000 -0.00000 2.10181 A56 2.09028 0.00000 0.00000 -0.00000 0.00000 2.09028 A57 2.09400 -0.00000 -0.00000 0.00000 -0.00000 2.09400 A58 2.09695 -0.00000 0.00000 -0.00000 0.00000 2.09695 A59 2.09222 0.00000 -0.00000 -0.00000 -0.00000 2.09222 A60 2.09169 0.00000 0.00000 0.00000 0.00000 2.09169 A61 2.09049 0.00000 0.00000 -0.00000 0.00000 2.09049 A62 2.10100 -0.00000 -0.00000 -0.00000 -0.00000 2.10100 A63 2.10747 -0.00000 0.00000 -0.00000 0.00000 2.10747 A64 2.08015 0.00000 0.00000 -0.00000 0.00000 2.08015 A65 2.09555 0.00000 -0.00000 0.00000 -0.00000 2.09555 A66 2.10181 -0.00000 -0.00000 0.00000 -0.00000 2.10180 A67 2.13590 0.00000 0.00000 -0.00000 0.00000 2.13590 A68 2.04547 -0.00000 -0.00000 0.00000 -0.00000 2.04547 A69 2.08975 0.00000 0.00000 -0.00000 0.00000 2.08975 A70 2.08893 0.00000 0.00000 -0.00000 0.00000 2.08893 A71 2.10449 -0.00000 -0.00000 0.00000 -0.00000 2.10449 A72 2.07042 0.00000 0.00000 -0.00000 0.00000 2.07042 A73 2.07429 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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 0.000023 0.000004 NO Predicted change in Energy=-2.306832D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901154 8.086278 6.690733 2 9 0 -1.728367 11.014386 3.034130 3 9 0 2.309227 9.219936 -0.088459 4 8 0 1.183022 8.321557 4.465789 5 7 0 1.082109 11.276530 4.991511 6 7 0 2.353306 11.065659 5.388070 7 7 0 2.189124 12.999831 4.228908 8 7 0 -0.473192 7.322541 6.508631 9 7 0 3.562764 4.013008 12.045128 10 6 0 2.973056 12.125779 4.907897 11 6 0 1.006476 12.426893 4.299480 12 6 0 0.044190 10.308588 5.234526 13 6 0 0.064048 9.132851 4.228537 14 6 0 -1.251571 8.307421 4.386445 15 6 0 -1.243543 7.077584 3.477986 16 6 0 -1.419511 7.883123 5.814511 17 6 0 -2.169793 7.365891 8.062212 18 6 0 -0.873571 7.026029 7.791395 19 6 0 2.812866 4.525984 11.325767 20 6 0 0.072004 6.389153 8.713281 21 6 0 -0.186742 6.321731 10.085612 22 6 0 0.705713 5.710468 10.944436 23 6 0 1.886742 5.156831 10.440908 24 6 0 2.159073 5.225037 9.072421 25 6 0 1.257291 5.835959 8.221099 26 6 0 0.181199 9.636755 2.802572 27 6 0 1.215626 9.197569 1.983109 28 6 0 1.303578 9.659255 0.682830 29 6 0 0.394438 10.553035 0.148336 30 6 0 -0.638784 11.002665 0.958325 31 6 0 -0.723226 10.538858 2.255420 32 1 0 4.028631 12.277104 5.059660 33 1 0 0.081392 12.794391 3.887264 34 1 0 1.035046 7.887698 5.321171 35 1 0 -2.084296 8.956779 4.115798 36 1 0 -2.728252 7.215767 8.969672 37 1 0 -1.085745 6.764805 10.490636 38 1 0 0.501030 5.664388 12.004122 39 1 0 3.072625 4.797720 8.685250 40 1 0 1.460745 5.884233 7.161741 41 1 0 1.945483 8.504561 2.369599 42 1 0 0.500678 10.889584 -0.871970 43 1 0 -1.373827 11.707992 0.599935 44 1 0 -0.910515 10.826677 5.195704 45 1 0 0.187958 9.910933 6.236565 46 1 0 -0.383989 6.452764 3.711914 47 1 0 -2.151523 6.493601 3.618079 48 1 0 -1.181198 7.376834 2.433268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829078 0.000000 3 F 8.625004 5.410432 0.000000 4 O 4.656847 4.216297 4.776672 0.000000 5 N 5.378797 3.434943 5.616181 3.003071 0.000000 6 N 6.179239 4.712082 5.779360 3.122541 1.348209 7 N 7.490962 4.551507 5.739485 4.791096 2.185591 8 N 2.551755 5.222771 7.406993 2.813233 4.511612 9 N 9.329701 12.578293 13.263008 9.037320 10.424295 10 C 7.348634 5.181657 5.817918 4.227504 2.074583 11 C 6.310990 3.328010 5.588894 4.112494 1.344604 12 C 3.966643 2.912362 5.886402 2.415820 1.439876 13 C 3.993764 2.859989 4.866710 1.402351 2.492777 14 C 2.842494 3.063291 5.791090 2.435926 3.824628 15 C 3.753249 3.991300 5.470957 2.900248 5.032948 16 C 1.733293 4.198895 7.108840 2.963857 4.295421 17 C 1.713126 6.227999 9.483277 5.008884 5.941142 18 C 2.539031 6.266517 8.776988 4.119177 5.452596 19 C 8.173693 11.466185 12.351979 8.007625 9.417441 20 C 3.976255 7.542339 9.512577 4.796846 6.225620 21 C 4.691147 8.609356 10.869276 6.120291 7.218718 22 C 6.062009 9.830016 11.688130 7.001319 8.158433 23 C 6.750513 10.111396 11.294019 6.797996 8.233716 24 C 6.282120 9.224408 9.995173 5.635794 7.377957 25 C 4.969771 7.914222 9.033638 4.504005 6.329355 26 C 5.198334 2.365994 3.613904 2.345140 2.879576 27 C 6.351737 3.615600 2.342618 2.632899 3.659288 28 C 7.499928 4.069114 1.341349 4.014318 4.607533 29 C 7.729733 3.612056 2.345132 4.923592 4.944965 30 C 6.817927 2.344418 3.600646 4.775942 4.393526 31 C 5.516386 1.357507 4.053282 3.665506 3.359998 32 H 8.261074 6.232194 6.229426 4.908821 3.112520 33 H 6.238697 2.677962 5.791921 4.642685 2.127133 34 H 4.172386 4.758486 5.715110 0.970468 3.405155 35 H 2.838190 2.351688 6.086713 3.346844 4.021722 36 H 2.445659 7.117579 10.556639 6.066778 6.843567 37 H 4.413759 8.606473 11.378521 6.623410 7.436103 38 H 6.758144 10.679581 12.733499 8.021977 9.000583 39 H 7.104840 9.676343 9.854782 5.813078 7.718862 40 H 4.908871 7.316152 8.025723 3.644974 5.824958 41 H 6.506692 4.498666 2.585754 2.238046 3.911988 42 H 8.753597 4.499093 2.583111 5.962552 5.904930 43 H 7.248956 2.555797 4.497688 5.740231 5.050122 44 H 3.702370 2.318731 6.393022 3.345339 2.052953 45 H 3.616387 3.891722 6.706951 2.579131 2.052930 46 H 4.228221 4.803660 5.417886 2.552693 5.201494 47 H 3.541154 4.577943 6.408558 3.896053 5.934569 48 H 4.646242 3.727226 4.683930 3.257787 5.184091 6 7 8 9 10 6 N 0.000000 7 N 2.260892 0.000000 8 N 4.822414 6.672082 0.000000 9 N 9.773387 11.989294 7.608861 0.000000 10 C 1.318526 1.356297 6.124546 10.821501 0.000000 11 C 2.202711 1.316014 5.755360 11.718495 2.080451 12 C 2.434902 3.585358 3.287477 9.919626 3.462243 13 C 3.212626 4.412423 2.960519 9.977620 4.228650 14 C 4.648254 5.820817 2.465671 10.013752 5.718326 15 C 5.700042 6.886225 3.136599 10.290196 6.731168 16 C 4.954244 6.458876 1.300604 8.866873 6.173874 17 C 6.426332 8.089230 2.300858 7.743879 7.684734 18 C 5.701519 7.599850 1.376120 6.844970 7.008463 19 C 8.845043 11.070706 6.467126 1.158867 9.948447 20 C 6.175037 8.263949 2.455389 5.378910 7.470337 21 C 7.143081 9.194712 3.725382 4.819616 8.395239 22 C 7.890870 10.021658 4.864665 3.500805 9.095980 23 C 7.788652 10.009646 5.071725 2.586678 8.964403 24 C 6.908331 9.160128 4.231000 3.503762 8.100992 25 C 6.047897 8.253905 2.852551 4.823023 7.313207 26 C 3.666690 4.168510 4.417995 11.335182 4.292098 27 C 4.046954 4.522003 5.181523 11.559972 4.496372 28 C 5.021870 4.951597 6.523580 12.887429 5.169342 29 C 5.617362 5.085153 7.186252 13.940728 5.637040 30 C 5.345953 4.762610 6.661578 13.763194 5.468629 31 C 4.422223 4.293346 5.338259 12.521773 4.818346 32 H 2.093362 2.143891 6.849351 10.830932 1.077111 33 H 3.225294 2.145101 6.092640 12.481321 3.138543 34 H 3.441181 5.353395 2.001061 8.161751 4.678463 35 H 5.075270 5.883977 3.315424 10.918079 6.020531 36 H 7.312439 8.950465 3.339673 7.700193 8.550505 37 H 7.507370 9.423882 4.067267 5.621163 8.739616 38 H 8.739382 10.821845 5.822285 3.478930 9.910443 39 H 7.118699 9.376256 4.866746 3.484937 8.244923 40 H 5.548851 7.730703 2.497078 5.636261 6.806159 41 H 3.979536 4.870713 4.937483 10.789138 4.540054 42 H 6.530799 5.772603 8.255027 14.950421 6.406848 43 H 6.101668 5.247182 7.413232 14.648384 6.134206 44 H 3.278208 3.907052 3.767492 10.646639 4.105195 45 H 2.596549 4.192450 2.685314 8.939476 3.798377 46 H 5.619706 7.053530 2.930204 9.537910 6.699495 47 H 6.658083 7.845085 3.443723 10.479579 7.723107 48 H 5.901780 6.797168 4.136762 11.234249 6.777470 11 12 13 14 15 11 C 0.000000 12 C 2.507493 0.000000 13 C 3.426939 1.547503 0.000000 14 C 4.698552 2.530397 1.561129 0.000000 15 C 5.861104 3.896547 2.548969 1.529006 0.000000 16 C 5.369038 2.891658 2.505610 1.499202 2.477742 17 C 7.061202 4.642951 4.775903 3.903956 4.685743 18 C 6.700551 4.260875 4.244029 3.657668 4.329553 19 C 10.726421 8.843489 8.896622 8.886681 9.195259 20 C 7.537187 5.240657 5.257458 4.914582 5.441775 21 C 8.495652 6.283422 6.501585 6.128404 6.734156 22 C 9.452844 7.360936 7.564901 7.319998 7.836867 23 C 9.557500 7.552616 7.597664 7.512107 7.872119 24 C 8.716431 6.711532 6.566837 6.564446 6.804956 25 C 7.673487 5.513224 5.313555 5.206446 5.503901 26 C 3.272107 2.526763 1.516911 2.515673 3.005899 27 C 3.979680 3.630198 2.524335 3.557449 3.574423 28 C 4.563797 4.767141 3.792832 4.698191 4.578837 29 C 4.595425 5.104092 4.332911 5.070867 5.084123 30 C 3.987308 4.385670 3.832032 4.403618 4.703263 31 C 3.276389 3.084967 2.547518 3.130451 3.707534 32 H 3.119893 4.447628 5.127866 6.640191 7.571824 33 H 1.077384 2.827669 3.677450 4.707321 5.882587 34 H 4.652844 2.617253 1.920180 2.505693 3.040655 35 H 4.650624 2.758514 2.158494 1.090114 2.155236 36 H 7.931880 5.585991 5.826706 4.937435 5.690524 37 H 8.646794 6.439087 6.792904 6.298279 7.021395 38 H 10.263939 8.222209 8.525309 8.251438 8.816782 39 H 9.039260 7.172766 6.907038 7.035368 7.137415 40 H 7.155787 5.029483 4.594340 4.575015 4.723062 41 H 4.471114 3.882941 2.718491 3.785192 3.665333 42 H 5.418768 6.151035 5.412202 6.114643 6.041172 43 H 4.457499 5.044655 4.676066 5.090824 5.453515 44 H 2.653067 1.086915 2.180420 2.667933 4.137288 45 H 3.279073 1.087603 2.157068 2.840148 4.205571 46 H 6.161887 4.167622 2.765955 2.155793 1.088097 47 H 6.755829 4.689157 3.499580 2.165697 1.088619 48 H 5.811347 4.236013 2.803074 2.164681 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.425409 0.000000 18 C 2.222775 1.367128 0.000000 19 C 7.717340 6.598694 5.686109 0.000000 20 C 3.586005 2.530527 1.466151 4.220048 0.000000 21 C 4.711684 3.019423 2.496238 3.709493 1.398137 22 C 5.962645 4.395017 3.763842 2.447143 2.416661 23 C 6.306149 5.195539 4.258304 1.427813 2.792237 24 C 5.521382 4.933849 3.752537 2.448201 2.416610 25 C 4.140992 3.756441 2.478203 3.711443 1.397559 26 C 3.835267 6.192559 5.728593 10.280588 6.745022 27 C 4.832324 7.195248 6.543432 10.566936 7.381753 28 C 6.074867 8.472255 7.887049 11.912201 8.757767 29 C 6.521072 8.908568 8.512577 12.927068 9.528911 30 C 5.824399 8.126212 7.909463 12.702171 9.051467 31 C 4.494982 6.773411 6.558169 11.442455 7.717280 32 H 7.039823 8.459065 7.685555 10.041018 7.979462 33 H 5.485211 7.208788 7.030518 11.452459 8.019825 34 H 2.503648 4.249304 3.238410 7.107527 3.831383 35 H 2.116673 4.255869 4.324773 9.777413 5.690271 36 H 3.480403 1.076056 2.205488 6.594703 2.930949 37 H 4.819562 2.726483 2.720140 4.572628 2.154179 38 H 6.850003 5.056389 4.635803 2.664716 3.396908 39 H 6.159556 5.870829 4.619178 2.667142 3.396641 40 H 3.755857 4.023303 2.673798 4.583905 2.142620 41 H 4.855593 7.116031 6.287208 9.838413 6.944578 42 H 7.578585 9.968321 9.584858 13.950857 10.597862 43 H 6.467111 8.670236 8.595821 13.570303 9.808510 44 H 3.050657 4.666871 4.602597 9.546726 5.747201 45 H 2.621851 3.920359 3.444853 7.860521 4.307030 46 H 2.745751 4.790406 4.148553 8.479571 5.022514 47 H 2.700172 4.528967 4.396954 9.376840 5.560222 48 H 3.427233 5.715107 5.378403 10.156596 6.479552 21 22 23 24 25 21 C 0.000000 22 C 1.381194 0.000000 23 C 2.404696 1.398172 0.000000 24 C 2.780672 2.419160 1.396986 0.000000 25 C 2.407823 2.781465 2.405197 1.382456 0.000000 26 C 8.010457 9.054324 9.017913 7.917464 6.705554 27 C 8.711350 9.629395 9.397463 8.181042 7.086231 28 C 10.088232 11.011399 10.762526 9.527822 8.452528 29 C 10.816245 11.836516 11.716783 10.542333 9.389612 30 C 10.267563 11.381451 11.422409 10.346378 9.112510 31 C 8.909763 10.042619 10.138064 9.111303 7.850415 32 H 8.859799 9.423007 9.178442 8.326413 7.691772 33 H 8.965865 10.018753 10.224571 9.407323 8.281584 34 H 5.161872 6.039031 5.864702 4.735512 3.559299 35 H 6.795798 8.059341 8.379485 7.516661 6.144853 36 H 2.916144 4.237656 5.263262 5.278210 4.283548 37 H 1.081002 2.127647 3.379901 3.861484 3.391662 38 H 2.141451 1.080256 2.149756 3.396616 3.861687 39 H 3.860971 3.396955 2.148863 1.080315 2.142152 40 H 3.384470 3.861223 3.385782 2.138434 1.079798 41 H 8.297468 9.103395 8.738236 7.465167 6.468005 42 H 11.891443 12.903206 12.758010 11.564094 10.430507 43 H 10.972650 12.136865 12.263514 11.238021 9.974252 44 H 6.688018 7.863568 8.214863 7.471926 6.225726 45 H 5.276167 6.330562 6.569920 5.821082 4.656958 46 H 6.378095 7.351723 7.219073 6.058838 4.838078 47 H 6.761574 7.902696 8.040245 7.066848 5.765440 48 H 7.788489 8.875651 8.857932 7.737312 6.466801 26 27 28 29 30 26 C 0.000000 27 C 1.390843 0.000000 28 C 2.398656 1.382612 0.000000 29 C 2.816027 2.424465 1.382412 0.000000 30 C 2.437074 2.783414 2.377692 1.387731 0.000000 31 C 1.389658 2.373258 2.711950 2.385199 1.380110 32 H 5.183495 5.182827 5.782360 6.348297 6.342705 33 H 3.340237 4.224857 4.646634 4.370498 3.508222 34 H 3.183016 3.590407 4.972396 5.854282 5.615973 35 H 2.705438 3.936474 4.874057 4.942965 4.030483 36 H 7.235966 8.264004 9.534046 9.935014 9.104293 37 H 8.304190 9.142902 10.501417 11.113271 10.441465 38 H 10.027487 10.649634 12.032235 12.824581 12.320958 39 H 8.147545 8.229569 9.529048 10.638385 10.582120 40 H 5.892454 6.152764 7.500118 8.492501 8.311964 41 H 2.140567 1.078112 2.142557 3.396468 3.861432 42 H 3.895370 3.394929 2.139103 1.079619 2.158967 43 H 3.399962 3.862727 3.372343 2.159775 1.079916 44 H 2.887011 4.182730 5.160534 5.220507 4.249728 45 H 3.444928 4.433608 5.670267 6.125476 5.453000 46 H 3.359187 3.616834 4.722797 5.487919 5.324357 47 H 3.998257 4.617603 5.529446 5.916083 5.449250 48 H 2.664536 3.043433 3.800998 4.218032 3.951749 31 32 33 34 35 31 C 0.000000 32 H 5.784929 0.000000 33 H 2.897888 4.150035 0.000000 34 H 4.418031 5.319476 5.200113 0.000000 35 H 2.795799 7.020207 4.412448 3.510863 0.000000 36 H 7.755271 9.303805 8.052702 5.284455 5.196720 37 H 9.066073 9.275655 9.017906 5.699299 6.814721 38 H 10.967973 10.217511 10.811864 7.063293 8.930252 39 H 9.418697 8.366602 9.793614 5.001671 8.048075 40 H 7.106845 7.202887 7.770141 2.753686 5.593356 41 H 3.357589 5.080159 4.917395 3.149792 4.415068 42 H 3.376613 7.039595 5.143384 6.903033 5.941014 43 H 2.128565 7.028484 3.755590 6.533559 4.520535 44 H 2.960267 5.149506 2.562770 3.526833 2.457738 45 H 4.132077 4.662042 3.720873 2.376760 3.251339 46 H 4.351163 7.430382 6.361097 2.581164 3.053565 47 H 4.501219 8.586115 6.690166 3.872758 2.513860 48 H 3.199963 7.619245 5.749622 3.675963 2.478451 36 37 38 39 40 36 H 0.000000 37 H 2.283534 0.000000 38 H 4.694989 2.453449 0.000000 39 H 6.291106 4.941749 4.287088 0.000000 40 H 4.752819 4.282704 4.941461 2.469767 0.000000 41 H 8.189367 8.841172 10.147761 7.409356 5.483221 42 H 10.990033 12.191774 13.895913 11.621797 9.513978 43 H 9.595158 11.060925 13.042075 11.528015 9.219993 44 H 5.530432 6.675764 8.660037 8.024379 5.823738 45 H 4.820589 5.442202 7.169091 6.360999 4.323222 46 H 5.807044 6.822090 8.376486 6.278648 3.953173 47 H 5.430809 6.959991 8.834554 7.472882 5.096798 48 H 6.718921 8.081143 9.867300 7.989626 5.618379 41 42 43 44 45 41 H 0.000000 42 H 4.275929 0.000000 43 H 4.940800 2.519933 0.000000 44 H 4.640669 6.229934 4.702389 0.000000 45 H 4.474394 7.182397 6.118840 1.768791 0.000000 46 H 3.382029 6.440497 6.187214 4.648653 4.319714 47 H 4.731609 6.820511 6.074857 4.775411 4.899776 48 H 3.324448 5.108103 4.707138 4.427836 4.770883 46 47 48 46 H 0.000000 47 H 1.770494 0.000000 48 H 1.767593 1.767883 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393422 0.0703519 0.0656439 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.7055553117 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.6657327641 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65150.chk" B after Tr= -0.000014 -0.000007 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2778 840. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 2986 2432. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54787844 A.U. after 4 cycles NFock= 4 Conv=0.29D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000325 0.000000545 -0.000000613 2 9 0.000000983 0.000001049 0.000000253 3 9 0.000001017 0.000000760 0.000000450 4 8 0.000000100 -0.000000023 0.000000091 5 7 0.000000738 0.000000050 0.000000696 6 7 0.000000705 -0.000000510 0.000000922 7 7 0.000001176 -0.000000134 0.000001259 8 7 -0.000000476 -0.000000073 -0.000000261 9 7 -0.000002069 -0.000002317 -0.000000491 10 6 0.000001015 -0.000000625 0.000001240 11 6 0.000001044 0.000000048 0.000000954 12 6 0.000000459 0.000000093 0.000000351 13 6 0.000000337 0.000000425 0.000000119 14 6 0.000000138 0.000000645 -0.000000312 15 6 -0.000000065 0.000000823 -0.000000564 16 6 -0.000000250 0.000000366 -0.000000426 17 6 -0.000000553 0.000000016 -0.000000658 18 6 -0.000000684 -0.000000257 -0.000000498 19 6 -0.000001861 -0.000001933 -0.000000521 20 6 -0.000001050 -0.000000640 -0.000000594 21 6 -0.000001230 -0.000000894 -0.000000632 22 6 -0.000001554 -0.000001301 -0.000000548 23 6 -0.000001606 -0.000001493 -0.000000552 24 6 -0.000001404 -0.000001242 -0.000000575 25 6 -0.000001094 -0.000000871 -0.000000413 26 6 0.000000710 0.000000610 0.000000199 27 6 0.000000679 0.000000565 0.000000300 28 6 0.000000972 0.000000856 0.000000408 29 6 0.000001318 0.000001169 0.000000470 30 6 0.000001289 0.000001251 0.000000425 31 6 0.000000982 0.000000985 0.000000285 32 1 0.000001021 -0.000000815 0.000001411 33 1 0.000001360 0.000000416 0.000000950 34 1 -0.000000134 -0.000000129 -0.000000056 35 1 0.000000303 0.000000898 -0.000000267 36 1 -0.000000855 -0.000000048 -0.000000742 37 1 -0.000001192 -0.000000763 -0.000000604 38 1 -0.000001685 -0.000001509 -0.000000609 39 1 -0.000001417 -0.000001416 -0.000000413 40 1 -0.000000918 -0.000000675 -0.000000404 41 1 0.000000453 0.000000310 0.000000241 42 1 0.000001542 0.000001386 0.000000559 43 1 0.000001516 0.000001520 0.000000462 44 1 0.000000634 0.000000356 0.000000329 45 1 0.000000219 -0.000000131 0.000000276 46 1 -0.000000247 0.000000570 -0.000000576 47 1 -0.000000226 0.000001037 -0.000000831 48 1 0.000000186 0.000001050 -0.000000487 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002317 RMS 0.000000860 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 0.000000029 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 96 DE= -6.00D-11 DEPred=-2.31D-11 R= 2.60D+00 Trust test= 2.60D+00 RLast= 6.60D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 0 1 1 -1 0 0 Eigenvalues --- 0.00157 0.00213 0.00292 0.00356 0.00691 Eigenvalues --- 0.00859 0.01136 0.01369 0.01698 0.01766 Eigenvalues --- 0.01832 0.01869 0.01941 0.02113 0.02126 Eigenvalues --- 0.02183 0.02193 0.02221 0.02230 0.02237 Eigenvalues --- 0.02247 0.02257 0.02268 0.02281 0.02293 Eigenvalues --- 0.02308 0.02315 0.02319 0.02334 0.02398 Eigenvalues --- 0.02502 0.02590 0.02657 0.03777 0.04562 Eigenvalues --- 0.04866 0.05008 0.05389 0.05452 0.05596 Eigenvalues --- 0.05707 0.06008 0.06416 0.06733 0.07211 Eigenvalues --- 0.07598 0.08139 0.08300 0.09529 0.12789 Eigenvalues --- 0.15346 0.15534 0.15893 0.15921 0.15997 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16019 Eigenvalues --- 0.16032 0.16149 0.16214 0.16698 0.17146 Eigenvalues --- 0.19031 0.19620 0.21006 0.22062 0.22197 Eigenvalues --- 0.22720 0.23016 0.23077 0.23781 0.24081 Eigenvalues --- 0.24482 0.24640 0.24888 0.25004 0.25007 Eigenvalues --- 0.25588 0.25742 0.25990 0.26321 0.27392 Eigenvalues --- 0.29675 0.29791 0.30689 0.30952 0.32513 Eigenvalues --- 0.33749 0.34583 0.34793 0.34992 0.35050 Eigenvalues --- 0.35135 0.35308 0.35508 0.35885 0.35953 Eigenvalues --- 0.35992 0.36018 0.36036 0.36067 0.36186 Eigenvalues --- 0.36499 0.36556 0.36686 0.37347 0.38292 Eigenvalues --- 0.39235 0.41411 0.41578 0.42906 0.43044 Eigenvalues --- 0.43442 0.44210 0.46137 0.46494 0.47213 Eigenvalues --- 0.47263 0.47532 0.47978 0.48341 0.48546 Eigenvalues --- 0.48841 0.50047 0.50953 0.52354 0.52863 Eigenvalues --- 0.53069 0.53748 0.54851 0.56121 0.60849 Eigenvalues --- 0.64629 0.68603 1.29223 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 96 95 94 93 92 91 90 89 88 87 RFO step: Lambda=-1.58278605D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.57169176D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003662 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27545 -0.00000 0.00000 -0.00000 -0.00000 3.27545 R2 3.23734 0.00000 0.00000 0.00000 0.00000 3.23734 R3 2.56532 -0.00000 0.00000 0.00000 0.00000 2.56532 R4 2.53478 0.00000 0.00000 -0.00000 -0.00000 2.53478 R5 2.65006 0.00000 0.00000 -0.00000 -0.00000 2.65006 R6 1.83392 -0.00000 0.00000 -0.00000 -0.00000 1.83392 R7 2.54774 0.00000 0.00000 0.00000 0.00000 2.54775 R8 2.54093 -0.00000 0.00000 -0.00000 -0.00000 2.54093 R9 2.72097 -0.00000 0.00000 -0.00000 -0.00000 2.72097 R10 2.49165 -0.00000 0.00000 -0.00000 -0.00000 2.49165 R11 2.56303 0.00000 0.00000 0.00000 0.00000 2.56303 R12 2.48691 -0.00000 0.00000 -0.00000 -0.00000 2.48691 R13 2.45779 0.00000 0.00000 0.00000 0.00000 2.45779 R14 2.60049 -0.00000 0.00000 -0.00000 -0.00000 2.60049 R15 2.18994 0.00000 0.00000 0.00000 0.00000 2.18994 R16 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R17 2.03596 -0.00000 0.00000 -0.00000 -0.00000 2.03596 R18 2.92436 -0.00000 0.00000 -0.00000 -0.00000 2.92436 R19 2.05397 -0.00000 0.00000 -0.00000 -0.00000 2.05397 R20 2.05527 -0.00000 0.00000 0.00000 0.00000 2.05527 R21 2.95011 -0.00000 0.00000 0.00000 0.00000 2.95011 R22 2.86655 -0.00000 0.00000 -0.00000 -0.00000 2.86655 R23 2.88940 0.00000 0.00000 -0.00000 -0.00000 2.88940 R24 2.83308 0.00000 0.00000 -0.00000 -0.00000 2.83308 R25 2.06002 0.00000 0.00000 -0.00000 -0.00000 2.06002 R26 2.05621 0.00000 0.00000 -0.00000 -0.00000 2.05621 R27 2.05719 -0.00000 0.00000 -0.00000 -0.00000 2.05719 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58350 -0.00000 0.00000 -0.00000 -0.00000 2.58350 R30 2.03345 0.00000 0.00000 0.00000 0.00000 2.03345 R31 2.77062 -0.00000 0.00000 -0.00000 -0.00000 2.77062 R32 2.69818 0.00000 0.00000 0.00000 0.00000 2.69818 R33 2.64210 -0.00000 0.00000 -0.00000 -0.00000 2.64210 R34 2.64100 -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 0.000037 0.000004 NO Predicted change in Energy=-1.194823D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901143 8.086291 6.690734 2 9 0 -1.728374 11.014374 3.034126 3 9 0 2.309244 9.219956 -0.088451 4 8 0 1.183029 8.321564 4.465792 5 7 0 1.082093 11.276539 4.991514 6 7 0 2.353292 11.065678 5.388072 7 7 0 2.189093 12.999850 4.228913 8 7 0 -0.473188 7.322532 6.508626 9 7 0 3.562749 4.012978 12.045125 10 6 0 2.973033 12.125804 4.907900 11 6 0 1.006450 12.426902 4.299484 12 6 0 0.044182 10.308588 5.234527 13 6 0 0.064051 9.132851 4.228538 14 6 0 -1.251563 8.307412 4.386440 15 6 0 -1.243523 7.077574 3.477985 16 6 0 -1.419505 7.883118 5.814507 17 6 0 -2.169783 7.365906 8.062214 18 6 0 -0.873565 7.026031 7.791393 19 6 0 2.812854 4.525961 11.325764 20 6 0 0.072007 6.389151 8.713279 21 6 0 -0.186710 6.321787 10.085618 22 6 0 0.705741 5.710518 10.944442 23 6 0 1.886736 5.156815 10.440905 24 6 0 2.159037 5.224964 9.072410 25 6 0 1.257261 5.835894 8.221088 26 6 0 0.181203 9.636756 2.802573 27 6 0 1.215636 9.197579 1.983113 28 6 0 1.303589 9.659267 0.682835 29 6 0 0.394444 10.553040 0.148339 30 6 0 -0.638784 11.002662 0.958324 31 6 0 -0.723226 10.538853 2.255419 32 1 0 4.028606 12.277137 5.059663 33 1 0 0.081363 12.794392 3.887268 34 1 0 1.035053 7.887701 5.321172 35 1 0 -2.084292 8.956764 4.115788 36 1 0 -2.728239 7.215786 8.969677 37 1 0 -1.085684 6.764915 10.490647 38 1 0 0.501082 5.664483 12.004135 39 1 0 3.072564 4.797598 8.685233 40 1 0 1.460692 5.884125 7.161724 41 1 0 1.945497 8.504576 2.369606 42 1 0 0.500685 10.889591 -0.871967 43 1 0 -1.373831 11.707984 0.599932 44 1 0 -0.910528 10.826668 5.195703 45 1 0 0.187952 9.910934 6.236566 46 1 0 -0.383968 6.452757 3.711922 47 1 0 -2.151502 6.493587 3.618071 48 1 0 -1.181169 7.376821 2.433267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829062 0.000000 3 F 8.625004 5.410432 0.000000 4 O 4.656843 4.216297 4.776673 0.000000 5 N 5.378774 3.434941 5.616180 3.003073 0.000000 6 N 6.179220 4.712079 5.779354 3.122543 1.348209 7 N 7.490937 4.551502 5.739483 4.791099 2.185591 8 N 2.551755 5.222771 7.406995 2.813235 4.511619 9 N 9.329699 12.578300 13.263015 9.037326 10.424318 10 C 7.348613 5.181653 5.817911 4.227506 2.074583 11 C 6.310964 3.328006 5.588895 4.112497 1.344604 12 C 3.966622 2.912362 5.886401 2.415820 1.439876 13 C 3.993755 2.859988 4.866710 1.402351 2.492778 14 C 2.842495 3.063289 5.791091 2.435926 3.824628 15 C 3.753262 3.991301 5.470961 2.900246 5.032948 16 C 1.733293 4.198891 7.108842 2.963857 4.295419 17 C 1.713126 6.227988 9.483277 5.008880 5.941124 18 C 2.539030 6.266512 8.776989 4.119175 5.452591 19 C 8.173691 11.466191 12.351985 8.007631 9.417461 20 C 3.976254 7.542337 9.512578 4.796846 6.225623 21 C 4.691147 8.609335 10.869262 6.120272 7.218679 22 C 6.062008 9.830000 11.688119 7.001305 8.158406 23 C 6.750511 10.111399 11.294024 6.798000 8.233732 24 C 6.282117 9.224430 9.995194 5.635818 7.378013 25 C 4.969768 7.914243 9.033659 4.504033 6.329412 26 C 5.198327 2.365994 3.613904 2.345141 2.879575 27 C 6.351734 3.615600 2.342618 2.632900 3.659287 28 C 7.499926 4.069113 1.341349 4.014318 4.607531 29 C 7.729728 3.612056 2.345132 4.923592 4.944963 30 C 6.817919 2.344418 3.600646 4.775942 4.393524 31 C 5.516376 1.357507 4.053282 3.665506 3.359996 32 H 8.261054 6.232190 6.229417 4.908823 3.112520 33 H 6.238669 2.677960 5.791925 4.642688 2.127133 34 H 4.172383 4.758486 5.715111 0.970468 3.405159 35 H 2.838189 2.351686 6.086712 3.346844 4.021722 36 H 2.445660 7.117567 10.556638 6.066773 6.843546 37 H 4.413759 8.606431 11.378492 6.623374 7.436026 38 H 6.758144 10.679554 12.733479 8.021954 9.000533 39 H 7.104837 9.676379 9.854818 5.813120 7.718952 40 H 4.908866 7.316191 8.025762 3.645031 5.825056 41 H 6.506692 4.498666 2.585754 2.238046 3.911988 42 H 8.753592 4.499093 2.583111 5.962552 5.904927 43 H 7.248946 2.555797 4.497688 5.740231 5.050119 44 H 3.702343 2.318732 6.393022 3.345339 2.052952 45 H 3.616366 3.891723 6.706950 2.579130 2.052930 46 H 4.228230 4.803663 5.417898 2.552693 5.201497 47 H 3.541176 4.577941 6.408561 3.896053 5.934569 48 H 4.646255 3.727231 4.683929 3.257780 5.184090 6 7 8 9 10 6 N 0.000000 7 N 2.260892 0.000000 8 N 4.822424 6.672089 0.000000 9 N 9.773419 11.989327 7.608860 0.000000 10 C 1.318526 1.356297 6.124556 10.821538 0.000000 11 C 2.202711 1.316014 5.755365 11.718521 2.080451 12 C 2.434902 3.585358 3.287481 9.919640 3.462243 13 C 3.212625 4.412423 2.960521 9.977626 4.228649 14 C 4.648255 5.820816 2.465670 10.013751 5.718325 15 C 5.700042 6.886225 3.136591 10.290183 6.731168 16 C 4.954244 6.458873 1.300605 8.866872 6.173873 17 C 6.426317 8.089210 2.300859 7.743876 7.684717 18 C 5.701518 7.599846 1.376120 6.844969 7.008461 19 C 8.845071 11.070735 6.467125 1.158867 9.948480 20 C 6.175044 8.263954 2.455389 5.378909 7.470344 21 C 7.143042 9.194670 3.725377 4.819616 8.395198 22 C 7.890844 10.021628 4.864661 3.500805 9.095952 23 C 7.788675 10.009668 5.071725 2.586678 8.964429 24 C 6.908402 9.160197 4.231004 3.503762 8.101069 25 C 6.047966 8.253971 2.852556 4.823023 7.313279 26 C 3.666686 4.168508 4.417996 11.335188 4.292094 27 C 4.046949 4.522001 5.181524 11.559978 4.496367 28 C 5.021864 4.951594 6.523581 12.887436 5.169335 29 C 5.617356 5.085147 7.186253 13.940735 5.637032 30 C 5.345948 4.762604 6.661579 13.763201 5.468621 31 C 4.422219 4.293342 5.338259 12.521780 4.818340 32 H 2.093362 2.143891 6.849362 10.830975 1.077111 33 H 3.225294 2.145101 6.092643 12.481342 3.138543 34 H 3.441186 5.353401 2.001064 8.161756 4.678469 35 H 5.075271 5.883975 3.315425 10.918080 6.020530 36 H 7.312422 8.950441 3.339673 7.700187 8.550485 37 H 7.507289 9.423794 4.067257 5.621164 8.739529 38 H 8.739329 10.821787 5.822280 3.478930 9.910386 39 H 7.118809 9.376366 4.866752 3.484937 8.245044 40 H 5.548970 7.730814 2.497087 5.636261 6.806280 41 H 3.979532 4.870713 4.937485 10.789144 4.540050 42 H 6.530792 5.772597 8.255028 14.950428 6.406839 43 H 6.101662 5.247175 7.413232 14.648392 6.134198 44 H 3.278208 3.907051 3.767493 10.646650 4.105195 45 H 2.596550 4.192450 2.685321 8.939491 3.798378 46 H 5.619707 7.053534 2.930192 9.537891 6.699499 47 H 6.658084 7.845084 3.443718 10.479566 7.723107 48 H 5.901775 6.797166 4.136755 11.234234 6.777466 11 12 13 14 15 11 C 0.000000 12 C 2.507492 0.000000 13 C 3.426940 1.547503 0.000000 14 C 4.698551 2.530397 1.561129 0.000000 15 C 5.861104 3.896547 2.548969 1.529006 0.000000 16 C 5.369034 2.891654 2.505608 1.499202 2.477743 17 C 7.061181 4.642934 4.775897 3.903956 4.685750 18 C 6.700544 4.260869 4.244026 3.657667 4.329552 19 C 10.726443 8.843500 8.896628 8.886680 9.195247 20 C 7.537188 5.240657 5.257458 4.914580 5.441769 21 C 8.495611 6.283389 6.501566 6.128397 6.734158 22 C 9.452815 7.360913 7.564887 7.319992 7.836865 23 C 9.557516 7.552625 7.597667 7.512105 7.872108 24 C 8.716489 6.711571 6.566860 6.564449 6.804937 25 C 7.673543 5.513266 5.313580 5.206450 5.503882 26 C 3.272107 2.526763 1.516911 2.515673 3.005901 27 C 3.979680 3.630198 2.524335 3.557450 3.574426 28 C 4.563797 4.767140 3.792832 4.698192 4.578840 29 C 4.595423 5.104092 4.332911 5.070867 5.084127 30 C 3.987305 4.385669 3.832032 4.403618 4.703267 31 C 3.276387 3.084967 2.547517 3.130451 3.707537 32 H 3.119893 4.447628 5.127865 6.640190 7.571823 33 H 1.077384 2.827669 3.677451 4.707319 5.882589 34 H 4.652849 2.617255 1.920181 2.505693 3.040650 35 H 4.650622 2.758515 2.158494 1.090113 2.155236 36 H 7.931855 5.585972 5.826699 4.937436 5.690533 37 H 8.646711 6.439023 6.792866 6.298266 7.021403 38 H 10.263886 8.222169 8.525285 8.251431 8.816785 39 H 9.039353 7.172829 6.907076 7.035374 7.137389 40 H 7.155884 5.029559 4.594389 4.575024 4.723031 41 H 4.471115 3.882941 2.718491 3.785194 3.665336 42 H 5.418766 6.151034 5.412202 6.114644 6.041177 43 H 4.457495 5.044655 4.676066 5.090824 5.453519 44 H 2.653066 1.086915 2.180419 2.667932 4.137288 45 H 3.279073 1.087603 2.157068 2.840149 4.205570 46 H 6.161891 4.167622 2.765957 2.155793 1.088097 47 H 6.755828 4.689157 3.499580 2.165697 1.088619 48 H 5.811347 4.236013 2.803072 2.164681 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.425409 0.000000 18 C 2.222774 1.367128 0.000000 19 C 7.717339 6.598691 5.686108 0.000000 20 C 3.586004 2.530526 1.466151 4.220047 0.000000 21 C 4.711680 3.019425 2.496237 3.709493 1.398137 22 C 5.962641 4.395018 3.763841 2.447143 2.416661 23 C 6.306149 5.195536 4.258303 1.427813 2.792236 24 C 5.521384 4.933843 3.752536 2.448201 2.416609 25 C 4.140994 3.756435 2.478202 3.711443 1.397559 26 C 3.835266 6.192554 5.728591 10.280594 6.745021 27 C 4.832324 7.195245 6.543432 10.566941 7.381754 28 C 6.074867 8.472252 7.887048 11.912206 8.757767 29 C 6.521071 8.908564 8.512575 12.927074 9.528911 30 C 5.824397 8.126205 7.909460 12.702177 9.051466 31 C 4.494980 6.773403 6.558165 11.442461 7.717279 32 H 7.039823 8.459051 7.685555 10.041056 7.979472 33 H 5.485205 7.208766 7.030510 11.452477 8.019825 34 H 2.503649 4.249301 3.238409 7.107531 3.831384 35 H 2.116673 4.255869 4.324773 9.777414 5.690271 36 H 3.480404 1.076056 2.205487 6.594696 2.930946 37 H 4.819554 2.726490 2.720138 4.572629 2.154179 38 H 6.849999 5.056391 4.635802 2.664716 3.396907 39 H 6.159560 5.870823 4.619177 2.667141 3.396641 40 H 3.755862 4.023295 2.673797 4.583905 2.142620 41 H 4.855595 7.116031 6.287208 9.838418 6.944579 42 H 7.578585 9.968317 9.584856 13.950862 10.597861 43 H 6.467108 8.670227 8.595817 13.570309 9.808509 44 H 3.050650 4.666850 4.602588 9.546735 5.747198 45 H 2.621848 3.920341 3.444847 7.860534 4.307030 46 H 2.745749 4.790409 4.148546 8.479553 5.022503 47 H 2.700175 4.528982 4.396957 9.376829 5.560220 48 H 3.427234 5.715114 5.378401 10.156581 6.479545 21 22 23 24 25 21 C 0.000000 22 C 1.381194 0.000000 23 C 2.404696 1.398172 0.000000 24 C 2.780673 2.419161 1.396987 0.000000 25 C 2.407824 2.781466 2.405197 1.382456 0.000000 26 C 8.010439 9.054310 9.017917 7.917487 6.705577 27 C 8.711334 9.629382 9.397467 8.181064 7.086253 28 C 10.088216 11.011386 10.762530 9.527843 8.452549 29 C 10.816227 11.836502 11.716787 10.542354 9.389633 30 C 10.267544 11.381437 11.422413 10.346400 9.112531 31 C 8.909743 10.042604 10.138068 9.111324 7.850437 32 H 8.859758 9.422980 9.178472 8.326498 7.691851 33 H 8.965825 10.018724 10.224583 9.407373 8.281632 34 H 5.161854 6.039018 5.864705 4.735535 3.559326 35 H 6.795792 8.059337 8.379485 7.516666 6.144859 36 H 2.916150 4.237658 5.263256 5.278200 4.283538 37 H 1.081002 2.127648 3.379902 3.861484 3.391662 38 H 2.141451 1.080256 2.149756 3.396617 3.861688 39 H 3.860971 3.396955 2.148863 1.080315 2.142152 40 H 3.384470 3.861224 3.385783 2.138434 1.079798 41 H 8.297453 9.103383 8.738240 7.465189 6.468028 42 H 11.891426 12.903192 12.758014 11.564115 10.430528 43 H 10.972631 12.136849 12.263517 11.238042 9.974272 44 H 6.687985 7.863544 8.214868 7.471959 6.225760 45 H 5.276130 6.330537 6.569930 5.821125 4.657005 46 H 6.378093 7.351717 7.219057 6.058811 4.838051 47 H 6.761589 7.902705 8.040235 7.066821 5.765413 48 H 7.788487 8.875647 8.857920 7.737292 6.466783 26 27 28 29 30 26 C 0.000000 27 C 1.390842 0.000000 28 C 2.398655 1.382612 0.000000 29 C 2.816027 2.424465 1.382412 0.000000 30 C 2.437074 2.783414 2.377692 1.387731 0.000000 31 C 1.389658 2.373258 2.711950 2.385199 1.380110 32 H 5.183490 5.182821 5.782351 6.348287 6.342696 33 H 3.340239 4.224861 4.646638 4.370500 3.508223 34 H 3.183017 3.590408 4.972397 5.854282 5.615973 35 H 2.705437 3.936473 4.874056 4.942963 4.030480 36 H 7.235960 8.264001 9.534043 9.935010 9.104286 37 H 8.304153 9.142869 10.501385 11.113236 10.441427 38 H 10.027463 10.649612 12.032213 12.824557 12.320933 39 H 8.147583 8.229606 9.529085 10.638421 10.582157 40 H 5.892498 6.152807 7.500159 8.492539 8.312003 41 H 2.140566 1.078112 2.142557 3.396468 3.861432 42 H 3.895370 3.394929 2.139103 1.079619 2.158967 43 H 3.399962 3.862728 3.372343 2.159775 1.079916 44 H 2.887011 4.182730 5.160534 5.220508 4.249729 45 H 3.444928 4.433607 5.670266 6.125476 5.452999 46 H 3.359194 3.616844 4.722809 5.487930 5.324366 47 H 3.998257 4.617605 5.529448 5.916084 5.449250 48 H 2.664536 3.043431 3.800999 4.218035 3.951754 31 32 33 34 35 31 C 0.000000 32 H 5.784922 0.000000 33 H 2.897888 4.150035 0.000000 34 H 4.418031 5.319482 5.200118 0.000000 35 H 2.795797 7.020206 4.412446 3.510863 0.000000 36 H 7.755263 9.303786 8.052676 5.284451 5.196721 37 H 9.066034 9.275567 9.017827 5.699267 6.814708 38 H 10.967948 10.217451 10.811813 7.063272 8.930246 39 H 9.418734 8.366736 9.793695 5.001709 8.048084 40 H 7.106885 7.203017 7.770225 2.753746 5.593366 41 H 3.357589 5.080154 4.917399 3.149792 4.415068 42 H 3.376613 7.039583 5.143386 6.903033 5.941012 43 H 2.128565 7.028475 3.755590 6.533559 4.520532 44 H 2.960268 5.149506 2.562769 3.526834 2.457739 45 H 4.132077 4.662043 3.720873 2.376762 3.251343 46 H 4.351170 7.430385 6.361102 2.581158 3.053565 47 H 4.501219 8.586115 6.690165 3.872756 2.513858 48 H 3.199967 7.619239 5.749625 3.675954 2.478453 36 37 38 39 40 36 H 0.000000 37 H 2.283555 0.000000 38 H 4.694996 2.453451 0.000000 39 H 6.291093 4.941749 4.287088 0.000000 40 H 4.752805 4.282704 4.941461 2.469768 0.000000 41 H 8.189367 8.841142 10.147740 7.409394 5.483265 42 H 10.990029 12.191740 13.895890 11.621833 9.514015 43 H 9.595150 11.060886 13.042049 11.528051 9.220031 44 H 5.530409 6.675699 8.659997 8.024433 5.823801 45 H 4.820569 5.442131 7.169048 6.361066 4.323306 46 H 5.807048 6.822094 8.376484 6.278614 3.953131 47 H 5.430827 6.960021 8.834573 7.472842 5.096750 48 H 6.718930 8.081147 9.867299 7.989601 5.618352 41 42 43 44 45 41 H 0.000000 42 H 4.275929 0.000000 43 H 4.940800 2.519933 0.000000 44 H 4.640669 6.229935 4.702390 0.000000 45 H 4.474393 7.182396 6.118840 1.768791 0.000000 46 H 3.382039 6.440508 6.187223 4.648653 4.319712 47 H 4.731611 6.820512 6.074856 4.775409 4.899777 48 H 3.324444 5.108107 4.707144 4.427838 4.770881 46 47 48 46 H 0.000000 47 H 1.770494 0.000000 48 H 1.767592 1.767883 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393427 0.0703518 0.0656439 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.7056911876 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.6658686350 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65150.chk" B after Tr= 0.000023 0.000011 -0.000016 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 1367 31. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3056 761. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54787844 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 -0.000000262 0.000000466 -0.000000509 2 9 0.000000953 0.000001076 0.000000265 3 9 0.000000989 0.000000765 0.000000473 4 8 0.000000136 0.000000050 0.000000054 5 7 0.000000723 -0.000000325 0.000000879 6 7 0.000000597 -0.000000438 0.000000804 7 7 0.000001577 -0.000000315 0.000001375 8 7 -0.000000468 0.000000064 -0.000000653 9 7 -0.000002253 -0.000002160 -0.000000670 10 6 0.000000854 -0.000000294 0.000001117 11 6 0.000001277 0.000000182 0.000000969 12 6 0.000000499 0.000000131 0.000000339 13 6 0.000000261 0.000000254 0.000000095 14 6 0.000000116 0.000000635 -0.000000277 15 6 -0.000000047 0.000000863 -0.000000547 16 6 -0.000000049 0.000000281 -0.000000308 17 6 -0.000000927 0.000000084 -0.000000595 18 6 -0.000000790 -0.000000152 -0.000000649 19 6 -0.000001593 -0.000002149 -0.000000267 20 6 -0.000001017 -0.000000709 -0.000000357 21 6 -0.000001262 -0.000000966 -0.000000440 22 6 -0.000001624 -0.000001309 -0.000000618 23 6 -0.000001670 -0.000001452 -0.000000506 24 6 -0.000001245 -0.000001279 -0.000000435 25 6 -0.000001044 -0.000000795 -0.000000621 26 6 0.000000648 0.000000638 0.000000316 27 6 0.000000747 0.000000545 0.000000233 28 6 0.000001019 0.000000840 0.000000360 29 6 0.000001300 0.000001178 0.000000473 30 6 0.000001314 0.000001263 0.000000364 31 6 0.000000956 0.000001032 0.000000265 32 1 0.000000922 -0.000000848 0.000001397 33 1 0.000001150 0.000000450 0.000000876 34 1 -0.000000152 -0.000000169 -0.000000000 35 1 0.000000306 0.000000915 -0.000000277 36 1 -0.000000850 -0.000000020 -0.000000778 37 1 -0.000001197 -0.000000841 -0.000000633 38 1 -0.000001704 -0.000001556 -0.000000618 39 1 -0.000001335 -0.000001388 -0.000000448 40 1 -0.000000884 -0.000000623 -0.000000467 41 1 0.000000477 0.000000274 0.000000245 42 1 0.000001535 0.000001383 0.000000570 43 1 0.000001527 0.000001515 0.000000464 44 1 0.000000562 0.000000399 0.000000337 45 1 0.000000240 -0.000000154 0.000000309 46 1 -0.000000245 0.000000570 -0.000000572 47 1 -0.000000229 0.000001021 -0.000000831 48 1 0.000000162 0.000001066 -0.000000504 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002253 RMS 0.000000863 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 0.000000076 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 97 DE= 6.09D-11 DEPred=-1.19D-11 R=-5.10D+00 Trust test=-5.10D+00 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 0 1 1 -1 0 0 Eigenvalues --- 0.00110 0.00181 0.00309 0.00373 0.00702 Eigenvalues --- 0.00867 0.01135 0.01367 0.01699 0.01779 Eigenvalues --- 0.01837 0.01872 0.01942 0.02113 0.02126 Eigenvalues --- 0.02183 0.02193 0.02222 0.02230 0.02236 Eigenvalues --- 0.02248 0.02257 0.02267 0.02281 0.02296 Eigenvalues --- 0.02308 0.02312 0.02320 0.02335 0.02398 Eigenvalues --- 0.02504 0.02590 0.02659 0.03789 0.04560 Eigenvalues --- 0.04971 0.05034 0.05399 0.05477 0.05596 Eigenvalues --- 0.05706 0.05999 0.06457 0.06752 0.07366 Eigenvalues --- 0.07718 0.08155 0.08396 0.09536 0.12792 Eigenvalues --- 0.15427 0.15592 0.15899 0.15925 0.15997 Eigenvalues --- 0.16000 0.16001 0.16003 0.16007 0.16020 Eigenvalues --- 0.16033 0.16149 0.16240 0.16706 0.17172 Eigenvalues --- 0.19042 0.19617 0.21037 0.22062 0.22256 Eigenvalues --- 0.22666 0.23009 0.23181 0.23803 0.24119 Eigenvalues --- 0.24489 0.24642 0.24905 0.25005 0.25007 Eigenvalues --- 0.25597 0.25841 0.26096 0.26364 0.27409 Eigenvalues --- 0.29704 0.29894 0.30701 0.30979 0.32535 Eigenvalues --- 0.33764 0.34614 0.34795 0.34992 0.35053 Eigenvalues --- 0.35135 0.35305 0.35515 0.35885 0.35952 Eigenvalues --- 0.35992 0.36021 0.36037 0.36083 0.36187 Eigenvalues --- 0.36501 0.36569 0.36677 0.37362 0.38319 Eigenvalues --- 0.39271 0.41437 0.41821 0.42936 0.43068 Eigenvalues --- 0.43485 0.44244 0.46132 0.46436 0.47261 Eigenvalues --- 0.47278 0.47529 0.48001 0.48317 0.48527 Eigenvalues --- 0.48834 0.50175 0.50953 0.52435 0.52860 Eigenvalues --- 0.53126 0.53750 0.54882 0.56167 0.60868 Eigenvalues --- 0.64829 0.68852 1.29407 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 97 96 95 94 93 92 91 90 89 88 RFO step: Lambda=-1.26021142D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.26114 0.73886 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002719 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27545 0.00000 0.00000 0.00000 0.00000 3.27545 R2 3.23734 -0.00000 -0.00000 0.00000 -0.00000 3.23734 R3 2.56532 0.00000 -0.00000 0.00000 -0.00000 2.56532 R4 2.53478 -0.00000 0.00000 0.00000 0.00000 2.53478 R5 2.65006 0.00000 0.00000 0.00000 0.00000 2.65006 R6 1.83392 0.00000 0.00000 -0.00000 0.00000 1.83392 R7 2.54775 -0.00000 -0.00000 0.00000 -0.00000 2.54775 R8 2.54093 0.00000 0.00000 -0.00000 0.00000 2.54093 R9 2.72097 0.00000 0.00000 0.00000 0.00000 2.72097 R10 2.49165 0.00000 0.00000 -0.00000 0.00000 2.49165 R11 2.56303 -0.00000 -0.00000 0.00000 -0.00000 2.56303 R12 2.48691 0.00000 0.00000 0.00000 0.00000 2.48691 R13 2.45779 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0.00000 0.00048 D98 -3.13370 -0.00000 0.00000 0.00000 0.00000 -3.13370 D99 3.13956 0.00000 0.00000 0.00000 0.00000 3.13957 D100 0.00539 -0.00000 0.00000 0.00000 0.00000 0.00539 D101 3.13400 -0.00000 -0.00000 -0.00000 -0.00000 3.13400 D102 -0.01415 -0.00000 -0.00000 -0.00000 -0.00000 -0.01415 D103 -0.00351 -0.00000 0.00000 -0.00000 0.00000 -0.00351 D104 3.13152 0.00000 0.00000 -0.00000 0.00000 3.13152 D105 0.03077 0.00000 0.00000 -0.00000 0.00000 0.03077 D106 -3.13430 0.00000 0.00000 0.00000 0.00000 -3.13430 D107 -3.11498 0.00000 -0.00000 -0.00000 -0.00000 -3.11498 D108 0.00313 0.00000 -0.00000 -0.00000 -0.00000 0.00313 D109 -3.14026 0.00000 -0.00000 0.00000 0.00000 -3.14026 D110 -0.00066 0.00000 -0.00000 0.00000 -0.00000 -0.00066 D111 0.00795 -0.00000 -0.00000 0.00000 -0.00000 0.00795 D112 -3.13564 -0.00000 -0.00000 0.00000 -0.00000 -3.13564 D113 -3.13826 -0.00000 -0.00000 -0.00000 -0.00000 -3.13826 D114 -0.00363 -0.00000 0.00000 -0.00000 0.00000 -0.00363 D115 0.00534 -0.00000 0.00000 0.00000 0.00000 0.00534 D116 3.13996 0.00000 0.00000 -0.00000 0.00000 3.13996 D117 -0.00564 -0.00000 -0.00000 -0.00000 -0.00000 -0.00564 D118 3.13151 -0.00000 0.00000 0.00000 0.00000 3.13151 D119 -3.14016 -0.00000 -0.00000 -0.00000 -0.00000 -3.14016 D120 -0.00302 -0.00000 0.00000 0.00000 0.00000 -0.00302 D121 3.11986 0.00000 0.00000 0.00000 0.00000 3.11986 D122 0.00151 0.00000 0.00000 0.00000 0.00000 0.00151 D123 -0.01739 0.00000 0.00000 0.00000 0.00000 -0.01739 D124 -3.13574 0.00000 -0.00000 0.00000 -0.00000 -3.13574 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000172 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-4.585815D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901151 8.086282 6.690734 2 9 0 -1.728368 11.014383 3.034129 3 9 0 2.309231 9.219941 -0.088457 4 8 0 1.183024 8.321559 4.465790 5 7 0 1.082105 11.276533 4.991512 6 7 0 2.353302 11.065665 5.388070 7 7 0 2.189115 12.999836 4.228909 8 7 0 -0.473191 7.322539 6.508630 9 7 0 3.562760 4.012998 12.045127 10 6 0 2.973050 12.125786 4.907897 11 6 0 1.006469 12.426895 4.299481 12 6 0 0.044188 10.308589 5.234527 13 6 0 0.064049 9.132851 4.228538 14 6 0 -1.251569 8.307419 4.386444 15 6 0 -1.243537 7.077582 3.477986 16 6 0 -1.419509 7.883122 5.814511 17 6 0 -2.169790 7.365896 8.062213 18 6 0 -0.873570 7.026030 7.791395 19 6 0 2.812863 4.525977 11.325766 20 6 0 0.072005 6.389152 8.713281 21 6 0 -0.186734 6.321745 10.085614 22 6 0 0.705720 5.710480 10.944437 23 6 0 1.886740 5.156826 10.440907 24 6 0 2.159063 5.225018 9.072418 25 6 0 1.257284 5.835943 8.221096 26 6 0 0.181200 9.636755 2.802573 27 6 0 1.215629 9.197571 1.983111 28 6 0 1.303581 9.659257 0.682831 29 6 0 0.394439 10.553036 0.148337 30 6 0 -0.638784 11.002664 0.958324 31 6 0 -0.723226 10.538856 2.255420 32 1 0 4.028624 12.277113 5.059660 33 1 0 0.081384 12.794391 3.887265 34 1 0 1.035048 7.887699 5.321171 35 1 0 -2.084295 8.956775 4.115795 36 1 0 -2.728248 7.215773 8.969674 37 1 0 -1.085729 6.764833 10.490639 38 1 0 0.501043 5.664411 12.004125 39 1 0 3.072610 4.797689 8.685245 40 1 0 1.460731 5.884206 7.161737 41 1 0 1.945486 8.504565 2.369601 42 1 0 0.500680 10.889585 -0.871969 43 1 0 -1.373828 11.707990 0.599934 44 1 0 -0.910518 10.826675 5.195703 45 1 0 0.187957 9.910934 6.236566 46 1 0 -0.383984 6.452762 3.711917 47 1 0 -2.151517 6.493597 3.618077 48 1 0 -1.181190 7.376830 2.433268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829074 0.000000 3 F 8.625004 5.410432 0.000000 4 O 4.656846 4.216297 4.776672 0.000000 5 N 5.378791 3.434943 5.616181 3.003072 0.000000 6 N 6.179234 4.712081 5.779359 3.122542 1.348209 7 N 7.490955 4.551505 5.739484 4.791097 2.185591 8 N 2.551755 5.222771 7.406994 2.813233 4.511614 9 N 9.329700 12.578295 13.263010 9.037322 10.424302 10 C 7.348628 5.181656 5.817916 4.227505 2.074583 11 C 6.310983 3.328008 5.588895 4.112495 1.344604 12 C 3.966637 2.912362 5.886402 2.415820 1.439876 13 C 3.993761 2.859989 4.866710 1.402351 2.492777 14 C 2.842495 3.063291 5.791091 2.435926 3.824628 15 C 3.753253 3.991300 5.470958 2.900247 5.032948 16 C 1.733293 4.198894 7.108840 2.963857 4.295421 17 C 1.713126 6.227996 9.483277 5.008883 5.941138 18 C 2.539030 6.266516 8.776988 4.119177 5.452595 19 C 8.173693 11.466187 12.351981 8.007627 9.417447 20 C 3.976255 7.542338 9.512577 4.796846 6.225621 21 C 4.691147 8.609351 10.869273 6.120287 7.218709 22 C 6.062009 9.830013 11.688127 7.001316 8.158427 23 C 6.750512 10.111397 11.294021 6.797998 8.233721 24 C 6.282119 9.224414 9.995178 5.635800 7.377972 25 C 4.969770 7.914227 9.033643 4.504012 6.329370 26 C 5.198332 2.365994 3.613904 2.345141 2.879576 27 C 6.351736 3.615600 2.342618 2.632899 3.659288 28 C 7.499928 4.069113 1.341349 4.014318 4.607533 29 C 7.729731 3.612056 2.345132 4.923592 4.944965 30 C 6.817925 2.344418 3.600646 4.775942 4.393525 31 C 5.516384 1.357507 4.053282 3.665506 3.359998 32 H 8.261069 6.232193 6.229424 4.908822 3.112520 33 H 6.238690 2.677961 5.791922 4.642686 2.127133 34 H 4.172386 4.758486 5.715111 0.970468 3.405156 35 H 2.838190 2.351688 6.086712 3.346844 4.021722 36 H 2.445659 7.117576 10.556638 6.066776 6.843562 37 H 4.413759 8.606463 11.378514 6.623401 7.436084 38 H 6.758144 10.679574 12.733494 8.021972 9.000572 39 H 7.104839 9.676352 9.854791 5.813089 7.718886 40 H 4.908870 7.316162 8.025733 3.644989 5.824983 41 H 6.506692 4.498666 2.585754 2.238046 3.911988 42 H 8.753596 4.499093 2.583111 5.962552 5.904929 43 H 7.248954 2.555797 4.497688 5.740231 5.050121 44 H 3.702362 2.318732 6.393022 3.345339 2.052953 45 H 3.616381 3.891722 6.706951 2.579131 2.052930 46 H 4.228223 4.803661 5.417890 2.552693 5.201495 47 H 3.541160 4.577942 6.408559 3.896053 5.934569 48 H 4.646246 3.727228 4.683929 3.257785 5.184091 6 7 8 9 10 6 N 0.000000 7 N 2.260892 0.000000 8 N 4.822417 6.672084 0.000000 9 N 9.773397 11.989304 7.608861 0.000000 10 C 1.318526 1.356297 6.124549 10.821512 0.000000 11 C 2.202711 1.316014 5.755361 11.718503 2.080451 12 C 2.434902 3.585358 3.287478 9.919631 3.462243 13 C 3.212625 4.412423 2.960520 9.977622 4.228649 14 C 4.648254 5.820816 2.465671 10.013752 5.718325 15 C 5.700042 6.886225 3.136596 10.290192 6.731168 16 C 4.954244 6.458875 1.300604 8.866873 6.173874 17 C 6.426329 8.089225 2.300858 7.743879 7.684730 18 C 5.701519 7.599849 1.376120 6.844970 7.008463 19 C 8.845052 11.070716 6.467126 1.158867 9.948458 20 C 6.175039 8.263951 2.455389 5.378910 7.470340 21 C 7.143072 9.194703 3.725381 4.819616 8.395229 22 C 7.890865 10.021652 4.864664 3.500805 9.095975 23 C 7.788659 10.009653 5.071725 2.586678 8.964411 24 C 6.908350 9.160147 4.231001 3.503762 8.101013 25 C 6.047916 8.253923 2.852552 4.823023 7.313226 26 C 3.666689 4.168510 4.417995 11.335184 4.292097 27 C 4.046952 4.522002 5.181523 11.559974 4.496371 28 C 5.021869 4.951596 6.523580 12.887431 5.169340 29 C 5.617360 5.085151 7.186252 13.940730 5.637037 30 C 5.345952 4.762608 6.661578 13.763197 5.468627 31 C 4.422222 4.293345 5.338259 12.521775 4.818344 32 H 2.093362 2.143891 6.849355 10.830945 1.077111 33 H 3.225294 2.145101 6.092641 12.481328 3.138543 34 H 3.441182 5.353397 2.001062 8.161753 4.678465 35 H 5.075270 5.883976 3.315424 10.918079 6.020531 36 H 7.312435 8.950459 3.339673 7.700192 8.550501 37 H 7.507350 9.423860 4.067264 5.621163 8.739595 38 H 8.739370 10.821832 5.822284 3.478930 9.910431 39 H 7.118728 9.376285 4.866747 3.484937 8.244955 40 H 5.548882 7.730732 2.497080 5.636261 6.806191 41 H 3.979535 4.870713 4.937483 10.789140 4.540053 42 H 6.530797 5.772601 8.255027 14.950423 6.406845 43 H 6.101666 5.247179 7.413232 14.648387 6.134203 44 H 3.278208 3.907051 3.767492 10.646643 4.105195 45 H 2.596549 4.192450 2.685316 8.939481 3.798378 46 H 5.619706 7.053531 2.930200 9.537904 6.699496 47 H 6.658083 7.845085 3.443722 10.479575 7.723107 48 H 5.901778 6.797167 4.136760 11.234244 6.777468 11 12 13 14 15 11 C 0.000000 12 C 2.507492 0.000000 13 C 3.426939 1.547503 0.000000 14 C 4.698551 2.530397 1.561129 0.000000 15 C 5.861104 3.896547 2.548969 1.529006 0.000000 16 C 5.369037 2.891657 2.505609 1.499202 2.477742 17 C 7.061196 4.642947 4.775902 3.903956 4.685745 18 C 6.700549 4.260874 4.244028 3.657667 4.329552 19 C 10.726428 8.843492 8.896624 8.886681 9.195255 20 C 7.537188 5.240657 5.257458 4.914581 5.441773 21 C 8.495642 6.283414 6.501581 6.128402 6.734156 22 C 9.452837 7.360931 7.564898 7.319996 7.836866 23 C 9.557505 7.552619 7.597665 7.512106 7.872116 24 C 8.716447 6.711542 6.566843 6.564447 6.804951 25 C 7.673502 5.513235 5.313562 5.206447 5.503895 26 C 3.272107 2.526763 1.516911 2.515673 3.005899 27 C 3.979680 3.630198 2.524335 3.557449 3.574424 28 C 4.563797 4.767141 3.792832 4.698191 4.578837 29 C 4.595424 5.104092 4.332911 5.070867 5.084124 30 C 3.987307 4.385670 3.832032 4.403618 4.703264 31 C 3.276388 3.084967 2.547518 3.130451 3.707535 32 H 3.119893 4.447628 5.127865 6.640190 7.571823 33 H 1.077384 2.827669 3.677451 4.707320 5.882588 34 H 4.652846 2.617254 1.920180 2.505693 3.040653 35 H 4.650623 2.758514 2.158494 1.090114 2.155236 36 H 7.931873 5.585986 5.826704 4.937435 5.690526 37 H 8.646773 6.439071 6.792895 6.298275 7.021397 38 H 10.263927 8.222199 8.525304 8.251437 8.816783 39 H 9.039285 7.172783 6.907048 7.035369 7.137407 40 H 7.155813 5.029503 4.594353 4.575017 4.723053 41 H 4.471114 3.882941 2.718491 3.785192 3.665334 42 H 5.418767 6.151035 5.412202 6.114643 6.041173 43 H 4.457498 5.044655 4.676066 5.090824 5.453517 44 H 2.653066 1.086915 2.180419 2.667933 4.137288 45 H 3.279073 1.087603 2.157068 2.840149 4.205570 46 H 6.161888 4.167622 2.765956 2.155793 1.088097 47 H 6.755828 4.689157 3.499580 2.165697 1.088619 48 H 5.811347 4.236013 2.803074 2.164681 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.425409 0.000000 18 C 2.222775 1.367128 0.000000 19 C 7.717340 6.598693 5.686109 0.000000 20 C 3.586004 2.530526 1.466151 4.220048 0.000000 21 C 4.711683 3.019423 2.496238 3.709493 1.398137 22 C 5.962644 4.395018 3.763842 2.447143 2.416661 23 C 6.306149 5.195538 4.258304 1.427813 2.792236 24 C 5.521382 4.933847 3.752536 2.448201 2.416609 25 C 4.140992 3.756439 2.478202 3.711444 1.397559 26 C 3.835266 6.192558 5.728592 10.280590 6.745022 27 C 4.832324 7.195247 6.543432 10.566938 7.381753 28 C 6.074867 8.472254 7.887049 11.912202 8.757767 29 C 6.521071 8.908567 8.512576 12.927070 9.528911 30 C 5.824398 8.126210 7.909462 12.702173 9.051467 31 C 4.494982 6.773409 6.558168 11.442457 7.717279 32 H 7.039823 8.459062 7.685555 10.041030 7.979465 33 H 5.485209 7.208782 7.030516 11.452465 8.019826 34 H 2.503648 4.249303 3.238410 7.107528 3.831384 35 H 2.116673 4.255869 4.324773 9.777413 5.690271 36 H 3.480403 1.076056 2.205488 6.594701 2.930948 37 H 4.819560 2.726485 2.720139 4.572629 2.154179 38 H 6.850002 5.056389 4.635802 2.664717 3.396908 39 H 6.159557 5.870827 4.619178 2.667142 3.396641 40 H 3.755858 4.023301 2.673797 4.583905 2.142620 41 H 4.855593 7.116031 6.287208 9.838414 6.944579 42 H 7.578585 9.968320 9.584857 13.950858 10.597862 43 H 6.467110 8.670233 8.595820 13.570305 9.808510 44 H 3.050655 4.666866 4.602595 9.546729 5.747200 45 H 2.621850 3.920355 3.444852 7.860525 4.307030 46 H 2.745750 4.790406 4.148550 8.479565 5.022510 47 H 2.700173 4.528971 4.396955 9.376837 5.560221 48 H 3.427233 5.715109 5.378402 10.156591 6.479550 21 22 23 24 25 21 C 0.000000 22 C 1.381194 0.000000 23 C 2.404696 1.398172 0.000000 24 C 2.780672 2.419160 1.396987 0.000000 25 C 2.407824 2.781465 2.405197 1.382456 0.000000 26 C 8.010453 9.054320 9.017915 7.917470 6.705560 27 C 8.711346 9.629392 9.397464 8.181047 7.086237 28 C 10.088228 11.011396 10.762527 9.527827 8.452533 29 C 10.816240 11.836512 11.716784 10.542338 9.389617 30 C 10.267559 11.381448 11.422411 10.346384 9.112515 31 C 8.909758 10.042616 10.138065 9.111308 7.850421 32 H 8.859790 9.423002 9.178452 8.326436 7.691794 33 H 8.965856 10.018746 10.224575 9.407337 8.281597 34 H 5.161867 6.039028 5.864703 4.735518 3.559306 35 H 6.795797 8.059340 8.379485 7.516662 6.144855 36 H 2.916145 4.237657 5.263260 5.278207 4.283545 37 H 1.081002 2.127647 3.379901 3.861484 3.391662 38 H 2.141451 1.080256 2.149756 3.396617 3.861688 39 H 3.860971 3.396955 2.148863 1.080315 2.142152 40 H 3.384470 3.861223 3.385782 2.138434 1.079798 41 H 8.297464 9.103392 8.738237 7.465172 6.468011 42 H 11.891439 12.903202 12.758011 11.564099 10.430512 43 H 10.972646 12.136861 12.263515 11.238027 9.974257 44 H 6.688010 7.863563 8.214865 7.471935 6.225735 45 H 5.276158 6.330557 6.569923 5.821094 4.656971 46 H 6.378094 7.351720 7.219068 6.058830 4.838070 47 H 6.761578 7.902698 8.040242 7.066841 5.765433 48 H 7.788488 8.875650 8.857928 7.737306 6.466795 26 27 28 29 30 26 C 0.000000 27 C 1.390842 0.000000 28 C 2.398655 1.382612 0.000000 29 C 2.816027 2.424465 1.382412 0.000000 30 C 2.437074 2.783414 2.377692 1.387731 0.000000 31 C 1.389658 2.373258 2.711950 2.385199 1.380110 32 H 5.183494 5.182825 5.782357 6.348294 6.342702 33 H 3.340237 4.224858 4.646636 4.370499 3.508222 34 H 3.183017 3.590407 4.972396 5.854282 5.615973 35 H 2.705438 3.936473 4.874056 4.942965 4.030482 36 H 7.235964 8.264003 9.534045 9.935013 9.104291 37 H 8.304181 9.142894 10.501409 11.113262 10.441456 38 H 10.027482 10.649629 12.032230 12.824575 12.320952 39 H 8.147555 8.229578 9.529058 10.638394 10.582130 40 H 5.892465 6.152775 7.500128 8.492510 8.311974 41 H 2.140567 1.078112 2.142557 3.396468 3.861432 42 H 3.895370 3.394929 2.139103 1.079619 2.158967 43 H 3.399962 3.862728 3.372343 2.159775 1.079916 44 H 2.887011 4.182730 5.160534 5.220508 4.249728 45 H 3.444928 4.433607 5.670266 6.125476 5.453000 46 H 3.359190 3.616837 4.722801 5.487923 5.324360 47 H 3.998257 4.617604 5.529446 5.916083 5.449250 48 H 2.664536 3.043432 3.800998 4.218033 3.951750 31 32 33 34 35 31 C 0.000000 32 H 5.784927 0.000000 33 H 2.897888 4.150035 0.000000 34 H 4.418031 5.319478 5.200115 0.000000 35 H 2.795798 7.020207 4.412447 3.510863 0.000000 36 H 7.755269 9.303800 8.052695 5.284454 5.196720 37 H 9.066063 9.275634 9.017887 5.699291 6.814718 38 H 10.967967 10.217498 10.811852 7.063288 8.930251 39 H 9.418706 8.366638 9.793636 5.001681 8.048077 40 H 7.106855 7.202921 7.770163 2.753702 5.593358 41 H 3.357589 5.080157 4.917397 3.149792 4.415068 42 H 3.376613 7.039591 5.143384 6.903033 5.941014 43 H 2.128565 7.028481 3.755590 6.533559 4.520534 44 H 2.960268 5.149506 2.562770 3.526833 2.457738 45 H 4.132077 4.662042 3.720873 2.376761 3.251340 46 H 4.351165 7.430383 6.361099 2.581162 3.053565 47 H 4.501219 8.586115 6.690166 3.872757 2.513859 48 H 3.199964 7.619243 5.749623 3.675960 2.478452 36 37 38 39 40 36 H 0.000000 37 H 2.283539 0.000000 38 H 4.694991 2.453449 0.000000 39 H 6.291103 4.941749 4.287088 0.000000 40 H 4.752815 4.282704 4.941461 2.469767 0.000000 41 H 8.189367 8.841165 10.147755 7.409366 5.483232 42 H 10.990032 12.191765 13.895907 11.621806 9.513987 43 H 9.595156 11.060916 13.042069 11.528024 9.220003 44 H 5.530426 6.675748 8.660028 8.024393 5.823754 45 H 4.820584 5.442184 7.169081 6.361017 4.323244 46 H 5.807044 6.822090 8.376484 6.278638 3.953162 47 H 5.430814 6.959999 8.834559 7.472871 5.096786 48 H 6.718923 8.081144 9.867299 7.989618 5.618371 41 42 43 44 45 41 H 0.000000 42 H 4.275929 0.000000 43 H 4.940800 2.519933 0.000000 44 H 4.640669 6.229935 4.702390 0.000000 45 H 4.474393 7.182396 6.118840 1.768791 0.000000 46 H 3.382032 6.440500 6.187217 4.648653 4.319713 47 H 4.731609 6.820511 6.074856 4.775410 4.899777 48 H 3.324446 5.108104 4.707140 4.427837 4.770882 46 47 48 46 H 0.000000 47 H 1.770494 0.000000 48 H 1.767593 1.767883 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393423 0.0703519 0.0656439 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.7055802254 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.6657576761 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65150.chk" B after Tr= -0.000018 -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= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 3042 1489. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2828 1456. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54787844 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 -0.000000273 0.000000529 -0.000000602 2 9 0.000000997 0.000001047 0.000000240 3 9 0.000001024 0.000000759 0.000000444 4 8 0.000000109 0.000000009 0.000000083 5 7 0.000000702 0.000000035 0.000000671 6 7 0.000000691 -0.000000524 0.000000915 7 7 0.000001174 -0.000000179 0.000001267 8 7 -0.000000428 -0.000000086 -0.000000308 9 7 -0.000002064 -0.000002317 -0.000000487 10 6 0.000001017 -0.000000552 0.000001226 11 6 0.000001143 0.000000085 0.000000981 12 6 0.000000461 0.000000104 0.000000349 13 6 0.000000334 0.000000359 0.000000081 14 6 0.000000116 0.000000644 -0.000000293 15 6 -0.000000070 0.000000832 -0.000000567 16 6 -0.000000317 0.000000403 -0.000000495 17 6 -0.000000595 0.000000011 -0.000000655 18 6 -0.000000707 -0.000000269 -0.000000395 19 6 -0.000001848 -0.000001948 -0.000000497 20 6 -0.000001016 -0.000000654 -0.000000578 21 6 -0.000001254 -0.000000871 -0.000000708 22 6 -0.000001592 -0.000001284 -0.000000526 23 6 -0.000001574 -0.000001508 -0.000000570 24 6 -0.000001381 -0.000001253 -0.000000592 25 6 -0.000001163 -0.000000831 -0.000000401 26 6 0.000000678 0.000000652 0.000000194 27 6 0.000000671 0.000000573 0.000000305 28 6 0.000000993 0.000000838 0.000000416 29 6 0.000001303 0.000001184 0.000000464 30 6 0.000001279 0.000001251 0.000000442 31 6 0.000000990 0.000000971 0.000000302 32 1 0.000001001 -0.000000820 0.000001406 33 1 0.000001347 0.000000400 0.000000951 34 1 -0.000000134 -0.000000140 -0.000000037 35 1 0.000000316 0.000000891 -0.000000261 36 1 -0.000000848 -0.000000030 -0.000000766 37 1 -0.000001178 -0.000000771 -0.000000593 38 1 -0.000001681 -0.000001508 -0.000000579 39 1 -0.000001403 -0.000001429 -0.000000414 40 1 -0.000000908 -0.000000684 -0.000000410 41 1 0.000000462 0.000000302 0.000000238 42 1 0.000001543 0.000001387 0.000000552 43 1 0.000001521 0.000001516 0.000000458 44 1 0.000000621 0.000000359 0.000000331 45 1 0.000000228 -0.000000142 0.000000303 46 1 -0.000000243 0.000000569 -0.000000574 47 1 -0.000000220 0.000001035 -0.000000832 48 1 0.000000177 0.000001054 -0.000000480 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002317 RMS 0.000000860 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 0.000000032 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 98 DE= 3.18D-11 DEPred=-4.59D-11 R=-6.94D-01 Trust test=-6.94D-01 RLast= 7.85D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 -1 0 0 Eigenvalues --- 0.00156 0.00228 0.00290 0.00354 0.00690 Eigenvalues --- 0.00857 0.01137 0.01372 0.01698 0.01766 Eigenvalues --- 0.01830 0.01870 0.01941 0.02113 0.02126 Eigenvalues --- 0.02183 0.02193 0.02221 0.02230 0.02237 Eigenvalues --- 0.02247 0.02257 0.02267 0.02281 0.02293 Eigenvalues --- 0.02309 0.02317 0.02320 0.02334 0.02398 Eigenvalues --- 0.02502 0.02590 0.02657 0.03776 0.04562 Eigenvalues --- 0.04850 0.05007 0.05388 0.05447 0.05594 Eigenvalues --- 0.05707 0.06011 0.06403 0.06730 0.07159 Eigenvalues --- 0.07579 0.08133 0.08286 0.09527 0.12787 Eigenvalues --- 0.15315 0.15510 0.15895 0.15922 0.15997 Eigenvalues --- 0.16001 0.16001 0.16003 0.16007 0.16018 Eigenvalues --- 0.16032 0.16147 0.16215 0.16697 0.17142 Eigenvalues --- 0.19026 0.19620 0.21007 0.22063 0.22184 Eigenvalues --- 0.22722 0.23015 0.23058 0.23788 0.24078 Eigenvalues --- 0.24479 0.24640 0.24887 0.25002 0.25007 Eigenvalues --- 0.25595 0.25720 0.25983 0.26341 0.27398 Eigenvalues --- 0.29677 0.29779 0.30679 0.30937 0.32531 Eigenvalues --- 0.33751 0.34570 0.34795 0.34993 0.35051 Eigenvalues --- 0.35136 0.35308 0.35508 0.35884 0.35953 Eigenvalues --- 0.35991 0.36020 0.36035 0.36070 0.36186 Eigenvalues --- 0.36500 0.36560 0.36690 0.37340 0.38292 Eigenvalues --- 0.39233 0.41431 0.41644 0.42924 0.43111 Eigenvalues --- 0.43425 0.44194 0.46135 0.46455 0.47206 Eigenvalues --- 0.47261 0.47528 0.47975 0.48322 0.48535 Eigenvalues --- 0.48836 0.50016 0.50970 0.52339 0.52864 Eigenvalues --- 0.53065 0.53744 0.54852 0.56116 0.60848 Eigenvalues --- 0.64606 0.68556 1.29264 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 98 97 96 95 94 93 92 91 90 89 RFO step: Lambda=-2.03800620D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.72068 0.27932 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000785 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27545 -0.00000 -0.00000 -0.00000 -0.00000 3.27545 R2 3.23734 0.00000 0.00000 -0.00000 0.00000 3.23734 R3 2.56532 -0.00000 0.00000 -0.00000 -0.00000 2.56532 R4 2.53478 0.00000 -0.00000 0.00000 0.00000 2.53478 R5 2.65006 0.00000 -0.00000 0.00000 -0.00000 2.65006 R6 1.83392 -0.00000 -0.00000 0.00000 0.00000 1.83392 R7 2.54775 0.00000 0.00000 0.00000 0.00000 2.54775 R8 2.54093 -0.00000 -0.00000 0.00000 -0.00000 2.54093 R9 2.72097 0.00000 -0.00000 0.00000 0.00000 2.72097 R10 2.49165 0.00000 -0.00000 0.00000 0.00000 2.49165 R11 2.56303 0.00000 0.00000 -0.00000 -0.00000 2.56303 R12 2.48691 -0.00000 -0.00000 -0.00000 -0.00000 2.48691 R13 2.45779 0.00000 0.00000 0.00000 0.00000 2.45779 R14 2.60049 -0.00000 -0.00000 0.00000 -0.00000 2.60049 R15 2.18994 0.00000 0.00000 -0.00000 -0.00000 2.18994 R16 2.03545 0.00000 0.00000 -0.00000 -0.00000 2.03545 R17 2.03596 -0.00000 -0.00000 -0.00000 -0.00000 2.03596 R18 2.92436 0.00000 -0.00000 0.00000 0.00000 2.92436 R19 2.05397 -0.00000 -0.00000 0.00000 0.00000 2.05397 R20 2.05527 0.00000 0.00000 0.00000 0.00000 2.05527 R21 2.95011 0.00000 0.00000 -0.00000 0.00000 2.95011 R22 2.86655 -0.00000 -0.00000 0.00000 -0.00000 2.86655 R23 2.88940 0.00000 -0.00000 -0.00000 -0.00000 2.88940 R24 2.83308 -0.00000 -0.00000 -0.00000 -0.00000 2.83308 R25 2.06002 -0.00000 -0.00000 -0.00000 -0.00000 2.06002 R26 2.05621 0.00000 -0.00000 0.00000 0.00000 2.05621 R27 2.05719 -0.00000 -0.00000 -0.00000 -0.00000 2.05719 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58350 -0.00000 -0.00000 -0.00000 -0.00000 2.58350 R30 2.03345 -0.00000 0.00000 -0.00000 -0.00000 2.03345 R31 2.77062 -0.00000 -0.00000 -0.00000 -0.00000 2.77062 R32 2.69818 0.00000 -0.00000 0.00000 0.00000 2.69818 R33 2.64210 -0.00000 -0.00000 -0.00000 -0.00000 2.64210 R34 2.64100 -0.00000 -0.00000 -0.00000 -0.00000 2.64100 R35 2.61008 0.00000 0.00000 0.00000 0.00000 2.61008 R36 2.04280 -0.00000 0.00000 -0.00000 0.00000 2.04280 R37 2.64216 0.00000 -0.00000 0.00000 0.00000 2.64216 R38 2.04139 0.00000 -0.00000 0.00000 0.00000 2.04139 R39 2.63992 0.00000 0.00000 0.00000 0.00000 2.63992 R40 2.61246 -0.00000 -0.00000 0.00000 0.00000 2.61246 R41 2.04150 0.00000 -0.00000 0.00000 0.00000 2.04150 R42 2.04052 -0.00000 0.00000 0.00000 0.00000 2.04052 R43 2.62831 -0.00000 -0.00000 0.00000 -0.00000 2.62831 R44 2.62607 -0.00000 0.00000 -0.00000 0.00000 2.62607 R45 2.61276 0.00000 0.00000 0.00000 0.00000 2.61276 R46 2.03734 -0.00000 -0.00000 0.00000 0.00000 2.03734 R47 2.61238 0.00000 -0.00000 -0.00000 -0.00000 2.61238 R48 2.62243 0.00000 0.00000 0.00000 0.00000 2.62243 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60803 -0.00000 -0.00000 -0.00000 -0.00000 2.60803 R51 2.04075 -0.00000 0.00000 -0.00000 -0.00000 2.04075 A1 1.56128 0.00000 -0.00000 0.00000 0.00000 1.56128 A2 1.86094 0.00000 0.00000 -0.00000 0.00000 1.86094 A3 1.91584 0.00000 0.00000 -0.00000 -0.00000 1.91584 A4 2.12337 0.00000 0.00000 -0.00000 0.00000 2.12337 A5 2.24138 -0.00000 -0.00000 0.00000 -0.00000 2.24138 A6 1.78269 -0.00000 -0.00000 -0.00000 -0.00000 1.78269 A7 1.78443 0.00000 -0.00000 0.00000 0.00000 1.78443 A8 1.95915 0.00000 -0.00000 0.00000 -0.00000 1.95915 A9 2.01394 -0.00000 0.00000 0.00000 0.00000 2.01394 A10 2.12032 0.00000 -0.00000 -0.00000 -0.00000 2.12032 A11 2.14890 0.00000 0.00000 0.00000 0.00000 2.14890 A12 1.92785 0.00000 -0.00000 0.00000 0.00000 1.92785 A13 2.13772 -0.00000 0.00000 -0.00000 0.00000 2.13772 A14 2.21756 -0.00000 -0.00000 -0.00000 -0.00000 2.21756 A15 1.97336 0.00000 0.00000 0.00000 0.00000 1.97336 A16 1.88252 -0.00000 -0.00000 -0.00000 -0.00000 1.88252 A17 1.88178 -0.00000 0.00000 -0.00000 0.00000 1.88178 A18 1.92858 -0.00000 -0.00000 0.00000 -0.00000 1.92858 A19 1.89594 -0.00000 -0.00000 -0.00000 -0.00000 1.89594 A20 1.90001 0.00000 -0.00000 0.00000 -0.00000 1.90001 A21 1.91750 0.00000 0.00000 -0.00000 -0.00000 1.91750 A22 1.92777 0.00000 -0.00000 0.00000 0.00000 1.92777 A23 1.86460 -0.00000 0.00000 0.00000 0.00000 1.86460 A24 1.90196 -0.00000 -0.00000 -0.00000 -0.00000 1.90196 A25 1.93874 0.00000 -0.00000 -0.00000 -0.00000 1.93874 A26 1.91326 0.00000 -0.00000 0.00000 0.00000 1.91326 A27 1.93988 0.00000 -0.00000 0.00000 -0.00000 1.93988 A28 1.91813 -0.00000 -0.00000 -0.00000 -0.00000 1.91813 A29 1.87935 -0.00000 0.00000 -0.00000 0.00000 1.87935 A30 1.91655 0.00000 0.00000 0.00000 0.00000 1.91655 A31 1.91307 -0.00000 0.00000 0.00000 0.00000 1.91307 A32 1.89601 0.00000 0.00000 -0.00000 0.00000 1.89601 A33 1.91589 -0.00000 0.00000 0.00000 0.00000 1.91589 A34 1.92905 -0.00000 -0.00000 -0.00000 -0.00000 1.92905 A35 1.92775 0.00000 0.00000 -0.00000 -0.00000 1.92775 A36 1.89987 0.00000 0.00000 -0.00000 0.00000 1.89987 A37 1.89542 -0.00000 -0.00000 -0.00000 -0.00000 1.89542 A38 1.89522 0.00000 0.00000 0.00000 0.00000 1.89522 A39 1.98525 -0.00000 0.00000 -0.00000 -0.00000 1.98525 A40 2.14614 0.00000 0.00000 0.00000 0.00000 2.14614 A41 2.15178 0.00000 -0.00000 -0.00000 -0.00000 2.15178 A42 1.92914 0.00000 -0.00000 -0.00000 -0.00000 1.92914 A43 2.10859 -0.00000 0.00000 -0.00000 0.00000 2.10859 A44 2.24521 -0.00000 -0.00000 0.00000 -0.00000 2.24521 A45 1.98991 -0.00000 0.00000 -0.00000 0.00000 1.98991 A46 2.08527 0.00000 0.00000 -0.00000 0.00000 2.08527 A47 2.20796 0.00000 -0.00000 0.00000 -0.00000 2.20796 A48 2.11620 -0.00000 -0.00000 0.00000 -0.00000 2.11620 A49 2.09149 0.00000 -0.00000 -0.00000 -0.00000 2.09149 A50 2.07549 0.00000 0.00000 -0.00000 0.00000 2.07549 A51 2.10841 0.00000 -0.00000 0.00000 -0.00000 2.10841 A52 2.09659 0.00000 -0.00000 0.00000 -0.00000 2.09659 A53 2.07806 -0.00000 0.00000 -0.00000 0.00000 2.07806 A54 2.09106 -0.00000 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2.07042 A73 2.07429 0.00000 -0.00000 0.00000 0.00000 2.07429 A74 2.13847 -0.00000 -0.00000 -0.00000 -0.00000 2.13847 A75 2.06400 -0.00000 0.00000 0.00000 0.00000 2.06400 A76 2.09697 0.00000 -0.00000 -0.00000 -0.00000 2.09697 A77 2.12219 0.00000 0.00000 -0.00000 0.00000 2.12219 A78 2.07743 -0.00000 -0.00000 0.00000 -0.00000 2.07743 A79 2.12314 0.00000 0.00000 -0.00000 0.00000 2.12314 A80 2.08261 0.00000 -0.00000 0.00000 0.00000 2.08261 A81 2.07537 -0.00000 -0.00000 -0.00000 -0.00000 2.07537 A82 2.05636 -0.00000 -0.00000 0.00000 0.00000 2.05636 A83 2.15123 0.00000 0.00000 -0.00000 0.00000 2.15123 A84 3.14006 0.00000 0.00000 0.00000 0.00000 3.14006 A85 3.14322 0.00000 0.00000 -0.00000 0.00000 3.14322 D1 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00011 D2 3.13485 0.00000 0.00000 0.00000 0.00000 3.13485 D3 0.00582 -0.00000 0.00000 -0.00000 0.00000 0.00582 D4 -3.11403 -0.00000 0.00000 -0.00000 0.00000 -3.11403 D5 1.19292 -0.00000 0.00000 0.00000 0.00000 1.19292 D6 -0.90578 0.00000 0.00000 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0.00534 D116 3.13996 -0.00000 -0.00000 0.00000 -0.00000 3.13996 D117 -0.00564 0.00000 0.00000 0.00000 0.00000 -0.00564 D118 3.13151 0.00000 -0.00000 0.00000 -0.00000 3.13151 D119 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D120 -0.00302 0.00000 -0.00000 0.00000 0.00000 -0.00302 D121 3.11986 -0.00000 -0.00000 0.00000 -0.00000 3.11986 D122 0.00151 -0.00000 -0.00000 -0.00000 -0.00000 0.00151 D123 -0.01739 -0.00000 -0.00000 0.00000 -0.00000 -0.01739 D124 -3.13574 -0.00000 0.00000 -0.00000 0.00000 -3.13574 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000049 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-5.186937D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901149 8.086285 6.690734 2 9 0 -1.728370 11.014380 3.034128 3 9 0 2.309235 9.219945 -0.088455 4 8 0 1.183025 8.321560 4.465791 5 7 0 1.082101 11.276535 4.991512 6 7 0 2.353299 11.065668 5.388070 7 7 0 2.189108 12.999840 4.228910 8 7 0 -0.473191 7.322537 6.508629 9 7 0 3.562757 4.012992 12.045126 10 6 0 2.973045 12.125792 4.907898 11 6 0 1.006463 12.426897 4.299482 12 6 0 0.044187 10.308588 5.234527 13 6 0 0.064050 9.132851 4.228538 14 6 0 -1.251567 8.307417 4.386443 15 6 0 -1.243533 7.077579 3.477986 16 6 0 -1.419508 7.883121 5.814510 17 6 0 -2.169788 7.365899 8.062213 18 6 0 -0.873569 7.026030 7.791394 19 6 0 2.812860 4.525972 11.325766 20 6 0 0.072006 6.389152 8.713280 21 6 0 -0.186727 6.321757 10.085615 22 6 0 0.705726 5.710491 10.944439 23 6 0 1.886739 5.156823 10.440906 24 6 0 2.159056 5.225002 9.072416 25 6 0 1.257277 5.835929 8.221094 26 6 0 0.181201 9.636755 2.802573 27 6 0 1.215631 9.197573 1.983111 28 6 0 1.303584 9.659260 0.682832 29 6 0 0.394441 10.553037 0.148338 30 6 0 -0.638784 11.002663 0.958324 31 6 0 -0.723226 10.538855 2.255420 32 1 0 4.028619 12.277120 5.059659 33 1 0 0.081377 12.794392 3.887267 34 1 0 1.035050 7.887699 5.321171 35 1 0 -2.084294 8.956772 4.115793 36 1 0 -2.728245 7.215778 8.969675 37 1 0 -1.085716 6.764856 10.490642 38 1 0 0.501054 5.664432 12.004128 39 1 0 3.072597 4.797663 8.685242 40 1 0 1.460720 5.884183 7.161733 41 1 0 1.945489 8.504568 2.369602 42 1 0 0.500682 10.889587 -0.871968 43 1 0 -1.373829 11.707988 0.599933 44 1 0 -0.910521 10.826672 5.195704 45 1 0 0.187956 9.910933 6.236566 46 1 0 -0.383979 6.452760 3.711919 47 1 0 -2.151513 6.493594 3.618075 48 1 0 -1.181183 7.376827 2.433268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829070 0.000000 3 F 8.625004 5.410432 0.000000 4 O 4.656845 4.216297 4.776673 0.000000 5 N 5.378785 3.434942 5.616181 3.003072 0.000000 6 N 6.179230 4.712080 5.779357 3.122542 1.348209 7 N 7.490949 4.551504 5.739484 4.791098 2.185591 8 N 2.551755 5.222771 7.406994 2.813234 4.511616 9 N 9.329700 12.578296 13.263011 9.037323 10.424307 10 C 7.348623 5.181654 5.817914 4.227506 2.074583 11 C 6.310977 3.328007 5.588895 4.112496 1.344604 12 C 3.966632 2.912362 5.886402 2.415820 1.439876 13 C 3.993759 2.859988 4.866710 1.402351 2.492778 14 C 2.842495 3.063290 5.791091 2.435926 3.824628 15 C 3.753256 3.991301 5.470959 2.900247 5.032948 16 C 1.733293 4.198893 7.108841 2.963857 4.295420 17 C 1.713126 6.227994 9.483277 5.008882 5.941133 18 C 2.539030 6.266514 8.776989 4.119177 5.452593 19 C 8.173693 11.466188 12.351982 8.007628 9.417452 20 C 3.976255 7.542338 9.512578 4.796846 6.225622 21 C 4.691147 8.609346 10.869270 6.120283 7.218700 22 C 6.062009 9.830009 11.688125 7.001313 8.158421 23 C 6.750512 10.111397 11.294022 6.797998 8.233724 24 C 6.282119 9.224418 9.995183 5.635805 7.377984 25 C 4.969770 7.914231 9.033648 4.504018 6.329382 26 C 5.198330 2.365994 3.613904 2.345141 2.879575 27 C 6.351736 3.615600 2.342618 2.632899 3.659288 28 C 7.499927 4.069113 1.341349 4.014318 4.607532 29 C 7.729730 3.612056 2.345132 4.923592 4.944964 30 C 6.817923 2.344418 3.600646 4.775942 4.393524 31 C 5.516381 1.357507 4.053282 3.665506 3.359997 32 H 8.261064 6.232191 6.229421 4.908822 3.112520 33 H 6.238682 2.677960 5.791924 4.642687 2.127133 34 H 4.172385 4.758486 5.715111 0.970468 3.405158 35 H 2.838189 2.351687 6.086712 3.346844 4.021722 36 H 2.445659 7.117573 10.556638 6.066775 6.843556 37 H 4.413759 8.606454 11.378508 6.623394 7.436068 38 H 6.758144 10.679568 12.733490 8.021967 9.000561 39 H 7.104839 9.676360 9.854799 5.813097 7.718905 40 H 4.908869 7.316170 8.025741 3.645001 5.825004 41 H 6.506692 4.498666 2.585754 2.238046 3.911988 42 H 8.753594 4.499093 2.583111 5.962552 5.904929 43 H 7.248951 2.555797 4.497688 5.740231 5.050120 44 H 3.702355 2.318732 6.393022 3.345339 2.052953 45 H 3.616376 3.891723 6.706950 2.579131 2.052930 46 H 4.228225 4.803662 5.417893 2.552693 5.201496 47 H 3.541165 4.577942 6.408559 3.896053 5.934569 48 H 4.646249 3.727229 4.683929 3.257783 5.184090 6 7 8 9 10 6 N 0.000000 7 N 2.260892 0.000000 8 N 4.822420 6.672086 0.000000 9 N 9.773404 11.989312 7.608861 0.000000 10 C 1.318526 1.356297 6.124552 10.821521 0.000000 11 C 2.202711 1.316014 5.755363 11.718509 2.080451 12 C 2.434902 3.585358 3.287479 9.919633 3.462243 13 C 3.212625 4.412423 2.960520 9.977623 4.228649 14 C 4.648255 5.820816 2.465671 10.013752 5.718325 15 C 5.700042 6.886225 3.136595 10.290190 6.731168 16 C 4.954244 6.458874 1.300605 8.866873 6.173874 17 C 6.426325 8.089220 2.300858 7.743878 7.684726 18 C 5.701519 7.599848 1.376120 6.844970 7.008463 19 C 8.845058 11.070722 6.467126 1.158867 9.948465 20 C 6.175041 8.263952 2.455389 5.378910 7.470342 21 C 7.143064 9.194694 3.725380 4.819617 8.395221 22 C 7.890859 10.021645 4.864663 3.500806 9.095969 23 C 7.788664 10.009658 5.071725 2.586678 8.964417 24 C 6.908365 9.160161 4.231002 3.503763 8.101030 25 C 6.047931 8.253937 2.852553 4.823024 7.313242 26 C 3.666688 4.168509 4.417996 11.335185 4.292096 27 C 4.046951 4.522002 5.181524 11.559975 4.496369 28 C 5.021867 4.951595 6.523581 12.887433 5.169338 29 C 5.617358 5.085149 7.186252 13.940731 5.637035 30 C 5.345950 4.762606 6.661579 13.763198 5.468624 31 C 4.422221 4.293343 5.338259 12.521777 4.818342 32 H 2.093362 2.143891 6.849357 10.830955 1.077111 33 H 3.225294 2.145101 6.092642 12.481332 3.138543 34 H 3.441184 5.353399 2.001063 8.161754 4.678467 35 H 5.075270 5.883975 3.315425 10.918080 6.020531 36 H 7.312431 8.950452 3.339673 7.700191 8.550495 37 H 7.507333 9.423842 4.067262 5.621164 8.739577 38 H 8.739359 10.821819 5.822283 3.478931 9.910419 39 H 7.118752 9.376309 4.866748 3.484937 8.244981 40 H 5.548907 7.730756 2.497082 5.636261 6.806216 41 H 3.979534 4.870713 4.937484 10.789141 4.540052 42 H 6.530794 5.772600 8.255028 14.950424 6.406842 43 H 6.101664 5.247177 7.413232 14.648388 6.134201 44 H 3.278208 3.907051 3.767492 10.646645 4.105195 45 H 2.596550 4.192450 2.685317 8.939484 3.798378 46 H 5.619707 7.053533 2.930198 9.537900 6.699497 47 H 6.658084 7.845084 3.443720 10.479573 7.723107 48 H 5.901777 6.797166 4.136758 11.234241 6.777467 11 12 13 14 15 11 C 0.000000 12 C 2.507492 0.000000 13 C 3.426940 1.547503 0.000000 14 C 4.698551 2.530397 1.561129 0.000000 15 C 5.861104 3.896547 2.548969 1.529006 0.000000 16 C 5.369036 2.891656 2.505609 1.499202 2.477742 17 C 7.061191 4.642942 4.775900 3.903956 4.685746 18 C 6.700547 4.260872 4.244028 3.657667 4.329552 19 C 10.726433 8.843495 8.896625 8.886681 9.195253 20 C 7.537188 5.240657 5.257458 4.914581 5.441772 21 C 8.495633 6.283407 6.501576 6.128401 6.734157 22 C 9.452831 7.360926 7.564894 7.319995 7.836865 23 C 9.557508 7.552620 7.597666 7.512106 7.872113 24 C 8.716459 6.711550 6.566848 6.564447 6.804946 25 C 7.673514 5.513243 5.313567 5.206448 5.503891 26 C 3.272107 2.526763 1.516911 2.515673 3.005900 27 C 3.979680 3.630198 2.524335 3.557449 3.574425 28 C 4.563798 4.767140 3.792832 4.698192 4.578839 29 C 4.595424 5.104092 4.332911 5.070867 5.084125 30 C 3.987306 4.385669 3.832032 4.403618 4.703265 31 C 3.276387 3.084967 2.547517 3.130451 3.707536 32 H 3.119893 4.447628 5.127865 6.640190 7.571823 33 H 1.077384 2.827669 3.677451 4.707320 5.882588 34 H 4.652847 2.617254 1.920180 2.505693 3.040652 35 H 4.650623 2.758515 2.158494 1.090114 2.155236 36 H 7.931867 5.585981 5.826703 4.937436 5.690529 37 H 8.646756 6.439057 6.792887 6.298273 7.021399 38 H 10.263915 8.222191 8.525299 8.251435 8.816783 39 H 9.039304 7.172796 6.907056 7.035370 7.137402 40 H 7.155833 5.029518 4.594363 4.575019 4.723047 41 H 4.471115 3.882941 2.718491 3.785193 3.665334 42 H 5.418767 6.151035 5.412202 6.114644 6.041175 43 H 4.457496 5.044655 4.676066 5.090824 5.453518 44 H 2.653066 1.086915 2.180419 2.667932 4.137288 45 H 3.279073 1.087603 2.157068 2.840149 4.205570 46 H 6.161889 4.167622 2.765956 2.155793 1.088097 47 H 6.755828 4.689157 3.499580 2.165697 1.088619 48 H 5.811347 4.236013 2.803073 2.164681 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.425409 0.000000 18 C 2.222775 1.367128 0.000000 19 C 7.717340 6.598693 5.686109 0.000000 20 C 3.586004 2.530526 1.466151 4.220048 0.000000 21 C 4.711682 3.019424 2.496237 3.709493 1.398137 22 C 5.962643 4.395018 3.763842 2.447144 2.416661 23 C 6.306149 5.195538 4.258303 1.427813 2.792236 24 C 5.521382 4.933846 3.752536 2.448202 2.416609 25 C 4.140993 3.756438 2.478202 3.711444 1.397559 26 C 3.835266 6.192557 5.728592 10.280591 6.745022 27 C 4.832324 7.195247 6.543432 10.566939 7.381754 28 C 6.074867 8.472253 7.887049 11.912204 8.757767 29 C 6.521071 8.908566 8.512576 12.927071 9.528911 30 C 5.824398 8.126209 7.909461 12.702174 9.051467 31 C 4.494981 6.773407 6.558167 11.442458 7.717279 32 H 7.039823 8.459058 7.685555 10.041039 7.979468 33 H 5.485208 7.208776 7.030514 11.452469 8.019825 34 H 2.503649 4.249302 3.238410 7.107529 3.831384 35 H 2.116673 4.255869 4.324773 9.777414 5.690271 36 H 3.480403 1.076056 2.205487 6.594700 2.930948 37 H 4.819558 2.726486 2.720139 4.572629 2.154179 38 H 6.850001 5.056390 4.635802 2.664717 3.396908 39 H 6.159558 5.870826 4.619178 2.667142 3.396641 40 H 3.755859 4.023299 2.673797 4.583905 2.142620 41 H 4.855594 7.116031 6.287208 9.838416 6.944579 42 H 7.578585 9.968319 9.584857 13.950860 10.597862 43 H 6.467109 8.670231 8.595819 13.570306 9.808509 44 H 3.050653 4.666860 4.602592 9.546730 5.747199 45 H 2.621850 3.920350 3.444850 7.860528 4.307030 46 H 2.745750 4.790407 4.148549 8.479562 5.022508 47 H 2.700174 4.528975 4.396956 9.376835 5.560221 48 H 3.427233 5.715111 5.378402 10.156588 6.479548 21 22 23 24 25 21 C 0.000000 22 C 1.381194 0.000000 23 C 2.404696 1.398172 0.000000 24 C 2.780672 2.419161 1.396987 0.000000 25 C 2.407824 2.781466 2.405197 1.382456 0.000000 26 C 8.010449 9.054317 9.017915 7.917475 6.705564 27 C 8.711343 9.629389 9.397465 8.181052 7.086241 28 C 10.088224 11.011393 10.762528 9.527832 8.452538 29 C 10.816237 11.836510 11.716785 10.542343 9.389622 30 C 10.267555 11.381445 11.422411 10.346388 9.112520 31 C 8.909754 10.042612 10.138066 9.111313 7.850425 32 H 8.859781 9.422997 9.178459 8.326455 7.691811 33 H 8.965847 10.018740 10.224577 9.407347 8.281606 34 H 5.161864 6.039025 5.864703 4.735523 3.559311 35 H 6.795796 8.059340 8.379485 7.516663 6.144856 36 H 2.916147 4.237657 5.263259 5.278206 4.283543 37 H 1.081002 2.127647 3.379902 3.861484 3.391662 38 H 2.141451 1.080256 2.149756 3.396617 3.861688 39 H 3.860971 3.396955 2.148863 1.080315 2.142152 40 H 3.384470 3.861224 3.385782 2.138434 1.079798 41 H 8.297461 9.103390 8.738238 7.465177 6.468016 42 H 11.891435 12.903200 12.758012 11.564104 10.430517 43 H 10.972641 12.136858 12.263516 11.238031 9.974261 44 H 6.688002 7.863557 8.214865 7.471941 6.225741 45 H 5.276150 6.330551 6.569925 5.821102 4.656980 46 H 6.378093 7.351719 7.219064 6.058824 4.838064 47 H 6.761581 7.902700 8.040240 7.066835 5.765427 48 H 7.788487 8.875649 8.857926 7.737302 6.466791 26 27 28 29 30 26 C 0.000000 27 C 1.390842 0.000000 28 C 2.398655 1.382612 0.000000 29 C 2.816027 2.424465 1.382412 0.000000 30 C 2.437074 2.783414 2.377692 1.387731 0.000000 31 C 1.389658 2.373258 2.711950 2.385199 1.380110 32 H 5.183492 5.182823 5.782354 6.348291 6.342700 33 H 3.340238 4.224860 4.646637 4.370500 3.508223 34 H 3.183017 3.590407 4.972397 5.854282 5.615973 35 H 2.705438 3.936473 4.874056 4.942964 4.030481 36 H 7.235963 8.264003 9.534045 9.935012 9.104289 37 H 8.304173 9.142887 10.501402 11.113255 10.441448 38 H 10.027476 10.649624 12.032225 12.824570 12.320947 39 H 8.147563 8.229586 9.529066 10.638402 10.582137 40 H 5.892474 6.152784 7.500137 8.492519 8.311982 41 H 2.140567 1.078112 2.142557 3.396468 3.861432 42 H 3.895370 3.394929 2.139103 1.079619 2.158967 43 H 3.399962 3.862728 3.372343 2.159775 1.079916 44 H 2.887011 4.182730 5.160534 5.220508 4.249729 45 H 3.444928 4.433607 5.670266 6.125476 5.453000 46 H 3.359191 3.616840 4.722804 5.487925 5.324362 47 H 3.998257 4.617604 5.529447 5.916083 5.449250 48 H 2.664536 3.043432 3.800999 4.218034 3.951752 31 32 33 34 35 31 C 0.000000 32 H 5.784925 0.000000 33 H 2.897888 4.150035 0.000000 34 H 4.418031 5.319480 5.200116 0.000000 35 H 2.795798 7.020207 4.412447 3.510863 0.000000 36 H 7.755267 9.303796 8.052688 5.284453 5.196720 37 H 9.066055 9.275616 9.017869 5.699285 6.814715 38 H 10.967962 10.217486 10.811841 7.063284 8.930250 39 H 9.418714 8.366667 9.793653 5.001689 8.048079 40 H 7.106863 7.202949 7.770181 2.753714 5.593360 41 H 3.357589 5.080156 4.917398 3.149792 4.415068 42 H 3.376613 7.039588 5.143385 6.903033 5.941013 43 H 2.128565 7.028478 3.755590 6.533559 4.520534 44 H 2.960268 5.149506 2.562770 3.526833 2.457738 45 H 4.132077 4.662043 3.720873 2.376761 3.251341 46 H 4.351167 7.430384 6.361100 2.581160 3.053565 47 H 4.501219 8.586115 6.690165 3.872757 2.513859 48 H 3.199965 7.619242 5.749624 3.675958 2.478452 36 37 38 39 40 36 H 0.000000 37 H 2.283544 0.000000 38 H 4.694992 2.453450 0.000000 39 H 6.291101 4.941749 4.287088 0.000000 40 H 4.752813 4.282704 4.941461 2.469767 0.000000 41 H 8.189367 8.841159 10.147751 7.409374 5.483242 42 H 10.990031 12.191758 13.895903 11.621814 9.513995 43 H 9.595154 11.060908 13.042064 11.528031 9.220010 44 H 5.530419 6.675733 8.660018 8.024404 5.823767 45 H 4.820578 5.442169 7.169071 6.361030 4.323261 46 H 5.807046 6.822091 8.376484 6.278631 3.953153 47 H 5.430818 6.960005 8.834563 7.472863 5.096775 48 H 6.718925 8.081145 9.867299 7.989613 5.618365 41 42 43 44 45 41 H 0.000000 42 H 4.275929 0.000000 43 H 4.940800 2.519933 0.000000 44 H 4.640669 6.229935 4.702390 0.000000 45 H 4.474393 7.182396 6.118840 1.768791 0.000000 46 H 3.382034 6.440503 6.187219 4.648653 4.319713 47 H 4.731610 6.820512 6.074857 4.775410 4.899777 48 H 3.324445 5.108105 4.707142 4.427837 4.770882 46 47 48 46 H 0.000000 47 H 1.770494 0.000000 48 H 1.767593 1.767883 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393424 0.0703518 0.0656439 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.7056175045 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.6657949538 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65150.chk" B after Tr= 0.000005 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= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 3149 2647. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2225 1323. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54787844 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 -0.000000292 0.000000521 -0.000000601 2 9 0.000000987 0.000001056 0.000000250 3 9 0.000001009 0.000000761 0.000000453 4 8 0.000000098 0.000000011 0.000000078 5 7 0.000000741 -0.000000032 0.000000710 6 7 0.000000662 -0.000000492 0.000000890 7 7 0.000001239 -0.000000175 0.000001274 8 7 -0.000000440 -0.000000032 -0.000000378 9 7 -0.000002074 -0.000002303 -0.000000496 10 6 0.000000991 -0.000000561 0.000001230 11 6 0.000001132 0.000000097 0.000000973 12 6 0.000000463 0.000000118 0.000000366 13 6 0.000000338 0.000000349 0.000000093 14 6 0.000000114 0.000000633 -0.000000281 15 6 -0.000000056 0.000000832 -0.000000570 16 6 -0.000000239 0.000000371 -0.000000418 17 6 -0.000000660 0.000000029 -0.000000655 18 6 -0.000000722 -0.000000239 -0.000000495 19 6 -0.000002060 -0.000001808 -0.000000703 20 6 -0.000001008 -0.000000667 -0.000000551 21 6 -0.000001219 -0.000000940 -0.000000546 22 6 -0.000001410 -0.000001395 -0.000000606 23 6 -0.000001541 -0.000001530 -0.000000503 24 6 -0.000001376 -0.000001263 -0.000000341 25 6 -0.000001043 -0.000000869 -0.000000424 26 6 0.000000681 0.000000636 0.000000219 27 6 0.000000683 0.000000568 0.000000291 28 6 0.000001000 0.000000835 0.000000411 29 6 0.000001303 0.000001181 0.000000465 30 6 0.000001290 0.000001256 0.000000416 31 6 0.000000986 0.000000976 0.000000301 32 1 0.000000998 -0.000000820 0.000001404 33 1 0.000001311 0.000000409 0.000000934 34 1 -0.000000135 -0.000000140 -0.000000038 35 1 0.000000312 0.000000900 -0.000000266 36 1 -0.000000861 -0.000000037 -0.000000750 37 1 -0.000001214 -0.000000788 -0.000000609 38 1 -0.000001705 -0.000001519 -0.000000658 39 1 -0.000001440 -0.000001371 -0.000000420 40 1 -0.000000906 -0.000000650 -0.000000427 41 1 0.000000458 0.000000300 0.000000236 42 1 0.000001540 0.000001386 0.000000557 43 1 0.000001522 0.000001518 0.000000459 44 1 0.000000617 0.000000367 0.000000332 45 1 0.000000226 -0.000000136 0.000000286 46 1 -0.000000250 0.000000574 -0.000000576 47 1 -0.000000224 0.000001028 -0.000000832 48 1 0.000000172 0.000001057 -0.000000484 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002303 RMS 0.000000860 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 0.000000027 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 99 DE= -2.77D-11 DEPred=-5.19D-12 R= 5.35D+00 Trust test= 5.35D+00 RLast= 2.21D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 -1 0 0 Eigenvalues --- 0.00157 0.00178 0.00296 0.00364 0.00697 Eigenvalues --- 0.00864 0.01135 0.01364 0.01700 0.01773 Eigenvalues --- 0.01836 0.01870 0.01942 0.02113 0.02126 Eigenvalues --- 0.02183 0.02193 0.02221 0.02230 0.02237 Eigenvalues --- 0.02247 0.02257 0.02267 0.02281 0.02294 Eigenvalues --- 0.02309 0.02314 0.02319 0.02335 0.02398 Eigenvalues --- 0.02503 0.02589 0.02657 0.03785 0.04563 Eigenvalues --- 0.04913 0.05013 0.05395 0.05456 0.05596 Eigenvalues --- 0.05706 0.06005 0.06454 0.06741 0.07318 Eigenvalues --- 0.07668 0.08143 0.08358 0.09533 0.12793 Eigenvalues --- 0.15361 0.15581 0.15891 0.15923 0.15997 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16019 Eigenvalues --- 0.16032 0.16148 0.16222 0.16698 0.17184 Eigenvalues --- 0.19040 0.19604 0.21002 0.22061 0.22226 Eigenvalues --- 0.22689 0.23015 0.23114 0.23780 0.24092 Eigenvalues --- 0.24485 0.24642 0.24897 0.25004 0.25007 Eigenvalues --- 0.25601 0.25792 0.26031 0.26375 0.27399 Eigenvalues --- 0.29704 0.29825 0.30681 0.30976 0.32535 Eigenvalues --- 0.33752 0.34593 0.34792 0.34987 0.35052 Eigenvalues --- 0.35135 0.35297 0.35511 0.35884 0.35953 Eigenvalues --- 0.35992 0.36019 0.36038 0.36067 0.36186 Eigenvalues --- 0.36501 0.36564 0.36675 0.37351 0.38266 Eigenvalues --- 0.39248 0.41472 0.41611 0.42917 0.43099 Eigenvalues --- 0.43465 0.44224 0.46138 0.46511 0.47184 Eigenvalues --- 0.47268 0.47530 0.47986 0.48333 0.48538 Eigenvalues --- 0.48844 0.50069 0.50979 0.52379 0.52864 Eigenvalues --- 0.53092 0.53747 0.54866 0.56152 0.60887 Eigenvalues --- 0.64655 0.68591 1.29232 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 99 98 97 96 95 94 93 92 91 90 RFO step: Lambda=-1.16202941D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.57434432D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003708 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27545 -0.00000 0.00000 0.00000 0.00000 3.27545 R2 3.23734 0.00000 0.00000 -0.00000 -0.00000 3.23734 R3 2.56532 -0.00000 0.00000 -0.00000 -0.00000 2.56532 R4 2.53478 0.00000 0.00000 -0.00000 -0.00000 2.53478 R5 2.65006 -0.00000 0.00000 -0.00000 -0.00000 2.65006 R6 1.83392 -0.00000 0.00000 -0.00000 -0.00000 1.83392 R7 2.54775 0.00000 0.00000 -0.00000 -0.00000 2.54774 R8 2.54093 -0.00000 0.00000 -0.00000 -0.00000 2.54093 R9 2.72097 0.00000 0.00000 0.00000 0.00000 2.72097 R10 2.49165 -0.00000 0.00000 0.00000 0.00000 2.49165 R11 2.56303 0.00000 0.00000 0.00000 0.00000 2.56303 R12 2.48691 -0.00000 0.00000 -0.00000 -0.00000 2.48691 R13 2.45779 0.00000 0.00000 -0.00000 -0.00000 2.45779 R14 2.60049 0.00000 0.00000 0.00000 0.00000 2.60049 R15 2.18994 0.00000 0.00000 0.00000 0.00000 2.18994 R16 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R17 2.03596 -0.00000 0.00000 -0.00000 -0.00000 2.03596 R18 2.92436 -0.00000 0.00000 0.00000 0.00000 2.92436 R19 2.05397 -0.00000 0.00000 -0.00000 -0.00000 2.05397 R20 2.05527 -0.00000 0.00000 -0.00000 -0.00000 2.05527 R21 2.95011 -0.00000 0.00000 -0.00000 -0.00000 2.95011 R22 2.86655 -0.00000 0.00000 0.00000 0.00000 2.86655 R23 2.88940 0.00000 0.00000 0.00000 0.00000 2.88940 R24 2.83308 -0.00000 0.00000 0.00000 0.00000 2.83308 R25 2.06002 -0.00000 0.00000 0.00000 0.00000 2.06002 R26 2.05621 -0.00000 0.00000 0.00000 0.00000 2.05621 R27 2.05719 0.00000 0.00000 0.00000 0.00000 2.05719 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58350 -0.00000 0.00000 0.00000 0.00000 2.58350 R30 2.03345 0.00000 0.00000 -0.00000 -0.00000 2.03345 R31 2.77062 -0.00000 0.00000 0.00000 0.00000 2.77062 R32 2.69818 -0.00000 0.00000 -0.00000 -0.00000 2.69817 R33 2.64210 -0.00000 0.00000 0.00000 0.00000 2.64210 R34 2.64100 -0.00000 0.00000 -0.00000 -0.00000 2.64100 R35 2.61008 -0.00000 0.00000 -0.00000 -0.00000 2.61008 R36 2.04280 0.00000 0.00000 -0.00000 -0.00000 2.04280 R37 2.64216 -0.00000 0.00000 -0.00000 -0.00000 2.64216 R38 2.04139 -0.00000 0.00000 -0.00000 -0.00000 2.04139 R39 2.63992 -0.00000 0.00000 -0.00000 -0.00000 2.63992 R40 2.61246 -0.00000 0.00000 -0.00000 -0.00000 2.61246 R41 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R42 2.04052 0.00000 0.00000 -0.00000 -0.00000 2.04052 R43 2.62831 -0.00000 0.00000 0.00000 0.00000 2.62831 R44 2.62607 -0.00000 0.00000 -0.00000 -0.00000 2.62607 R45 2.61276 -0.00000 0.00000 -0.00000 -0.00000 2.61276 R46 2.03734 -0.00000 0.00000 0.00000 0.00000 2.03734 R47 2.61238 0.00000 0.00000 0.00000 0.00000 2.61238 R48 2.62243 0.00000 0.00000 -0.00000 -0.00000 2.62243 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60803 -0.00000 0.00000 0.00000 0.00000 2.60803 R51 2.04075 -0.00000 0.00000 -0.00000 -0.00000 2.04074 A1 1.56128 -0.00000 0.00000 -0.00000 -0.00000 1.56128 A2 1.86094 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000233 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-9.381617D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901161 8.086267 6.690730 2 9 0 -1.728361 11.014395 3.034135 3 9 0 2.309216 9.219925 -0.088465 4 8 0 1.183018 8.321551 4.465786 5 7 0 1.082120 11.276525 4.991509 6 7 0 2.353317 11.065648 5.388062 7 7 0 2.189138 12.999823 4.228905 8 7 0 -0.473193 7.322548 6.508634 9 7 0 3.562771 4.013025 12.045133 10 6 0 2.973069 12.125767 4.907889 11 6 0 1.006488 12.426889 4.299480 12 6 0 0.044198 10.308587 5.234527 13 6 0 0.064048 9.132850 4.228537 14 6 0 -1.251574 8.307425 4.386447 15 6 0 -1.243554 7.077590 3.477986 16 6 0 -1.419513 7.883125 5.814513 17 6 0 -2.169800 7.365880 8.062209 18 6 0 -0.873575 7.026027 7.791395 19 6 0 2.812870 4.525997 11.325771 20 6 0 0.072002 6.389153 8.713282 21 6 0 -0.186760 6.321701 10.085609 22 6 0 0.705697 5.710443 10.944433 23 6 0 1.886745 5.156840 10.440911 24 6 0 2.159091 5.225076 9.072429 25 6 0 1.257307 5.835994 8.221106 26 6 0 0.181197 9.636754 2.802572 27 6 0 1.215620 9.197563 1.983106 28 6 0 1.303571 9.659249 0.682827 29 6 0 0.394434 10.553033 0.148336 30 6 0 -0.638784 11.002668 0.958327 31 6 0 -0.723224 10.538861 2.255423 32 1 0 4.028645 12.277087 5.059648 33 1 0 0.081404 12.794391 3.887269 34 1 0 1.035044 7.887695 5.321169 35 1 0 -2.084297 8.956787 4.115803 36 1 0 -2.728261 7.215750 8.969667 37 1 0 -1.085778 6.764747 10.490630 38 1 0 0.501001 5.664339 12.004116 39 1 0 3.072658 4.797786 8.685262 40 1 0 1.460774 5.884290 7.161752 41 1 0 1.945474 8.504552 2.369594 42 1 0 0.500673 10.889582 -0.871971 43 1 0 -1.373824 11.707999 0.599939 44 1 0 -0.910506 10.826679 5.195707 45 1 0 0.187967 9.910932 6.236565 46 1 0 -0.384001 6.452767 3.711909 47 1 0 -2.151536 6.493609 3.618082 48 1 0 -1.181214 7.376842 2.433268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829087 0.000000 3 F 8.625004 5.410432 0.000000 4 O 4.656851 4.216297 4.776672 0.000000 5 N 5.378813 3.434942 5.616182 3.003072 0.000000 6 N 6.179255 4.712079 5.779358 3.122541 1.348209 7 N 7.490978 4.551505 5.739488 4.791098 2.185591 8 N 2.551755 5.222769 7.406994 2.813232 4.511608 9 N 9.329702 12.578288 13.263009 9.037318 10.424283 10 C 7.348650 5.181655 5.817918 4.227505 2.074583 11 C 6.311006 3.328008 5.588898 4.112496 1.344604 12 C 3.966658 2.912362 5.886402 2.415821 1.439877 13 C 3.993769 2.859989 4.866710 1.402351 2.492777 14 C 2.842493 3.063291 5.791089 2.435926 3.824628 15 C 3.753240 3.991299 5.470955 2.900248 5.032948 16 C 1.733293 4.198897 7.108839 2.963857 4.295423 17 C 1.713126 6.228005 9.483277 5.008888 5.941155 18 C 2.539031 6.266519 8.776989 4.119179 5.452600 19 C 8.173694 11.466181 12.351980 8.007624 9.417431 20 C 3.976255 7.542339 9.512578 4.796847 6.225620 21 C 4.691147 8.609366 10.869286 6.120303 7.218739 22 C 6.062009 9.830023 11.688139 7.001328 8.158448 23 C 6.750514 10.111393 11.294020 6.797996 8.233709 24 C 6.282121 9.224396 9.995166 5.635782 7.377928 25 C 4.969772 7.914210 9.033630 4.503992 6.329327 26 C 5.198338 2.365994 3.613904 2.345140 2.879575 27 C 6.351739 3.615600 2.342618 2.632899 3.659288 28 C 7.499930 4.069113 1.341349 4.014317 4.607533 29 C 7.729735 3.612056 2.345132 4.923592 4.944965 30 C 6.817932 2.344418 3.600646 4.775942 4.393525 31 C 5.516392 1.357507 4.053282 3.665505 3.359997 32 H 8.261090 6.232192 6.229425 4.908822 3.112520 33 H 6.238712 2.677961 5.791926 4.642687 2.127133 34 H 4.172390 4.758485 5.715111 0.970468 3.405153 35 H 2.838190 2.351689 6.086713 3.346844 4.021721 36 H 2.445658 7.117586 10.556639 6.066782 6.843583 37 H 4.413758 8.606493 11.378538 6.623430 7.436145 38 H 6.758144 10.679593 12.733513 8.021992 9.000611 39 H 7.104841 9.676324 9.854768 5.813058 7.718816 40 H 4.908873 7.316131 8.025706 3.644945 5.824907 41 H 6.506693 4.498666 2.585754 2.238045 3.911989 42 H 8.753599 4.499093 2.583111 5.962552 5.904930 43 H 7.248962 2.555797 4.497688 5.740231 5.050120 44 H 3.702386 2.318731 6.393022 3.345340 2.052953 45 H 3.616404 3.891722 6.706951 2.579132 2.052930 46 H 4.228214 4.803658 5.417880 2.552692 5.201494 47 H 3.541139 4.577944 6.408556 3.896052 5.934569 48 H 4.646233 3.727224 4.683929 3.257790 5.184091 6 7 8 9 10 6 N 0.000000 7 N 2.260892 0.000000 8 N 4.822410 6.672078 0.000000 9 N 9.773375 11.989280 7.608861 0.000000 10 C 1.318526 1.356297 6.124543 10.821487 0.000000 11 C 2.202711 1.316014 5.755356 11.718482 2.080451 12 C 2.434902 3.585358 3.287472 9.919618 3.462243 13 C 3.212625 4.412424 2.960517 9.977617 4.228649 14 C 4.648254 5.820817 2.465672 10.013753 5.718325 15 C 5.700042 6.886225 3.136604 10.290205 6.731168 16 C 4.954246 6.458878 1.300604 8.866873 6.173876 17 C 6.426347 8.089244 2.300858 7.743880 7.684749 18 C 5.701525 7.599854 1.376120 6.844971 7.008468 19 C 8.845033 11.070695 6.467126 1.158867 9.948436 20 C 6.175038 8.263949 2.455389 5.378911 7.470337 21 C 7.143107 9.194737 3.725384 4.819616 8.395265 22 C 7.890890 10.021676 4.864666 3.500805 9.096001 23 C 7.788645 10.009638 5.071725 2.586678 8.964395 24 C 6.908297 9.160094 4.230999 3.503762 8.100956 25 C 6.047864 8.253873 2.852549 4.823023 7.313173 26 C 3.666688 4.168511 4.417994 11.335179 4.292097 27 C 4.046951 4.522005 5.181522 11.559971 4.496372 28 C 5.021868 4.951599 6.523579 12.887429 5.169341 29 C 5.617359 5.085153 7.186251 13.940726 5.637039 30 C 5.345950 4.762609 6.661578 13.763191 5.468627 31 C 4.422221 4.293346 5.338258 12.521770 4.818344 32 H 2.093362 2.143891 6.849348 10.830917 1.077111 33 H 3.225294 2.145101 6.092636 12.481308 3.138543 34 H 3.441178 5.353394 2.001061 8.161749 4.678461 35 H 5.075269 5.883976 3.315424 10.918078 6.020531 36 H 7.312457 8.950482 3.339673 7.700196 8.550524 37 H 7.507418 9.423930 4.067271 5.621162 8.739667 38 H 8.739416 10.821878 5.822288 3.478930 9.910480 39 H 7.118643 9.376201 4.866743 3.484938 8.244863 40 H 5.548791 7.730648 2.497074 5.636260 6.806098 41 H 3.979535 4.870716 4.937483 10.789138 4.540055 42 H 6.530796 5.772604 8.255027 14.950419 6.406846 43 H 6.101665 5.247180 7.413231 14.648381 6.134203 44 H 3.278208 3.907051 3.767487 10.646630 4.105195 45 H 2.596550 4.192450 2.685309 8.939467 3.798378 46 H 5.619704 7.053529 2.930213 9.537923 6.699495 47 H 6.658082 7.845085 3.443728 10.479588 7.723107 48 H 5.901780 6.797168 4.136768 11.234260 6.777471 11 12 13 14 15 11 C 0.000000 12 C 2.507493 0.000000 13 C 3.426941 1.547503 0.000000 14 C 4.698552 2.530397 1.561129 0.000000 15 C 5.861104 3.896547 2.548969 1.529006 0.000000 16 C 5.369040 2.891660 2.505610 1.499202 2.477742 17 C 7.061214 4.642962 4.775908 3.903956 4.685738 18 C 6.700554 4.260879 4.244031 3.657668 4.329555 19 C 10.726410 8.843481 8.896620 8.886682 9.195267 20 C 7.537186 5.240656 5.257459 4.914583 5.441779 21 C 8.495672 6.283439 6.501596 6.128407 6.734156 22 C 9.452858 7.360947 7.564909 7.320001 7.836868 23 C 9.557491 7.552610 7.597662 7.512108 7.872126 24 C 8.716402 6.711509 6.566825 6.564445 6.804968 25 C 7.673459 5.513201 5.313543 5.206445 5.503913 26 C 3.272109 2.526763 1.516911 2.515672 3.005897 27 C 3.979682 3.630198 2.524335 3.557448 3.574422 28 C 4.563800 4.767141 3.792832 4.698191 4.578834 29 C 4.595427 5.104092 4.332911 5.070866 5.084121 30 C 3.987309 4.385670 3.832032 4.403618 4.703261 31 C 3.276389 3.084967 2.547518 3.130451 3.707533 32 H 3.119893 4.447628 5.127865 6.640190 7.571823 33 H 1.077384 2.827669 3.677452 4.707321 5.882588 34 H 4.652843 2.617251 1.920180 2.505694 3.040659 35 H 4.650624 2.758513 2.158494 1.090114 2.155236 36 H 7.931895 5.586003 5.826711 4.937434 5.690518 37 H 8.646836 6.439120 6.792924 6.298285 7.021391 38 H 10.263967 8.222229 8.525322 8.251442 8.816782 39 H 9.039212 7.172732 6.907019 7.035365 7.137431 40 H 7.155738 5.029442 4.594315 4.575012 4.723080 41 H 4.471117 3.882942 2.718491 3.785191 3.665332 42 H 5.418770 6.151035 5.412202 6.114643 6.041170 43 H 4.457499 5.044655 4.676066 5.090824 5.453514 44 H 2.653066 1.086915 2.180420 2.667933 4.137288 45 H 3.279073 1.087603 2.157068 2.840149 4.205572 46 H 6.161886 4.167622 2.765954 2.155793 1.088097 47 H 6.755829 4.689157 3.499580 2.165697 1.088619 48 H 5.811348 4.236014 2.803075 2.164681 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.425409 0.000000 18 C 2.222775 1.367128 0.000000 19 C 7.717340 6.598695 5.686109 0.000000 20 C 3.586005 2.530527 1.466151 4.220048 0.000000 21 C 4.711686 3.019421 2.496238 3.709493 1.398137 22 C 5.962646 4.395017 3.763842 2.447143 2.416661 23 C 6.306150 5.195540 4.258304 1.427813 2.792237 24 C 5.521381 4.933851 3.752537 2.448201 2.416610 25 C 4.140991 3.756443 2.478203 3.711443 1.397559 26 C 3.835267 6.192563 5.728595 10.280587 6.745022 27 C 4.832323 7.195250 6.543434 10.566935 7.381754 28 C 6.074866 8.472256 7.887051 11.912200 8.757768 29 C 6.521072 8.908571 8.512578 12.927067 9.528912 30 C 5.824399 8.126215 7.909464 12.702169 9.051468 31 C 4.494983 6.773415 6.558171 11.442453 7.717280 32 H 7.039826 8.459081 7.685560 10.041006 7.979463 33 H 5.485212 7.208799 7.030521 11.452448 8.019823 34 H 2.503649 4.249308 3.238413 7.107526 3.831384 35 H 2.116673 4.255868 4.324773 9.777412 5.690271 36 H 3.480403 1.076056 2.205488 6.594705 2.930950 37 H 4.819566 2.726480 2.720140 4.572628 2.154180 38 H 6.850005 5.056387 4.635803 2.664716 3.396908 39 H 6.159555 5.870832 4.619178 2.667142 3.396641 40 H 3.755855 4.023307 2.673798 4.583904 2.142620 41 H 4.855592 7.116032 6.287209 9.838413 6.944580 42 H 7.578585 9.968323 9.584859 13.950856 10.597862 43 H 6.467112 8.670239 8.595822 13.570300 9.808510 44 H 3.050659 4.666882 4.602600 9.546718 5.747199 45 H 2.621853 3.920373 3.444857 7.860512 4.307029 46 H 2.745752 4.790403 4.148556 8.479583 5.022521 47 H 2.700171 4.528957 4.396953 9.376849 5.560224 48 H 3.427233 5.715102 5.378405 10.156605 6.479557 21 22 23 24 25 21 C 0.000000 22 C 1.381194 0.000000 23 C 2.404696 1.398172 0.000000 24 C 2.780672 2.419160 1.396986 0.000000 25 C 2.407823 2.781465 2.405197 1.382456 0.000000 26 C 8.010468 9.054332 9.017912 7.917454 6.705543 27 C 8.711360 9.629404 9.397463 8.181032 7.086221 28 C 10.088241 11.011407 10.762526 9.527813 8.452519 29 C 10.816254 11.836524 11.716783 10.542324 9.389603 30 C 10.267573 11.381459 11.422408 10.346368 9.112500 31 C 8.909773 10.042626 10.138062 9.111291 7.850404 32 H 8.859828 9.423031 9.178434 8.326375 7.691737 33 H 8.965883 10.018765 10.224562 9.407296 8.281558 34 H 5.161882 6.039039 5.864701 4.735501 3.559285 35 H 6.795800 8.059343 8.379485 7.516659 6.144851 36 H 2.916141 4.237655 5.263264 5.278215 4.283553 37 H 1.081002 2.127646 3.379901 3.861484 3.391662 38 H 2.141450 1.080256 2.149756 3.396616 3.861687 39 H 3.860970 3.396955 2.148863 1.080315 2.142152 40 H 3.384470 3.861223 3.385782 2.138433 1.079797 41 H 8.297478 9.103404 8.738236 7.465158 6.467996 42 H 11.891453 12.903214 12.758010 11.564085 10.430498 43 H 10.972660 12.136872 12.263512 11.238010 9.974242 44 H 6.688033 7.863577 8.214856 7.471905 6.225705 45 H 5.276185 6.330574 6.569913 5.821057 4.656931 46 H 6.378098 7.351728 7.219084 6.058855 4.838095 47 H 6.761567 7.902692 8.040252 7.066865 5.765457 48 H 7.788490 8.875655 8.857941 7.737324 6.466813 26 27 28 29 30 26 C 0.000000 27 C 1.390843 0.000000 28 C 2.398656 1.382612 0.000000 29 C 2.816027 2.424465 1.382412 0.000000 30 C 2.437074 2.783414 2.377692 1.387731 0.000000 31 C 1.389658 2.373258 2.711950 2.385199 1.380110 32 H 5.183494 5.182826 5.782358 6.348294 6.342702 33 H 3.340240 4.224861 4.646640 4.370503 3.508225 34 H 3.183016 3.590408 4.972397 5.854282 5.615973 35 H 2.705438 3.936474 4.874057 4.942966 4.030483 36 H 7.235970 8.264006 9.534047 9.935017 9.104297 37 H 8.304209 9.142920 10.501434 11.113289 10.441484 38 H 10.027500 10.649647 12.032249 12.824594 12.320971 39 H 8.147527 8.229552 9.529032 10.638368 10.582102 40 H 5.892432 6.152743 7.500100 8.492482 8.311945 41 H 2.140567 1.078112 2.142557 3.396468 3.861432 42 H 3.895370 3.394929 2.139103 1.079619 2.158967 43 H 3.399962 3.862727 3.372343 2.159775 1.079916 44 H 2.887011 4.182730 5.160534 5.220508 4.249728 45 H 3.444928 4.433608 5.670267 6.125476 5.453000 46 H 3.359184 3.616829 4.722792 5.487914 5.324353 47 H 3.998257 4.617602 5.529445 5.916082 5.449250 48 H 2.664536 3.043433 3.800998 4.218030 3.951746 31 32 33 34 35 31 C 0.000000 32 H 5.784926 0.000000 33 H 2.897890 4.150035 0.000000 34 H 4.418030 5.319474 5.200113 0.000000 35 H 2.795799 7.020207 4.412448 3.510863 0.000000 36 H 7.755276 9.303824 8.052715 5.284459 5.196719 37 H 9.066092 9.275710 9.017944 5.699318 6.814726 38 H 10.967986 10.217551 10.811888 7.063306 8.930255 39 H 9.418678 8.366537 9.793571 5.001652 8.048070 40 H 7.106824 7.202823 7.770097 2.753656 5.593351 41 H 3.357589 5.080159 4.917400 3.149792 4.415068 42 H 3.376613 7.039592 5.143388 6.903033 5.941015 43 H 2.128566 7.028481 3.755593 6.533559 4.520536 44 H 2.960267 5.149506 2.562769 3.526831 2.457738 45 H 4.132077 4.662042 3.720872 2.376758 3.251339 46 H 4.351160 7.430381 6.361097 2.581168 3.053565 47 H 4.501220 8.586115 6.690167 3.872760 2.513861 48 H 3.199961 7.619246 5.749623 3.675968 2.478450 36 37 38 39 40 36 H 0.000000 37 H 2.283524 0.000000 38 H 4.694986 2.453448 0.000000 39 H 6.291112 4.941749 4.287088 0.000000 40 H 4.752826 4.282705 4.941460 2.469766 0.000000 41 H 8.189369 8.841190 10.147774 7.409340 5.483200 42 H 10.990035 12.191791 13.895926 11.621781 9.513960 43 H 9.595162 11.060944 13.042088 11.527997 9.219974 44 H 5.530444 6.675794 8.660055 8.024347 5.823703 45 H 4.820604 5.442239 7.169113 6.360960 4.323176 46 H 5.807040 6.822088 8.376488 6.278670 3.953199 47 H 5.430797 6.959976 8.834546 7.472906 5.096827 48 H 6.718914 8.081141 9.867301 7.989642 5.618395 41 42 43 44 45 41 H 0.000000 42 H 4.275928 0.000000 43 H 4.940800 2.519933 0.000000 44 H 4.640669 6.229935 4.702390 0.000000 45 H 4.474394 7.182397 6.118840 1.768791 0.000000 46 H 3.382024 6.440491 6.187211 4.648653 4.319716 47 H 4.731607 6.820510 6.074857 4.775411 4.899777 48 H 3.324449 5.108100 4.707135 4.427836 4.770884 46 47 48 46 H 0.000000 47 H 1.770494 0.000000 48 H 1.767593 1.767883 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393420 0.0703520 0.0656438 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.7054513004 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.6656287552 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65150.chk" B after Tr= -0.000019 -0.000013 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= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2839 876. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 3451 3280. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54787844 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 -0.000000257 0.000000539 -0.000000520 2 9 0.000000978 0.000001039 0.000000266 3 9 0.000001021 0.000000760 0.000000446 4 8 0.000000142 -0.000000040 0.000000139 5 7 0.000000619 -0.000000105 0.000000757 6 7 0.000000688 -0.000000429 0.000001006 7 7 0.000001368 -0.000000143 0.000001418 8 7 -0.000000451 -0.000000010 -0.000000501 9 7 -0.000002167 -0.000002269 -0.000000573 10 6 0.000000950 -0.000000523 0.000000986 11 6 0.000001149 -0.000000013 0.000000970 12 6 0.000000529 0.000000064 0.000000311 13 6 0.000000262 0.000000487 0.000000117 14 6 0.000000190 0.000000654 -0.000000315 15 6 -0.000000078 0.000000850 -0.000000514 16 6 -0.000000232 0.000000261 -0.000000367 17 6 -0.000000762 0.000000046 -0.000000629 18 6 -0.000000774 -0.000000192 -0.000000558 19 6 -0.000001752 -0.000001973 -0.000000452 20 6 -0.000001039 -0.000000662 -0.000000449 21 6 -0.000001238 -0.000000902 -0.000000525 22 6 -0.000001552 -0.000001285 -0.000000610 23 6 -0.000001621 -0.000001511 -0.000000439 24 6 -0.000001395 -0.000001270 -0.000000536 25 6 -0.000001029 -0.000000894 -0.000000535 26 6 0.000000721 0.000000603 0.000000213 27 6 0.000000702 0.000000527 0.000000315 28 6 0.000000948 0.000000881 0.000000358 29 6 0.000001342 0.000001170 0.000000457 30 6 0.000001286 0.000001237 0.000000450 31 6 0.000000951 0.000001028 0.000000252 32 1 0.000000979 -0.000000831 0.000001419 33 1 0.000001276 0.000000470 0.000000896 34 1 -0.000000128 -0.000000134 -0.000000071 35 1 0.000000292 0.000000901 -0.000000272 36 1 -0.000000827 -0.000000058 -0.000000746 37 1 -0.000001178 -0.000000750 -0.000000627 38 1 -0.000001682 -0.000001506 -0.000000615 39 1 -0.000001386 -0.000001431 -0.000000433 40 1 -0.000000926 -0.000000665 -0.000000446 41 1 0.000000463 0.000000314 0.000000255 42 1 0.000001548 0.000001383 0.000000562 43 1 0.000001511 0.000001521 0.000000468 44 1 0.000000612 0.000000361 0.000000314 45 1 0.000000222 -0.000000145 0.000000284 46 1 -0.000000251 0.000000569 -0.000000584 47 1 -0.000000227 0.000001035 -0.000000834 48 1 0.000000203 0.000001040 -0.000000505 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002269 RMS 0.000000860 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000154 RMS 0.000000037 Search for a local minimum. Step number 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 18 100 DE= -1.73D-11 DEPred=-9.38D-12 R= 1.84D+00 Trust test= 1.84D+00 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 -1 0 0 Eigenvalues --- 0.00160 0.00210 0.00289 0.00359 0.00691 Eigenvalues --- 0.00860 0.01137 0.01367 0.01699 0.01769 Eigenvalues --- 0.01833 0.01869 0.01942 0.02113 0.02126 Eigenvalues --- 0.02183 0.02193 0.02221 0.02230 0.02237 Eigenvalues --- 0.02247 0.02257 0.02268 0.02281 0.02293 Eigenvalues --- 0.02309 0.02316 0.02320 0.02335 0.02398 Eigenvalues --- 0.02503 0.02589 0.02657 0.03778 0.04561 Eigenvalues --- 0.04869 0.05009 0.05390 0.05447 0.05595 Eigenvalues --- 0.05707 0.06010 0.06428 0.06734 0.07243 Eigenvalues --- 0.07620 0.08141 0.08313 0.09529 0.12791 Eigenvalues --- 0.15309 0.15548 0.15893 0.15920 0.15998 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16019 Eigenvalues --- 0.16032 0.16153 0.16222 0.16699 0.17166 Eigenvalues --- 0.19034 0.19610 0.21011 0.22063 0.22184 Eigenvalues --- 0.22708 0.23008 0.23072 0.23784 0.24081 Eigenvalues --- 0.24483 0.24640 0.24894 0.25002 0.25007 Eigenvalues --- 0.25602 0.25763 0.26000 0.26368 0.27402 Eigenvalues --- 0.29688 0.29794 0.30657 0.30959 0.32538 Eigenvalues --- 0.33759 0.34564 0.34794 0.34989 0.35052 Eigenvalues --- 0.35135 0.35302 0.35513 0.35884 0.35953 Eigenvalues --- 0.35991 0.36018 0.36037 0.36069 0.36185 Eigenvalues --- 0.36501 0.36562 0.36669 0.37354 0.38247 Eigenvalues --- 0.39238 0.41455 0.41590 0.42922 0.43089 Eigenvalues --- 0.43428 0.44206 0.46137 0.46490 0.47202 Eigenvalues --- 0.47259 0.47527 0.47981 0.48325 0.48518 Eigenvalues --- 0.48837 0.50045 0.50976 0.52341 0.52870 Eigenvalues --- 0.53069 0.53745 0.54870 0.56123 0.60857 Eigenvalues --- 0.64641 0.68534 1.29243 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 100 99 98 97 96 95 94 93 92 91 RFO step: Lambda=-3.25270399D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.60233882D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005376 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27545 0.00000 0.00000 0.00000 0.00000 3.27545 R2 3.23734 -0.00000 0.00000 0.00000 0.00000 3.23734 R3 2.56532 0.00000 0.00000 0.00000 0.00000 2.56532 R4 2.53478 0.00000 0.00000 -0.00000 -0.00000 2.53478 R5 2.65006 0.00000 0.00000 -0.00000 -0.00000 2.65006 R6 1.83392 -0.00000 0.00000 -0.00000 -0.00000 1.83392 R7 2.54774 0.00000 0.00000 0.00000 0.00000 2.54775 R8 2.54093 0.00000 0.00000 0.00000 0.00000 2.54093 R9 2.72097 -0.00000 0.00000 -0.00000 -0.00000 2.72097 R10 2.49165 0.00000 0.00000 -0.00000 -0.00000 2.49165 R11 2.56303 -0.00000 0.00000 -0.00000 -0.00000 2.56303 R12 2.48691 0.00000 0.00000 0.00000 0.00000 2.48691 R13 2.45779 -0.00000 0.00000 0.00000 0.00000 2.45779 R14 2.60049 0.00000 0.00000 -0.00000 -0.00000 2.60049 R15 2.18994 -0.00000 0.00000 -0.00000 -0.00000 2.18994 R16 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R17 2.03596 0.00000 0.00000 0.00000 0.00000 2.03596 R18 2.92436 -0.00000 0.00000 -0.00000 -0.00000 2.92436 R19 2.05397 -0.00000 0.00000 -0.00000 -0.00000 2.05397 R20 2.05527 -0.00000 0.00000 0.00000 0.00000 2.05527 R21 2.95011 0.00000 0.00000 0.00000 0.00000 2.95011 R22 2.86655 0.00000 0.00000 -0.00000 -0.00000 2.86655 R23 2.88940 -0.00000 0.00000 -0.00000 -0.00000 2.88940 R24 2.83308 0.00000 0.00000 -0.00000 -0.00000 2.83308 R25 2.06002 0.00000 0.00000 -0.00000 -0.00000 2.06002 R26 2.05621 -0.00000 0.00000 -0.00000 -0.00000 2.05621 R27 2.05719 -0.00000 0.00000 -0.00000 -0.00000 2.05719 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58350 0.00000 0.00000 -0.00000 -0.00000 2.58350 R30 2.03345 -0.00000 0.00000 0.00000 0.00000 2.03345 R31 2.77062 0.00000 0.00000 -0.00000 -0.00000 2.77062 R32 2.69817 0.00000 0.00000 0.00000 0.00000 2.69818 R33 2.64210 0.00000 0.00000 -0.00000 -0.00000 2.64210 R34 2.64100 0.00000 0.00000 0.00000 0.00000 2.64100 R35 2.61008 -0.00000 0.00000 0.00000 0.00000 2.61008 R36 2.04280 -0.00000 0.00000 0.00000 0.00000 2.04280 R37 2.64216 0.00000 0.00000 -0.00000 -0.00000 2.64216 R38 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R39 2.63992 0.00000 0.00000 0.00000 0.00000 2.63992 R40 2.61246 0.00000 0.00000 -0.00000 -0.00000 2.61246 R41 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R42 2.04052 0.00000 0.00000 0.00000 0.00000 2.04052 R43 2.62831 -0.00000 0.00000 -0.00000 -0.00000 2.62831 R44 2.62607 0.00000 0.00000 0.00000 0.00000 2.62607 R45 2.61276 0.00000 0.00000 0.00000 0.00000 2.61276 R46 2.03734 -0.00000 0.00000 0.00000 0.00000 2.03734 R47 2.61238 -0.00000 0.00000 -0.00000 -0.00000 2.61238 R48 2.62243 0.00000 0.00000 0.00000 0.00000 2.62243 R49 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60803 -0.00000 0.00000 -0.00000 -0.00000 2.60803 R51 2.04074 0.00000 0.00000 0.00000 0.00000 2.04075 A1 1.56128 0.00000 0.00000 0.00000 0.00000 1.56128 A2 1.86094 0.00000 0.00000 0.00000 0.00000 1.86094 A3 1.91584 -0.00000 0.00000 -0.00000 -0.00000 1.91584 A4 2.12337 0.00000 0.00000 0.00000 0.00000 2.12337 A5 2.24138 0.00000 0.00000 -0.00000 -0.00000 2.24138 A6 1.78269 0.00000 0.00000 -0.00000 -0.00000 1.78269 A7 1.78443 0.00000 0.00000 -0.00000 -0.00000 1.78443 A8 1.95915 -0.00000 0.00000 -0.00000 -0.00000 1.95915 A9 2.01394 0.00000 0.00000 0.00000 0.00000 2.01394 A10 2.12032 -0.00000 0.00000 -0.00000 -0.00000 2.12032 A11 2.14890 0.00000 0.00000 0.00000 0.00000 2.14890 A12 1.92785 0.00000 0.00000 0.00000 0.00000 1.92785 A13 2.13772 0.00000 0.00000 0.00000 0.00000 2.13772 A14 2.21756 -0.00000 0.00000 -0.00000 -0.00000 2.21756 A15 1.97336 0.00000 0.00000 0.00000 0.00000 1.97336 A16 1.88252 -0.00000 0.00000 -0.00000 -0.00000 1.88252 A17 1.88178 -0.00000 0.00000 0.00000 0.00000 1.88178 A18 1.92858 -0.00000 0.00000 -0.00000 -0.00000 1.92858 A19 1.89594 -0.00000 0.00000 -0.00000 -0.00000 1.89594 A20 1.90001 0.00000 0.00000 -0.00000 -0.00000 1.90001 A21 1.91750 0.00000 0.00000 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-0.00000 -0.00000 -0.01415 D103 -0.00351 0.00000 0.00000 -0.00000 -0.00000 -0.00351 D104 3.13152 -0.00000 0.00000 -0.00000 -0.00000 3.13152 D105 0.03078 -0.00000 0.00000 -0.00000 -0.00000 0.03077 D106 -3.13430 -0.00000 0.00000 -0.00000 -0.00000 -3.13430 D107 -3.11498 -0.00000 0.00000 0.00000 0.00000 -3.11498 D108 0.00313 -0.00000 0.00000 -0.00000 -0.00000 0.00313 D109 -3.14026 -0.00000 0.00000 -0.00000 -0.00000 -3.14026 D110 -0.00066 -0.00000 0.00000 0.00000 0.00000 -0.00066 D111 0.00795 0.00000 0.00000 0.00000 0.00000 0.00795 D112 -3.13564 0.00000 0.00000 0.00000 0.00000 -3.13564 D113 -3.13826 0.00000 0.00000 0.00000 0.00000 -3.13826 D114 -0.00363 0.00000 0.00000 -0.00000 -0.00000 -0.00363 D115 0.00534 -0.00000 0.00000 -0.00000 -0.00000 0.00533 D116 3.13996 -0.00000 0.00000 -0.00000 -0.00000 3.13996 D117 -0.00564 0.00000 0.00000 0.00000 0.00000 -0.00564 D118 3.13151 0.00000 0.00000 -0.00000 -0.00000 3.13151 D119 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D120 -0.00302 0.00000 0.00000 0.00000 0.00000 -0.00302 D121 3.11986 -0.00000 0.00000 -0.00000 -0.00000 3.11986 D122 0.00151 -0.00000 0.00000 -0.00000 -0.00000 0.00151 D123 -0.01739 0.00000 0.00000 -0.00000 -0.00000 -0.01739 D124 -3.13574 0.00000 0.00000 0.00000 0.00000 -3.13574 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000338 0.000006 NO RMS Displacement 0.000054 0.000004 NO Predicted change in Energy=-2.541115D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901144 8.086290 6.690734 2 9 0 -1.728373 11.014374 3.034126 3 9 0 2.309243 9.219955 -0.088451 4 8 0 1.183028 8.321564 4.465792 5 7 0 1.082094 11.276539 4.991514 6 7 0 2.353292 11.065676 5.388072 7 7 0 2.189096 12.999848 4.228912 8 7 0 -0.473189 7.322533 6.508626 9 7 0 3.562750 4.012980 12.045124 10 6 0 2.973034 12.125801 4.907900 11 6 0 1.006452 12.426901 4.299483 12 6 0 0.044182 10.308588 5.234527 13 6 0 0.064051 9.132851 4.228538 14 6 0 -1.251564 8.307413 4.386441 15 6 0 -1.243524 7.077574 3.477985 16 6 0 -1.419506 7.883118 5.814508 17 6 0 -2.169784 7.365905 8.062214 18 6 0 -0.873566 7.026031 7.791393 19 6 0 2.812856 4.525962 11.325764 20 6 0 0.072007 6.389151 8.713279 21 6 0 -0.186712 6.321783 10.085618 22 6 0 0.705739 5.710514 10.944442 23 6 0 1.886736 5.156817 10.440905 24 6 0 2.159040 5.224970 9.072411 25 6 0 1.257263 5.835899 8.221089 26 6 0 0.181203 9.636756 2.802573 27 6 0 1.215635 9.197578 1.983113 28 6 0 1.303589 9.659266 0.682835 29 6 0 0.394444 10.553040 0.148339 30 6 0 -0.638784 11.002662 0.958324 31 6 0 -0.723226 10.538853 2.255419 32 1 0 4.028608 12.277133 5.059663 33 1 0 0.081366 12.794392 3.887267 34 1 0 1.035053 7.887701 5.321172 35 1 0 -2.084293 8.956765 4.115789 36 1 0 -2.728240 7.215785 8.969677 37 1 0 -1.085688 6.764907 10.490647 38 1 0 0.501078 5.664476 12.004134 39 1 0 3.072569 4.797607 8.685234 40 1 0 1.460695 5.884133 7.161725 41 1 0 1.945496 8.504576 2.369606 42 1 0 0.500685 10.889590 -0.871967 43 1 0 -1.373831 11.707985 0.599932 44 1 0 -0.910527 10.826669 5.195702 45 1 0 0.187951 9.910934 6.236566 46 1 0 -0.383970 6.452757 3.711922 47 1 0 -2.151503 6.493588 3.618071 48 1 0 -1.181170 7.376822 2.433267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829064 0.000000 3 F 8.625004 5.410432 0.000000 4 O 4.656843 4.216297 4.776673 0.000000 5 N 5.378776 3.434942 5.616180 3.003073 0.000000 6 N 6.179221 4.712079 5.779355 3.122542 1.348209 7 N 7.490939 4.551503 5.739482 4.791098 2.185591 8 N 2.551755 5.222771 7.406995 2.813235 4.511618 9 N 9.329699 12.578299 13.263014 9.037325 10.424316 10 C 7.348614 5.181654 5.817911 4.227506 2.074583 11 C 6.310966 3.328007 5.588894 4.112497 1.344604 12 C 3.966623 2.912362 5.886401 2.415820 1.439876 13 C 3.993756 2.859988 4.866710 1.402351 2.492778 14 C 2.842495 3.063289 5.791091 2.435926 3.824628 15 C 3.753261 3.991301 5.470961 2.900246 5.032948 16 C 1.733293 4.198891 7.108842 2.963858 4.295419 17 C 1.713126 6.227989 9.483277 5.008880 5.941125 18 C 2.539030 6.266512 8.776989 4.119176 5.452591 19 C 8.173691 11.466190 12.351984 8.007630 9.417459 20 C 3.976254 7.542337 9.512578 4.796846 6.225622 21 C 4.691147 8.609336 10.869263 6.120274 7.218682 22 C 6.062008 9.830001 11.688119 7.001306 8.158408 23 C 6.750511 10.111398 11.294023 6.798000 8.233730 24 C 6.282118 9.224428 9.995192 5.635816 7.378009 25 C 4.969768 7.914241 9.033657 4.504030 6.329407 26 C 5.198327 2.365994 3.613904 2.345141 2.879575 27 C 6.351735 3.615600 2.342618 2.632900 3.659287 28 C 7.499926 4.069113 1.341349 4.014318 4.607532 29 C 7.729728 3.612056 2.345132 4.923592 4.944963 30 C 6.817920 2.344418 3.600646 4.775942 4.393524 31 C 5.516377 1.357507 4.053282 3.665505 3.359997 32 H 8.261055 6.232190 6.229417 4.908822 3.112520 33 H 6.238672 2.677960 5.791923 4.642687 2.127133 34 H 4.172384 4.758486 5.715111 0.970468 3.405159 35 H 2.838189 2.351686 6.086712 3.346845 4.021722 36 H 2.445660 7.117568 10.556638 6.066773 6.843547 37 H 4.413759 8.606434 11.378494 6.623377 7.436031 38 H 6.758144 10.679555 12.733480 8.021955 9.000537 39 H 7.104837 9.676376 9.854815 5.813116 7.718945 40 H 4.908867 7.316188 8.025758 3.645027 5.825049 41 H 6.506692 4.498666 2.585754 2.238046 3.911987 42 H 8.753593 4.499093 2.583111 5.962552 5.904928 43 H 7.248947 2.555797 4.497688 5.740231 5.050119 44 H 3.702345 2.318732 6.393022 3.345339 2.052952 45 H 3.616367 3.891723 6.706950 2.579131 2.052930 46 H 4.228229 4.803663 5.417898 2.552693 5.201497 47 H 3.541175 4.577941 6.408560 3.896053 5.934569 48 H 4.646255 3.727231 4.683929 3.257780 5.184090 6 7 8 9 10 6 N 0.000000 7 N 2.260892 0.000000 8 N 4.822423 6.672088 0.000000 9 N 9.773416 11.989324 7.608860 0.000000 10 C 1.318526 1.356297 6.124555 10.821535 0.000000 11 C 2.202711 1.316014 5.755365 11.718519 2.080451 12 C 2.434902 3.585358 3.287481 9.919639 3.462243 13 C 3.212625 4.412423 2.960521 9.977625 4.228648 14 C 4.648255 5.820816 2.465670 10.013751 5.718325 15 C 5.700042 6.886224 3.136591 10.290184 6.731167 16 C 4.954244 6.458873 1.300605 8.866873 6.173873 17 C 6.426318 8.089212 2.300859 7.743877 7.684718 18 C 5.701517 7.599846 1.376120 6.844969 7.008461 19 C 8.845069 11.070733 6.467126 1.158867 9.948477 20 C 6.175043 8.263954 2.455389 5.378909 7.470343 21 C 7.143044 9.194673 3.725378 4.819616 8.395200 22 C 7.890845 10.021630 4.864662 3.500805 9.095954 23 C 7.788672 10.009666 5.071725 2.586678 8.964426 24 C 6.908396 9.160192 4.231003 3.503762 8.101062 25 C 6.047961 8.253966 2.852555 4.823023 7.313273 26 C 3.666687 4.168508 4.417996 11.335188 4.292094 27 C 4.046949 4.522000 5.181524 11.559977 4.496367 28 C 5.021865 4.951593 6.523581 12.887435 5.169335 29 C 5.617356 5.085147 7.186252 13.940734 5.637032 30 C 5.345948 4.762604 6.661579 13.763201 5.468622 31 C 4.422220 4.293342 5.338259 12.521779 4.818340 32 H 2.093362 2.143891 6.849361 10.830971 1.077111 33 H 3.225294 2.145101 6.092643 12.481341 3.138543 34 H 3.441186 5.353400 2.001064 8.161755 4.678468 35 H 5.075271 5.883975 3.315425 10.918080 6.020531 36 H 7.312422 8.950443 3.339673 7.700188 8.550486 37 H 7.507294 9.423800 4.067258 5.621164 8.739535 38 H 8.739332 10.821791 5.822281 3.478930 9.910390 39 H 7.118801 9.376358 4.866751 3.484937 8.245034 40 H 5.548961 7.730806 2.497086 5.636261 6.806271 41 H 3.979532 4.870711 4.937485 10.789143 4.540049 42 H 6.530792 5.772597 8.255028 14.950427 6.406839 43 H 6.101663 5.247175 7.413232 14.648391 6.134199 44 H 3.278208 3.907051 3.767493 10.646650 4.105195 45 H 2.596550 4.192451 2.685320 8.939490 3.798379 46 H 5.619707 7.053534 2.930192 9.537891 6.699498 47 H 6.658084 7.845084 3.443718 10.479567 7.723106 48 H 5.901775 6.797165 4.136755 11.234234 6.777465 11 12 13 14 15 11 C 0.000000 12 C 2.507492 0.000000 13 C 3.426940 1.547503 0.000000 14 C 4.698551 2.530397 1.561129 0.000000 15 C 5.861104 3.896547 2.548969 1.529006 0.000000 16 C 5.369035 2.891654 2.505609 1.499202 2.477743 17 C 7.061183 4.642935 4.775897 3.903957 4.685749 18 C 6.700545 4.260870 4.244026 3.657667 4.329551 19 C 10.726441 8.843499 8.896627 8.886680 9.195247 20 C 7.537188 5.240656 5.257458 4.914581 5.441769 21 C 8.495614 6.283391 6.501567 6.128397 6.734158 22 C 9.452817 7.360915 7.564887 7.319993 7.836865 23 C 9.557515 7.552624 7.597667 7.512105 7.872109 24 C 8.716485 6.711568 6.566858 6.564449 6.804938 25 C 7.673539 5.513263 5.313578 5.206450 5.503883 26 C 3.272107 2.526763 1.516911 2.515673 3.005901 27 C 3.979679 3.630198 2.524335 3.557450 3.574426 28 C 4.563797 4.767140 3.792832 4.698192 4.578840 29 C 4.595423 5.104092 4.332911 5.070867 5.084127 30 C 3.987305 4.385669 3.832032 4.403618 4.703267 31 C 3.276387 3.084967 2.547517 3.130451 3.707537 32 H 3.119893 4.447628 5.127864 6.640190 7.571822 33 H 1.077384 2.827669 3.677451 4.707320 5.882589 34 H 4.652849 2.617255 1.920181 2.505693 3.040650 35 H 4.650622 2.758515 2.158494 1.090113 2.155236 36 H 7.931857 5.585973 5.826700 4.937436 5.690533 37 H 8.646717 6.439027 6.792869 6.298267 7.021402 38 H 10.263890 8.222172 8.525287 8.251431 8.816785 39 H 9.039346 7.172825 6.907073 7.035374 7.137391 40 H 7.155877 5.029553 4.594385 4.575023 4.723033 41 H 4.471114 3.882941 2.718491 3.785193 3.665336 42 H 5.418765 6.151034 5.412202 6.114644 6.041176 43 H 4.457495 5.044655 4.676066 5.090824 5.453519 44 H 2.653066 1.086915 2.180419 2.667932 4.137288 45 H 3.279074 1.087603 2.157068 2.840149 4.205570 46 H 6.161891 4.167622 2.765958 2.155793 1.088097 47 H 6.755827 4.689157 3.499580 2.165697 1.088619 48 H 5.811347 4.236013 2.803072 2.164681 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.425410 0.000000 18 C 2.222774 1.367128 0.000000 19 C 7.717339 6.598691 5.686108 0.000000 20 C 3.586004 2.530526 1.466151 4.220047 0.000000 21 C 4.711680 3.019425 2.496237 3.709493 1.398137 22 C 5.962642 4.395018 3.763841 2.447143 2.416661 23 C 6.306149 5.195536 4.258303 1.427813 2.792236 24 C 5.521383 4.933844 3.752536 2.448201 2.416609 25 C 4.140994 3.756436 2.478202 3.711443 1.397559 26 C 3.835266 6.192554 5.728591 10.280593 6.745021 27 C 4.832324 7.195246 6.543432 10.566941 7.381753 28 C 6.074867 8.472253 7.887048 11.912205 8.757767 29 C 6.521071 8.908564 8.512575 12.927073 9.528911 30 C 5.824397 8.126206 7.909460 12.702176 9.051466 31 C 4.494980 6.773404 6.558166 11.442460 7.717279 32 H 7.039823 8.459051 7.685554 10.041052 7.979470 33 H 5.485206 7.208768 7.030511 11.452476 8.019825 34 H 2.503649 4.249301 3.238409 7.107531 3.831383 35 H 2.116673 4.255869 4.324773 9.777414 5.690272 36 H 3.480404 1.076056 2.205487 6.594697 2.930946 37 H 4.819554 2.726490 2.720138 4.572629 2.154179 38 H 6.849999 5.056391 4.635802 2.664716 3.396907 39 H 6.159560 5.870823 4.619178 2.667141 3.396641 40 H 3.755861 4.023296 2.673797 4.583905 2.142620 41 H 4.855594 7.116031 6.287208 9.838417 6.944579 42 H 7.578585 9.968318 9.584856 13.950861 10.597861 43 H 6.467108 8.670228 8.595817 13.570308 9.808509 44 H 3.050651 4.666852 4.602589 9.546734 5.747198 45 H 2.621848 3.920342 3.444847 7.860533 4.307030 46 H 2.745748 4.790408 4.148546 8.479553 5.022503 47 H 2.700175 4.528982 4.396958 9.376830 5.560220 48 H 3.427234 5.715114 5.378401 10.156582 6.479545 21 22 23 24 25 21 C 0.000000 22 C 1.381194 0.000000 23 C 2.404696 1.398172 0.000000 24 C 2.780673 2.419161 1.396987 0.000000 25 C 2.407824 2.781466 2.405197 1.382456 0.000000 26 C 8.010440 9.054310 9.017917 7.917485 6.705575 27 C 8.711335 9.629383 9.397466 8.181061 7.086251 28 C 10.088217 11.011387 10.762530 9.527841 8.452547 29 C 10.816228 11.836503 11.716787 10.542352 9.389631 30 C 10.267545 11.381437 11.422413 10.346398 9.112529 31 C 8.909744 10.042605 10.138067 9.111322 7.850435 32 H 8.859760 9.422981 9.178469 8.326490 7.691844 33 H 8.965829 10.018726 10.224583 9.407369 8.281628 34 H 5.161855 6.039019 5.864705 4.735533 3.559324 35 H 6.795793 8.059338 8.379485 7.516666 6.144859 36 H 2.916149 4.237658 5.263256 5.278201 4.283539 37 H 1.081002 2.127648 3.379902 3.861484 3.391662 38 H 2.141451 1.080256 2.149756 3.396617 3.861688 39 H 3.860971 3.396955 2.148863 1.080315 2.142152 40 H 3.384470 3.861224 3.385783 2.138434 1.079798 41 H 8.297454 9.103383 8.738239 7.465187 6.468025 42 H 11.891427 12.903193 12.758013 11.564113 10.430526 43 H 10.972632 12.136850 12.263517 11.238040 9.974271 44 H 6.687988 7.863546 8.214868 7.471957 6.225758 45 H 5.276133 6.330539 6.569929 5.821122 4.657002 46 H 6.378092 7.351716 7.219057 6.058812 4.838052 47 H 6.761589 7.902705 8.040236 7.066823 5.765415 48 H 7.788487 8.875647 8.857920 7.737293 6.466783 26 27 28 29 30 26 C 0.000000 27 C 1.390842 0.000000 28 C 2.398655 1.382612 0.000000 29 C 2.816027 2.424465 1.382412 0.000000 30 C 2.437074 2.783414 2.377692 1.387731 0.000000 31 C 1.389658 2.373258 2.711950 2.385199 1.380110 32 H 5.183490 5.182821 5.782351 6.348287 6.342697 33 H 3.340238 4.224860 4.646637 4.370499 3.508222 34 H 3.183017 3.590407 4.972397 5.854282 5.615973 35 H 2.705437 3.936473 4.874056 4.942963 4.030480 36 H 7.235961 8.264002 9.534044 9.935010 9.104287 37 H 8.304156 9.142871 10.501387 11.113239 10.441430 38 H 10.027465 10.649613 12.032214 12.824559 12.320935 39 H 8.147580 8.229603 9.529082 10.638418 10.582154 40 H 5.892494 6.152803 7.500155 8.492536 8.312000 41 H 2.140566 1.078112 2.142557 3.396468 3.861432 42 H 3.895370 3.394929 2.139103 1.079619 2.158967 43 H 3.399962 3.862728 3.372343 2.159775 1.079916 44 H 2.887011 4.182730 5.160534 5.220508 4.249729 45 H 3.444928 4.433607 5.670266 6.125476 5.452999 46 H 3.359195 3.616844 4.722809 5.487930 5.324366 47 H 3.998257 4.617605 5.529447 5.916083 5.449250 48 H 2.664536 3.043431 3.800999 4.218035 3.951754 31 32 33 34 35 31 C 0.000000 32 H 5.784923 0.000000 33 H 2.897888 4.150035 0.000000 34 H 4.418031 5.319481 5.200117 0.000000 35 H 2.795797 7.020206 4.412446 3.510863 0.000000 36 H 7.755264 9.303787 8.052678 5.284451 5.196721 37 H 9.066037 9.275573 9.017833 5.699269 6.814709 38 H 10.967950 10.217455 10.811817 7.063274 8.930246 39 H 9.418731 8.366725 9.793689 5.001706 8.048083 40 H 7.106882 7.203006 7.770219 2.753741 5.593365 41 H 3.357589 5.080153 4.917398 3.149792 4.415068 42 H 3.376613 7.039584 5.143385 6.903033 5.941012 43 H 2.128565 7.028476 3.755589 6.533559 4.520532 44 H 2.960268 5.149506 2.562770 3.526834 2.457739 45 H 4.132077 4.662043 3.720873 2.376762 3.251342 46 H 4.351170 7.430384 6.361102 2.581158 3.053565 47 H 4.501218 8.586114 6.690165 3.872757 2.513858 48 H 3.199967 7.619239 5.749625 3.675954 2.478453 36 37 38 39 40 36 H 0.000000 37 H 2.283553 0.000000 38 H 4.694995 2.453451 0.000000 39 H 6.291095 4.941749 4.287088 0.000000 40 H 4.752806 4.282704 4.941461 2.469768 0.000000 41 H 8.189367 8.841144 10.147741 7.409390 5.483262 42 H 10.990030 12.191742 13.895891 11.621830 9.514012 43 H 9.595150 11.060889 13.042051 11.528048 9.220028 44 H 5.530411 6.675704 8.660000 8.024430 5.823796 45 H 4.820570 5.442136 7.169051 6.361061 4.323300 46 H 5.807047 6.822093 8.376483 6.278615 3.953133 47 H 5.430826 6.960019 8.834572 7.472845 5.096753 48 H 6.718929 8.081146 9.867299 7.989601 5.618353 41 42 43 44 45 41 H 0.000000 42 H 4.275929 0.000000 43 H 4.940800 2.519933 0.000000 44 H 4.640669 6.229935 4.702390 0.000000 45 H 4.474393 7.182396 6.118840 1.768791 0.000000 46 H 3.382039 6.440508 6.187223 4.648653 4.319712 47 H 4.731611 6.820512 6.074856 4.775409 4.899777 48 H 3.324443 5.108106 4.707144 4.427838 4.770881 46 47 48 46 H 0.000000 47 H 1.770494 0.000000 48 H 1.767592 1.767883 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393426 0.0703518 0.0656439 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.7057038078 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.6658812549 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65150.chk" B after Tr= 0.000031 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= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3071 819. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3124 416. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54787844 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 -0.000000254 0.000000498 -0.000000584 2 9 0.000000996 0.000001061 0.000000232 3 9 0.000001023 0.000000756 0.000000445 4 8 0.000000125 0.000000049 0.000000061 5 7 0.000000807 -0.000000078 0.000000741 6 7 0.000000599 -0.000000494 0.000000816 7 7 0.000001356 -0.000000267 0.000001293 8 7 -0.000000420 -0.000000021 -0.000000447 9 7 -0.000002103 -0.000002258 -0.000000532 10 6 0.000000991 -0.000000436 0.000001261 11 6 0.000001119 0.000000113 0.000000984 12 6 0.000000467 0.000000139 0.000000348 13 6 0.000000301 0.000000237 0.000000051 14 6 0.000000089 0.000000633 -0.000000274 15 6 -0.000000070 0.000000856 -0.000000579 16 6 -0.000000219 0.000000394 -0.000000437 17 6 -0.000000757 0.000000049 -0.000000661 18 6 -0.000000725 -0.000000238 -0.000000437 19 6 -0.000001929 -0.000001928 -0.000000565 20 6 -0.000000982 -0.000000693 -0.000000512 21 6 -0.000001269 -0.000000930 -0.000000565 22 6 -0.000001479 -0.000001373 -0.000000600 23 6 -0.000001545 -0.000001520 -0.000000538 24 6 -0.000001316 -0.000001272 -0.000000344 25 6 -0.000001095 -0.000000802 -0.000000479 26 6 0.000000630 0.000000664 0.000000245 27 6 0.000000708 0.000000573 0.000000261 28 6 0.000001001 0.000000830 0.000000451 29 6 0.000001300 0.000001186 0.000000453 30 6 0.000001296 0.000001260 0.000000401 31 6 0.000000970 0.000000985 0.000000323 32 1 0.000000973 -0.000000827 0.000001395 33 1 0.000001260 0.000000410 0.000000927 34 1 -0.000000156 -0.000000162 -0.000000008 35 1 0.000000326 0.000000904 -0.000000267 36 1 -0.000000854 -0.000000012 -0.000000780 37 1 -0.000001201 -0.000000814 -0.000000608 38 1 -0.000001709 -0.000001521 -0.000000618 39 1 -0.000001411 -0.000001385 -0.000000438 40 1 -0.000000897 -0.000000654 -0.000000435 41 1 0.000000464 0.000000288 0.000000226 42 1 0.000001533 0.000001387 0.000000558 43 1 0.000001527 0.000001514 0.000000455 44 1 0.000000570 0.000000396 0.000000343 45 1 0.000000247 -0.000000150 0.000000317 46 1 -0.000000232 0.000000563 -0.000000567 47 1 -0.000000211 0.000001028 -0.000000834 48 1 0.000000158 0.000001063 -0.000000478 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002258 RMS 0.000000860 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000136 RMS 0.000000032 Search for a local minimum. Step number 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 18 101 DE= -1.27D-11 DEPred=-2.54D-11 R= 5.01D-01 Trust test= 5.01D-01 RLast= 1.54D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 -1 0 Eigenvalues --- 0.00153 0.00177 0.00297 0.00364 0.00697 Eigenvalues --- 0.00857 0.01136 0.01366 0.01699 0.01775 Eigenvalues --- 0.01836 0.01871 0.01942 0.02113 0.02126 Eigenvalues --- 0.02183 0.02193 0.02222 0.02230 0.02236 Eigenvalues --- 0.02247 0.02257 0.02267 0.02281 0.02294 Eigenvalues --- 0.02309 0.02314 0.02320 0.02335 0.02398 Eigenvalues --- 0.02503 0.02589 0.02658 0.03782 0.04561 Eigenvalues --- 0.04924 0.05014 0.05398 0.05457 0.05595 Eigenvalues --- 0.05706 0.06007 0.06448 0.06742 0.07313 Eigenvalues --- 0.07653 0.08153 0.08364 0.09535 0.12792 Eigenvalues --- 0.15338 0.15579 0.15891 0.15918 0.15997 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16020 Eigenvalues --- 0.16032 0.16152 0.16228 0.16692 0.17186 Eigenvalues --- 0.19036 0.19600 0.21014 0.22062 0.22230 Eigenvalues --- 0.22694 0.23009 0.23121 0.23787 0.24089 Eigenvalues --- 0.24492 0.24643 0.24899 0.25002 0.25006 Eigenvalues --- 0.25607 0.25805 0.26033 0.26378 0.27416 Eigenvalues --- 0.29698 0.29846 0.30654 0.30974 0.32541 Eigenvalues --- 0.33752 0.34593 0.34788 0.34989 0.35052 Eigenvalues --- 0.35134 0.35294 0.35518 0.35884 0.35953 Eigenvalues --- 0.35991 0.36017 0.36037 0.36076 0.36183 Eigenvalues --- 0.36501 0.36566 0.36672 0.37359 0.38253 Eigenvalues --- 0.39183 0.41437 0.41649 0.42918 0.43055 Eigenvalues --- 0.43470 0.44228 0.46139 0.46487 0.47205 Eigenvalues --- 0.47263 0.47530 0.47996 0.48318 0.48532 Eigenvalues --- 0.48838 0.50114 0.51000 0.52319 0.52832 Eigenvalues --- 0.53099 0.53744 0.54882 0.56149 0.60883 Eigenvalues --- 0.64654 0.68641 1.29261 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 101 100 99 98 97 96 95 94 93 92 RFO step: Lambda=-2.79664301D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.51376 0.48624 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002610 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27545 -0.00000 -0.00000 -0.00000 -0.00000 3.27545 R2 3.23734 -0.00000 -0.00000 -0.00000 -0.00000 3.23734 R3 2.56532 -0.00000 -0.00000 -0.00000 -0.00000 2.56532 R4 2.53478 0.00000 0.00000 0.00000 0.00000 2.53478 R5 2.65006 -0.00000 0.00000 0.00000 0.00000 2.65006 R6 1.83392 0.00000 0.00000 0.00000 0.00000 1.83392 R7 2.54775 -0.00000 -0.00000 0.00000 -0.00000 2.54775 R8 2.54093 -0.00000 -0.00000 -0.00000 -0.00000 2.54093 R9 2.72097 0.00000 0.00000 -0.00000 0.00000 2.72097 R10 2.49165 0.00000 0.00000 0.00000 0.00000 2.49165 R11 2.56303 -0.00000 0.00000 -0.00000 -0.00000 2.56303 R12 2.48691 0.00000 -0.00000 0.00000 0.00000 2.48691 R13 2.45779 0.00000 -0.00000 -0.00000 -0.00000 2.45779 R14 2.60049 0.00000 0.00000 0.00000 0.00000 2.60049 R15 2.18994 -0.00000 0.00000 -0.00000 0.00000 2.18994 R16 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R17 2.03596 0.00000 -0.00000 0.00000 0.00000 2.03596 R18 2.92436 0.00000 0.00000 -0.00000 0.00000 2.92436 R19 2.05397 0.00000 0.00000 0.00000 0.00000 2.05397 R20 2.05527 0.00000 -0.00000 0.00000 -0.00000 2.05527 R21 2.95011 -0.00000 -0.00000 -0.00000 -0.00000 2.95011 R22 2.86655 0.00000 0.00000 -0.00000 0.00000 2.86655 R23 2.88940 -0.00000 0.00000 -0.00000 0.00000 2.88940 R24 2.83308 -0.00000 0.00000 0.00000 0.00000 2.83308 R25 2.06002 -0.00000 0.00000 -0.00000 0.00000 2.06002 R26 2.05621 0.00000 0.00000 0.00000 0.00000 2.05621 R27 2.05719 -0.00000 0.00000 -0.00000 0.00000 2.05719 R28 2.05700 -0.00000 -0.00000 0.00000 -0.00000 2.05700 R29 2.58350 0.00000 0.00000 0.00000 0.00000 2.58350 R30 2.03345 -0.00000 -0.00000 -0.00000 -0.00000 2.03345 R31 2.77062 0.00000 0.00000 0.00000 0.00000 2.77062 R32 2.69818 -0.00000 -0.00000 -0.00000 -0.00000 2.69818 R33 2.64210 0.00000 0.00000 0.00000 0.00000 2.64210 R34 2.64100 0.00000 -0.00000 0.00000 0.00000 2.64100 R35 2.61008 0.00000 -0.00000 -0.00000 -0.00000 2.61008 R36 2.04280 -0.00000 -0.00000 -0.00000 -0.00000 2.04280 R37 2.64216 -0.00000 0.00000 -0.00000 0.00000 2.64216 R38 2.04139 0.00000 -0.00000 0.00000 0.00000 2.04139 R39 2.63992 -0.00000 -0.00000 0.00000 -0.00000 2.63992 R40 2.61246 0.00000 0.00000 0.00000 0.00000 2.61246 R41 2.04150 -0.00000 -0.00000 0.00000 -0.00000 2.04150 R42 2.04052 0.00000 -0.00000 0.00000 -0.00000 2.04052 R43 2.62831 0.00000 0.00000 0.00000 0.00000 2.62831 R44 2.62607 0.00000 -0.00000 0.00000 -0.00000 2.62607 R45 2.61276 -0.00000 -0.00000 0.00000 -0.00000 2.61276 R46 2.03734 0.00000 -0.00000 0.00000 0.00000 2.03734 R47 2.61238 0.00000 0.00000 -0.00000 0.00000 2.61238 R48 2.62243 -0.00000 -0.00000 0.00000 -0.00000 2.62243 R49 2.04018 0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60803 0.00000 0.00000 -0.00000 0.00000 2.60803 R51 2.04075 -0.00000 -0.00000 0.00000 -0.00000 2.04075 A1 1.56128 0.00000 -0.00000 0.00000 0.00000 1.56128 A2 1.86094 -0.00000 -0.00000 0.00000 -0.00000 1.86094 A3 1.91584 -0.00000 0.00000 -0.00000 0.00000 1.91584 A4 2.12337 -0.00000 -0.00000 -0.00000 -0.00000 2.12337 A5 2.24138 0.00000 0.00000 0.00000 0.00000 2.24138 A6 1.78269 0.00000 0.00000 0.00000 0.00000 1.78269 A7 1.78443 0.00000 0.00000 0.00000 0.00000 1.78443 A8 1.95915 0.00000 0.00000 0.00000 0.00000 1.95915 A9 2.01394 -0.00000 -0.00000 0.00000 -0.00000 2.01394 A10 2.12032 0.00000 0.00000 -0.00000 0.00000 2.12032 A11 2.14890 0.00000 -0.00000 0.00000 -0.00000 2.14890 A12 1.92785 -0.00000 -0.00000 0.00000 -0.00000 1.92785 A13 2.13772 -0.00000 -0.00000 0.00000 -0.00000 2.13772 A14 2.21756 0.00000 0.00000 -0.00000 0.00000 2.21756 A15 1.97336 -0.00000 -0.00000 0.00000 -0.00000 1.97336 A16 1.88252 0.00000 0.00000 0.00000 0.00000 1.88252 A17 1.88178 0.00000 -0.00000 -0.00000 -0.00000 1.88178 A18 1.92858 0.00000 0.00000 0.00000 0.00000 1.92858 A19 1.89594 0.00000 0.00000 -0.00000 0.00000 1.89594 A20 1.90001 -0.00000 0.00000 0.00000 0.00000 1.90001 A21 1.91750 -0.00000 -0.00000 -0.00000 -0.00000 1.91750 A22 1.92777 -0.00000 0.00000 0.00000 0.00000 1.92777 A23 1.86460 0.00000 -0.00000 0.00000 -0.00000 1.86460 A24 1.90196 0.00000 0.00000 -0.00000 0.00000 1.90196 A25 1.93874 -0.00000 -0.00000 0.00000 0.00000 1.93874 A26 1.91326 -0.00000 -0.00000 0.00000 0.00000 1.91326 A27 1.93988 -0.00000 0.00000 0.00000 0.00000 1.93988 A28 1.91813 0.00000 0.00000 -0.00000 0.00000 1.91813 A29 1.87935 0.00000 -0.00000 -0.00000 -0.00000 1.87935 A30 1.91655 -0.00000 -0.00000 -0.00000 -0.00000 1.91655 A31 1.91307 0.00000 -0.00000 0.00000 -0.00000 1.91307 A32 1.89601 -0.00000 -0.00000 0.00000 -0.00000 1.89601 A33 1.91589 -0.00000 -0.00000 0.00000 -0.00000 1.91589 A34 1.92905 0.00000 0.00000 -0.00000 0.00000 1.92905 A35 1.92775 -0.00000 -0.00000 0.00000 -0.00000 1.92775 A36 1.89987 -0.00000 0.00000 -0.00000 -0.00000 1.89987 A37 1.89542 0.00000 0.00000 -0.00000 0.00000 1.89542 A38 1.89522 -0.00000 -0.00000 0.00000 -0.00000 1.89522 A39 1.98525 -0.00000 -0.00000 -0.00000 -0.00000 1.98525 A40 2.14614 -0.00000 -0.00000 0.00000 -0.00000 2.14614 A41 2.15178 0.00000 0.00000 -0.00000 0.00000 2.15178 A42 1.92914 0.00000 0.00000 -0.00000 0.00000 1.92914 A43 2.10859 -0.00000 -0.00000 0.00000 -0.00000 2.10859 A44 2.24521 0.00000 0.00000 0.00000 0.00000 2.24521 A45 1.98991 -0.00000 -0.00000 -0.00000 -0.00000 1.98990 A46 2.08527 -0.00000 -0.00000 -0.00000 -0.00000 2.08527 A47 2.20796 0.00000 0.00000 0.00000 0.00000 2.20796 A48 2.11620 0.00000 0.00000 0.00000 0.00000 2.11620 A49 2.09149 -0.00000 0.00000 -0.00000 0.00000 2.09149 A50 2.07549 -0.00000 -0.00000 -0.00000 -0.00000 2.07549 A51 2.10840 -0.00000 0.00000 0.00000 0.00000 2.10841 A52 2.09659 0.00000 0.00000 0.00000 0.00000 2.09659 A53 2.07806 -0.00000 -0.00000 -0.00000 -0.00000 2.07806 A54 2.09106 0.00000 0.00000 0.00000 0.00000 2.09106 A55 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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 0.000026 0.000004 NO Predicted change in Energy=-1.889551D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901152 8.086282 6.690734 2 9 0 -1.728368 11.014384 3.034130 3 9 0 2.309231 9.219941 -0.088457 4 8 0 1.183023 8.321558 4.465790 5 7 0 1.082106 11.276532 4.991512 6 7 0 2.353303 11.065663 5.388069 7 7 0 2.189116 12.999835 4.228908 8 7 0 -0.473192 7.322539 6.508630 9 7 0 3.562761 4.013000 12.045127 10 6 0 2.973051 12.125785 4.907896 11 6 0 1.006469 12.426895 4.299481 12 6 0 0.044189 10.308588 5.234527 13 6 0 0.064049 9.132851 4.228538 14 6 0 -1.251569 8.307419 4.386444 15 6 0 -1.243538 7.077582 3.477986 16 6 0 -1.419509 7.883122 5.814511 17 6 0 -2.169791 7.365895 8.062213 18 6 0 -0.873570 7.026030 7.791395 19 6 0 2.812863 4.525978 11.325766 20 6 0 0.072005 6.389152 8.713281 21 6 0 -0.186735 6.321742 10.085613 22 6 0 0.705719 5.710478 10.944437 23 6 0 1.886741 5.156827 10.440907 24 6 0 2.159065 5.225021 9.072419 25 6 0 1.257285 5.835945 8.221097 26 6 0 0.181200 9.636755 2.802573 27 6 0 1.215628 9.197571 1.983110 28 6 0 1.303581 9.659257 0.682831 29 6 0 0.394439 10.553036 0.148337 30 6 0 -0.638784 11.002664 0.958325 31 6 0 -0.723226 10.538857 2.255420 32 1 0 4.028625 12.277111 5.059657 33 1 0 0.081385 12.794391 3.887266 34 1 0 1.035048 7.887698 5.321171 35 1 0 -2.084295 8.956775 4.115795 36 1 0 -2.728249 7.215772 8.969673 37 1 0 -1.085732 6.764828 10.490639 38 1 0 0.501041 5.664408 12.004125 39 1 0 3.072612 4.797694 8.685246 40 1 0 1.460733 5.884210 7.161738 41 1 0 1.945486 8.504564 2.369601 42 1 0 0.500680 10.889586 -0.871969 43 1 0 -1.373828 11.707991 0.599935 44 1 0 -0.910518 10.826674 5.195704 45 1 0 0.187958 9.910933 6.236566 46 1 0 -0.383985 6.452761 3.711917 47 1 0 -2.151519 6.493598 3.618077 48 1 0 -1.181190 7.376830 2.433268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829074 0.000000 3 F 8.625004 5.410432 0.000000 4 O 4.656846 4.216297 4.776672 0.000000 5 N 5.378791 3.434942 5.616181 3.003072 0.000000 6 N 6.179235 4.712080 5.779357 3.122542 1.348209 7 N 7.490956 4.551505 5.739484 4.791097 2.185591 8 N 2.551755 5.222770 7.406994 2.813233 4.511614 9 N 9.329700 12.578294 13.263010 9.037321 10.424300 10 C 7.348629 5.181655 5.817915 4.227505 2.074583 11 C 6.310984 3.328008 5.588895 4.112496 1.344604 12 C 3.966638 2.912362 5.886402 2.415820 1.439876 13 C 3.993762 2.859989 4.866710 1.402351 2.492777 14 C 2.842495 3.063290 5.791091 2.435926 3.824628 15 C 3.753252 3.991300 5.470959 2.900247 5.032948 16 C 1.733293 4.198894 7.108841 2.963857 4.295421 17 C 1.713126 6.227996 9.483277 5.008884 5.941138 18 C 2.539030 6.266515 8.776989 4.119177 5.452595 19 C 8.173693 11.466186 12.351981 8.007627 9.417446 20 C 3.976255 7.542338 9.512578 4.796846 6.225621 21 C 4.691147 8.609352 10.869274 6.120288 7.218710 22 C 6.062009 9.830013 11.688128 7.001316 8.158428 23 C 6.750512 10.111396 11.294021 6.797997 8.233720 24 C 6.282120 9.224412 9.995178 5.635799 7.377969 25 C 4.969770 7.914226 9.033643 4.504011 6.329368 26 C 5.198332 2.365994 3.613904 2.345141 2.879576 27 C 6.351737 3.615600 2.342618 2.632899 3.659288 28 C 7.499928 4.069113 1.341349 4.014318 4.607532 29 C 7.729732 3.612056 2.345132 4.923592 4.944964 30 C 6.817925 2.344418 3.600646 4.775942 4.393525 31 C 5.516384 1.357507 4.053282 3.665506 3.359997 32 H 8.261070 6.232192 6.229421 4.908822 3.112520 33 H 6.238690 2.677961 5.791923 4.642686 2.127133 34 H 4.172386 4.758486 5.715111 0.970468 3.405156 35 H 2.838190 2.351688 6.086712 3.346844 4.021722 36 H 2.445659 7.117576 10.556639 6.066777 6.843562 37 H 4.413759 8.606464 11.378516 6.623403 7.436087 38 H 6.758144 10.679575 12.733495 8.021973 9.000574 39 H 7.104839 9.676350 9.854790 5.813087 7.718882 40 H 4.908870 7.316160 8.025732 3.644986 5.824979 41 H 6.506692 4.498666 2.585754 2.238046 3.911988 42 H 8.753596 4.499093 2.583111 5.962552 5.904929 43 H 7.248954 2.555797 4.497688 5.740231 5.050120 44 H 3.702363 2.318732 6.393022 3.345339 2.052953 45 H 3.616382 3.891722 6.706950 2.579131 2.052930 46 H 4.228222 4.803661 5.417891 2.552693 5.201495 47 H 3.541159 4.577942 6.408559 3.896053 5.934569 48 H 4.646246 3.727228 4.683929 3.257784 5.184090 6 7 8 9 10 6 N 0.000000 7 N 2.260892 0.000000 8 N 4.822417 6.672084 0.000000 9 N 9.773396 11.989303 7.608860 0.000000 10 C 1.318526 1.356297 6.124549 10.821511 0.000000 11 C 2.202711 1.316014 5.755361 11.718501 2.080451 12 C 2.434902 3.585358 3.287477 9.919629 3.462243 13 C 3.212625 4.412423 2.960520 9.977621 4.228649 14 C 4.648254 5.820816 2.465671 10.013752 5.718325 15 C 5.700042 6.886224 3.136597 10.290193 6.731168 16 C 4.954244 6.458875 1.300605 8.866873 6.173874 17 C 6.426330 8.089226 2.300858 7.743879 7.684731 18 C 5.701520 7.599850 1.376120 6.844970 7.008464 19 C 8.845051 11.070714 6.467126 1.158867 9.948456 20 C 6.175040 8.263951 2.455389 5.378910 7.470340 21 C 7.143074 9.194705 3.725381 4.819616 8.395232 22 C 7.890866 10.021653 4.864664 3.500805 9.095976 23 C 7.788658 10.009652 5.071725 2.586678 8.964411 24 C 6.908347 9.160144 4.231001 3.503762 8.101010 25 C 6.047913 8.253920 2.852552 4.823023 7.313223 26 C 3.666688 4.168509 4.417995 11.335183 4.292096 27 C 4.046951 4.522002 5.181523 11.559973 4.496370 28 C 5.021867 4.951595 6.523580 12.887431 5.169338 29 C 5.617359 5.085150 7.186252 13.940729 5.637036 30 C 5.345950 4.762607 6.661578 13.763196 5.468625 31 C 4.422221 4.293344 5.338259 12.521774 4.818343 32 H 2.093362 2.143891 6.849355 10.830944 1.077111 33 H 3.225294 2.145101 6.092640 12.481326 3.138543 34 H 3.441182 5.353397 2.001062 8.161752 4.678465 35 H 5.075270 5.883976 3.315424 10.918079 6.020531 36 H 7.312436 8.950459 3.339673 7.700192 8.550502 37 H 7.507354 9.423864 4.067265 5.621163 8.739599 38 H 8.739373 10.821834 5.822284 3.478930 9.910434 39 H 7.118723 9.376280 4.866747 3.484937 8.244950 40 H 5.548877 7.730728 2.497079 5.636261 6.806185 41 H 3.979534 4.870712 4.937484 10.789139 4.540052 42 H 6.530795 5.772600 8.255028 14.950422 6.406843 43 H 6.101665 5.247178 7.413232 14.648386 6.134202 44 H 3.278208 3.907051 3.767491 10.646641 4.105195 45 H 2.596550 4.192450 2.685316 8.939479 3.798378 46 H 5.619706 7.053532 2.930200 9.537904 6.699496 47 H 6.658083 7.845084 3.443722 10.479577 7.723106 48 H 5.901777 6.797166 4.136760 11.234245 6.777468 11 12 13 14 15 11 C 0.000000 12 C 2.507493 0.000000 13 C 3.426940 1.547503 0.000000 14 C 4.698551 2.530397 1.561129 0.000000 15 C 5.861104 3.896547 2.548969 1.529006 0.000000 16 C 5.369037 2.891657 2.505609 1.499202 2.477742 17 C 7.061197 4.642947 4.775902 3.903956 4.685744 18 C 6.700549 4.260874 4.244028 3.657667 4.329553 19 C 10.726427 8.843491 8.896624 8.886681 9.195256 20 C 7.537187 5.240656 5.257458 4.914581 5.441773 21 C 8.495643 6.283415 6.501581 6.128402 6.734156 22 C 9.452838 7.360931 7.564898 7.319997 7.836866 23 C 9.557504 7.552618 7.597664 7.512106 7.872116 24 C 8.716444 6.711540 6.566842 6.564447 6.804951 25 C 7.673499 5.513233 5.313561 5.206447 5.503896 26 C 3.272107 2.526763 1.516911 2.515673 3.005899 27 C 3.979680 3.630198 2.524335 3.557449 3.574424 28 C 4.563797 4.767141 3.792832 4.698192 4.578838 29 C 4.595424 5.104092 4.332911 5.070867 5.084124 30 C 3.987307 4.385669 3.832032 4.403618 4.703264 31 C 3.276388 3.084967 2.547517 3.130451 3.707535 32 H 3.119893 4.447628 5.127865 6.640190 7.571823 33 H 1.077384 2.827669 3.677451 4.707320 5.882588 34 H 4.652846 2.617254 1.920180 2.505693 3.040653 35 H 4.650623 2.758514 2.158494 1.090113 2.155236 36 H 7.931874 5.585986 5.826705 4.937435 5.690526 37 H 8.646776 6.439074 6.792896 6.298276 7.021397 38 H 10.263928 8.222201 8.525304 8.251437 8.816783 39 H 9.039280 7.172779 6.907046 7.035369 7.137408 40 H 7.155808 5.029499 4.594350 4.575017 4.723054 41 H 4.471115 3.882941 2.718491 3.785193 3.665334 42 H 5.418767 6.151035 5.412202 6.114644 6.041174 43 H 4.457497 5.044655 4.676066 5.090824 5.453517 44 H 2.653066 1.086915 2.180419 2.667933 4.137288 45 H 3.279073 1.087603 2.157068 2.840149 4.205570 46 H 6.161888 4.167622 2.765956 2.155793 1.088097 47 H 6.755828 4.689157 3.499580 2.165697 1.088619 48 H 5.811347 4.236013 2.803073 2.164681 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.425409 0.000000 18 C 2.222775 1.367128 0.000000 19 C 7.717340 6.598694 5.686109 0.000000 20 C 3.586005 2.530527 1.466151 4.220048 0.000000 21 C 4.711683 3.019423 2.496238 3.709493 1.398137 22 C 5.962644 4.395018 3.763842 2.447143 2.416661 23 C 6.306149 5.195538 4.258304 1.427813 2.792236 24 C 5.521382 4.933848 3.752536 2.448201 2.416609 25 C 4.140992 3.756440 2.478202 3.711443 1.397559 26 C 3.835266 6.192558 5.728593 10.280590 6.745022 27 C 4.832324 7.195247 6.543433 10.566937 7.381753 28 C 6.074867 8.472254 7.887049 11.912202 8.757767 29 C 6.521071 8.908567 8.512576 12.927070 9.528911 30 C 5.824398 8.126210 7.909462 12.702172 9.051467 31 C 4.494982 6.773409 6.558168 11.442456 7.717279 32 H 7.039824 8.459063 7.685556 10.041029 7.979466 33 H 5.485209 7.208782 7.030516 11.452463 8.019825 34 H 2.503649 4.249304 3.238410 7.107528 3.831384 35 H 2.116673 4.255869 4.324773 9.777413 5.690271 36 H 3.480403 1.076056 2.205488 6.594702 2.930948 37 H 4.819561 2.726485 2.720139 4.572628 2.154179 38 H 6.850002 5.056389 4.635802 2.664716 3.396908 39 H 6.159557 5.870828 4.619178 2.667142 3.396641 40 H 3.755858 4.023301 2.673797 4.583905 2.142620 41 H 4.855593 7.116031 6.287209 9.838414 6.944579 42 H 7.578585 9.968320 9.584858 13.950858 10.597862 43 H 6.467110 8.670233 8.595820 13.570304 9.808510 44 H 3.050655 4.666866 4.602594 9.546727 5.747199 45 H 2.621850 3.920355 3.444852 7.860524 4.307030 46 H 2.745750 4.790406 4.148550 8.479566 5.022510 47 H 2.700173 4.528971 4.396955 9.376838 5.560222 48 H 3.427233 5.715109 5.378402 10.156591 6.479550 21 22 23 24 25 21 C 0.000000 22 C 1.381194 0.000000 23 C 2.404696 1.398172 0.000000 24 C 2.780672 2.419160 1.396986 0.000000 25 C 2.407824 2.781465 2.405197 1.382456 0.000000 26 C 8.010454 9.054321 9.017914 7.917469 6.705559 27 C 8.711347 9.629393 9.397464 8.181046 7.086236 28 C 10.088229 11.011396 10.762527 9.527827 8.452532 29 C 10.816241 11.836513 11.716784 10.542337 9.389616 30 C 10.267559 11.381448 11.422410 10.346383 9.112514 31 C 8.909759 10.042616 10.138065 9.111307 7.850420 32 H 8.859792 9.423004 9.178451 8.326433 7.691791 33 H 8.965856 10.018746 10.224574 9.407334 8.281594 34 H 5.161868 6.039029 5.864702 4.735517 3.559304 35 H 6.795797 8.059341 8.379485 7.516662 6.144854 36 H 2.916145 4.237657 5.263261 5.278208 4.283546 37 H 1.081002 2.127647 3.379901 3.861484 3.391662 38 H 2.141451 1.080256 2.149756 3.396617 3.861688 39 H 3.860971 3.396955 2.148863 1.080315 2.142152 40 H 3.384470 3.861223 3.385782 2.138434 1.079798 41 H 8.297465 9.103393 8.738237 7.465172 6.468010 42 H 11.891440 12.903203 12.758011 11.564099 10.430512 43 H 10.972646 12.136861 12.263515 11.238025 9.974256 44 H 6.688011 7.863562 8.214863 7.471932 6.225732 45 H 5.276159 6.330557 6.569922 5.821091 4.656968 46 H 6.378094 7.351720 7.219068 6.058830 4.838071 47 H 6.761578 7.902698 8.040243 7.066842 5.765435 48 H 7.788488 8.875650 8.857928 7.737306 6.466796 26 27 28 29 30 26 C 0.000000 27 C 1.390842 0.000000 28 C 2.398655 1.382612 0.000000 29 C 2.816027 2.424465 1.382412 0.000000 30 C 2.437074 2.783414 2.377692 1.387731 0.000000 31 C 1.389658 2.373258 2.711950 2.385199 1.380110 32 H 5.183492 5.182824 5.782355 6.348292 6.342701 33 H 3.340238 4.224859 4.646636 4.370499 3.508223 34 H 3.183017 3.590407 4.972396 5.854282 5.615973 35 H 2.705438 3.936473 4.874056 4.942965 4.030482 36 H 7.235964 8.264004 9.534045 9.935013 9.104291 37 H 8.304182 9.142895 10.501410 11.113264 10.441457 38 H 10.027482 10.649629 12.032231 12.824576 12.320953 39 H 8.147553 8.229577 9.529056 10.638392 10.582128 40 H 5.892463 6.152773 7.500127 8.492509 8.311972 41 H 2.140567 1.078112 2.142557 3.396468 3.861432 42 H 3.895370 3.394929 2.139103 1.079619 2.158967 43 H 3.399962 3.862728 3.372343 2.159775 1.079916 44 H 2.887011 4.182730 5.160534 5.220508 4.249729 45 H 3.444928 4.433607 5.670266 6.125476 5.453000 46 H 3.359190 3.616838 4.722802 5.487923 5.324360 47 H 3.998257 4.617604 5.529446 5.916083 5.449250 48 H 2.664536 3.043432 3.800998 4.218033 3.951751 31 32 33 34 35 31 C 0.000000 32 H 5.784925 0.000000 33 H 2.897888 4.150035 0.000000 34 H 4.418031 5.319478 5.200115 0.000000 35 H 2.795798 7.020207 4.412447 3.510863 0.000000 36 H 7.755269 9.303802 8.052695 5.284454 5.196720 37 H 9.066064 9.275639 9.017889 5.699293 6.814719 38 H 10.967968 10.217501 10.811853 7.063289 8.930251 39 H 9.418704 8.366632 9.793632 5.001679 8.048076 40 H 7.106853 7.202916 7.770159 2.753699 5.593357 41 H 3.357589 5.080156 4.917397 3.149792 4.415068 42 H 3.376613 7.039589 5.143385 6.903033 5.941014 43 H 2.128565 7.028479 3.755590 6.533559 4.520534 44 H 2.960268 5.149506 2.562770 3.526833 2.457738 45 H 4.132077 4.662042 3.720873 2.376760 3.251341 46 H 4.351166 7.430383 6.361100 2.581162 3.053565 47 H 4.501219 8.586114 6.690166 3.872758 2.513859 48 H 3.199964 7.619242 5.749624 3.675960 2.478452 36 37 38 39 40 36 H 0.000000 37 H 2.283539 0.000000 38 H 4.694991 2.453449 0.000000 39 H 6.291104 4.941749 4.287088 0.000000 40 H 4.752816 4.282704 4.941461 2.469767 0.000000 41 H 8.189367 8.841166 10.147756 7.409364 5.483230 42 H 10.990032 12.191767 13.895908 11.621804 9.513986 43 H 9.595156 11.060917 13.042070 11.528022 9.220001 44 H 5.530425 6.675749 8.660028 8.024390 5.823751 45 H 4.820584 5.442187 7.169082 6.361012 4.323239 46 H 5.807044 6.822089 8.376484 6.278639 3.953163 47 H 5.430814 6.959998 8.834559 7.472874 5.096788 48 H 6.718923 8.081144 9.867299 7.989619 5.618371 41 42 43 44 45 41 H 0.000000 42 H 4.275929 0.000000 43 H 4.940800 2.519933 0.000000 44 H 4.640669 6.229935 4.702390 0.000000 45 H 4.474393 7.182396 6.118840 1.768791 0.000000 46 H 3.382033 6.440501 6.187218 4.648653 4.319713 47 H 4.731609 6.820511 6.074856 4.775410 4.899777 48 H 3.324446 5.108104 4.707140 4.427837 4.770882 46 47 48 46 H 0.000000 47 H 1.770494 0.000000 48 H 1.767593 1.767883 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393423 0.0703519 0.0656439 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.7056223692 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.6657998188 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65150.chk" B after Tr= -0.000017 -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= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 2019 95. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2001 90. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54787844 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 -0.000000344 0.000000553 -0.000000625 2 9 0.000000977 0.000001060 0.000000255 3 9 0.000001010 0.000000763 0.000000455 4 8 0.000000090 0.000000004 0.000000088 5 7 0.000000774 -0.000000015 0.000000702 6 7 0.000000658 -0.000000494 0.000000893 7 7 0.000001208 -0.000000139 0.000001251 8 7 -0.000000504 -0.000000064 -0.000000264 9 7 -0.000002076 -0.000002312 -0.000000496 10 6 0.000001000 -0.000000609 0.000001258 11 6 0.000001088 0.000000085 0.000000971 12 6 0.000000447 0.000000106 0.000000370 13 6 0.000000358 0.000000378 0.000000104 14 6 0.000000117 0.000000628 -0.000000292 15 6 -0.000000047 0.000000822 -0.000000575 16 6 -0.000000199 0.000000351 -0.000000397 17 6 -0.000000545 -0.000000001 -0.000000653 18 6 -0.000000674 -0.000000241 -0.000000537 19 6 -0.000001896 -0.000001913 -0.000000548 20 6 -0.000001032 -0.000000647 -0.000000587 21 6 -0.000001218 -0.000000906 -0.000000624 22 6 -0.000001519 -0.000001317 -0.000000566 23 6 -0.000001599 -0.000001493 -0.000000558 24 6 -0.000001399 -0.000001252 -0.000000513 25 6 -0.000001106 -0.000000860 -0.000000414 26 6 0.000000685 0.000000624 0.000000219 27 6 0.000000686 0.000000571 0.000000289 28 6 0.000000988 0.000000843 0.000000414 29 6 0.000001312 0.000001176 0.000000467 30 6 0.000001295 0.000001255 0.000000407 31 6 0.000000993 0.000000970 0.000000293 32 1 0.000001015 -0.000000812 0.000001405 33 1 0.000001333 0.000000407 0.000000941 34 1 -0.000000136 -0.000000135 -0.000000048 35 1 0.000000300 0.000000906 -0.000000270 36 1 -0.000000868 -0.000000035 -0.000000742 37 1 -0.000001197 -0.000000770 -0.000000602 38 1 -0.000001688 -0.000001507 -0.000000619 39 1 -0.000001425 -0.000001409 -0.000000418 40 1 -0.000000916 -0.000000676 -0.000000398 41 1 0.000000454 0.000000306 0.000000234 42 1 0.000001539 0.000001386 0.000000561 43 1 0.000001517 0.000001518 0.000000459 44 1 0.000000626 0.000000362 0.000000333 45 1 0.000000226 -0.000000129 0.000000269 46 1 -0.000000254 0.000000578 -0.000000576 47 1 -0.000000230 0.000001028 -0.000000831 48 1 0.000000174 0.000001057 -0.000000485 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002312 RMS 0.000000859 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000121 RMS 0.000000024 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 18 102 DE= -5.46D-12 DEPred=-1.89D-11 R= 2.89D-01 Trust test= 2.89D-01 RLast= 7.56D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 -1 Eigenvalues --- 0.00163 0.00213 0.00291 0.00357 0.00691 Eigenvalues --- 0.00862 0.01137 0.01370 0.01699 0.01769 Eigenvalues --- 0.01834 0.01871 0.01942 0.02113 0.02126 Eigenvalues --- 0.02183 0.02193 0.02221 0.02230 0.02237 Eigenvalues --- 0.02246 0.02257 0.02267 0.02281 0.02293 Eigenvalues --- 0.02309 0.02316 0.02320 0.02335 0.02398 Eigenvalues --- 0.02503 0.02589 0.02657 0.03777 0.04562 Eigenvalues --- 0.04861 0.05009 0.05392 0.05450 0.05593 Eigenvalues --- 0.05707 0.06012 0.06429 0.06737 0.07217 Eigenvalues --- 0.07601 0.08153 0.08321 0.09524 0.12794 Eigenvalues --- 0.15290 0.15537 0.15890 0.15919 0.15997 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16019 Eigenvalues --- 0.16032 0.16150 0.16221 0.16697 0.17178 Eigenvalues --- 0.19027 0.19609 0.21020 0.22062 0.22185 Eigenvalues --- 0.22715 0.23006 0.23067 0.23781 0.24084 Eigenvalues --- 0.24490 0.24642 0.24890 0.25002 0.25006 Eigenvalues --- 0.25608 0.25755 0.25993 0.26386 0.27412 Eigenvalues --- 0.29682 0.29795 0.30656 0.30966 0.32531 Eigenvalues --- 0.33755 0.34475 0.34790 0.34987 0.35050 Eigenvalues --- 0.35136 0.35303 0.35517 0.35885 0.35953 Eigenvalues --- 0.35991 0.36017 0.36036 0.36070 0.36181 Eigenvalues --- 0.36501 0.36564 0.36653 0.37347 0.38274 Eigenvalues --- 0.39155 0.41415 0.41595 0.42916 0.43057 Eigenvalues --- 0.43433 0.44230 0.46138 0.46490 0.47194 Eigenvalues --- 0.47263 0.47529 0.47978 0.48327 0.48551 Eigenvalues --- 0.48839 0.50009 0.50999 0.52274 0.52821 Eigenvalues --- 0.53075 0.53734 0.54877 0.56131 0.60868 Eigenvalues --- 0.64601 0.68473 1.29235 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 102 101 100 99 98 97 96 95 94 93 RFO step: Lambda=-9.96394240D-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= 1.62849784D-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 3.27545 -0.00000 0.00000 -0.00000 -0.00000 3.27545 R2 3.23734 0.00000 0.00000 0.00000 0.00000 3.23734 R3 2.56532 0.00000 0.00000 0.00000 0.00000 2.56532 R4 2.53478 -0.00000 0.00000 -0.00000 -0.00000 2.53478 R5 2.65006 -0.00000 0.00000 -0.00000 -0.00000 2.65006 R6 1.83392 -0.00000 0.00000 0.00000 0.00000 1.83392 R7 2.54775 0.00000 0.00000 0.00000 0.00000 2.54775 R8 2.54093 -0.00000 0.00000 -0.00000 -0.00000 2.54093 R9 2.72097 -0.00000 0.00000 -0.00000 -0.00000 2.72097 R10 2.49165 -0.00000 0.00000 -0.00000 -0.00000 2.49165 R11 2.56303 0.00000 0.00000 0.00000 0.00000 2.56303 R12 2.48691 -0.00000 0.00000 -0.00000 -0.00000 2.48691 R13 2.45779 0.00000 0.00000 0.00000 0.00000 2.45779 R14 2.60049 -0.00000 0.00000 -0.00000 -0.00000 2.60049 R15 2.18994 0.00000 0.00000 0.00000 0.00000 2.18994 R16 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R17 2.03596 -0.00000 0.00000 -0.00000 -0.00000 2.03596 R18 2.92436 -0.00000 0.00000 -0.00000 -0.00000 2.92436 R19 2.05397 -0.00000 0.00000 -0.00000 -0.00000 2.05397 R20 2.05527 -0.00000 0.00000 -0.00000 -0.00000 2.05527 R21 2.95011 0.00000 0.00000 0.00000 0.00000 2.95011 R22 2.86655 -0.00000 0.00000 -0.00000 -0.00000 2.86655 R23 2.88940 0.00000 0.00000 -0.00000 -0.00000 2.88940 R24 2.83308 0.00000 0.00000 -0.00000 -0.00000 2.83308 R25 2.06002 0.00000 0.00000 -0.00000 -0.00000 2.06002 R26 2.05621 -0.00000 0.00000 -0.00000 -0.00000 2.05621 R27 2.05719 0.00000 0.00000 -0.00000 -0.00000 2.05719 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58350 -0.00000 0.00000 -0.00000 -0.00000 2.58350 R30 2.03345 0.00000 0.00000 0.00000 0.00000 2.03345 R31 2.77062 -0.00000 0.00000 -0.00000 -0.00000 2.77062 R32 2.69818 0.00000 0.00000 0.00000 0.00000 2.69818 R33 2.64210 -0.00000 0.00000 -0.00000 -0.00000 2.64210 R34 2.64100 -0.00000 0.00000 -0.00000 -0.00000 2.64100 R35 2.61008 -0.00000 0.00000 0.00000 0.00000 2.61008 R36 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 R37 2.64216 -0.00000 0.00000 -0.00000 -0.00000 2.64216 R38 2.04139 -0.00000 0.00000 -0.00000 -0.00000 2.04139 R39 2.63992 -0.00000 0.00000 0.00000 0.00000 2.63992 R40 2.61246 -0.00000 0.00000 -0.00000 -0.00000 2.61246 R41 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R42 2.04052 -0.00000 0.00000 0.00000 0.00000 2.04052 R43 2.62831 -0.00000 0.00000 -0.00000 -0.00000 2.62831 R44 2.62607 -0.00000 0.00000 0.00000 0.00000 2.62607 R45 2.61276 -0.00000 0.00000 0.00000 0.00000 2.61276 R46 2.03734 -0.00000 0.00000 -0.00000 -0.00000 2.03734 R47 2.61238 -0.00000 0.00000 -0.00000 -0.00000 2.61238 R48 2.62243 -0.00000 0.00000 0.00000 0.00000 2.62243 R49 2.04018 -0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60803 0.00000 0.00000 -0.00000 -0.00000 2.60803 R51 2.04075 0.00000 0.00000 0.00000 0.00000 2.04075 A1 1.56128 -0.00000 0.00000 -0.00000 -0.00000 1.56128 A2 1.86094 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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 0.000028 0.000004 NO Predicted change in Energy=-7.100764D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901143 8.086291 6.690734 2 9 0 -1.728373 11.014374 3.034126 3 9 0 2.309244 9.219956 -0.088451 4 8 0 1.183029 8.321564 4.465793 5 7 0 1.082093 11.276539 4.991514 6 7 0 2.353292 11.065678 5.388071 7 7 0 2.189093 12.999850 4.228912 8 7 0 -0.473189 7.322532 6.508626 9 7 0 3.562749 4.012977 12.045124 10 6 0 2.973033 12.125804 4.907899 11 6 0 1.006450 12.426902 4.299484 12 6 0 0.044182 10.308588 5.234527 13 6 0 0.064051 9.132851 4.228538 14 6 0 -1.251563 8.307413 4.386441 15 6 0 -1.243523 7.077574 3.477985 16 6 0 -1.419505 7.883118 5.814508 17 6 0 -2.169783 7.365906 8.062215 18 6 0 -0.873565 7.026031 7.791393 19 6 0 2.812854 4.525960 11.325764 20 6 0 0.072007 6.389151 8.713279 21 6 0 -0.186710 6.321786 10.085618 22 6 0 0.705740 5.710517 10.944442 23 6 0 1.886736 5.156815 10.440905 24 6 0 2.159038 5.224965 9.072410 25 6 0 1.257262 5.835895 8.221088 26 6 0 0.181203 9.636756 2.802573 27 6 0 1.215636 9.197579 1.983113 28 6 0 1.303589 9.659266 0.682835 29 6 0 0.394444 10.553040 0.148339 30 6 0 -0.638784 11.002662 0.958324 31 6 0 -0.723226 10.538853 2.255419 32 1 0 4.028606 12.277137 5.059661 33 1 0 0.081363 12.794393 3.887269 34 1 0 1.035053 7.887701 5.321172 35 1 0 -2.084292 8.956764 4.115788 36 1 0 -2.728238 7.215787 8.969677 37 1 0 -1.085685 6.764913 10.490647 38 1 0 0.501081 5.664481 12.004135 39 1 0 3.072565 4.797600 8.685233 40 1 0 1.460692 5.884127 7.161724 41 1 0 1.945497 8.504576 2.369606 42 1 0 0.500686 10.889591 -0.871967 43 1 0 -1.373830 11.707984 0.599932 44 1 0 -0.910527 10.826668 5.195703 45 1 0 0.187952 9.910934 6.236566 46 1 0 -0.383969 6.452757 3.711922 47 1 0 -2.151502 6.493587 3.618071 48 1 0 -1.181169 7.376821 2.433267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829062 0.000000 3 F 8.625004 5.410432 0.000000 4 O 4.656843 4.216297 4.776673 0.000000 5 N 5.378774 3.434941 5.616180 3.003073 0.000000 6 N 6.179220 4.712078 5.779354 3.122543 1.348209 7 N 7.490937 4.551502 5.739482 4.791099 2.185591 8 N 2.551755 5.222771 7.406995 2.813235 4.511619 9 N 9.329699 12.578299 13.263014 9.037326 10.424318 10 C 7.348613 5.181652 5.817911 4.227506 2.074583 11 C 6.310964 3.328006 5.588895 4.112498 1.344604 12 C 3.966622 2.912362 5.886401 2.415820 1.439876 13 C 3.993755 2.859988 4.866710 1.402351 2.492778 14 C 2.842495 3.063289 5.791091 2.435926 3.824628 15 C 3.753262 3.991301 5.470961 2.900246 5.032948 16 C 1.733293 4.198891 7.108842 2.963857 4.295419 17 C 1.713126 6.227988 9.483276 5.008880 5.941124 18 C 2.539030 6.266512 8.776989 4.119175 5.452591 19 C 8.173691 11.466190 12.351985 8.007631 9.417461 20 C 3.976254 7.542337 9.512578 4.796846 6.225623 21 C 4.691147 8.609335 10.869262 6.120273 7.218680 22 C 6.062008 9.830001 11.688119 7.001305 8.158407 23 C 6.750511 10.111399 11.294023 6.798000 8.233732 24 C 6.282117 9.224429 9.995193 5.635818 7.378013 25 C 4.969768 7.914243 9.033658 4.504032 6.329411 26 C 5.198327 2.365994 3.613904 2.345141 2.879575 27 C 6.351734 3.615600 2.342618 2.632900 3.659287 28 C 7.499926 4.069113 1.341349 4.014318 4.607532 29 C 7.729728 3.612056 2.345132 4.923592 4.944963 30 C 6.817919 2.344418 3.600646 4.775942 4.393523 31 C 5.516376 1.357507 4.053282 3.665506 3.359996 32 H 8.261054 6.232189 6.229416 4.908823 3.112520 33 H 6.238668 2.677959 5.791926 4.642688 2.127133 34 H 4.172383 4.758486 5.715111 0.970468 3.405160 35 H 2.838189 2.351686 6.086712 3.346844 4.021722 36 H 2.445660 7.117567 10.556638 6.066773 6.843546 37 H 4.413759 8.606432 11.378493 6.623375 7.436027 38 H 6.758144 10.679554 12.733479 8.021954 9.000535 39 H 7.104837 9.676378 9.854817 5.813118 7.718951 40 H 4.908867 7.316190 8.025761 3.645030 5.825055 41 H 6.506692 4.498666 2.585754 2.238046 3.911988 42 H 8.753592 4.499093 2.583111 5.962552 5.904927 43 H 7.248946 2.555797 4.497688 5.740231 5.050118 44 H 3.702342 2.318732 6.393023 3.345339 2.052952 45 H 3.616365 3.891723 6.706950 2.579130 2.052930 46 H 4.228230 4.803664 5.417898 2.552693 5.201497 47 H 3.541176 4.577941 6.408561 3.896053 5.934569 48 H 4.646256 3.727232 4.683929 3.257780 5.184090 6 7 8 9 10 6 N 0.000000 7 N 2.260892 0.000000 8 N 4.822424 6.672089 0.000000 9 N 9.773419 11.989328 7.608860 0.000000 10 C 1.318526 1.356297 6.124556 10.821538 0.000000 11 C 2.202711 1.316014 5.755365 11.718521 2.080451 12 C 2.434902 3.585358 3.287481 9.919640 3.462243 13 C 3.212625 4.412423 2.960521 9.977626 4.228649 14 C 4.648255 5.820816 2.465670 10.013751 5.718325 15 C 5.700042 6.886225 3.136591 10.290183 6.731168 16 C 4.954244 6.458873 1.300605 8.866872 6.173873 17 C 6.426317 8.089210 2.300859 7.743876 7.684717 18 C 5.701518 7.599846 1.376120 6.844969 7.008462 19 C 8.845072 11.070736 6.467125 1.158867 9.948480 20 C 6.175044 8.263954 2.455389 5.378909 7.470345 21 C 7.143043 9.194672 3.725377 4.819616 8.395199 22 C 7.890845 10.021630 4.864661 3.500805 9.095954 23 C 7.788675 10.009669 5.071724 2.586678 8.964429 24 C 6.908401 9.160197 4.231003 3.503762 8.101068 25 C 6.047966 8.253970 2.852556 4.823023 7.313278 26 C 3.666686 4.168508 4.417996 11.335188 4.292094 27 C 4.046949 4.522001 5.181524 11.559978 4.496367 28 C 5.021864 4.951593 6.523581 12.887436 5.169334 29 C 5.617355 5.085147 7.186253 13.940734 5.637031 30 C 5.345947 4.762603 6.661579 13.763201 5.468621 31 C 4.422219 4.293341 5.338259 12.521780 4.818339 32 H 2.093362 2.143891 6.849362 10.830976 1.077111 33 H 3.225294 2.145101 6.092643 12.481342 3.138543 34 H 3.441187 5.353401 2.001064 8.161756 4.678469 35 H 5.075270 5.883974 3.315425 10.918080 6.020530 36 H 7.312422 8.950440 3.339673 7.700187 8.550485 37 H 7.507291 9.423796 4.067257 5.621164 8.739532 38 H 8.739331 10.821789 5.822280 3.478930 9.910388 39 H 7.118808 9.376365 4.866751 3.484936 8.245043 40 H 5.548968 7.730813 2.497087 5.636261 6.806279 41 H 3.979532 4.870713 4.937485 10.789144 4.540050 42 H 6.530791 5.772597 8.255028 14.950427 6.406838 43 H 6.101662 5.247174 7.413232 14.648391 6.134197 44 H 3.278208 3.907051 3.767493 10.646650 4.105195 45 H 2.596550 4.192450 2.685321 8.939491 3.798378 46 H 5.619707 7.053535 2.930191 9.537890 6.699499 47 H 6.658084 7.845084 3.443718 10.479566 7.723106 48 H 5.901775 6.797165 4.136754 11.234233 6.777465 11 12 13 14 15 11 C 0.000000 12 C 2.507492 0.000000 13 C 3.426940 1.547503 0.000000 14 C 4.698550 2.530397 1.561129 0.000000 15 C 5.861104 3.896547 2.548969 1.529006 0.000000 16 C 5.369034 2.891654 2.505608 1.499202 2.477743 17 C 7.061181 4.642934 4.775897 3.903956 4.685750 18 C 6.700544 4.260869 4.244026 3.657667 4.329551 19 C 10.726443 8.843500 8.896628 8.886680 9.195247 20 C 7.537189 5.240657 5.257458 4.914580 5.441769 21 C 8.495612 6.283390 6.501566 6.128397 6.734158 22 C 9.452816 7.360914 7.564887 7.319992 7.836865 23 C 9.557516 7.552625 7.597667 7.512105 7.872108 24 C 8.716489 6.711571 6.566859 6.564449 6.804937 25 C 7.673542 5.513265 5.313580 5.206450 5.503882 26 C 3.272107 2.526763 1.516911 2.515673 3.005901 27 C 3.979681 3.630198 2.524335 3.557450 3.574426 28 C 4.563797 4.767140 3.792832 4.698192 4.578841 29 C 4.595423 5.104092 4.332911 5.070867 5.084127 30 C 3.987305 4.385669 3.832032 4.403618 4.703267 31 C 3.276386 3.084967 2.547517 3.130451 3.707537 32 H 3.119893 4.447628 5.127864 6.640190 7.571823 33 H 1.077384 2.827669 3.677452 4.707319 5.882589 34 H 4.652850 2.617256 1.920181 2.505693 3.040650 35 H 4.650622 2.758515 2.158494 1.090113 2.155236 36 H 7.931855 5.585972 5.826699 4.937436 5.690533 37 H 8.646713 6.439024 6.792867 6.298266 7.021403 38 H 10.263887 8.222170 8.525286 8.251431 8.816785 39 H 9.039351 7.172828 6.907076 7.035374 7.137389 40 H 7.155883 5.029557 4.594388 4.575024 4.723031 41 H 4.471116 3.882941 2.718491 3.785193 3.665336 42 H 5.418766 6.151034 5.412202 6.114644 6.041177 43 H 4.457495 5.044655 4.676066 5.090824 5.453519 44 H 2.653066 1.086915 2.180419 2.667932 4.137288 45 H 3.279073 1.087603 2.157068 2.840149 4.205570 46 H 6.161891 4.167622 2.765957 2.155793 1.088097 47 H 6.755827 4.689157 3.499580 2.165697 1.088619 48 H 5.811347 4.236013 2.803072 2.164681 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.425409 0.000000 18 C 2.222774 1.367128 0.000000 19 C 7.717339 6.598691 5.686108 0.000000 20 C 3.586004 2.530526 1.466151 4.220047 0.000000 21 C 4.711680 3.019425 2.496237 3.709493 1.398137 22 C 5.962642 4.395018 3.763841 2.447143 2.416661 23 C 6.306149 5.195536 4.258303 1.427813 2.792236 24 C 5.521383 4.933844 3.752536 2.448201 2.416609 25 C 4.140994 3.756436 2.478202 3.711443 1.397559 26 C 3.835266 6.192554 5.728591 10.280594 6.745021 27 C 4.832324 7.195245 6.543432 10.566941 7.381754 28 C 6.074867 8.472252 7.887048 11.912206 8.757767 29 C 6.521071 8.908564 8.512575 12.927074 9.528911 30 C 5.824397 8.126205 7.909460 12.702176 9.051466 31 C 4.494980 6.773403 6.558165 11.442461 7.717279 32 H 7.039823 8.459051 7.685555 10.041057 7.979472 33 H 5.485205 7.208765 7.030510 11.452477 8.019825 34 H 2.503649 4.249301 3.238409 7.107531 3.831384 35 H 2.116673 4.255869 4.324773 9.777414 5.690272 36 H 3.480404 1.076056 2.205487 6.594697 2.930946 37 H 4.819554 2.726490 2.720138 4.572629 2.154179 38 H 6.849999 5.056391 4.635802 2.664716 3.396907 39 H 6.159560 5.870823 4.619178 2.667141 3.396641 40 H 3.755862 4.023295 2.673797 4.583905 2.142620 41 H 4.855594 7.116031 6.287208 9.838418 6.944579 42 H 7.578585 9.968317 9.584856 13.950862 10.597861 43 H 6.467108 8.670227 8.595817 13.570309 9.808509 44 H 3.050650 4.666850 4.602588 9.546735 5.747198 45 H 2.621848 3.920341 3.444847 7.860534 4.307030 46 H 2.745749 4.790409 4.148546 8.479552 5.022502 47 H 2.700175 4.528983 4.396957 9.376829 5.560220 48 H 3.427234 5.715114 5.378401 10.156581 6.479545 21 22 23 24 25 21 C 0.000000 22 C 1.381194 0.000000 23 C 2.404696 1.398172 0.000000 24 C 2.780673 2.419161 1.396987 0.000000 25 C 2.407824 2.781466 2.405197 1.382456 0.000000 26 C 8.010439 9.054310 9.017917 7.917486 6.705576 27 C 8.711334 9.629383 9.397467 8.181063 7.086253 28 C 10.088216 11.011386 10.762530 9.527843 8.452548 29 C 10.816227 11.836502 11.716787 10.542354 9.389632 30 C 10.267545 11.381437 11.422413 10.346399 9.112530 31 C 8.909743 10.042604 10.138068 9.111324 7.850437 32 H 8.859759 9.422982 9.178473 8.326497 7.691850 33 H 8.965826 10.018725 10.224584 9.407372 8.281631 34 H 5.161854 6.039018 5.864705 4.735535 3.559325 35 H 6.795793 8.059337 8.379485 7.516666 6.144859 36 H 2.916150 4.237658 5.263256 5.278200 4.283538 37 H 1.081002 2.127648 3.379902 3.861484 3.391662 38 H 2.141451 1.080256 2.149756 3.396617 3.861688 39 H 3.860971 3.396955 2.148863 1.080315 2.142152 40 H 3.384470 3.861224 3.385783 2.138434 1.079798 41 H 8.297453 9.103383 8.738239 7.465188 6.468027 42 H 11.891426 12.903192 12.758014 11.564114 10.430527 43 H 10.972631 12.136850 12.263517 11.238042 9.974272 44 H 6.687985 7.863545 8.214868 7.471959 6.225759 45 H 5.276131 6.330538 6.569930 5.821125 4.657004 46 H 6.378093 7.351716 7.219056 6.058810 4.838051 47 H 6.761589 7.902705 8.040235 7.066821 5.765413 48 H 7.788487 8.875647 8.857919 7.737292 6.466782 26 27 28 29 30 26 C 0.000000 27 C 1.390842 0.000000 28 C 2.398655 1.382612 0.000000 29 C 2.816027 2.424465 1.382412 0.000000 30 C 2.437074 2.783414 2.377692 1.387731 0.000000 31 C 1.389658 2.373258 2.711950 2.385199 1.380110 32 H 5.183490 5.182820 5.782350 6.348286 6.342695 33 H 3.340239 4.224861 4.646639 4.370501 3.508223 34 H 3.183017 3.590408 4.972397 5.854282 5.615973 35 H 2.705437 3.936473 4.874056 4.942963 4.030480 36 H 7.235960 8.264001 9.534043 9.935010 9.104286 37 H 8.304154 9.142870 10.501385 11.113237 10.441428 38 H 10.027464 10.649612 12.032213 12.824558 12.320934 39 H 8.147582 8.229605 9.529084 10.638420 10.582156 40 H 5.892497 6.152806 7.500157 8.492538 8.312002 41 H 2.140566 1.078112 2.142557 3.396468 3.861432 42 H 3.895370 3.394929 2.139103 1.079619 2.158967 43 H 3.399962 3.862728 3.372343 2.159775 1.079916 44 H 2.887012 4.182731 5.160535 5.220508 4.249729 45 H 3.444928 4.433607 5.670266 6.125476 5.452999 46 H 3.359195 3.616844 4.722809 5.487930 5.324366 47 H 3.998257 4.617605 5.529448 5.916084 5.449250 48 H 2.664536 3.043431 3.800999 4.218035 3.951754 31 32 33 34 35 31 C 0.000000 32 H 5.784922 0.000000 33 H 2.897888 4.150035 0.000000 34 H 4.418031 5.319483 5.200118 0.000000 35 H 2.795797 7.020206 4.412445 3.510863 0.000000 36 H 7.755263 9.303786 8.052675 5.284451 5.196721 37 H 9.066035 9.275570 9.017829 5.699268 6.814709 38 H 10.967948 10.217454 10.811814 7.063273 8.930246 39 H 9.418733 8.366735 9.793694 5.001708 8.048083 40 H 7.106884 7.203015 7.770224 2.753744 5.593366 41 H 3.357589 5.080153 4.917400 3.149792 4.415068 42 H 3.376613 7.039582 5.143386 6.903033 5.941012 43 H 2.128565 7.028474 3.755590 6.533559 4.520532 44 H 2.960269 5.149506 2.562769 3.526834 2.457739 45 H 4.132077 4.662043 3.720873 2.376762 3.251343 46 H 4.351170 7.430385 6.361103 2.581157 3.053565 47 H 4.501219 8.586115 6.690165 3.872756 2.513858 48 H 3.199967 7.619239 5.749625 3.675954 2.478453 36 37 38 39 40 36 H 0.000000 37 H 2.283554 0.000000 38 H 4.694996 2.453451 0.000000 39 H 6.291094 4.941749 4.287088 0.000000 40 H 4.752805 4.282704 4.941461 2.469768 0.000000 41 H 8.189366 8.841143 10.147740 7.409393 5.483264 42 H 10.990029 12.191740 13.895890 11.621832 9.514014 43 H 9.595150 11.060888 13.042050 11.528050 9.220030 44 H 5.530409 6.675700 8.659998 8.024432 5.823799 45 H 4.820568 5.442132 7.169049 6.361065 4.323304 46 H 5.807048 6.822094 8.376484 6.278613 3.953131 47 H 5.430827 6.960020 8.834572 7.472842 5.096750 48 H 6.718930 8.081146 9.867299 7.989600 5.618352 41 42 43 44 45 41 H 0.000000 42 H 4.275929 0.000000 43 H 4.940800 2.519933 0.000000 44 H 4.640669 6.229935 4.702391 0.000000 45 H 4.474393 7.182396 6.118840 1.768791 0.000000 46 H 3.382039 6.440508 6.187223 4.648653 4.319712 47 H 4.731611 6.820512 6.074856 4.775409 4.899777 48 H 3.324443 5.108107 4.707145 4.427838 4.770881 46 47 48 46 H 0.000000 47 H 1.770494 0.000000 48 H 1.767592 1.767883 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393427 0.0703518 0.0656439 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.7057126226 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.6658900692 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65150.chk" B after Tr= 0.000018 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= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 2999 2894. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 3140 2649. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54787844 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 -0.000000286 0.000000495 -0.000000551 2 9 0.000000973 0.000001071 0.000000254 3 9 0.000001003 0.000000761 0.000000457 4 8 0.000000109 0.000000046 0.000000064 5 7 0.000000811 -0.000000205 0.000000805 6 7 0.000000538 -0.000000412 0.000000788 7 7 0.000001461 -0.000000190 0.000001297 8 7 -0.000000489 0.000000026 -0.000000514 9 7 -0.000002228 -0.000002184 -0.000000644 10 6 0.000000950 -0.000000488 0.000001232 11 6 0.000001155 0.000000075 0.000001011 12 6 0.000000488 0.000000149 0.000000357 13 6 0.000000309 0.000000288 0.000000081 14 6 0.000000095 0.000000619 -0.000000281 15 6 -0.000000039 0.000000856 -0.000000559 16 6 -0.000000085 0.000000312 -0.000000358 17 6 -0.000000812 0.000000044 -0.000000610 18 6 -0.000000731 -0.000000186 -0.000000592 19 6 -0.000001518 -0.000002190 -0.000000191 20 6 -0.000001012 -0.000000697 -0.000000443 21 6 -0.000001280 -0.000000931 -0.000000566 22 6 -0.000001700 -0.000001273 -0.000000560 23 6 -0.000001671 -0.000001445 -0.000000583 24 6 -0.000001272 -0.000001250 -0.000000570 25 6 -0.000001123 -0.000000774 -0.000000552 26 6 0.000000658 0.000000634 0.000000273 27 6 0.000000716 0.000000560 0.000000254 28 6 0.000001010 0.000000825 0.000000418 29 6 0.000001308 0.000001180 0.000000455 30 6 0.000001303 0.000001263 0.000000380 31 6 0.000000966 0.000001001 0.000000310 32 1 0.000000962 -0.000000819 0.000001389 33 1 0.000001217 0.000000436 0.000000894 34 1 -0.000000142 -0.000000157 -0.000000017 35 1 0.000000305 0.000000915 -0.000000273 36 1 -0.000000857 -0.000000020 -0.000000776 37 1 -0.000001197 -0.000000836 -0.000000615 38 1 -0.000001698 -0.000001559 -0.000000579 39 1 -0.000001333 -0.000001398 -0.000000431 40 1 -0.000000882 -0.000000633 -0.000000436 41 1 0.000000467 0.000000287 0.000000234 42 1 0.000001535 0.000001386 0.000000561 43 1 0.000001522 0.000001519 0.000000460 44 1 0.000000578 0.000000388 0.000000336 45 1 0.000000238 -0.000000149 0.000000293 46 1 -0.000000250 0.000000574 -0.000000573 47 1 -0.000000232 0.000001017 -0.000000832 48 1 0.000000160 0.000001065 -0.000000493 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002228 RMS 0.000000862 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000360 RMS 0.000000064 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 18 103 DE= 1.91D-11 DEPred=-7.10D-12 R=-2.69D+00 Trust test=-2.69D+00 RLast= 8.06D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 Eigenvalues --- 0.00119 0.00180 0.00304 0.00371 0.00701 Eigenvalues --- 0.00861 0.01136 0.01370 0.01699 0.01780 Eigenvalues --- 0.01839 0.01874 0.01942 0.02113 0.02126 Eigenvalues --- 0.02183 0.02193 0.02222 0.02230 0.02236 Eigenvalues --- 0.02248 0.02257 0.02267 0.02281 0.02296 Eigenvalues --- 0.02309 0.02314 0.02320 0.02335 0.02398 Eigenvalues --- 0.02504 0.02589 0.02658 0.03783 0.04561 Eigenvalues --- 0.04966 0.05027 0.05402 0.05471 0.05594 Eigenvalues --- 0.05706 0.06003 0.06458 0.06756 0.07349 Eigenvalues --- 0.07707 0.08169 0.08391 0.09534 0.12794 Eigenvalues --- 0.15378 0.15589 0.15894 0.15922 0.15998 Eigenvalues --- 0.16001 0.16002 0.16003 0.16006 0.16019 Eigenvalues --- 0.16032 0.16144 0.16241 0.16700 0.17186 Eigenvalues --- 0.19038 0.19609 0.21045 0.22061 0.22254 Eigenvalues --- 0.22669 0.23006 0.23169 0.23793 0.24118 Eigenvalues --- 0.24491 0.24643 0.24901 0.25002 0.25007 Eigenvalues --- 0.25617 0.25834 0.26082 0.26406 0.27429 Eigenvalues --- 0.29710 0.29885 0.30687 0.30984 0.32542 Eigenvalues --- 0.33766 0.34468 0.34790 0.34987 0.35050 Eigenvalues --- 0.35136 0.35301 0.35521 0.35885 0.35953 Eigenvalues --- 0.35992 0.36020 0.36035 0.36077 0.36181 Eigenvalues --- 0.36502 0.36574 0.36644 0.37355 0.38340 Eigenvalues --- 0.39199 0.41401 0.41894 0.42933 0.43107 Eigenvalues --- 0.43506 0.44249 0.46134 0.46436 0.47190 Eigenvalues --- 0.47264 0.47530 0.47988 0.48321 0.48543 Eigenvalues --- 0.48835 0.50116 0.51011 0.52350 0.52812 Eigenvalues --- 0.53107 0.53733 0.54910 0.56179 0.60910 Eigenvalues --- 0.64739 0.68601 1.29379 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 103 102 101 100 99 98 97 96 95 94 RFO step: Lambda=-9.62742861D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.23416 0.76584 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002155 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27545 0.00000 0.00000 0.00000 0.00000 3.27545 R2 3.23734 -0.00000 -0.00000 0.00000 -0.00000 3.23734 R3 2.56532 0.00000 -0.00000 0.00000 -0.00000 2.56532 R4 2.53478 -0.00000 0.00000 0.00000 0.00000 2.53478 R5 2.65006 -0.00000 0.00000 0.00000 0.00000 2.65006 R6 1.83392 0.00000 -0.00000 -0.00000 -0.00000 1.83392 R7 2.54775 -0.00000 -0.00000 -0.00000 -0.00000 2.54775 R8 2.54093 0.00000 0.00000 -0.00000 -0.00000 2.54093 R9 2.72097 0.00000 0.00000 0.00000 0.00000 2.72097 R10 2.49165 -0.00000 0.00000 -0.00000 -0.00000 2.49165 R11 2.56303 -0.00000 -0.00000 0.00000 -0.00000 2.56303 R12 2.48691 0.00000 0.00000 0.00000 0.00000 2.48691 R13 2.45779 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0.00000 3.14038 D97 0.00048 0.00000 0.00000 -0.00000 0.00000 0.00048 D98 -3.13370 -0.00000 0.00000 0.00000 0.00000 -3.13370 D99 3.13956 0.00000 0.00000 -0.00000 0.00000 3.13956 D100 0.00539 -0.00000 0.00000 -0.00000 0.00000 0.00539 D101 3.13400 -0.00000 -0.00000 -0.00000 -0.00000 3.13400 D102 -0.01415 -0.00000 -0.00000 -0.00000 -0.00000 -0.01415 D103 -0.00351 -0.00000 0.00000 -0.00000 0.00000 -0.00351 D104 3.13152 0.00000 0.00000 0.00000 0.00000 3.13152 D105 0.03077 0.00000 0.00000 0.00000 0.00000 0.03077 D106 -3.13430 0.00000 0.00000 0.00000 0.00000 -3.13430 D107 -3.11498 0.00000 -0.00000 0.00000 -0.00000 -3.11498 D108 0.00313 0.00000 -0.00000 0.00000 0.00000 0.00313 D109 -3.14026 0.00000 -0.00000 0.00000 0.00000 -3.14026 D110 -0.00066 0.00000 -0.00000 -0.00000 -0.00000 -0.00066 D111 0.00795 -0.00000 -0.00000 -0.00000 -0.00000 0.00795 D112 -3.13564 -0.00000 -0.00000 -0.00000 -0.00000 -3.13564 D113 -3.13826 -0.00000 0.00000 -0.00000 -0.00000 -3.13826 D114 -0.00363 -0.00000 0.00000 -0.00000 0.00000 -0.00363 D115 0.00534 0.00000 0.00000 0.00000 0.00000 0.00534 D116 3.13996 0.00000 0.00000 0.00000 0.00000 3.13996 D117 -0.00564 -0.00000 -0.00000 -0.00000 -0.00000 -0.00564 D118 3.13151 -0.00000 0.00000 0.00000 0.00000 3.13151 D119 -3.14016 -0.00000 -0.00000 -0.00000 -0.00000 -3.14016 D120 -0.00302 -0.00000 -0.00000 0.00000 -0.00000 -0.00302 D121 3.11986 0.00000 0.00000 0.00000 0.00000 3.11986 D122 0.00151 0.00000 -0.00000 0.00000 0.00000 0.00151 D123 -0.01739 -0.00000 0.00000 -0.00000 0.00000 -0.01739 D124 -3.13574 0.00000 -0.00000 -0.00000 -0.00000 -3.13574 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000136 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-3.212829D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901150 8.086283 6.690734 2 9 0 -1.728369 11.014382 3.034129 3 9 0 2.309234 9.219944 -0.088456 4 8 0 1.183025 8.321560 4.465790 5 7 0 1.082103 11.276534 4.991512 6 7 0 2.353301 11.065667 5.388069 7 7 0 2.189111 12.999839 4.228909 8 7 0 -0.473191 7.322538 6.508629 9 7 0 3.562757 4.012994 12.045127 10 6 0 2.973047 12.125790 4.907897 11 6 0 1.006465 12.426897 4.299481 12 6 0 0.044187 10.308588 5.234527 13 6 0 0.064050 9.132851 4.228538 14 6 0 -1.251567 8.307418 4.386443 15 6 0 -1.243534 7.077580 3.477986 16 6 0 -1.419508 7.883121 5.814510 17 6 0 -2.169789 7.365897 8.062213 18 6 0 -0.873569 7.026030 7.791394 19 6 0 2.812861 4.525974 11.325766 20 6 0 0.072005 6.389152 8.713280 21 6 0 -0.186729 6.321753 10.085614 22 6 0 0.705724 5.710487 10.944438 23 6 0 1.886739 5.156824 10.440907 24 6 0 2.159058 5.225008 9.072417 25 6 0 1.257279 5.835934 8.221095 26 6 0 0.181201 9.636755 2.802573 27 6 0 1.215630 9.197573 1.983111 28 6 0 1.303582 9.659259 0.682832 29 6 0 0.394440 10.553037 0.148337 30 6 0 -0.638784 11.002664 0.958325 31 6 0 -0.723226 10.538856 2.255420 32 1 0 4.028621 12.277118 5.059658 33 1 0 0.081380 12.794392 3.887266 34 1 0 1.035049 7.887699 5.321171 35 1 0 -2.084294 8.956773 4.115794 36 1 0 -2.728246 7.215775 8.969674 37 1 0 -1.085721 6.764848 10.490641 38 1 0 0.501050 5.664425 12.004127 39 1 0 3.072601 4.797672 8.685243 40 1 0 1.460724 5.884191 7.161735 41 1 0 1.945488 8.504567 2.369602 42 1 0 0.500681 10.889586 -0.871969 43 1 0 -1.373828 11.707989 0.599934 44 1 0 -0.910520 10.826673 5.195704 45 1 0 0.187957 9.910934 6.236566 46 1 0 -0.383981 6.452760 3.711918 47 1 0 -2.151514 6.493595 3.618076 48 1 0 -1.181185 7.376828 2.433268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829071 0.000000 3 F 8.625004 5.410432 0.000000 4 O 4.656845 4.216297 4.776673 0.000000 5 N 5.378788 3.434942 5.616181 3.003072 0.000000 6 N 6.179232 4.712080 5.779357 3.122542 1.348209 7 N 7.490952 4.551504 5.739484 4.791098 2.185591 8 N 2.551755 5.222771 7.406994 2.813234 4.511615 9 N 9.329700 12.578296 13.263011 9.037323 10.424305 10 C 7.348626 5.181655 5.817914 4.227505 2.074583 11 C 6.310980 3.328007 5.588895 4.112496 1.344604 12 C 3.966634 2.912362 5.886402 2.415820 1.439876 13 C 3.993760 2.859988 4.866710 1.402351 2.492777 14 C 2.842495 3.063290 5.791091 2.435926 3.824628 15 C 3.753254 3.991301 5.470959 2.900247 5.032948 16 C 1.733293 4.198893 7.108841 2.963857 4.295420 17 C 1.713126 6.227995 9.483277 5.008883 5.941135 18 C 2.539030 6.266515 8.776989 4.119177 5.452594 19 C 8.173693 11.466187 12.351982 8.007628 9.417450 20 C 3.976255 7.542338 9.512578 4.796846 6.225622 21 C 4.691147 8.609348 10.869271 6.120284 7.218703 22 C 6.062009 9.830010 11.688126 7.001314 8.158423 23 C 6.750512 10.111397 11.294022 6.797998 8.233723 24 C 6.282119 9.224417 9.995182 5.635804 7.377980 25 C 4.969770 7.914230 9.033646 4.504016 6.329378 26 C 5.198331 2.365994 3.613904 2.345141 2.879576 27 C 6.351736 3.615600 2.342618 2.632899 3.659288 28 C 7.499927 4.069113 1.341349 4.014318 4.607533 29 C 7.729731 3.612056 2.345132 4.923592 4.944964 30 C 6.817924 2.344418 3.600646 4.775942 4.393525 31 C 5.516382 1.357507 4.053282 3.665506 3.359997 32 H 8.261066 6.232191 6.229421 4.908822 3.112520 33 H 6.238685 2.677960 5.791924 4.642687 2.127133 34 H 4.172385 4.758486 5.715111 0.970468 3.405157 35 H 2.838189 2.351688 6.086712 3.346844 4.021722 36 H 2.445659 7.117574 10.556638 6.066776 6.843559 37 H 4.413759 8.606457 11.378510 6.623396 7.436073 38 H 6.758144 10.679570 12.733492 8.021968 9.000565 39 H 7.104839 9.676357 9.854797 5.813095 7.718898 40 H 4.908869 7.316167 8.025739 3.644997 5.824997 41 H 6.506692 4.498666 2.585754 2.238046 3.911988 42 H 8.753595 4.499093 2.583111 5.962552 5.904929 43 H 7.248952 2.555797 4.497688 5.740231 5.050120 44 H 3.702358 2.318732 6.393022 3.345339 2.052953 45 H 3.616379 3.891722 6.706950 2.579131 2.052930 46 H 4.228224 4.803662 5.417892 2.552693 5.201496 47 H 3.541163 4.577942 6.408559 3.896053 5.934569 48 H 4.646248 3.727229 4.683929 3.257784 5.184090 6 7 8 9 10 6 N 0.000000 7 N 2.260892 0.000000 8 N 4.822419 6.672085 0.000000 9 N 9.773402 11.989309 7.608861 0.000000 10 C 1.318526 1.356297 6.124551 10.821518 0.000000 11 C 2.202711 1.316014 5.755362 11.718507 2.080451 12 C 2.434902 3.585358 3.287478 9.919632 3.462243 13 C 3.212625 4.412423 2.960520 9.977623 4.228649 14 C 4.648254 5.820816 2.465671 10.013752 5.718325 15 C 5.700042 6.886224 3.136595 10.290191 6.731168 16 C 4.954244 6.458874 1.300605 8.866873 6.173874 17 C 6.426327 8.089223 2.300858 7.743878 7.684728 18 C 5.701520 7.599849 1.376120 6.844970 7.008463 19 C 8.845057 11.070720 6.467126 1.158867 9.948463 20 C 6.175041 8.263952 2.455389 5.378910 7.470341 21 C 7.143067 9.194697 3.725380 4.819616 8.395224 22 C 7.890862 10.021648 4.864663 3.500805 9.095971 23 C 7.788663 10.009657 5.071725 2.586678 8.964415 24 C 6.908360 9.160157 4.231002 3.503762 8.101024 25 C 6.047926 8.253932 2.852553 4.823023 7.313236 26 C 3.666688 4.168509 4.417996 11.335185 4.292095 27 C 4.046951 4.522002 5.181523 11.559975 4.496369 28 C 5.021867 4.951595 6.523580 12.887432 5.169338 29 C 5.617358 5.085150 7.186252 13.940731 5.637035 30 C 5.345950 4.762606 6.661578 13.763198 5.468625 31 C 4.422221 4.293344 5.338259 12.521776 4.818342 32 H 2.093362 2.143891 6.849356 10.830952 1.077111 33 H 3.225294 2.145101 6.092641 12.481331 3.138543 34 H 3.441183 5.353398 2.001062 8.161753 4.678466 35 H 5.075270 5.883975 3.315425 10.918079 6.020531 36 H 7.312433 8.950455 3.339673 7.700191 8.550498 37 H 7.507339 9.423848 4.067263 5.621163 8.739583 38 H 8.739363 10.821824 5.822283 3.478930 9.910423 39 H 7.118744 9.376301 4.866748 3.484937 8.244972 40 H 5.548899 7.730748 2.497081 5.636261 6.806208 41 H 3.979534 4.870713 4.937484 10.789141 4.540052 42 H 6.530795 5.772600 8.255028 14.950424 6.406843 43 H 6.101665 5.247177 7.413232 14.648388 6.134201 44 H 3.278208 3.907051 3.767492 10.646644 4.105195 45 H 2.596550 4.192450 2.685317 8.939482 3.798378 46 H 5.619706 7.053532 2.930199 9.537901 6.699497 47 H 6.658083 7.845084 3.443721 10.479574 7.723107 48 H 5.901777 6.797166 4.136759 11.234242 6.777467 11 12 13 14 15 11 C 0.000000 12 C 2.507492 0.000000 13 C 3.426940 1.547503 0.000000 14 C 4.698551 2.530397 1.561129 0.000000 15 C 5.861104 3.896547 2.548969 1.529006 0.000000 16 C 5.369036 2.891656 2.505609 1.499202 2.477742 17 C 7.061193 4.642944 4.775901 3.903956 4.685745 18 C 6.700548 4.260873 4.244028 3.657667 4.329552 19 C 10.726431 8.843494 8.896625 8.886681 9.195254 20 C 7.537188 5.240657 5.257458 4.914581 5.441772 21 C 8.495636 6.283409 6.501578 6.128401 6.734157 22 C 9.452833 7.360928 7.564896 7.319996 7.836865 23 C 9.557507 7.552620 7.597665 7.512106 7.872114 24 C 8.716455 6.711547 6.566846 6.564447 6.804948 25 C 7.673510 5.513240 5.313565 5.206448 5.503893 26 C 3.272107 2.526763 1.516911 2.515673 3.005900 27 C 3.979680 3.630198 2.524335 3.557449 3.574424 28 C 4.563798 4.767141 3.792832 4.698191 4.578838 29 C 4.595424 5.104092 4.332911 5.070867 5.084125 30 C 3.987307 4.385669 3.832032 4.403618 4.703265 31 C 3.276388 3.084967 2.547517 3.130451 3.707536 32 H 3.119893 4.447628 5.127865 6.640190 7.571823 33 H 1.077384 2.827669 3.677451 4.707320 5.882588 34 H 4.652847 2.617254 1.920180 2.505693 3.040653 35 H 4.650623 2.758514 2.158494 1.090114 2.155236 36 H 7.931870 5.585983 5.826704 4.937435 5.690528 37 H 8.646762 6.439062 6.792889 6.298274 7.021398 38 H 10.263919 8.222194 8.525300 8.251435 8.816783 39 H 9.039297 7.172791 6.907053 7.035370 7.137404 40 H 7.155826 5.029513 4.594359 4.575019 4.723049 41 H 4.471115 3.882941 2.718491 3.785193 3.665334 42 H 5.418767 6.151035 5.412202 6.114643 6.041174 43 H 4.457497 5.044655 4.676066 5.090824 5.453517 44 H 2.653066 1.086915 2.180419 2.667933 4.137288 45 H 3.279073 1.087603 2.157068 2.840149 4.205570 46 H 6.161889 4.167622 2.765956 2.155793 1.088097 47 H 6.755828 4.689157 3.499580 2.165697 1.088619 48 H 5.811347 4.236013 2.803073 2.164681 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.425409 0.000000 18 C 2.222775 1.367128 0.000000 19 C 7.717340 6.598693 5.686109 0.000000 20 C 3.586004 2.530526 1.466151 4.220048 0.000000 21 C 4.711682 3.019423 2.496237 3.709493 1.398137 22 C 5.962643 4.395018 3.763842 2.447143 2.416661 23 C 6.306149 5.195538 4.258303 1.427813 2.792236 24 C 5.521382 4.933846 3.752536 2.448201 2.416609 25 C 4.140993 3.756439 2.478202 3.711443 1.397559 26 C 3.835266 6.192557 5.728592 10.280591 6.745022 27 C 4.832324 7.195247 6.543432 10.566939 7.381754 28 C 6.074867 8.472254 7.887049 11.912203 8.757767 29 C 6.521071 8.908567 8.512576 12.927071 9.528911 30 C 5.824398 8.126209 7.909462 12.702174 9.051467 31 C 4.494981 6.773408 6.558168 11.442458 7.717279 32 H 7.039823 8.459060 7.685556 10.041036 7.979467 33 H 5.485208 7.208779 7.030515 11.452467 8.019825 34 H 2.503649 4.249303 3.238410 7.107529 3.831384 35 H 2.116673 4.255869 4.324773 9.777413 5.690271 36 H 3.480403 1.076056 2.205487 6.594700 2.930948 37 H 4.819559 2.726486 2.720139 4.572629 2.154179 38 H 6.850001 5.056390 4.635802 2.664717 3.396908 39 H 6.159558 5.870827 4.619178 2.667142 3.396641 40 H 3.755859 4.023300 2.673797 4.583905 2.142620 41 H 4.855594 7.116031 6.287208 9.838415 6.944579 42 H 7.578585 9.968319 9.584857 13.950859 10.597862 43 H 6.467110 8.670232 8.595819 13.570306 9.808510 44 H 3.050654 4.666862 4.602593 9.546729 5.747199 45 H 2.621850 3.920352 3.444851 7.860527 4.307030 46 H 2.745750 4.790407 4.148549 8.479563 5.022509 47 H 2.700174 4.528973 4.396956 9.376836 5.560221 48 H 3.427233 5.715110 5.378402 10.156589 6.479549 21 22 23 24 25 21 C 0.000000 22 C 1.381194 0.000000 23 C 2.404696 1.398172 0.000000 24 C 2.780672 2.419160 1.396987 0.000000 25 C 2.407824 2.781466 2.405197 1.382456 0.000000 26 C 8.010450 9.054318 9.017915 7.917473 6.705563 27 C 8.711344 9.629390 9.397465 8.181050 7.086240 28 C 10.088226 11.011394 10.762528 9.527831 8.452536 29 C 10.816238 11.836511 11.716785 10.542342 9.389620 30 C 10.267556 11.381446 11.422411 10.346387 9.112518 31 C 8.909755 10.042613 10.138066 9.111311 7.850424 32 H 8.859785 9.422999 9.178457 8.326448 7.691805 33 H 8.965850 10.018742 10.224576 9.407343 8.281603 34 H 5.161865 6.039026 5.864703 4.735521 3.559309 35 H 6.795796 8.059340 8.379485 7.516663 6.144856 36 H 2.916146 4.237657 5.263259 5.278206 4.283544 37 H 1.081002 2.127647 3.379902 3.861484 3.391662 38 H 2.141451 1.080256 2.149756 3.396617 3.861688 39 H 3.860971 3.396955 2.148863 1.080315 2.142152 40 H 3.384470 3.861224 3.385782 2.138434 1.079798 41 H 8.297462 9.103391 8.738238 7.465176 6.468014 42 H 11.891437 12.903201 12.758012 11.564103 10.430515 43 H 10.972643 12.136859 12.263516 11.238029 9.974260 44 H 6.688005 7.863558 8.214865 7.471939 6.225739 45 H 5.276153 6.330553 6.569924 5.821099 4.656977 46 H 6.378093 7.351719 7.219066 6.058826 4.838066 47 H 6.761580 7.902699 8.040241 7.066837 5.765430 48 H 7.788487 8.875649 8.857926 7.737303 6.466793 26 27 28 29 30 26 C 0.000000 27 C 1.390842 0.000000 28 C 2.398655 1.382612 0.000000 29 C 2.816027 2.424465 1.382412 0.000000 30 C 2.437074 2.783414 2.377692 1.387731 0.000000 31 C 1.389658 2.373258 2.711950 2.385199 1.380110 32 H 5.183492 5.182823 5.782355 6.348291 6.342700 33 H 3.340238 4.224860 4.646637 4.370500 3.508223 34 H 3.183017 3.590407 4.972397 5.854282 5.615973 35 H 2.705438 3.936473 4.874056 4.942964 4.030481 36 H 7.235963 8.264003 9.534045 9.935012 9.104290 37 H 8.304175 9.142889 10.501405 11.113257 10.441450 38 H 10.027478 10.649626 12.032227 12.824572 12.320949 39 H 8.147560 8.229584 9.529063 10.638399 10.582135 40 H 5.892471 6.152781 7.500134 8.492516 8.311979 41 H 2.140567 1.078112 2.142557 3.396468 3.861432 42 H 3.895370 3.394929 2.139103 1.079619 2.158967 43 H 3.399962 3.862728 3.372343 2.159775 1.079916 44 H 2.887011 4.182730 5.160534 5.220508 4.249729 45 H 3.444928 4.433607 5.670266 6.125476 5.453000 46 H 3.359191 3.616839 4.722803 5.487925 5.324361 47 H 3.998257 4.617604 5.529446 5.916083 5.449250 48 H 2.664536 3.043431 3.800998 4.218033 3.951751 31 32 33 34 35 31 C 0.000000 32 H 5.784925 0.000000 33 H 2.897888 4.150035 0.000000 34 H 4.418031 5.319479 5.200116 0.000000 35 H 2.795798 7.020207 4.412447 3.510863 0.000000 36 H 7.755268 9.303799 8.052691 5.284453 5.196720 37 H 9.066057 9.275623 9.017875 5.699287 6.814716 38 H 10.967963 10.217490 10.811844 7.063286 8.930250 39 H 9.418711 8.366657 9.793647 5.001686 8.048078 40 H 7.106861 7.202939 7.770175 2.753710 5.593360 41 H 3.357589 5.080156 4.917398 3.149792 4.415068 42 H 3.376613 7.039588 5.143385 6.903033 5.941013 43 H 2.128565 7.028479 3.755590 6.533559 4.520534 44 H 2.960268 5.149506 2.562770 3.526833 2.457738 45 H 4.132077 4.662043 3.720873 2.376761 3.251341 46 H 4.351167 7.430383 6.361100 2.581161 3.053565 47 H 4.501219 8.586115 6.690165 3.872757 2.513859 48 H 3.199965 7.619242 5.749624 3.675959 2.478452 36 37 38 39 40 36 H 0.000000 37 H 2.283542 0.000000 38 H 4.694992 2.453450 0.000000 39 H 6.291101 4.941749 4.287088 0.000000 40 H 4.752813 4.282704 4.941461 2.469767 0.000000 41 H 8.189367 8.841161 10.147753 7.409371 5.483239 42 H 10.990031 12.191760 13.895904 11.621811 9.513993 43 H 9.595154 11.060910 13.042065 11.528029 9.220008 44 H 5.530422 6.675738 8.660021 8.024400 5.823762 45 H 4.820581 5.442174 7.169075 6.361025 4.323255 46 H 5.807045 6.822090 8.376484 6.278634 3.953156 47 H 5.430816 6.960003 8.834562 7.472866 5.096779 48 H 6.718924 8.081144 9.867299 7.989615 5.618367 41 42 43 44 45 41 H 0.000000 42 H 4.275929 0.000000 43 H 4.940800 2.519933 0.000000 44 H 4.640669 6.229935 4.702390 0.000000 45 H 4.474393 7.182396 6.118840 1.768791 0.000000 46 H 3.382033 6.440502 6.187219 4.648653 4.319713 47 H 4.731609 6.820511 6.074856 4.775410 4.899777 48 H 3.324445 5.108104 4.707141 4.427837 4.770882 46 47 48 46 H 0.000000 47 H 1.770494 0.000000 48 H 1.767593 1.767883 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393424 0.0703519 0.0656439 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.7056158540 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.6657933035 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65150.chk" B after Tr= -0.000014 -0.000007 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2775 1538. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2729 376. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54787844 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 -0.000000280 0.000000528 -0.000000599 2 9 0.000000996 0.000001049 0.000000239 3 9 0.000001025 0.000000758 0.000000443 4 8 0.000000108 0.000000020 0.000000080 5 7 0.000000706 -0.000000010 0.000000680 6 7 0.000000675 -0.000000513 0.000000903 7 7 0.000001214 -0.000000201 0.000001284 8 7 -0.000000444 -0.000000067 -0.000000344 9 7 -0.000002072 -0.000002308 -0.000000495 10 6 0.000001003 -0.000000515 0.000001212 11 6 0.000001173 0.000000109 0.000000984 12 6 0.000000458 0.000000104 0.000000356 13 6 0.000000336 0.000000341 0.000000075 14 6 0.000000102 0.000000638 -0.000000286 15 6 -0.000000064 0.000000838 -0.000000568 16 6 -0.000000268 0.000000390 -0.000000481 17 6 -0.000000633 0.000000014 -0.000000635 18 6 -0.000000703 -0.000000254 -0.000000435 19 6 -0.000001895 -0.000001918 -0.000000541 20 6 -0.000001014 -0.000000664 -0.000000555 21 6 -0.000001251 -0.000000886 -0.000000667 22 6 -0.000001551 -0.000001310 -0.000000547 23 6 -0.000001557 -0.000001520 -0.000000545 24 6 -0.000001370 -0.000001262 -0.000000518 25 6 -0.000001145 -0.000000830 -0.000000419 26 6 0.000000665 0.000000658 0.000000206 27 6 0.000000675 0.000000572 0.000000302 28 6 0.000000998 0.000000833 0.000000417 29 6 0.000001296 0.000001190 0.000000461 30 6 0.000001281 0.000001251 0.000000439 31 6 0.000000992 0.000000972 0.000000303 32 1 0.000000987 -0.000000823 0.000001404 33 1 0.000001327 0.000000399 0.000000942 34 1 -0.000000135 -0.000000146 -0.000000033 35 1 0.000000317 0.000000894 -0.000000262 36 1 -0.000000852 -0.000000027 -0.000000767 37 1 -0.000001182 -0.000000777 -0.000000597 38 1 -0.000001687 -0.000001509 -0.000000596 39 1 -0.000001407 -0.000001418 -0.000000420 40 1 -0.000000905 -0.000000676 -0.000000419 41 1 0.000000466 0.000000298 0.000000237 42 1 0.000001542 0.000001387 0.000000553 43 1 0.000001523 0.000001514 0.000000458 44 1 0.000000614 0.000000366 0.000000331 45 1 0.000000230 -0.000000145 0.000000307 46 1 -0.000000244 0.000000569 -0.000000574 47 1 -0.000000220 0.000001031 -0.000000832 48 1 0.000000172 0.000001056 -0.000000480 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002308 RMS 0.000000859 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 0.000000020 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 18 104 DE= -2.73D-12 DEPred=-3.21D-11 R= 8.49D-02 Trust test= 8.49D-02 RLast= 6.15D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 Eigenvalues --- 0.00161 0.00217 0.00292 0.00354 0.00690 Eigenvalues --- 0.00860 0.01138 0.01374 0.01699 0.01769 Eigenvalues --- 0.01837 0.01874 0.01942 0.02113 0.02126 Eigenvalues --- 0.02183 0.02193 0.02221 0.02230 0.02237 Eigenvalues --- 0.02247 0.02257 0.02267 0.02281 0.02293 Eigenvalues --- 0.02309 0.02318 0.02321 0.02334 0.02397 Eigenvalues --- 0.02503 0.02589 0.02657 0.03771 0.04563 Eigenvalues --- 0.04853 0.05008 0.05391 0.05451 0.05591 Eigenvalues --- 0.05707 0.06010 0.06418 0.06739 0.07177 Eigenvalues --- 0.07586 0.08150 0.08292 0.09525 0.12796 Eigenvalues --- 0.15275 0.15515 0.15890 0.15920 0.15997 Eigenvalues --- 0.16001 0.16001 0.16003 0.16006 0.16018 Eigenvalues --- 0.16032 0.16142 0.16220 0.16696 0.17161 Eigenvalues --- 0.19023 0.19611 0.21011 0.22062 0.22183 Eigenvalues --- 0.22718 0.23003 0.23065 0.23784 0.24084 Eigenvalues --- 0.24485 0.24643 0.24889 0.25001 0.25007 Eigenvalues --- 0.25616 0.25737 0.25983 0.26392 0.27417 Eigenvalues --- 0.29688 0.29796 0.30670 0.30954 0.32525 Eigenvalues --- 0.33762 0.34355 0.34787 0.34986 0.35048 Eigenvalues --- 0.35137 0.35305 0.35520 0.35886 0.35954 Eigenvalues --- 0.35991 0.36019 0.36034 0.36073 0.36178 Eigenvalues --- 0.36501 0.36567 0.36642 0.37328 0.38290 Eigenvalues --- 0.39184 0.41335 0.41649 0.42923 0.43124 Eigenvalues --- 0.43432 0.44234 0.46138 0.46463 0.47179 Eigenvalues --- 0.47262 0.47528 0.47979 0.48325 0.48540 Eigenvalues --- 0.48838 0.49962 0.51018 0.52299 0.52805 Eigenvalues --- 0.53054 0.53715 0.54883 0.56136 0.60861 Eigenvalues --- 0.64576 0.68318 1.29274 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 104 103 102 101 100 99 98 97 96 95 RFO step: Lambda=-7.67884521D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.79191 0.20809 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000477 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27545 -0.00000 -0.00000 -0.00000 -0.00000 3.27545 R2 3.23734 0.00000 0.00000 0.00000 0.00000 3.23734 R3 2.56532 -0.00000 0.00000 -0.00000 -0.00000 2.56532 R4 2.53478 0.00000 -0.00000 0.00000 0.00000 2.53478 R5 2.65006 0.00000 -0.00000 0.00000 -0.00000 2.65006 R6 1.83392 0.00000 0.00000 0.00000 0.00000 1.83392 R7 2.54775 0.00000 0.00000 0.00000 0.00000 2.54775 R8 2.54093 -0.00000 0.00000 -0.00000 -0.00000 2.54093 R9 2.72097 0.00000 -0.00000 0.00000 0.00000 2.72097 R10 2.49165 0.00000 0.00000 0.00000 0.00000 2.49165 R11 2.56303 0.00000 0.00000 -0.00000 -0.00000 2.56303 R12 2.48691 -0.00000 -0.00000 -0.00000 -0.00000 2.48691 R13 2.45779 0.00000 0.00000 0.00000 0.00000 2.45779 R14 2.60049 0.00000 -0.00000 0.00000 0.00000 2.60049 R15 2.18994 0.00000 0.00000 0.00000 0.00000 2.18994 R16 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R17 2.03596 -0.00000 -0.00000 -0.00000 -0.00000 2.03596 R18 2.92436 0.00000 0.00000 0.00000 0.00000 2.92436 R19 2.05397 -0.00000 -0.00000 0.00000 0.00000 2.05397 R20 2.05527 0.00000 0.00000 0.00000 0.00000 2.05527 R21 2.95011 0.00000 0.00000 0.00000 0.00000 2.95011 R22 2.86655 -0.00000 -0.00000 -0.00000 -0.00000 2.86655 R23 2.88940 -0.00000 -0.00000 -0.00000 -0.00000 2.88940 R24 2.83308 -0.00000 -0.00000 -0.00000 -0.00000 2.83308 R25 2.06002 -0.00000 -0.00000 -0.00000 -0.00000 2.06002 R26 2.05621 0.00000 -0.00000 0.00000 0.00000 2.05621 R27 2.05719 -0.00000 -0.00000 -0.00000 -0.00000 2.05719 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58350 -0.00000 -0.00000 -0.00000 -0.00000 2.58350 R30 2.03345 -0.00000 0.00000 -0.00000 -0.00000 2.03345 R31 2.77062 -0.00000 -0.00000 -0.00000 -0.00000 2.77062 R32 2.69818 0.00000 -0.00000 0.00000 0.00000 2.69818 R33 2.64210 -0.00000 -0.00000 -0.00000 -0.00000 2.64210 R34 2.64100 -0.00000 -0.00000 -0.00000 -0.00000 2.64100 R35 2.61008 0.00000 0.00000 0.00000 0.00000 2.61008 R36 2.04280 -0.00000 0.00000 -0.00000 0.00000 2.04280 R37 2.64216 0.00000 -0.00000 0.00000 0.00000 2.64216 R38 2.04139 0.00000 -0.00000 0.00000 0.00000 2.04139 R39 2.63992 0.00000 0.00000 0.00000 0.00000 2.63992 R40 2.61246 -0.00000 -0.00000 0.00000 0.00000 2.61246 R41 2.04150 0.00000 -0.00000 0.00000 0.00000 2.04150 R42 2.04052 -0.00000 0.00000 -0.00000 0.00000 2.04052 R43 2.62831 -0.00000 -0.00000 -0.00000 -0.00000 2.62831 R44 2.62607 -0.00000 0.00000 -0.00000 -0.00000 2.62607 R45 2.61276 0.00000 0.00000 -0.00000 0.00000 2.61276 R46 2.03734 0.00000 0.00000 0.00000 0.00000 2.03734 R47 2.61238 0.00000 -0.00000 0.00000 0.00000 2.61238 R48 2.62243 0.00000 0.00000 0.00000 0.00000 2.62243 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60803 -0.00000 -0.00000 -0.00000 -0.00000 2.60803 R51 2.04075 -0.00000 0.00000 -0.00000 -0.00000 2.04075 A1 1.56128 0.00000 0.00000 0.00000 0.00000 1.56128 A2 1.86094 0.00000 0.00000 0.00000 0.00000 1.86094 A3 1.91584 0.00000 0.00000 -0.00000 -0.00000 1.91584 A4 2.12337 0.00000 0.00000 -0.00000 0.00000 2.12337 A5 2.24138 -0.00000 -0.00000 0.00000 0.00000 2.24138 A6 1.78269 -0.00000 -0.00000 0.00000 -0.00000 1.78269 A7 1.78443 0.00000 -0.00000 0.00000 0.00000 1.78443 A8 1.95915 0.00000 -0.00000 0.00000 -0.00000 1.95915 A9 2.01394 -0.00000 0.00000 -0.00000 -0.00000 2.01394 A10 2.12032 0.00000 -0.00000 0.00000 -0.00000 2.12032 A11 2.14890 0.00000 0.00000 -0.00000 0.00000 2.14890 A12 1.92785 0.00000 0.00000 0.00000 0.00000 1.92785 A13 2.13772 -0.00000 0.00000 -0.00000 -0.00000 2.13772 A14 2.21756 -0.00000 -0.00000 -0.00000 -0.00000 2.21756 A15 1.97336 0.00000 0.00000 0.00000 0.00000 1.97336 A16 1.88252 -0.00000 -0.00000 -0.00000 -0.00000 1.88252 A17 1.88178 -0.00000 0.00000 -0.00000 0.00000 1.88178 A18 1.92858 -0.00000 -0.00000 0.00000 -0.00000 1.92858 A19 1.89594 -0.00000 -0.00000 -0.00000 -0.00000 1.89594 A20 1.90001 0.00000 -0.00000 0.00000 -0.00000 1.90001 A21 1.91750 0.00000 0.00000 -0.00000 -0.00000 1.91750 A22 1.92777 0.00000 -0.00000 0.00000 0.00000 1.92777 A23 1.86460 -0.00000 0.00000 0.00000 0.00000 1.86460 A24 1.90196 -0.00000 -0.00000 -0.00000 -0.00000 1.90196 A25 1.93874 0.00000 -0.00000 -0.00000 -0.00000 1.93874 A26 1.91326 0.00000 0.00000 0.00000 0.00000 1.91326 A27 1.93988 0.00000 -0.00000 0.00000 -0.00000 1.93988 A28 1.91813 -0.00000 -0.00000 -0.00000 -0.00000 1.91813 A29 1.87935 -0.00000 0.00000 -0.00000 0.00000 1.87935 A30 1.91655 0.00000 0.00000 0.00000 0.00000 1.91655 A31 1.91307 -0.00000 0.00000 0.00000 0.00000 1.91307 A32 1.89601 -0.00000 0.00000 -0.00000 0.00000 1.89601 A33 1.91589 -0.00000 0.00000 0.00000 0.00000 1.91589 A34 1.92905 0.00000 -0.00000 -0.00000 -0.00000 1.92905 A35 1.92775 -0.00000 0.00000 -0.00000 -0.00000 1.92775 A36 1.89987 -0.00000 0.00000 -0.00000 -0.00000 1.89987 A37 1.89542 0.00000 -0.00000 0.00000 -0.00000 1.89542 A38 1.89522 0.00000 0.00000 0.00000 0.00000 1.89522 A39 1.98525 -0.00000 0.00000 -0.00000 -0.00000 1.98525 A40 2.14614 -0.00000 0.00000 0.00000 0.00000 2.14614 A41 2.15178 0.00000 -0.00000 0.00000 -0.00000 2.15178 A42 1.92914 0.00000 -0.00000 0.00000 -0.00000 1.92914 A43 2.10859 -0.00000 0.00000 -0.00000 0.00000 2.10859 A44 2.24521 -0.00000 -0.00000 0.00000 -0.00000 2.24521 A45 1.98991 -0.00000 0.00000 -0.00000 0.00000 1.98991 A46 2.08527 0.00000 0.00000 -0.00000 0.00000 2.08527 A47 2.20796 0.00000 -0.00000 0.00000 -0.00000 2.20796 A48 2.11620 -0.00000 -0.00000 0.00000 -0.00000 2.11620 A49 2.09149 0.00000 -0.00000 0.00000 -0.00000 2.09149 A50 2.07549 0.00000 0.00000 -0.00000 0.00000 2.07549 A51 2.10841 0.00000 -0.00000 0.00000 -0.00000 2.10841 A52 2.09659 0.00000 -0.00000 0.00000 -0.00000 2.09659 A53 2.07806 -0.00000 0.00000 -0.00000 0.00000 2.07806 A54 2.09106 -0.00000 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000030 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-1.883619D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901148 8.086286 6.690734 2 9 0 -1.728370 11.014380 3.034128 3 9 0 2.309236 9.219947 -0.088455 4 8 0 1.183026 8.321560 4.465791 5 7 0 1.082101 11.276535 4.991512 6 7 0 2.353299 11.065670 5.388069 7 7 0 2.189106 12.999842 4.228909 8 7 0 -0.473190 7.322536 6.508628 9 7 0 3.562755 4.012990 12.045126 10 6 0 2.973043 12.125793 4.907897 11 6 0 1.006461 12.426898 4.299482 12 6 0 0.044187 10.308588 5.234527 13 6 0 0.064050 9.132851 4.228537 14 6 0 -1.251566 8.307416 4.386443 15 6 0 -1.243532 7.077578 3.477986 16 6 0 -1.419507 7.883121 5.814509 17 6 0 -2.169787 7.365900 8.062214 18 6 0 -0.873568 7.026030 7.791394 19 6 0 2.812859 4.525970 11.325766 20 6 0 0.072006 6.389152 8.713280 21 6 0 -0.186725 6.321760 10.085615 22 6 0 0.705727 5.710493 10.944439 23 6 0 1.886738 5.156822 10.440907 24 6 0 2.159054 5.224999 9.072415 25 6 0 1.257275 5.835925 8.221094 26 6 0 0.181201 9.636756 2.802573 27 6 0 1.215631 9.197574 1.983111 28 6 0 1.303584 9.659261 0.682833 29 6 0 0.394441 10.553038 0.148338 30 6 0 -0.638784 11.002663 0.958325 31 6 0 -0.723226 10.538855 2.255420 32 1 0 4.028617 12.277123 5.059658 33 1 0 0.081375 12.794392 3.887268 34 1 0 1.035050 7.887699 5.321171 35 1 0 -2.084294 8.956771 4.115792 36 1 0 -2.728244 7.215779 8.969675 37 1 0 -1.085713 6.764862 10.490642 38 1 0 0.501056 5.664436 12.004129 39 1 0 3.072593 4.797656 8.685241 40 1 0 1.460717 5.884177 7.161732 41 1 0 1.945490 8.504569 2.369602 42 1 0 0.500682 10.889588 -0.871968 43 1 0 -1.373829 11.707988 0.599934 44 1 0 -0.910521 10.826671 5.195704 45 1 0 0.187956 9.910933 6.236566 46 1 0 -0.383978 6.452759 3.711919 47 1 0 -2.151512 6.493593 3.618075 48 1 0 -1.181182 7.376826 2.433268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829069 0.000000 3 F 8.625004 5.410432 0.000000 4 O 4.656845 4.216297 4.776673 0.000000 5 N 5.378784 3.434941 5.616181 3.003073 0.000000 6 N 6.179229 4.712079 5.779356 3.122542 1.348209 7 N 7.490947 4.551503 5.739484 4.791099 2.185591 8 N 2.551755 5.222771 7.406995 2.813234 4.511616 9 N 9.329700 12.578296 13.263012 9.037323 10.424308 10 C 7.348622 5.181653 5.817913 4.227506 2.074583 11 C 6.310975 3.328007 5.588896 4.112497 1.344604 12 C 3.966631 2.912362 5.886402 2.415820 1.439876 13 C 3.993759 2.859988 4.866710 1.402351 2.492778 14 C 2.842495 3.063290 5.791091 2.435926 3.824628 15 C 3.753256 3.991301 5.470960 2.900247 5.032948 16 C 1.733293 4.198892 7.108841 2.963857 4.295420 17 C 1.713126 6.227993 9.483277 5.008882 5.941132 18 C 2.539030 6.266514 8.776989 4.119177 5.452593 19 C 8.173692 11.466188 12.351983 8.007629 9.417453 20 C 3.976255 7.542337 9.512578 4.796847 6.225622 21 C 4.691147 8.609345 10.869269 6.120282 7.218699 22 C 6.062008 9.830008 11.688125 7.001312 8.158420 23 C 6.750512 10.111397 11.294022 6.797999 8.233725 24 C 6.282119 9.224419 9.995184 5.635807 7.377987 25 C 4.969769 7.914232 9.033649 4.504020 6.329385 26 C 5.198330 2.365994 3.613904 2.345141 2.879575 27 C 6.351735 3.615600 2.342618 2.632899 3.659288 28 C 7.499927 4.069113 1.341349 4.014318 4.607532 29 C 7.729730 3.612056 2.345132 4.923592 4.944964 30 C 6.817922 2.344418 3.600646 4.775942 4.393524 31 C 5.516380 1.357507 4.053282 3.665506 3.359997 32 H 8.261063 6.232190 6.229419 4.908823 3.112520 33 H 6.238680 2.677960 5.791925 4.642687 2.127133 34 H 4.172385 4.758486 5.715111 0.970468 3.405158 35 H 2.838189 2.351687 6.086712 3.346844 4.021722 36 H 2.445660 7.117572 10.556639 6.066775 6.843555 37 H 4.413759 8.606451 11.378507 6.623392 7.436064 38 H 6.758144 10.679567 12.733489 8.021966 9.000559 39 H 7.104838 9.676362 9.854801 5.813100 7.718910 40 H 4.908869 7.316172 8.025744 3.645004 5.825010 41 H 6.506692 4.498666 2.585754 2.238046 3.911988 42 H 8.753594 4.499093 2.583111 5.962552 5.904928 43 H 7.248950 2.555797 4.497688 5.740231 5.050119 44 H 3.702353 2.318732 6.393023 3.345339 2.052953 45 H 3.616375 3.891723 6.706950 2.579130 2.052930 46 H 4.228226 4.803662 5.417894 2.552693 5.201496 47 H 3.541166 4.577942 6.408559 3.896053 5.934569 48 H 4.646250 3.727230 4.683929 3.257783 5.184090 6 7 8 9 10 6 N 0.000000 7 N 2.260892 0.000000 8 N 4.822421 6.672086 0.000000 9 N 9.773407 11.989314 7.608861 0.000000 10 C 1.318526 1.356297 6.124553 10.821524 0.000000 11 C 2.202711 1.316014 5.755363 11.718510 2.080451 12 C 2.434902 3.585358 3.287479 9.919634 3.462243 13 C 3.212625 4.412423 2.960520 9.977623 4.228649 14 C 4.648255 5.820816 2.465670 10.013752 5.718325 15 C 5.700042 6.886225 3.136594 10.290189 6.731168 16 C 4.954244 6.458874 1.300605 8.866873 6.173874 17 C 6.426325 8.089219 2.300858 7.743878 7.684725 18 C 5.701520 7.599848 1.376120 6.844970 7.008463 19 C 8.845061 11.070724 6.467126 1.158867 9.948468 20 C 6.175042 8.263953 2.455389 5.378910 7.470343 21 C 7.143063 9.194692 3.725379 4.819617 8.395220 22 C 7.890859 10.021644 4.864663 3.500806 9.095969 23 C 7.788666 10.009660 5.071725 2.586678 8.964420 24 C 6.908370 9.160166 4.231002 3.503762 8.101035 25 C 6.047935 8.253941 2.852553 4.823023 7.313246 26 C 3.666687 4.168509 4.417996 11.335186 4.292095 27 C 4.046950 4.522002 5.181524 11.559976 4.496369 28 C 5.021866 4.951595 6.523581 12.887433 5.169337 29 C 5.617357 5.085149 7.186252 13.940732 5.637034 30 C 5.345949 4.762605 6.661579 13.763199 5.468623 31 C 4.422220 4.293343 5.338259 12.521777 4.818341 32 H 2.093362 2.143891 6.849359 10.830959 1.077111 33 H 3.225294 2.145101 6.092642 12.481333 3.138543 34 H 3.441185 5.353399 2.001063 8.161754 4.678467 35 H 5.075270 5.883975 3.315425 10.918080 6.020530 36 H 7.312430 8.950451 3.339673 7.700191 8.550495 37 H 7.507330 9.423837 4.067262 5.621164 8.739573 38 H 8.739358 10.821817 5.822283 3.478930 9.910417 39 H 7.118758 9.376315 4.866749 3.484937 8.244989 40 H 5.548914 7.730762 2.497082 5.636261 6.806224 41 H 3.979533 4.870713 4.937484 10.789142 4.540051 42 H 6.530793 5.772599 8.255028 14.950425 6.406841 43 H 6.101663 5.247176 7.413232 14.648389 6.134199 44 H 3.278208 3.907051 3.767492 10.646645 4.105195 45 H 2.596550 4.192450 2.685318 8.939484 3.798378 46 H 5.619707 7.053533 2.930197 9.537899 6.699498 47 H 6.658084 7.845084 3.443720 10.479572 7.723107 48 H 5.901777 6.797166 4.136758 11.234240 6.777467 11 12 13 14 15 11 C 0.000000 12 C 2.507492 0.000000 13 C 3.426940 1.547503 0.000000 14 C 4.698551 2.530397 1.561129 0.000000 15 C 5.861104 3.896547 2.548969 1.529006 0.000000 16 C 5.369036 2.891655 2.505609 1.499202 2.477742 17 C 7.061190 4.642941 4.775900 3.903956 4.685747 18 C 6.700547 4.260872 4.244028 3.657667 4.329552 19 C 10.726434 8.843495 8.896626 8.886681 9.195252 20 C 7.537188 5.240656 5.257458 4.914581 5.441771 21 C 8.495631 6.283405 6.501575 6.128400 6.734157 22 C 9.452830 7.360925 7.564894 7.319995 7.836865 23 C 9.557509 7.552621 7.597666 7.512106 7.872113 24 C 8.716462 6.711552 6.566849 6.564448 6.804945 25 C 7.673517 5.513245 5.313568 5.206448 5.503890 26 C 3.272107 2.526763 1.516911 2.515673 3.005900 27 C 3.979681 3.630198 2.524335 3.557449 3.574425 28 C 4.563798 4.767140 3.792832 4.698192 4.578839 29 C 4.595424 5.104092 4.332911 5.070867 5.084125 30 C 3.987306 4.385669 3.832032 4.403618 4.703265 31 C 3.276387 3.084967 2.547517 3.130451 3.707536 32 H 3.119893 4.447628 5.127865 6.640190 7.571823 33 H 1.077384 2.827669 3.677451 4.707320 5.882589 34 H 4.652848 2.617254 1.920180 2.505693 3.040652 35 H 4.650622 2.758515 2.158494 1.090113 2.155236 36 H 7.931865 5.585980 5.826702 4.937436 5.690529 37 H 8.646751 6.439054 6.792885 6.298272 7.021399 38 H 10.263913 8.222189 8.525297 8.251435 8.816783 39 H 9.039310 7.172799 6.907058 7.035371 7.137400 40 H 7.155838 5.029522 4.594365 4.575020 4.723045 41 H 4.471116 3.882941 2.718491 3.785193 3.665335 42 H 5.418767 6.151035 5.412202 6.114644 6.041175 43 H 4.457496 5.044655 4.676066 5.090824 5.453518 44 H 2.653066 1.086915 2.180419 2.667932 4.137288 45 H 3.279073 1.087603 2.157068 2.840149 4.205570 46 H 6.161890 4.167622 2.765956 2.155793 1.088097 47 H 6.755828 4.689157 3.499580 2.165697 1.088619 48 H 5.811347 4.236013 2.803073 2.164681 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.425409 0.000000 18 C 2.222775 1.367128 0.000000 19 C 7.717340 6.598693 5.686109 0.000000 20 C 3.586004 2.530526 1.466151 4.220048 0.000000 21 C 4.711682 3.019424 2.496237 3.709493 1.398137 22 C 5.962643 4.395018 3.763842 2.447144 2.416661 23 C 6.306149 5.195537 4.258303 1.427813 2.792236 24 C 5.521383 4.933846 3.752536 2.448201 2.416609 25 C 4.140993 3.756438 2.478202 3.711444 1.397559 26 C 3.835266 6.192556 5.728592 10.280592 6.745022 27 C 4.832324 7.195247 6.543432 10.566940 7.381754 28 C 6.074867 8.472253 7.887049 11.912204 8.757767 29 C 6.521071 8.908566 8.512576 12.927072 9.528911 30 C 5.824398 8.126208 7.909461 12.702174 9.051467 31 C 4.494981 6.773407 6.558167 11.442459 7.717279 32 H 7.039824 8.459058 7.685556 10.041043 7.979470 33 H 5.485207 7.208774 7.030513 11.452470 8.019825 34 H 2.503649 4.249302 3.238410 7.107530 3.831384 35 H 2.116673 4.255869 4.324773 9.777414 5.690271 36 H 3.480403 1.076056 2.205487 6.594700 2.930947 37 H 4.819558 2.726487 2.720139 4.572629 2.154179 38 H 6.850001 5.056390 4.635802 2.664717 3.396908 39 H 6.159558 5.870826 4.619178 2.667142 3.396641 40 H 3.755859 4.023299 2.673797 4.583905 2.142620 41 H 4.855594 7.116031 6.287209 9.838416 6.944579 42 H 7.578585 9.968319 9.584857 13.950860 10.597862 43 H 6.467109 8.670231 8.595819 13.570306 9.808509 44 H 3.050652 4.666858 4.602591 9.546730 5.747198 45 H 2.621850 3.920349 3.444850 7.860528 4.307030 46 H 2.745750 4.790407 4.148549 8.479561 5.022507 47 H 2.700174 4.528976 4.396956 9.376834 5.560221 48 H 3.427233 5.715111 5.378402 10.156587 6.479548 21 22 23 24 25 21 C 0.000000 22 C 1.381194 0.000000 23 C 2.404696 1.398172 0.000000 24 C 2.780672 2.419161 1.396987 0.000000 25 C 2.407824 2.781466 2.405197 1.382456 0.000000 26 C 8.010448 9.054317 9.017916 7.917476 6.705566 27 C 8.711342 9.629389 9.397466 8.181053 7.086243 28 C 10.088224 11.011393 10.762529 9.527833 8.452539 29 C 10.816236 11.836509 11.716786 10.542344 9.389623 30 C 10.267553 11.381444 11.422412 10.346390 9.112521 31 C 8.909753 10.042611 10.138066 9.111314 7.850427 32 H 8.859781 9.422997 9.178462 8.326460 7.691816 33 H 8.965844 10.018738 10.224578 9.407349 8.281609 34 H 5.161863 6.039025 5.864704 4.735524 3.559313 35 H 6.795795 8.059339 8.379485 7.516664 6.144856 36 H 2.916147 4.237657 5.263259 5.278205 4.283543 37 H 1.081002 2.127647 3.379902 3.861484 3.391662 38 H 2.141451 1.080256 2.149756 3.396617 3.861688 39 H 3.860971 3.396955 2.148863 1.080315 2.142152 40 H 3.384470 3.861224 3.385782 2.138434 1.079798 41 H 8.297461 9.103389 8.738238 7.465179 6.468017 42 H 11.891435 12.903199 12.758013 11.564105 10.430518 43 H 10.972640 12.136857 12.263516 11.238032 9.974262 44 H 6.688000 7.863555 8.214865 7.471942 6.225743 45 H 5.276148 6.330549 6.569925 5.821104 4.656982 46 H 6.378093 7.351718 7.219063 6.058822 4.838063 47 H 6.761582 7.902700 8.040239 7.066834 5.765426 48 H 7.788487 8.875648 8.857925 7.737301 6.466790 26 27 28 29 30 26 C 0.000000 27 C 1.390842 0.000000 28 C 2.398655 1.382612 0.000000 29 C 2.816027 2.424465 1.382412 0.000000 30 C 2.437074 2.783414 2.377692 1.387731 0.000000 31 C 1.389658 2.373258 2.711950 2.385199 1.380110 32 H 5.183491 5.182822 5.782353 6.348289 6.342698 33 H 3.340239 4.224861 4.646638 4.370501 3.508223 34 H 3.183017 3.590407 4.972397 5.854282 5.615973 35 H 2.705438 3.936473 4.874056 4.942964 4.030481 36 H 7.235962 8.264003 9.534044 9.935011 9.104289 37 H 8.304171 9.142886 10.501401 11.113253 10.441446 38 H 10.027475 10.649623 12.032224 12.824569 12.320945 39 H 8.147565 8.229589 9.529068 10.638404 10.582139 40 H 5.892477 6.152787 7.500139 8.492521 8.311984 41 H 2.140567 1.078112 2.142557 3.396468 3.861432 42 H 3.895370 3.394929 2.139103 1.079619 2.158967 43 H 3.399962 3.862728 3.372343 2.159775 1.079916 44 H 2.887011 4.182731 5.160535 5.220508 4.249729 45 H 3.444928 4.433607 5.670266 6.125476 5.453000 46 H 3.359192 3.616840 4.722805 5.487926 5.324363 47 H 3.998257 4.617604 5.529447 5.916083 5.449250 48 H 2.664536 3.043431 3.800999 4.218034 3.951752 31 32 33 34 35 31 C 0.000000 32 H 5.784923 0.000000 33 H 2.897888 4.150035 0.000000 34 H 4.418031 5.319481 5.200117 0.000000 35 H 2.795797 7.020206 4.412446 3.510863 0.000000 36 H 7.755267 9.303795 8.052686 5.284453 5.196720 37 H 9.066053 9.275613 9.017865 5.699283 6.814715 38 H 10.967960 10.217484 10.811838 7.063283 8.930249 39 H 9.418716 8.366675 9.793657 5.001691 8.048079 40 H 7.106866 7.202957 7.770185 2.753717 5.593361 41 H 3.357589 5.080155 4.917399 3.149792 4.415068 42 H 3.376613 7.039586 5.143386 6.903033 5.941013 43 H 2.128565 7.028476 3.755590 6.533559 4.520533 44 H 2.960268 5.149506 2.562770 3.526833 2.457738 45 H 4.132077 4.662043 3.720873 2.376761 3.251342 46 H 4.351168 7.430384 6.361101 2.581160 3.053565 47 H 4.501219 8.586115 6.690165 3.872757 2.513858 48 H 3.199966 7.619241 5.749625 3.675957 2.478452 36 37 38 39 40 36 H 0.000000 37 H 2.283544 0.000000 38 H 4.694993 2.453450 0.000000 39 H 6.291100 4.941749 4.287088 0.000000 40 H 4.752812 4.282704 4.941461 2.469767 0.000000 41 H 8.189367 8.841157 10.147751 7.409376 5.483244 42 H 10.990031 12.191756 13.895901 11.621816 9.513997 43 H 9.595153 11.060905 13.042062 11.528033 9.220013 44 H 5.530417 6.675729 8.660016 8.024406 5.823770 45 H 4.820577 5.442166 7.169069 6.361033 4.323265 46 H 5.807046 6.822091 8.376484 6.278629 3.953150 47 H 5.430819 6.960007 8.834564 7.472861 5.096773 48 H 6.718926 8.081145 9.867299 7.989611 5.618364 41 42 43 44 45 41 H 0.000000 42 H 4.275929 0.000000 43 H 4.940800 2.519933 0.000000 44 H 4.640669 6.229935 4.702391 0.000000 45 H 4.474393 7.182396 6.118840 1.768791 0.000000 46 H 3.382035 6.440504 6.187220 4.648653 4.319712 47 H 4.731610 6.820512 6.074856 4.775409 4.899777 48 H 3.324445 5.108105 4.707142 4.427837 4.770882 46 47 48 46 H 0.000000 47 H 1.770494 0.000000 48 H 1.767592 1.767883 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393425 0.0703518 0.0656439 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.7056389230 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.6658163715 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65150.chk" B after Tr= 0.000002 0.000002 -0.000002 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 3.32D-15 for 3019 2808. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2194 1119. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54787844 A.U. after 2 cycles NFock= 2 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 -0.000000281 0.000000521 -0.000000633 2 9 0.000001032 0.000001041 0.000000220 3 9 0.000001047 0.000000743 0.000000419 4 8 0.000000109 0.000000009 0.000000062 5 7 0.000000581 0.000000149 0.000000566 6 7 0.000000789 -0.000000600 0.000000988 7 7 0.000001038 -0.000000275 0.000001280 8 7 -0.000000398 -0.000000097 -0.000000195 9 7 -0.000001989 -0.000002354 -0.000000421 10 6 0.000001054 -0.000000480 0.000001198 11 6 0.000001225 0.000000163 0.000000966 12 6 0.000000407 0.000000062 0.000000373 13 6 0.000000346 0.000000366 0.000000051 14 6 0.000000119 0.000000642 -0.000000280 15 6 -0.000000065 0.000000835 -0.000000582 16 6 -0.000000389 0.000000465 -0.000000555 17 6 -0.000000478 -0.000000034 -0.000000692 18 6 -0.000000688 -0.000000323 -0.000000267 19 6 -0.000001881 -0.000001937 -0.000000511 20 6 -0.000001005 -0.000000649 -0.000000638 21 6 -0.000001278 -0.000000873 -0.000000866 22 6 -0.000001709 -0.000001266 -0.000000487 23 6 -0.000001523 -0.000001526 -0.000000590 24 6 -0.000001368 -0.000001195 -0.000000702 25 6 -0.000001270 -0.000000754 -0.000000328 26 6 0.000000649 0.000000689 0.000000160 27 6 0.000000640 0.000000578 0.000000337 28 6 0.000000989 0.000000830 0.000000446 29 6 0.000001280 0.000001203 0.000000451 30 6 0.000001268 0.000001246 0.000000488 31 6 0.000001009 0.000000949 0.000000322 32 1 0.000001002 -0.000000832 0.000001411 33 1 0.000001399 0.000000360 0.000000980 34 1 -0.000000136 -0.000000148 -0.000000021 35 1 0.000000324 0.000000890 -0.000000255 36 1 -0.000000852 -0.000000028 -0.000000785 37 1 -0.000001182 -0.000000818 -0.000000579 38 1 -0.000001693 -0.000001547 -0.000000553 39 1 -0.000001373 -0.000001403 -0.000000398 40 1 -0.000000875 -0.000000666 -0.000000383 41 1 0.000000467 0.000000295 0.000000230 42 1 0.000001545 0.000001387 0.000000545 43 1 0.000001532 0.000001514 0.000000454 44 1 0.000000640 0.000000362 0.000000334 45 1 0.000000237 -0.000000142 0.000000314 46 1 -0.000000243 0.000000568 -0.000000574 47 1 -0.000000222 0.000001028 -0.000000830 48 1 0.000000171 0.000001054 -0.000000471 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002354 RMS 0.000000863 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 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 18 105 DE= -7.28D-12 DEPred=-1.88D-12 R= 3.86D+00 Trust test= 3.86D+00 RLast= 1.31D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 Eigenvalues --- 0.00141 0.00177 0.00298 0.00365 0.00701 Eigenvalues --- 0.00857 0.01135 0.01369 0.01699 0.01778 Eigenvalues --- 0.01838 0.01872 0.01942 0.02113 0.02126 Eigenvalues --- 0.02183 0.02193 0.02221 0.02230 0.02237 Eigenvalues --- 0.02247 0.02257 0.02267 0.02281 0.02295 Eigenvalues --- 0.02310 0.02314 0.02319 0.02335 0.02398 Eigenvalues --- 0.02504 0.02589 0.02658 0.03773 0.04567 Eigenvalues --- 0.04935 0.05014 0.05398 0.05464 0.05593 Eigenvalues --- 0.05706 0.06006 0.06459 0.06751 0.07340 Eigenvalues --- 0.07670 0.08156 0.08376 0.09532 0.12794 Eigenvalues --- 0.15332 0.15579 0.15882 0.15924 0.15997 Eigenvalues --- 0.16001 0.16001 0.16004 0.16007 0.16018 Eigenvalues --- 0.16032 0.16139 0.16231 0.16700 0.17184 Eigenvalues --- 0.19031 0.19596 0.20993 0.22059 0.22251 Eigenvalues --- 0.22666 0.23013 0.23151 0.23778 0.24114 Eigenvalues --- 0.24491 0.24646 0.24899 0.25003 0.25007 Eigenvalues --- 0.25616 0.25809 0.26064 0.26410 0.27419 Eigenvalues --- 0.29709 0.29846 0.30703 0.30981 0.32522 Eigenvalues --- 0.33762 0.34389 0.34792 0.34982 0.35048 Eigenvalues --- 0.35138 0.35304 0.35525 0.35886 0.35955 Eigenvalues --- 0.35991 0.36022 0.36034 0.36067 0.36178 Eigenvalues --- 0.36502 0.36572 0.36663 0.37345 0.38270 Eigenvalues --- 0.39178 0.41374 0.41814 0.42917 0.43178 Eigenvalues --- 0.43516 0.44226 0.46142 0.46512 0.47167 Eigenvalues --- 0.47277 0.47529 0.47981 0.48335 0.48608 Eigenvalues --- 0.48863 0.50061 0.51080 0.52461 0.52876 Eigenvalues --- 0.53116 0.53715 0.54905 0.56224 0.60934 Eigenvalues --- 0.64535 0.68211 1.29209 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 105 104 103 102 101 100 99 98 97 96 RFO step: Lambda=-3.90404531D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.33469 0.66531 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000327 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27545 -0.00000 0.00000 -0.00000 -0.00000 3.27545 R2 3.23734 0.00000 -0.00000 0.00000 0.00000 3.23734 R3 2.56532 -0.00000 0.00000 -0.00000 -0.00000 2.56532 R4 2.53478 0.00000 -0.00000 0.00000 0.00000 2.53478 R5 2.65006 0.00000 0.00000 0.00000 0.00000 2.65006 R6 1.83392 0.00000 -0.00000 0.00000 -0.00000 1.83392 R7 2.54775 0.00000 -0.00000 0.00000 0.00000 2.54775 R8 2.54093 -0.00000 0.00000 -0.00000 -0.00000 2.54093 R9 2.72097 0.00000 -0.00000 0.00000 0.00000 2.72097 R10 2.49165 0.00000 -0.00000 0.00000 0.00000 2.49165 R11 2.56303 0.00000 0.00000 0.00000 0.00000 2.56303 R12 2.48691 -0.00000 0.00000 -0.00000 -0.00000 2.48691 R13 2.45779 0.00000 -0.00000 0.00000 0.00000 2.45779 R14 2.60049 -0.00000 -0.00000 -0.00000 -0.00000 2.60049 R15 2.18994 0.00000 -0.00000 0.00000 0.00000 2.18994 R16 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R17 2.03596 -0.00000 0.00000 -0.00000 -0.00000 2.03596 R18 2.92436 -0.00000 -0.00000 0.00000 0.00000 2.92436 R19 2.05397 -0.00000 -0.00000 -0.00000 -0.00000 2.05397 R20 2.05527 0.00000 -0.00000 0.00000 0.00000 2.05527 R21 2.95011 0.00000 -0.00000 -0.00000 -0.00000 2.95011 R22 2.86655 -0.00000 0.00000 -0.00000 -0.00000 2.86655 R23 2.88940 -0.00000 0.00000 -0.00000 0.00000 2.88940 R24 2.83308 -0.00000 0.00000 -0.00000 -0.00000 2.83308 R25 2.06002 -0.00000 0.00000 -0.00000 -0.00000 2.06002 R26 2.05621 0.00000 -0.00000 0.00000 0.00000 2.05621 R27 2.05719 0.00000 0.00000 -0.00000 0.00000 2.05719 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58350 -0.00000 0.00000 -0.00000 -0.00000 2.58350 R30 2.03345 -0.00000 0.00000 -0.00000 -0.00000 2.03345 R31 2.77062 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000019 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-3.079049D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901149 8.086283 6.690733 2 9 0 -1.728368 11.014381 3.034130 3 9 0 2.309233 9.219945 -0.088457 4 8 0 1.183026 8.321559 4.465790 5 7 0 1.082103 11.276535 4.991512 6 7 0 2.353301 11.065668 5.388067 7 7 0 2.189107 12.999841 4.228909 8 7 0 -0.473190 7.322537 6.508629 9 7 0 3.562756 4.012993 12.045128 10 6 0 2.973045 12.125792 4.907894 11 6 0 1.006462 12.426898 4.299483 12 6 0 0.044189 10.308587 5.234527 13 6 0 0.064051 9.132851 4.228537 14 6 0 -1.251566 8.307417 4.386443 15 6 0 -1.243533 7.077579 3.477986 16 6 0 -1.419507 7.883121 5.814510 17 6 0 -2.169789 7.365898 8.062213 18 6 0 -0.873569 7.026030 7.791394 19 6 0 2.812859 4.525973 11.325767 20 6 0 0.072005 6.389152 8.713280 21 6 0 -0.186729 6.321755 10.085615 22 6 0 0.705724 5.710490 10.944439 23 6 0 1.886738 5.156824 10.440908 24 6 0 2.159056 5.225005 9.072417 25 6 0 1.257278 5.835931 8.221095 26 6 0 0.181201 9.636755 2.802573 27 6 0 1.215630 9.197573 1.983110 28 6 0 1.303582 9.659260 0.682832 29 6 0 0.394440 10.553038 0.148338 30 6 0 -0.638784 11.002665 0.958326 31 6 0 -0.723225 10.538856 2.255421 32 1 0 4.028620 12.277120 5.059654 33 1 0 0.081376 12.794392 3.887270 34 1 0 1.035051 7.887698 5.321171 35 1 0 -2.084293 8.956772 4.115793 36 1 0 -2.728246 7.215775 8.969674 37 1 0 -1.085719 6.764853 10.490641 38 1 0 0.501051 5.664429 12.004128 39 1 0 3.072598 4.797666 8.685244 40 1 0 1.460722 5.884185 7.161735 41 1 0 1.945489 8.504567 2.369601 42 1 0 0.500680 10.889588 -0.871968 43 1 0 -1.373829 11.707990 0.599935 44 1 0 -0.910519 10.826671 5.195705 45 1 0 0.187959 9.910932 6.236566 46 1 0 -0.383980 6.452760 3.711918 47 1 0 -2.151513 6.493595 3.618075 48 1 0 -1.181184 7.376828 2.433268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829070 0.000000 3 F 8.625004 5.410432 0.000000 4 O 4.656846 4.216297 4.776673 0.000000 5 N 5.378787 3.434940 5.616181 3.003073 0.000000 6 N 6.179233 4.712078 5.779355 3.122543 1.348209 7 N 7.490950 4.551501 5.739485 4.791099 2.185591 8 N 2.551755 5.222770 7.406995 2.813234 4.511616 9 N 9.329700 12.578295 13.263014 9.037324 10.424307 10 C 7.348626 5.181652 5.817913 4.227507 2.074583 11 C 6.310977 3.328005 5.588897 4.112498 1.344604 12 C 3.966634 2.912362 5.886402 2.415820 1.439877 13 C 3.993760 2.859988 4.866710 1.402351 2.492778 14 C 2.842495 3.063290 5.791091 2.435926 3.824628 15 C 3.753254 3.991301 5.470959 2.900247 5.032948 16 C 1.733293 4.198892 7.108841 2.963858 4.295420 17 C 1.713126 6.227993 9.483277 5.008883 5.941135 18 C 2.539030 6.266514 8.776990 4.119178 5.452594 19 C 8.173692 11.466187 12.351985 8.007629 9.417452 20 C 3.976255 7.542337 9.512579 4.796847 6.225622 21 C 4.691147 8.609345 10.869272 6.120284 7.218702 22 C 6.062008 9.830008 11.688127 7.001314 8.158423 23 C 6.750512 10.111396 11.294024 6.797999 8.233724 24 C 6.282119 9.224417 9.995185 5.635805 7.377983 25 C 4.969770 7.914230 9.033649 4.504018 6.329381 26 C 5.198330 2.365994 3.613904 2.345141 2.879575 27 C 6.351736 3.615600 2.342618 2.632900 3.659288 28 C 7.499927 4.069113 1.341349 4.014318 4.607532 29 C 7.729730 3.612056 2.345132 4.923592 4.944963 30 C 6.817922 2.344418 3.600646 4.775942 4.393523 31 C 5.516381 1.357507 4.053282 3.665506 3.359996 32 H 8.261067 6.232188 6.229419 4.908823 3.112520 33 H 6.238682 2.677958 5.791927 4.642688 2.127133 34 H 4.172386 4.758486 5.715111 0.970468 3.405158 35 H 2.838189 2.351687 6.086711 3.346844 4.021721 36 H 2.445659 7.117572 10.556639 6.066776 6.843559 37 H 4.413759 8.606453 11.378510 6.623396 7.436070 38 H 6.758144 10.679567 12.733493 8.021968 9.000563 39 H 7.104839 9.676358 9.854801 5.813097 7.718903 40 H 4.908869 7.316169 8.025743 3.645000 5.825002 41 H 6.506692 4.498666 2.585754 2.238046 3.911989 42 H 8.753594 4.499093 2.583111 5.962552 5.904928 43 H 7.248950 2.555797 4.497688 5.740231 5.050118 44 H 3.702356 2.318732 6.393023 3.345339 2.052952 45 H 3.616379 3.891723 6.706950 2.579130 2.052930 46 H 4.228224 4.803662 5.417893 2.552693 5.201496 47 H 3.541163 4.577942 6.408559 3.896052 5.934569 48 H 4.646248 3.727230 4.683928 3.257783 5.184090 6 7 8 9 10 6 N 0.000000 7 N 2.260892 0.000000 8 N 4.822421 6.672086 0.000000 9 N 9.773406 11.989313 7.608861 0.000000 10 C 1.318526 1.356297 6.124553 10.821523 0.000000 11 C 2.202711 1.316014 5.755362 11.718509 2.080451 12 C 2.434902 3.585358 3.287478 9.919632 3.462243 13 C 3.212625 4.412423 2.960520 9.977623 4.228649 14 C 4.648255 5.820816 2.465671 10.013752 5.718325 15 C 5.700042 6.886225 3.136596 10.290191 6.731168 16 C 4.954245 6.458874 1.300605 8.866873 6.173875 17 C 6.426329 8.089222 2.300858 7.743878 7.684729 18 C 5.701522 7.599849 1.376120 6.844970 7.008465 19 C 8.845061 11.070723 6.467126 1.158867 9.948468 20 C 6.175044 8.263953 2.455389 5.378910 7.470344 21 C 7.143068 9.194696 3.725379 4.819617 8.395225 22 C 7.890863 10.021648 4.864663 3.500806 9.095973 23 C 7.788666 10.009659 5.071725 2.586678 8.964420 24 C 6.908366 9.160162 4.231002 3.503763 8.101031 25 C 6.047931 8.253937 2.852553 4.823024 7.313242 26 C 3.666686 4.168509 4.417996 11.335186 4.292094 27 C 4.046949 4.522003 5.181524 11.559977 4.496369 28 C 5.021865 4.951595 6.523581 12.887435 5.169336 29 C 5.617356 5.085148 7.186252 13.940733 5.637033 30 C 5.345947 4.762604 6.661578 13.763198 5.468621 31 C 4.422219 4.293342 5.338259 12.521777 4.818340 32 H 2.093362 2.143891 6.849359 10.830959 1.077111 33 H 3.225294 2.145101 6.092640 12.481331 3.138543 34 H 3.441185 5.353400 2.001063 8.161754 4.678468 35 H 5.075270 5.883974 3.315425 10.918079 6.020530 36 H 7.312435 8.950454 3.339673 7.700191 8.550499 37 H 7.507339 9.423845 4.067262 5.621164 8.739582 38 H 8.739364 10.821822 5.822283 3.478931 9.910424 39 H 7.118751 9.376308 4.866748 3.484937 8.244981 40 H 5.548906 7.730755 2.497082 5.636261 6.806216 41 H 3.979533 4.870715 4.937485 10.789144 4.540052 42 H 6.530792 5.772599 8.255028 14.950426 6.406840 43 H 6.101662 5.247174 7.413232 14.648388 6.134198 44 H 3.278208 3.907051 3.767490 10.646642 4.105195 45 H 2.596550 4.192450 2.685317 8.939481 3.798378 46 H 5.619707 7.053533 2.930199 9.537902 6.699498 47 H 6.658084 7.845084 3.443721 10.479574 7.723107 48 H 5.901776 6.797166 4.136759 11.234242 6.777467 11 12 13 14 15 11 C 0.000000 12 C 2.507492 0.000000 13 C 3.426940 1.547503 0.000000 14 C 4.698551 2.530397 1.561129 0.000000 15 C 5.861104 3.896547 2.548969 1.529006 0.000000 16 C 5.369036 2.891656 2.505609 1.499202 2.477742 17 C 7.061192 4.642943 4.775901 3.903956 4.685746 18 C 6.700548 4.260872 4.244028 3.657667 4.329553 19 C 10.726433 8.843493 8.896626 8.886681 9.195254 20 C 7.537188 5.240656 5.257458 4.914581 5.441772 21 C 8.495634 6.283407 6.501577 6.128400 6.734157 22 C 9.452832 7.360926 7.564895 7.319995 7.836866 23 C 9.557508 7.552619 7.597666 7.512106 7.872114 24 C 8.716458 6.711548 6.566847 6.564447 6.804948 25 C 7.673513 5.513241 5.313567 5.206448 5.503893 26 C 3.272108 2.526763 1.516911 2.515673 3.005900 27 C 3.979682 3.630198 2.524335 3.557449 3.574425 28 C 4.563799 4.767141 3.792832 4.698191 4.578838 29 C 4.595424 5.104092 4.332911 5.070866 5.084125 30 C 3.987306 4.385669 3.832032 4.403618 4.703265 31 C 3.276387 3.084967 2.547517 3.130451 3.707536 32 H 3.119893 4.447628 5.127865 6.640190 7.571823 33 H 1.077384 2.827669 3.677452 4.707320 5.882589 34 H 4.652848 2.617254 1.920180 2.505693 3.040652 35 H 4.650622 2.758515 2.158494 1.090113 2.155236 36 H 7.931868 5.585982 5.826703 4.937435 5.690528 37 H 8.646757 6.439058 6.792888 6.298273 7.021398 38 H 10.263916 8.222191 8.525299 8.251435 8.816784 39 H 9.039303 7.172793 6.907055 7.035371 7.137403 40 H 7.155831 5.029515 4.594362 4.575019 4.723049 41 H 4.471117 3.882941 2.718491 3.785193 3.665334 42 H 5.418767 6.151035 5.412202 6.114643 6.041175 43 H 4.457495 5.044655 4.676066 5.090824 5.453518 44 H 2.653066 1.086915 2.180419 2.667932 4.137288 45 H 3.279073 1.087603 2.157068 2.840150 4.205570 46 H 6.161890 4.167622 2.765956 2.155793 1.088097 47 H 6.755828 4.689157 3.499580 2.165697 1.088619 48 H 5.811348 4.236013 2.803073 2.164681 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.425409 0.000000 18 C 2.222775 1.367128 0.000000 19 C 7.717340 6.598693 5.686108 0.000000 20 C 3.586004 2.530526 1.466151 4.220048 0.000000 21 C 4.711682 3.019423 2.496237 3.709493 1.398137 22 C 5.962643 4.395017 3.763841 2.447144 2.416661 23 C 6.306149 5.195537 4.258303 1.427813 2.792236 24 C 5.521382 4.933846 3.752536 2.448202 2.416609 25 C 4.140993 3.756438 2.478202 3.711444 1.397559 26 C 3.835266 6.192557 5.728592 10.280592 6.745022 27 C 4.832324 7.195247 6.543433 10.566941 7.381754 28 C 6.074867 8.472254 7.887050 11.912206 8.757768 29 C 6.521071 8.908566 8.512576 12.927073 9.528912 30 C 5.824397 8.126208 7.909461 12.702174 9.051467 31 C 4.494981 6.773407 6.558167 11.442458 7.717279 32 H 7.039825 8.459062 7.685559 10.041043 7.979471 33 H 5.485207 7.208776 7.030513 11.452467 8.019824 34 H 2.503649 4.249304 3.238411 7.107530 3.831385 35 H 2.116673 4.255868 4.324773 9.777413 5.690271 36 H 3.480403 1.076056 2.205487 6.594700 2.930947 37 H 4.819558 2.726486 2.720138 4.572629 2.154179 38 H 6.850001 5.056390 4.635802 2.664717 3.396908 39 H 6.159558 5.870826 4.619178 2.667142 3.396641 40 H 3.755859 4.023299 2.673797 4.583905 2.142620 41 H 4.855594 7.116032 6.287210 9.838418 6.944580 42 H 7.578585 9.968319 9.584857 13.950861 10.597862 43 H 6.467109 8.670231 8.595818 13.570306 9.808509 44 H 3.050652 4.666859 4.602591 9.546728 5.747197 45 H 2.621850 3.920352 3.444851 7.860526 4.307029 46 H 2.745750 4.790407 4.148549 8.479563 5.022509 47 H 2.700174 4.528974 4.396956 9.376836 5.560221 48 H 3.427233 5.715110 5.378402 10.156589 6.479549 21 22 23 24 25 21 C 0.000000 22 C 1.381194 0.000000 23 C 2.404696 1.398172 0.000000 24 C 2.780672 2.419161 1.396987 0.000000 25 C 2.407823 2.781466 2.405197 1.382456 0.000000 26 C 8.010449 9.054318 9.017916 7.917475 6.705565 27 C 8.711344 9.629391 9.397467 8.181053 7.086242 28 C 10.088226 11.011395 10.762530 9.527833 8.452539 29 C 10.816237 11.836511 11.716786 10.542344 9.389622 30 C 10.267554 11.381445 11.422411 10.346388 9.112520 31 C 8.909754 10.042612 10.138066 9.111312 7.850425 32 H 8.859787 9.423002 9.178463 8.326456 7.691812 33 H 8.965846 10.018739 10.224576 9.407345 8.281605 34 H 5.161865 6.039027 5.864704 4.735523 3.559311 35 H 6.795795 8.059339 8.379485 7.516663 6.144856 36 H 2.916146 4.237657 5.263259 5.278205 4.283543 37 H 1.081002 2.127647 3.379902 3.861484 3.391662 38 H 2.141451 1.080256 2.149756 3.396617 3.861688 39 H 3.860971 3.396955 2.148863 1.080315 2.142152 40 H 3.384470 3.861223 3.385782 2.138434 1.079798 41 H 8.297463 9.103392 8.738240 7.465179 6.468017 42 H 11.891436 12.903201 12.758013 11.564105 10.430517 43 H 10.972641 12.136857 12.263516 11.238030 9.974261 44 H 6.688001 7.863555 8.214863 7.471938 6.225738 45 H 5.276150 6.330550 6.569923 5.821099 4.656977 46 H 6.378094 7.351720 7.219066 6.058826 4.838066 47 H 6.761581 7.902700 8.040241 7.066837 5.765429 48 H 7.788488 8.875649 8.857927 7.737303 6.466793 26 27 28 29 30 26 C 0.000000 27 C 1.390842 0.000000 28 C 2.398655 1.382612 0.000000 29 C 2.816027 2.424465 1.382412 0.000000 30 C 2.437074 2.783414 2.377692 1.387731 0.000000 31 C 1.389658 2.373258 2.711950 2.385199 1.380110 32 H 5.183491 5.182822 5.782352 6.348287 6.342696 33 H 3.340240 4.224862 4.646640 4.370502 3.508224 34 H 3.183017 3.590408 4.972397 5.854282 5.615973 35 H 2.705437 3.936473 4.874055 4.942963 4.030481 36 H 7.235963 8.264003 9.534045 9.935012 9.104289 37 H 8.304174 9.142888 10.501404 11.113256 10.441448 38 H 10.027477 10.649626 12.032227 12.824571 12.320947 39 H 8.147563 8.229587 9.529067 10.638402 10.582137 40 H 5.892474 6.152785 7.500138 8.492519 8.311982 41 H 2.140567 1.078112 2.142557 3.396468 3.861432 42 H 3.895370 3.394929 2.139103 1.079619 2.158967 43 H 3.399962 3.862728 3.372343 2.159775 1.079916 44 H 2.887012 4.182731 5.160535 5.220509 4.249730 45 H 3.444928 4.433607 5.670266 6.125476 5.453000 46 H 3.359192 3.616840 4.722804 5.487926 5.324362 47 H 3.998257 4.617604 5.529447 5.916083 5.449250 48 H 2.664536 3.043431 3.800998 4.218034 3.951752 31 32 33 34 35 31 C 0.000000 32 H 5.784922 0.000000 33 H 2.897889 4.150035 0.000000 34 H 4.418031 5.319481 5.200117 0.000000 35 H 2.795797 7.020206 4.412445 3.510863 0.000000 36 H 7.755267 9.303801 8.052687 5.284454 5.196720 37 H 9.066055 9.275622 9.017869 5.699287 6.814715 38 H 10.967962 10.217492 10.811840 7.063286 8.930249 39 H 9.418713 8.366667 9.793651 5.001688 8.048079 40 H 7.106863 7.202948 7.770178 2.753713 5.593360 41 H 3.357589 5.080156 4.917401 3.149792 4.415068 42 H 3.376613 7.039584 5.143388 6.903033 5.941012 43 H 2.128565 7.028474 3.755590 6.533559 4.520533 44 H 2.960269 5.149506 2.562769 3.526832 2.457738 45 H 4.132077 4.662043 3.720873 2.376760 3.251343 46 H 4.351167 7.430384 6.361101 2.581160 3.053565 47 H 4.501219 8.586115 6.690165 3.872757 2.513859 48 H 3.199966 7.619241 5.749625 3.675958 2.478452 36 37 38 39 40 36 H 0.000000 37 H 2.283543 0.000000 38 H 4.694992 2.453450 0.000000 39 H 6.291101 4.941749 4.287088 0.000000 40 H 4.752813 4.282704 4.941461 2.469767 0.000000 41 H 8.189368 8.841161 10.147754 7.409375 5.483243 42 H 10.990031 12.191759 13.895904 11.621815 9.513996 43 H 9.595153 11.060907 13.042063 11.528031 9.220010 44 H 5.530419 6.675732 8.660017 8.024401 5.823763 45 H 4.820581 5.442171 7.169072 6.361026 4.323257 46 H 5.807045 6.822091 8.376485 6.278633 3.953155 47 H 5.430817 6.960004 8.834563 7.472865 5.096778 48 H 6.718924 8.081144 9.867299 7.989615 5.618367 41 42 43 44 45 41 H 0.000000 42 H 4.275929 0.000000 43 H 4.940800 2.519933 0.000000 44 H 4.640670 6.229936 4.702391 0.000000 45 H 4.474393 7.182396 6.118840 1.768791 0.000000 46 H 3.382034 6.440503 6.187220 4.648653 4.319713 47 H 4.731609 6.820511 6.074857 4.775409 4.899777 48 H 3.324444 5.108105 4.707142 4.427837 4.770882 46 47 48 46 H 0.000000 47 H 1.770494 0.000000 48 H 1.767593 1.767883 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393425 0.0703518 0.0656439 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.7056200245 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.6657974733 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65150.chk" B after Tr= -0.000001 -0.000001 0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 2884 2713. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 2212 2102. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54787844 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 -0.000000273 0.000000521 -0.000000574 2 9 0.000000968 0.000001054 0.000000256 3 9 0.000001004 0.000000769 0.000000465 4 8 0.000000107 0.000000016 0.000000088 5 7 0.000000753 -0.000000108 0.000000753 6 7 0.000000628 -0.000000457 0.000000867 7 7 0.000001329 -0.000000142 0.000001279 8 7 -0.000000443 -0.000000024 -0.000000485 9 7 -0.000002112 -0.000002282 -0.000000532 10 6 0.000000960 -0.000000559 0.000001223 11 6 0.000001145 0.000000064 0.000000987 12 6 0.000000495 0.000000132 0.000000363 13 6 0.000000325 0.000000340 0.000000101 14 6 0.000000105 0.000000630 -0.000000278 15 6 -0.000000062 0.000000835 -0.000000563 16 6 -0.000000202 0.000000337 -0.000000386 17 6 -0.000000754 0.000000058 -0.000000624 18 6 -0.000000740 -0.000000203 -0.000000558 19 6 -0.000002051 -0.000001809 -0.000000696 20 6 -0.000001006 -0.000000677 -0.000000516 21 6 -0.000001214 -0.000000934 -0.000000467 22 6 -0.000001368 -0.000001394 -0.000000617 23 6 -0.000001538 -0.000001539 -0.000000470 24 6 -0.000001373 -0.000001298 -0.000000289 25 6 -0.000001003 -0.000000898 -0.000000471 26 6 0.000000697 0.000000618 0.000000239 27 6 0.000000701 0.000000561 0.000000278 28 6 0.000001003 0.000000837 0.000000396 29 6 0.000001309 0.000001177 0.000000466 30 6 0.000001292 0.000001256 0.000000395 31 6 0.000000972 0.000000997 0.000000298 32 1 0.000000986 -0.000000818 0.000001404 33 1 0.000001264 0.000000432 0.000000905 34 1 -0.000000135 -0.000000139 -0.000000045 35 1 0.000000311 0.000000899 -0.000000269 36 1 -0.000000863 -0.000000032 -0.000000745 37 1 -0.000001204 -0.000000768 -0.000000611 38 1 -0.000001697 -0.000001499 -0.000000671 39 1 -0.000001451 -0.000001387 -0.000000429 40 1 -0.000000917 -0.000000660 -0.000000446 41 1 0.000000462 0.000000302 0.000000240 42 1 0.000001541 0.000001385 0.000000561 43 1 0.000001519 0.000001518 0.000000458 44 1 0.000000599 0.000000372 0.000000331 45 1 0.000000222 -0.000000140 0.000000282 46 1 -0.000000248 0.000000573 -0.000000575 47 1 -0.000000219 0.000001032 -0.000000834 48 1 0.000000175 0.000001055 -0.000000489 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002282 RMS 0.000000860 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 0.000000030 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 18 106 DE= 2.32D-11 DEPred=-3.08D-12 R=-7.53D+00 Trust test=-7.53D+00 RLast= 9.15D-06 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 Eigenvalues --- 0.00163 0.00213 0.00294 0.00355 0.00691 Eigenvalues --- 0.00856 0.01138 0.01374 0.01698 0.01769 Eigenvalues --- 0.01838 0.01872 0.01942 0.02113 0.02126 Eigenvalues --- 0.02183 0.02193 0.02221 0.02230 0.02237 Eigenvalues --- 0.02246 0.02257 0.02267 0.02281 0.02293 Eigenvalues --- 0.02309 0.02318 0.02320 0.02335 0.02398 Eigenvalues --- 0.02503 0.02588 0.02657 0.03764 0.04563 Eigenvalues --- 0.04852 0.05008 0.05391 0.05451 0.05591 Eigenvalues --- 0.05706 0.06013 0.06422 0.06739 0.07186 Eigenvalues --- 0.07600 0.08148 0.08295 0.09525 0.12795 Eigenvalues --- 0.15259 0.15532 0.15878 0.15920 0.15997 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16019 Eigenvalues --- 0.16032 0.16139 0.16217 0.16689 0.17164 Eigenvalues --- 0.19020 0.19602 0.20986 0.22060 0.22186 Eigenvalues --- 0.22706 0.23004 0.23064 0.23780 0.24091 Eigenvalues --- 0.24489 0.24645 0.24894 0.25002 0.25008 Eigenvalues --- 0.25612 0.25749 0.25987 0.26395 0.27412 Eigenvalues --- 0.29692 0.29813 0.30634 0.30963 0.32493 Eigenvalues --- 0.33771 0.34320 0.34791 0.34983 0.35046 Eigenvalues --- 0.35136 0.35307 0.35525 0.35888 0.35954 Eigenvalues --- 0.35990 0.36018 0.36036 0.36070 0.36176 Eigenvalues --- 0.36502 0.36569 0.36623 0.37354 0.38236 Eigenvalues --- 0.39185 0.41279 0.41602 0.42911 0.43190 Eigenvalues --- 0.43446 0.44244 0.46142 0.46493 0.47181 Eigenvalues --- 0.47263 0.47530 0.47995 0.48334 0.48552 Eigenvalues --- 0.48845 0.49972 0.51032 0.52365 0.52859 Eigenvalues --- 0.53065 0.53702 0.54913 0.56158 0.60883 Eigenvalues --- 0.64527 0.68159 1.29221 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 106 105 104 103 102 101 100 99 98 97 RFO step: Lambda=-9.25211085D-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= 1.62588087D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001991 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27545 0.00000 0.00000 -0.00000 -0.00000 3.27545 R2 3.23734 -0.00000 0.00000 0.00000 0.00000 3.23734 R3 2.56532 0.00000 0.00000 0.00000 0.00000 2.56532 R4 2.53478 -0.00000 0.00000 -0.00000 -0.00000 2.53478 R5 2.65006 0.00000 0.00000 -0.00000 -0.00000 2.65006 R6 1.83392 -0.00000 0.00000 0.00000 0.00000 1.83392 R7 2.54775 -0.00000 0.00000 0.00000 0.00000 2.54775 R8 2.54093 0.00000 0.00000 0.00000 0.00000 2.54093 R9 2.72097 -0.00000 0.00000 -0.00000 -0.00000 2.72097 R10 2.49165 -0.00000 0.00000 -0.00000 -0.00000 2.49165 R11 2.56303 0.00000 0.00000 -0.00000 -0.00000 2.56303 R12 2.48691 0.00000 0.00000 0.00000 0.00000 2.48691 R13 2.45779 -0.00000 0.00000 0.00000 0.00000 2.45779 R14 2.60049 0.00000 0.00000 -0.00000 -0.00000 2.60049 R15 2.18994 -0.00000 0.00000 0.00000 0.00000 2.18994 R16 2.03545 -0.00000 0.00000 0.00000 0.00000 2.03545 R17 2.03596 0.00000 0.00000 0.00000 0.00000 2.03596 R18 2.92436 0.00000 0.00000 -0.00000 -0.00000 2.92436 R19 2.05397 0.00000 0.00000 -0.00000 -0.00000 2.05397 R20 2.05527 -0.00000 0.00000 0.00000 0.00000 2.05527 R21 2.95011 -0.00000 0.00000 0.00000 0.00000 2.95011 R22 2.86655 -0.00000 0.00000 -0.00000 -0.00000 2.86655 R23 2.88940 0.00000 0.00000 -0.00000 -0.00000 2.88940 R24 2.83308 -0.00000 0.00000 -0.00000 -0.00000 2.83308 R25 2.06002 -0.00000 0.00000 -0.00000 -0.00000 2.06002 R26 2.05621 -0.00000 0.00000 -0.00000 -0.00000 2.05621 R27 2.05719 -0.00000 0.00000 -0.00000 -0.00000 2.05719 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58350 0.00000 0.00000 0.00000 0.00000 2.58350 R30 2.03345 0.00000 0.00000 0.00000 0.00000 2.03345 R31 2.77062 0.00000 0.00000 0.00000 0.00000 2.77062 R32 2.69818 -0.00000 0.00000 -0.00000 -0.00000 2.69817 R33 2.64210 0.00000 0.00000 -0.00000 -0.00000 2.64210 R34 2.64100 0.00000 0.00000 0.00000 0.00000 2.64100 R35 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3.13400 D102 -0.01415 0.00000 0.00000 0.00000 0.00000 -0.01415 D103 -0.00351 0.00000 0.00000 0.00000 0.00000 -0.00351 D104 3.13152 -0.00000 0.00000 -0.00000 -0.00000 3.13152 D105 0.03077 -0.00000 0.00000 -0.00000 -0.00000 0.03077 D106 -3.13430 -0.00000 0.00000 -0.00000 -0.00000 -3.13430 D107 -3.11498 -0.00000 0.00000 0.00000 0.00000 -3.11498 D108 0.00313 0.00000 0.00000 0.00000 0.00000 0.00313 D109 -3.14026 -0.00000 0.00000 -0.00000 -0.00000 -3.14026 D110 -0.00066 -0.00000 0.00000 0.00000 0.00000 -0.00066 D111 0.00795 0.00000 0.00000 0.00000 0.00000 0.00795 D112 -3.13564 0.00000 0.00000 0.00000 0.00000 -3.13564 D113 -3.13826 0.00000 0.00000 0.00000 0.00000 -3.13826 D114 -0.00363 0.00000 0.00000 0.00000 0.00000 -0.00363 D115 0.00534 0.00000 0.00000 -0.00000 -0.00000 0.00534 D116 3.13996 0.00000 0.00000 -0.00000 -0.00000 3.13996 D117 -0.00564 0.00000 0.00000 0.00000 0.00000 -0.00564 D118 3.13151 0.00000 0.00000 -0.00000 -0.00000 3.13151 D119 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D120 -0.00302 0.00000 0.00000 0.00000 0.00000 -0.00302 D121 3.11986 0.00000 0.00000 -0.00000 -0.00000 3.11986 D122 0.00151 -0.00000 0.00000 -0.00000 -0.00000 0.00151 D123 -0.01739 0.00000 0.00000 0.00000 0.00000 -0.01739 D124 -3.13574 -0.00000 0.00000 0.00000 0.00000 -3.13574 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 0.000020 0.000004 NO Predicted change in Energy=-3.799933D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901142 8.086297 6.690737 2 9 0 -1.728375 11.014372 3.034124 3 9 0 2.309246 9.219955 -0.088450 4 8 0 1.183029 8.321566 4.465794 5 7 0 1.082092 11.276541 4.991513 6 7 0 2.353290 11.065681 5.388074 7 7 0 2.189093 12.999850 4.228910 8 7 0 -0.473189 7.322532 6.508627 9 7 0 3.562748 4.012972 12.045121 10 6 0 2.973031 12.125806 4.907901 11 6 0 1.006450 12.426902 4.299480 12 6 0 0.044181 10.308590 5.234526 13 6 0 0.064051 9.132852 4.228538 14 6 0 -1.251563 8.307413 4.386441 15 6 0 -1.243521 7.077573 3.477987 16 6 0 -1.419505 7.883120 5.814509 17 6 0 -2.169781 7.365912 8.062217 18 6 0 -0.873565 7.026033 7.791395 19 6 0 2.812854 4.525956 11.325762 20 6 0 0.072007 6.389151 8.713280 21 6 0 -0.186711 6.321783 10.085618 22 6 0 0.705740 5.710512 10.944441 23 6 0 1.886735 5.156812 10.440904 24 6 0 2.159038 5.224965 9.072409 25 6 0 1.257262 5.835897 8.221088 26 6 0 0.181203 9.636756 2.802573 27 6 0 1.215637 9.197579 1.983114 28 6 0 1.303590 9.659265 0.682835 29 6 0 0.394444 10.553038 0.148338 30 6 0 -0.638784 11.002659 0.958322 31 6 0 -0.723227 10.538852 2.255418 32 1 0 4.028605 12.277139 5.059666 33 1 0 0.081364 12.794392 3.887262 34 1 0 1.035053 7.887703 5.321173 35 1 0 -2.084292 8.956764 4.115788 36 1 0 -2.728236 7.215795 8.969680 37 1 0 -1.085686 6.764909 10.490648 38 1 0 0.501079 5.664474 12.004134 39 1 0 3.072566 4.797601 8.685231 40 1 0 1.460693 5.884131 7.161724 41 1 0 1.945498 8.504577 2.369607 42 1 0 0.500686 10.889587 -0.871968 43 1 0 -1.373831 11.707981 0.599929 44 1 0 -0.910529 10.826670 5.195701 45 1 0 0.187950 9.910936 6.236566 46 1 0 -0.383967 6.452757 3.711925 47 1 0 -2.151500 6.493586 3.618074 48 1 0 -1.181168 7.376819 2.433268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829061 0.000000 3 F 8.625004 5.410432 0.000000 4 O 4.656842 4.216297 4.776673 0.000000 5 N 5.378770 3.434942 5.616180 3.003073 0.000000 6 N 6.179216 4.712080 5.779357 3.122543 1.348209 7 N 7.490933 4.551504 5.739481 4.791098 2.185591 8 N 2.551755 5.222772 7.406995 2.813235 4.511620 9 N 9.329699 12.578301 13.263012 9.037325 10.424321 10 C 7.348608 5.181655 5.817913 4.227506 2.074583 11 C 6.310961 3.328007 5.588893 4.112496 1.344604 12 C 3.966618 2.912362 5.886401 2.415820 1.439876 13 C 3.993754 2.859988 4.866710 1.402351 2.492778 14 C 2.842495 3.063289 5.791092 2.435926 3.824628 15 C 3.753264 3.991301 5.470962 2.900246 5.032948 16 C 1.733293 4.198891 7.108842 2.963857 4.295418 17 C 1.713126 6.227987 9.483276 5.008879 5.941121 18 C 2.539030 6.266512 8.776988 4.119175 5.452591 19 C 8.173691 11.466192 12.351983 8.007630 9.417465 20 C 3.976254 7.542338 9.512577 4.796846 6.225624 21 C 4.691147 8.609338 10.869262 6.120273 7.218683 22 C 6.062008 9.830003 11.688118 7.001306 8.158411 23 C 6.750511 10.111400 11.294022 6.798000 8.233735 24 C 6.282117 9.224430 9.995191 5.635817 7.378014 25 C 4.969768 7.914242 9.033656 4.504031 6.329411 26 C 5.198326 2.365994 3.613904 2.345141 2.879575 27 C 6.351734 3.615600 2.342618 2.632900 3.659287 28 C 7.499925 4.069113 1.341349 4.014318 4.607532 29 C 7.729727 3.612056 2.345132 4.923592 4.944964 30 C 6.817918 2.344418 3.600646 4.775942 4.393524 31 C 5.516375 1.357507 4.053282 3.665505 3.359997 32 H 8.261049 6.232192 6.229420 4.908823 3.112520 33 H 6.238667 2.677960 5.791921 4.642686 2.127133 34 H 4.172382 4.758486 5.715110 0.970468 3.405160 35 H 2.838189 2.351686 6.086712 3.346845 4.021722 36 H 2.445660 7.117566 10.556638 6.066772 6.843542 37 H 4.413759 8.606436 11.378494 6.623376 7.436032 38 H 6.758145 10.679558 12.733479 8.021955 9.000540 39 H 7.104837 9.676378 9.854814 5.813117 7.718951 40 H 4.908867 7.316189 8.025758 3.645028 5.825053 41 H 6.506691 4.498666 2.585754 2.238046 3.911987 42 H 8.753592 4.499093 2.583111 5.962552 5.904928 43 H 7.248945 2.555797 4.497688 5.740231 5.050120 44 H 3.702339 2.318732 6.393022 3.345339 2.052953 45 H 3.616361 3.891723 6.706950 2.579130 2.052930 46 H 4.228231 4.803663 5.417899 2.552693 5.201497 47 H 3.541179 4.577940 6.408561 3.896053 5.934569 48 H 4.646257 3.727231 4.683929 3.257781 5.184090 6 7 8 9 10 6 N 0.000000 7 N 2.260892 0.000000 8 N 4.822425 6.672090 0.000000 9 N 9.773421 11.989331 7.608860 0.000000 10 C 1.318526 1.356297 6.124557 10.821541 0.000000 11 C 2.202711 1.316014 5.755367 11.718525 2.080451 12 C 2.434902 3.585358 3.287483 9.919643 3.462243 13 C 3.212626 4.412423 2.960522 9.977626 4.228649 14 C 4.648255 5.820816 2.465670 10.013750 5.718325 15 C 5.700043 6.886224 3.136589 10.290179 6.731168 16 C 4.954243 6.458872 1.300605 8.866872 6.173872 17 C 6.426313 8.089208 2.300859 7.743877 7.684714 18 C 5.701517 7.599846 1.376120 6.844969 7.008460 19 C 8.845074 11.070739 6.467125 1.158867 9.948483 20 C 6.175044 8.263956 2.455389 5.378909 7.470345 21 C 7.143045 9.194675 3.725378 4.819616 8.395201 22 C 7.890847 10.021634 4.864662 3.500805 9.095956 23 C 7.788677 10.009671 5.071724 2.586678 8.964431 24 C 6.908402 9.160197 4.231003 3.503762 8.101068 25 C 6.047965 8.253970 2.852555 4.823023 7.313277 26 C 3.666688 4.168508 4.417997 11.335188 4.292095 27 C 4.046951 4.522000 5.181524 11.559977 4.496369 28 C 5.021867 4.951593 6.523581 12.887434 5.169337 29 C 5.617358 5.085147 7.186253 13.940734 5.637034 30 C 5.345950 4.762605 6.661579 13.763201 5.468624 31 C 4.422221 4.293343 5.338260 12.521780 4.818342 32 H 2.093362 2.143891 6.849362 10.830978 1.077111 33 H 3.225294 2.145101 6.092645 12.481347 3.138543 34 H 3.441187 5.353401 2.001064 8.161756 4.678469 35 H 5.075271 5.883975 3.315425 10.918080 6.020531 36 H 7.312416 8.950437 3.339673 7.700188 8.550480 37 H 7.507293 9.423801 4.067258 5.621164 8.739535 38 H 8.739334 10.821794 5.822281 3.478930 9.910392 39 H 7.118808 9.376365 4.866751 3.484936 8.245042 40 H 5.548966 7.730810 2.497086 5.636261 6.806276 41 H 3.979534 4.870711 4.937485 10.789142 4.540051 42 H 6.530795 5.772597 8.255028 14.950426 6.406841 43 H 6.101665 5.247176 7.413233 14.648392 6.134201 44 H 3.278208 3.907051 3.767495 10.646654 4.105195 45 H 2.596550 4.192451 2.685323 8.939495 3.798378 46 H 5.619708 7.053534 2.930189 9.537886 6.699499 47 H 6.658084 7.845084 3.443716 10.479562 7.723107 48 H 5.901777 6.797165 4.136753 11.234230 6.777466 11 12 13 14 15 11 C 0.000000 12 C 2.507492 0.000000 13 C 3.426939 1.547503 0.000000 14 C 4.698550 2.530397 1.561129 0.000000 15 C 5.861104 3.896547 2.548969 1.529006 0.000000 16 C 5.369034 2.891654 2.505608 1.499202 2.477743 17 C 7.061179 4.642932 4.775896 3.903956 4.685751 18 C 6.700545 4.260870 4.244026 3.657667 4.329551 19 C 10.726447 8.843503 8.896628 8.886679 9.195243 20 C 7.537191 5.240658 5.257458 4.914580 5.441767 21 C 8.495616 6.283393 6.501568 6.128398 6.734156 22 C 9.452821 7.360918 7.564888 7.319993 7.836863 23 C 9.557520 7.552628 7.597668 7.512105 7.872105 24 C 8.716490 6.711572 6.566859 6.564448 6.804934 25 C 7.673543 5.513266 5.313579 5.206449 5.503879 26 C 3.272106 2.526763 1.516911 2.515673 3.005901 27 C 3.979678 3.630198 2.524335 3.557450 3.574427 28 C 4.563795 4.767140 3.792832 4.698192 4.578841 29 C 4.595422 5.104092 4.332911 5.070867 5.084127 30 C 3.987305 4.385669 3.832032 4.403618 4.703267 31 C 3.276386 3.084967 2.547517 3.130450 3.707537 32 H 3.119893 4.447628 5.127865 6.640191 7.571823 33 H 1.077384 2.827669 3.677450 4.707319 5.882588 34 H 4.652849 2.617256 1.920181 2.505692 3.040649 35 H 4.650622 2.758515 2.158494 1.090113 2.155236 36 H 7.931853 5.585969 5.826698 4.937436 5.690534 37 H 8.646719 6.439029 6.792869 6.298268 7.021402 38 H 10.263893 8.222174 8.525288 8.251431 8.816783 39 H 9.039352 7.172829 6.907075 7.035372 7.137386 40 H 7.155881 5.029557 4.594386 4.575022 4.723029 41 H 4.471113 3.882941 2.718491 3.785194 3.665336 42 H 5.418765 6.151035 5.412202 6.114644 6.041177 43 H 4.457495 5.044655 4.676066 5.090824 5.453519 44 H 2.653066 1.086915 2.180419 2.667932 4.137288 45 H 3.279074 1.087603 2.157068 2.840149 4.205569 46 H 6.161890 4.167622 2.765957 2.155793 1.088097 47 H 6.755827 4.689156 3.499580 2.165697 1.088619 48 H 5.811347 4.236013 2.803072 2.164681 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.425410 0.000000 18 C 2.222775 1.367128 0.000000 19 C 7.717339 6.598691 5.686108 0.000000 20 C 3.586004 2.530526 1.466151 4.220047 0.000000 21 C 4.711680 3.019425 2.496237 3.709493 1.398137 22 C 5.962642 4.395018 3.763841 2.447143 2.416661 23 C 6.306149 5.195536 4.258303 1.427813 2.792236 24 C 5.521383 4.933844 3.752536 2.448201 2.416609 25 C 4.140994 3.756436 2.478202 3.711443 1.397559 26 C 3.835266 6.192553 5.728591 10.280594 6.745022 27 C 4.832324 7.195245 6.543431 10.566940 7.381753 28 C 6.074867 8.472252 7.887048 11.912205 8.757767 29 C 6.521071 8.908564 8.512575 12.927073 9.528911 30 C 5.824397 8.126205 7.909460 12.702177 9.051467 31 C 4.494980 6.773403 6.558166 11.442461 7.717279 32 H 7.039822 8.459046 7.685553 10.041059 7.979472 33 H 5.485205 7.208765 7.030512 11.452482 8.019828 34 H 2.503648 4.249300 3.238408 7.107531 3.831383 35 H 2.116673 4.255869 4.324773 9.777414 5.690272 36 H 3.480404 1.076056 2.205487 6.594697 2.930946 37 H 4.819555 2.726490 2.720138 4.572629 2.154179 38 H 6.849999 5.056391 4.635802 2.664716 3.396907 39 H 6.159560 5.870824 4.619177 2.667141 3.396641 40 H 3.755861 4.023296 2.673797 4.583905 2.142620 41 H 4.855594 7.116030 6.287208 9.838416 6.944578 42 H 7.578585 9.968317 9.584856 13.950861 10.597861 43 H 6.467108 8.670227 8.595817 13.570309 9.808509 44 H 3.050650 4.666849 4.602590 9.546739 5.747200 45 H 2.621847 3.920338 3.444847 7.860538 4.307032 46 H 2.745748 4.790410 4.148545 8.479548 5.022500 47 H 2.700175 4.528984 4.396957 9.376825 5.560217 48 H 3.427234 5.715115 5.378400 10.156578 6.479543 21 22 23 24 25 21 C 0.000000 22 C 1.381194 0.000000 23 C 2.404696 1.398172 0.000000 24 C 2.780672 2.419161 1.396987 0.000000 25 C 2.407824 2.781466 2.405197 1.382456 0.000000 26 C 8.010440 9.054311 9.017917 7.917485 6.705575 27 C 8.711335 9.629383 9.397466 8.181061 7.086251 28 C 10.088216 11.011386 10.762529 9.527841 8.452547 29 C 10.816228 11.836503 11.716787 10.542352 9.389631 30 C 10.267546 11.381438 11.422413 10.346399 9.112530 31 C 8.909745 10.042606 10.138068 9.111323 7.850436 32 H 8.859760 9.422983 9.178474 8.326497 7.691849 33 H 8.965832 10.018731 10.224588 9.407374 8.281632 34 H 5.161855 6.039019 5.864705 4.735534 3.559324 35 H 6.795794 8.059338 8.379486 7.516666 6.144858 36 H 2.916150 4.237658 5.263257 5.278201 4.283539 37 H 1.081002 2.127648 3.379902 3.861484 3.391662 38 H 2.141451 1.080256 2.149756 3.396617 3.861688 39 H 3.860971 3.396955 2.148863 1.080315 2.142152 40 H 3.384470 3.861224 3.385782 2.138434 1.079798 41 H 8.297453 9.103383 8.738238 7.465186 6.468025 42 H 11.891427 12.903193 12.758013 11.564113 10.430525 43 H 10.972633 12.136852 12.263518 11.238041 9.974271 44 H 6.687990 7.863549 8.214872 7.471961 6.225761 45 H 5.276135 6.330542 6.569933 5.821127 4.657006 46 H 6.378090 7.351713 7.219052 6.058807 4.838047 47 H 6.761586 7.902701 8.040231 7.066818 5.765411 48 H 7.788485 8.875644 8.857916 7.737289 6.466780 26 27 28 29 30 26 C 0.000000 27 C 1.390842 0.000000 28 C 2.398655 1.382612 0.000000 29 C 2.816027 2.424465 1.382412 0.000000 30 C 2.437074 2.783414 2.377692 1.387731 0.000000 31 C 1.389658 2.373258 2.711950 2.385199 1.380110 32 H 5.183492 5.182823 5.782354 6.348290 6.342699 33 H 3.340237 4.224857 4.646634 4.370497 3.508220 34 H 3.183017 3.590407 4.972396 5.854282 5.615973 35 H 2.705437 3.936473 4.874056 4.942963 4.030480 36 H 7.235959 8.264001 9.534043 9.935009 9.104285 37 H 8.304156 9.142872 10.501387 11.113239 10.441431 38 H 10.027465 10.649613 12.032214 12.824559 12.320936 39 H 8.147581 8.229603 9.529081 10.638418 10.582154 40 H 5.892495 6.152804 7.500155 8.492536 8.312000 41 H 2.140567 1.078112 2.142557 3.396468 3.861432 42 H 3.895370 3.394929 2.139103 1.079619 2.158967 43 H 3.399962 3.862728 3.372343 2.159775 1.079916 44 H 2.887011 4.182730 5.160534 5.220508 4.249729 45 H 3.444928 4.433607 5.670266 6.125476 5.453000 46 H 3.359195 3.616845 4.722809 5.487930 5.324366 47 H 3.998258 4.617605 5.529448 5.916084 5.449250 48 H 2.664536 3.043431 3.800999 4.218036 3.951754 31 32 33 34 35 31 C 0.000000 32 H 5.784925 0.000000 33 H 2.897886 4.150035 0.000000 34 H 4.418031 5.319483 5.200117 0.000000 35 H 2.795797 7.020207 4.412446 3.510863 0.000000 36 H 7.755262 9.303780 8.052674 5.284450 5.196721 37 H 9.066038 9.275571 9.017836 5.699269 6.814711 38 H 10.967951 10.217456 10.811821 7.063273 8.930247 39 H 9.418732 8.366734 9.793695 5.001707 8.048082 40 H 7.106883 7.203012 7.770222 2.753743 5.593364 41 H 3.357589 5.080155 4.917396 3.149791 4.415068 42 H 3.376613 7.039587 5.143382 6.903033 5.941012 43 H 2.128565 7.028478 3.755588 6.533559 4.520532 44 H 2.960268 5.149506 2.562770 3.526834 2.457739 45 H 4.132077 4.662043 3.720874 2.376763 3.251342 46 H 4.351170 7.430385 6.361101 2.581156 3.053565 47 H 4.501219 8.586115 6.690164 3.872755 2.513858 48 H 3.199967 7.619241 5.749624 3.675953 2.478453 36 37 38 39 40 36 H 0.000000 37 H 2.283553 0.000000 38 H 4.694996 2.453450 0.000000 39 H 6.291095 4.941749 4.287088 0.000000 40 H 4.752806 4.282704 4.941461 2.469768 0.000000 41 H 8.189366 8.841144 10.147740 7.409390 5.483262 42 H 10.990029 12.191743 13.895891 11.621829 9.514012 43 H 9.595149 11.060891 13.042053 11.528049 9.220028 44 H 5.530407 6.675706 8.660003 8.024434 5.823799 45 H 4.820565 5.442137 7.169054 6.361067 4.323304 46 H 5.807049 6.822092 8.376480 6.278609 3.953128 47 H 5.430829 6.960018 8.834569 7.472839 5.096748 48 H 6.718931 8.081146 9.867297 7.989597 5.618349 41 42 43 44 45 41 H 0.000000 42 H 4.275929 0.000000 43 H 4.940800 2.519933 0.000000 44 H 4.640669 6.229935 4.702390 0.000000 45 H 4.474393 7.182396 6.118840 1.768791 0.000000 46 H 3.382039 6.440508 6.187223 4.648653 4.319711 47 H 4.731611 6.820512 6.074856 4.775409 4.899777 48 H 3.324444 5.108107 4.707145 4.427838 4.770881 46 47 48 46 H 0.000000 47 H 1.770494 0.000000 48 H 1.767592 1.767883 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393427 0.0703518 0.0656439 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.7057274789 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.6659049242 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65150.chk" B after Tr= 0.000007 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= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2243 264. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 3454 3305. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54787844 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 -0.000000329 0.000000518 -0.000000561 2 9 0.000000963 0.000001082 0.000000259 3 9 0.000000990 0.000000767 0.000000466 4 8 0.000000077 0.000000044 0.000000075 5 7 0.000000883 -0.000000272 0.000000839 6 7 0.000000493 -0.000000391 0.000000773 7 7 0.000001503 -0.000000165 0.000001308 8 7 -0.000000514 0.000000026 -0.000000479 9 7 -0.000002211 -0.000002204 -0.000000618 10 6 0.000000930 -0.000000509 0.000001224 11 6 0.000001121 0.000000086 0.000001017 12 6 0.000000502 0.000000159 0.000000355 13 6 0.000000344 0.000000284 0.000000095 14 6 0.000000095 0.000000613 -0.000000285 15 6 -0.000000035 0.000000847 -0.000000565 16 6 -0.000000035 0.000000269 -0.000000286 17 6 -0.000000800 0.000000041 -0.000000623 18 6 -0.000000730 -0.000000155 -0.000000699 19 6 -0.000001703 -0.000002053 -0.000000383 20 6 -0.000001015 -0.000000692 -0.000000417 21 6 -0.000001248 -0.000000955 -0.000000449 22 6 -0.000001533 -0.000001329 -0.000000629 23 6 -0.000001651 -0.000001470 -0.000000512 24 6 -0.000001306 -0.000001282 -0.000000401 25 6 -0.000001032 -0.000000831 -0.000000580 26 6 0.000000651 0.000000623 0.000000286 27 6 0.000000732 0.000000563 0.000000237 28 6 0.000001014 0.000000831 0.000000417 29 6 0.000001315 0.000001177 0.000000457 30 6 0.000001317 0.000001265 0.000000352 31 6 0.000000960 0.000000992 0.000000305 32 1 0.000000966 -0.000000816 0.000001387 33 1 0.000001195 0.000000443 0.000000887 34 1 -0.000000143 -0.000000150 -0.000000024 35 1 0.000000297 0.000000924 -0.000000280 36 1 -0.000000855 -0.000000024 -0.000000765 37 1 -0.000001200 -0.000000801 -0.000000632 38 1 -0.000001701 -0.000001523 -0.000000633 39 1 -0.000001386 -0.000001397 -0.000000447 40 1 -0.000000912 -0.000000645 -0.000000437 41 1 0.000000459 0.000000293 0.000000231 42 1 0.000001532 0.000001385 0.000000567 43 1 0.000001517 0.000001520 0.000000460 44 1 0.000000570 0.000000386 0.000000334 45 1 0.000000238 -0.000000135 0.000000277 46 1 -0.000000253 0.000000577 -0.000000573 47 1 -0.000000234 0.000001014 -0.000000834 48 1 0.000000161 0.000001068 -0.000000495 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002211 RMS 0.000000861 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000175 RMS 0.000000039 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 18 107 DE= -9.09D-12 DEPred=-3.80D-12 R= 2.39D+00 Trust test= 2.39D+00 RLast= 5.47D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00162 0.00175 0.00298 0.00361 0.00693 Eigenvalues --- 0.00861 0.01137 0.01371 0.01699 0.01772 Eigenvalues --- 0.01838 0.01871 0.01942 0.02113 0.02126 Eigenvalues --- 0.02183 0.02193 0.02221 0.02230 0.02237 Eigenvalues --- 0.02246 0.02257 0.02267 0.02281 0.02295 Eigenvalues --- 0.02310 0.02316 0.02319 0.02335 0.02398 Eigenvalues --- 0.02503 0.02589 0.02658 0.03767 0.04561 Eigenvalues --- 0.04896 0.05012 0.05396 0.05454 0.05590 Eigenvalues --- 0.05706 0.06010 0.06449 0.06745 0.07293 Eigenvalues --- 0.07655 0.08150 0.08346 0.09526 0.12795 Eigenvalues --- 0.15269 0.15563 0.15883 0.15920 0.15996 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16021 Eigenvalues --- 0.16032 0.16135 0.16230 0.16696 0.17183 Eigenvalues --- 0.19023 0.19604 0.20980 0.22059 0.22219 Eigenvalues --- 0.22692 0.23005 0.23106 0.23788 0.24102 Eigenvalues --- 0.24487 0.24645 0.24898 0.25003 0.25007 Eigenvalues --- 0.25612 0.25797 0.26035 0.26407 0.27412 Eigenvalues --- 0.29710 0.29855 0.30610 0.30980 0.32499 Eigenvalues --- 0.33762 0.34291 0.34796 0.34985 0.35046 Eigenvalues --- 0.35135 0.35311 0.35529 0.35890 0.35954 Eigenvalues --- 0.35991 0.36017 0.36036 0.36079 0.36176 Eigenvalues --- 0.36503 0.36568 0.36627 0.37346 0.38231 Eigenvalues --- 0.39211 0.41323 0.41714 0.42918 0.43106 Eigenvalues --- 0.43466 0.44255 0.46138 0.46449 0.47203 Eigenvalues --- 0.47264 0.47532 0.47995 0.48330 0.48569 Eigenvalues --- 0.48835 0.50045 0.51029 0.52371 0.52800 Eigenvalues --- 0.53068 0.53701 0.54933 0.56176 0.60890 Eigenvalues --- 0.64638 0.68274 1.29332 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 107 106 105 104 103 102 101 100 99 98 RFO step: Lambda=-2.49038412D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.61947756D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005523 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27545 0.00000 0.00000 0.00000 0.00000 3.27545 R2 3.23734 -0.00000 0.00000 -0.00000 -0.00000 3.23734 R3 2.56532 0.00000 0.00000 0.00000 0.00000 2.56532 R4 2.53478 -0.00000 0.00000 -0.00000 -0.00000 2.53478 R5 2.65006 -0.00000 0.00000 -0.00000 -0.00000 2.65006 R6 1.83392 0.00000 0.00000 0.00000 0.00000 1.83392 R7 2.54775 -0.00000 0.00000 -0.00000 -0.00000 2.54774 R8 2.54093 0.00000 0.00000 0.00000 0.00000 2.54093 R9 2.72097 -0.00000 0.00000 0.00000 0.00000 2.72097 R10 2.49165 -0.00000 0.00000 -0.00000 -0.00000 2.49165 R11 2.56303 -0.00000 0.00000 -0.00000 -0.00000 2.56303 R12 2.48691 0.00000 0.00000 0.00000 0.00000 2.48691 R13 2.45779 -0.00000 0.00000 -0.00000 -0.00000 2.45779 R14 2.60049 0.00000 0.00000 0.00000 0.00000 2.60049 R15 2.18994 -0.00000 0.00000 -0.00000 -0.00000 2.18994 R16 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R17 2.03596 0.00000 0.00000 0.00000 0.00000 2.03596 R18 2.92436 0.00000 0.00000 0.00000 0.00000 2.92436 R19 2.05397 0.00000 0.00000 0.00000 0.00000 2.05397 R20 2.05527 -0.00000 0.00000 -0.00000 -0.00000 2.05527 R21 2.95011 -0.00000 0.00000 -0.00000 -0.00000 2.95011 R22 2.86655 0.00000 0.00000 0.00000 0.00000 2.86655 R23 2.88940 -0.00000 0.00000 0.00000 0.00000 2.88940 R24 2.83308 0.00000 0.00000 0.00000 0.00000 2.83308 R25 2.06002 0.00000 0.00000 0.00000 0.00000 2.06002 R26 2.05621 -0.00000 0.00000 0.00000 0.00000 2.05621 R27 2.05719 0.00000 0.00000 0.00000 0.00000 2.05719 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58350 0.00000 0.00000 0.00000 0.00000 2.58350 R30 2.03345 -0.00000 0.00000 -0.00000 -0.00000 2.03345 R31 2.77062 0.00000 0.00000 0.00000 0.00000 2.77062 R32 2.69817 0.00000 0.00000 0.00000 0.00000 2.69818 R33 2.64210 0.00000 0.00000 0.00000 0.00000 2.64210 R34 2.64100 0.00000 0.00000 0.00000 0.00000 2.64100 R35 2.61008 -0.00000 0.00000 -0.00000 -0.00000 2.61008 R36 2.04280 -0.00000 0.00000 -0.00000 -0.00000 2.04280 R37 2.64216 0.00000 0.00000 0.00000 0.00000 2.64216 R38 2.04139 -0.00000 0.00000 -0.00000 -0.00000 2.04139 R39 2.63992 0.00000 0.00000 -0.00000 -0.00000 2.63992 R40 2.61246 0.00000 0.00000 0.00000 0.00000 2.61246 R41 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R42 2.04052 0.00000 0.00000 -0.00000 -0.00000 2.04052 R43 2.62831 0.00000 0.00000 0.00000 0.00000 2.62831 R44 2.62607 0.00000 0.00000 -0.00000 -0.00000 2.62607 R45 2.61276 -0.00000 0.00000 -0.00000 -0.00000 2.61276 R46 2.03734 -0.00000 0.00000 0.00000 0.00000 2.03734 R47 2.61238 -0.00000 0.00000 0.00000 0.00000 2.61238 R48 2.62243 -0.00000 0.00000 -0.00000 -0.00000 2.62243 R49 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60803 0.00000 0.00000 0.00000 0.00000 2.60803 R51 2.04075 0.00000 0.00000 -0.00000 -0.00000 2.04074 A1 1.56128 -0.00000 0.00000 -0.00000 -0.00000 1.56128 A2 1.86094 -0.00000 0.00000 -0.00000 -0.00000 1.86094 A3 1.91584 -0.00000 0.00000 -0.00000 -0.00000 1.91584 A4 2.12337 0.00000 0.00000 0.00000 0.00000 2.12337 A5 2.24138 0.00000 0.00000 0.00000 0.00000 2.24138 A6 1.78269 0.00000 0.00000 0.00000 0.00000 1.78269 A7 1.78443 -0.00000 0.00000 -0.00000 -0.00000 1.78443 A8 1.95915 -0.00000 0.00000 0.00000 0.00000 1.95915 A9 2.01394 0.00000 0.00000 -0.00000 -0.00000 2.01394 A10 2.12032 0.00000 0.00000 0.00000 0.00000 2.12032 A11 2.14890 -0.00000 0.00000 -0.00000 -0.00000 2.14890 A12 1.92785 -0.00000 0.00000 -0.00000 -0.00000 1.92785 A13 2.13772 -0.00000 0.00000 -0.00000 -0.00000 2.13772 A14 2.21756 0.00000 0.00000 0.00000 0.00000 2.21756 A15 1.97336 -0.00000 0.00000 -0.00000 -0.00000 1.97336 A16 1.88252 0.00000 0.00000 0.00000 0.00000 1.88252 A17 1.88178 -0.00000 0.00000 -0.00000 -0.00000 1.88178 A18 1.92858 0.00000 0.00000 0.00000 0.00000 1.92858 A19 1.89594 0.00000 0.00000 0.00000 0.00000 1.89594 A20 1.90001 -0.00000 0.00000 -0.00000 -0.00000 1.90001 A21 1.91750 -0.00000 0.00000 0.00000 0.00000 1.91750 A22 1.92777 -0.00000 0.00000 0.00000 0.00000 1.92777 A23 1.86460 0.00000 0.00000 -0.00000 -0.00000 1.86460 A24 1.90196 0.00000 0.00000 0.00000 0.00000 1.90197 A25 1.93874 -0.00000 0.00000 -0.00000 -0.00000 1.93874 A26 1.91326 -0.00000 0.00000 0.00000 0.00000 1.91326 A27 1.93988 -0.00000 0.00000 -0.00000 -0.00000 1.93988 A28 1.91813 0.00000 0.00000 0.00000 0.00000 1.91813 A29 1.87935 0.00000 0.00000 -0.00000 -0.00000 1.87935 A30 1.91655 0.00000 0.00000 -0.00000 -0.00000 1.91655 A31 1.91307 -0.00000 0.00000 -0.00000 -0.00000 1.91307 A32 1.89601 -0.00000 0.00000 -0.00000 -0.00000 1.89601 A33 1.91589 -0.00000 0.00000 -0.00000 -0.00000 1.91589 A34 1.92905 0.00000 0.00000 0.00000 0.00000 1.92905 A35 1.92775 -0.00000 0.00000 -0.00000 -0.00000 1.92775 A36 1.89987 -0.00000 0.00000 0.00000 0.00000 1.89987 A37 1.89542 0.00000 0.00000 0.00000 0.00000 1.89543 A38 1.89522 -0.00000 0.00000 -0.00000 -0.00000 1.89522 A39 1.98525 0.00000 0.00000 -0.00000 -0.00000 1.98525 A40 2.14614 -0.00000 0.00000 -0.00000 -0.00000 2.14614 A41 2.15178 0.00000 0.00000 0.00000 0.00000 2.15178 A42 1.92914 -0.00000 0.00000 0.00000 0.00000 1.92914 A43 2.10859 0.00000 0.00000 -0.00000 -0.00000 2.10859 A44 2.24521 0.00000 0.00000 0.00000 0.00000 2.24521 A45 1.98991 0.00000 0.00000 -0.00000 -0.00000 1.98990 A46 2.08527 0.00000 0.00000 -0.00000 -0.00000 2.08527 A47 2.20796 -0.00000 0.00000 0.00000 0.00000 2.20796 A48 2.11620 0.00000 0.00000 0.00000 0.00000 2.11620 A49 2.09149 -0.00000 0.00000 0.00000 0.00000 2.09149 A50 2.07549 -0.00000 0.00000 -0.00000 -0.00000 2.07549 A51 2.10840 0.00000 0.00000 0.00000 0.00000 2.10841 A52 2.09659 -0.00000 0.00000 0.00000 0.00000 2.09659 A53 2.07806 0.00000 0.00000 -0.00000 -0.00000 2.07805 A54 2.09106 0.00000 0.00000 0.00000 0.00000 2.09106 A55 2.10181 -0.00000 0.00000 -0.00000 -0.00000 2.10181 A56 2.09028 -0.00000 0.00000 -0.00000 -0.00000 2.09028 A57 2.09400 0.00000 0.00000 -0.00000 -0.00000 2.09400 A58 2.09695 0.00000 0.00000 0.00000 0.00000 2.09695 A59 2.09223 -0.00000 0.00000 -0.00000 -0.00000 2.09222 A60 2.09169 0.00000 0.00000 0.00000 0.00000 2.09169 A61 2.09049 0.00000 0.00000 0.00000 0.00000 2.09049 A62 2.10100 -0.00000 0.00000 -0.00000 -0.00000 2.10100 A63 2.10747 -0.00000 0.00000 0.00000 0.00000 2.10747 A64 2.08015 0.00000 0.00000 0.00000 0.00000 2.08015 A65 2.09555 0.00000 0.00000 -0.00000 -0.00000 2.09555 A66 2.10181 -0.00000 0.00000 -0.00000 -0.00000 2.10180 A67 2.13590 0.00000 0.00000 0.00000 0.00000 2.13590 A68 2.04547 -0.00000 0.00000 -0.00000 -0.00000 2.04547 A69 2.08975 0.00000 0.00000 0.00000 0.00000 2.08975 A70 2.08893 -0.00000 0.00000 0.00000 0.00000 2.08893 A71 2.10449 -0.00000 0.00000 -0.00000 -0.00000 2.10449 A72 2.07042 -0.00000 0.00000 0.00000 0.00000 2.07042 A73 2.07429 -0.00000 0.00000 0.00000 0.00000 2.07429 A74 2.13847 0.00000 0.00000 -0.00000 -0.00000 2.13847 A75 2.06400 0.00000 0.00000 0.00000 0.00000 2.06400 A76 2.09697 0.00000 0.00000 0.00000 0.00000 2.09697 A77 2.12219 -0.00000 0.00000 -0.00000 -0.00000 2.12219 A78 2.07743 0.00000 0.00000 0.00000 0.00000 2.07743 A79 2.12314 -0.00000 0.00000 -0.00000 -0.00000 2.12314 A80 2.08261 -0.00000 0.00000 0.00000 0.00000 2.08261 A81 2.07537 0.00000 0.00000 0.00000 0.00000 2.07537 A82 2.05636 -0.00000 0.00000 -0.00000 -0.00000 2.05636 A83 2.15123 -0.00000 0.00000 -0.00000 -0.00000 2.15123 A84 3.14006 -0.00000 0.00000 -0.00000 -0.00000 3.14006 A85 3.14322 -0.00000 0.00000 -0.00000 -0.00000 3.14321 D1 -0.00011 -0.00000 0.00000 0.00000 0.00000 -0.00011 D2 3.13486 -0.00000 0.00000 -0.00001 -0.00001 3.13485 D3 0.00582 0.00000 0.00000 -0.00000 -0.00000 0.00582 D4 -3.11403 -0.00000 0.00000 -0.00001 -0.00001 -3.11403 D5 1.19293 0.00000 0.00000 -0.00001 -0.00001 1.19292 D6 -0.90578 -0.00000 0.00000 -0.00001 -0.00001 -0.90579 D7 -2.98556 0.00000 0.00000 -0.00001 -0.00001 -2.98557 D8 0.00637 0.00000 0.00000 0.00000 0.00000 0.00637 D9 3.07665 0.00000 0.00000 0.00000 0.00000 3.07666 D10 -0.00848 0.00000 0.00000 0.00000 0.00000 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D120 -0.00302 -0.00000 0.00000 -0.00000 -0.00000 -0.00302 D121 3.11986 -0.00000 0.00000 0.00000 0.00000 3.11986 D122 0.00151 0.00000 0.00000 0.00000 0.00000 0.00151 D123 -0.01739 -0.00000 0.00000 0.00000 0.00000 -0.01739 D124 -3.13574 -0.00000 0.00000 -0.00000 -0.00000 -3.13574 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000346 0.000006 NO RMS Displacement 0.000055 0.000004 NO Predicted change in Energy=-2.091128D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901162 8.086263 6.690729 2 9 0 -1.728362 11.014395 3.034135 3 9 0 2.309217 9.219927 -0.088464 4 8 0 1.183017 8.321549 4.465785 5 7 0 1.082120 11.276523 4.991510 6 7 0 2.353317 11.065644 5.388063 7 7 0 2.189140 12.999821 4.228909 8 7 0 -0.473194 7.322546 6.508633 9 7 0 3.562774 4.013032 12.045134 10 6 0 2.973070 12.125763 4.907893 11 6 0 1.006490 12.426888 4.299483 12 6 0 0.044197 10.308586 5.234527 13 6 0 0.064047 9.132849 4.228537 14 6 0 -1.251575 8.307425 4.386446 15 6 0 -1.243557 7.077591 3.477984 16 6 0 -1.419514 7.883124 5.814512 17 6 0 -2.169801 7.365877 8.062208 18 6 0 -0.873575 7.026025 7.791394 19 6 0 2.812873 4.526002 11.325772 20 6 0 0.072002 6.389153 8.713281 21 6 0 -0.186758 6.321704 10.085608 22 6 0 0.705699 5.710448 10.944433 23 6 0 1.886746 5.156843 10.440911 24 6 0 2.159091 5.225075 9.072429 25 6 0 1.257307 5.835992 8.221105 26 6 0 0.181197 9.636754 2.802572 27 6 0 1.215620 9.197564 1.983106 28 6 0 1.303572 9.659250 0.682828 29 6 0 0.394435 10.553035 0.148336 30 6 0 -0.638783 11.002670 0.958327 31 6 0 -0.723224 10.538862 2.255423 32 1 0 4.028646 12.277082 5.059652 33 1 0 0.081406 12.794391 3.887271 34 1 0 1.035043 7.887694 5.321168 35 1 0 -2.084299 8.956787 4.115803 36 1 0 -2.728262 7.215747 8.969665 37 1 0 -1.085776 6.764752 10.490629 38 1 0 0.501005 5.664346 12.004116 39 1 0 3.072657 4.797784 8.685261 40 1 0 1.460772 5.884286 7.161751 41 1 0 1.945474 8.504551 2.369594 42 1 0 0.500674 10.889585 -0.871970 43 1 0 -1.373823 11.708001 0.599939 44 1 0 -0.910506 10.826679 5.195706 45 1 0 0.187965 9.910929 6.236565 46 1 0 -0.384003 6.452767 3.711905 47 1 0 -2.151537 6.493609 3.618081 48 1 0 -1.181218 7.376843 2.433266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829088 0.000000 3 F 8.625005 5.410433 0.000000 4 O 4.656851 4.216297 4.776671 0.000000 5 N 5.378814 3.434943 5.616181 3.003071 0.000000 6 N 6.179256 4.712081 5.779357 3.122540 1.348208 7 N 7.490980 4.551507 5.739488 4.791097 2.185591 8 N 2.551755 5.222770 7.406993 2.813231 4.511606 9 N 9.329702 12.578287 13.263007 9.037317 10.424277 10 C 7.348651 5.181657 5.817918 4.227505 2.074583 11 C 6.311008 3.328010 5.588897 4.112496 1.344605 12 C 3.966659 2.912362 5.886402 2.415821 1.439876 13 C 3.993770 2.859989 4.866710 1.402351 2.492777 14 C 2.842493 3.063292 5.791090 2.435926 3.824628 15 C 3.753240 3.991299 5.470956 2.900249 5.032948 16 C 1.733293 4.198898 7.108840 2.963857 4.295423 17 C 1.713126 6.228006 9.483277 5.008888 5.941155 18 C 2.539031 6.266519 8.776989 4.119179 5.452598 19 C 8.173694 11.466180 12.351979 8.007623 9.417426 20 C 3.976256 7.542339 9.512578 4.796847 6.225616 21 C 4.691147 8.609365 10.869284 6.120301 7.218734 22 C 6.062009 9.830022 11.688137 7.001327 8.158442 23 C 6.750514 10.111392 11.294019 6.797995 8.233704 24 C 6.282122 9.224397 9.995166 5.635782 7.377925 25 C 4.969772 7.914211 9.033630 4.503992 6.329325 26 C 5.198338 2.365994 3.613904 2.345140 2.879576 27 C 6.351739 3.615600 2.342618 2.632899 3.659288 28 C 7.499931 4.069114 1.341349 4.014317 4.607533 29 C 7.729736 3.612056 2.345132 4.923591 4.944965 30 C 6.817933 2.344418 3.600646 4.775942 4.393526 31 C 5.516393 1.357507 4.053282 3.665505 3.359998 32 H 8.261091 6.232194 6.229425 4.908821 3.112520 33 H 6.238714 2.677963 5.791926 4.642686 2.127133 34 H 4.172390 4.758486 5.715111 0.970468 3.405151 35 H 2.838190 2.351690 6.086714 3.346844 4.021721 36 H 2.445658 7.117587 10.556639 6.066782 6.843583 37 H 4.413759 8.606491 11.378536 6.623428 7.436139 38 H 6.758144 10.679590 12.733510 8.021989 9.000604 39 H 7.104842 9.676325 9.854768 5.813058 7.718814 40 H 4.908873 7.316133 8.025707 3.644946 5.824907 41 H 6.506693 4.498666 2.585753 2.238045 3.911988 42 H 8.753600 4.499093 2.583111 5.962551 5.904930 43 H 7.248963 2.555797 4.497688 5.740231 5.050121 44 H 3.702389 2.318731 6.393022 3.345340 2.052953 45 H 3.616404 3.891722 6.706951 2.579132 2.052930 46 H 4.228214 4.803657 5.417879 2.552691 5.201493 47 H 3.541137 4.577944 6.408558 3.896052 5.934569 48 H 4.646232 3.727223 4.683932 3.257792 5.184092 6 7 8 9 10 6 N 0.000000 7 N 2.260892 0.000000 8 N 4.822408 6.672076 0.000000 9 N 9.773368 11.989271 7.608861 0.000000 10 C 1.318526 1.356297 6.124540 10.821477 0.000000 11 C 2.202711 1.316014 5.755355 11.718476 2.080451 12 C 2.434902 3.585358 3.287472 9.919614 3.462243 13 C 3.212624 4.412425 2.960517 9.977615 4.228650 14 C 4.648253 5.820818 2.465672 10.013754 5.718326 15 C 5.700041 6.886225 3.136606 10.290209 6.731169 16 C 4.954245 6.458878 1.300604 8.866874 6.173876 17 C 6.426346 8.089244 2.300858 7.743881 7.684747 18 C 5.701522 7.599852 1.376120 6.844971 7.008466 19 C 8.845026 11.070687 6.467126 1.158867 9.948427 20 C 6.175033 8.263945 2.455389 5.378911 7.470333 21 C 7.143100 9.194730 3.725384 4.819616 8.395258 22 C 7.890882 10.021668 4.864666 3.500805 9.095992 23 C 7.788638 10.009631 5.071726 2.586678 8.964387 24 C 6.908293 9.160090 4.231000 3.503762 8.100951 25 C 6.047861 8.253871 2.852550 4.823024 7.313169 26 C 3.666688 4.168512 4.417994 11.335178 4.292098 27 C 4.046951 4.522005 5.181522 11.559970 4.496372 28 C 5.021868 4.951599 6.523579 12.887427 5.169341 29 C 5.617359 5.085154 7.186251 13.940725 5.637039 30 C 5.345951 4.762611 6.661578 13.763190 5.468628 31 C 4.422221 4.293347 5.338258 12.521768 4.818345 32 H 2.093362 2.143891 6.849345 10.830906 1.077111 33 H 3.225294 2.145101 6.092635 12.481303 3.138543 34 H 3.441176 5.353393 2.001060 8.161748 4.678459 35 H 5.075269 5.883977 3.315424 10.918078 6.020531 36 H 7.312456 8.950481 3.339673 7.700196 8.550523 37 H 7.507411 9.423922 4.067271 5.621162 8.739658 38 H 8.739407 10.821868 5.822287 3.478930 9.910469 39 H 7.118640 9.376198 4.866744 3.484938 8.244860 40 H 5.548790 7.730648 2.497074 5.636261 6.806097 41 H 3.979534 4.870715 4.937482 10.789137 4.540054 42 H 6.530796 5.772605 8.255027 14.950418 6.406847 43 H 6.101666 5.247182 7.413232 14.648380 6.134205 44 H 3.278208 3.907051 3.767487 10.646627 4.105195 45 H 2.596550 4.192450 2.685308 8.939463 3.798377 46 H 5.619703 7.053529 2.930215 9.537928 6.699494 47 H 6.658082 7.845086 3.443728 10.479592 7.723107 48 H 5.901780 6.797170 4.136769 11.234264 6.777472 11 12 13 14 15 11 C 0.000000 12 C 2.507493 0.000000 13 C 3.426941 1.547503 0.000000 14 C 4.698553 2.530397 1.561129 0.000000 15 C 5.861105 3.896547 2.548969 1.529006 0.000000 16 C 5.369041 2.891660 2.505610 1.499202 2.477743 17 C 7.061215 4.642962 4.775908 3.903956 4.685738 18 C 6.700553 4.260878 4.244030 3.657668 4.329556 19 C 10.726404 8.843478 8.896619 8.886683 9.195271 20 C 7.537183 5.240654 5.257458 4.914583 5.441781 21 C 8.495667 6.283435 6.501594 6.128407 6.734158 22 C 9.452852 7.360944 7.564907 7.320001 7.836871 23 C 9.557486 7.552607 7.597661 7.512108 7.872129 24 C 8.716399 6.711508 6.566825 6.564446 6.804971 25 C 7.673457 5.513201 5.313543 5.206446 5.503916 26 C 3.272109 2.526763 1.516911 2.515673 3.005897 27 C 3.979682 3.630198 2.524335 3.557449 3.574422 28 C 4.563800 4.767141 3.792832 4.698191 4.578835 29 C 4.595427 5.104092 4.332911 5.070867 5.084121 30 C 3.987310 4.385670 3.832032 4.403619 4.703261 31 C 3.276391 3.084967 2.547518 3.130452 3.707533 32 H 3.119892 4.447628 5.127865 6.640190 7.571823 33 H 1.077384 2.827669 3.677452 4.707322 5.882589 34 H 4.652842 2.617251 1.920179 2.505694 3.040660 35 H 4.650624 2.758513 2.158494 1.090114 2.155236 36 H 7.931895 5.586003 5.826711 4.937434 5.690519 37 H 8.646829 6.439116 6.792921 6.298284 7.021393 38 H 10.263959 8.222224 8.525320 8.251442 8.816784 39 H 9.039210 7.172731 6.907019 7.035366 7.137434 40 H 7.155738 5.029444 4.594317 4.575013 4.723083 41 H 4.471117 3.882941 2.718491 3.785192 3.665332 42 H 5.418770 6.151035 5.412202 6.114644 6.041170 43 H 4.457500 5.044655 4.676067 5.090825 5.453514 44 H 2.653066 1.086915 2.180420 2.667934 4.137288 45 H 3.279073 1.087603 2.157068 2.840149 4.205572 46 H 6.161886 4.167622 2.765953 2.155793 1.088097 47 H 6.755830 4.689157 3.499580 2.165697 1.088619 48 H 5.811349 4.236014 2.803076 2.164681 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.425409 0.000000 18 C 2.222775 1.367128 0.000000 19 C 7.717341 6.598695 5.686110 0.000000 20 C 3.586005 2.530527 1.466151 4.220048 0.000000 21 C 4.711686 3.019421 2.496238 3.709493 1.398137 22 C 5.962646 4.395017 3.763843 2.447143 2.416661 23 C 6.306150 5.195540 4.258305 1.427813 2.792237 24 C 5.521381 4.933851 3.752537 2.448201 2.416610 25 C 4.140991 3.756443 2.478203 3.711444 1.397559 26 C 3.835267 6.192563 5.728594 10.280585 6.745022 27 C 4.832323 7.195250 6.543433 10.566934 7.381754 28 C 6.074867 8.472256 7.887050 11.912199 8.757767 29 C 6.521072 8.908571 8.512578 12.927066 9.528912 30 C 5.824400 8.126216 7.909465 12.702167 9.051467 31 C 4.494984 6.773416 6.558171 11.442451 7.717280 32 H 7.039825 8.459079 7.685557 10.040996 7.979458 33 H 5.485213 7.208800 7.030520 11.452443 8.019821 34 H 2.503649 4.249307 3.238412 7.107525 3.831384 35 H 2.116673 4.255868 4.324773 9.777412 5.690271 36 H 3.480403 1.076056 2.205488 6.594705 2.930950 37 H 4.819565 2.726480 2.720141 4.572628 2.154180 38 H 6.850005 5.056387 4.635803 2.664716 3.396908 39 H 6.159555 5.870832 4.619178 2.667142 3.396641 40 H 3.755856 4.023307 2.673798 4.583905 2.142620 41 H 4.855592 7.116032 6.287209 9.838412 6.944579 42 H 7.578586 9.968324 9.584859 13.950854 10.597862 43 H 6.467113 8.670241 8.595823 13.570299 9.808510 44 H 3.050660 4.666883 4.602600 9.546716 5.747198 45 H 2.621853 3.920373 3.444856 7.860509 4.307026 46 H 2.745753 4.790405 4.148559 8.479588 5.022525 47 H 2.700170 4.528957 4.396953 9.376852 5.560226 48 H 3.427233 5.715103 5.378406 10.156609 6.479559 21 22 23 24 25 21 C 0.000000 22 C 1.381194 0.000000 23 C 2.404696 1.398172 0.000000 24 C 2.780672 2.419160 1.396986 0.000000 25 C 2.407823 2.781465 2.405197 1.382456 0.000000 26 C 8.010466 9.054330 9.017911 7.917454 6.705543 27 C 8.711359 9.629402 9.397462 8.181032 7.086221 28 C 10.088240 11.011405 10.762525 9.527813 8.452519 29 C 10.816253 11.836522 11.716782 10.542324 9.389603 30 C 10.267572 11.381457 11.422407 10.346368 9.112500 31 C 8.909771 10.042625 10.138061 9.111292 7.850405 32 H 8.859819 9.423020 9.178425 8.326368 7.691733 33 H 8.965878 10.018759 10.224558 9.407294 8.281556 34 H 5.161881 6.039038 5.864700 4.735501 3.559286 35 H 6.795800 8.059342 8.379485 7.516659 6.144851 36 H 2.916141 4.237656 5.263264 5.278215 4.283553 37 H 1.081002 2.127646 3.379901 3.861484 3.391662 38 H 2.141450 1.080256 2.149756 3.396616 3.861687 39 H 3.860971 3.396955 2.148863 1.080315 2.142152 40 H 3.384470 3.861223 3.385782 2.138433 1.079797 41 H 8.297476 9.103402 8.738235 7.465158 6.467996 42 H 11.891451 12.903212 12.758009 11.564085 10.430499 43 H 10.972659 12.136870 12.263511 11.238011 9.974242 44 H 6.688030 7.863575 8.214854 7.471905 6.225705 45 H 5.276181 6.330570 6.569910 5.821056 4.656931 46 H 6.378102 7.351732 7.219089 6.058859 4.838099 47 H 6.761570 7.902695 8.040254 7.066867 5.765459 48 H 7.788492 8.875658 8.857944 7.737328 6.466816 26 27 28 29 30 26 C 0.000000 27 C 1.390843 0.000000 28 C 2.398656 1.382612 0.000000 29 C 2.816027 2.424465 1.382412 0.000000 30 C 2.437075 2.783414 2.377692 1.387730 0.000000 31 C 1.389658 2.373258 2.711950 2.385199 1.380110 32 H 5.183494 5.182826 5.782359 6.348295 6.342704 33 H 3.340240 4.224861 4.646639 4.370503 3.508226 34 H 3.183016 3.590407 4.972396 5.854282 5.615973 35 H 2.705439 3.936474 4.874058 4.942967 4.030484 36 H 7.235970 8.264006 9.534048 9.935017 9.104298 37 H 8.304206 9.142918 10.501432 11.113287 10.441482 38 H 10.027498 10.649645 12.032246 12.824592 12.320969 39 H 8.147528 8.229552 9.529033 10.638368 10.582103 40 H 5.892433 6.152745 7.500101 8.492484 8.311946 41 H 2.140567 1.078112 2.142557 3.396468 3.861432 42 H 3.895370 3.394929 2.139103 1.079619 2.158967 43 H 3.399962 3.862727 3.372343 2.159775 1.079916 44 H 2.887010 4.182730 5.160534 5.220507 4.249728 45 H 3.444928 4.433608 5.670267 6.125476 5.453000 46 H 3.359183 3.616828 4.722790 5.487912 5.324351 47 H 3.998257 4.617603 5.529446 5.916083 5.449252 48 H 2.664536 3.043435 3.800999 4.218030 3.951746 31 32 33 34 35 31 C 0.000000 32 H 5.784928 0.000000 33 H 2.897891 4.150035 0.000000 34 H 4.418030 5.319472 5.200112 0.000000 35 H 2.795800 7.020207 4.412449 3.510863 0.000000 36 H 7.755277 9.303823 8.052716 5.284459 5.196719 37 H 9.066090 9.275700 9.017938 5.699316 6.814725 38 H 10.967984 10.217539 10.811881 7.063304 8.930254 39 H 9.418679 8.366532 9.793570 5.001653 8.048071 40 H 7.106826 7.202822 7.770098 2.753658 5.593352 41 H 3.357589 5.080158 4.917399 3.149792 4.415069 42 H 3.376613 7.039593 5.143389 6.903033 5.941016 43 H 2.128566 7.028483 3.755594 6.533559 4.520537 44 H 2.960267 5.149505 2.562769 3.526831 2.457737 45 H 4.132077 4.662042 3.720872 2.376757 3.251338 46 H 4.351158 7.430380 6.361097 2.581170 3.053565 47 H 4.501220 8.586115 6.690169 3.872761 2.513861 48 H 3.199960 7.619247 5.749624 3.675971 2.478449 36 37 38 39 40 36 H 0.000000 37 H 2.283525 0.000000 38 H 4.694986 2.453448 0.000000 39 H 6.291112 4.941749 4.287088 0.000000 40 H 4.752825 4.282705 4.941461 2.469766 0.000000 41 H 8.189369 8.841187 10.147772 7.409340 5.483201 42 H 10.990036 12.191789 13.895924 11.621781 9.513962 43 H 9.595163 11.060942 13.042086 11.527997 9.219976 44 H 5.530445 6.675791 8.660051 8.024348 5.823705 45 H 4.820604 5.442234 7.169108 6.360960 4.323178 46 H 5.807042 6.822091 8.376492 6.278674 3.953202 47 H 5.430797 6.959978 8.834549 7.472908 5.096828 48 H 6.718914 8.081143 9.867304 7.989646 5.618399 41 42 43 44 45 41 H 0.000000 42 H 4.275928 0.000000 43 H 4.940800 2.519933 0.000000 44 H 4.640669 6.229934 4.702390 0.000000 45 H 4.474394 7.182397 6.118840 1.768791 0.000000 46 H 3.382023 6.440490 6.187209 4.648653 4.319716 47 H 4.731608 6.820512 6.074858 4.775412 4.899777 48 H 3.324452 5.108101 4.707134 4.427835 4.770884 46 47 48 46 H 0.000000 47 H 1.770494 0.000000 48 H 1.767593 1.767883 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393419 0.0703520 0.0656438 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.7054569149 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.6656343719 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65150.chk" B after Tr= -0.000019 -0.000020 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= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1270 227. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2777 1531. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54787844 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 -0.000000315 0.000000596 -0.000000575 2 9 0.000000994 0.000001032 0.000000275 3 9 0.000001036 0.000000752 0.000000432 4 8 0.000000164 -0.000000077 0.000000188 5 7 0.000000663 0.000000103 0.000000644 6 7 0.000000762 -0.000000425 0.000001105 7 7 0.000001180 -0.000000084 0.000001419 8 7 -0.000000509 -0.000000041 -0.000000309 9 7 -0.000002098 -0.000002332 -0.000000511 10 6 0.000001040 -0.000000705 0.000000997 11 6 0.000000985 -0.000000065 0.000000919 12 6 0.000000467 0.000000005 0.000000316 13 6 0.000000260 0.000000562 0.000000122 14 6 0.000000201 0.000000631 -0.000000333 15 6 -0.000000067 0.000000855 -0.000000498 16 6 -0.000000250 0.000000288 -0.000000429 17 6 -0.000000579 0.000000005 -0.000000652 18 6 -0.000000675 -0.000000255 -0.000000499 19 6 -0.000001928 -0.000001836 -0.000000612 20 6 -0.000001034 -0.000000641 -0.000000561 21 6 -0.000001209 -0.000000886 -0.000000638 22 6 -0.000001435 -0.000001346 -0.000000621 23 6 -0.000001599 -0.000001516 -0.000000502 24 6 -0.000001485 -0.000001230 -0.000000491 25 6 -0.000001059 -0.000000921 -0.000000403 26 6 0.000000742 0.000000591 0.000000170 27 6 0.000000700 0.000000524 0.000000320 28 6 0.000000880 0.000000909 0.000000395 29 6 0.000001376 0.000001152 0.000000454 30 6 0.000001296 0.000001222 0.000000466 31 6 0.000000943 0.000001026 0.000000244 32 1 0.000001032 -0.000000812 0.000001426 33 1 0.000001392 0.000000447 0.000000930 34 1 -0.000000124 -0.000000126 -0.000000104 35 1 0.000000279 0.000000904 -0.000000266 36 1 -0.000000842 -0.000000078 -0.000000715 37 1 -0.000001210 -0.000000733 -0.000000608 38 1 -0.000001691 -0.000001503 -0.000000617 39 1 -0.000001431 -0.000001413 -0.000000412 40 1 -0.000000929 -0.000000669 -0.000000413 41 1 0.000000447 0.000000332 0.000000253 42 1 0.000001544 0.000001383 0.000000568 43 1 0.000001504 0.000001523 0.000000473 44 1 0.000000636 0.000000358 0.000000305 45 1 0.000000223 -0.000000146 0.000000277 46 1 -0.000000260 0.000000572 -0.000000591 47 1 -0.000000232 0.000001037 -0.000000833 48 1 0.000000214 0.000001033 -0.000000504 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002332 RMS 0.000000861 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 0.000000049 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 18 108 DE= 1.55D-11 DEPred=-2.09D-11 R=-7.39D-01 Trust test=-7.39D-01 RLast= 1.55D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 0 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00167 0.00220 0.00292 0.00358 0.00684 Eigenvalues --- 0.00858 0.01138 0.01374 0.01698 0.01768 Eigenvalues --- 0.01837 0.01872 0.01942 0.02113 0.02126 Eigenvalues --- 0.02183 0.02193 0.02221 0.02230 0.02236 Eigenvalues --- 0.02246 0.02257 0.02267 0.02281 0.02294 Eigenvalues --- 0.02310 0.02318 0.02319 0.02335 0.02398 Eigenvalues --- 0.02503 0.02589 0.02658 0.03758 0.04560 Eigenvalues --- 0.04849 0.05006 0.05387 0.05444 0.05590 Eigenvalues --- 0.05706 0.06012 0.06430 0.06736 0.07225 Eigenvalues --- 0.07619 0.08065 0.08297 0.09522 0.12793 Eigenvalues --- 0.15226 0.15530 0.15881 0.15919 0.15996 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16021 Eigenvalues --- 0.16032 0.16138 0.16222 0.16694 0.17165 Eigenvalues --- 0.19019 0.19608 0.20964 0.22060 0.22178 Eigenvalues --- 0.22705 0.23000 0.23066 0.23785 0.24080 Eigenvalues --- 0.24487 0.24645 0.24887 0.25002 0.25007 Eigenvalues --- 0.25609 0.25725 0.25986 0.26406 0.27410 Eigenvalues --- 0.29694 0.29808 0.30578 0.30960 0.32504 Eigenvalues --- 0.33756 0.34298 0.34794 0.34985 0.35046 Eigenvalues --- 0.35134 0.35315 0.35515 0.35890 0.35954 Eigenvalues --- 0.35991 0.36017 0.36035 0.36074 0.36176 Eigenvalues --- 0.36503 0.36567 0.36637 0.37334 0.38239 Eigenvalues --- 0.39206 0.41297 0.41630 0.42914 0.43105 Eigenvalues --- 0.43438 0.44244 0.46139 0.46470 0.47185 Eigenvalues --- 0.47265 0.47530 0.47981 0.48332 0.48582 Eigenvalues --- 0.48840 0.49975 0.51037 0.52333 0.52791 Eigenvalues --- 0.53037 0.53696 0.54919 0.56157 0.60887 Eigenvalues --- 0.64588 0.68160 1.29304 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 108 107 106 105 104 103 102 101 100 99 RFO step: Lambda=-5.05071847D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.66861952D-03 Quartic linear search produced a step of -0.66352. Iteration 1 RMS(Cart)= 0.00003635 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27545 0.00000 -0.00000 0.00000 -0.00000 3.27545 R2 3.23734 0.00000 0.00000 -0.00000 0.00000 3.23734 R3 2.56532 -0.00000 -0.00000 0.00000 -0.00000 2.56532 R4 2.53478 0.00000 0.00000 0.00000 0.00000 2.53478 R5 2.65006 0.00000 0.00000 0.00000 0.00000 2.65006 R6 1.83392 -0.00000 -0.00000 -0.00000 -0.00000 1.83392 R7 2.54774 0.00000 0.00000 -0.00000 0.00000 2.54775 R8 2.54093 -0.00000 -0.00000 0.00000 -0.00000 2.54093 R9 2.72097 -0.00000 -0.00000 0.00000 -0.00000 2.72097 R10 2.49165 -0.00000 0.00000 -0.00000 -0.00000 2.49165 R11 2.56303 0.00000 0.00000 -0.00000 -0.00000 2.56303 R12 2.48691 -0.00000 -0.00000 0.00000 0.00000 2.48691 R13 2.45779 -0.00000 0.00000 -0.00000 0.00000 2.45779 R14 2.60049 -0.00000 -0.00000 -0.00000 -0.00000 2.60049 R15 2.18994 0.00000 0.00000 -0.00000 -0.00000 2.18994 R16 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R17 2.03596 -0.00000 -0.00000 0.00000 -0.00000 2.03596 R18 2.92436 -0.00000 -0.00000 -0.00000 -0.00000 2.92436 R19 2.05397 -0.00000 -0.00000 0.00000 0.00000 2.05397 R20 2.05527 -0.00000 0.00000 -0.00000 0.00000 2.05527 R21 2.95011 0.00000 0.00000 -0.00000 0.00000 2.95011 R22 2.86655 -0.00000 -0.00000 -0.00000 -0.00000 2.86655 R23 2.88940 -0.00000 -0.00000 -0.00000 -0.00000 2.88940 R24 2.83308 0.00000 -0.00000 0.00000 -0.00000 2.83308 R25 2.06002 0.00000 -0.00000 0.00000 -0.00000 2.06002 R26 2.05621 -0.00000 -0.00000 -0.00000 -0.00000 2.05621 R27 2.05719 0.00000 -0.00000 0.00000 -0.00000 2.05719 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58350 -0.00000 -0.00000 0.00000 -0.00000 2.58350 R30 2.03345 0.00000 0.00000 0.00000 0.00000 2.03345 R31 2.77062 -0.00000 -0.00000 0.00000 -0.00000 2.77062 R32 2.69818 -0.00000 -0.00000 0.00000 0.00000 2.69818 R33 2.64210 -0.00000 -0.00000 0.00000 -0.00000 2.64210 R34 2.64100 -0.00000 -0.00000 0.00000 -0.00000 2.64100 R35 2.61008 -0.00000 0.00000 -0.00000 0.00000 2.61008 R36 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 R37 2.64216 -0.00000 -0.00000 -0.00000 -0.00000 2.64216 R38 2.04139 0.00000 0.00000 -0.00000 0.00000 2.04139 R39 2.63992 -0.00000 0.00000 0.00000 0.00000 2.63992 R40 2.61246 -0.00000 -0.00000 0.00000 -0.00000 2.61246 R41 2.04150 -0.00000 -0.00000 0.00000 0.00000 2.04150 R42 2.04052 -0.00000 0.00000 0.00000 0.00000 2.04052 R43 2.62831 -0.00000 -0.00000 0.00000 -0.00000 2.62831 R44 2.62607 -0.00000 0.00000 0.00000 0.00000 2.62607 R45 2.61276 0.00000 0.00000 -0.00000 0.00000 2.61276 R46 2.03734 -0.00000 -0.00000 -0.00000 -0.00000 2.03734 R47 2.61238 -0.00000 -0.00000 -0.00000 -0.00000 2.61238 R48 2.62243 0.00000 0.00000 0.00000 0.00000 2.62243 R49 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60803 -0.00000 -0.00000 0.00000 -0.00000 2.60803 R51 2.04074 0.00000 0.00000 0.00000 0.00000 2.04075 A1 1.56128 -0.00000 0.00000 -0.00000 0.00000 1.56128 A2 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000228 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-2.914635D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901149 8.086284 6.690734 2 9 0 -1.728370 11.014381 3.034128 3 9 0 2.309235 9.219945 -0.088455 4 8 0 1.183025 8.321561 4.465791 5 7 0 1.082102 11.276535 4.991513 6 7 0 2.353299 11.065668 5.388072 7 7 0 2.189110 12.999839 4.228910 8 7 0 -0.473191 7.322537 6.508629 9 7 0 3.562757 4.012993 12.045126 10 6 0 2.973045 12.125790 4.907899 11 6 0 1.006464 12.426897 4.299481 12 6 0 0.044186 10.308589 5.234527 13 6 0 0.064049 9.132851 4.228538 14 6 0 -1.251567 8.307417 4.386443 15 6 0 -1.243533 7.077579 3.477986 16 6 0 -1.419508 7.883121 5.814510 17 6 0 -2.169789 7.365898 8.062213 18 6 0 -0.873569 7.026030 7.791394 19 6 0 2.812861 4.525973 11.325766 20 6 0 0.072006 6.389152 8.713280 21 6 0 -0.186727 6.321757 10.085615 22 6 0 0.705726 5.710491 10.944439 23 6 0 1.886739 5.156823 10.440906 24 6 0 2.159056 5.225003 9.072416 25 6 0 1.257277 5.835929 8.221094 26 6 0 0.181201 9.636756 2.802573 27 6 0 1.215630 9.197574 1.983111 28 6 0 1.303583 9.659260 0.682832 29 6 0 0.394441 10.553037 0.148337 30 6 0 -0.638784 11.002663 0.958324 31 6 0 -0.723226 10.538856 2.255419 32 1 0 4.028619 12.277119 5.059662 33 1 0 0.081379 12.794391 3.887265 34 1 0 1.035049 7.887700 5.321171 35 1 0 -2.084295 8.956772 4.115793 36 1 0 -2.728246 7.215776 8.969674 37 1 0 -1.085716 6.764856 10.490641 38 1 0 0.501054 5.664432 12.004128 39 1 0 3.072597 4.797663 8.685242 40 1 0 1.460720 5.884183 7.161733 41 1 0 1.945489 8.504568 2.369603 42 1 0 0.500681 10.889587 -0.871969 43 1 0 -1.373829 11.707988 0.599933 44 1 0 -0.910521 10.826673 5.195703 45 1 0 0.187955 9.910934 6.236566 46 1 0 -0.383979 6.452760 3.711919 47 1 0 -2.151513 6.493594 3.618075 48 1 0 -1.181183 7.376828 2.433268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829071 0.000000 3 F 8.625004 5.410432 0.000000 4 O 4.656845 4.216297 4.776672 0.000000 5 N 5.378786 3.434943 5.616181 3.003072 0.000000 6 N 6.179229 4.712081 5.779358 3.122542 1.348209 7 N 7.490950 4.551505 5.739484 4.791097 2.185591 8 N 2.551755 5.222771 7.406994 2.813234 4.511615 9 N 9.329700 12.578296 13.263011 9.037323 10.424305 10 C 7.348623 5.181656 5.817915 4.227505 2.074583 11 C 6.310978 3.328009 5.588894 4.112495 1.344604 12 C 3.966633 2.912362 5.886402 2.415820 1.439876 13 C 3.993760 2.859989 4.866710 1.402351 2.492777 14 C 2.842495 3.063291 5.791091 2.435926 3.824628 15 C 3.753255 3.991301 5.470959 2.900247 5.032948 16 C 1.733293 4.198893 7.108841 2.963857 4.295420 17 C 1.713126 6.227994 9.483276 5.008882 5.941133 18 C 2.539030 6.266515 8.776988 4.119176 5.452593 19 C 8.173692 11.466188 12.351981 8.007628 9.417450 20 C 3.976255 7.542338 9.512577 4.796846 6.225621 21 C 4.691147 8.609347 10.869269 6.120282 7.218700 22 C 6.062009 9.830009 11.688124 7.001313 8.158421 23 C 6.750512 10.111397 11.294021 6.797998 8.233723 24 C 6.282119 9.224419 9.995182 5.635805 7.377983 25 C 4.969770 7.914232 9.033647 4.504018 6.329382 26 C 5.198330 2.365994 3.613904 2.345141 2.879576 27 C 6.351736 3.615600 2.342618 2.632899 3.659288 28 C 7.499927 4.069114 1.341349 4.014318 4.607533 29 C 7.729730 3.612056 2.345132 4.923592 4.944965 30 C 6.817924 2.344418 3.600646 4.775942 4.393525 31 C 5.516382 1.357507 4.053282 3.665506 3.359998 32 H 8.261064 6.232193 6.229423 4.908821 3.112520 33 H 6.238685 2.677961 5.791922 4.642685 2.127133 34 H 4.172385 4.758486 5.715110 0.970468 3.405157 35 H 2.838189 2.351688 6.086712 3.346844 4.021722 36 H 2.445659 7.117574 10.556638 6.066775 6.843557 37 H 4.413759 8.606454 11.378508 6.623393 7.436067 38 H 6.758144 10.679569 12.733489 8.021966 9.000560 39 H 7.104839 9.676360 9.854798 5.813097 7.718904 40 H 4.908869 7.316170 8.025741 3.645001 5.825004 41 H 6.506692 4.498666 2.585754 2.238046 3.911988 42 H 8.753595 4.499093 2.583111 5.962552 5.904929 43 H 7.248952 2.555797 4.497688 5.740231 5.050121 44 H 3.702357 2.318732 6.393022 3.345339 2.052953 45 H 3.616376 3.891722 6.706950 2.579131 2.052930 46 H 4.228225 4.803662 5.417892 2.552693 5.201495 47 H 3.541165 4.577942 6.408559 3.896053 5.934569 48 H 4.646249 3.727229 4.683928 3.257783 5.184090 6 7 8 9 10 6 N 0.000000 7 N 2.260892 0.000000 8 N 4.822418 6.672085 0.000000 9 N 9.773401 11.989309 7.608860 0.000000 10 C 1.318526 1.356297 6.124550 10.821517 0.000000 11 C 2.202711 1.316014 5.755362 11.718507 2.080451 12 C 2.434902 3.585358 3.287479 9.919633 3.462243 13 C 3.212625 4.412423 2.960520 9.977623 4.228649 14 C 4.648254 5.820816 2.465670 10.013752 5.718325 15 C 5.700042 6.886224 3.136595 10.290189 6.731168 16 C 4.954243 6.458874 1.300605 8.866873 6.173873 17 C 6.426324 8.089221 2.300859 7.743878 7.684725 18 C 5.701518 7.599848 1.376120 6.844970 7.008462 19 C 8.845056 11.070720 6.467126 1.158867 9.948462 20 C 6.175040 8.263952 2.455389 5.378910 7.470340 21 C 7.143062 9.194693 3.725380 4.819616 8.395219 22 C 7.890857 10.021644 4.864663 3.500805 9.095967 23 C 7.788662 10.009656 5.071725 2.586678 8.964414 24 C 6.908364 9.160160 4.231002 3.503762 8.101027 25 C 6.047929 8.253936 2.852553 4.823023 7.313240 26 C 3.666689 4.168509 4.417996 11.335185 4.292096 27 C 4.046952 4.522001 5.181523 11.559975 4.496370 28 C 5.021869 4.951595 6.523580 12.887432 5.169339 29 C 5.617360 5.085150 7.186252 13.940731 5.637037 30 C 5.345952 4.762608 6.661579 13.763198 5.468626 31 C 4.422222 4.293345 5.338259 12.521776 4.818344 32 H 2.093362 2.143891 6.849356 10.830951 1.077111 33 H 3.225294 2.145101 6.092642 12.481331 3.138543 34 H 3.441183 5.353397 2.001062 8.161753 4.678465 35 H 5.075271 5.883976 3.315425 10.918079 6.020531 36 H 7.312430 8.950453 3.339673 7.700191 8.550495 37 H 7.507331 9.423841 4.067262 5.621163 8.739575 38 H 8.739357 10.821818 5.822283 3.478930 9.910416 39 H 7.118750 9.376307 4.866748 3.484937 8.244978 40 H 5.548906 7.730755 2.497082 5.636261 6.806215 41 H 3.979535 4.870712 4.937484 10.789140 4.540052 42 H 6.530796 5.772601 8.255028 14.950424 6.406844 43 H 6.101666 5.247179 7.413232 14.648388 6.134203 44 H 3.278208 3.907052 3.767493 10.646645 4.105195 45 H 2.596549 4.192450 2.685317 8.939484 3.798378 46 H 5.619706 7.053532 2.930197 9.537900 6.699497 47 H 6.658083 7.845084 3.443721 10.479573 7.723107 48 H 5.901777 6.797166 4.136758 11.234241 6.777467 11 12 13 14 15 11 C 0.000000 12 C 2.507492 0.000000 13 C 3.426939 1.547503 0.000000 14 C 4.698551 2.530397 1.561129 0.000000 15 C 5.861104 3.896547 2.548969 1.529006 0.000000 16 C 5.369036 2.891656 2.505609 1.499202 2.477742 17 C 7.061192 4.642943 4.775900 3.903956 4.685746 18 C 6.700548 4.260873 4.244028 3.657667 4.329552 19 C 10.726432 8.843494 8.896625 8.886681 9.195253 20 C 7.537188 5.240657 5.257458 4.914581 5.441772 21 C 8.495633 6.283407 6.501577 6.128401 6.734157 22 C 9.452831 7.360926 7.564894 7.319995 7.836865 23 C 9.557507 7.552620 7.597666 7.512106 7.872113 24 C 8.716458 6.711551 6.566848 6.564448 6.804947 25 C 7.673513 5.513244 5.313567 5.206448 5.503891 26 C 3.272107 2.526763 1.516911 2.515673 3.005900 27 C 3.979679 3.630198 2.524335 3.557449 3.574424 28 C 4.563797 4.767141 3.792832 4.698192 4.578838 29 C 4.595424 5.104092 4.332911 5.070867 5.084125 30 C 3.987307 4.385670 3.832032 4.403618 4.703265 31 C 3.276388 3.084968 2.547518 3.130451 3.707536 32 H 3.119893 4.447628 5.127865 6.640190 7.571823 33 H 1.077384 2.827669 3.677450 4.707320 5.882588 34 H 4.652846 2.617254 1.920180 2.505693 3.040652 35 H 4.650624 2.758515 2.158494 1.090114 2.155236 36 H 7.931868 5.585982 5.826703 4.937436 5.690528 37 H 8.646756 6.439058 6.792887 6.298273 7.021399 38 H 10.263915 8.222191 8.525298 8.251435 8.816783 39 H 9.039303 7.172796 6.907056 7.035371 7.137402 40 H 7.155832 5.029519 4.594363 4.575019 4.723047 41 H 4.471114 3.882941 2.718491 3.785193 3.665334 42 H 5.418767 6.151035 5.412202 6.114644 6.041174 43 H 4.457498 5.044655 4.676066 5.090824 5.453518 44 H 2.653066 1.086915 2.180420 2.667933 4.137288 45 H 3.279073 1.087603 2.157068 2.840149 4.205570 46 H 6.161889 4.167622 2.765956 2.155793 1.088097 47 H 6.755828 4.689157 3.499580 2.165697 1.088619 48 H 5.811347 4.236013 2.803073 2.164681 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.425409 0.000000 18 C 2.222775 1.367128 0.000000 19 C 7.717340 6.598693 5.686108 0.000000 20 C 3.586004 2.530526 1.466151 4.220048 0.000000 21 C 4.711682 3.019424 2.496237 3.709493 1.398137 22 C 5.962643 4.395018 3.763842 2.447143 2.416661 23 C 6.306149 5.195538 4.258303 1.427813 2.792236 24 C 5.521383 4.933846 3.752536 2.448201 2.416609 25 C 4.140993 3.756438 2.478202 3.711443 1.397559 26 C 3.835266 6.192557 5.728592 10.280591 6.745022 27 C 4.832324 7.195247 6.543432 10.566938 7.381753 28 C 6.074867 8.472253 7.887049 11.912203 8.757767 29 C 6.521071 8.908566 8.512576 12.927071 9.528911 30 C 5.824398 8.126209 7.909462 12.702174 9.051467 31 C 4.494981 6.773408 6.558168 11.442458 7.717279 32 H 7.039823 8.459058 7.685554 10.041035 7.979466 33 H 5.485209 7.208778 7.030515 11.452468 8.019826 34 H 2.503648 4.249302 3.238409 7.107529 3.831383 35 H 2.116673 4.255869 4.324773 9.777413 5.690272 36 H 3.480403 1.076056 2.205487 6.594700 2.930948 37 H 4.819558 2.726487 2.720139 4.572629 2.154179 38 H 6.850001 5.056390 4.635802 2.664716 3.396908 39 H 6.159558 5.870826 4.619178 2.667142 3.396641 40 H 3.755859 4.023299 2.673797 4.583905 2.142620 41 H 4.855593 7.116031 6.287208 9.838415 6.944579 42 H 7.578585 9.968319 9.584857 13.950859 10.597862 43 H 6.467110 8.670232 8.595819 13.570306 9.808510 44 H 3.050654 4.666862 4.602594 9.546731 5.747200 45 H 2.621849 3.920350 3.444850 7.860528 4.307030 46 H 2.745749 4.790407 4.148549 8.479561 5.022508 47 H 2.700174 4.528975 4.396956 9.376835 5.560221 48 H 3.427233 5.715110 5.378402 10.156588 6.479548 21 22 23 24 25 21 C 0.000000 22 C 1.381194 0.000000 23 C 2.404696 1.398172 0.000000 24 C 2.780672 2.419160 1.396986 0.000000 25 C 2.407824 2.781466 2.405197 1.382456 0.000000 26 C 8.010449 9.054317 9.017915 7.917475 6.705565 27 C 8.711343 9.629389 9.397465 8.181052 7.086241 28 C 10.088224 11.011393 10.762528 9.527832 8.452537 29 C 10.816237 11.836509 11.716785 10.542343 9.389622 30 C 10.267555 11.381445 11.422411 10.346389 9.112520 31 C 8.909754 10.042612 10.138066 9.111313 7.850426 32 H 8.859779 9.422994 9.178455 8.326451 7.691808 33 H 8.965848 10.018740 10.224577 9.407347 8.281607 34 H 5.161863 6.039025 5.864703 4.735523 3.559311 35 H 6.795796 8.059340 8.379485 7.516664 6.144856 36 H 2.916147 4.237657 5.263259 5.278206 4.283544 37 H 1.081002 2.127647 3.379902 3.861484 3.391662 38 H 2.141451 1.080256 2.149756 3.396617 3.861688 39 H 3.860971 3.396955 2.148863 1.080315 2.142152 40 H 3.384470 3.861224 3.385782 2.138434 1.079798 41 H 8.297461 9.103389 8.738237 7.465177 6.468015 42 H 11.891435 12.903199 12.758012 11.564104 10.430517 43 H 10.972642 12.136858 12.263516 11.238031 9.974262 44 H 6.688004 7.863558 8.214866 7.471942 6.225742 45 H 5.276150 6.330551 6.569925 5.821103 4.656981 46 H 6.378093 7.351719 7.219064 6.058824 4.838064 47 H 6.761581 7.902700 8.040240 7.066835 5.765428 48 H 7.788487 8.875649 8.857925 7.737302 6.466791 26 27 28 29 30 26 C 0.000000 27 C 1.390843 0.000000 28 C 2.398655 1.382612 0.000000 29 C 2.816027 2.424465 1.382412 0.000000 30 C 2.437074 2.783414 2.377692 1.387731 0.000000 31 C 1.389658 2.373258 2.711950 2.385199 1.380110 32 H 5.183493 5.182825 5.782356 6.348293 6.342702 33 H 3.340237 4.224858 4.646635 4.370498 3.508222 34 H 3.183017 3.590407 4.972396 5.854282 5.615973 35 H 2.705438 3.936473 4.874056 4.942964 4.030482 36 H 7.235963 8.264003 9.534045 9.935012 9.104290 37 H 8.304173 9.142887 10.501402 11.113255 10.441448 38 H 10.027476 10.649623 12.032225 12.824570 12.320947 39 H 8.147563 8.229586 9.529065 10.638401 10.582137 40 H 5.892474 6.152784 7.500137 8.492519 8.311982 41 H 2.140567 1.078112 2.142557 3.396468 3.861432 42 H 3.895370 3.394929 2.139103 1.079619 2.158967 43 H 3.399962 3.862728 3.372343 2.159775 1.079916 44 H 2.887011 4.182730 5.160534 5.220508 4.249729 45 H 3.444928 4.433607 5.670266 6.125476 5.453000 46 H 3.359191 3.616839 4.722803 5.487925 5.324362 47 H 3.998257 4.617604 5.529446 5.916083 5.449250 48 H 2.664536 3.043431 3.800998 4.218033 3.951751 31 32 33 34 35 31 C 0.000000 32 H 5.784926 0.000000 33 H 2.897888 4.150035 0.000000 34 H 4.418031 5.319478 5.200115 0.000000 35 H 2.795798 7.020207 4.412448 3.510863 0.000000 36 H 7.755268 9.303795 8.052690 5.284453 5.196720 37 H 9.066055 9.275613 9.017871 5.699284 6.814715 38 H 10.967962 10.217482 10.811841 7.063284 8.930249 39 H 9.418714 8.366663 9.793652 5.001689 8.048079 40 H 7.106864 7.202946 7.770180 2.753714 5.593360 41 H 3.357589 5.080156 4.917396 3.149792 4.415068 42 H 3.376613 7.039591 5.143384 6.903033 5.941013 43 H 2.128565 7.028481 3.755590 6.533559 4.520534 44 H 2.960268 5.149506 2.562770 3.526833 2.457739 45 H 4.132077 4.662042 3.720873 2.376761 3.251341 46 H 4.351167 7.430383 6.361100 2.581160 3.053565 47 H 4.501219 8.586114 6.690166 3.872757 2.513858 48 H 3.199965 7.619242 5.749623 3.675958 2.478452 36 37 38 39 40 36 H 0.000000 37 H 2.283544 0.000000 38 H 4.694993 2.453450 0.000000 39 H 6.291101 4.941749 4.287088 0.000000 40 H 4.752813 4.282704 4.941461 2.469767 0.000000 41 H 8.189367 8.841158 10.147751 7.409373 5.483241 42 H 10.990031 12.191758 13.895902 11.621813 9.513995 43 H 9.595154 11.060908 13.042064 11.528032 9.220011 44 H 5.530421 6.675734 8.660019 8.024405 5.823768 45 H 4.820579 5.442169 7.169071 6.361031 4.323262 46 H 5.807045 6.822091 8.376484 6.278631 3.953152 47 H 5.430818 6.960005 8.834563 7.472863 5.096776 48 H 6.718925 8.081144 9.867299 7.989613 5.618365 41 42 43 44 45 41 H 0.000000 42 H 4.275929 0.000000 43 H 4.940800 2.519933 0.000000 44 H 4.640669 6.229935 4.702390 0.000000 45 H 4.474393 7.182396 6.118840 1.768791 0.000000 46 H 3.382034 6.440503 6.187219 4.648653 4.319713 47 H 4.731609 6.820511 6.074856 4.775410 4.899777 48 H 3.324445 5.108104 4.707141 4.427837 4.770881 46 47 48 46 H 0.000000 47 H 1.770494 0.000000 48 H 1.767593 1.767883 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393424 0.0703519 0.0656439 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.7056190078 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.6657964578 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals 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-65150.chk" B after Tr= 0.000008 -0.000010 0.000011 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. B after Tr= 0.000013 0.000013 -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= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 3.19D-15 for 3019 2808. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3148 1761. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54787844 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 -0.000000281 0.000000520 -0.000000598 2 9 0.000000989 0.000001049 0.000000244 3 9 0.000001015 0.000000762 0.000000453 4 8 0.000000108 0.000000016 0.000000083 5 7 0.000000735 -0.000000031 0.000000694 6 7 0.000000672 -0.000000503 0.000000927 7 7 0.000001219 -0.000000216 0.000001281 8 7 -0.000000458 -0.000000062 -0.000000363 9 7 -0.000002101 -0.000002288 -0.000000527 10 6 0.000000992 -0.000000513 0.000001215 11 6 0.000001141 0.000000121 0.000000948 12 6 0.000000476 0.000000105 0.000000352 13 6 0.000000336 0.000000339 0.000000095 14 6 0.000000105 0.000000638 -0.000000289 15 6 -0.000000081 0.000000831 -0.000000563 16 6 -0.000000256 0.000000380 -0.000000460 17 6 -0.000000635 0.000000044 -0.000000639 18 6 -0.000000713 -0.000000260 -0.000000453 19 6 -0.000001781 -0.000001998 -0.000000431 20 6 -0.000001023 -0.000000659 -0.000000537 21 6 -0.000001263 -0.000000900 -0.000000644 22 6 -0.000001608 -0.000001284 -0.000000550 23 6 -0.000001602 -0.000001494 -0.000000570 24 6 -0.000001363 -0.000001251 -0.000000572 25 6 -0.000001119 -0.000000820 -0.000000448 26 6 0.000000677 0.000000648 0.000000215 27 6 0.000000689 0.000000569 0.000000288 28 6 0.000001004 0.000000832 0.000000407 29 6 0.000001296 0.000001186 0.000000467 30 6 0.000001286 0.000001251 0.000000424 31 6 0.000000981 0.000000985 0.000000295 32 1 0.000000993 -0.000000820 0.000001415 33 1 0.000001328 0.000000399 0.000000932 34 1 -0.000000134 -0.000000143 -0.000000036 35 1 0.000000320 0.000000903 -0.000000261 36 1 -0.000000843 -0.000000030 -0.000000758 37 1 -0.000001188 -0.000000785 -0.000000607 38 1 -0.000001691 -0.000001522 -0.000000583 39 1 -0.000001388 -0.000001418 -0.000000423 40 1 -0.000000905 -0.000000668 -0.000000419 41 1 0.000000463 0.000000302 0.000000242 42 1 0.000001540 0.000001386 0.000000554 43 1 0.000001519 0.000001513 0.000000461 44 1 0.000000606 0.000000371 0.000000327 45 1 0.000000223 -0.000000143 0.000000307 46 1 -0.000000241 0.000000569 -0.000000579 47 1 -0.000000213 0.000001035 -0.000000831 48 1 0.000000173 0.000001055 -0.000000487 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002288 RMS 0.000000859 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 0.000000021 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 18 109 DE= -9.55D-12 DEPred=-2.91D-11 R= 3.28D-01 Trust test= 3.28D-01 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 0 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00168 0.00199 0.00304 0.00359 0.00691 Eigenvalues --- 0.00861 0.01138 0.01371 0.01698 0.01766 Eigenvalues --- 0.01838 0.01870 0.01942 0.02113 0.02126 Eigenvalues --- 0.02183 0.02193 0.02221 0.02230 0.02237 Eigenvalues --- 0.02246 0.02257 0.02267 0.02281 0.02295 Eigenvalues --- 0.02310 0.02317 0.02319 0.02335 0.02399 Eigenvalues --- 0.02503 0.02588 0.02657 0.03757 0.04561 Eigenvalues --- 0.04858 0.05005 0.05387 0.05447 0.05589 Eigenvalues --- 0.05706 0.06010 0.06449 0.06740 0.07220 Eigenvalues --- 0.07642 0.08058 0.08311 0.09524 0.12793 Eigenvalues --- 0.15226 0.15552 0.15881 0.15920 0.15996 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16020 Eigenvalues --- 0.16032 0.16136 0.16228 0.16698 0.17195 Eigenvalues --- 0.19018 0.19606 0.20965 0.22058 0.22194 Eigenvalues --- 0.22704 0.23005 0.23071 0.23780 0.24086 Eigenvalues --- 0.24484 0.24648 0.24900 0.25002 0.25007 Eigenvalues --- 0.25609 0.25750 0.25996 0.26417 0.27405 Eigenvalues --- 0.29708 0.29826 0.30571 0.30963 0.32498 Eigenvalues --- 0.33759 0.34282 0.34792 0.34983 0.35046 Eigenvalues --- 0.35135 0.35314 0.35522 0.35889 0.35954 Eigenvalues --- 0.35990 0.36018 0.36033 0.36076 0.36176 Eigenvalues --- 0.36503 0.36571 0.36630 0.37332 0.38238 Eigenvalues --- 0.39233 0.41315 0.41762 0.42915 0.43114 Eigenvalues --- 0.43438 0.44235 0.46137 0.46441 0.47161 Eigenvalues --- 0.47263 0.47530 0.47986 0.48320 0.48588 Eigenvalues --- 0.48836 0.50004 0.51040 0.52384 0.52788 Eigenvalues --- 0.53064 0.53693 0.54933 0.56172 0.60893 Eigenvalues --- 0.64576 0.68170 1.29302 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 109 108 107 106 105 104 103 102 101 100 RFO step: Lambda=-5.74437443D-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= 1.67983425D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000986 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27545 -0.00000 0.00000 -0.00000 -0.00000 3.27545 R2 3.23734 0.00000 0.00000 0.00000 0.00000 3.23734 R3 2.56532 -0.00000 0.00000 -0.00000 -0.00000 2.56532 R4 2.53478 0.00000 0.00000 -0.00000 -0.00000 2.53478 R5 2.65006 0.00000 0.00000 0.00000 0.00000 2.65006 R6 1.83392 0.00000 0.00000 -0.00000 -0.00000 1.83392 R7 2.54775 0.00000 0.00000 0.00000 0.00000 2.54775 R8 2.54093 -0.00000 0.00000 -0.00000 -0.00000 2.54093 R9 2.72097 0.00000 0.00000 -0.00000 -0.00000 2.72097 R10 2.49165 0.00000 0.00000 0.00000 0.00000 2.49165 R11 2.56303 0.00000 0.00000 0.00000 0.00000 2.56303 R12 2.48691 -0.00000 0.00000 -0.00000 -0.00000 2.48691 R13 2.45779 0.00000 0.00000 0.00000 0.00000 2.45779 R14 2.60049 -0.00000 0.00000 0.00000 0.00000 2.60049 R15 2.18994 0.00000 0.00000 0.00000 0.00000 2.18994 R16 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R17 2.03596 -0.00000 0.00000 -0.00000 -0.00000 2.03596 R18 2.92436 -0.00000 0.00000 -0.00000 -0.00000 2.92436 R19 2.05397 0.00000 0.00000 -0.00000 -0.00000 2.05397 R20 2.05527 0.00000 0.00000 0.00000 0.00000 2.05527 R21 2.95011 0.00000 0.00000 0.00000 0.00000 2.95011 R22 2.86655 -0.00000 0.00000 0.00000 0.00000 2.86655 R23 2.88940 0.00000 0.00000 -0.00000 -0.00000 2.88940 R24 2.83308 -0.00000 0.00000 -0.00000 -0.00000 2.83308 R25 2.06002 -0.00000 0.00000 -0.00000 -0.00000 2.06002 R26 2.05621 0.00000 0.00000 0.00000 0.00000 2.05621 R27 2.05719 -0.00000 0.00000 -0.00000 -0.00000 2.05719 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58350 -0.00000 0.00000 -0.00000 -0.00000 2.58350 R30 2.03345 -0.00000 0.00000 -0.00000 -0.00000 2.03345 R31 2.77062 -0.00000 0.00000 -0.00000 -0.00000 2.77062 R32 2.69818 0.00000 0.00000 0.00000 0.00000 2.69818 R33 2.64210 -0.00000 0.00000 -0.00000 -0.00000 2.64210 R34 2.64100 -0.00000 0.00000 -0.00000 -0.00000 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-0.00000 3.13400 D102 -0.01415 -0.00000 0.00000 -0.00000 -0.00000 -0.01415 D103 -0.00351 -0.00000 0.00000 -0.00000 -0.00000 -0.00351 D104 3.13152 -0.00000 0.00000 0.00000 0.00000 3.13152 D105 0.03077 -0.00000 0.00000 0.00000 0.00000 0.03078 D106 -3.13430 0.00000 0.00000 0.00000 0.00000 -3.13430 D107 -3.11498 -0.00000 0.00000 0.00000 0.00000 -3.11498 D108 0.00313 0.00000 0.00000 0.00000 0.00000 0.00313 D109 -3.14026 -0.00000 0.00000 -0.00000 -0.00000 -3.14026 D110 -0.00066 -0.00000 0.00000 -0.00000 -0.00000 -0.00066 D111 0.00795 0.00000 0.00000 -0.00000 -0.00000 0.00795 D112 -3.13564 0.00000 0.00000 -0.00000 -0.00000 -3.13564 D113 -3.13826 0.00000 0.00000 0.00000 0.00000 -3.13826 D114 -0.00363 0.00000 0.00000 0.00000 0.00000 -0.00363 D115 0.00534 0.00000 0.00000 0.00000 0.00000 0.00534 D116 3.13996 0.00000 0.00000 0.00000 0.00000 3.13996 D117 -0.00564 0.00000 0.00000 -0.00000 -0.00000 -0.00564 D118 3.13151 0.00000 0.00000 0.00000 0.00000 3.13151 D119 -3.14016 0.00000 0.00000 -0.00000 -0.00000 -3.14016 D120 -0.00302 0.00000 0.00000 0.00000 0.00000 -0.00302 D121 3.11986 0.00000 0.00000 -0.00000 -0.00000 3.11986 D122 0.00151 -0.00000 0.00000 0.00000 0.00000 0.00151 D123 -0.01739 0.00000 0.00000 -0.00000 -0.00000 -0.01739 D124 -3.13574 -0.00000 0.00000 -0.00000 -0.00000 -3.13574 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000041 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.686349D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901143 8.086299 6.690740 2 9 0 -1.728375 11.014375 3.034120 3 9 0 2.309241 9.219944 -0.088451 4 8 0 1.183027 8.321569 4.465796 5 7 0 1.082096 11.276542 4.991513 6 7 0 2.353290 11.065680 5.388084 7 7 0 2.189107 12.999843 4.228907 8 7 0 -0.473190 7.322537 6.508629 9 7 0 3.562753 4.012972 12.045117 10 6 0 2.973038 12.125801 4.907909 11 6 0 1.006462 12.426898 4.299472 12 6 0 0.044180 10.308595 5.234525 13 6 0 0.064049 9.132855 4.228538 14 6 0 -1.251566 8.307417 4.386444 15 6 0 -1.243527 7.077577 3.477990 16 6 0 -1.419506 7.883125 5.814512 17 6 0 -2.169782 7.365913 8.062219 18 6 0 -0.873566 7.026035 7.791397 19 6 0 2.812858 4.525956 11.325759 20 6 0 0.072007 6.389152 8.713281 21 6 0 -0.186721 6.321760 10.085616 22 6 0 0.705730 5.710489 10.944438 23 6 0 1.886738 5.156813 10.440902 24 6 0 2.159051 5.224990 9.072411 25 6 0 1.257274 5.835921 8.221091 26 6 0 0.181201 9.636756 2.802572 27 6 0 1.215633 9.197575 1.983114 28 6 0 1.303586 9.659258 0.682834 29 6 0 0.394441 10.553030 0.148334 30 6 0 -0.638787 11.002655 0.958318 31 6 0 -0.723229 10.538851 2.255415 32 1 0 4.028611 12.277132 5.059680 33 1 0 0.081380 12.794388 3.887245 34 1 0 1.035050 7.887707 5.321176 35 1 0 -2.084294 8.956769 4.115792 36 1 0 -2.728238 7.215796 8.969682 37 1 0 -1.085707 6.764866 10.490645 38 1 0 0.501061 5.664432 12.004128 39 1 0 3.072588 4.797644 8.685234 40 1 0 1.460713 5.884173 7.161729 41 1 0 1.945494 8.504574 2.369608 42 1 0 0.500682 10.889577 -0.871972 43 1 0 -1.373833 11.707976 0.599924 44 1 0 -0.910528 10.826678 5.195696 45 1 0 0.187945 9.910943 6.236565 46 1 0 -0.383972 6.452761 3.711926 47 1 0 -2.151505 6.493591 3.618080 48 1 0 -1.181176 7.376823 2.433271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829066 0.000000 3 F 8.625003 5.410432 0.000000 4 O 4.656841 4.216297 4.776672 0.000000 5 N 5.378774 3.434947 5.616183 3.003070 0.000000 6 N 6.179215 4.712088 5.779370 3.122544 1.348209 7 N 7.490940 4.551512 5.739481 4.791092 2.185591 8 N 2.551755 5.222774 7.406993 2.813234 4.511619 9 N 9.329700 12.578304 13.263006 9.037324 10.424320 10 C 7.348610 5.181664 5.817924 4.227503 2.074583 11 C 6.310970 3.328013 5.588887 4.112489 1.344604 12 C 3.966622 2.912363 5.886402 2.415820 1.439876 13 C 3.993755 2.859989 4.866710 1.402351 2.492777 14 C 2.842495 3.063290 5.791091 2.435926 3.824628 15 C 3.753262 3.991300 5.470959 2.900247 5.032948 16 C 1.733293 4.198893 7.108840 2.963857 4.295418 17 C 1.713126 6.227993 9.483275 5.008879 5.941125 18 C 2.539030 6.266517 8.776987 4.119175 5.452593 19 C 8.173692 11.466196 12.351977 8.007629 9.417463 20 C 3.976255 7.542342 9.512575 4.796846 6.225625 21 C 4.691148 8.609351 10.869266 6.120280 7.218701 22 C 6.062009 9.830015 11.688120 7.001311 8.158426 23 C 6.750512 10.111404 11.294017 6.797999 8.233734 24 C 6.282119 9.224425 9.995179 5.635808 7.377997 25 C 4.969769 7.914237 9.033645 4.504021 6.329393 26 C 5.198327 2.365994 3.613904 2.345140 2.879578 27 C 6.351734 3.615600 2.342618 2.632899 3.659289 28 C 7.499926 4.069113 1.341349 4.014318 4.607535 29 C 7.729729 3.612056 2.345132 4.923592 4.944969 30 C 6.817921 2.344418 3.600646 4.775942 4.393530 31 C 5.516378 1.357507 4.053282 3.665506 3.360002 32 H 8.261049 6.232202 6.229437 4.908821 3.112520 33 H 6.238680 2.677963 5.791906 4.642678 2.127133 34 H 4.172381 4.758487 5.715110 0.970468 3.405157 35 H 2.838189 2.351687 6.086713 3.346845 4.021723 36 H 2.445660 7.117571 10.556637 6.066772 6.843547 37 H 4.413760 8.606458 11.378504 6.623389 7.436064 38 H 6.758145 10.679574 12.733485 8.021964 9.000564 39 H 7.104838 9.676367 9.854795 5.813102 7.718922 40 H 4.908868 7.316175 8.025739 3.645006 5.825018 41 H 6.506691 4.498666 2.585754 2.238046 3.911987 42 H 8.753594 4.499093 2.583111 5.962552 5.904934 43 H 7.248949 2.555797 4.497688 5.740231 5.050126 44 H 3.702348 2.318731 6.393020 3.345339 2.052953 45 H 3.616361 3.891722 6.706952 2.579132 2.052930 46 H 4.228230 4.803661 5.417893 2.552694 5.201495 47 H 3.541175 4.577940 6.408559 3.896053 5.934569 48 H 4.646255 3.727228 4.683929 3.257783 5.184091 6 7 8 9 10 6 N 0.000000 7 N 2.260892 0.000000 8 N 4.822420 6.672088 0.000000 9 N 9.773412 11.989324 7.608860 0.000000 10 C 1.318526 1.356297 6.124552 10.821529 0.000000 11 C 2.202711 1.316014 5.755367 11.718524 2.080451 12 C 2.434902 3.585358 3.287485 9.919647 3.462243 13 C 3.212629 4.412421 2.960522 9.977627 4.228650 14 C 4.648256 5.820816 2.465670 10.013750 5.718326 15 C 5.700045 6.886224 3.136590 10.290179 6.731170 16 C 4.954240 6.458873 1.300605 8.866873 6.173870 17 C 6.426310 8.089213 2.300859 7.743878 7.684713 18 C 5.701512 7.599847 1.376120 6.844970 7.008457 19 C 8.845065 11.070733 6.467125 1.158867 9.948472 20 C 6.175038 8.263955 2.455389 5.378910 7.470339 21 C 7.143056 9.194694 3.725380 4.819617 8.395214 22 C 7.890855 10.021649 4.864663 3.500806 9.095965 23 C 7.788668 10.009667 5.071724 2.586678 8.964421 24 C 6.908376 9.160173 4.231001 3.503762 8.101039 25 C 6.047939 8.253946 2.852553 4.823023 7.313249 26 C 3.666697 4.168509 4.417997 11.335187 4.292102 27 C 4.046962 4.521999 5.181523 11.559973 4.496377 28 C 5.021880 4.951595 6.523580 12.887430 5.169349 29 C 5.617373 5.085154 7.186252 13.940731 5.637049 30 C 5.345963 4.762614 6.661580 13.763201 5.468638 31 C 4.422232 4.293349 5.338261 12.521781 4.818353 32 H 2.093362 2.143891 6.849356 10.830960 1.077111 33 H 3.225294 2.145101 6.092648 12.481350 3.138543 34 H 3.441184 5.353395 2.001062 8.161755 4.678464 35 H 5.075272 5.883978 3.315425 10.918080 6.020533 36 H 7.312413 8.950443 3.339673 7.700191 8.550479 37 H 7.507319 9.423837 4.067263 5.621164 8.739564 38 H 8.739352 10.821821 5.822283 3.478931 9.910412 39 H 7.118769 9.376325 4.866748 3.484937 8.244997 40 H 5.548922 7.730767 2.497081 5.636261 6.806229 41 H 3.979543 4.870706 4.937483 10.789137 4.540055 42 H 6.530810 5.772605 8.255027 14.950424 6.406858 43 H 6.101678 5.247188 7.413234 14.648393 6.134216 44 H 3.278207 3.907053 3.767501 10.646662 4.105195 45 H 2.596547 4.192451 2.685324 8.939500 3.798376 46 H 5.619709 7.053530 2.930191 9.537886 6.699498 47 H 6.658085 7.845084 3.443715 10.479560 7.723108 48 H 5.901782 6.797166 4.136754 11.234230 6.777471 11 12 13 14 15 11 C 0.000000 12 C 2.507492 0.000000 13 C 3.426936 1.547503 0.000000 14 C 4.698550 2.530397 1.561129 0.000000 15 C 5.861102 3.896547 2.548969 1.529006 0.000000 16 C 5.369036 2.891655 2.505609 1.499202 2.477742 17 C 7.061188 4.642937 4.775898 3.903956 4.685749 18 C 6.700549 4.260874 4.244028 3.657667 4.329550 19 C 10.726447 8.843507 8.896629 8.886680 9.195243 20 C 7.537194 5.240663 5.257460 4.914580 5.441766 21 C 8.495638 6.283411 6.501577 6.128400 6.734153 22 C 9.452839 7.360933 7.564896 7.319995 7.836860 23 C 9.557520 7.552632 7.597669 7.512105 7.872105 24 C 8.716473 6.711564 6.566852 6.564446 6.804936 25 C 7.673525 5.513255 5.313571 5.206447 5.503882 26 C 3.272103 2.526763 1.516911 2.515673 3.005900 27 C 3.979673 3.630198 2.524335 3.557450 3.574425 28 C 4.563791 4.767141 3.792832 4.698192 4.578838 29 C 4.595421 5.104093 4.332911 5.070867 5.084124 30 C 3.987308 4.385670 3.832032 4.403618 4.703264 31 C 3.276389 3.084968 2.547518 3.130451 3.707535 32 H 3.119893 4.447628 5.127867 6.640192 7.571826 33 H 1.077384 2.827669 3.677445 4.707319 5.882584 34 H 4.652844 2.617256 1.920181 2.505692 3.040650 35 H 4.650625 2.758514 2.158494 1.090113 2.155236 36 H 7.931862 5.585975 5.826700 4.937436 5.690532 37 H 8.646757 6.439058 6.792886 6.298273 7.021398 38 H 10.263922 8.222197 8.525299 8.251435 8.816778 39 H 9.039320 7.172812 6.907062 7.035369 7.137389 40 H 7.155845 5.029532 4.594368 4.575017 4.723035 41 H 4.471106 3.882941 2.718491 3.785193 3.665335 42 H 5.418765 6.151036 5.412202 6.114643 6.041174 43 H 4.457501 5.044656 4.676066 5.090823 5.453516 44 H 2.653068 1.086915 2.180419 2.667934 4.137289 45 H 3.279075 1.087603 2.157068 2.840147 4.205569 46 H 6.161886 4.167622 2.765957 2.155793 1.088097 47 H 6.755827 4.689156 3.499580 2.165697 1.088619 48 H 5.811345 4.236013 2.803073 2.164681 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.425409 0.000000 18 C 2.222775 1.367128 0.000000 19 C 7.717339 6.598693 5.686108 0.000000 20 C 3.586004 2.530526 1.466151 4.220048 0.000000 21 C 4.711682 3.019424 2.496237 3.709493 1.398137 22 C 5.962643 4.395018 3.763842 2.447143 2.416661 23 C 6.306149 5.195538 4.258303 1.427813 2.792236 24 C 5.521382 4.933846 3.752536 2.448201 2.416609 25 C 4.140992 3.756438 2.478202 3.711443 1.397559 26 C 3.835266 6.192555 5.728592 10.280593 6.745022 27 C 4.832323 7.195245 6.543431 10.566937 7.381752 28 C 6.074866 8.472252 7.887048 11.912201 8.757765 29 C 6.521071 8.908565 8.512575 12.927071 9.528911 30 C 5.824398 8.126208 7.909462 12.702177 9.051468 31 C 4.494981 6.773406 6.558168 11.442463 7.717281 32 H 7.039819 8.459042 7.685547 10.041042 7.979462 33 H 5.485210 7.208778 7.030520 11.452485 8.019835 34 H 2.503647 4.249299 3.238408 7.107530 3.831383 35 H 2.116673 4.255869 4.324774 9.777414 5.690272 36 H 3.480403 1.076056 2.205487 6.594700 2.930948 37 H 4.819559 2.726487 2.720139 4.572629 2.154179 38 H 6.850001 5.056390 4.635802 2.664717 3.396908 39 H 6.159557 5.870826 4.619178 2.667142 3.396641 40 H 3.755858 4.023299 2.673797 4.583905 2.142620 41 H 4.855593 7.116029 6.287206 9.838412 6.944576 42 H 7.578585 9.968318 9.584856 13.950859 10.597861 43 H 6.467109 8.670231 8.595820 13.570311 9.808512 44 H 3.050656 4.666859 4.602599 9.546747 5.747209 45 H 2.621846 3.920341 3.444851 7.860543 4.307037 46 H 2.745749 4.790408 4.148545 8.479548 5.022500 47 H 2.700174 4.528979 4.396954 9.376823 5.560215 48 H 3.427233 5.715113 5.378400 10.156578 6.479543 21 22 23 24 25 21 C 0.000000 22 C 1.381194 0.000000 23 C 2.404696 1.398172 0.000000 24 C 2.780672 2.419161 1.396987 0.000000 25 C 2.407824 2.781466 2.405197 1.382456 0.000000 26 C 8.010449 9.054318 9.017917 7.917477 6.705567 27 C 8.711341 9.629387 9.397464 8.181051 7.086241 28 C 10.088222 11.011391 10.762526 9.527831 8.452536 29 C 10.816236 11.836509 11.716785 10.542343 9.389622 30 C 10.267556 11.381447 11.422414 10.346391 9.112522 31 C 8.909756 10.042615 10.138070 9.111316 7.850429 32 H 8.859769 9.422988 9.178459 8.326462 7.691816 33 H 8.965857 10.018753 10.224593 9.407362 8.281619 34 H 5.161861 6.039024 5.864704 4.735526 3.559314 35 H 6.795797 8.059341 8.379486 7.516663 6.144856 36 H 2.916147 4.237658 5.263259 5.278206 4.283543 37 H 1.081002 2.127647 3.379902 3.861484 3.391662 38 H 2.141451 1.080256 2.149756 3.396617 3.861688 39 H 3.860971 3.396955 2.148863 1.080315 2.142152 40 H 3.384470 3.861224 3.385782 2.138434 1.079798 41 H 8.297457 9.103385 8.738234 7.465175 6.468014 42 H 11.891435 12.903199 12.758012 11.564103 10.430516 43 H 10.972644 12.136861 12.263520 11.238034 9.974264 44 H 6.688012 7.863569 8.214880 7.471957 6.225756 45 H 5.276154 6.330559 6.569939 5.821120 4.656996 46 H 6.378087 7.351710 7.219052 6.058810 4.838052 47 H 6.761577 7.902693 8.040229 7.066822 5.765416 48 H 7.788484 8.875643 8.857917 7.737291 6.466782 26 27 28 29 30 26 C 0.000000 27 C 1.390842 0.000000 28 C 2.398655 1.382612 0.000000 29 C 2.816027 2.424465 1.382412 0.000000 30 C 2.437075 2.783414 2.377692 1.387731 0.000000 31 C 1.389658 2.373258 2.711950 2.385199 1.380110 32 H 5.183501 5.182834 5.782371 6.348310 6.342717 33 H 3.340228 4.224845 4.646621 4.370486 3.508214 34 H 3.183017 3.590407 4.972396 5.854282 5.615973 35 H 2.705438 3.936474 4.874057 4.942965 4.030482 36 H 7.235961 8.264001 9.534043 9.935011 9.104288 37 H 8.304172 9.142884 10.501400 11.113254 10.441449 38 H 10.027477 10.649621 12.032223 12.824570 12.320949 39 H 8.147566 8.229586 9.529065 10.638402 10.582140 40 H 5.892477 6.152785 7.500136 8.492519 8.311984 41 H 2.140567 1.078112 2.142557 3.396468 3.861432 42 H 3.895370 3.394929 2.139103 1.079619 2.158967 43 H 3.399962 3.862728 3.372343 2.159775 1.079916 44 H 2.887010 4.182729 5.160533 5.220506 4.249727 45 H 3.444928 4.433608 5.670268 6.125477 5.453000 46 H 3.359192 3.616840 4.722804 5.487925 5.324361 47 H 3.998257 4.617604 5.529446 5.916082 5.449249 48 H 2.664536 3.043431 3.800998 4.218032 3.951750 31 32 33 34 35 31 C 0.000000 32 H 5.784938 0.000000 33 H 2.897881 4.150035 0.000000 34 H 4.418031 5.319478 5.200112 0.000000 35 H 2.795798 7.020210 4.412448 3.510862 0.000000 36 H 7.755266 9.303776 8.052690 5.284449 5.196721 37 H 9.066056 9.275597 9.017878 5.699280 6.814717 38 H 10.967965 10.217473 10.811854 7.063281 8.930251 39 H 9.418718 8.366682 9.793669 5.001694 8.048078 40 H 7.106867 7.202960 7.770192 2.753720 5.593359 41 H 3.357589 5.080163 4.917383 3.149791 4.415069 42 H 3.376613 7.039609 5.143372 6.903032 5.941014 43 H 2.128565 7.028497 3.755585 6.533559 4.520533 44 H 2.960266 5.149505 2.562773 3.526836 2.457739 45 H 4.132077 4.662040 3.720876 2.376764 3.251338 46 H 4.351167 7.430385 6.361095 2.581158 3.053565 47 H 4.501218 8.586117 6.690163 3.872755 2.513858 48 H 3.199964 7.619247 5.749617 3.675956 2.478453 36 37 38 39 40 36 H 0.000000 37 H 2.283544 0.000000 38 H 4.694993 2.453450 0.000000 39 H 6.291101 4.941749 4.287088 0.000000 40 H 4.752812 4.282704 4.941461 2.469767 0.000000 41 H 8.189365 8.841154 10.147746 7.409372 5.483242 42 H 10.990030 12.191757 13.895902 11.621813 9.513995 43 H 9.595153 11.060910 13.042067 11.528035 9.220013 44 H 5.530417 6.675740 8.660030 8.024422 5.823782 45 H 4.820568 5.442168 7.169078 6.361051 4.323279 46 H 5.807048 6.822087 8.376476 6.278615 3.953138 47 H 5.430824 6.960005 8.834558 7.472847 5.096760 48 H 6.718928 8.081143 9.867294 7.989600 5.618354 41 42 43 44 45 41 H 0.000000 42 H 4.275929 0.000000 43 H 4.940800 2.519933 0.000000 44 H 4.640668 6.229933 4.702389 0.000000 45 H 4.474394 7.182398 6.118840 1.768791 0.000000 46 H 3.382035 6.440502 6.187218 4.648654 4.319712 47 H 4.731610 6.820510 6.074854 4.775411 4.899775 48 H 3.324446 5.108103 4.707140 4.427837 4.770880 46 47 48 46 H 0.000000 47 H 1.770494 0.000000 48 H 1.767592 1.767883 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393424 0.0703518 0.0656439 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.7054957545 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.6656732047 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65150.chk" B after Tr= -0.000011 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= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2928 930. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2759 413. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54787844 A.U. after 2 cycles NFock= 2 Conv=0.99D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000276 0.000000505 -0.000000636 2 9 0.000001018 0.000001066 0.000000234 3 9 0.000001041 0.000000745 0.000000419 4 8 0.000000071 0.000000035 0.000000064 5 7 0.000000740 -0.000000042 0.000000654 6 7 0.000000616 -0.000000529 0.000000840 7 7 0.000001209 -0.000000169 0.000001293 8 7 -0.000000471 -0.000000019 -0.000000335 9 7 -0.000002133 -0.000002252 -0.000000544 10 6 0.000001044 -0.000000520 0.000001211 11 6 0.000001150 0.000000110 0.000001070 12 6 0.000000378 0.000000108 0.000000354 13 6 0.000000386 0.000000367 0.000000076 14 6 0.000000105 0.000000629 -0.000000236 15 6 -0.000000026 0.000000842 -0.000000570 16 6 -0.000000262 0.000000385 -0.000000461 17 6 -0.000000633 -0.000000022 -0.000000672 18 6 -0.000000693 -0.000000252 -0.000000427 19 6 -0.000001586 -0.000002138 -0.000000261 20 6 -0.000001006 -0.000000666 -0.000000552 21 6 -0.000001265 -0.000000906 -0.000000708 22 6 -0.000001714 -0.000001237 -0.000000501 23 6 -0.000001686 -0.000001426 -0.000000624 24 6 -0.000001330 -0.000001233 -0.000000703 25 6 -0.000001200 -0.000000781 -0.000000436 26 6 0.000000612 0.000000687 0.000000210 27 6 0.000000660 0.000000578 0.000000294 28 6 0.000000958 0.000000850 0.000000451 29 6 0.000001308 0.000001191 0.000000453 30 6 0.000001311 0.000001246 0.000000434 31 6 0.000001017 0.000000934 0.000000329 32 1 0.000001001 -0.000000824 0.000001377 33 1 0.000001334 0.000000388 0.000000967 34 1 -0.000000128 -0.000000152 -0.000000018 35 1 0.000000313 0.000000904 -0.000000270 36 1 -0.000000859 -0.000000030 -0.000000767 37 1 -0.000001187 -0.000000802 -0.000000593 38 1 -0.000001675 -0.000001537 -0.000000565 39 1 -0.000001349 -0.000001423 -0.000000409 40 1 -0.000000890 -0.000000669 -0.000000409 41 1 0.000000465 0.000000283 0.000000225 42 1 0.000001540 0.000001388 0.000000562 43 1 0.000001528 0.000001523 0.000000458 44 1 0.000000654 0.000000342 0.000000339 45 1 0.000000250 -0.000000123 0.000000278 46 1 -0.000000260 0.000000579 -0.000000577 47 1 -0.000000241 0.000001008 -0.000000834 48 1 0.000000162 0.000001063 -0.000000482 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002252 RMS 0.000000861 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000402 RMS 0.000000052 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 18 110 DE= 5.91D-12 DEPred=-1.69D-12 R=-3.51D+00 Trust test=-3.51D+00 RLast= 3.14D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 0 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00158 0.00169 0.00288 0.00364 0.00689 Eigenvalues --- 0.00861 0.01137 0.01372 0.01699 0.01777 Eigenvalues --- 0.01838 0.01875 0.01944 0.02113 0.02126 Eigenvalues --- 0.02183 0.02193 0.02221 0.02231 0.02237 Eigenvalues --- 0.02246 0.02257 0.02267 0.02281 0.02295 Eigenvalues --- 0.02310 0.02316 0.02319 0.02335 0.02401 Eigenvalues --- 0.02503 0.02590 0.02659 0.03767 0.04564 Eigenvalues --- 0.04922 0.05008 0.05394 0.05456 0.05590 Eigenvalues --- 0.05706 0.06010 0.06452 0.06746 0.07362 Eigenvalues --- 0.07694 0.08080 0.08359 0.09529 0.12798 Eigenvalues --- 0.15255 0.15576 0.15889 0.15924 0.15997 Eigenvalues --- 0.16001 0.16001 0.16003 0.16006 0.16019 Eigenvalues --- 0.16032 0.16128 0.16238 0.16706 0.17187 Eigenvalues --- 0.19022 0.19610 0.21000 0.22059 0.22250 Eigenvalues --- 0.22690 0.23013 0.23129 0.23784 0.24098 Eigenvalues --- 0.24486 0.24646 0.24892 0.25002 0.25007 Eigenvalues --- 0.25611 0.25798 0.26066 0.26415 0.27413 Eigenvalues --- 0.29717 0.29843 0.30608 0.30968 0.32500 Eigenvalues --- 0.33764 0.34322 0.34798 0.34986 0.35045 Eigenvalues --- 0.35136 0.35324 0.35523 0.35891 0.35954 Eigenvalues --- 0.35991 0.36022 0.36033 0.36081 0.36177 Eigenvalues --- 0.36503 0.36570 0.36644 0.37333 0.38282 Eigenvalues --- 0.39234 0.41328 0.42013 0.42931 0.43215 Eigenvalues --- 0.43514 0.44221 0.46132 0.46396 0.47161 Eigenvalues --- 0.47268 0.47530 0.47987 0.48341 0.48617 Eigenvalues --- 0.48849 0.50047 0.51070 0.52419 0.52822 Eigenvalues --- 0.53092 0.53692 0.54939 0.56218 0.60935 Eigenvalues --- 0.64589 0.68282 1.29389 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 110 109 108 107 106 105 104 103 102 101 RFO step: Lambda=-4.81272964D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.57921873D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005813 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27545 -0.00000 0.00000 -0.00000 -0.00000 3.27545 R2 3.23734 -0.00000 0.00000 -0.00000 -0.00000 3.23734 R3 2.56532 -0.00000 0.00000 0.00000 0.00000 2.56532 R4 2.53478 0.00000 0.00000 0.00000 0.00000 2.53478 R5 2.65006 -0.00000 0.00000 -0.00000 -0.00000 2.65006 R6 1.83392 0.00000 0.00000 0.00000 0.00000 1.83392 R7 2.54775 0.00000 0.00000 -0.00000 -0.00000 2.54774 R8 2.54093 -0.00000 0.00000 0.00000 0.00000 2.54093 R9 2.72097 0.00000 0.00000 0.00000 0.00000 2.72097 R10 2.49165 0.00000 0.00000 0.00000 0.00000 2.49165 R11 2.56303 0.00000 0.00000 0.00000 0.00000 2.56303 R12 2.48691 -0.00000 0.00000 -0.00000 -0.00000 2.48691 R13 2.45779 0.00000 0.00000 -0.00000 -0.00000 2.45779 R14 2.60049 0.00000 0.00000 0.00000 0.00000 2.60049 R15 2.18994 -0.00000 0.00000 -0.00000 -0.00000 2.18994 R16 2.03545 0.00000 0.00000 -0.00000 -0.00000 2.03545 R17 2.03596 -0.00000 0.00000 -0.00000 -0.00000 2.03596 R18 2.92436 -0.00000 0.00000 0.00000 0.00000 2.92436 R19 2.05397 -0.00000 0.00000 -0.00000 -0.00000 2.05397 R20 2.05527 -0.00000 0.00000 -0.00000 -0.00000 2.05527 R21 2.95011 0.00000 0.00000 -0.00000 -0.00000 2.95011 R22 2.86655 -0.00000 0.00000 0.00000 0.00000 2.86655 R23 2.88940 0.00000 0.00000 0.00000 0.00000 2.88940 R24 2.83308 -0.00000 0.00000 0.00000 0.00000 2.83308 R25 2.06002 0.00000 0.00000 0.00000 0.00000 2.06002 R26 2.05621 -0.00000 0.00000 -0.00000 -0.00000 2.05621 R27 2.05719 0.00000 0.00000 0.00000 0.00000 2.05719 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58350 -0.00000 0.00000 -0.00000 -0.00000 2.58350 R30 2.03345 -0.00000 0.00000 -0.00000 -0.00000 2.03345 R31 2.77062 -0.00000 0.00000 0.00000 0.00000 2.77062 R32 2.69818 0.00000 0.00000 0.00000 0.00000 2.69818 R33 2.64210 -0.00000 0.00000 0.00000 0.00000 2.64210 R34 2.64100 -0.00000 0.00000 -0.00000 -0.00000 2.64100 R35 2.61008 0.00000 0.00000 -0.00000 -0.00000 2.61008 R36 2.04280 -0.00000 0.00000 -0.00000 -0.00000 2.04280 R37 2.64216 0.00000 0.00000 0.00000 0.00000 2.64216 R38 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R39 2.63992 0.00000 0.00000 0.00000 0.00000 2.63992 R40 2.61246 0.00000 0.00000 0.00000 0.00000 2.61246 R41 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R42 2.04052 -0.00000 0.00000 -0.00000 -0.00000 2.04052 R43 2.62831 -0.00000 0.00000 0.00000 0.00000 2.62831 R44 2.62607 -0.00000 0.00000 -0.00000 -0.00000 2.62607 R45 2.61276 -0.00000 0.00000 -0.00000 -0.00000 2.61276 R46 2.03734 0.00000 0.00000 0.00000 0.00000 2.03734 R47 2.61238 -0.00000 0.00000 0.00000 0.00000 2.61238 R48 2.62243 -0.00000 0.00000 -0.00000 -0.00000 2.62243 R49 2.04018 -0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60803 -0.00000 0.00000 0.00000 0.00000 2.60803 R51 2.04075 -0.00000 0.00000 -0.00000 -0.00000 2.04074 A1 1.56128 0.00000 0.00000 -0.00000 -0.00000 1.56128 A2 1.86094 0.00000 0.00000 -0.00000 -0.00000 1.86094 A3 1.91584 -0.00000 0.00000 0.00000 0.00000 1.91584 A4 2.12337 0.00000 0.00000 0.00000 0.00000 2.12337 A5 2.24138 -0.00000 0.00000 -0.00000 -0.00000 2.24138 A6 1.78269 -0.00000 0.00000 0.00000 0.00000 1.78269 A7 1.78443 0.00000 0.00000 -0.00000 -0.00000 1.78443 A8 1.95915 0.00000 0.00000 0.00000 0.00000 1.95915 A9 2.01394 -0.00000 0.00000 -0.00000 -0.00000 2.01394 A10 2.12032 0.00000 0.00000 0.00000 0.00000 2.12032 A11 2.14890 0.00000 0.00000 -0.00000 -0.00000 2.14890 A12 1.92785 0.00000 0.00000 0.00000 0.00000 1.92785 A13 2.13772 -0.00000 0.00000 -0.00000 -0.00000 2.13772 A14 2.21756 -0.00000 0.00000 0.00000 0.00000 2.21756 A15 1.97336 -0.00000 0.00000 -0.00000 -0.00000 1.97336 A16 1.88252 -0.00000 0.00000 -0.00000 -0.00000 1.88252 A17 1.88178 0.00000 0.00000 0.00000 0.00000 1.88178 A18 1.92858 0.00000 0.00000 0.00000 0.00000 1.92858 A19 1.89594 -0.00000 0.00000 0.00000 0.00000 1.89594 A20 1.90001 -0.00000 0.00000 -0.00000 -0.00000 1.90001 A21 1.91750 -0.00000 0.00000 0.00000 0.00000 1.91750 A22 1.92777 -0.00000 0.00000 -0.00000 -0.00000 1.92777 A23 1.86460 0.00000 0.00000 0.00000 0.00000 1.86460 A24 1.90196 0.00000 0.00000 0.00000 0.00000 1.90197 A25 1.93875 0.00000 0.00000 -0.00000 -0.00000 1.93874 A26 1.91326 -0.00000 0.00000 -0.00000 -0.00000 1.91326 A27 1.93988 -0.00000 0.00000 -0.00000 -0.00000 1.93988 A28 1.91813 0.00000 0.00000 0.00000 0.00000 1.91813 A29 1.87935 0.00000 0.00000 -0.00000 -0.00000 1.87935 A30 1.91655 0.00000 0.00000 -0.00000 -0.00000 1.91655 A31 1.91307 0.00000 0.00000 -0.00000 -0.00000 1.91306 A32 1.89601 -0.00000 0.00000 -0.00000 -0.00000 1.89601 A33 1.91589 0.00000 0.00000 -0.00000 -0.00000 1.91589 A34 1.92905 0.00000 0.00000 0.00000 0.00000 1.92905 A35 1.92775 -0.00000 0.00000 -0.00000 -0.00000 1.92775 A36 1.89987 -0.00000 0.00000 0.00000 0.00000 1.89987 A37 1.89542 0.00000 0.00000 0.00000 0.00000 1.89543 A38 1.89522 -0.00000 0.00000 -0.00000 -0.00000 1.89521 A39 1.98525 -0.00000 0.00000 -0.00000 -0.00000 1.98525 A40 2.14614 -0.00000 0.00000 -0.00000 -0.00000 2.14614 A41 2.15178 0.00000 0.00000 0.00000 0.00000 2.15178 A42 1.92914 0.00000 0.00000 0.00000 0.00000 1.92914 A43 2.10859 -0.00000 0.00000 -0.00000 -0.00000 2.10859 A44 2.24521 -0.00000 0.00000 0.00000 0.00000 2.24521 A45 1.98991 -0.00000 0.00000 -0.00000 -0.00000 1.98990 A46 2.08527 0.00000 0.00000 0.00000 0.00000 2.08527 A47 2.20796 -0.00000 0.00000 0.00000 0.00000 2.20796 A48 2.11620 -0.00000 0.00000 -0.00000 -0.00000 2.11620 A49 2.09149 0.00000 0.00000 0.00000 0.00000 2.09149 A50 2.07549 0.00000 0.00000 -0.00000 -0.00000 2.07549 A51 2.10841 0.00000 0.00000 0.00000 0.00000 2.10841 A52 2.09659 0.00000 0.00000 0.00000 0.00000 2.09659 A53 2.07806 -0.00000 0.00000 -0.00000 -0.00000 2.07805 A54 2.09106 -0.00000 0.00000 -0.00000 -0.00000 2.09106 A55 2.10181 0.00000 0.00000 0.00000 0.00000 2.10181 A56 2.09028 -0.00000 0.00000 -0.00000 -0.00000 2.09028 A57 2.09400 0.00000 0.00000 -0.00000 -0.00000 2.09400 A58 2.09695 0.00000 0.00000 0.00000 0.00000 2.09695 A59 2.09222 -0.00000 0.00000 -0.00000 -0.00000 2.09222 A60 2.09169 -0.00000 0.00000 -0.00000 -0.00000 2.09169 A61 2.09049 -0.00000 0.00000 0.00000 0.00000 2.09049 A62 2.10100 0.00000 0.00000 -0.00000 -0.00000 2.10100 A63 2.10747 0.00000 0.00000 0.00000 0.00000 2.10747 A64 2.08015 0.00000 0.00000 0.00000 0.00000 2.08015 A65 2.09555 -0.00000 0.00000 -0.00000 -0.00000 2.09555 A66 2.10181 -0.00000 0.00000 -0.00000 -0.00000 2.10180 A67 2.13590 0.00000 0.00000 0.00000 0.00000 2.13590 A68 2.04547 -0.00000 0.00000 -0.00000 -0.00000 2.04547 A69 2.08975 0.00000 0.00000 0.00000 0.00000 2.08975 A70 2.08893 0.00000 0.00000 0.00000 0.00000 2.08893 A71 2.10449 -0.00000 0.00000 -0.00000 -0.00000 2.10449 A72 2.07042 0.00000 0.00000 0.00000 0.00000 2.07042 A73 2.07429 -0.00000 0.00000 -0.00000 -0.00000 2.07429 A74 2.13847 -0.00000 0.00000 -0.00000 -0.00000 2.13847 A75 2.06400 -0.00000 0.00000 -0.00000 -0.00000 2.06400 A76 2.09697 0.00000 0.00000 0.00000 0.00000 2.09697 A77 2.12219 0.00000 0.00000 -0.00000 -0.00000 2.12219 A78 2.07743 0.00000 0.00000 0.00000 0.00000 2.07743 A79 2.12314 -0.00000 0.00000 -0.00000 -0.00000 2.12314 A80 2.08261 -0.00000 0.00000 0.00000 0.00000 2.08261 A81 2.07537 0.00000 0.00000 0.00000 0.00000 2.07537 A82 2.05636 -0.00000 0.00000 -0.00000 -0.00000 2.05636 A83 2.15123 0.00000 0.00000 0.00000 0.00000 2.15123 A84 3.14006 -0.00000 0.00000 -0.00000 -0.00000 3.14006 A85 3.14322 -0.00000 0.00000 -0.00000 -0.00000 3.14321 D1 -0.00011 -0.00000 0.00000 0.00000 0.00000 -0.00010 D2 3.13486 -0.00000 0.00000 -0.00001 -0.00001 3.13485 D3 0.00582 0.00000 0.00000 -0.00000 -0.00000 0.00582 D4 -3.11403 -0.00000 0.00000 -0.00001 -0.00001 -3.11404 D5 1.19293 0.00000 0.00000 -0.00002 -0.00002 1.19291 D6 -0.90578 -0.00000 0.00000 -0.00002 -0.00002 -0.90580 D7 -2.98556 0.00000 0.00000 -0.00002 -0.00002 -2.98558 D8 0.00637 -0.00000 0.00000 -0.00000 -0.00000 0.00637 D9 3.07665 -0.00000 0.00000 0.00001 0.00001 3.07666 D10 -0.00848 0.00000 0.00000 0.00000 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-0.00000 -0.00302 D121 3.11986 -0.00000 0.00000 0.00000 0.00000 3.11986 D122 0.00151 0.00000 0.00000 0.00000 0.00000 0.00151 D123 -0.01739 -0.00000 0.00000 0.00000 0.00000 -0.01739 D124 -3.13574 0.00000 0.00000 0.00000 0.00000 -3.13574 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000316 0.000006 NO RMS Displacement 0.000058 0.000004 NO Predicted change in Energy=-2.915418D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901172 8.086234 6.690715 2 9 0 -1.728347 11.014407 3.034154 3 9 0 2.309204 9.219930 -0.088475 4 8 0 1.183016 8.321529 4.465773 5 7 0 1.082132 11.276509 4.991509 6 7 0 2.353337 11.065622 5.388029 7 7 0 2.189135 12.999821 4.228916 8 7 0 -0.473195 7.322544 6.508631 9 7 0 3.562778 4.013071 12.045156 10 6 0 2.973080 12.125750 4.907865 11 6 0 1.006486 12.426888 4.299506 12 6 0 0.044212 10.308569 5.234532 13 6 0 0.064051 9.132838 4.228535 14 6 0 -1.251576 8.307422 4.386443 15 6 0 -1.243568 7.077593 3.477973 16 6 0 -1.419516 7.883114 5.814506 17 6 0 -2.169811 7.365850 8.062195 18 6 0 -0.873580 7.026014 7.791389 19 6 0 2.812876 4.526032 11.325789 20 6 0 0.071999 6.389152 8.713281 21 6 0 -0.186768 6.321703 10.085607 22 6 0 0.705692 5.710457 10.944437 23 6 0 1.886747 5.156862 10.440921 24 6 0 2.159097 5.225094 9.072440 25 6 0 1.257311 5.836001 8.221111 26 6 0 0.181199 9.636752 2.802573 27 6 0 1.215615 9.197560 1.983100 28 6 0 1.303566 9.659255 0.682824 29 6 0 0.394434 10.553052 0.148344 30 6 0 -0.638777 11.002689 0.958342 31 6 0 -0.723217 10.538872 2.255434 32 1 0 4.028660 12.277065 5.059602 33 1 0 0.081393 12.794399 3.887323 34 1 0 1.035045 7.887675 5.321158 35 1 0 -2.084296 8.956792 4.115805 36 1 0 -2.728276 7.215712 8.969649 37 1 0 -1.085791 6.764744 10.490622 38 1 0 0.500993 5.664357 12.004120 39 1 0 3.072669 4.797811 8.685278 40 1 0 1.460781 5.884294 7.161758 41 1 0 1.945465 8.504539 2.369579 42 1 0 0.500673 10.889609 -0.871960 43 1 0 -1.373812 11.708029 0.599962 44 1 0 -0.910491 10.826663 5.195725 45 1 0 0.187991 9.910907 6.236567 46 1 0 -0.384017 6.452763 3.711887 47 1 0 -2.151551 6.493615 3.618070 48 1 0 -1.181232 7.376852 2.433257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829094 0.000000 3 F 8.625005 5.410432 0.000000 4 O 4.656858 4.216297 4.776672 0.000000 5 N 5.378835 3.434928 5.616178 3.003078 0.000000 6 N 6.179289 4.712059 5.779326 3.122539 1.348208 7 N 7.490996 4.551482 5.739499 4.791116 2.185591 8 N 2.551755 5.222762 7.406998 2.813231 4.511600 9 N 9.329702 12.578269 13.263024 9.037318 10.424254 10 C 7.348679 5.181631 5.817897 4.227514 2.074583 11 C 6.311018 3.327992 5.588920 4.112515 1.344604 12 C 3.966678 2.912359 5.886402 2.415821 1.439877 13 C 3.993778 2.859989 4.866710 1.402351 2.492778 14 C 2.842492 3.063293 5.791089 2.435925 3.824627 15 C 3.753228 3.991302 5.470955 2.900248 5.032948 16 C 1.733293 4.198896 7.108841 2.963859 4.295427 17 C 1.713126 6.228006 9.483281 5.008894 5.941170 18 C 2.539031 6.266513 8.776994 4.119183 5.452600 19 C 8.173695 11.466164 12.351994 8.007625 9.417405 20 C 3.976255 7.542328 9.512586 4.796849 6.225610 21 C 4.691146 8.609351 10.869293 6.120305 7.218728 22 C 6.062008 9.830006 11.688148 7.001330 8.158431 23 C 6.750514 10.111376 11.294032 6.797996 8.233686 24 C 6.282122 9.224384 9.995179 5.635781 7.377905 25 C 4.969773 7.914200 9.033641 4.503991 6.329309 26 C 5.198343 2.365994 3.613904 2.345141 2.879570 27 C 6.351742 3.615600 2.342618 2.632899 3.659285 28 C 7.499931 4.069114 1.341349 4.014318 4.607527 29 C 7.729737 3.612056 2.345132 4.923592 4.944953 30 C 6.817935 2.344418 3.600645 4.775942 4.393511 31 C 5.516397 1.357507 4.053282 3.665505 3.359985 32 H 8.261124 6.232165 6.229390 4.908827 3.112520 33 H 6.238712 2.677953 5.791972 4.642708 2.127133 34 H 4.172399 4.758484 5.715113 0.970468 3.405155 35 H 2.838190 2.351690 6.086711 3.346844 4.021717 36 H 2.445658 7.117587 10.556643 6.066789 6.843601 37 H 4.413756 8.606476 11.378542 6.623434 7.436139 38 H 6.758142 10.679573 12.733521 8.021994 9.000594 39 H 7.104843 9.676313 9.854783 5.813054 7.718789 40 H 4.908875 7.316126 8.025719 3.644942 5.824890 41 H 6.506695 4.498666 2.585753 2.238046 3.911991 42 H 8.753600 4.499093 2.583111 5.962552 5.904918 43 H 7.248965 2.555797 4.497688 5.740231 5.050104 44 H 3.702399 2.318734 6.393027 3.345339 2.052952 45 H 3.616437 3.891724 6.706947 2.579129 2.052931 46 H 4.228205 4.803659 5.417878 2.552689 5.201494 47 H 3.541117 4.577949 6.408558 3.896051 5.934569 48 H 4.646220 3.727227 4.683932 3.257792 5.184090 6 7 8 9 10 6 N 0.000000 7 N 2.260892 0.000000 8 N 4.822412 6.672074 0.000000 9 N 9.773359 11.989253 7.608863 0.000000 10 C 1.318526 1.356297 6.124545 10.821470 0.000000 11 C 2.202711 1.316014 5.755346 11.718448 2.080451 12 C 2.434902 3.585358 3.287459 9.919586 3.462243 13 C 3.212617 4.412430 2.960513 9.977609 4.228648 14 C 4.648251 5.820817 2.465673 10.013758 5.718324 15 C 5.700036 6.886229 3.136616 10.290232 6.731167 16 C 4.954257 6.458881 1.300605 8.866876 6.173885 17 C 6.426379 8.089256 2.300858 7.743880 7.684776 18 C 5.701541 7.599856 1.376120 6.844972 7.008482 19 C 8.845021 11.070671 6.467128 1.158867 9.948423 20 C 6.175045 8.263942 2.455390 5.378912 7.470343 21 C 7.143118 9.194727 3.725383 4.819617 8.395273 22 C 7.890893 10.021659 4.864666 3.500806 9.096001 23 C 7.788637 10.009618 5.071727 2.586679 8.964387 24 C 6.908283 9.160077 4.231001 3.503764 8.100945 25 C 6.047856 8.253862 2.852551 4.823025 7.313167 26 C 3.666666 4.168512 4.417992 11.335176 4.292082 27 C 4.046926 4.522015 5.181524 11.559977 4.496358 28 C 5.021836 4.951603 6.523582 12.887436 5.169317 29 C 5.617324 5.085145 7.186252 13.940728 5.637006 30 C 5.345918 4.762591 6.661576 13.763185 5.468593 31 C 4.422194 4.293331 5.338254 12.521760 4.818318 32 H 2.093362 2.143891 6.849355 10.830910 1.077111 33 H 3.225294 2.145101 6.092620 12.481266 3.138543 34 H 3.441179 5.353406 2.001062 8.161748 4.678469 35 H 5.075264 5.883969 3.315423 10.918078 6.020524 36 H 7.312496 8.950497 3.339673 7.700195 8.550557 37 H 7.507437 9.423921 4.067269 5.621163 8.739680 38 H 8.739422 10.821860 5.822287 3.478930 9.910482 39 H 7.118620 9.376181 4.866746 3.484939 8.244845 40 H 5.548777 7.730640 2.497078 5.636262 6.806090 41 H 3.979515 4.870736 4.937486 10.789150 4.540051 42 H 6.530759 5.772593 8.255028 14.950423 6.406811 43 H 6.101632 5.247154 7.413228 14.648371 6.134166 44 H 3.278209 3.907047 3.767465 10.646589 4.105194 45 H 2.596556 4.192449 2.685295 8.939427 3.798381 46 H 5.619699 7.053537 2.930230 9.537959 6.699496 47 H 6.658079 7.845088 3.443740 10.479619 7.723106 48 H 5.901769 6.797172 4.136778 11.234289 6.777465 11 12 13 14 15 11 C 0.000000 12 C 2.507492 0.000000 13 C 3.426950 1.547504 0.000000 14 C 4.698553 2.530398 1.561128 0.000000 15 C 5.861110 3.896548 2.548969 1.529007 0.000000 16 C 5.369040 2.891661 2.505611 1.499202 2.477743 17 C 7.061218 4.642970 4.775913 3.903955 4.685735 18 C 6.700547 4.260872 4.244030 3.657669 4.329561 19 C 10.726379 8.843452 8.896612 8.886687 9.195292 20 C 7.537170 5.240639 5.257454 4.914584 5.441793 21 C 8.495651 6.283421 6.501591 6.128406 6.734168 22 C 9.452832 7.360924 7.564902 7.320001 7.836884 23 C 9.557464 7.552583 7.597654 7.512111 7.872148 24 C 8.716378 6.711482 6.566818 6.564450 6.804993 25 C 7.673441 5.513178 5.313537 5.206450 5.503935 26 C 3.272119 2.526763 1.516911 2.515672 3.005898 27 C 3.979703 3.630198 2.524335 3.557448 3.574421 28 C 4.563818 4.767140 3.792832 4.698191 4.578835 29 C 4.595434 5.104091 4.332911 5.070867 5.084123 30 C 3.987306 4.385667 3.832032 4.403619 4.703264 31 C 3.276386 3.084965 2.547518 3.130452 3.707535 32 H 3.119892 4.447629 5.127861 6.640189 7.571820 33 H 1.077384 2.827668 3.677466 4.707323 5.882598 34 H 4.652853 2.617247 1.920179 2.505697 3.040664 35 H 4.650618 2.758514 2.158494 1.090114 2.155236 36 H 7.931900 5.586014 5.826717 4.937434 5.690513 37 H 8.646815 6.439106 6.792919 6.298281 7.021397 38 H 10.263938 8.222206 8.525316 8.251442 8.816796 39 H 9.039188 7.172702 6.907012 7.035372 7.137460 40 H 7.155725 5.029421 4.594311 4.575019 4.723106 41 H 4.471143 3.882943 2.718491 3.785190 3.665330 42 H 5.418777 6.151033 5.412202 6.114644 6.041172 43 H 4.457488 5.044653 4.676066 5.090826 5.453518 44 H 2.653061 1.086915 2.180420 2.667930 4.137286 45 H 3.279069 1.087603 2.157068 2.840154 4.205576 46 H 6.161896 4.167621 2.765952 2.155793 1.088097 47 H 6.755833 4.689158 3.499580 2.165698 1.088619 48 H 5.811356 4.236015 2.803077 2.164681 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.425409 0.000000 18 C 2.222775 1.367128 0.000000 19 C 7.717342 6.598695 5.686110 0.000000 20 C 3.586005 2.530527 1.466151 4.220049 0.000000 21 C 4.711684 3.019420 2.496237 3.709494 1.398137 22 C 5.962645 4.395016 3.763842 2.447144 2.416662 23 C 6.306151 5.195539 4.258304 1.427814 2.792237 24 C 5.521383 4.933850 3.752537 2.448202 2.416610 25 C 4.140993 3.756442 2.478203 3.711445 1.397559 26 C 3.835268 6.192566 5.728595 10.280583 6.745020 27 C 4.832324 7.195253 6.543437 10.566941 7.381758 28 C 6.074867 8.472259 7.887054 11.912207 8.757772 29 C 6.521072 8.908572 8.512579 12.927069 9.528913 30 C 5.824400 8.126216 7.909463 12.702163 9.051464 31 C 4.494983 6.773417 6.558168 11.442444 7.717274 32 H 7.039837 8.459116 7.685581 10.041003 7.979477 33 H 5.485206 7.208788 7.030503 11.452408 8.019797 34 H 2.503654 4.249316 3.238417 7.107525 3.831387 35 H 2.116672 4.255867 4.324772 9.777412 5.690269 36 H 3.480403 1.076056 2.205488 6.594704 2.930949 37 H 4.819563 2.726479 2.720139 4.572629 2.154180 38 H 6.850004 5.056387 4.635803 2.664717 3.396908 39 H 6.159558 5.870831 4.619179 2.667143 3.396641 40 H 3.755859 4.023306 2.673799 4.583906 2.142620 41 H 4.855593 7.116037 6.287215 9.838425 6.944587 42 H 7.578586 9.968324 9.584860 13.950859 10.597864 43 H 6.467112 8.670240 8.595820 13.570291 9.808505 44 H 3.050651 4.666879 4.602582 9.546679 5.747172 45 H 2.621862 3.920391 3.444853 7.860475 4.307009 46 H 2.745755 4.790404 4.148569 8.479618 5.022543 47 H 2.700169 4.528948 4.396958 9.376878 5.560239 48 H 3.427233 5.715098 5.378411 10.156632 6.479570 21 22 23 24 25 21 C 0.000000 22 C 1.381194 0.000000 23 C 2.404696 1.398172 0.000000 24 C 2.780672 2.419161 1.396987 0.000000 25 C 2.407823 2.781465 2.405198 1.382456 0.000000 26 C 8.010464 9.054327 9.017909 7.917452 6.705542 27 C 8.711363 9.629407 9.397468 8.181038 7.086226 28 C 10.088244 11.011411 10.762532 9.527821 8.452525 29 C 10.816252 11.836522 11.716784 10.542327 9.389607 30 C 10.267565 11.381451 11.422402 10.346366 9.112499 31 C 8.909764 10.042616 10.138054 9.111286 7.850401 32 H 8.859847 9.423043 9.178436 8.326370 7.691738 33 H 8.965848 10.018725 10.224526 9.407267 8.281535 34 H 5.161885 6.039041 5.864700 4.735498 3.559283 35 H 6.795796 8.059339 8.379483 7.516660 6.144852 36 H 2.916140 4.237654 5.263263 5.278213 4.283551 37 H 1.081002 2.127646 3.379901 3.861484 3.391662 38 H 2.141451 1.080256 2.149756 3.396617 3.861688 39 H 3.860971 3.396955 2.148863 1.080315 2.142152 40 H 3.384470 3.861223 3.385782 2.138433 1.079797 41 H 8.297485 9.103412 8.738246 7.465168 6.468004 42 H 11.891451 12.903213 12.758012 11.564091 10.430504 43 H 10.972649 12.136860 12.263503 11.238006 9.974239 44 H 6.688002 7.863542 8.214819 7.471871 6.225675 45 H 5.276167 6.330548 6.569879 5.821020 4.656901 46 H 6.378118 7.351753 7.219116 6.058888 4.838125 47 H 6.761579 7.902710 8.040277 7.066893 5.765482 48 H 7.788501 8.875671 8.857964 7.737351 6.466836 26 27 28 29 30 26 C 0.000000 27 C 1.390843 0.000000 28 C 2.398656 1.382612 0.000000 29 C 2.816027 2.424465 1.382412 0.000000 30 C 2.437074 2.783413 2.377692 1.387730 0.000000 31 C 1.389657 2.373258 2.711950 2.385199 1.380110 32 H 5.183473 5.182802 5.782322 6.348250 6.342660 33 H 3.340266 4.224900 4.646681 4.370537 3.508247 34 H 3.183017 3.590409 4.972398 5.854283 5.615973 35 H 2.705437 3.936472 4.874056 4.942965 4.030483 36 H 7.235973 8.264010 9.534051 9.935019 9.104298 37 H 8.304204 9.142921 10.501435 11.113284 10.441474 38 H 10.027495 10.649650 12.032251 12.824591 12.320961 39 H 8.147526 8.229558 9.529042 10.638374 10.582102 40 H 5.892433 6.152750 7.500109 8.492489 8.311948 41 H 2.140567 1.078112 2.142556 3.396468 3.861431 42 H 3.895370 3.394929 2.139103 1.079619 2.158967 43 H 3.399962 3.862727 3.372343 2.159775 1.079916 44 H 2.887014 4.182734 5.160539 5.220513 4.249733 45 H 3.444927 4.433605 5.670263 6.125474 5.452998 46 H 3.359182 3.616826 4.722790 5.487914 5.324353 47 H 3.998258 4.617603 5.529447 5.916086 5.449256 48 H 2.664538 3.043435 3.801001 4.218034 3.951750 31 32 33 34 35 31 C 0.000000 32 H 5.784895 0.000000 33 H 2.897907 4.150035 0.000000 34 H 4.418030 5.319482 5.200123 0.000000 35 H 2.795799 7.020199 4.412442 3.510865 0.000000 36 H 7.755278 9.303867 8.052703 5.284468 5.196718 37 H 9.066081 9.275736 9.017906 5.699323 6.814718 38 H 10.967974 10.217567 10.811843 7.063309 8.930250 39 H 9.418674 8.366522 9.793545 5.001647 8.048074 40 H 7.106824 7.202818 7.770083 2.753651 5.593357 41 H 3.357589 5.080146 4.917440 3.149794 4.415066 42 H 3.376613 7.039543 5.143423 6.903034 5.941014 43 H 2.128566 7.028435 3.755604 6.533559 4.520536 44 H 2.960272 5.149506 2.562760 3.526824 2.457735 45 H 4.132076 4.662047 3.720865 2.376750 3.251347 46 H 4.351160 7.430380 6.361111 2.581174 3.053565 47 H 4.501224 8.586112 6.690173 3.872765 2.513862 48 H 3.199964 7.619236 5.749639 3.675975 2.478447 36 37 38 39 40 36 H 0.000000 37 H 2.283525 0.000000 38 H 4.694986 2.453448 0.000000 39 H 6.291110 4.941749 4.287089 0.000000 40 H 4.752824 4.282705 4.941461 2.469766 0.000000 41 H 8.189374 8.841195 10.147783 7.409350 5.483208 42 H 10.990037 12.191787 13.895924 11.621789 9.513969 43 H 9.595163 11.060931 13.042073 11.527994 9.219977 44 H 5.530444 6.675766 8.660019 8.024313 5.823678 45 H 4.820626 5.442229 7.169088 6.360920 4.323145 46 H 5.807039 6.822102 8.376512 6.278707 3.953232 47 H 5.430785 6.959980 8.834562 7.472939 5.096855 48 H 6.718908 8.081146 9.867316 7.989674 5.618423 41 42 43 44 45 41 H 0.000000 42 H 4.275928 0.000000 43 H 4.940799 2.519933 0.000000 44 H 4.640673 6.229940 4.702394 0.000000 45 H 4.474391 7.182394 6.118839 1.768791 0.000000 46 H 3.382019 6.440491 6.187212 4.648650 4.319717 47 H 4.731605 6.820515 6.074864 4.775409 4.899782 48 H 3.324450 5.108104 4.707139 4.427835 4.770888 46 47 48 46 H 0.000000 47 H 1.770494 0.000000 48 H 1.767593 1.767882 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393420 0.0703521 0.0656438 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.7056528498 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.6658303055 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65150.chk" B after Tr= 0.000024 -0.000026 0.000028 Rot= 1.000000 0.000001 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 4.02D-15 for 1270 227. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 3255 2953. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54787844 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 -0.000000292 0.000000568 -0.000000379 2 9 0.000000928 0.000000999 0.000000323 3 9 0.000001032 0.000000751 0.000000451 4 8 0.000000274 -0.000000194 0.000000200 5 7 0.000000410 -0.000000010 0.000000828 6 7 0.000000776 -0.000000329 0.000001147 7 7 0.000001606 -0.000000067 0.000001552 8 7 -0.000000377 0.000000016 -0.000000649 9 7 -0.000002178 -0.000002302 -0.000000589 10 6 0.000000923 -0.000000564 0.000000776 11 6 0.000001028 -0.000000292 0.000000852 12 6 0.000000630 0.000000021 0.000000318 13 6 0.000000059 0.000000717 0.000000141 14 6 0.000000256 0.000000583 -0.000000456 15 6 -0.000000096 0.000000895 -0.000000472 16 6 -0.000000111 0.000000215 -0.000000275 17 6 -0.000000836 0.000000128 -0.000000591 18 6 -0.000000866 -0.000000151 -0.000000631 19 6 -0.000002124 -0.000001668 -0.000000829 20 6 -0.000001053 -0.000000672 -0.000000464 21 6 -0.000001153 -0.000000918 -0.000000367 22 6 -0.000001220 -0.000001469 -0.000000722 23 6 -0.000001569 -0.000001569 -0.000000339 24 6 -0.000001459 -0.000001280 -0.000000175 25 6 -0.000000872 -0.000001017 -0.000000502 26 6 0.000000859 0.000000462 0.000000214 27 6 0.000000714 0.000000478 0.000000364 28 6 0.000000876 0.000000949 0.000000292 29 6 0.000001370 0.000001130 0.000000470 30 6 0.000001255 0.000001226 0.000000477 31 6 0.000000933 0.000001120 0.000000161 32 1 0.000000966 -0.000000837 0.000001463 33 1 0.000001238 0.000000568 0.000000824 34 1 -0.000000135 -0.000000104 -0.000000135 35 1 0.000000272 0.000000894 -0.000000260 36 1 -0.000000834 -0.000000104 -0.000000724 37 1 -0.000001216 -0.000000727 -0.000000635 38 1 -0.000001693 -0.000001495 -0.000000720 39 1 -0.000001471 -0.000001395 -0.000000426 40 1 -0.000000939 -0.000000644 -0.000000490 41 1 0.000000473 0.000000333 0.000000285 42 1 0.000001553 0.000001379 0.000000568 43 1 0.000001498 0.000001525 0.000000473 44 1 0.000000614 0.000000406 0.000000305 45 1 0.000000183 -0.000000193 0.000000282 46 1 -0.000000244 0.000000557 -0.000000589 47 1 -0.000000227 0.000001063 -0.000000824 48 1 0.000000242 0.000001014 -0.000000523 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002302 RMS 0.000000868 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000540 RMS 0.000000093 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 18 111 DE= 6.82D-12 DEPred=-2.92D-11 R=-2.34D-01 Trust test=-2.34D-01 RLast= 1.72D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 0 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00168 0.00212 0.00309 0.00358 0.00687 Eigenvalues --- 0.00857 0.01144 0.01372 0.01699 0.01774 Eigenvalues --- 0.01838 0.01881 0.01944 0.02113 0.02126 Eigenvalues --- 0.02183 0.02193 0.02221 0.02231 0.02236 Eigenvalues --- 0.02247 0.02257 0.02267 0.02281 0.02294 Eigenvalues --- 0.02309 0.02318 0.02319 0.02335 0.02403 Eigenvalues --- 0.02503 0.02588 0.02659 0.03762 0.04562 Eigenvalues --- 0.04873 0.05004 0.05386 0.05452 0.05585 Eigenvalues --- 0.05706 0.06010 0.06422 0.06740 0.07207 Eigenvalues --- 0.07633 0.08066 0.08267 0.09507 0.12796 Eigenvalues --- 0.15260 0.15466 0.15885 0.15919 0.15998 Eigenvalues --- 0.16000 0.16002 0.16003 0.16006 0.16020 Eigenvalues --- 0.16031 0.16138 0.16232 0.16701 0.17151 Eigenvalues --- 0.19008 0.19612 0.20935 0.22060 0.22173 Eigenvalues --- 0.22681 0.22993 0.23080 0.23787 0.24082 Eigenvalues --- 0.24485 0.24647 0.24894 0.25002 0.25009 Eigenvalues --- 0.25607 0.25742 0.25976 0.26427 0.27414 Eigenvalues --- 0.29689 0.29824 0.30595 0.30959 0.32506 Eigenvalues --- 0.33759 0.34227 0.34794 0.34986 0.35046 Eigenvalues --- 0.35135 0.35324 0.35515 0.35890 0.35954 Eigenvalues --- 0.35991 0.36021 0.36034 0.36079 0.36178 Eigenvalues --- 0.36504 0.36573 0.36621 0.37329 0.38280 Eigenvalues --- 0.39225 0.41238 0.41826 0.42929 0.43257 Eigenvalues --- 0.43443 0.44235 0.46137 0.46460 0.47175 Eigenvalues --- 0.47258 0.47526 0.47984 0.48339 0.48571 Eigenvalues --- 0.48842 0.49961 0.51069 0.52382 0.52816 Eigenvalues --- 0.53051 0.53695 0.54928 0.56168 0.60910 Eigenvalues --- 0.64600 0.68246 1.29370 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 111 110 109 108 107 106 105 104 103 102 RFO step: Lambda=-1.33218904D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.33768 0.66232 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003895 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27545 0.00000 0.00000 0.00000 0.00000 3.27545 R2 3.23734 -0.00000 0.00000 -0.00000 0.00000 3.23734 R3 2.56532 0.00000 -0.00000 -0.00000 -0.00000 2.56532 R4 2.53478 0.00000 -0.00000 0.00000 0.00000 2.53478 R5 2.65006 0.00000 0.00000 0.00000 0.00000 2.65006 R6 1.83392 -0.00000 -0.00000 -0.00000 -0.00000 1.83392 R7 2.54774 0.00000 0.00000 0.00000 0.00000 2.54774 R8 2.54093 0.00000 -0.00000 -0.00000 -0.00000 2.54093 R9 2.72097 -0.00000 -0.00000 0.00000 -0.00000 2.72097 R10 2.49165 -0.00000 -0.00000 0.00000 -0.00000 2.49165 R11 2.56303 -0.00000 -0.00000 -0.00000 -0.00000 2.56303 R12 2.48691 0.00000 0.00000 0.00000 0.00000 2.48691 R13 2.45779 -0.00000 0.00000 -0.00000 0.00000 2.45779 R14 2.60049 0.00000 -0.00000 -0.00000 -0.00000 2.60049 R15 2.18994 -0.00000 0.00000 -0.00000 -0.00000 2.18994 R16 2.03545 -0.00000 0.00000 -0.00000 0.00000 2.03545 R17 2.03596 0.00000 0.00000 0.00000 0.00000 2.03596 R18 2.92436 -0.00000 -0.00000 -0.00000 -0.00000 2.92436 R19 2.05397 0.00000 0.00000 -0.00000 0.00000 2.05397 R20 2.05527 0.00000 0.00000 -0.00000 0.00000 2.05527 R21 2.95011 -0.00000 0.00000 0.00000 0.00000 2.95011 R22 2.86655 -0.00000 -0.00000 -0.00000 -0.00000 2.86655 R23 2.88940 -0.00000 -0.00000 -0.00000 -0.00000 2.88940 R24 2.83308 0.00000 -0.00000 -0.00000 -0.00000 2.83308 R25 2.06002 0.00000 -0.00000 0.00000 -0.00000 2.06002 R26 2.05621 0.00000 0.00000 -0.00000 -0.00000 2.05621 R27 2.05719 -0.00000 -0.00000 0.00000 -0.00000 2.05719 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58350 0.00000 0.00000 -0.00000 -0.00000 2.58350 R30 2.03345 0.00000 0.00000 0.00000 0.00000 2.03345 R31 2.77062 0.00000 -0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000228 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-4.882986D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901154 8.086271 6.690728 2 9 0 -1.728364 11.014387 3.034136 3 9 0 2.309228 9.219944 -0.088460 4 8 0 1.183024 8.321552 4.465786 5 7 0 1.082108 11.276528 4.991512 6 7 0 2.353309 11.065657 5.388057 7 7 0 2.189112 12.999837 4.228912 8 7 0 -0.473191 7.322538 6.508628 9 7 0 3.562761 4.013012 12.045135 10 6 0 2.973052 12.125782 4.907887 11 6 0 1.006466 12.426896 4.299490 12 6 0 0.044193 10.308582 5.234529 13 6 0 0.064051 9.132847 4.228537 14 6 0 -1.251568 8.307417 4.386442 15 6 0 -1.243540 7.077581 3.477982 16 6 0 -1.419510 7.883118 5.814508 17 6 0 -2.169794 7.365886 8.062208 18 6 0 -0.873571 7.026025 7.791392 19 6 0 2.812863 4.525987 11.325773 20 6 0 0.072004 6.389151 8.713280 21 6 0 -0.186735 6.321749 10.085613 22 6 0 0.705719 5.710488 10.944439 23 6 0 1.886740 5.156833 10.440911 24 6 0 2.159063 5.225020 9.072422 25 6 0 1.257283 5.835941 8.221098 26 6 0 0.181201 9.636755 2.802573 27 6 0 1.215627 9.197571 1.983108 28 6 0 1.303579 9.659261 0.682831 29 6 0 0.394439 10.553043 0.148340 30 6 0 -0.638782 11.002671 0.958330 31 6 0 -0.723223 10.538860 2.255424 32 1 0 4.028628 12.277108 5.059641 33 1 0 0.081378 12.794395 3.887285 34 1 0 1.035049 7.887692 5.321167 35 1 0 -2.084294 8.956775 4.115795 36 1 0 -2.728253 7.215760 8.969667 37 1 0 -1.085730 6.764838 10.490637 38 1 0 0.501043 5.664423 12.004128 39 1 0 3.072610 4.797690 8.685251 40 1 0 1.460730 5.884200 7.161738 41 1 0 1.945484 8.504561 2.369596 42 1 0 0.500679 10.889595 -0.871965 43 1 0 -1.373824 11.708000 0.599943 44 1 0 -0.910513 10.826668 5.195711 45 1 0 0.187966 9.910925 6.236566 46 1 0 -0.383987 6.452759 3.711911 47 1 0 -2.151521 6.493599 3.618072 48 1 0 -1.181192 7.376832 2.433264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829075 0.000000 3 F 8.625004 5.410432 0.000000 4 O 4.656848 4.216296 4.776673 0.000000 5 N 5.378797 3.434937 5.616180 3.003075 0.000000 6 N 6.179245 4.712072 5.779346 3.122541 1.348209 7 N 7.490960 4.551496 5.739488 4.791104 2.185591 8 N 2.551755 5.222768 7.406996 2.813234 4.511612 9 N 9.329700 12.578288 13.263017 9.037322 10.424294 10 C 7.348638 5.181646 5.817907 4.227508 2.074583 11 C 6.310986 3.328002 5.588903 4.112502 1.344604 12 C 3.966643 2.912361 5.886402 2.415821 1.439877 13 C 3.993764 2.859988 4.866710 1.402351 2.492778 14 C 2.842494 3.063291 5.791090 2.435926 3.824628 15 C 3.753249 3.991302 5.470958 2.900247 5.032948 16 C 1.733293 4.198893 7.108841 2.963858 4.295422 17 C 1.713126 6.227995 9.483278 5.008886 5.941142 18 C 2.539030 6.266513 8.776991 4.119178 5.452595 19 C 8.173693 11.466181 12.351987 8.007628 9.417440 20 C 3.976255 7.542334 9.512581 4.796847 6.225618 21 C 4.691147 8.609344 10.869275 6.120287 7.218703 22 C 6.062008 9.830005 11.688131 7.001316 8.158420 23 C 6.750512 10.111391 11.294026 6.797998 8.233714 24 C 6.282119 9.224410 9.995185 5.635801 7.377968 25 C 4.969770 7.914225 9.033649 4.504014 6.329368 26 C 5.198333 2.365994 3.613904 2.345141 2.879573 27 C 6.351737 3.615600 2.342618 2.632899 3.659287 28 C 7.499928 4.069113 1.341349 4.014318 4.607531 29 C 7.729731 3.612056 2.345132 4.923592 4.944960 30 C 6.817925 2.344418 3.600646 4.775942 4.393520 31 C 5.516384 1.357507 4.053282 3.665505 3.359993 32 H 8.261080 6.232182 6.229409 4.908824 3.112520 33 H 6.238687 2.677957 5.791940 4.642694 2.127133 34 H 4.172389 4.758485 5.715111 0.970468 3.405158 35 H 2.838189 2.351688 6.086711 3.346844 4.021721 36 H 2.445659 7.117575 10.556640 6.066779 6.843568 37 H 4.413758 8.606454 11.378514 6.623401 7.436078 38 H 6.758144 10.679565 12.733497 8.021972 9.000563 39 H 7.104839 9.676350 9.854800 5.813091 7.718883 40 H 4.908870 7.316162 8.025740 3.644991 5.824984 41 H 6.506693 4.498666 2.585754 2.238046 3.911989 42 H 8.753595 4.499093 2.583111 5.962552 5.904925 43 H 7.248953 2.555797 4.497688 5.740231 5.050114 44 H 3.702364 2.318733 6.393024 3.345339 2.052952 45 H 3.616392 3.891723 6.706949 2.579130 2.052930 46 H 4.228220 4.803662 5.417891 2.552692 5.201496 47 H 3.541154 4.577944 6.408558 3.896052 5.934569 48 H 4.646243 3.727230 4.683928 3.257784 5.184090 6 7 8 9 10 6 N 0.000000 7 N 2.260892 0.000000 8 N 4.822419 6.672083 0.000000 9 N 9.773395 11.989299 7.608861 0.000000 10 C 1.318526 1.356297 6.124551 10.821511 0.000000 11 C 2.202711 1.316014 5.755358 11.718494 2.080451 12 C 2.434902 3.585358 3.287473 9.919621 3.462243 13 C 3.212622 4.412425 2.960518 9.977620 4.228648 14 C 4.648253 5.820816 2.465671 10.013753 5.718325 15 C 5.700040 6.886226 3.136600 10.290200 6.731167 16 C 4.954248 6.458876 1.300605 8.866874 6.173877 17 C 6.426340 8.089229 2.300858 7.743878 7.684739 18 C 5.701526 7.599850 1.376120 6.844970 7.008469 19 C 8.845051 11.070710 6.467127 1.158867 9.948457 20 C 6.175044 8.263950 2.455389 5.378910 7.470343 21 C 7.143075 9.194698 3.725380 4.819617 8.395231 22 C 7.890866 10.021645 4.864664 3.500806 9.095975 23 C 7.788659 10.009649 5.071725 2.586679 8.964412 24 C 6.908351 9.160146 4.231002 3.503763 8.101015 25 C 6.047918 8.253924 2.852553 4.823024 7.313230 26 C 3.666680 4.168509 4.417995 11.335183 4.292090 27 C 4.046942 4.522005 5.181524 11.559977 4.496364 28 C 5.021856 4.951597 6.523581 12.887435 5.169330 29 C 5.617346 5.085146 7.186252 13.940732 5.637024 30 C 5.345938 4.762600 6.661578 13.763195 5.468613 31 C 4.422211 4.293338 5.338257 12.521772 4.818333 32 H 2.093362 2.143891 6.849358 10.830948 1.077111 33 H 3.225294 2.145101 6.092635 12.481315 3.138543 34 H 3.441183 5.353402 2.001063 8.161753 4.678468 35 H 5.075268 5.883973 3.315424 10.918079 6.020528 36 H 7.312449 8.950463 3.339673 7.700191 8.550512 37 H 7.507353 9.423853 4.067263 5.621163 8.739596 38 H 8.739371 10.821823 5.822283 3.478930 9.910430 39 H 7.118728 9.376286 4.866749 3.484938 8.244957 40 H 5.548885 7.730737 2.497082 5.636261 6.806196 41 H 3.979527 4.870720 4.937485 10.789145 4.540050 42 H 6.530782 5.772596 8.255028 14.950425 6.406830 43 H 6.101653 5.247168 7.413231 14.648384 6.134188 44 H 3.278208 3.907050 3.767484 10.646629 4.105195 45 H 2.596552 4.192450 2.685311 8.939468 3.798379 46 H 5.619704 7.053535 2.930205 9.537914 6.699497 47 H 6.658082 7.845085 3.443726 10.479586 7.723106 48 H 5.901773 6.797167 4.136763 11.234253 6.777465 11 12 13 14 15 11 C 0.000000 12 C 2.507492 0.000000 13 C 3.426943 1.547503 0.000000 14 C 4.698551 2.530397 1.561129 0.000000 15 C 5.861106 3.896547 2.548969 1.529006 0.000000 16 C 5.369036 2.891657 2.505610 1.499202 2.477743 17 C 7.061196 4.642949 4.775903 3.903956 4.685744 18 C 6.700546 4.260871 4.244028 3.657667 4.329554 19 C 10.726419 8.843483 8.896622 8.886682 9.195263 20 C 7.537183 5.240651 5.257457 4.914582 5.441777 21 C 8.495632 6.283406 6.501578 6.128401 6.734160 22 C 9.452827 7.360921 7.564895 7.319996 7.836871 23 C 9.557497 7.552610 7.597663 7.512107 7.872122 24 C 8.716443 6.711535 6.566842 6.564449 6.804957 25 C 7.673500 5.513229 5.313562 5.206449 5.503901 26 C 3.272111 2.526763 1.516911 2.515673 3.005900 27 C 3.979687 3.630198 2.524335 3.557449 3.574424 28 C 4.563804 4.767140 3.792832 4.698191 4.578838 29 C 4.595427 5.104091 4.332911 5.070867 5.084125 30 C 3.987305 4.385669 3.832032 4.403618 4.703266 31 C 3.276386 3.084967 2.547517 3.130451 3.707536 32 H 3.119893 4.447628 5.127863 6.640189 7.571821 33 H 1.077384 2.827669 3.677456 4.707321 5.882592 34 H 4.652850 2.617252 1.920180 2.505694 3.040655 35 H 4.650621 2.758515 2.158494 1.090114 2.155236 36 H 7.931874 5.585989 5.826706 4.937435 5.690525 37 H 8.646762 6.439062 6.792891 6.298274 7.021399 38 H 10.263914 8.222189 8.525300 8.251436 8.816787 39 H 9.039282 7.172776 6.907048 7.035372 7.137415 40 H 7.155815 5.029500 4.594354 4.575020 4.723060 41 H 4.471124 3.882942 2.718491 3.785192 3.665333 42 H 5.418769 6.151034 5.412202 6.114643 6.041175 43 H 4.457493 5.044654 4.676066 5.090824 5.453519 44 H 2.653064 1.086915 2.180420 2.667932 4.137288 45 H 3.279072 1.087603 2.157068 2.840151 4.205572 46 H 6.161892 4.167622 2.765956 2.155793 1.088097 47 H 6.755829 4.689157 3.499580 2.165697 1.088619 48 H 5.811350 4.236013 2.803074 2.164681 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.425409 0.000000 18 C 2.222775 1.367128 0.000000 19 C 7.717341 6.598693 5.686109 0.000000 20 C 3.586005 2.530526 1.466151 4.220048 0.000000 21 C 4.711682 3.019423 2.496237 3.709494 1.398137 22 C 5.962643 4.395017 3.763842 2.447144 2.416661 23 C 6.306149 5.195538 4.258304 1.427813 2.792236 24 C 5.521383 4.933847 3.752536 2.448202 2.416609 25 C 4.140993 3.756439 2.478202 3.711444 1.397559 26 C 3.835266 6.192559 5.728592 10.280590 6.745021 27 C 4.832324 7.195248 6.543434 10.566941 7.381755 28 C 6.074867 8.472255 7.887050 11.912206 8.757769 29 C 6.521071 8.908567 8.512576 12.927072 9.528912 30 C 5.824398 8.126210 7.909461 12.702171 9.051466 31 C 4.494981 6.773409 6.558167 11.442454 7.717277 32 H 7.039828 8.459075 7.685564 10.041034 7.979473 33 H 5.485206 7.208777 7.030510 11.452453 8.019817 34 H 2.503650 4.249306 3.238412 7.107529 3.831385 35 H 2.116673 4.255868 4.324773 9.777413 5.690271 36 H 3.480403 1.076056 2.205487 6.594701 2.930948 37 H 4.819558 2.726485 2.720139 4.572629 2.154179 38 H 6.850001 5.056389 4.635802 2.664717 3.396908 39 H 6.159559 5.870827 4.619178 2.667142 3.396641 40 H 3.755860 4.023300 2.673798 4.583906 2.142620 41 H 4.855594 7.116033 6.287211 9.838420 6.944582 42 H 7.578585 9.968320 9.584858 13.950860 10.597862 43 H 6.467109 8.670232 8.595818 13.570302 9.808507 44 H 3.050651 4.666863 4.602587 9.546715 5.747190 45 H 2.621853 3.920360 3.444850 7.860513 4.307023 46 H 2.745751 4.790406 4.148553 8.479575 5.022516 47 H 2.700173 4.528969 4.396957 9.376847 5.560226 48 H 3.427233 5.715108 5.378404 10.156599 6.479553 21 22 23 24 25 21 C 0.000000 22 C 1.381194 0.000000 23 C 2.404696 1.398172 0.000000 24 C 2.780672 2.419161 1.396987 0.000000 25 C 2.407824 2.781466 2.405197 1.382456 0.000000 26 C 8.010450 9.054318 9.017914 7.917471 6.705561 27 C 8.711347 9.629393 9.397467 8.181051 7.086240 28 C 10.088228 11.011397 10.762530 9.527832 8.452537 29 C 10.816239 11.836511 11.716785 10.542341 9.389620 30 C 10.267555 11.381444 11.422409 10.346385 9.112516 31 C 8.909753 10.042611 10.138063 9.111307 7.850421 32 H 8.859796 9.423008 9.178456 8.326441 7.691800 33 H 8.965841 10.018731 10.224563 9.407330 8.281592 34 H 5.161868 6.039028 5.864703 4.735519 3.559307 35 H 6.795795 8.059339 8.379485 7.516663 6.144856 36 H 2.916146 4.237656 5.263259 5.278206 4.283544 37 H 1.081002 2.127647 3.379902 3.861484 3.391662 38 H 2.141451 1.080256 2.149756 3.396617 3.861688 39 H 3.860971 3.396955 2.148863 1.080315 2.142152 40 H 3.384470 3.861224 3.385782 2.138434 1.079798 41 H 8.297467 9.103395 8.738241 7.465178 6.468016 42 H 11.891437 12.903201 12.758013 11.564103 10.430516 43 H 10.972640 12.136856 12.263512 11.238026 9.974257 44 H 6.687997 7.863548 8.214851 7.471924 6.225726 45 H 5.276149 6.330546 6.569912 5.821083 4.656962 46 H 6.378099 7.351727 7.219077 6.058839 4.838078 47 H 6.761583 7.902705 8.040250 7.066849 5.765440 48 H 7.788491 8.875654 8.857935 7.737313 6.466801 26 27 28 29 30 26 C 0.000000 27 C 1.390842 0.000000 28 C 2.398655 1.382612 0.000000 29 C 2.816027 2.424465 1.382412 0.000000 30 C 2.437074 2.783414 2.377692 1.387731 0.000000 31 C 1.389658 2.373258 2.711950 2.385199 1.380110 32 H 5.183485 5.182815 5.782342 6.348275 6.342685 33 H 3.340247 4.224873 4.646651 4.370512 3.508230 34 H 3.183017 3.590408 4.972397 5.854282 5.615973 35 H 2.705437 3.936472 4.874055 4.942964 4.030481 36 H 7.235965 8.264005 9.534046 9.935013 9.104291 37 H 8.304177 9.142892 10.501407 11.113258 10.441450 38 H 10.027478 10.649629 12.032230 12.824573 12.320947 39 H 8.147557 8.229584 9.529064 10.638399 10.582132 40 H 5.892468 6.152780 7.500135 8.492516 8.311977 41 H 2.140567 1.078112 2.142557 3.396468 3.861432 42 H 3.895370 3.394929 2.139103 1.079619 2.158967 43 H 3.399962 3.862727 3.372343 2.159775 1.079916 44 H 2.887013 4.182732 5.160536 5.220510 4.249731 45 H 3.444927 4.433606 5.670265 6.125475 5.452999 46 H 3.359190 3.616838 4.722802 5.487924 5.324361 47 H 3.998257 4.617603 5.529446 5.916084 5.449252 48 H 2.664536 3.043431 3.800998 4.218034 3.951752 31 32 33 34 35 31 C 0.000000 32 H 5.784914 0.000000 33 H 2.897894 4.150035 0.000000 34 H 4.418030 5.319481 5.200119 0.000000 35 H 2.795798 7.020204 4.412445 3.510864 0.000000 36 H 7.755269 9.303816 8.052689 5.284457 5.196720 37 H 9.066057 9.275640 9.017869 5.699292 6.814714 38 H 10.967961 10.217502 10.811834 7.063289 8.930249 39 H 9.418707 8.366643 9.793632 5.001682 8.048079 40 H 7.106857 7.202928 7.770163 2.753704 5.593361 41 H 3.357589 5.080151 4.917412 3.149792 4.415067 42 H 3.376613 7.039571 5.143397 6.903033 5.941013 43 H 2.128565 7.028462 3.755594 6.533559 4.520534 44 H 2.960270 5.149506 2.562767 3.526830 2.457738 45 H 4.132077 4.662044 3.720871 2.376758 3.251344 46 H 4.351167 7.430382 6.361105 2.581163 3.053565 47 H 4.501220 8.586113 6.690168 3.872759 2.513859 48 H 3.199966 7.619237 5.749630 3.675961 2.478451 36 37 38 39 40 36 H 0.000000 37 H 2.283541 0.000000 38 H 4.694991 2.453450 0.000000 39 H 6.291102 4.941749 4.287088 0.000000 40 H 4.752814 4.282704 4.941461 2.469767 0.000000 41 H 8.189369 8.841166 10.147758 7.409373 5.483238 42 H 10.990032 12.191762 13.895905 11.621812 9.513993 43 H 9.595155 11.060908 13.042062 11.528025 9.220006 44 H 5.530424 6.675733 8.660012 8.024384 5.823748 45 H 4.820591 5.442177 7.169070 6.361006 4.323238 46 H 5.807043 6.822094 8.376491 6.278648 3.953170 47 H 5.430811 6.960002 8.834566 7.472881 5.096793 48 H 6.718921 8.081145 9.867304 7.989627 5.618378 41 42 43 44 45 41 H 0.000000 42 H 4.275929 0.000000 43 H 4.940800 2.519933 0.000000 44 H 4.640671 6.229937 4.702392 0.000000 45 H 4.474392 7.182395 6.118839 1.768791 0.000000 46 H 3.382032 6.440502 6.187219 4.648652 4.319713 47 H 4.731608 6.820512 6.074858 4.775409 4.899779 48 H 3.324444 5.108105 4.707143 4.427837 4.770883 46 47 48 46 H 0.000000 47 H 1.770494 0.000000 48 H 1.767593 1.767883 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393424 0.0703519 0.0656439 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.7056963432 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.6658737926 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65150.chk" B after Tr= -0.000006 0.000017 -0.000019 Rot= 1.000000 -0.000001 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3004 1676. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3141 1777. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54787844 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 -0.000000223 0.000000490 -0.000000543 2 9 0.000000992 0.000001035 0.000000241 3 9 0.000001005 0.000000763 0.000000457 4 8 0.000000134 -0.000000004 0.000000100 5 7 0.000000760 -0.000000024 0.000000761 6 7 0.000000646 -0.000000513 0.000000877 7 7 0.000001303 -0.000000200 0.000001298 8 7 -0.000000371 -0.000000008 -0.000000538 9 7 -0.000002101 -0.000002271 -0.000000527 10 6 0.000000948 -0.000000507 0.000001193 11 6 0.000001119 0.000000051 0.000000970 12 6 0.000000579 0.000000147 0.000000341 13 6 0.000000256 0.000000315 0.000000065 14 6 0.000000117 0.000000667 -0.000000305 15 6 -0.000000117 0.000000855 -0.000000555 16 6 -0.000000279 0.000000353 -0.000000410 17 6 -0.000000811 0.000000090 -0.000000644 18 6 -0.000000793 -0.000000223 -0.000000474 19 6 -0.000002049 -0.000001826 -0.000000698 20 6 -0.000001019 -0.000000676 -0.000000481 21 6 -0.000001239 -0.000000934 -0.000000450 22 6 -0.000001413 -0.000001398 -0.000000627 23 6 -0.000001512 -0.000001557 -0.000000459 24 6 -0.000001346 -0.000001283 -0.000000294 25 6 -0.000000965 -0.000000899 -0.000000502 26 6 0.000000729 0.000000617 0.000000202 27 6 0.000000681 0.000000549 0.000000324 28 6 0.000001045 0.000000811 0.000000383 29 6 0.000001290 0.000001196 0.000000456 30 6 0.000001246 0.000001270 0.000000452 31 6 0.000000946 0.000001018 0.000000292 32 1 0.000000995 -0.000000830 0.000001418 33 1 0.000001278 0.000000451 0.000000913 34 1 -0.000000137 -0.000000135 -0.000000043 35 1 0.000000333 0.000000879 -0.000000260 36 1 -0.000000837 -0.000000046 -0.000000753 37 1 -0.000001206 -0.000000783 -0.000000627 38 1 -0.000001707 -0.000001515 -0.000000657 39 1 -0.000001437 -0.000001375 -0.000000432 40 1 -0.000000914 -0.000000642 -0.000000461 41 1 0.000000457 0.000000308 0.000000241 42 1 0.000001549 0.000001389 0.000000539 43 1 0.000001526 0.000001517 0.000000459 44 1 0.000000567 0.000000385 0.000000326 45 1 0.000000212 -0.000000160 0.000000320 46 1 -0.000000225 0.000000556 -0.000000573 47 1 -0.000000197 0.000001050 -0.000000834 48 1 0.000000185 0.000001045 -0.000000481 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002271 RMS 0.000000860 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000267 RMS 0.000000031 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 18 112 DE= -2.82D-11 DEPred=-4.88D-11 R= 5.77D-01 Trust test= 5.77D-01 RLast= 1.14D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 0 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00158 0.00177 0.00303 0.00365 0.00689 Eigenvalues --- 0.00860 0.01139 0.01371 0.01698 0.01779 Eigenvalues --- 0.01838 0.01877 0.01945 0.02113 0.02127 Eigenvalues --- 0.02183 0.02193 0.02222 0.02232 0.02236 Eigenvalues --- 0.02247 0.02257 0.02267 0.02281 0.02295 Eigenvalues --- 0.02310 0.02316 0.02319 0.02335 0.02404 Eigenvalues --- 0.02504 0.02590 0.02659 0.03766 0.04562 Eigenvalues --- 0.04914 0.05008 0.05393 0.05455 0.05591 Eigenvalues --- 0.05706 0.06008 0.06435 0.06751 0.07336 Eigenvalues --- 0.07687 0.08077 0.08357 0.09532 0.12801 Eigenvalues --- 0.15264 0.15593 0.15892 0.15922 0.15999 Eigenvalues --- 0.16000 0.16002 0.16003 0.16006 0.16021 Eigenvalues --- 0.16032 0.16142 0.16245 0.16705 0.17203 Eigenvalues --- 0.19022 0.19610 0.20992 0.22059 0.22243 Eigenvalues --- 0.22685 0.23012 0.23132 0.23793 0.24090 Eigenvalues --- 0.24493 0.24647 0.24903 0.25002 0.25007 Eigenvalues --- 0.25604 0.25797 0.26059 0.26424 0.27421 Eigenvalues --- 0.29727 0.29877 0.30602 0.30964 0.32506 Eigenvalues --- 0.33772 0.34330 0.34796 0.34985 0.35047 Eigenvalues --- 0.35137 0.35320 0.35524 0.35891 0.35954 Eigenvalues --- 0.35991 0.36018 0.36035 0.36085 0.36177 Eigenvalues --- 0.36504 0.36573 0.36643 0.37330 0.38283 Eigenvalues --- 0.39246 0.41342 0.41911 0.42930 0.43196 Eigenvalues --- 0.43497 0.44237 0.46141 0.46481 0.47180 Eigenvalues --- 0.47270 0.47531 0.48000 0.48341 0.48603 Eigenvalues --- 0.48844 0.50040 0.51088 0.52428 0.52811 Eigenvalues --- 0.53097 0.53696 0.54944 0.56239 0.60958 Eigenvalues --- 0.64609 0.68303 1.29385 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 112 111 110 109 108 107 106 105 104 103 RFO step: Lambda=-9.88167672D-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: 0.81423 0.18577 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001086 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27545 -0.00000 -0.00000 0.00000 -0.00000 3.27545 R2 3.23734 -0.00000 -0.00000 -0.00000 -0.00000 3.23734 R3 2.56532 -0.00000 0.00000 -0.00000 -0.00000 2.56532 R4 2.53478 -0.00000 -0.00000 -0.00000 -0.00000 2.53478 R5 2.65006 0.00000 -0.00000 0.00000 0.00000 2.65006 R6 1.83392 -0.00000 0.00000 -0.00000 -0.00000 1.83392 R7 2.54774 -0.00000 -0.00000 0.00000 0.00000 2.54775 R8 2.54093 -0.00000 0.00000 -0.00000 -0.00000 2.54093 R9 2.72097 -0.00000 0.00000 -0.00000 -0.00000 2.72097 R10 2.49165 -0.00000 0.00000 -0.00000 -0.00000 2.49165 R11 2.56303 -0.00000 0.00000 -0.00000 -0.00000 2.56303 R12 2.48691 0.00000 -0.00000 0.00000 0.00000 2.48691 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D97 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D98 -3.13370 -0.00000 -0.00000 0.00000 0.00000 -3.13370 D99 3.13957 0.00000 0.00000 0.00000 0.00000 3.13957 D100 0.00539 -0.00000 0.00000 0.00000 0.00000 0.00539 D101 3.13400 -0.00000 0.00000 -0.00000 -0.00000 3.13400 D102 -0.01415 -0.00000 0.00000 -0.00000 -0.00000 -0.01415 D103 -0.00351 0.00000 0.00000 -0.00000 0.00000 -0.00351 D104 3.13152 0.00000 0.00000 -0.00000 -0.00000 3.13152 D105 0.03077 -0.00000 -0.00000 0.00000 0.00000 0.03077 D106 -3.13430 0.00000 -0.00000 0.00000 0.00000 -3.13430 D107 -3.11499 -0.00000 -0.00000 -0.00000 -0.00000 -3.11499 D108 0.00313 -0.00000 -0.00000 0.00000 -0.00000 0.00313 D109 -3.14026 0.00000 0.00000 -0.00000 -0.00000 -3.14026 D110 -0.00066 0.00000 -0.00000 0.00000 0.00000 -0.00066 D111 0.00795 0.00000 -0.00000 0.00000 0.00000 0.00795 D112 -3.13564 0.00000 -0.00000 0.00000 0.00000 -3.13564 D113 -3.13826 -0.00000 -0.00000 0.00000 0.00000 -3.13826 D114 -0.00363 -0.00000 -0.00000 -0.00000 -0.00000 -0.00363 D115 0.00534 -0.00000 0.00000 -0.00000 -0.00000 0.00534 D116 3.13996 -0.00000 0.00000 -0.00000 -0.00000 3.13996 D117 -0.00564 0.00000 -0.00000 0.00000 0.00000 -0.00564 D118 3.13151 0.00000 -0.00000 0.00000 -0.00000 3.13151 D119 -3.14016 -0.00000 -0.00000 0.00000 0.00000 -3.14016 D120 -0.00302 0.00000 -0.00000 0.00000 0.00000 -0.00302 D121 3.11986 0.00000 0.00000 0.00000 0.00000 3.11986 D122 0.00151 0.00000 0.00000 -0.00000 -0.00000 0.00151 D123 -0.01739 0.00000 0.00000 0.00000 0.00000 -0.01739 D124 -3.13574 0.00000 0.00000 0.00000 0.00000 -3.13574 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000064 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-3.300740D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901155 8.086275 6.690732 2 9 0 -1.728365 11.014387 3.034133 3 9 0 2.309226 9.219937 -0.088460 4 8 0 1.183022 8.321554 4.465788 5 7 0 1.082110 11.276529 4.991511 6 7 0 2.353309 11.065657 5.388063 7 7 0 2.189121 12.999832 4.228908 8 7 0 -0.473192 7.322542 6.508631 9 7 0 3.562764 4.013011 12.045130 10 6 0 2.973057 12.125778 4.907891 11 6 0 1.006474 12.426893 4.299483 12 6 0 0.044193 10.308586 5.234527 13 6 0 0.064049 9.132850 4.228537 14 6 0 -1.251570 8.307420 4.386444 15 6 0 -1.243543 7.077584 3.477986 16 6 0 -1.419511 7.883122 5.814511 17 6 0 -2.169795 7.365889 8.062211 18 6 0 -0.873572 7.026028 7.791394 19 6 0 2.812866 4.525986 11.325769 20 6 0 0.072003 6.389152 8.713281 21 6 0 -0.186743 6.321731 10.085612 22 6 0 0.705712 5.710469 10.944436 23 6 0 1.886742 5.156832 10.440909 24 6 0 2.159072 5.225038 9.072422 25 6 0 1.257291 5.835960 8.221100 26 6 0 0.181199 9.636755 2.802573 27 6 0 1.215626 9.197569 1.983109 28 6 0 1.303578 9.659256 0.682830 29 6 0 0.394438 10.553037 0.148338 30 6 0 -0.638784 11.002667 0.958327 31 6 0 -0.723225 10.538859 2.255422 32 1 0 4.028632 12.277102 5.059649 33 1 0 0.081389 12.794393 3.887272 34 1 0 1.035047 7.887695 5.321169 35 1 0 -2.084296 8.956779 4.115797 36 1 0 -2.728254 7.215763 8.969670 37 1 0 -1.085746 6.764805 10.490636 38 1 0 0.501029 5.664389 12.004122 39 1 0 3.072626 4.797722 8.685252 40 1 0 1.460745 5.884233 7.161742 41 1 0 1.945482 8.504560 2.369598 42 1 0 0.500678 10.889587 -0.871968 43 1 0 -1.373826 11.707996 0.599938 44 1 0 -0.910513 10.826674 5.195707 45 1 0 0.187963 9.910930 6.236566 46 1 0 -0.383991 6.452762 3.711915 47 1 0 -2.151524 6.493602 3.618077 48 1 0 -1.181196 7.376833 2.433268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829077 0.000000 3 F 8.625004 5.410432 0.000000 4 O 4.656848 4.216296 4.776672 0.000000 5 N 5.378799 3.434941 5.616181 3.003073 0.000000 6 N 6.179243 4.712077 5.779354 3.122541 1.348209 7 N 7.490963 4.551503 5.739486 4.791099 2.185591 8 N 2.551755 5.222769 7.406994 2.813233 4.511612 9 N 9.329701 12.578290 13.263011 9.037320 10.424293 10 C 7.348637 5.181653 5.817913 4.227505 2.074583 11 C 6.310990 3.328007 5.588898 4.112497 1.344604 12 C 3.966645 2.912361 5.886402 2.415820 1.439876 13 C 3.993764 2.859988 4.866710 1.402351 2.492777 14 C 2.842494 3.063290 5.791090 2.435926 3.824628 15 C 3.753248 3.991300 5.470958 2.900247 5.032948 16 C 1.733293 4.198894 7.108840 2.963858 4.295422 17 C 1.713126 6.227998 9.483277 5.008886 5.941144 18 C 2.539030 6.266515 8.776990 4.119178 5.452596 19 C 8.173693 11.466183 12.351982 8.007626 9.417440 20 C 3.976255 7.542337 9.512579 4.796847 6.225620 21 C 4.691147 8.609354 10.869278 6.120292 7.218718 22 C 6.062009 9.830014 11.688132 7.001320 8.158433 23 C 6.750513 10.111393 11.294022 6.797997 8.233715 24 C 6.282120 9.224406 9.995176 5.635794 7.377956 25 C 4.969771 7.914220 9.033640 4.504006 6.329355 26 C 5.198334 2.365994 3.613904 2.345140 2.879575 27 C 6.351737 3.615600 2.342618 2.632899 3.659288 28 C 7.499928 4.069113 1.341349 4.014318 4.607532 29 C 7.729732 3.612056 2.345132 4.923592 4.944963 30 C 6.817927 2.344418 3.600646 4.775942 4.393523 31 C 5.516386 1.357507 4.053282 3.665505 3.359996 32 H 8.261078 6.232189 6.229418 4.908822 3.112520 33 H 6.238695 2.677961 5.791929 4.642689 2.127133 34 H 4.172388 4.758485 5.715111 0.970468 3.405156 35 H 2.838190 2.351688 6.086712 3.346844 4.021721 36 H 2.445659 7.117578 10.556639 6.066779 6.843570 37 H 4.413759 8.606471 11.378523 6.623411 7.436104 38 H 6.758144 10.679578 12.733501 8.021978 9.000583 39 H 7.104840 9.676341 9.854785 5.813078 7.718861 40 H 4.908871 7.316150 8.025726 3.644974 5.824957 41 H 6.506693 4.498666 2.585754 2.238046 3.911988 42 H 8.753596 4.499093 2.583111 5.962552 5.904928 43 H 7.248956 2.555797 4.497688 5.740231 5.050118 44 H 3.702370 2.318732 6.393023 3.345339 2.052952 45 H 3.616391 3.891722 6.706950 2.579131 2.052930 46 H 4.228219 4.803661 5.417889 2.552693 5.201495 47 H 3.541152 4.577943 6.408558 3.896052 5.934569 48 H 4.646242 3.727228 4.683929 3.257785 5.184090 6 7 8 9 10 6 N 0.000000 7 N 2.260892 0.000000 8 N 4.822415 6.672082 0.000000 9 N 9.773389 11.989294 7.608861 0.000000 10 C 1.318526 1.356297 6.124548 10.821503 0.000000 11 C 2.202711 1.316014 5.755359 11.718493 2.080451 12 C 2.434902 3.585358 3.287475 9.919623 3.462243 13 C 3.212624 4.412424 2.960519 9.977619 4.228648 14 C 4.648254 5.820816 2.465671 10.013752 5.718325 15 C 5.700041 6.886225 3.136599 10.290197 6.731167 16 C 4.954245 6.458876 1.300604 8.866873 6.173875 17 C 6.426337 8.089232 2.300858 7.743879 7.684738 18 C 5.701523 7.599851 1.376120 6.844970 7.008467 19 C 8.845046 11.070707 6.467126 1.158867 9.948450 20 C 6.175040 8.263950 2.455389 5.378910 7.470340 21 C 7.143085 9.194713 3.725382 4.819616 8.395243 22 C 7.890874 10.021658 4.864665 3.500805 9.095984 23 C 7.788655 10.009647 5.071725 2.586678 8.964406 24 C 6.908333 9.160129 4.231001 3.503762 8.100995 25 C 6.047899 8.253906 2.852551 4.823023 7.313209 26 C 3.666685 4.168509 4.417995 11.335181 4.292094 27 C 4.046948 4.522003 5.181523 11.559973 4.496368 28 C 5.021864 4.951596 6.523580 12.887431 5.169336 29 C 5.617355 5.085149 7.186252 13.940728 5.637032 30 C 5.345947 4.762605 6.661578 13.763194 5.468622 31 C 4.422218 4.293343 5.338258 12.521772 4.818340 32 H 2.093362 2.143891 6.849354 10.830937 1.077111 33 H 3.225294 2.145101 6.092638 12.481317 3.138543 34 H 3.441181 5.353397 2.001062 8.161751 4.678464 35 H 5.075269 5.883975 3.315424 10.918079 6.020530 36 H 7.312446 8.950467 3.339673 7.700193 8.550511 37 H 7.507375 9.423882 4.067266 5.621163 8.739620 38 H 8.739386 10.821846 5.822285 3.478930 9.910448 39 H 7.118699 9.376257 4.866746 3.484937 8.244925 40 H 5.548852 7.730705 2.497078 5.636261 6.806160 41 H 3.979531 4.870715 4.937484 10.789140 4.540051 42 H 6.530791 5.772600 8.255027 14.950421 6.406840 43 H 6.101661 5.247176 7.413231 14.648383 6.134198 44 H 3.278208 3.907051 3.767488 10.646634 4.105195 45 H 2.596550 4.192450 2.685312 8.939472 3.798378 46 H 5.619705 7.053532 2.930204 9.537911 6.699496 47 H 6.658082 7.845085 3.443725 10.479582 7.723106 48 H 5.901776 6.797167 4.136762 11.234249 6.777467 11 12 13 14 15 11 C 0.000000 12 C 2.507493 0.000000 13 C 3.426941 1.547503 0.000000 14 C 4.698551 2.530397 1.561129 0.000000 15 C 5.861105 3.896547 2.548969 1.529006 0.000000 16 C 5.369038 2.891657 2.505610 1.499202 2.477742 17 C 7.061202 4.642952 4.775904 3.903956 4.685742 18 C 6.700550 4.260874 4.244029 3.657668 4.329553 19 C 10.726420 8.843486 8.896622 8.886681 9.195260 20 C 7.537186 5.240655 5.257458 4.914582 5.441775 21 C 8.495650 6.283420 6.501585 6.128404 6.734157 22 C 9.452842 7.360934 7.564901 7.319998 7.836867 23 C 9.557498 7.552613 7.597663 7.512107 7.872120 24 C 8.716430 6.711529 6.566836 6.564446 6.804957 25 C 7.673487 5.513222 5.313555 5.206447 5.503902 26 C 3.272108 2.526763 1.516911 2.515673 3.005899 27 C 3.979682 3.630198 2.524335 3.557449 3.574424 28 C 4.563800 4.767141 3.792832 4.698191 4.578837 29 C 4.595425 5.104092 4.332911 5.070867 5.084124 30 C 3.987307 4.385669 3.832032 4.403618 4.703264 31 C 3.276388 3.084967 2.547517 3.130451 3.707535 32 H 3.119893 4.447628 5.127864 6.640190 7.571822 33 H 1.077384 2.827669 3.677453 4.707321 5.882590 34 H 4.652846 2.617253 1.920180 2.505693 3.040655 35 H 4.650623 2.758514 2.158494 1.090113 2.155236 36 H 7.931880 5.585992 5.826707 4.937435 5.690523 37 H 8.646792 6.439086 6.792904 6.298278 7.021395 38 H 10.263937 8.222207 8.525309 8.251438 8.816783 39 H 9.039259 7.172763 6.907038 7.035368 7.137416 40 H 7.155787 5.029481 4.594340 4.575016 4.723063 41 H 4.471118 3.882941 2.718491 3.785192 3.665333 42 H 5.418768 6.151035 5.412202 6.114643 6.041173 43 H 4.457496 5.044655 4.676066 5.090824 5.453517 44 H 2.653066 1.086915 2.180420 2.667933 4.137288 45 H 3.279073 1.087603 2.157068 2.840149 4.205571 46 H 6.161889 4.167622 2.765956 2.155793 1.088097 47 H 6.755829 4.689157 3.499580 2.165697 1.088619 48 H 5.811348 4.236013 2.803074 2.164681 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.425409 0.000000 18 C 2.222775 1.367128 0.000000 19 C 7.717340 6.598694 5.686109 0.000000 20 C 3.586005 2.530527 1.466151 4.220048 0.000000 21 C 4.711684 3.019423 2.496238 3.709493 1.398137 22 C 5.962644 4.395017 3.763842 2.447143 2.416661 23 C 6.306149 5.195539 4.258304 1.427813 2.792237 24 C 5.521382 4.933849 3.752537 2.448201 2.416610 25 C 4.140992 3.756441 2.478203 3.711444 1.397559 26 C 3.835267 6.192560 5.728593 10.280588 6.745022 27 C 4.832324 7.195248 6.543433 10.566937 7.381754 28 C 6.074867 8.472255 7.887050 11.912202 8.757768 29 C 6.521071 8.908568 8.512577 12.927069 9.528912 30 C 5.824398 8.126211 7.909462 12.702170 9.051467 31 C 4.494982 6.773411 6.558168 11.442454 7.717279 32 H 7.039825 8.459071 7.685559 10.041023 7.979467 33 H 5.485209 7.208786 7.030516 11.452456 8.019823 34 H 2.503649 4.249306 3.238412 7.107527 3.831384 35 H 2.116673 4.255869 4.324773 9.777413 5.690271 36 H 3.480403 1.076056 2.205488 6.594703 2.930949 37 H 4.819562 2.726483 2.720140 4.572628 2.154179 38 H 6.850003 5.056389 4.635803 2.664717 3.396908 39 H 6.159557 5.870829 4.619178 2.667142 3.396641 40 H 3.755857 4.023303 2.673798 4.583905 2.142620 41 H 4.855593 7.116032 6.287209 9.838415 6.944580 42 H 7.578585 9.968321 9.584858 13.950857 10.597862 43 H 6.467110 8.670235 8.595820 13.570302 9.808509 44 H 3.050655 4.666870 4.602594 9.546721 5.747197 45 H 2.621852 3.920362 3.444853 7.860517 4.307028 46 H 2.745750 4.790404 4.148551 8.479571 5.022514 47 H 2.700173 4.528967 4.396955 9.376843 5.560224 48 H 3.427233 5.715107 5.378403 10.156596 6.479552 21 22 23 24 25 21 C 0.000000 22 C 1.381194 0.000000 23 C 2.404696 1.398172 0.000000 24 C 2.780672 2.419160 1.396986 0.000000 25 C 2.407823 2.781465 2.405197 1.382456 0.000000 26 C 8.010457 9.054324 9.017913 7.917464 6.705554 27 C 8.711351 9.629396 9.397464 8.181043 7.086232 28 C 10.088233 11.011400 10.762528 9.527823 8.452529 29 C 10.816245 11.836516 11.716784 10.542334 9.389613 30 C 10.267562 11.381450 11.422409 10.346378 9.112510 31 C 8.909762 10.042618 10.138063 9.111302 7.850415 32 H 8.859805 9.423014 9.178447 8.326417 7.691776 33 H 8.965861 10.018748 10.224568 9.407321 8.281582 34 H 5.161873 6.039032 5.864702 4.735512 3.559299 35 H 6.795798 8.059341 8.379485 7.516661 6.144853 36 H 2.916144 4.237656 5.263261 5.278210 4.283548 37 H 1.081002 2.127647 3.379901 3.861484 3.391662 38 H 2.141451 1.080256 2.149756 3.396617 3.861687 39 H 3.860971 3.396955 2.148863 1.080315 2.142152 40 H 3.384470 3.861223 3.385782 2.138434 1.079798 41 H 8.297470 9.103397 8.738237 7.465169 6.468007 42 H 11.891443 12.903206 12.758011 11.564095 10.430508 43 H 10.972649 12.136863 12.263513 11.238020 9.974251 44 H 6.688014 7.863564 8.214858 7.471921 6.225722 45 H 5.276165 6.330560 6.569916 5.821078 4.656955 46 H 6.378095 7.351722 7.219073 6.058838 4.838078 47 H 6.761576 7.902698 8.040247 7.066851 5.765443 48 H 7.788488 8.875651 8.857932 7.737312 6.466801 26 27 28 29 30 26 C 0.000000 27 C 1.390842 0.000000 28 C 2.398655 1.382612 0.000000 29 C 2.816027 2.424465 1.382412 0.000000 30 C 2.437074 2.783414 2.377692 1.387731 0.000000 31 C 1.389658 2.373258 2.711950 2.385199 1.380110 32 H 5.183490 5.182821 5.782351 6.348287 6.342696 33 H 3.340242 4.224864 4.646642 4.370504 3.508226 34 H 3.183016 3.590407 4.972397 5.854282 5.615973 35 H 2.705438 3.936473 4.874056 4.942964 4.030482 36 H 7.235966 8.264005 9.534046 9.935014 9.104293 37 H 8.304189 9.142903 10.501417 11.113270 10.441464 38 H 10.027487 10.649635 12.032236 12.824581 12.320957 39 H 8.147545 8.229570 9.529050 10.638386 10.582120 40 H 5.892454 6.152765 7.500120 8.492502 8.311964 41 H 2.140567 1.078112 2.142557 3.396468 3.861432 42 H 3.895370 3.394929 2.139103 1.079619 2.158967 43 H 3.399962 3.862728 3.372343 2.159775 1.079916 44 H 2.887011 4.182731 5.160535 5.220508 4.249729 45 H 3.444928 4.433607 5.670266 6.125476 5.452999 46 H 3.359189 3.616837 4.722800 5.487922 5.324360 47 H 3.998257 4.617603 5.529446 5.916083 5.449250 48 H 2.664536 3.043431 3.800998 4.218033 3.951751 31 32 33 34 35 31 C 0.000000 32 H 5.784922 0.000000 33 H 2.897891 4.150035 0.000000 34 H 4.418030 5.319477 5.200116 0.000000 35 H 2.795798 7.020206 4.412447 3.510863 0.000000 36 H 7.755271 9.303812 8.052699 5.284457 5.196720 37 H 9.066071 9.275662 9.017901 5.699301 6.814720 38 H 10.967972 10.217518 10.811860 7.063294 8.930252 39 H 9.418696 8.366605 9.793613 5.001671 8.048075 40 H 7.106844 7.202889 7.770140 2.753686 5.593356 41 H 3.357589 5.080154 4.917402 3.149792 4.415068 42 H 3.376613 7.039584 5.143389 6.903033 5.941013 43 H 2.128565 7.028475 3.755592 6.533559 4.520534 44 H 2.960268 5.149506 2.562769 3.526832 2.457739 45 H 4.132077 4.662043 3.720873 2.376759 3.251341 46 H 4.351165 7.430382 6.361102 2.581163 3.053565 47 H 4.501219 8.586114 6.690167 3.872758 2.513859 48 H 3.199964 7.619241 5.749626 3.675961 2.478452 36 37 38 39 40 36 H 0.000000 37 H 2.283535 0.000000 38 H 4.694990 2.453449 0.000000 39 H 6.291106 4.941749 4.287088 0.000000 40 H 4.752819 4.282705 4.941461 2.469767 0.000000 41 H 8.189369 8.841174 10.147762 7.409358 5.483222 42 H 10.990033 12.191773 13.895913 11.621798 9.513979 43 H 9.595157 11.060923 13.042073 11.528014 9.219993 44 H 5.530430 6.675760 8.660033 8.024374 5.823735 45 H 4.820592 5.442201 7.169089 6.360994 4.323218 46 H 5.807042 6.822088 8.376485 6.278649 3.953174 47 H 5.430808 6.959992 8.834556 7.472885 5.096801 48 H 6.718920 8.081143 9.867300 7.989626 5.618379 41 42 43 44 45 41 H 0.000000 42 H 4.275929 0.000000 43 H 4.940800 2.519933 0.000000 44 H 4.640670 6.229935 4.702390 0.000000 45 H 4.474393 7.182396 6.118839 1.768791 0.000000 46 H 3.382031 6.440500 6.187217 4.648653 4.319714 47 H 4.731608 6.820511 6.074857 4.775410 4.899777 48 H 3.324446 5.108104 4.707141 4.427837 4.770883 46 47 48 46 H 0.000000 47 H 1.770494 0.000000 48 H 1.767593 1.767883 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393423 0.0703519 0.0656439 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.7056420163 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.6658194661 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65150.chk" B after Tr= -0.000015 -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= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1993 1021. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2194 1119. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54787844 A.U. after 3 cycles NFock= 3 Conv=0.66D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000406 0.000000574 -0.000000607 2 9 0.000000951 0.000001080 0.000000269 3 9 0.000000971 0.000000780 0.000000486 4 8 0.000000093 0.000000000 0.000000109 5 7 0.000000770 -0.000000159 0.000000757 6 7 0.000000689 -0.000000455 0.000000912 7 7 0.000001328 -0.000000220 0.000001312 8 7 -0.000000521 -0.000000082 -0.000000225 9 7 -0.000002055 -0.000002326 -0.000000475 10 6 0.000000932 -0.000000516 0.000001173 11 6 0.000001136 0.000000175 0.000000970 12 6 0.000000477 0.000000107 0.000000341 13 6 0.000000352 0.000000311 0.000000131 14 6 0.000000137 0.000000652 -0.000000314 15 6 -0.000000048 0.000000823 -0.000000547 16 6 -0.000000141 0.000000288 -0.000000353 17 6 -0.000000579 -0.000000010 -0.000000639 18 6 -0.000000619 -0.000000224 -0.000000639 19 6 -0.000001963 -0.000001865 -0.000000619 20 6 -0.000001017 -0.000000661 -0.000000516 21 6 -0.000001252 -0.000000886 -0.000000664 22 6 -0.000001505 -0.000001314 -0.000000576 23 6 -0.000001529 -0.000001545 -0.000000474 24 6 -0.000001402 -0.000001264 -0.000000499 25 6 -0.000001144 -0.000000830 -0.000000469 26 6 0.000000686 0.000000620 0.000000258 27 6 0.000000744 0.000000555 0.000000226 28 6 0.000000988 0.000000863 0.000000368 29 6 0.000001334 0.000001155 0.000000489 30 6 0.000001326 0.000001253 0.000000360 31 6 0.000000945 0.000001015 0.000000254 32 1 0.000000969 -0.000000833 0.000001398 33 1 0.000001269 0.000000424 0.000000922 34 1 -0.000000146 -0.000000127 -0.000000054 35 1 0.000000284 0.000000924 -0.000000283 36 1 -0.000000852 -0.000000031 -0.000000752 37 1 -0.000001174 -0.000000767 -0.000000611 38 1 -0.000001691 -0.000001499 -0.000000604 39 1 -0.000001417 -0.000001419 -0.000000430 40 1 -0.000000928 -0.000000681 -0.000000374 41 1 0.000000450 0.000000303 0.000000244 42 1 0.000001536 0.000001381 0.000000579 43 1 0.000001515 0.000001518 0.000000464 44 1 0.000000582 0.000000364 0.000000327 45 1 0.000000232 -0.000000124 0.000000284 46 1 -0.000000255 0.000000580 -0.000000575 47 1 -0.000000232 0.000001029 -0.000000832 48 1 0.000000177 0.000001064 -0.000000501 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002326 RMS 0.000000860 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 0.000000034 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 18 113 DE= 1.68D-11 DEPred=-3.30D-12 R=-5.10D+00 Trust test=-5.10D+00 RLast= 3.62D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 ITU= 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 Eigenvalues --- 0.00167 0.00221 0.00293 0.00357 0.00686 Eigenvalues --- 0.00859 0.01142 0.01375 0.01698 0.01774 Eigenvalues --- 0.01838 0.01879 0.01945 0.02113 0.02126 Eigenvalues --- 0.02183 0.02194 0.02221 0.02231 0.02236 Eigenvalues --- 0.02246 0.02257 0.02267 0.02281 0.02294 Eigenvalues --- 0.02310 0.02318 0.02320 0.02335 0.02403 Eigenvalues --- 0.02504 0.02589 0.02659 0.03766 0.04561 Eigenvalues --- 0.04855 0.05007 0.05388 0.05448 0.05589 Eigenvalues --- 0.05706 0.06013 0.06440 0.06749 0.07238 Eigenvalues --- 0.07635 0.08068 0.08299 0.09517 0.12800 Eigenvalues --- 0.15231 0.15521 0.15889 0.15920 0.15998 Eigenvalues --- 0.16001 0.16001 0.16003 0.16006 0.16020 Eigenvalues --- 0.16031 0.16141 0.16235 0.16696 0.17164 Eigenvalues --- 0.19017 0.19615 0.20981 0.22060 0.22188 Eigenvalues --- 0.22708 0.23001 0.23076 0.23785 0.24077 Eigenvalues --- 0.24491 0.24645 0.24886 0.25002 0.25008 Eigenvalues --- 0.25605 0.25743 0.25984 0.26421 0.27428 Eigenvalues --- 0.29700 0.29820 0.30597 0.30957 0.32520 Eigenvalues --- 0.33755 0.34269 0.34795 0.34985 0.35047 Eigenvalues --- 0.35136 0.35321 0.35523 0.35891 0.35954 Eigenvalues --- 0.35991 0.36021 0.36034 0.36079 0.36177 Eigenvalues --- 0.36503 0.36573 0.36629 0.37330 0.38256 Eigenvalues --- 0.39247 0.41334 0.41809 0.42928 0.43210 Eigenvalues --- 0.43447 0.44251 0.46139 0.46463 0.47182 Eigenvalues --- 0.47264 0.47528 0.47980 0.48339 0.48606 Eigenvalues --- 0.48837 0.49978 0.51056 0.52339 0.52821 Eigenvalues --- 0.53099 0.53696 0.54939 0.56183 0.60937 Eigenvalues --- 0.64573 0.68244 1.29337 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 113 112 111 110 109 108 107 106 105 104 RFO step: Lambda=-2.30911778D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.66824915D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003997 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27545 0.00000 0.00000 0.00000 0.00000 3.27545 R2 3.23734 0.00000 0.00000 0.00000 0.00000 3.23734 R3 2.56532 0.00000 0.00000 0.00000 0.00000 2.56532 R4 2.53478 -0.00000 0.00000 -0.00000 -0.00000 2.53478 R5 2.65006 -0.00000 0.00000 -0.00000 -0.00000 2.65006 R6 1.83392 -0.00000 0.00000 0.00000 0.00000 1.83392 R7 2.54775 0.00000 0.00000 0.00000 0.00000 2.54775 R8 2.54093 0.00000 0.00000 0.00000 0.00000 2.54093 R9 2.72097 -0.00000 0.00000 -0.00000 -0.00000 2.72097 R10 2.49165 -0.00000 0.00000 -0.00000 -0.00000 2.49165 R11 2.56303 -0.00000 0.00000 -0.00000 -0.00000 2.56303 R12 2.48691 -0.00000 0.00000 -0.00000 -0.00000 2.48691 R13 2.45779 0.00000 0.00000 0.00000 0.00000 2.45779 R14 2.60049 -0.00000 0.00000 -0.00000 -0.00000 2.60049 R15 2.18994 0.00000 0.00000 0.00000 0.00000 2.18994 R16 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R17 2.03596 0.00000 0.00000 0.00000 0.00000 2.03596 R18 2.92436 0.00000 0.00000 0.00000 0.00000 2.92436 R19 2.05397 0.00000 0.00000 0.00000 0.00000 2.05397 R20 2.05527 -0.00000 0.00000 0.00000 0.00000 2.05527 R21 2.95011 -0.00000 0.00000 0.00000 0.00000 2.95011 R22 2.86655 0.00000 0.00000 0.00000 0.00000 2.86655 R23 2.88940 0.00000 0.00000 -0.00000 -0.00000 2.88940 R24 2.83308 0.00000 0.00000 -0.00000 -0.00000 2.83308 R25 2.06002 0.00000 0.00000 -0.00000 -0.00000 2.06002 R26 2.05621 -0.00000 0.00000 -0.00000 -0.00000 2.05621 R27 2.05719 0.00000 0.00000 -0.00000 -0.00000 2.05719 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58350 -0.00000 0.00000 -0.00000 -0.00000 2.58350 R30 2.03345 0.00000 0.00000 0.00000 0.00000 2.03345 R31 2.77062 -0.00000 0.00000 -0.00000 -0.00000 2.77062 R32 2.69818 -0.00000 0.00000 -0.00000 -0.00000 2.69818 R33 2.64210 -0.00000 0.00000 -0.00000 -0.00000 2.64210 R34 2.64100 -0.00000 0.00000 -0.00000 -0.00000 2.64100 R35 2.61008 0.00000 0.00000 0.00000 0.00000 2.61008 R36 2.04280 -0.00000 0.00000 0.00000 0.00000 2.04280 R37 2.64216 0.00000 0.00000 -0.00000 -0.00000 2.64216 R38 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R39 2.63992 0.00000 0.00000 0.00000 0.00000 2.63992 R40 2.61246 -0.00000 0.00000 -0.00000 -0.00000 2.61246 R41 2.04150 -0.00000 0.00000 0.00000 0.00000 2.04150 R42 2.04052 -0.00000 0.00000 0.00000 0.00000 2.04052 R43 2.62831 0.00000 0.00000 0.00000 0.00000 2.62831 R44 2.62607 0.00000 0.00000 0.00000 0.00000 2.62607 R45 2.61276 -0.00000 0.00000 0.00000 0.00000 2.61276 R46 2.03734 -0.00000 0.00000 -0.00000 -0.00000 2.03734 R47 2.61238 -0.00000 0.00000 -0.00000 -0.00000 2.61238 R48 2.62243 -0.00000 0.00000 -0.00000 -0.00000 2.62243 R49 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60803 0.00000 0.00000 -0.00000 -0.00000 2.60803 R51 2.04075 0.00000 0.00000 0.00000 0.00000 2.04075 A1 1.56128 -0.00000 0.00000 -0.00000 -0.00000 1.56128 A2 1.86094 -0.00000 0.00000 0.00000 0.00000 1.86094 A3 1.91584 -0.00000 0.00000 -0.00000 -0.00000 1.91584 A4 2.12337 0.00000 0.00000 0.00000 0.00000 2.12337 A5 2.24138 -0.00000 0.00000 -0.00000 -0.00000 2.24138 A6 1.78269 -0.00000 0.00000 -0.00000 -0.00000 1.78269 A7 1.78443 0.00000 0.00000 -0.00000 -0.00000 1.78443 A8 1.95915 0.00000 0.00000 -0.00000 -0.00000 1.95915 A9 2.01394 0.00000 0.00000 0.00000 0.00000 2.01394 A10 2.12032 -0.00000 0.00000 -0.00000 -0.00000 2.12032 A11 2.14890 -0.00000 0.00000 0.00000 0.00000 2.14890 A12 1.92785 -0.00000 0.00000 -0.00000 -0.00000 1.92785 A13 2.13772 0.00000 0.00000 0.00000 0.00000 2.13772 A14 2.21756 0.00000 0.00000 0.00000 0.00000 2.21756 A15 1.97336 0.00000 0.00000 0.00000 0.00000 1.97336 A16 1.88252 -0.00000 0.00000 -0.00000 -0.00000 1.88252 A17 1.88178 -0.00000 0.00000 0.00000 0.00000 1.88178 A18 1.92858 -0.00000 0.00000 -0.00000 -0.00000 1.92858 A19 1.89594 -0.00000 0.00000 -0.00000 -0.00000 1.89594 A20 1.90001 0.00000 0.00000 -0.00000 -0.00000 1.90001 A21 1.91750 0.00000 0.00000 0.00000 0.00000 1.91750 A22 1.92777 0.00000 0.00000 -0.00000 -0.00000 1.92777 A23 1.86460 -0.00000 0.00000 0.00000 0.00000 1.86460 A24 1.90197 -0.00000 0.00000 -0.00000 -0.00000 1.90196 A25 1.93874 0.00000 0.00000 -0.00000 -0.00000 1.93874 A26 1.91326 0.00000 0.00000 0.00000 0.00000 1.91326 A27 1.93988 0.00000 0.00000 -0.00000 -0.00000 1.93988 A28 1.91813 -0.00000 0.00000 -0.00000 -0.00000 1.91813 A29 1.87935 -0.00000 0.00000 0.00000 0.00000 1.87935 A30 1.91655 0.00000 0.00000 0.00000 0.00000 1.91655 A31 1.91307 -0.00000 0.00000 0.00000 0.00000 1.91307 A32 1.89601 0.00000 0.00000 0.00000 0.00000 1.89601 A33 1.91589 -0.00000 0.00000 0.00000 0.00000 1.91589 A34 1.92905 0.00000 0.00000 -0.00000 -0.00000 1.92905 A35 1.92775 -0.00000 0.00000 -0.00000 -0.00000 1.92775 A36 1.89987 0.00000 0.00000 0.00000 0.00000 1.89987 A37 1.89542 0.00000 0.00000 -0.00000 -0.00000 1.89542 A38 1.89522 0.00000 0.00000 0.00000 0.00000 1.89522 A39 1.98525 0.00000 0.00000 0.00000 0.00000 1.98525 A40 2.14614 -0.00000 0.00000 0.00000 0.00000 2.14614 A41 2.15178 0.00000 0.00000 -0.00000 -0.00000 2.15178 A42 1.92914 0.00000 0.00000 -0.00000 -0.00000 1.92914 A43 2.10859 -0.00000 0.00000 0.00000 0.00000 2.10859 A44 2.24521 -0.00000 0.00000 -0.00000 -0.00000 2.24521 A45 1.98990 0.00000 0.00000 0.00000 0.00000 1.98991 A46 2.08527 0.00000 0.00000 0.00000 0.00000 2.08527 A47 2.20796 -0.00000 0.00000 -0.00000 -0.00000 2.20796 A48 2.11620 -0.00000 0.00000 -0.00000 -0.00000 2.11620 A49 2.09149 0.00000 0.00000 -0.00000 -0.00000 2.09149 A50 2.07549 0.00000 0.00000 0.00000 0.00000 2.07549 A51 2.10841 0.00000 0.00000 -0.00000 -0.00000 2.10840 A52 2.09659 -0.00000 0.00000 -0.00000 -0.00000 2.09659 A53 2.07806 -0.00000 0.00000 0.00000 0.00000 2.07806 A54 2.09106 -0.00000 0.00000 -0.00000 -0.00000 2.09106 A55 2.10181 0.00000 0.00000 0.00000 0.00000 2.10181 A56 2.09028 0.00000 0.00000 0.00000 0.00000 2.09028 A57 2.09400 0.00000 0.00000 -0.00000 -0.00000 2.09400 A58 2.09695 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 0.000251 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-1.560015D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901145 8.086285 6.690731 2 9 0 -1.728371 11.014375 3.034129 3 9 0 2.309244 9.219960 -0.088452 4 8 0 1.183029 8.321560 4.465791 5 7 0 1.082093 11.276536 4.991515 6 7 0 2.353294 11.065673 5.388064 7 7 0 2.189088 12.999851 4.228915 8 7 0 -0.473189 7.322529 6.508624 9 7 0 3.562750 4.012986 12.045129 10 6 0 2.973032 12.125802 4.907893 11 6 0 1.006446 12.426902 4.299491 12 6 0 0.044184 10.308584 5.234529 13 6 0 0.064052 9.132848 4.228537 14 6 0 -1.251563 8.307410 4.386439 15 6 0 -1.243523 7.077573 3.477982 16 6 0 -1.419506 7.883114 5.814505 17 6 0 -2.169785 7.365901 8.062212 18 6 0 -0.873566 7.026028 7.791391 19 6 0 2.812855 4.525967 11.325767 20 6 0 0.072007 6.389150 8.713278 21 6 0 -0.186707 6.321794 10.085618 22 6 0 0.705743 5.710527 10.944444 23 6 0 1.886736 5.156819 10.440907 24 6 0 2.159035 5.224960 9.072411 25 6 0 1.257258 5.835888 8.221088 26 6 0 0.181204 9.636756 2.802574 27 6 0 1.215636 9.197579 1.983113 28 6 0 1.303590 9.659270 0.682835 29 6 0 0.394446 10.553046 0.148341 30 6 0 -0.638781 11.002667 0.958327 31 6 0 -0.723224 10.538855 2.255421 32 1 0 4.028607 12.277134 5.059650 33 1 0 0.081356 12.794395 3.887283 34 1 0 1.035053 7.887696 5.321170 35 1 0 -2.084291 8.956763 4.115787 36 1 0 -2.728240 7.215781 8.969674 37 1 0 -1.085679 6.764927 10.490647 38 1 0 0.501086 5.664499 12.004137 39 1 0 3.072560 4.797590 8.685234 40 1 0 1.460686 5.884113 7.161723 41 1 0 1.945496 8.504575 2.369604 42 1 0 0.500688 10.889599 -0.871963 43 1 0 -1.373827 11.707991 0.599937 44 1 0 -0.910526 10.826663 5.195707 45 1 0 0.187956 9.910928 6.236567 46 1 0 -0.383970 6.452755 3.711918 47 1 0 -2.151503 6.493587 3.618067 48 1 0 -1.181169 7.376821 2.433264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829063 0.000000 3 F 8.625004 5.410432 0.000000 4 O 4.656844 4.216297 4.776673 0.000000 5 N 5.378776 3.434937 5.616179 3.003075 0.000000 6 N 6.179226 4.712073 5.779344 3.122542 1.348209 7 N 7.490937 4.551496 5.739484 4.791104 2.185591 8 N 2.551756 5.222770 7.406996 2.813235 4.511618 9 N 9.329698 12.578295 13.263017 9.037325 10.424312 10 C 7.348616 5.181646 5.817903 4.227508 2.074583 11 C 6.310963 3.328002 5.588900 4.112502 1.344605 12 C 3.966623 2.912362 5.886401 2.415821 1.439876 13 C 3.993756 2.859988 4.866710 1.402351 2.492778 14 C 2.842495 3.063290 5.791092 2.435926 3.824628 15 C 3.753261 3.991302 5.470962 2.900246 5.032948 16 C 1.733293 4.198890 7.108842 2.963858 4.295419 17 C 1.713126 6.227987 9.483277 5.008881 5.941124 18 C 2.539030 6.266510 8.776990 4.119175 5.452590 19 C 8.173691 11.466186 12.351987 8.007630 9.417456 20 C 3.976254 7.542334 9.512580 4.796846 6.225620 21 C 4.691147 8.609328 10.869261 6.120270 7.218672 22 C 6.062008 9.829994 11.688118 7.001303 8.158398 23 C 6.750510 10.111395 11.294026 6.798000 8.233727 24 C 6.282117 9.224429 9.995198 5.635820 7.378014 25 C 4.969768 7.914243 9.033662 4.504035 6.329414 26 C 5.198327 2.365994 3.613904 2.345141 2.879573 27 C 6.351735 3.615600 2.342618 2.632900 3.659286 28 C 7.499926 4.069114 1.341349 4.014318 4.607530 29 C 7.729728 3.612056 2.345132 4.923592 4.944959 30 C 6.817919 2.344418 3.600646 4.775942 4.393519 31 C 5.516377 1.357507 4.053282 3.665506 3.359993 32 H 8.261059 6.232182 6.229404 4.908824 3.112520 33 H 6.238665 2.677958 5.791938 4.642694 2.127134 34 H 4.172384 4.758486 5.715111 0.970468 3.405161 35 H 2.838189 2.351686 6.086711 3.346844 4.021721 36 H 2.445660 7.117566 10.556639 6.066774 6.843547 37 H 4.413758 8.606423 11.378489 6.623370 7.436014 38 H 6.758144 10.679546 12.733477 8.021950 9.000523 39 H 7.104837 9.676380 9.854824 5.813123 7.718955 40 H 4.908866 7.316195 8.025768 3.645036 5.825064 41 H 6.506692 4.498666 2.585754 2.238046 3.911988 42 H 8.753593 4.499093 2.583111 5.962552 5.904924 43 H 7.248947 2.555797 4.497688 5.740231 5.050114 44 H 3.702341 2.318733 6.393024 3.345339 2.052952 45 H 3.616370 3.891723 6.706949 2.579130 2.052930 46 H 4.228229 4.803664 5.417900 2.552693 5.201498 47 H 3.541174 4.577942 6.408561 3.896052 5.934569 48 H 4.646255 3.727233 4.683930 3.257780 5.184089 6 7 8 9 10 6 N 0.000000 7 N 2.260892 0.000000 8 N 4.822426 6.672089 0.000000 9 N 9.773417 11.989323 7.608860 0.000000 10 C 1.318526 1.356297 6.124558 10.821537 0.000000 11 C 2.202711 1.316014 5.755364 11.718514 2.080451 12 C 2.434902 3.585358 3.287479 9.919633 3.462243 13 C 3.212623 4.412424 2.960520 9.977624 4.228648 14 C 4.648254 5.820816 2.465670 10.013751 5.718324 15 C 5.700040 6.886225 3.136592 10.290187 6.731167 16 C 4.954246 6.458873 1.300605 8.866872 6.173875 17 C 6.426323 8.089210 2.300859 7.743876 7.684721 18 C 5.701521 7.599845 1.376120 6.844969 7.008464 19 C 8.845071 11.070732 6.467125 1.158867 9.948480 20 C 6.175046 8.263953 2.455389 5.378909 7.470347 21 C 7.143040 9.194663 3.725376 4.819616 8.395195 22 C 7.890841 10.021620 4.864661 3.500805 9.095949 23 C 7.788675 10.009666 5.071725 2.586678 8.964429 24 C 6.908406 9.160201 4.231004 3.503762 8.101075 25 C 6.047973 8.253976 2.852557 4.823023 7.313286 26 C 3.666680 4.168508 4.417996 11.335187 4.292089 27 C 4.046941 4.522002 5.181525 11.559978 4.496362 28 C 5.021855 4.951593 6.523582 12.887437 5.169326 29 C 5.617345 5.085143 7.186253 13.940734 5.637021 30 C 5.345938 4.762597 6.661579 13.763199 5.468610 31 C 4.422211 4.293337 5.338259 12.521777 4.818332 32 H 2.093362 2.143891 6.849365 10.830977 1.077111 33 H 3.225294 2.145101 6.092640 12.481333 3.138543 34 H 3.441188 5.353405 2.001064 8.161755 4.678472 35 H 5.075269 5.883972 3.315425 10.918079 6.020528 36 H 7.312428 8.950441 3.339673 7.700186 8.550490 37 H 7.507284 9.423782 4.067256 5.621164 8.739522 38 H 8.739324 10.821775 5.822280 3.478930 9.910380 39 H 7.118816 9.376374 4.866753 3.484936 8.245053 40 H 5.548980 7.730825 2.497089 5.636261 6.806293 41 H 3.979526 4.870717 4.937486 10.789145 4.540047 42 H 6.530780 5.772592 8.255028 14.950427 6.406826 43 H 6.101652 5.247166 7.413232 14.648389 6.134186 44 H 3.278208 3.907050 3.767488 10.646641 4.105195 45 H 2.596553 4.192451 2.685318 8.939482 3.798380 46 H 5.619706 7.053537 2.930193 9.537896 6.699499 47 H 6.658083 7.845084 3.443720 10.479572 7.723106 48 H 5.901771 6.797166 4.136755 11.234238 6.777462 11 12 13 14 15 11 C 0.000000 12 C 2.507492 0.000000 13 C 3.426942 1.547503 0.000000 14 C 4.698551 2.530397 1.561129 0.000000 15 C 5.861106 3.896547 2.548969 1.529006 0.000000 16 C 5.369033 2.891654 2.505609 1.499202 2.477743 17 C 7.061178 4.642933 4.775897 3.903956 4.685750 18 C 6.700542 4.260867 4.244025 3.657666 4.329553 19 C 10.726437 8.843494 8.896626 8.886680 9.195251 20 C 7.537185 5.240652 5.257456 4.914581 5.441771 21 C 8.495601 6.283381 6.501562 6.128396 6.734161 22 C 9.452805 7.360904 7.564883 7.319992 7.836868 23 C 9.557511 7.552619 7.597665 7.512105 7.872112 24 C 8.716490 6.711569 6.566860 6.564450 6.804940 25 C 7.673545 5.513265 5.313581 5.206452 5.503884 26 C 3.272110 2.526763 1.516911 2.515673 3.005901 27 C 3.979686 3.630198 2.524335 3.557450 3.574427 28 C 4.563802 4.767140 3.792832 4.698192 4.578842 29 C 4.595424 5.104091 4.332911 5.070867 5.084129 30 C 3.987304 4.385669 3.832032 4.403619 4.703269 31 C 3.276386 3.084967 2.547517 3.130451 3.707538 32 H 3.119893 4.447628 5.127863 6.640189 7.571821 33 H 1.077384 2.827669 3.677456 4.707320 5.882592 34 H 4.652853 2.617255 1.920181 2.505693 3.040650 35 H 4.650620 2.758516 2.158494 1.090113 2.155236 36 H 7.931852 5.585972 5.826699 4.937436 5.690533 37 H 8.646697 6.439012 6.792860 6.298264 7.021405 38 H 10.263872 8.222158 8.525280 8.251430 8.816789 39 H 9.039357 7.172829 6.907078 7.035376 7.137392 40 H 7.155893 5.029562 4.594393 4.575027 4.723033 41 H 4.471122 3.882941 2.718491 3.785193 3.665336 42 H 5.418767 6.151034 5.412202 6.114644 6.041179 43 H 4.457491 5.044654 4.676066 5.090824 5.453521 44 H 2.653064 1.086915 2.180419 2.667931 4.137287 45 H 3.279073 1.087603 2.157068 2.840151 4.205570 46 H 6.161894 4.167622 2.765957 2.155793 1.088097 47 H 6.755828 4.689157 3.499580 2.165697 1.088619 48 H 5.811349 4.236013 2.803072 2.164681 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.425409 0.000000 18 C 2.222774 1.367128 0.000000 19 C 7.717339 6.598690 5.686108 0.000000 20 C 3.586004 2.530525 1.466151 4.220047 0.000000 21 C 4.711679 3.019425 2.496237 3.709493 1.398137 22 C 5.962641 4.395018 3.763841 2.447143 2.416661 23 C 6.306149 5.195535 4.258303 1.427813 2.792236 24 C 5.521384 4.933843 3.752536 2.448201 2.416609 25 C 4.140995 3.756435 2.478202 3.711443 1.397559 26 C 3.835266 6.192554 5.728590 10.280593 6.745021 27 C 4.832325 7.195246 6.543432 10.566942 7.381754 28 C 6.074868 8.472253 7.887049 11.912207 8.757768 29 C 6.521071 8.908564 8.512574 12.927074 9.528911 30 C 5.824397 8.126205 7.909459 12.702175 9.051465 31 C 4.494980 6.773403 6.558164 11.442458 7.717277 32 H 7.039826 8.459057 7.685559 10.041059 7.979476 33 H 5.485203 7.208760 7.030505 11.452469 8.019818 34 H 2.503649 4.249302 3.238409 7.107531 3.831383 35 H 2.116673 4.255869 4.324773 9.777413 5.690271 36 H 3.480404 1.076056 2.205487 6.594695 2.930945 37 H 4.819552 2.726491 2.720137 4.572629 2.154179 38 H 6.849998 5.056392 4.635802 2.664716 3.396907 39 H 6.159562 5.870822 4.619178 2.667141 3.396641 40 H 3.755863 4.023294 2.673797 4.583905 2.142620 41 H 4.855595 7.116031 6.287209 9.838420 6.944580 42 H 7.578585 9.968317 9.584856 13.950862 10.597861 43 H 6.467108 8.670227 8.595816 13.570306 9.808507 44 H 3.050648 4.666846 4.602583 9.546726 5.747191 45 H 2.621850 3.920342 3.444845 7.860525 4.307025 46 H 2.745749 4.790409 4.148548 8.479558 5.022506 47 H 2.700176 4.528983 4.396959 9.376834 5.560223 48 H 3.427234 5.715114 5.378402 10.156585 6.479547 21 22 23 24 25 21 C 0.000000 22 C 1.381194 0.000000 23 C 2.404696 1.398172 0.000000 24 C 2.780673 2.419161 1.396987 0.000000 25 C 2.407824 2.781466 2.405197 1.382456 0.000000 26 C 8.010435 9.054306 9.017916 7.917488 6.705579 27 C 8.711332 9.629381 9.397467 8.181066 7.086256 28 C 10.088214 11.011385 10.762531 9.527846 8.452552 29 C 10.816224 11.836499 11.716787 10.542357 9.389635 30 C 10.267540 11.381432 11.422411 10.346401 9.112533 31 C 8.909738 10.042600 10.138066 9.111325 7.850438 32 H 8.859757 9.422979 9.178476 8.326506 7.691860 33 H 8.965812 10.018711 10.224576 9.407372 8.281632 34 H 5.161852 6.039016 5.864704 4.735536 3.559328 35 H 6.795791 8.059336 8.379485 7.516667 6.144860 36 H 2.916150 4.237658 5.263255 5.278198 4.283536 37 H 1.081002 2.127648 3.379902 3.861484 3.391662 38 H 2.141451 1.080256 2.149756 3.396617 3.861688 39 H 3.860971 3.396955 2.148863 1.080315 2.142152 40 H 3.384470 3.861224 3.385783 2.138434 1.079798 41 H 8.297452 9.103382 8.738241 7.465192 6.468031 42 H 11.891423 12.903190 12.758014 11.564118 10.430530 43 H 10.972626 12.136845 12.263515 11.238043 9.974274 44 H 6.687973 7.863533 8.214860 7.471955 6.225757 45 H 5.276121 6.330527 6.569922 5.821121 4.657003 46 H 6.378096 7.351721 7.219061 6.058814 4.838053 47 H 6.761594 7.902711 8.040240 7.066825 5.765416 48 H 7.788489 8.875650 8.857923 7.737295 6.466785 26 27 28 29 30 26 C 0.000000 27 C 1.390842 0.000000 28 C 2.398655 1.382612 0.000000 29 C 2.816027 2.424465 1.382412 0.000000 30 C 2.437075 2.783414 2.377692 1.387731 0.000000 31 C 1.389658 2.373258 2.711950 2.385199 1.380110 32 H 5.183483 5.182812 5.782338 6.348272 6.342683 33 H 3.340247 4.224872 4.646650 4.370510 3.508229 34 H 3.183017 3.590408 4.972397 5.854282 5.615974 35 H 2.705437 3.936473 4.874055 4.942963 4.030480 36 H 7.235960 8.264002 9.534044 9.935010 9.104286 37 H 8.304147 9.142865 10.501381 11.113231 10.441421 38 H 10.027459 10.649609 12.032210 12.824553 12.320927 39 H 8.147586 8.229611 9.529090 10.638426 10.582160 40 H 5.892503 6.152813 7.500164 8.492545 8.312008 41 H 2.140566 1.078112 2.142557 3.396468 3.861432 42 H 3.895370 3.394929 2.139103 1.079619 2.158967 43 H 3.399962 3.862728 3.372343 2.159775 1.079916 44 H 2.887012 4.182732 5.160536 5.220510 4.249730 45 H 3.444927 4.433606 5.670265 6.125475 5.452999 46 H 3.359195 3.616845 4.722811 5.487932 5.324368 47 H 3.998258 4.617605 5.529449 5.916085 5.449252 48 H 2.664537 3.043431 3.801000 4.218037 3.951756 31 32 33 34 35 31 C 0.000000 32 H 5.784912 0.000000 33 H 2.897893 4.150035 0.000000 34 H 4.418031 5.319485 5.200122 0.000000 35 H 2.795797 7.020204 4.412444 3.510863 0.000000 36 H 7.755263 9.303793 8.052669 5.284452 5.196721 37 H 9.066027 9.275563 9.017808 5.699264 6.814705 38 H 10.967942 10.217448 10.811795 7.063270 8.930244 39 H 9.418736 8.366748 9.793698 5.001711 8.048086 40 H 7.106890 7.203030 7.770232 2.753751 5.593368 41 H 3.357589 5.080148 4.917411 3.149792 4.415068 42 H 3.376613 7.039567 5.143395 6.903033 5.941012 43 H 2.128565 7.028460 3.755592 6.533559 4.520533 44 H 2.960270 5.149506 2.562767 3.526832 2.457738 45 H 4.132077 4.662045 3.720871 2.376761 3.251345 46 H 4.351171 7.430384 6.361107 2.581157 3.053565 47 H 4.501220 8.586113 6.690166 3.872756 2.513858 48 H 3.199969 7.619234 5.749630 3.675954 2.478453 36 37 38 39 40 36 H 0.000000 37 H 2.283557 0.000000 38 H 4.694996 2.453451 0.000000 39 H 6.291092 4.941749 4.287088 0.000000 40 H 4.752803 4.282704 4.941462 2.469768 0.000000 41 H 8.189367 8.841139 10.147738 7.409399 5.483271 42 H 10.990029 12.191734 13.895885 11.621838 9.514021 43 H 9.595149 11.060879 13.042043 11.528054 9.220035 44 H 5.530406 6.675685 8.659983 8.024431 5.823802 45 H 4.820570 5.442119 7.169036 6.361064 4.323308 46 H 5.807048 6.822097 8.376489 6.278617 3.953133 47 H 5.430828 6.960026 8.834579 7.472845 5.096750 48 H 6.718930 8.081148 9.867302 7.989604 5.618354 41 42 43 44 45 41 H 0.000000 42 H 4.275929 0.000000 43 H 4.940800 2.519933 0.000000 44 H 4.640670 6.229937 4.702392 0.000000 45 H 4.474392 7.182395 6.118839 1.768791 0.000000 46 H 3.382039 6.440511 6.187225 4.648652 4.319712 47 H 4.731611 6.820514 6.074858 4.775408 4.899778 48 H 3.324443 5.108109 4.707147 4.427838 4.770882 46 47 48 46 H 0.000000 47 H 1.770494 0.000000 48 H 1.767592 1.767883 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393427 0.0703518 0.0656439 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.7058348942 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.6660123394 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65150.chk" B after Tr= 0.000032 0.000011 -0.000017 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= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 3.03D-15 for 2999 2894. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3196 389. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54787844 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 -0.000000271 0.000000520 -0.000000579 2 9 0.000000996 0.000001051 0.000000242 3 9 0.000001037 0.000000751 0.000000433 4 8 0.000000111 0.000000027 0.000000060 5 7 0.000000741 -0.000000052 0.000000767 6 7 0.000000581 -0.000000473 0.000000831 7 7 0.000001353 -0.000000186 0.000001316 8 7 -0.000000516 0.000000020 -0.000000465 9 7 -0.000002143 -0.000002258 -0.000000558 10 6 0.000001000 -0.000000494 0.000001229 11 6 0.000001146 0.000000028 0.000000945 12 6 0.000000455 0.000000103 0.000000364 13 6 0.000000299 0.000000349 0.000000053 14 6 0.000000090 0.000000598 -0.000000287 15 6 -0.000000045 0.000000854 -0.000000574 16 6 -0.000000106 0.000000356 -0.000000429 17 6 -0.000000740 0.000000036 -0.000000629 18 6 -0.000000723 -0.000000218 -0.000000493 19 6 -0.000001850 -0.000001944 -0.000000516 20 6 -0.000000999 -0.000000692 -0.000000513 21 6 -0.000001235 -0.000000940 -0.000000542 22 6 -0.000001489 -0.000001365 -0.000000616 23 6 -0.000001590 -0.000001507 -0.000000529 24 6 -0.000001332 -0.000001264 -0.000000368 25 6 -0.000001085 -0.000000820 -0.000000467 26 6 0.000000635 0.000000645 0.000000242 27 6 0.000000688 0.000000575 0.000000287 28 6 0.000000978 0.000000837 0.000000466 29 6 0.000001308 0.000001181 0.000000441 30 6 0.000001296 0.000001248 0.000000416 31 6 0.000000995 0.000000971 0.000000333 32 1 0.000000986 -0.000000811 0.000001399 33 1 0.000001283 0.000000411 0.000000921 34 1 -0.000000133 -0.000000160 -0.000000015 35 1 0.000000310 0.000000912 -0.000000261 36 1 -0.000000863 -0.000000019 -0.000000771 37 1 -0.000001209 -0.000000808 -0.000000606 38 1 -0.000001703 -0.000001525 -0.000000636 39 1 -0.000001411 -0.000001385 -0.000000431 40 1 -0.000000896 -0.000000648 -0.000000445 41 1 0.000000469 0.000000294 0.000000228 42 1 0.000001533 0.000001387 0.000000557 43 1 0.000001519 0.000001516 0.000000457 44 1 0.000000599 0.000000396 0.000000337 45 1 0.000000248 -0.000000147 0.000000287 46 1 -0.000000249 0.000000571 -0.000000574 47 1 -0.000000228 0.000001017 -0.000000834 48 1 0.000000162 0.000001061 -0.000000476 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002258 RMS 0.000000859 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 0.000000030 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 18 114 DE= -1.14D-11 DEPred=-1.56D-11 R= 7.29D-01 Trust test= 7.29D-01 RLast= 1.16D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 -1 ITU= 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 Eigenvalues --- 0.00169 0.00179 0.00310 0.00366 0.00690 Eigenvalues --- 0.00860 0.01141 0.01372 0.01699 0.01779 Eigenvalues --- 0.01839 0.01878 0.01945 0.02113 0.02126 Eigenvalues --- 0.02183 0.02194 0.02222 0.02231 0.02236 Eigenvalues --- 0.02247 0.02257 0.02267 0.02281 0.02296 Eigenvalues --- 0.02310 0.02317 0.02319 0.02335 0.02403 Eigenvalues --- 0.02503 0.02589 0.02658 0.03769 0.04561 Eigenvalues --- 0.04911 0.05010 0.05392 0.05459 0.05590 Eigenvalues --- 0.05706 0.06009 0.06488 0.06754 0.07251 Eigenvalues --- 0.07648 0.08077 0.08331 0.09531 0.12799 Eigenvalues --- 0.15255 0.15570 0.15888 0.15921 0.15997 Eigenvalues --- 0.16001 0.16001 0.16003 0.16006 0.16021 Eigenvalues --- 0.16031 0.16139 0.16237 0.16704 0.17181 Eigenvalues --- 0.19022 0.19618 0.20981 0.22059 0.22238 Eigenvalues --- 0.22689 0.23006 0.23132 0.23790 0.24100 Eigenvalues --- 0.24493 0.24647 0.24901 0.25002 0.25008 Eigenvalues --- 0.25609 0.25795 0.26042 0.26423 0.27419 Eigenvalues --- 0.29723 0.29866 0.30607 0.30969 0.32524 Eigenvalues --- 0.33768 0.34314 0.34801 0.34986 0.35047 Eigenvalues --- 0.35136 0.35323 0.35524 0.35893 0.35954 Eigenvalues --- 0.35991 0.36020 0.36036 0.36085 0.36178 Eigenvalues --- 0.36504 0.36573 0.36640 0.37343 0.38251 Eigenvalues --- 0.39250 0.41313 0.41872 0.42927 0.43180 Eigenvalues --- 0.43486 0.44256 0.46140 0.46463 0.47209 Eigenvalues --- 0.47265 0.47529 0.48003 0.48342 0.48614 Eigenvalues --- 0.48844 0.50054 0.51064 0.52321 0.52830 Eigenvalues --- 0.53114 0.53696 0.54942 0.56214 0.60947 Eigenvalues --- 0.64626 0.68349 1.29370 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 114 113 112 111 110 109 108 107 106 105 RFO step: Lambda=-2.54128907D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.47537 0.52463 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002081 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27545 -0.00000 -0.00000 0.00000 0.00000 3.27545 R2 3.23734 -0.00000 -0.00000 0.00000 -0.00000 3.23734 R3 2.56532 -0.00000 -0.00000 0.00000 -0.00000 2.56532 R4 2.53478 0.00000 0.00000 -0.00000 0.00000 2.53478 R5 2.65006 0.00000 0.00000 0.00000 0.00000 2.65006 R6 1.83392 0.00000 -0.00000 -0.00000 -0.00000 1.83392 R7 2.54775 -0.00000 -0.00000 0.00000 0.00000 2.54775 R8 2.54093 -0.00000 -0.00000 0.00000 -0.00000 2.54093 R9 2.72097 0.00000 0.00000 0.00000 0.00000 2.72097 R10 2.49165 0.00000 0.00000 -0.00000 0.00000 2.49165 R11 2.56303 -0.00000 0.00000 -0.00000 -0.00000 2.56303 R12 2.48691 0.00000 0.00000 0.00000 0.00000 2.48691 R13 2.45779 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0.00000 2.77062 R32 2.69818 -0.00000 0.00000 -0.00000 -0.00000 2.69818 R33 2.64210 0.00000 0.00000 -0.00000 0.00000 2.64210 R34 2.64100 0.00000 0.00000 -0.00000 0.00000 2.64100 R35 2.61008 -0.00000 -0.00000 0.00000 -0.00000 2.61008 R36 2.04280 0.00000 -0.00000 -0.00000 -0.00000 2.04280 R37 2.64216 -0.00000 0.00000 -0.00000 -0.00000 2.64216 R38 2.04139 -0.00000 -0.00000 0.00000 -0.00000 2.04139 R39 2.63992 -0.00000 -0.00000 -0.00000 -0.00000 2.63992 R40 2.61246 0.00000 0.00000 0.00000 0.00000 2.61246 R41 2.04150 -0.00000 -0.00000 -0.00000 -0.00000 2.04150 R42 2.04052 0.00000 -0.00000 -0.00000 -0.00000 2.04052 R43 2.62831 -0.00000 -0.00000 0.00000 0.00000 2.62831 R44 2.62607 -0.00000 -0.00000 0.00000 -0.00000 2.62607 R45 2.61276 -0.00000 -0.00000 -0.00000 -0.00000 2.61276 R46 2.03734 0.00000 0.00000 -0.00000 -0.00000 2.03734 R47 2.61238 0.00000 0.00000 -0.00000 -0.00000 2.61238 R48 2.62243 0.00000 0.00000 -0.00000 0.00000 2.62243 R49 2.04018 0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 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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 0.000021 0.000004 NO Predicted change in Energy=-1.456962D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901150 8.086281 6.690732 2 9 0 -1.728369 11.014381 3.034130 3 9 0 2.309235 9.219948 -0.088455 4 8 0 1.183025 8.321558 4.465790 5 7 0 1.082102 11.276533 4.991513 6 7 0 2.353301 11.065666 5.388066 7 7 0 2.189107 12.999840 4.228911 8 7 0 -0.473191 7.322536 6.508628 9 7 0 3.562757 4.012998 12.045128 10 6 0 2.973045 12.125790 4.907895 11 6 0 1.006462 12.426897 4.299485 12 6 0 0.044187 10.308586 5.234527 13 6 0 0.064050 9.132850 4.228537 14 6 0 -1.251567 8.307416 4.386442 15 6 0 -1.243533 7.077579 3.477984 16 6 0 -1.419508 7.883119 5.814509 17 6 0 -2.169789 7.365896 8.062212 18 6 0 -0.873569 7.026029 7.791393 19 6 0 2.812861 4.525976 11.325767 20 6 0 0.072005 6.389151 8.713280 21 6 0 -0.186726 6.321761 10.085615 22 6 0 0.705727 5.710496 10.944440 23 6 0 1.886739 5.156825 10.440907 24 6 0 2.159054 5.225000 9.072416 25 6 0 1.257275 5.835925 8.221094 26 6 0 0.181201 9.636755 2.802573 27 6 0 1.215631 9.197574 1.983111 28 6 0 1.303584 9.659262 0.682833 29 6 0 0.394442 10.553040 0.148339 30 6 0 -0.638783 11.002666 0.958326 31 6 0 -0.723225 10.538856 2.255421 32 1 0 4.028619 12.277118 5.059654 33 1 0 0.081375 12.794393 3.887273 34 1 0 1.035050 7.887697 5.321170 35 1 0 -2.084294 8.956771 4.115793 36 1 0 -2.728246 7.215773 8.969673 37 1 0 -1.085714 6.764863 10.490641 38 1 0 0.501057 5.664441 12.004129 39 1 0 3.072594 4.797658 8.685242 40 1 0 1.460717 5.884176 7.161732 41 1 0 1.945489 8.504568 2.369601 42 1 0 0.500683 10.889591 -0.871966 43 1 0 -1.373827 11.707992 0.599936 44 1 0 -0.910520 10.826670 5.195706 45 1 0 0.187957 9.910930 6.236566 46 1 0 -0.383980 6.452759 3.711917 47 1 0 -2.151514 6.493594 3.618073 48 1 0 -1.181183 7.376828 2.433266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829070 0.000000 3 F 8.625004 5.410432 0.000000 4 O 4.656845 4.216297 4.776673 0.000000 5 N 5.378787 3.434940 5.616180 3.003073 0.000000 6 N 6.179233 4.712077 5.779352 3.122541 1.348209 7 N 7.490950 4.551502 5.739484 4.791100 2.185591 8 N 2.551755 5.222770 7.406995 2.813234 4.511615 9 N 9.329700 12.578294 13.263013 9.037322 10.424303 10 C 7.348626 5.181652 5.817910 4.227506 2.074583 11 C 6.310977 3.328006 5.588897 4.112498 1.344604 12 C 3.966633 2.912362 5.886401 2.415820 1.439876 13 C 3.993760 2.859988 4.866710 1.402351 2.492778 14 C 2.842495 3.063290 5.791091 2.435926 3.824628 15 C 3.753255 3.991301 5.470960 2.900247 5.032948 16 C 1.733293 4.198893 7.108841 2.963857 4.295420 17 C 1.713126 6.227993 9.483277 5.008883 5.941134 18 C 2.539030 6.266513 8.776989 4.119177 5.452593 19 C 8.173692 11.466186 12.351983 8.007628 9.417448 20 C 3.976255 7.542336 9.512579 4.796846 6.225620 21 C 4.691147 8.609343 10.869269 6.120281 7.218696 22 C 6.062008 9.830006 11.688125 7.001312 8.158417 23 C 6.750512 10.111395 11.294023 6.797998 8.233721 24 C 6.282119 9.224418 9.995185 5.635806 7.377984 25 C 4.969770 7.914232 9.033650 4.504020 6.329383 26 C 5.198330 2.365994 3.613904 2.345141 2.879575 27 C 6.351736 3.615600 2.342618 2.632899 3.659287 28 C 7.499927 4.069114 1.341349 4.014318 4.607531 29 C 7.729730 3.612056 2.345132 4.923592 4.944962 30 C 6.817923 2.344418 3.600646 4.775942 4.393523 31 C 5.516382 1.357507 4.053282 3.665506 3.359996 32 H 8.261067 6.232188 6.229414 4.908822 3.112520 33 H 6.238682 2.677960 5.791929 4.642689 2.127134 34 H 4.172386 4.758486 5.715111 0.970468 3.405158 35 H 2.838190 2.351687 6.086712 3.346844 4.021721 36 H 2.445660 7.117573 10.556639 6.066776 6.843558 37 H 4.413759 8.606449 11.378506 6.623391 7.436061 38 H 6.758144 10.679564 12.733489 8.021965 9.000555 39 H 7.104838 9.676361 9.854803 5.813099 7.718907 40 H 4.908869 7.316172 8.025745 3.645004 5.825008 41 H 6.506692 4.498666 2.585754 2.238046 3.911988 42 H 8.753595 4.499093 2.583111 5.962552 5.904927 43 H 7.248951 2.555797 4.497688 5.740231 5.050118 44 H 3.702356 2.318732 6.393023 3.345339 2.052952 45 H 3.616379 3.891723 6.706950 2.579130 2.052930 46 H 4.228224 4.803662 5.417894 2.552693 5.201496 47 H 3.541164 4.577942 6.408560 3.896052 5.934569 48 H 4.646249 3.727230 4.683929 3.257783 5.184090 6 7 8 9 10 6 N 0.000000 7 N 2.260892 0.000000 8 N 4.822420 6.672085 0.000000 9 N 9.773402 11.989308 7.608860 0.000000 10 C 1.318526 1.356297 6.124552 10.821518 0.000000 11 C 2.202711 1.316014 5.755362 11.718504 2.080451 12 C 2.434902 3.585358 3.287477 9.919629 3.462243 13 C 3.212624 4.412424 2.960520 9.977622 4.228648 14 C 4.648254 5.820816 2.465671 10.013752 5.718325 15 C 5.700041 6.886225 3.136596 10.290192 6.731167 16 C 4.954245 6.458874 1.300605 8.866873 6.173874 17 C 6.426328 8.089221 2.300859 7.743878 7.684728 18 C 5.701520 7.599848 1.376120 6.844970 7.008464 19 C 8.845057 11.070719 6.467126 1.158867 9.948463 20 C 6.175042 8.263951 2.455389 5.378910 7.470342 21 C 7.143061 9.194689 3.725379 4.819616 8.395218 22 C 7.890856 10.021640 4.864663 3.500805 9.095966 23 C 7.788663 10.009656 5.071725 2.586678 8.964416 24 C 6.908367 9.160163 4.231002 3.503762 8.101032 25 C 6.047933 8.253939 2.852554 4.823023 7.313244 26 C 3.666685 4.168509 4.417995 11.335184 4.292093 27 C 4.046947 4.522002 5.181524 11.559975 4.496366 28 C 5.021862 4.951594 6.523581 12.887433 5.169333 29 C 5.617353 5.085147 7.186252 13.940731 5.637030 30 C 5.345945 4.762603 6.661578 13.763197 5.468620 31 C 4.422217 4.293342 5.338259 12.521775 4.818339 32 H 2.093362 2.143891 6.849358 10.830954 1.077111 33 H 3.225294 2.145101 6.092640 12.481327 3.138543 34 H 3.441184 5.353400 2.001062 8.161753 4.678467 35 H 5.075270 5.883975 3.315425 10.918079 6.020530 36 H 7.312434 8.950453 3.339673 7.700190 8.550498 37 H 7.507329 9.423834 4.067261 5.621163 8.739572 38 H 8.739355 10.821812 5.822282 3.478930 9.910413 39 H 7.118755 9.376312 4.866749 3.484937 8.244985 40 H 5.548913 7.730762 2.497083 5.636261 6.806223 41 H 3.979531 4.870714 4.937484 10.789142 4.540050 42 H 6.530789 5.772597 8.255028 14.950424 6.406837 43 H 6.101660 5.247174 7.413232 14.648387 6.134196 44 H 3.278208 3.907051 3.767490 10.646640 4.105195 45 H 2.596551 4.192450 2.685316 8.939479 3.798379 46 H 5.619706 7.053534 2.930198 9.537903 6.699497 47 H 6.658083 7.845084 3.443722 10.479576 7.723106 48 H 5.901775 6.797166 4.136759 11.234243 6.777465 11 12 13 14 15 11 C 0.000000 12 C 2.507492 0.000000 13 C 3.426941 1.547503 0.000000 14 C 4.698551 2.530397 1.561129 0.000000 15 C 5.861105 3.896547 2.548969 1.529006 0.000000 16 C 5.369036 2.891656 2.505609 1.499202 2.477743 17 C 7.061191 4.642942 4.775900 3.903956 4.685746 18 C 6.700546 4.260871 4.244027 3.657667 4.329553 19 C 10.726429 8.843491 8.896624 8.886681 9.195255 20 C 7.537186 5.240654 5.257458 4.914581 5.441773 21 C 8.495627 6.283402 6.501574 6.128400 6.734158 22 C 9.452825 7.360921 7.564892 7.319995 7.836867 23 C 9.557505 7.552617 7.597665 7.512106 7.872115 24 C 8.716459 6.711549 6.566848 6.564448 6.804948 25 C 7.673515 5.513243 5.313568 5.206449 5.503893 26 C 3.272108 2.526763 1.516911 2.515673 3.005900 27 C 3.979682 3.630198 2.524335 3.557450 3.574425 28 C 4.563799 4.767140 3.792832 4.698192 4.578839 29 C 4.595424 5.104092 4.332911 5.070867 5.084126 30 C 3.987306 4.385669 3.832032 4.403618 4.703266 31 C 3.276387 3.084967 2.547517 3.130451 3.707536 32 H 3.119893 4.447628 5.127864 6.640190 7.571822 33 H 1.077384 2.827669 3.677453 4.707321 5.882590 34 H 4.652848 2.617254 1.920180 2.505693 3.040652 35 H 4.650622 2.758515 2.158494 1.090114 2.155236 36 H 7.931867 5.585982 5.826703 4.937436 5.690528 37 H 8.646747 6.439051 6.792883 6.298272 7.021400 38 H 10.263907 8.222185 8.525296 8.251434 8.816785 39 H 9.039306 7.172796 6.907058 7.035372 7.137404 40 H 7.155838 5.029521 4.594366 4.575021 4.723048 41 H 4.471117 3.882941 2.718491 3.785193 3.665334 42 H 5.418767 6.151034 5.412202 6.114644 6.041176 43 H 4.457495 5.044655 4.676066 5.090824 5.453519 44 H 2.653066 1.086915 2.180419 2.667932 4.137288 45 H 3.279073 1.087603 2.157068 2.840150 4.205570 46 H 6.161891 4.167622 2.765956 2.155793 1.088097 47 H 6.755828 4.689157 3.499580 2.165697 1.088619 48 H 5.811348 4.236013 2.803073 2.164681 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.425409 0.000000 18 C 2.222775 1.367128 0.000000 19 C 7.717340 6.598692 5.686108 0.000000 20 C 3.586004 2.530526 1.466151 4.220048 0.000000 21 C 4.711682 3.019424 2.496237 3.709493 1.398137 22 C 5.962643 4.395018 3.763842 2.447143 2.416661 23 C 6.306149 5.195537 4.258303 1.427813 2.792236 24 C 5.521383 4.933846 3.752536 2.448201 2.416609 25 C 4.140993 3.756438 2.478202 3.711443 1.397559 26 C 3.835266 6.192557 5.728592 10.280591 6.745021 27 C 4.832324 7.195247 6.543432 10.566939 7.381754 28 C 6.074867 8.472254 7.887049 11.912204 8.757767 29 C 6.521071 8.908566 8.512576 12.927071 9.528911 30 C 5.824398 8.126209 7.909461 12.702173 9.051466 31 C 4.494981 6.773407 6.558167 11.442457 7.717278 32 H 7.039824 8.459061 7.685557 10.041038 7.979469 33 H 5.485207 7.208775 7.030512 11.452464 8.019822 34 H 2.503649 4.249303 3.238410 7.107529 3.831384 35 H 2.116673 4.255869 4.324773 9.777413 5.690271 36 H 3.480403 1.076056 2.205487 6.594699 2.930947 37 H 4.819557 2.726487 2.720138 4.572629 2.154179 38 H 6.850001 5.056390 4.635802 2.664717 3.396908 39 H 6.159559 5.870826 4.619178 2.667142 3.396641 40 H 3.755860 4.023299 2.673797 4.583905 2.142620 41 H 4.855594 7.116031 6.287209 9.838416 6.944580 42 H 7.578585 9.968319 9.584857 13.950859 10.597862 43 H 6.467109 8.670231 8.595818 13.570305 9.808509 44 H 3.050652 4.666859 4.602590 9.546726 5.747196 45 H 2.621850 3.920351 3.444849 7.860523 4.307027 46 H 2.745749 4.790407 4.148549 8.479564 5.022509 47 H 2.700174 4.528975 4.396957 9.376838 5.560223 48 H 3.427234 5.715111 5.378402 10.156590 6.479549 21 22 23 24 25 21 C 0.000000 22 C 1.381194 0.000000 23 C 2.404696 1.398172 0.000000 24 C 2.780672 2.419160 1.396987 0.000000 25 C 2.407824 2.781466 2.405197 1.382456 0.000000 26 C 8.010447 9.054316 9.017915 7.917476 6.705566 27 C 8.711342 9.629388 9.397465 8.181054 7.086243 28 C 10.088223 11.011392 10.762529 9.527834 8.452540 29 C 10.816235 11.836508 11.716785 10.542344 9.389623 30 C 10.267552 11.381442 11.422410 10.346389 9.112521 31 C 8.909751 10.042610 10.138065 9.111313 7.850426 32 H 8.859779 9.422995 9.178458 8.326457 7.691814 33 H 8.965840 10.018733 10.224573 9.407346 8.281607 34 H 5.161862 6.039024 5.864703 4.735524 3.559313 35 H 6.795795 8.059339 8.379485 7.516664 6.144857 36 H 2.916147 4.237657 5.263258 5.278204 4.283542 37 H 1.081002 2.127647 3.379902 3.861484 3.391662 38 H 2.141451 1.080256 2.149756 3.396617 3.861688 39 H 3.860971 3.396955 2.148863 1.080315 2.142152 40 H 3.384470 3.861224 3.385782 2.138434 1.079798 41 H 8.297461 9.103389 8.738239 7.465179 6.468018 42 H 11.891434 12.903198 12.758012 11.564106 10.430518 43 H 10.972639 12.136855 12.263515 11.238032 9.974262 44 H 6.687997 7.863551 8.214861 7.471939 6.225740 45 H 5.276145 6.330545 6.569921 5.821100 4.656979 46 H 6.378095 7.351721 7.219067 6.058826 4.838066 47 H 6.761584 7.902703 8.040243 7.066837 5.765429 48 H 7.788489 8.875650 8.857927 7.737303 6.466793 26 27 28 29 30 26 C 0.000000 27 C 1.390842 0.000000 28 C 2.398655 1.382612 0.000000 29 C 2.816027 2.424465 1.382412 0.000000 30 C 2.437074 2.783414 2.377692 1.387731 0.000000 31 C 1.389658 2.373258 2.711950 2.385199 1.380110 32 H 5.183489 5.182819 5.782349 6.348284 6.342694 33 H 3.340242 4.224864 4.646642 4.370504 3.508225 34 H 3.183017 3.590408 4.972397 5.854282 5.615973 35 H 2.705438 3.936473 4.874056 4.942964 4.030481 36 H 7.235963 8.264003 9.534045 9.935012 9.104290 37 H 8.304170 9.142885 10.501400 11.113252 10.441444 38 H 10.027474 10.649622 12.032223 12.824568 12.320943 39 H 8.147565 8.229589 9.529069 10.638404 10.582140 40 H 5.892477 6.152788 7.500141 8.492522 8.311985 41 H 2.140567 1.078112 2.142557 3.396468 3.861432 42 H 3.895370 3.394929 2.139103 1.079619 2.158967 43 H 3.399962 3.862728 3.372343 2.159775 1.079916 44 H 2.887012 4.182731 5.160535 5.220508 4.249729 45 H 3.444928 4.433607 5.670266 6.125476 5.452999 46 H 3.359192 3.616841 4.722805 5.487927 5.324363 47 H 3.998257 4.617604 5.529447 5.916084 5.449251 48 H 2.664536 3.043431 3.800999 4.218035 3.951753 31 32 33 34 35 31 C 0.000000 32 H 5.784920 0.000000 33 H 2.897890 4.150035 0.000000 34 H 4.418031 5.319480 5.200117 0.000000 35 H 2.795798 7.020206 4.412446 3.510863 0.000000 36 H 7.755267 9.303800 8.052686 5.284454 5.196720 37 H 9.066051 9.275612 9.017860 5.699283 6.814713 38 H 10.967958 10.217481 10.811832 7.063282 8.930248 39 H 9.418716 8.366671 9.793654 5.001691 8.048080 40 H 7.106866 7.202955 7.770185 2.753717 5.593362 41 H 3.357589 5.080152 4.917403 3.149792 4.415068 42 H 3.376613 7.039580 5.143389 6.903033 5.941013 43 H 2.128565 7.028472 3.755591 6.533559 4.520534 44 H 2.960269 5.149506 2.562769 3.526832 2.457738 45 H 4.132077 4.662043 3.720873 2.376760 3.251342 46 H 4.351168 7.430383 6.361103 2.581160 3.053565 47 H 4.501219 8.586114 6.690166 3.872757 2.513858 48 H 3.199966 7.619239 5.749626 3.675958 2.478452 36 37 38 39 40 36 H 0.000000 37 H 2.283545 0.000000 38 H 4.694993 2.453450 0.000000 39 H 6.291099 4.941749 4.287088 0.000000 40 H 4.752811 4.282704 4.941461 2.469767 0.000000 41 H 8.189368 8.841157 10.147750 7.409377 5.483245 42 H 10.990031 12.191755 13.895900 11.621817 9.513999 43 H 9.595154 11.060903 13.042060 11.528033 9.220013 44 H 5.530419 6.675726 8.660011 8.024404 5.823768 45 H 4.820580 5.442163 7.169065 6.361030 4.323263 46 H 5.807045 6.822092 8.376486 6.278633 3.953153 47 H 5.430818 6.960008 8.834567 7.472865 5.096776 48 H 6.718925 8.081145 9.867301 7.989615 5.618366 41 42 43 44 45 41 H 0.000000 42 H 4.275929 0.000000 43 H 4.940800 2.519933 0.000000 44 H 4.640670 6.229935 4.702391 0.000000 45 H 4.474393 7.182396 6.118840 1.768791 0.000000 46 H 3.382035 6.440505 6.187220 4.648653 4.319713 47 H 4.731610 6.820512 6.074857 4.775409 4.899777 48 H 3.324445 5.108106 4.707143 4.427837 4.770882 46 47 48 46 H 0.000000 47 H 1.770494 0.000000 48 H 1.767592 1.767883 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393425 0.0703519 0.0656439 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.7057126586 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.6658901067 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65150.chk" B after Tr= -0.000018 -0.000006 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 1270 227. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2407 1647. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54787844 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 -0.000000226 0.000000511 -0.000000590 2 9 0.000000998 0.000001049 0.000000237 3 9 0.000001024 0.000000760 0.000000445 4 8 0.000000096 0.000000035 0.000000068 5 7 0.000000765 -0.000000042 0.000000703 6 7 0.000000624 -0.000000500 0.000000885 7 7 0.000001247 -0.000000172 0.000001272 8 7 -0.000000436 -0.000000051 -0.000000422 9 7 -0.000002137 -0.000002268 -0.000000555 10 6 0.000000998 -0.000000537 0.000001227 11 6 0.000001128 0.000000094 0.000000988 12 6 0.000000456 0.000000121 0.000000353 13 6 0.000000339 0.000000340 0.000000079 14 6 0.000000098 0.000000627 -0.000000264 15 6 -0.000000064 0.000000839 -0.000000573 16 6 -0.000000293 0.000000403 -0.000000478 17 6 -0.000000673 0.000000038 -0.000000655 18 6 -0.000000760 -0.000000243 -0.000000402 19 6 -0.000001655 -0.000002080 -0.000000317 20 6 -0.000001019 -0.000000663 -0.000000532 21 6 -0.000001259 -0.000000879 -0.000000627 22 6 -0.000001652 -0.000001243 -0.000000530 23 6 -0.000001649 -0.000001465 -0.000000594 24 6 -0.000001348 -0.000001271 -0.000000628 25 6 -0.000001131 -0.000000839 -0.000000463 26 6 0.000000660 0.000000654 0.000000214 27 6 0.000000675 0.000000578 0.000000300 28 6 0.000001006 0.000000827 0.000000423 29 6 0.000001299 0.000001191 0.000000457 30 6 0.000001282 0.000001253 0.000000428 31 6 0.000000990 0.000000965 0.000000319 32 1 0.000001003 -0.000000817 0.000001404 33 1 0.000001319 0.000000401 0.000000938 34 1 -0.000000131 -0.000000155 -0.000000023 35 1 0.000000322 0.000000891 -0.000000259 36 1 -0.000000844 -0.000000026 -0.000000767 37 1 -0.000001174 -0.000000767 -0.000000599 38 1 -0.000001674 -0.000001504 -0.000000575 39 1 -0.000001383 -0.000001447 -0.000000428 40 1 -0.000000907 -0.000000686 -0.000000440 41 1 0.000000465 0.000000298 0.000000236 42 1 0.000001540 0.000001389 0.000000551 43 1 0.000001519 0.000001515 0.000000457 44 1 0.000000622 0.000000362 0.000000332 45 1 0.000000231 -0.000000138 0.000000296 46 1 -0.000000244 0.000000567 -0.000000575 47 1 -0.000000220 0.000001028 -0.000000834 48 1 0.000000170 0.000001056 -0.000000479 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002268 RMS 0.000000860 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 0.000000041 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 18 115 DE= 2.68D-11 DEPred=-1.46D-11 R=-1.84D+00 Trust test=-1.84D+00 RLast= 6.15D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 ITU= -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 Eigenvalues --- 0.00166 0.00249 0.00290 0.00365 0.00683 Eigenvalues --- 0.00858 0.01143 0.01374 0.01700 0.01768 Eigenvalues --- 0.01838 0.01878 0.01945 0.02113 0.02126 Eigenvalues --- 0.02183 0.02194 0.02221 0.02231 0.02236 Eigenvalues --- 0.02245 0.02257 0.02267 0.02281 0.02294 Eigenvalues --- 0.02310 0.02318 0.02321 0.02335 0.02403 Eigenvalues --- 0.02503 0.02589 0.02658 0.03761 0.04562 Eigenvalues --- 0.04843 0.05009 0.05387 0.05437 0.05590 Eigenvalues --- 0.05706 0.06015 0.06604 0.06738 0.07165 Eigenvalues --- 0.07620 0.08056 0.08288 0.09527 0.12799 Eigenvalues --- 0.15141 0.15553 0.15882 0.15921 0.15996 Eigenvalues --- 0.16001 0.16001 0.16003 0.16006 0.16020 Eigenvalues --- 0.16031 0.16136 0.16228 0.16700 0.17189 Eigenvalues --- 0.19020 0.19610 0.20949 0.22059 0.22182 Eigenvalues --- 0.22734 0.23000 0.23052 0.23782 0.24064 Eigenvalues --- 0.24489 0.24647 0.24894 0.25002 0.25008 Eigenvalues --- 0.25594 0.25734 0.25981 0.26425 0.27411 Eigenvalues --- 0.29715 0.29810 0.30596 0.30957 0.32517 Eigenvalues --- 0.33765 0.34295 0.34798 0.34983 0.35047 Eigenvalues --- 0.35136 0.35319 0.35521 0.35887 0.35954 Eigenvalues --- 0.35989 0.36020 0.36033 0.36079 0.36178 Eigenvalues --- 0.36503 0.36573 0.36638 0.37341 0.38224 Eigenvalues --- 0.39223 0.41321 0.41913 0.42929 0.43227 Eigenvalues --- 0.43432 0.44216 0.46134 0.46397 0.47142 Eigenvalues --- 0.47263 0.47528 0.47991 0.48315 0.48583 Eigenvalues --- 0.48828 0.49982 0.51082 0.52349 0.52810 Eigenvalues --- 0.53079 0.53696 0.54928 0.56177 0.60896 Eigenvalues --- 0.64530 0.68120 1.29312 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 115 114 113 112 111 110 109 108 107 106 RFO step: Lambda=-3.52230716D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.66117800D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004468 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27545 -0.00000 0.00000 -0.00000 -0.00000 3.27545 R2 3.23734 -0.00000 0.00000 0.00000 0.00000 3.23734 R3 2.56532 -0.00000 0.00000 0.00000 0.00000 2.56532 R4 2.53478 0.00000 0.00000 -0.00000 -0.00000 2.53478 R5 2.65006 -0.00000 0.00000 -0.00000 -0.00000 2.65006 R6 1.83392 0.00000 0.00000 0.00000 0.00000 1.83392 R7 2.54775 -0.00000 0.00000 -0.00000 -0.00000 2.54774 R8 2.54093 -0.00000 0.00000 0.00000 0.00000 2.54093 R9 2.72097 0.00000 0.00000 -0.00000 -0.00000 2.72097 R10 2.49165 0.00000 0.00000 -0.00000 -0.00000 2.49165 R11 2.56303 0.00000 0.00000 0.00000 0.00000 2.56303 R12 2.48691 -0.00000 0.00000 -0.00000 -0.00000 2.48691 R13 2.45779 0.00000 0.00000 0.00000 0.00000 2.45779 R14 2.60049 0.00000 0.00000 -0.00000 -0.00000 2.60049 R15 2.18994 -0.00000 0.00000 0.00000 0.00000 2.18994 R16 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R17 2.03596 -0.00000 0.00000 -0.00000 -0.00000 2.03596 R18 2.92436 0.00000 0.00000 0.00000 0.00000 2.92436 R19 2.05397 -0.00000 0.00000 -0.00000 -0.00000 2.05397 R20 2.05527 0.00000 0.00000 0.00000 0.00000 2.05527 R21 2.95011 0.00000 0.00000 0.00000 0.00000 2.95011 R22 2.86655 -0.00000 0.00000 0.00000 0.00000 2.86655 R23 2.88940 0.00000 0.00000 -0.00000 -0.00000 2.88940 R24 2.83308 -0.00000 0.00000 -0.00000 -0.00000 2.83308 R25 2.06002 -0.00000 0.00000 -0.00000 -0.00000 2.06002 R26 2.05621 0.00000 0.00000 -0.00000 -0.00000 2.05621 R27 2.05719 -0.00000 0.00000 -0.00000 -0.00000 2.05719 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58350 -0.00000 0.00000 -0.00000 -0.00000 2.58350 R30 2.03345 -0.00000 0.00000 0.00000 0.00000 2.03345 R31 2.77062 -0.00000 0.00000 -0.00000 -0.00000 2.77062 R32 2.69818 0.00000 0.00000 0.00000 0.00000 2.69818 R33 2.64210 0.00000 0.00000 -0.00000 -0.00000 2.64210 R34 2.64100 0.00000 0.00000 0.00000 0.00000 2.64100 R35 2.61008 0.00000 0.00000 0.00000 0.00000 2.61008 R36 2.04280 -0.00000 0.00000 0.00000 0.00000 2.04280 R37 2.64216 0.00000 0.00000 0.00000 0.00000 2.64216 R38 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R39 2.63992 0.00000 0.00000 0.00000 0.00000 2.63992 R40 2.61246 0.00000 0.00000 -0.00000 -0.00000 2.61246 R41 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R42 2.04052 0.00000 0.00000 0.00000 0.00000 2.04052 R43 2.62831 -0.00000 0.00000 -0.00000 -0.00000 2.62831 R44 2.62607 -0.00000 0.00000 -0.00000 -0.00000 2.62607 R45 2.61276 -0.00000 0.00000 0.00000 0.00000 2.61276 R46 2.03734 0.00000 0.00000 0.00000 0.00000 2.03734 R47 2.61238 0.00000 0.00000 0.00000 0.00000 2.61238 R48 2.62243 0.00000 0.00000 -0.00000 -0.00000 2.62243 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60803 -0.00000 0.00000 -0.00000 -0.00000 2.60803 R51 2.04075 0.00000 0.00000 -0.00000 -0.00000 2.04074 A1 1.56128 0.00000 0.00000 0.00000 0.00000 1.56128 A2 1.86094 0.00000 0.00000 0.00000 0.00000 1.86094 A3 1.91584 0.00000 0.00000 0.00000 0.00000 1.91584 A4 2.12337 0.00000 0.00000 0.00000 0.00000 2.12337 A5 2.24138 -0.00000 0.00000 -0.00000 -0.00000 2.24138 A6 1.78269 -0.00000 0.00000 -0.00000 -0.00000 1.78269 A7 1.78443 -0.00000 0.00000 -0.00000 -0.00000 1.78443 A8 1.95915 0.00000 0.00000 -0.00000 -0.00000 1.95915 A9 2.01394 -0.00000 0.00000 0.00000 0.00000 2.01394 A10 2.12032 0.00000 0.00000 -0.00000 -0.00000 2.12032 A11 2.14890 0.00000 0.00000 0.00000 0.00000 2.14890 A12 1.92785 0.00000 0.00000 0.00000 0.00000 1.92785 A13 2.13772 -0.00000 0.00000 -0.00000 -0.00000 2.13772 A14 2.21756 0.00000 0.00000 0.00000 0.00000 2.21756 A15 1.97336 0.00000 0.00000 0.00000 0.00000 1.97336 A16 1.88252 -0.00000 0.00000 -0.00000 -0.00000 1.88252 A17 1.88178 -0.00000 0.00000 0.00000 0.00000 1.88178 A18 1.92858 -0.00000 0.00000 -0.00000 -0.00000 1.92858 A19 1.89594 -0.00000 0.00000 0.00000 0.00000 1.89594 A20 1.90001 0.00000 0.00000 -0.00000 -0.00000 1.90001 A21 1.91750 0.00000 0.00000 0.00000 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-0.00351 0.00000 0.00000 0.00000 0.00000 -0.00351 D104 3.13152 -0.00000 0.00000 -0.00000 -0.00000 3.13152 D105 0.03077 -0.00000 0.00000 -0.00000 -0.00000 0.03077 D106 -3.13430 -0.00000 0.00000 -0.00000 -0.00000 -3.13430 D107 -3.11498 0.00000 0.00000 -0.00000 -0.00000 -3.11498 D108 0.00313 0.00000 0.00000 -0.00000 -0.00000 0.00313 D109 -3.14026 -0.00000 0.00000 -0.00000 -0.00000 -3.14026 D110 -0.00066 -0.00000 0.00000 0.00000 0.00000 -0.00066 D111 0.00795 0.00000 0.00000 -0.00000 -0.00000 0.00795 D112 -3.13564 0.00000 0.00000 0.00000 0.00000 -3.13564 D113 -3.13826 0.00000 0.00000 0.00000 0.00000 -3.13826 D114 -0.00363 0.00000 0.00000 -0.00000 -0.00000 -0.00363 D115 0.00534 0.00000 0.00000 -0.00000 -0.00000 0.00533 D116 3.13996 0.00000 0.00000 -0.00000 -0.00000 3.13996 D117 -0.00564 0.00000 0.00000 0.00000 0.00000 -0.00564 D118 3.13151 0.00000 0.00000 -0.00000 -0.00000 3.13151 D119 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D120 -0.00302 0.00000 0.00000 0.00000 0.00000 -0.00302 D121 3.11986 -0.00000 0.00000 -0.00000 -0.00000 3.11986 D122 0.00151 -0.00000 0.00000 0.00000 0.00000 0.00151 D123 -0.01739 -0.00000 0.00000 0.00000 0.00000 -0.01739 D124 -3.13574 -0.00000 0.00000 0.00000 0.00000 -3.13574 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000282 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-2.119727D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901137 8.086298 6.690734 2 9 0 -1.728377 11.014364 3.034124 3 9 0 2.309258 9.219973 -0.088445 4 8 0 1.183033 8.321565 4.465794 5 7 0 1.082081 11.276543 4.991516 6 7 0 2.353283 11.065687 5.388067 7 7 0 2.189068 12.999864 4.228918 8 7 0 -0.473187 7.322523 6.508621 9 7 0 3.562740 4.012964 12.045124 10 6 0 2.973015 12.125819 4.907898 11 6 0 1.006428 12.426908 4.299492 12 6 0 0.044177 10.308584 5.234528 13 6 0 0.064053 9.132849 4.228537 14 6 0 -1.251559 8.307405 4.386436 15 6 0 -1.243510 7.077566 3.477982 16 6 0 -1.419502 7.883112 5.814503 17 6 0 -2.169776 7.365915 8.062215 18 6 0 -0.873562 7.026031 7.791391 19 6 0 2.812848 4.525949 11.325764 20 6 0 0.072009 6.389149 8.713278 21 6 0 -0.186686 6.321830 10.085623 22 6 0 0.705761 5.710557 10.944448 23 6 0 1.886732 5.156807 10.440904 24 6 0 2.159012 5.224912 9.072402 25 6 0 1.257239 5.835846 8.221080 26 6 0 0.181207 9.636757 2.802574 27 6 0 1.215644 9.197586 1.983116 28 6 0 1.303599 9.659277 0.682839 29 6 0 0.394451 10.553048 0.148342 30 6 0 -0.638781 11.002663 0.958326 31 6 0 -0.723225 10.538850 2.255419 32 1 0 4.028589 12.277157 5.059656 33 1 0 0.081337 12.794396 3.887282 34 1 0 1.035057 7.887699 5.321172 35 1 0 -2.084289 8.956753 4.115781 36 1 0 -2.728230 7.215801 8.969680 37 1 0 -1.085640 6.764997 10.490655 38 1 0 0.501120 5.664557 12.004145 39 1 0 3.072520 4.797509 8.685221 40 1 0 1.460652 5.884044 7.161711 41 1 0 1.945507 8.504586 2.369609 42 1 0 0.500694 10.889602 -0.871962 43 1 0 -1.373830 11.707983 0.599933 44 1 0 -0.910536 10.826659 5.195704 45 1 0 0.187949 9.910930 6.236567 46 1 0 -0.383955 6.452751 3.711923 47 1 0 -2.151488 6.493577 3.618064 48 1 0 -1.181152 7.376812 2.433264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829051 0.000000 3 F 8.625004 5.410432 0.000000 4 O 4.656839 4.216296 4.776673 0.000000 5 N 5.378757 3.434938 5.616177 3.003076 0.000000 6 N 6.179209 4.712073 5.779341 3.122543 1.348209 7 N 7.490917 4.551496 5.739481 4.791105 2.185591 8 N 2.551756 5.222770 7.406997 2.813236 4.511623 9 N 9.329698 12.578301 13.263019 9.037329 10.424330 10 C 7.348598 5.181646 5.817900 4.227510 2.074583 11 C 6.310943 3.328002 5.588899 4.112504 1.344605 12 C 3.966606 2.912362 5.886400 2.415821 1.439876 13 C 3.993749 2.859988 4.866711 1.402351 2.492778 14 C 2.842496 3.063288 5.791093 2.435926 3.824628 15 C 3.753271 3.991302 5.470966 2.900245 5.032949 16 C 1.733293 4.198887 7.108843 2.963858 4.295417 17 C 1.713126 6.227978 9.483277 5.008877 5.941110 18 C 2.539030 6.266506 8.776990 4.119174 5.452586 19 C 8.173690 11.466192 12.351989 8.007634 9.417472 20 C 3.976254 7.542333 9.512580 4.796846 6.225623 21 C 4.691147 8.609316 10.869252 6.120258 7.218648 22 C 6.062008 9.829986 11.688110 7.001293 8.158383 23 C 6.750509 10.111399 11.294027 6.798002 8.233740 24 C 6.282116 9.224443 9.995209 5.635835 7.378052 25 C 4.969766 7.914257 9.033674 4.504052 6.329451 26 C 5.198322 2.365994 3.613904 2.345141 2.879573 27 C 6.351733 3.615600 2.342618 2.632900 3.659285 28 C 7.499924 4.069114 1.341349 4.014319 4.607528 29 C 7.729725 3.612056 2.345132 4.923592 4.944958 30 C 6.817913 2.344418 3.600646 4.775942 4.393518 31 C 5.516369 1.357507 4.053282 3.665505 3.359992 32 H 8.261042 6.232181 6.229400 4.908825 3.112520 33 H 6.238644 2.677957 5.791937 4.642695 2.127133 34 H 4.172381 4.758486 5.715111 0.970468 3.405165 35 H 2.838189 2.351684 6.086712 3.346844 4.021721 36 H 2.445661 7.117557 10.556639 6.066769 6.843529 37 H 4.413759 8.606398 11.378471 6.623348 7.435966 38 H 6.758145 10.679531 12.733463 8.021935 9.000493 39 H 7.104835 9.676404 9.854845 5.813149 7.719014 40 H 4.908863 7.316219 8.025791 3.645072 5.825128 41 H 6.506692 4.498666 2.585754 2.238046 3.911987 42 H 8.753590 4.499093 2.583111 5.962552 5.904922 43 H 7.248939 2.555797 4.497688 5.740231 5.050113 44 H 3.702321 2.318734 6.393023 3.345339 2.052952 45 H 3.616351 3.891723 6.706948 2.579130 2.052931 46 H 4.228237 4.803665 5.417907 2.552693 5.201499 47 H 3.541191 4.577940 6.408565 3.896052 5.934569 48 H 4.646264 3.727234 4.683932 3.257777 5.184089 6 7 8 9 10 6 N 0.000000 7 N 2.260892 0.000000 8 N 4.822432 6.672095 0.000000 9 N 9.773439 11.989347 7.608860 0.000000 10 C 1.318526 1.356297 6.124564 10.821562 0.000000 11 C 2.202711 1.316014 5.755369 11.718533 2.080451 12 C 2.434902 3.585358 3.287483 9.919645 3.462242 13 C 3.212623 4.412425 2.960522 9.977628 4.228648 14 C 4.648254 5.820816 2.465669 10.013751 5.718325 15 C 5.700040 6.886226 3.136587 10.290178 6.731167 16 C 4.954245 6.458871 1.300605 8.866873 6.173873 17 C 6.426309 8.089194 2.300859 7.743875 7.684706 18 C 5.701519 7.599842 1.376120 6.844969 7.008461 19 C 8.845091 11.070753 6.467126 1.158867 9.948502 20 C 6.175051 8.263956 2.455389 5.378909 7.470351 21 C 7.143015 9.194637 3.725374 4.819617 8.395168 22 C 7.890825 10.021603 4.864659 3.500806 9.095931 23 C 7.788691 10.009682 5.071724 2.586678 8.964447 24 C 6.908453 9.160247 4.231006 3.503762 8.101125 25 C 6.048017 8.254018 2.852559 4.823023 7.313332 26 C 3.666678 4.168507 4.417997 11.335191 4.292088 27 C 4.046938 4.522001 5.181526 11.559982 4.496360 28 C 5.021851 4.951591 6.523583 12.887440 5.169323 29 C 5.617342 5.085140 7.186253 13.940738 5.637017 30 C 5.345935 4.762595 6.661579 13.763204 5.468608 31 C 4.422210 4.293336 5.338259 12.521782 4.818330 32 H 2.093362 2.143891 6.849372 10.831005 1.077111 33 H 3.225294 2.145101 6.092644 12.481350 3.138543 34 H 3.441192 5.353409 2.001065 8.161758 4.678476 35 H 5.075269 5.883972 3.315425 10.918081 6.020528 36 H 7.312411 8.950421 3.339673 7.700184 8.550471 37 H 7.507232 9.423727 4.067251 5.621165 8.739467 38 H 8.739291 10.821740 5.822277 3.478931 9.910344 39 H 7.118889 9.376447 4.866756 3.484936 8.245132 40 H 5.549057 7.730897 2.497094 5.636262 6.806371 41 H 3.979523 4.870716 4.937487 10.789148 4.540045 42 H 6.530777 5.772589 8.255029 14.950431 6.406823 43 H 6.101650 5.247164 7.413232 14.648394 6.134184 44 H 3.278208 3.907050 3.767492 10.646652 4.105194 45 H 2.596553 4.192451 2.685324 8.939495 3.798380 46 H 5.619707 7.053539 2.930185 9.537883 6.699501 47 H 6.658083 7.845084 3.443714 10.479561 7.723106 48 H 5.901770 6.797166 4.136750 11.234227 6.777462 11 12 13 14 15 11 C 0.000000 12 C 2.507492 0.000000 13 C 3.426943 1.547503 0.000000 14 C 4.698550 2.530398 1.561130 0.000000 15 C 5.861107 3.896547 2.548969 1.529006 0.000000 16 C 5.369030 2.891651 2.505607 1.499202 2.477743 17 C 7.061163 4.642920 4.775891 3.903957 4.685756 18 C 6.700537 4.260863 4.244023 3.657666 4.329552 19 C 10.726454 8.843504 8.896630 8.886680 9.195242 20 C 7.537187 5.240654 5.257457 4.914580 5.441767 21 C 8.495577 6.283362 6.501550 6.128392 6.734162 22 C 9.452789 7.360892 7.564874 7.319989 7.836867 23 C 9.557524 7.552627 7.597668 7.512105 7.872104 24 C 8.716529 6.711597 6.566875 6.564452 6.804926 25 C 7.673582 5.513293 5.313597 5.206454 5.503871 26 C 3.272110 2.526763 1.516911 2.515674 3.005903 27 C 3.979685 3.630197 2.524335 3.557451 3.574430 28 C 4.563800 4.767139 3.792832 4.698194 4.578845 29 C 4.595423 5.104090 4.332911 5.070868 5.084132 30 C 3.987303 4.385668 3.832032 4.403618 4.703270 31 C 3.276385 3.084967 2.547517 3.130450 3.707539 32 H 3.119892 4.447628 5.127863 6.640190 7.571821 33 H 1.077384 2.827669 3.677456 4.707319 5.882592 34 H 4.652856 2.617257 1.920181 2.505693 3.040647 35 H 4.650620 2.758516 2.158495 1.090113 2.155236 36 H 7.931833 5.585957 5.826693 4.937437 5.690541 37 H 8.646646 6.438973 6.792837 6.298257 7.021411 38 H 10.263840 8.222135 8.525266 8.251425 8.816790 39 H 9.039419 7.172872 6.907103 7.035380 7.137374 40 H 7.155955 5.029612 4.594424 4.575032 4.723012 41 H 4.471122 3.882940 2.718491 3.785195 3.665338 42 H 5.418765 6.151033 5.412202 6.114645 6.041182 43 H 4.457490 5.044654 4.676066 5.090824 5.453523 44 H 2.653064 1.086915 2.180419 2.667930 4.137287 45 H 3.279072 1.087603 2.157068 2.840151 4.205570 46 H 6.161896 4.167622 2.765958 2.155793 1.088097 47 H 6.755828 4.689157 3.499580 2.165697 1.088619 48 H 5.811350 4.236013 2.803071 2.164681 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.425410 0.000000 18 C 2.222774 1.367128 0.000000 19 C 7.717339 6.598689 5.686107 0.000000 20 C 3.586004 2.530525 1.466151 4.220047 0.000000 21 C 4.711677 3.019427 2.496236 3.709493 1.398137 22 C 5.962640 4.395019 3.763841 2.447144 2.416661 23 C 6.306148 5.195534 4.258302 1.427813 2.792235 24 C 5.521385 4.933840 3.752535 2.448201 2.416609 25 C 4.140997 3.756432 2.478202 3.711443 1.397559 26 C 3.835265 6.192549 5.728588 10.280596 6.745020 27 C 4.832325 7.195244 6.543431 10.566945 7.381754 28 C 6.074868 8.472251 7.887048 11.912210 8.757768 29 C 6.521071 8.908561 8.512573 12.927077 9.528911 30 C 5.824396 8.126200 7.909457 12.702179 9.051465 31 C 4.494978 6.773397 6.558162 11.442463 7.717277 32 H 7.039824 8.459042 7.685557 10.041084 7.979481 33 H 5.485199 7.208743 7.030500 11.452483 8.019820 34 H 2.503649 4.249298 3.238407 7.107534 3.831383 35 H 2.116673 4.255869 4.324773 9.777415 5.690272 36 H 3.480404 1.076056 2.205486 6.594693 2.930944 37 H 4.819548 2.726495 2.720136 4.572630 2.154178 38 H 6.849996 5.056394 4.635802 2.664717 3.396907 39 H 6.159564 5.870819 4.619178 2.667142 3.396641 40 H 3.755866 4.023290 2.673796 4.583906 2.142620 41 H 4.855596 7.116031 6.287209 9.838422 6.944580 42 H 7.578585 9.968315 9.584855 13.950866 10.597861 43 H 6.467107 8.670221 8.595814 13.570311 9.808507 44 H 3.050644 4.666832 4.602578 9.546736 5.747192 45 H 2.621847 3.920326 3.444840 7.860537 4.307027 46 H 2.745748 4.790414 4.148545 8.479545 5.022499 47 H 2.700178 4.528995 4.396961 9.376824 5.560220 48 H 3.427234 5.715120 5.378401 10.156575 6.479542 21 22 23 24 25 21 C 0.000000 22 C 1.381194 0.000000 23 C 2.404696 1.398172 0.000000 24 C 2.780673 2.419161 1.396987 0.000000 25 C 2.407825 2.781466 2.405197 1.382456 0.000000 26 C 8.010424 9.054298 9.017919 7.917502 6.705593 27 C 8.711321 9.629372 9.397469 8.181079 7.086270 28 C 10.088204 11.011376 10.762533 9.527859 8.452565 29 C 10.816213 11.836491 11.716789 10.542369 9.389648 30 C 10.267529 11.381424 11.422414 10.346415 9.112546 31 C 8.909727 10.042591 10.138069 9.111339 7.850452 32 H 8.859730 9.422961 9.178495 8.326561 7.691910 33 H 8.965789 10.018695 10.224586 9.407406 8.281664 34 H 5.161841 6.039008 5.864706 4.735551 3.559345 35 H 6.795788 8.059334 8.379486 7.516671 6.144864 36 H 2.916154 4.237660 5.263252 5.278193 4.283531 37 H 1.081002 2.127649 3.379902 3.861485 3.391662 38 H 2.141451 1.080256 2.149756 3.396618 3.861689 39 H 3.860972 3.396956 2.148863 1.080315 2.142152 40 H 3.384470 3.861225 3.385783 2.138435 1.079798 41 H 8.297442 9.103374 8.738243 7.465205 6.468044 42 H 11.891413 12.903181 12.758016 11.564130 10.430543 43 H 10.972614 12.136836 12.263518 11.238056 9.974287 44 H 6.687955 7.863521 8.214867 7.471979 6.225781 45 H 5.276100 6.330514 6.569932 5.821153 4.657036 46 H 6.378096 7.351717 7.219050 6.058796 4.838035 47 H 6.761602 7.902715 8.040232 7.066805 5.765396 48 H 7.788489 8.875647 8.857914 7.737282 6.466773 26 27 28 29 30 26 C 0.000000 27 C 1.390842 0.000000 28 C 2.398656 1.382612 0.000000 29 C 2.816027 2.424465 1.382412 0.000000 30 C 2.437075 2.783414 2.377692 1.387731 0.000000 31 C 1.389658 2.373258 2.711950 2.385199 1.380110 32 H 5.183482 5.182810 5.782335 6.348268 6.342680 33 H 3.340247 4.224872 4.646649 4.370509 3.508228 34 H 3.183017 3.590408 4.972397 5.854282 5.615974 35 H 2.705437 3.936473 4.874055 4.942963 4.030479 36 H 7.235955 8.264000 9.534042 9.935007 9.104281 37 H 8.304125 9.142845 10.501361 11.113210 10.441399 38 H 10.027444 10.649594 12.032196 12.824538 12.320913 39 H 8.147610 8.229634 9.529112 10.638448 10.582183 40 H 5.892530 6.152839 7.500189 8.492569 8.312032 41 H 2.140566 1.078112 2.142557 3.396468 3.861432 42 H 3.895370 3.394929 2.139103 1.079619 2.158967 43 H 3.399962 3.862728 3.372343 2.159775 1.079916 44 H 2.887012 4.182731 5.160535 5.220509 4.249730 45 H 3.444927 4.433606 5.670264 6.125474 5.452999 46 H 3.359199 3.616851 4.722817 5.487938 5.324372 47 H 3.998258 4.617608 5.529451 5.916087 5.449252 48 H 2.664537 3.043432 3.801002 4.218040 3.951759 31 32 33 34 35 31 C 0.000000 32 H 5.784911 0.000000 33 H 2.897893 4.150035 0.000000 34 H 4.418031 5.319489 5.200124 0.000000 35 H 2.795796 7.020204 4.412443 3.510864 0.000000 36 H 7.755257 9.303774 8.052649 5.284448 5.196721 37 H 9.066004 9.275505 9.017761 5.699243 6.814699 38 H 10.967927 10.217409 10.811766 7.063256 8.930240 39 H 9.418760 8.366835 9.793752 5.001735 8.048091 40 H 7.106915 7.203113 7.770287 2.753788 5.593374 41 H 3.357589 5.080146 4.917411 3.149792 4.415068 42 H 3.376613 7.039563 5.143394 6.903033 5.941012 43 H 2.128565 7.028458 3.755592 6.533559 4.520531 44 H 2.960270 5.149506 2.562766 3.526834 2.457739 45 H 4.132077 4.662045 3.720871 2.376763 3.251346 46 H 4.351174 7.430386 6.361109 2.581154 3.053565 47 H 4.501219 8.586114 6.690165 3.872754 2.513857 48 H 3.199970 7.619234 5.749631 3.675949 2.478454 36 37 38 39 40 36 H 0.000000 37 H 2.283570 0.000000 38 H 4.695001 2.453452 0.000000 39 H 6.291085 4.941750 4.287089 0.000000 40 H 4.752795 4.282703 4.941462 2.469769 0.000000 41 H 8.189366 8.841120 10.147724 7.409421 5.483299 42 H 10.990026 12.191714 13.895871 11.621859 9.514044 43 H 9.595143 11.060856 13.042028 11.528077 9.220059 44 H 5.530389 6.675647 8.659962 8.024469 5.823844 45 H 4.820553 5.442076 7.169011 6.361111 4.323364 46 H 5.807054 6.822101 8.376488 6.278593 3.953105 47 H 5.430841 6.960044 8.834589 7.472816 5.096716 48 H 6.718937 8.081151 9.867301 7.989587 5.618336 41 42 43 44 45 41 H 0.000000 42 H 4.275929 0.000000 43 H 4.940800 2.519933 0.000000 44 H 4.640670 6.229936 4.702392 0.000000 45 H 4.474391 7.182394 6.118839 1.768791 0.000000 46 H 3.382045 6.440516 6.187228 4.648651 4.319711 47 H 4.731614 6.820516 6.074858 4.775407 4.899778 48 H 3.324443 5.108112 4.707150 4.427838 4.770881 46 47 48 46 H 0.000000 47 H 1.770494 0.000000 48 H 1.767592 1.767883 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393430 0.0703517 0.0656440 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.7058973469 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.6660747890 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65150.chk" B after Tr= 0.000030 0.000014 -0.000019 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= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 2874 2738. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2322 102. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54787844 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 -0.000000388 0.000000571 -0.000000587 2 9 0.000000968 0.000001091 0.000000257 3 9 0.000001035 0.000000749 0.000000424 4 8 0.000000133 0.000000022 0.000000110 5 7 0.000000788 -0.000000130 0.000000766 6 7 0.000000515 -0.000000349 0.000000848 7 7 0.000001479 -0.000000172 0.000001347 8 7 -0.000000629 0.000000040 -0.000000389 9 7 -0.000002231 -0.000002250 -0.000000610 10 6 0.000001036 -0.000000536 0.000001190 11 6 0.000001078 -0.000000065 0.000001026 12 6 0.000000472 0.000000044 0.000000341 13 6 0.000000240 0.000000389 0.000000035 14 6 0.000000173 0.000000592 -0.000000291 15 6 -0.000000033 0.000000873 -0.000000542 16 6 0.000000059 0.000000215 -0.000000277 17 6 -0.000000714 -0.000000007 -0.000000643 18 6 -0.000000610 -0.000000186 -0.000000665 19 6 -0.000001756 -0.000001904 -0.000000491 20 6 -0.000000969 -0.000000703 -0.000000498 21 6 -0.000001191 -0.000000973 -0.000000590 22 6 -0.000001422 -0.000001403 -0.000000697 23 6 -0.000001660 -0.000001504 -0.000000544 24 6 -0.000001382 -0.000001246 -0.000000281 25 6 -0.000001132 -0.000000784 -0.000000456 26 6 0.000000658 0.000000592 0.000000259 27 6 0.000000734 0.000000539 0.000000267 28 6 0.000000898 0.000000877 0.000000512 29 6 0.000001378 0.000001153 0.000000403 30 6 0.000001320 0.000001236 0.000000395 31 6 0.000000960 0.000001004 0.000000317 32 1 0.000000980 -0.000000796 0.000001384 33 1 0.000001237 0.000000459 0.000000881 34 1 -0.000000152 -0.000000149 -0.000000049 35 1 0.000000272 0.000000949 -0.000000283 36 1 -0.000000883 -0.000000013 -0.000000749 37 1 -0.000001230 -0.000000813 -0.000000602 38 1 -0.000001699 -0.000001539 -0.000000640 39 1 -0.000001412 -0.000001372 -0.000000418 40 1 -0.000000898 -0.000000638 -0.000000410 41 1 0.000000458 0.000000313 0.000000220 42 1 0.000001527 0.000001382 0.000000578 43 1 0.000001508 0.000001523 0.000000459 44 1 0.000000546 0.000000429 0.000000330 45 1 0.000000283 -0.000000155 0.000000260 46 1 -0.000000262 0.000000589 -0.000000576 47 1 -0.000000247 0.000000995 -0.000000832 48 1 0.000000165 0.000001061 -0.000000489 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002250 RMS 0.000000861 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000207 RMS 0.000000056 Search for a local minimum. Step number 116 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 18 116 DE= -1.46D-11 DEPred=-2.12D-11 R= 6.86D-01 Trust test= 6.86D-01 RLast= 1.26D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 ITU= 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 Eigenvalues --- 0.00173 0.00176 0.00313 0.00364 0.00692 Eigenvalues --- 0.00863 0.01143 0.01378 0.01699 0.01776 Eigenvalues --- 0.01838 0.01879 0.01945 0.02113 0.02127 Eigenvalues --- 0.02183 0.02193 0.02222 0.02231 0.02236 Eigenvalues --- 0.02247 0.02257 0.02267 0.02281 0.02296 Eigenvalues --- 0.02310 0.02318 0.02321 0.02335 0.02404 Eigenvalues --- 0.02504 0.02589 0.02659 0.03770 0.04561 Eigenvalues --- 0.04931 0.05015 0.05392 0.05467 0.05590 Eigenvalues --- 0.05706 0.06015 0.06607 0.06752 0.07238 Eigenvalues --- 0.07637 0.08081 0.08316 0.09528 0.12797 Eigenvalues --- 0.15275 0.15559 0.15885 0.15922 0.15996 Eigenvalues --- 0.16001 0.16001 0.16003 0.16006 0.16021 Eigenvalues --- 0.16031 0.16128 0.16232 0.16704 0.17170 Eigenvalues --- 0.19018 0.19623 0.21011 0.22058 0.22244 Eigenvalues --- 0.22687 0.23006 0.23142 0.23789 0.24111 Eigenvalues --- 0.24489 0.24646 0.24897 0.25002 0.25008 Eigenvalues --- 0.25609 0.25785 0.26023 0.26425 0.27439 Eigenvalues --- 0.29724 0.29865 0.30631 0.30963 0.32541 Eigenvalues --- 0.33767 0.34304 0.34803 0.34989 0.35047 Eigenvalues --- 0.35136 0.35329 0.35524 0.35894 0.35955 Eigenvalues --- 0.35992 0.36022 0.36035 0.36084 0.36179 Eigenvalues --- 0.36504 0.36575 0.36637 0.37343 0.38352 Eigenvalues --- 0.39242 0.41328 0.41928 0.42931 0.43195 Eigenvalues --- 0.43493 0.44254 0.46139 0.46460 0.47210 Eigenvalues --- 0.47265 0.47540 0.48003 0.48354 0.48637 Eigenvalues --- 0.48849 0.50055 0.51074 0.52304 0.52814 Eigenvalues --- 0.53101 0.53695 0.54943 0.56202 0.60949 Eigenvalues --- 0.64687 0.68380 1.29443 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 116 115 114 113 112 111 110 109 108 107 RFO step: Lambda=-7.13316735D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.40984 0.59016 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.27545 0.00000 0.00000 0.00000 0.00000 3.27545 R2 3.23734 0.00000 -0.00000 -0.00000 -0.00000 3.23734 R3 2.56532 0.00000 -0.00000 -0.00000 -0.00000 2.56532 R4 2.53478 0.00000 0.00000 0.00000 0.00000 2.53478 R5 2.65006 0.00000 0.00000 0.00000 0.00000 2.65006 R6 1.83392 -0.00000 -0.00000 0.00000 -0.00000 1.83392 R7 2.54774 -0.00000 0.00000 0.00000 0.00000 2.54775 R8 2.54093 -0.00000 -0.00000 -0.00000 -0.00000 2.54093 R9 2.72097 0.00000 0.00000 0.00000 0.00000 2.72097 R10 2.49165 -0.00000 0.00000 -0.00000 -0.00000 2.49165 R11 2.56303 -0.00000 -0.00000 -0.00000 -0.00000 2.56303 R12 2.48691 0.00000 0.00000 0.00000 0.00000 2.48691 R13 2.45779 -0.00000 -0.00000 -0.00000 -0.00000 2.45779 R14 2.60049 -0.00000 0.00000 0.00000 0.00000 2.60049 R15 2.18994 -0.00000 -0.00000 -0.00000 -0.00000 2.18994 R16 2.03545 -0.00000 -0.00000 0.00000 0.00000 2.03545 R17 2.03596 0.00000 0.00000 0.00000 0.00000 2.03596 R18 2.92436 -0.00000 -0.00000 -0.00000 -0.00000 2.92436 R19 2.05397 0.00000 0.00000 0.00000 0.00000 2.05397 R20 2.05527 -0.00000 -0.00000 -0.00000 -0.00000 2.05527 R21 2.95011 -0.00000 -0.00000 -0.00000 -0.00000 2.95011 R22 2.86655 -0.00000 -0.00000 -0.00000 -0.00000 2.86655 R23 2.88940 -0.00000 0.00000 -0.00000 0.00000 2.88940 R24 2.83308 0.00000 0.00000 -0.00000 0.00000 2.83308 R25 2.06002 0.00000 0.00000 0.00000 0.00000 2.06002 R26 2.05621 -0.00000 0.00000 0.00000 0.00000 2.05621 R27 2.05719 0.00000 0.00000 0.00000 0.00000 2.05719 R28 2.05700 0.00000 -0.00000 -0.00000 -0.00000 2.05700 R29 2.58350 0.00000 0.00000 0.00000 0.00000 2.58350 R30 2.03345 0.00000 -0.00000 -0.00000 -0.00000 2.03345 R31 2.77062 0.00000 0.00000 0.00000 0.00000 2.77062 R32 2.69818 -0.00000 -0.00000 0.00000 0.00000 2.69818 R33 2.64210 -0.00000 0.00000 -0.00000 0.00000 2.64210 R34 2.64100 -0.00000 -0.00000 -0.00000 -0.00000 2.64100 R35 2.61008 -0.00000 -0.00000 0.00000 -0.00000 2.61008 R36 2.04280 0.00000 -0.00000 0.00000 -0.00000 2.04280 R37 2.64216 -0.00000 -0.00000 0.00000 -0.00000 2.64216 R38 2.04139 -0.00000 -0.00000 0.00000 0.00000 2.04139 R39 2.63992 -0.00000 -0.00000 0.00000 -0.00000 2.63992 R40 2.61246 0.00000 0.00000 0.00000 0.00000 2.61246 R41 2.04150 -0.00000 -0.00000 0.00000 -0.00000 2.04150 R42 2.04052 -0.00000 -0.00000 0.00000 -0.00000 2.04052 R43 2.62831 0.00000 0.00000 -0.00000 0.00000 2.62831 R44 2.62607 0.00000 0.00000 0.00000 0.00000 2.62607 R45 2.61276 -0.00000 -0.00000 -0.00000 -0.00000 2.61276 R46 2.03734 -0.00000 -0.00000 -0.00000 -0.00000 2.03734 R47 2.61238 -0.00000 -0.00000 -0.00000 -0.00000 2.61238 R48 2.62243 0.00000 0.00000 0.00000 0.00000 2.62243 R49 2.04018 -0.00000 -0.00000 -0.00000 -0.00000 2.04018 R50 2.60803 0.00000 0.00000 0.00000 0.00000 2.60803 R51 2.04074 0.00000 0.00000 0.00000 0.00000 2.04075 A1 1.56128 -0.00000 -0.00000 -0.00000 -0.00000 1.56128 A2 1.86094 -0.00000 -0.00000 0.00000 -0.00000 1.86094 A3 1.91584 -0.00000 -0.00000 -0.00000 -0.00000 1.91584 A4 2.12337 -0.00000 -0.00000 -0.00000 -0.00000 2.12337 A5 2.24138 0.00000 0.00000 0.00000 0.00000 2.24138 A6 1.78269 0.00000 0.00000 0.00000 0.00000 1.78269 A7 1.78443 0.00000 0.00000 0.00000 0.00000 1.78443 A8 1.95915 0.00000 0.00000 0.00000 0.00000 1.95915 A9 2.01394 -0.00000 -0.00000 -0.00000 -0.00000 2.01394 A10 2.12032 0.00000 0.00000 0.00000 0.00000 2.12032 A11 2.14890 -0.00000 -0.00000 -0.00000 -0.00000 2.14890 A12 1.92785 -0.00000 -0.00000 -0.00000 -0.00000 1.92785 A13 2.13772 0.00000 0.00000 0.00000 0.00000 2.13772 A14 2.21756 -0.00000 -0.00000 -0.00000 -0.00000 2.21756 A15 1.97336 -0.00000 -0.00000 0.00000 -0.00000 1.97336 A16 1.88252 0.00000 0.00000 0.00000 0.00000 1.88252 A17 1.88178 -0.00000 -0.00000 -0.00000 -0.00000 1.88178 A18 1.92858 0.00000 0.00000 0.00000 0.00000 1.92858 A19 1.89594 0.00000 -0.00000 -0.00000 -0.00000 1.89594 A20 1.90001 0.00000 0.00000 0.00000 0.00000 1.90001 A21 1.91750 -0.00000 -0.00000 -0.00000 -0.00000 1.91750 A22 1.92777 -0.00000 -0.00000 0.00000 -0.00000 1.92777 A23 1.86460 0.00000 -0.00000 -0.00000 -0.00000 1.86460 A24 1.90196 0.00000 0.00000 -0.00000 0.00000 1.90196 A25 1.93874 -0.00000 0.00000 0.00000 0.00000 1.93874 A26 1.91326 -0.00000 -0.00000 0.00000 -0.00000 1.91326 A27 1.93988 -0.00000 0.00000 0.00000 0.00000 1.93988 A28 1.91813 0.00000 0.00000 -0.00000 0.00000 1.91813 A29 1.87935 0.00000 -0.00000 -0.00000 -0.00000 1.87935 A30 1.91655 -0.00000 -0.00000 -0.00000 -0.00000 1.91655 A31 1.91307 0.00000 -0.00000 0.00000 -0.00000 1.91307 A32 1.89601 -0.00000 -0.00000 0.00000 -0.00000 1.89601 A33 1.91589 -0.00000 -0.00000 -0.00000 -0.00000 1.91589 A34 1.92905 0.00000 0.00000 0.00000 0.00000 1.92905 A35 1.92775 -0.00000 0.00000 0.00000 0.00000 1.92775 A36 1.89987 -0.00000 -0.00000 -0.00000 -0.00000 1.89987 A37 1.89542 0.00000 0.00000 -0.00000 0.00000 1.89542 A38 1.89522 -0.00000 -0.00000 0.00000 -0.00000 1.89522 A39 1.98525 0.00000 -0.00000 -0.00000 -0.00000 1.98525 A40 2.14614 -0.00000 -0.00000 0.00000 -0.00000 2.14614 A41 2.15178 0.00000 0.00000 -0.00000 0.00000 2.15178 A42 1.92914 -0.00000 0.00000 0.00000 0.00000 1.92914 A43 2.10859 -0.00000 -0.00000 -0.00000 -0.00000 2.10859 A44 2.24521 0.00000 0.00000 0.00000 0.00000 2.24521 A45 1.98991 -0.00000 -0.00000 -0.00000 -0.00000 1.98991 A46 2.08527 -0.00000 -0.00000 -0.00000 -0.00000 2.08527 A47 2.20796 0.00000 0.00000 0.00000 0.00000 2.20796 A48 2.11620 0.00000 0.00000 0.00000 0.00000 2.11620 A49 2.09149 -0.00000 0.00000 -0.00000 0.00000 2.09149 A50 2.07549 -0.00000 -0.00000 -0.00000 -0.00000 2.07549 A51 2.10840 -0.00000 0.00000 0.00000 0.00000 2.10840 A52 2.09659 0.00000 0.00000 0.00000 0.00000 2.09659 A53 2.07806 -0.00000 -0.00000 -0.00000 -0.00000 2.07806 A54 2.09106 0.00000 0.00000 0.00000 0.00000 2.09106 A55 2.10181 -0.00000 -0.00000 0.00000 -0.00000 2.10181 A56 2.09028 -0.00000 -0.00000 -0.00000 -0.00000 2.09028 A57 2.09400 0.00000 0.00000 0.00000 0.00000 2.09400 A58 2.09695 0.00000 0.00000 0.00000 0.00000 2.09695 A59 2.09223 -0.00000 -0.00000 -0.00000 -0.00000 2.09223 A60 2.09169 0.00000 0.00000 0.00000 0.00000 2.09169 A61 2.09049 -0.00000 0.00000 -0.00000 0.00000 2.09049 A62 2.10100 -0.00000 -0.00000 0.00000 -0.00000 2.10100 A63 2.10747 -0.00000 0.00000 0.00000 0.00000 2.10747 A64 2.08015 0.00000 0.00000 0.00000 0.00000 2.08015 A65 2.09555 0.00000 -0.00000 -0.00000 -0.00000 2.09555 A66 2.10181 -0.00000 -0.00000 -0.00000 -0.00000 2.10181 A67 2.13590 0.00000 0.00000 0.00000 0.00000 2.13590 A68 2.04547 -0.00000 0.00000 0.00000 0.00000 2.04547 A69 2.08975 -0.00000 -0.00000 -0.00000 -0.00000 2.08975 A70 2.08893 0.00000 0.00000 0.00000 0.00000 2.08893 A71 2.10449 -0.00000 -0.00000 -0.00000 -0.00000 2.10449 A72 2.07042 -0.00000 -0.00000 -0.00000 -0.00000 2.07042 A73 2.07429 -0.00000 -0.00000 -0.00000 -0.00000 2.07429 A74 2.13847 0.00000 0.00000 0.00000 0.00000 2.13847 A75 2.06400 -0.00000 -0.00000 -0.00000 -0.00000 2.06400 A76 2.09697 0.00000 0.00000 0.00000 0.00000 2.09697 A77 2.12219 -0.00000 -0.00000 0.00000 -0.00000 2.12219 A78 2.07743 0.00000 0.00000 0.00000 0.00000 2.07743 A79 2.12314 -0.00000 -0.00000 0.00000 -0.00000 2.12314 A80 2.08261 -0.00000 -0.00000 -0.00000 -0.00000 2.08261 A81 2.07537 0.00000 0.00000 0.00000 0.00000 2.07537 A82 2.05636 -0.00000 0.00000 0.00000 0.00000 2.05636 A83 2.15123 -0.00000 -0.00000 -0.00000 -0.00000 2.15123 A84 3.14006 -0.00000 -0.00000 -0.00000 -0.00000 3.14006 A85 3.14321 0.00000 0.00000 0.00000 0.00000 3.14322 D1 -0.00010 -0.00000 -0.00000 -0.00000 -0.00000 -0.00011 D2 3.13486 -0.00000 -0.00001 0.00000 -0.00001 3.13486 D3 0.00582 0.00000 0.00000 0.00000 0.00000 0.00582 D4 -3.11402 0.00000 -0.00000 -0.00000 -0.00000 -3.11403 D5 1.19293 0.00000 -0.00000 0.00000 -0.00000 1.19293 D6 -0.90578 -0.00000 -0.00000 0.00000 -0.00000 -0.90578 D7 -2.98556 0.00000 -0.00000 0.00000 -0.00000 -2.98556 D8 0.00637 -0.00000 -0.00000 -0.00000 -0.00000 0.00637 D9 3.07665 -0.00000 0.00000 -0.00000 -0.00000 3.07665 D10 -0.00848 0.00000 0.00000 -0.00000 0.00000 -0.00848 D11 -3.13962 -0.00000 0.00000 0.00000 0.00000 -3.13962 D12 -3.07259 0.00000 -0.00000 0.00000 -0.00000 -3.07259 D13 0.07945 0.00000 0.00000 0.00000 0.00000 0.07945 D14 -1.38410 0.00000 -0.00000 -0.00000 -0.00001 -1.38410 D15 2.76128 -0.00000 -0.00000 -0.00000 -0.00001 2.76128 D16 0.71210 -0.00000 -0.00000 -0.00000 -0.00001 0.71209 D17 1.67181 -0.00000 -0.00000 -0.00000 -0.00001 1.67181 D18 -0.46599 -0.00000 -0.00000 -0.00000 -0.00001 -0.46600 D19 -2.51518 -0.00000 -0.00000 -0.00000 -0.00001 -2.51518 D20 -0.00246 0.00000 0.00000 0.00000 0.00000 -0.00246 D21 3.13092 0.00000 0.00000 -0.00000 -0.00000 3.13092 D22 -0.00238 -0.00000 -0.00000 -0.00000 -0.00000 -0.00238 D23 -3.13562 -0.00000 -0.00000 0.00000 0.00000 -3.13562 D24 0.00638 0.00000 0.00000 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0.00000 -0.02646 D79 -0.00875 -0.00000 0.00000 0.00000 0.00000 -0.00875 D80 3.11513 0.00000 0.00000 0.00000 0.00000 3.11513 D81 -3.13592 -0.00000 -0.00000 -0.00000 -0.00000 -3.13592 D82 -0.00167 0.00000 -0.00000 -0.00000 -0.00000 -0.00167 D83 0.00567 -0.00000 -0.00000 -0.00000 -0.00000 0.00567 D84 3.13991 0.00000 -0.00000 -0.00000 -0.00000 3.13991 D85 0.00562 0.00000 -0.00000 -0.00000 -0.00000 0.00561 D86 3.13846 0.00000 0.00000 -0.00000 0.00000 3.13846 D87 -3.11845 -0.00000 -0.00000 -0.00000 -0.00000 -3.11845 D88 0.01440 -0.00000 -0.00000 -0.00000 -0.00000 0.01439 D89 3.13984 -0.00000 -0.00000 0.00000 -0.00000 3.13984 D90 0.00067 -0.00000 -0.00000 -0.00000 -0.00000 0.00067 D91 0.00694 -0.00000 -0.00000 0.00000 -0.00000 0.00694 D92 -3.13223 -0.00000 -0.00000 -0.00000 -0.00000 -3.13223 D93 3.14032 -0.00000 0.00000 0.00000 0.00000 3.14032 D94 0.00122 -0.00000 -0.00000 0.00000 -0.00000 0.00122 D95 -0.00370 -0.00000 0.00000 0.00000 0.00000 -0.00370 D96 3.14038 -0.00000 0.00000 0.00000 0.00000 3.14038 D97 0.00048 0.00000 0.00000 -0.00000 0.00000 0.00048 D98 -3.13370 -0.00000 0.00000 0.00000 0.00000 -3.13370 D99 3.13956 0.00000 0.00000 -0.00000 0.00000 3.13956 D100 0.00538 -0.00000 0.00000 -0.00000 0.00000 0.00539 D101 3.13400 -0.00000 -0.00000 -0.00000 -0.00000 3.13400 D102 -0.01415 -0.00000 -0.00000 -0.00000 -0.00000 -0.01415 D103 -0.00351 -0.00000 -0.00000 -0.00000 -0.00000 -0.00351 D104 3.13152 0.00000 0.00000 -0.00000 -0.00000 3.13152 D105 0.03077 0.00000 0.00000 0.00000 0.00000 0.03077 D106 -3.13430 0.00000 0.00000 0.00000 0.00000 -3.13430 D107 -3.11498 0.00000 0.00000 0.00000 0.00000 -3.11498 D108 0.00313 0.00000 0.00000 0.00000 0.00000 0.00313 D109 -3.14026 0.00000 0.00000 -0.00000 0.00000 -3.14026 D110 -0.00066 0.00000 -0.00000 -0.00000 -0.00000 -0.00066 D111 0.00795 -0.00000 0.00000 0.00000 0.00000 0.00795 D112 -3.13564 -0.00000 -0.00000 -0.00000 -0.00000 -3.13564 D113 -3.13826 -0.00000 -0.00000 0.00000 0.00000 -3.13826 D114 -0.00363 -0.00000 0.00000 0.00000 0.00000 -0.00363 D115 0.00533 0.00000 0.00000 0.00000 0.00000 0.00534 D116 3.13996 0.00000 0.00000 0.00000 0.00000 3.13996 D117 -0.00564 -0.00000 -0.00000 -0.00000 -0.00000 -0.00564 D118 3.13151 -0.00000 0.00000 -0.00000 0.00000 3.13151 D119 -3.14016 -0.00000 -0.00000 0.00000 -0.00000 -3.14016 D120 -0.00302 -0.00000 -0.00000 0.00000 -0.00000 -0.00302 D121 3.11986 -0.00000 0.00000 -0.00000 -0.00000 3.11986 D122 0.00151 -0.00000 -0.00000 -0.00000 -0.00000 0.00151 D123 -0.01739 -0.00000 -0.00000 -0.00000 -0.00000 -0.01739 D124 -3.13574 -0.00000 -0.00000 -0.00000 -0.00000 -3.13574 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000164 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-3.082430D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901143 8.086292 6.690734 2 9 0 -1.728374 11.014373 3.034125 3 9 0 2.309246 9.219957 -0.088450 4 8 0 1.183028 8.321563 4.465792 5 7 0 1.082092 11.276538 4.991515 6 7 0 2.353291 11.065676 5.388072 7 7 0 2.189093 12.999849 4.228914 8 7 0 -0.473189 7.322531 6.508625 9 7 0 3.562751 4.012980 12.045124 10 6 0 2.973032 12.125803 4.907901 11 6 0 1.006449 12.426901 4.299485 12 6 0 0.044181 10.308587 5.234527 13 6 0 0.064051 9.132851 4.228537 14 6 0 -1.251564 8.307412 4.386440 15 6 0 -1.243523 7.077573 3.477984 16 6 0 -1.419506 7.883117 5.814507 17 6 0 -2.169783 7.365907 8.062214 18 6 0 -0.873566 7.026031 7.791393 19 6 0 2.812856 4.525962 11.325764 20 6 0 0.072007 6.389150 8.713279 21 6 0 -0.186709 6.321789 10.085618 22 6 0 0.705742 5.710520 10.944442 23 6 0 1.886736 5.156816 10.440905 24 6 0 2.159037 5.224963 9.072409 25 6 0 1.257260 5.835893 8.221087 26 6 0 0.181203 9.636756 2.802573 27 6 0 1.215636 9.197579 1.983114 28 6 0 1.303590 9.659267 0.682835 29 6 0 0.394445 10.553041 0.148339 30 6 0 -0.638783 11.002663 0.958324 31 6 0 -0.723226 10.538853 2.255419 32 1 0 4.028606 12.277135 5.059664 33 1 0 0.081363 12.794392 3.887270 34 1 0 1.035052 7.887700 5.321172 35 1 0 -2.084293 8.956763 4.115788 36 1 0 -2.728238 7.215789 8.969678 37 1 0 -1.085682 6.764918 10.490648 38 1 0 0.501084 5.664487 12.004135 39 1 0 3.072563 4.797596 8.685232 40 1 0 1.460690 5.884122 7.161723 41 1 0 1.945497 8.504576 2.369606 42 1 0 0.500687 10.889592 -0.871966 43 1 0 -1.373830 11.707985 0.599932 44 1 0 -0.910528 10.826667 5.195703 45 1 0 0.187951 9.910933 6.236566 46 1 0 -0.383969 6.452756 3.711921 47 1 0 -2.151502 6.493586 3.618070 48 1 0 -1.181170 7.376821 2.433266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829062 0.000000 3 F 8.625004 5.410432 0.000000 4 O 4.656842 4.216297 4.776673 0.000000 5 N 5.378772 3.434941 5.616180 3.003073 0.000000 6 N 6.179219 4.712079 5.779353 3.122542 1.348209 7 N 7.490935 4.551503 5.739482 4.791099 2.185591 8 N 2.551755 5.222771 7.406995 2.813235 4.511619 9 N 9.329699 12.578299 13.263013 9.037325 10.424316 10 C 7.348611 5.181653 5.817910 4.227506 2.074583 11 C 6.310963 3.328007 5.588894 4.112497 1.344604 12 C 3.966620 2.912362 5.886401 2.415820 1.439876 13 C 3.993755 2.859988 4.866710 1.402351 2.492778 14 C 2.842495 3.063290 5.791092 2.435926 3.824628 15 C 3.753263 3.991301 5.470962 2.900246 5.032948 16 C 1.733293 4.198891 7.108842 2.963857 4.295418 17 C 1.713126 6.227988 9.483277 5.008880 5.941122 18 C 2.539030 6.266512 8.776989 4.119175 5.452589 19 C 8.173692 11.466190 12.351984 8.007630 9.417459 20 C 3.976254 7.542337 9.512578 4.796846 6.225621 21 C 4.691147 8.609334 10.869261 6.120271 7.218677 22 C 6.062008 9.830000 11.688117 7.001304 8.158404 23 C 6.750511 10.111398 11.294023 6.798000 8.233730 24 C 6.282118 9.224430 9.995193 5.635818 7.378013 25 C 4.969768 7.914243 9.033658 4.504033 6.329411 26 C 5.198326 2.365994 3.613904 2.345141 2.879575 27 C 6.351734 3.615600 2.342618 2.632899 3.659287 28 C 7.499926 4.069113 1.341349 4.014318 4.607531 29 C 7.729728 3.612056 2.345132 4.923592 4.944962 30 C 6.817919 2.344418 3.600646 4.775942 4.393523 31 C 5.516376 1.357507 4.053282 3.665506 3.359996 32 H 8.261052 6.232190 6.229415 4.908823 3.112520 33 H 6.238667 2.677960 5.791925 4.642688 2.127134 34 H 4.172382 4.758486 5.715111 0.970468 3.405160 35 H 2.838189 2.351687 6.086712 3.346844 4.021722 36 H 2.445660 7.117566 10.556638 6.066772 6.843544 37 H 4.413759 8.606431 11.378491 6.623373 7.436023 38 H 6.758145 10.679553 12.733477 8.021952 9.000530 39 H 7.104837 9.676380 9.854817 5.813119 7.718952 40 H 4.908866 7.316192 8.025762 3.645032 5.825057 41 H 6.506692 4.498666 2.585754 2.238046 3.911987 42 H 8.753593 4.499093 2.583111 5.962552 5.904927 43 H 7.248946 2.555797 4.497688 5.740231 5.050118 44 H 3.702341 2.318733 6.393022 3.345339 2.052952 45 H 3.616364 3.891723 6.706949 2.579130 2.052930 46 H 4.228231 4.803663 5.417899 2.552693 5.201497 47 H 3.541177 4.577941 6.408562 3.896052 5.934569 48 H 4.646256 3.727231 4.683930 3.257781 5.184090 6 7 8 9 10 6 N 0.000000 7 N 2.260892 0.000000 8 N 4.822424 6.672089 0.000000 9 N 9.773416 11.989324 7.608861 0.000000 10 C 1.318526 1.356297 6.124556 10.821535 0.000000 11 C 2.202711 1.316015 5.755365 11.718518 2.080451 12 C 2.434902 3.585358 3.287481 9.919639 3.462243 13 C 3.212625 4.412423 2.960521 9.977625 4.228649 14 C 4.648254 5.820816 2.465670 10.013751 5.718325 15 C 5.700042 6.886225 3.136591 10.290184 6.731168 16 C 4.954243 6.458872 1.300605 8.866873 6.173873 17 C 6.426315 8.089208 2.300859 7.743877 7.684715 18 C 5.701516 7.599844 1.376120 6.844970 7.008460 19 C 8.845069 11.070733 6.467126 1.158867 9.948477 20 C 6.175042 8.263953 2.455389 5.378910 7.470343 21 C 7.143039 9.194667 3.725377 4.819617 8.395195 22 C 7.890841 10.021625 4.864661 3.500806 9.095949 23 C 7.788672 10.009666 5.071725 2.586678 8.964426 24 C 6.908401 9.160196 4.231004 3.503762 8.101068 25 C 6.047966 8.253970 2.852556 4.823023 7.313278 26 C 3.666686 4.168508 4.417996 11.335188 4.292094 27 C 4.046948 4.522001 5.181524 11.559977 4.496367 28 C 5.021863 4.951593 6.523581 12.887435 5.169334 29 C 5.617355 5.085146 7.186253 13.940734 5.637031 30 C 5.345947 4.762604 6.661579 13.763201 5.468621 31 C 4.422219 4.293342 5.338259 12.521779 4.818340 32 H 2.093362 2.143891 6.849362 10.830971 1.077111 33 H 3.225294 2.145101 6.092643 12.481340 3.138543 34 H 3.441186 5.353401 2.001063 8.161755 4.678469 35 H 5.075270 5.883975 3.315425 10.918080 6.020530 36 H 7.312419 8.950438 3.339673 7.700188 8.550482 37 H 7.507286 9.423791 4.067257 5.621164 8.739526 38 H 8.739326 10.821783 5.822280 3.478931 9.910382 39 H 7.118809 9.376366 4.866752 3.484937 8.245044 40 H 5.548971 7.730815 2.497087 5.636261 6.806281 41 H 3.979531 4.870712 4.937485 10.789143 4.540049 42 H 6.530790 5.772596 8.255028 14.950426 6.406838 43 H 6.101662 5.247174 7.413233 14.648391 6.134197 44 H 3.278208 3.907051 3.767493 10.646649 4.105195 45 H 2.596550 4.192450 2.685321 8.939489 3.798378 46 H 5.619707 7.053534 2.930192 9.537892 6.699498 47 H 6.658083 7.845084 3.443717 10.479567 7.723106 48 H 5.901775 6.797166 4.136754 11.234235 6.777466 11 12 13 14 15 11 C 0.000000 12 C 2.507492 0.000000 13 C 3.426940 1.547503 0.000000 14 C 4.698551 2.530397 1.561129 0.000000 15 C 5.861105 3.896547 2.548969 1.529006 0.000000 16 C 5.369034 2.891654 2.505608 1.499202 2.477743 17 C 7.061179 4.642932 4.775896 3.903956 4.685751 18 C 6.700543 4.260868 4.244026 3.657667 4.329552 19 C 10.726441 8.843499 8.896627 8.886681 9.195248 20 C 7.537187 5.240656 5.257458 4.914581 5.441769 21 C 8.495609 6.283388 6.501565 6.128397 6.734159 22 C 9.452812 7.360911 7.564886 7.319992 7.836866 23 C 9.557514 7.552624 7.597667 7.512105 7.872109 24 C 8.716489 6.711571 6.566860 6.564449 6.804937 25 C 7.673543 5.513266 5.313580 5.206450 5.503882 26 C 3.272107 2.526763 1.516911 2.515673 3.005901 27 C 3.979680 3.630198 2.524335 3.557450 3.574427 28 C 4.563797 4.767140 3.792832 4.698192 4.578841 29 C 4.595423 5.104091 4.332911 5.070867 5.084128 30 C 3.987305 4.385669 3.832032 4.403618 4.703267 31 C 3.276387 3.084967 2.547517 3.130451 3.707537 32 H 3.119893 4.447628 5.127864 6.640190 7.571822 33 H 1.077384 2.827669 3.677452 4.707320 5.882590 34 H 4.652850 2.617256 1.920181 2.505692 3.040650 35 H 4.650622 2.758515 2.158494 1.090113 2.155236 36 H 7.931853 5.585970 5.826698 4.937436 5.690534 37 H 8.646709 6.439021 6.792865 6.298266 7.021404 38 H 10.263882 8.222167 8.525284 8.251431 8.816786 39 H 9.039353 7.172830 6.907077 7.035374 7.137389 40 H 7.155885 5.029560 4.594389 4.575024 4.723031 41 H 4.471116 3.882941 2.718491 3.785194 3.665336 42 H 5.418765 6.151034 5.412202 6.114644 6.041178 43 H 4.457495 5.044655 4.676066 5.090824 5.453520 44 H 2.653066 1.086915 2.180419 2.667932 4.137288 45 H 3.279073 1.087603 2.157068 2.840149 4.205570 46 H 6.161891 4.167622 2.765957 2.155793 1.088097 47 H 6.755828 4.689157 3.499580 2.165697 1.088619 48 H 5.811348 4.236013 2.803072 2.164681 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.425410 0.000000 18 C 2.222774 1.367128 0.000000 19 C 7.717340 6.598692 5.686108 0.000000 20 C 3.586004 2.530526 1.466151 4.220048 0.000000 21 C 4.711680 3.019425 2.496237 3.709493 1.398137 22 C 5.962642 4.395018 3.763841 2.447144 2.416661 23 C 6.306149 5.195536 4.258303 1.427813 2.792236 24 C 5.521384 4.933844 3.752536 2.448201 2.416609 25 C 4.140994 3.756436 2.478202 3.711444 1.397559 26 C 3.835266 6.192553 5.728590 10.280593 6.745021 27 C 4.832324 7.195245 6.543431 10.566941 7.381753 28 C 6.074867 8.472252 7.887048 11.912205 8.757767 29 C 6.521071 8.908564 8.512575 12.927073 9.528911 30 C 5.824397 8.126205 7.909460 12.702176 9.051466 31 C 4.494980 6.773403 6.558165 11.442460 7.717278 32 H 7.039823 8.459048 7.685553 10.041053 7.979470 33 H 5.485205 7.208764 7.030509 11.452475 8.019824 34 H 2.503648 4.249300 3.238408 7.107531 3.831383 35 H 2.116673 4.255869 4.324773 9.777414 5.690272 36 H 3.480404 1.076056 2.205487 6.594697 2.930946 37 H 4.819554 2.726490 2.720138 4.572630 2.154179 38 H 6.849999 5.056392 4.635802 2.664717 3.396908 39 H 6.159561 5.870823 4.619178 2.667142 3.396641 40 H 3.755862 4.023295 2.673797 4.583906 2.142620 41 H 4.855594 7.116030 6.287208 9.838417 6.944579 42 H 7.578585 9.968317 9.584856 13.950861 10.597861 43 H 6.467109 8.670227 8.595817 13.570308 9.808509 44 H 3.050650 4.666849 4.602588 9.546734 5.747197 45 H 2.621848 3.920339 3.444846 7.860532 4.307029 46 H 2.745749 4.790410 4.148547 8.479554 5.022503 47 H 2.700176 4.528984 4.396958 9.376830 5.560220 48 H 3.427234 5.715115 5.378401 10.156582 6.479545 21 22 23 24 25 21 C 0.000000 22 C 1.381194 0.000000 23 C 2.404696 1.398172 0.000000 24 C 2.780673 2.419161 1.396987 0.000000 25 C 2.407824 2.781466 2.405197 1.382456 0.000000 26 C 8.010438 9.054309 9.017917 7.917486 6.705577 27 C 8.711333 9.629381 9.397466 8.181063 7.086253 28 C 10.088215 11.011385 10.762530 9.527843 8.452549 29 C 10.816226 11.836501 11.716786 10.542354 9.389633 30 C 10.267544 11.381436 11.422412 10.346400 9.112531 31 C 8.909742 10.042603 10.138067 9.111324 7.850437 32 H 8.859754 9.422976 9.178469 8.326496 7.691850 33 H 8.965823 10.018722 10.224582 9.407373 8.281632 34 H 5.161853 6.039017 5.864704 4.735535 3.559326 35 H 6.795792 8.059337 8.379486 7.516667 6.144859 36 H 2.916150 4.237659 5.263256 5.278200 4.283538 37 H 1.081002 2.127648 3.379902 3.861485 3.391662 38 H 2.141451 1.080256 2.149756 3.396617 3.861688 39 H 3.860971 3.396955 2.148863 1.080315 2.142152 40 H 3.384470 3.861224 3.385783 2.138434 1.079798 41 H 8.297452 9.103382 8.738239 7.465188 6.468027 42 H 11.891425 12.903191 12.758013 11.564115 10.430527 43 H 10.972630 12.136849 12.263517 11.238042 9.974272 44 H 6.687983 7.863543 8.214867 7.471959 6.225760 45 H 5.276128 6.330535 6.569928 5.821125 4.657005 46 H 6.378094 7.351718 7.219057 6.058811 4.838051 47 H 6.761590 7.902706 8.040236 7.066821 5.765413 48 H 7.788488 8.875647 8.857920 7.737292 6.466783 26 27 28 29 30 26 C 0.000000 27 C 1.390842 0.000000 28 C 2.398655 1.382612 0.000000 29 C 2.816027 2.424465 1.382412 0.000000 30 C 2.437074 2.783414 2.377692 1.387731 0.000000 31 C 1.389658 2.373258 2.711950 2.385199 1.380110 32 H 5.183490 5.182820 5.782350 6.348285 6.342696 33 H 3.340240 4.224861 4.646639 4.370501 3.508223 34 H 3.183017 3.590407 4.972397 5.854282 5.615973 35 H 2.705438 3.936473 4.874056 4.942964 4.030481 36 H 7.235959 8.264001 9.534043 9.935010 9.104286 37 H 8.304152 9.142868 10.501384 11.113235 10.441427 38 H 10.027462 10.649610 12.032212 12.824556 12.320932 39 H 8.147583 8.229606 9.529085 10.638421 10.582157 40 H 5.892498 6.152807 7.500159 8.492540 8.312003 41 H 2.140567 1.078112 2.142557 3.396468 3.861432 42 H 3.895370 3.394929 2.139103 1.079619 2.158967 43 H 3.399962 3.862728 3.372343 2.159775 1.079916 44 H 2.887012 4.182730 5.160535 5.220508 4.249729 45 H 3.444928 4.433607 5.670265 6.125475 5.452999 46 H 3.359194 3.616844 4.722809 5.487930 5.324366 47 H 3.998258 4.617606 5.529449 5.916085 5.449251 48 H 2.664537 3.043432 3.801000 4.218036 3.951755 31 32 33 34 35 31 C 0.000000 32 H 5.784922 0.000000 33 H 2.897889 4.150035 0.000000 34 H 4.418031 5.319482 5.200118 0.000000 35 H 2.795797 7.020206 4.412446 3.510863 0.000000 36 H 7.755263 9.303783 8.052673 5.284450 5.196721 37 H 9.066033 9.275563 9.017825 5.699266 6.814708 38 H 10.967947 10.217447 10.811810 7.063271 8.930246 39 H 9.418734 8.366736 9.793696 5.001709 8.048084 40 H 7.106886 7.203017 7.770227 2.753746 5.593366 41 H 3.357589 5.080153 4.917400 3.149792 4.415068 42 H 3.376613 7.039582 5.143386 6.903033 5.941013 43 H 2.128565 7.028474 3.755590 6.533559 4.520533 44 H 2.960269 5.149506 2.562769 3.526834 2.457739 45 H 4.132077 4.662043 3.720873 2.376762 3.251343 46 H 4.351170 7.430384 6.361103 2.581157 3.053565 47 H 4.501219 8.586114 6.690165 3.872755 2.513858 48 H 3.199967 7.619239 5.749626 3.675954 2.478453 36 37 38 39 40 36 H 0.000000 37 H 2.283555 0.000000 38 H 4.694997 2.453451 0.000000 39 H 6.291094 4.941749 4.287089 0.000000 40 H 4.752805 4.282704 4.941462 2.469768 0.000000 41 H 8.189366 8.841141 10.147738 7.409393 5.483266 42 H 10.990029 12.191739 13.895888 11.621833 9.514016 43 H 9.595149 11.060886 13.042048 11.528051 9.220031 44 H 5.530407 6.675697 8.659995 8.024434 5.823802 45 H 4.820566 5.442128 7.169045 6.361066 4.323307 46 H 5.807049 6.822095 8.376485 6.278614 3.953131 47 H 5.430829 6.960022 8.834574 7.472842 5.096749 48 H 6.718931 8.081147 9.867300 7.989601 5.618352 41 42 43 44 45 41 H 0.000000 42 H 4.275929 0.000000 43 H 4.940800 2.519933 0.000000 44 H 4.640669 6.229935 4.702391 0.000000 45 H 4.474392 7.182396 6.118840 1.768791 0.000000 46 H 3.382039 6.440508 6.187223 4.648653 4.319711 47 H 4.731611 6.820514 6.074857 4.775409 4.899777 48 H 3.324444 5.108108 4.707145 4.427838 4.770881 46 47 48 46 H 0.000000 47 H 1.770494 0.000000 48 H 1.767592 1.767883 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393426 0.0703518 0.0656439 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.7057464372 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.6659238838 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65150.chk" B after Tr= -0.000021 -0.000007 0.000011 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 3429 3301. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 3.58D-15 for 2750 2634. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54787844 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 -0.000000304 0.000000544 -0.000000634 2 9 0.000000992 0.000001061 0.000000244 3 9 0.000001012 0.000000761 0.000000450 4 8 0.000000093 0.000000029 0.000000076 5 7 0.000000771 0.000000016 0.000000650 6 7 0.000000683 -0.000000512 0.000000904 7 7 0.000001127 -0.000000167 0.000001245 8 7 -0.000000493 -0.000000063 -0.000000289 9 7 -0.000002076 -0.000002307 -0.000000498 10 6 0.000001011 -0.000000607 0.000001275 11 6 0.000001156 0.000000144 0.000000970 12 6 0.000000405 0.000000086 0.000000380 13 6 0.000000377 0.000000338 0.000000089 14 6 0.000000092 0.000000616 -0.000000260 15 6 -0.000000039 0.000000830 -0.000000582 16 6 -0.000000238 0.000000385 -0.000000442 17 6 -0.000000557 -0.000000007 -0.000000659 18 6 -0.000000694 -0.000000245 -0.000000470 19 6 -0.000001918 -0.000001904 -0.000000562 20 6 -0.000001019 -0.000000651 -0.000000588 21 6 -0.000001215 -0.000000917 -0.000000628 22 6 -0.000001513 -0.000001327 -0.000000570 23 6 -0.000001589 -0.000001493 -0.000000575 24 6 -0.000001384 -0.000001256 -0.000000478 25 6 -0.000001112 -0.000000851 -0.000000391 26 6 0.000000661 0.000000653 0.000000212 27 6 0.000000686 0.000000573 0.000000288 28 6 0.000001006 0.000000821 0.000000433 29 6 0.000001301 0.000001190 0.000000453 30 6 0.000001290 0.000001256 0.000000413 31 6 0.000000987 0.000000966 0.000000316 32 1 0.000001014 -0.000000810 0.000001400 33 1 0.000001353 0.000000381 0.000000951 34 1 -0.000000135 -0.000000146 -0.000000033 35 1 0.000000307 0.000000908 -0.000000268 36 1 -0.000000869 -0.000000026 -0.000000751 37 1 -0.000001202 -0.000000782 -0.000000597 38 1 -0.000001692 -0.000001515 -0.000000622 39 1 -0.000001426 -0.000001397 -0.000000415 40 1 -0.000000904 -0.000000668 -0.000000412 41 1 0.000000457 0.000000303 0.000000229 42 1 0.000001537 0.000001386 0.000000557 43 1 0.000001522 0.000001514 0.000000458 44 1 0.000000623 0.000000366 0.000000332 45 1 0.000000237 -0.000000136 0.000000286 46 1 -0.000000255 0.000000579 -0.000000575 47 1 -0.000000231 0.000001021 -0.000000830 48 1 0.000000165 0.000001060 -0.000000481 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002307 RMS 0.000000860 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000107 RMS 0.000000020 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 18 117 DE= -1.23D-11 DEPred=-3.08D-11 R= 3.98D-01 Trust test= 3.98D-01 RLast= 7.64D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 ITU= -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 Eigenvalues --- 0.00173 0.00196 0.00310 0.00371 0.00691 Eigenvalues --- 0.00860 0.01142 0.01376 0.01700 0.01776 Eigenvalues --- 0.01839 0.01878 0.01945 0.02113 0.02127 Eigenvalues --- 0.02183 0.02194 0.02222 0.02231 0.02237 Eigenvalues --- 0.02247 0.02257 0.02267 0.02281 0.02296 Eigenvalues --- 0.02310 0.02319 0.02320 0.02335 0.02404 Eigenvalues --- 0.02503 0.02589 0.02658 0.03770 0.04565 Eigenvalues --- 0.04861 0.05001 0.05392 0.05463 0.05590 Eigenvalues --- 0.05706 0.06019 0.06601 0.06758 0.07133 Eigenvalues --- 0.07617 0.08081 0.08322 0.09526 0.12798 Eigenvalues --- 0.15292 0.15551 0.15887 0.15922 0.15996 Eigenvalues --- 0.16001 0.16001 0.16003 0.16006 0.16021 Eigenvalues --- 0.16031 0.16130 0.16233 0.16700 0.17182 Eigenvalues --- 0.19021 0.19625 0.20968 0.22059 0.22245 Eigenvalues --- 0.22712 0.23006 0.23139 0.23777 0.24111 Eigenvalues --- 0.24488 0.24647 0.24897 0.25001 0.25008 Eigenvalues --- 0.25607 0.25786 0.26023 0.26425 0.27438 Eigenvalues --- 0.29720 0.29863 0.30634 0.30965 0.32535 Eigenvalues --- 0.33769 0.34294 0.34803 0.34988 0.35047 Eigenvalues --- 0.35136 0.35329 0.35526 0.35894 0.35955 Eigenvalues --- 0.35992 0.36022 0.36034 0.36084 0.36179 Eigenvalues --- 0.36504 0.36575 0.36637 0.37341 0.38356 Eigenvalues --- 0.39233 0.41306 0.41933 0.42929 0.43212 Eigenvalues --- 0.43499 0.44250 0.46140 0.46472 0.47200 Eigenvalues --- 0.47266 0.47540 0.48007 0.48353 0.48635 Eigenvalues --- 0.48856 0.50051 0.51082 0.52332 0.52822 Eigenvalues --- 0.53079 0.53695 0.54955 0.56202 0.60955 Eigenvalues --- 0.64658 0.68365 1.29424 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 117 116 115 114 113 112 111 110 109 108 RFO step: Lambda=-2.56220071D-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= 1.72891031D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000501 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27545 -0.00000 0.00000 -0.00000 -0.00000 3.27545 R2 3.23734 0.00000 0.00000 0.00000 0.00000 3.23734 R3 2.56532 -0.00000 0.00000 -0.00000 -0.00000 2.56532 R4 2.53478 0.00000 0.00000 0.00000 0.00000 2.53478 R5 2.65006 -0.00000 0.00000 -0.00000 -0.00000 2.65006 R6 1.83392 0.00000 0.00000 0.00000 0.00000 1.83392 R7 2.54775 0.00000 0.00000 0.00000 0.00000 2.54775 R8 2.54093 -0.00000 0.00000 -0.00000 -0.00000 2.54093 R9 2.72097 0.00000 0.00000 0.00000 0.00000 2.72097 R10 2.49165 -0.00000 0.00000 -0.00000 -0.00000 2.49165 R11 2.56303 0.00000 0.00000 0.00000 0.00000 2.56303 R12 2.48691 -0.00000 0.00000 -0.00000 -0.00000 2.48691 R13 2.45779 0.00000 0.00000 0.00000 0.00000 2.45779 R14 2.60049 -0.00000 0.00000 -0.00000 -0.00000 2.60049 R15 2.18994 0.00000 0.00000 0.00000 0.00000 2.18994 R16 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R17 2.03596 -0.00000 0.00000 -0.00000 -0.00000 2.03596 R18 2.92436 -0.00000 0.00000 -0.00000 -0.00000 2.92436 R19 2.05397 -0.00000 0.00000 -0.00000 -0.00000 2.05397 R20 2.05527 -0.00000 0.00000 0.00000 0.00000 2.05527 R21 2.95011 0.00000 0.00000 0.00000 0.00000 2.95011 R22 2.86655 -0.00000 0.00000 -0.00000 -0.00000 2.86655 R23 2.88940 0.00000 0.00000 -0.00000 -0.00000 2.88940 R24 2.83308 -0.00000 0.00000 -0.00000 -0.00000 2.83308 R25 2.06002 0.00000 0.00000 0.00000 0.00000 2.06002 R26 2.05621 -0.00000 0.00000 -0.00000 -0.00000 2.05621 R27 2.05719 0.00000 0.00000 0.00000 0.00000 2.05719 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58350 -0.00000 0.00000 -0.00000 -0.00000 2.58350 R30 2.03345 0.00000 0.00000 0.00000 0.00000 2.03345 R31 2.77062 -0.00000 0.00000 -0.00000 -0.00000 2.77062 R32 2.69818 -0.00000 0.00000 -0.00000 -0.00000 2.69818 R33 2.64210 -0.00000 0.00000 -0.00000 -0.00000 2.64210 R34 2.64100 -0.00000 0.00000 -0.00000 -0.00000 2.64100 R35 2.61008 -0.00000 0.00000 0.00000 0.00000 2.61008 R36 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 R37 2.64216 -0.00000 0.00000 -0.00000 -0.00000 2.64216 R38 2.04139 -0.00000 0.00000 -0.00000 -0.00000 2.04139 R39 2.63992 -0.00000 0.00000 -0.00000 -0.00000 2.63992 R40 2.61246 -0.00000 0.00000 -0.00000 -0.00000 2.61246 R41 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R42 2.04052 -0.00000 0.00000 -0.00000 -0.00000 2.04052 R43 2.62831 -0.00000 0.00000 -0.00000 -0.00000 2.62831 R44 2.62607 -0.00000 0.00000 -0.00000 -0.00000 2.62607 R45 2.61276 -0.00000 0.00000 -0.00000 -0.00000 2.61276 R46 2.03734 -0.00000 0.00000 -0.00000 -0.00000 2.03734 R47 2.61238 0.00000 0.00000 0.00000 0.00000 2.61238 R48 2.62243 0.00000 0.00000 0.00000 0.00000 2.62243 R49 2.04018 0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60803 0.00000 0.00000 -0.00000 -0.00000 2.60803 R51 2.04075 -0.00000 0.00000 -0.00000 -0.00000 2.04075 A1 1.56128 -0.00000 0.00000 -0.00000 -0.00000 1.56128 A2 1.86094 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000031 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-3.476882D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901141 8.086295 6.690735 2 9 0 -1.728374 11.014372 3.034125 3 9 0 2.309247 9.219959 -0.088450 4 8 0 1.183030 8.321565 4.465793 5 7 0 1.082090 11.276541 4.991514 6 7 0 2.353289 11.065681 5.388071 7 7 0 2.189086 12.999853 4.228913 8 7 0 -0.473188 7.322530 6.508625 9 7 0 3.562747 4.012973 12.045124 10 6 0 2.973028 12.125808 4.907900 11 6 0 1.006445 12.426903 4.299485 12 6 0 0.044181 10.308587 5.234527 13 6 0 0.064052 9.132851 4.228537 14 6 0 -1.251562 8.307411 4.386440 15 6 0 -1.243519 7.077572 3.477985 16 6 0 -1.419504 7.883117 5.814507 17 6 0 -2.169781 7.365911 8.062215 18 6 0 -0.873564 7.026032 7.791393 19 6 0 2.812853 4.525956 11.325764 20 6 0 0.072008 6.389150 8.713279 21 6 0 -0.186705 6.321795 10.085619 22 6 0 0.705745 5.710524 10.944443 23 6 0 1.886735 5.156813 10.440905 24 6 0 2.159032 5.224953 9.072408 25 6 0 1.257257 5.835885 8.221087 26 6 0 0.181204 9.636756 2.802573 27 6 0 1.215638 9.197580 1.983114 28 6 0 1.303592 9.659268 0.682836 29 6 0 0.394446 10.553041 0.148339 30 6 0 -0.638783 11.002661 0.958324 31 6 0 -0.723226 10.538852 2.255418 32 1 0 4.028602 12.277143 5.059662 33 1 0 0.081357 12.794393 3.887271 34 1 0 1.035054 7.887701 5.321172 35 1 0 -2.084291 8.956761 4.115786 36 1 0 -2.728236 7.215794 8.969679 37 1 0 -1.085675 6.764930 10.490649 38 1 0 0.501089 5.664496 12.004137 39 1 0 3.072555 4.797579 8.685230 40 1 0 1.460684 5.884109 7.161721 41 1 0 1.945499 8.504578 2.369606 42 1 0 0.500687 10.889592 -0.871966 43 1 0 -1.373831 11.707983 0.599931 44 1 0 -0.910530 10.826666 5.195703 45 1 0 0.187952 9.910933 6.236566 46 1 0 -0.383965 6.452756 3.711923 47 1 0 -2.151498 6.493584 3.618071 48 1 0 -1.181165 7.376818 2.433266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829059 0.000000 3 F 8.625004 5.410432 0.000000 4 O 4.656841 4.216297 4.776673 0.000000 5 N 5.378768 3.434940 5.616180 3.003074 0.000000 6 N 6.179216 4.712077 5.779352 3.122543 1.348209 7 N 7.490930 4.551500 5.739483 4.791101 2.185591 8 N 2.551755 5.222771 7.406996 2.813236 4.511621 9 N 9.329699 12.578301 13.263016 9.037327 10.424322 10 C 7.348607 5.181651 5.817910 4.227508 2.074583 11 C 6.310957 3.328005 5.588896 4.112499 1.344604 12 C 3.966616 2.912362 5.886401 2.415820 1.439876 13 C 3.993753 2.859988 4.866710 1.402351 2.492778 14 C 2.842495 3.063290 5.791092 2.435926 3.824628 15 C 3.753265 3.991302 5.470962 2.900246 5.032948 16 C 1.733293 4.198890 7.108842 2.963857 4.295418 17 C 1.713126 6.227985 9.483276 5.008879 5.941119 18 C 2.539030 6.266511 8.776989 4.119175 5.452590 19 C 8.173691 11.466192 12.351986 8.007632 9.417465 20 C 3.976254 7.542336 9.512579 4.796846 6.225623 21 C 4.691147 8.609332 10.869260 6.120270 7.218674 22 C 6.062008 9.829998 11.688117 7.001303 8.158403 23 C 6.750511 10.111399 11.294024 6.798001 8.233734 24 C 6.282117 9.224433 9.995197 5.635822 7.378022 25 C 4.969768 7.914246 9.033661 4.504037 6.329420 26 C 5.198325 2.365994 3.613904 2.345141 2.879575 27 C 6.351733 3.615600 2.342618 2.632900 3.659287 28 C 7.499925 4.069113 1.341349 4.014318 4.607531 29 C 7.729727 3.612056 2.345132 4.923592 4.944962 30 C 6.817917 2.344418 3.600646 4.775942 4.393522 31 C 5.516374 1.357507 4.053282 3.665506 3.359996 32 H 8.261049 6.232188 6.229415 4.908824 3.112520 33 H 6.238661 2.677958 5.791928 4.642689 2.127133 34 H 4.172382 4.758486 5.715111 0.970468 3.405161 35 H 2.838189 2.351686 6.086712 3.346844 4.021722 36 H 2.445660 7.117564 10.556638 6.066772 6.843540 37 H 4.413759 8.606426 11.378489 6.623370 7.436015 38 H 6.758145 10.679550 12.733476 8.021950 9.000527 39 H 7.104837 9.676384 9.854823 5.813125 7.718965 40 H 4.908866 7.316197 8.025767 3.645039 5.825071 41 H 6.506691 4.498666 2.585754 2.238046 3.911988 42 H 8.753591 4.499093 2.583111 5.962552 5.904927 43 H 7.248944 2.555797 4.497688 5.740231 5.050117 44 H 3.702335 2.318733 6.393023 3.345339 2.052952 45 H 3.616361 3.891723 6.706949 2.579130 2.052930 46 H 4.228233 4.803664 5.417900 2.552693 5.201497 47 H 3.541181 4.577941 6.408562 3.896052 5.934569 48 H 4.646258 3.727232 4.683930 3.257780 5.184090 6 7 8 9 10 6 N 0.000000 7 N 2.260892 0.000000 8 N 4.822427 6.672091 0.000000 9 N 9.773425 11.989333 7.608860 0.000000 10 C 1.318526 1.356297 6.124558 10.821545 0.000000 11 C 2.202711 1.316014 5.755367 11.718525 2.080451 12 C 2.434902 3.585358 3.287482 9.919642 3.462243 13 C 3.212625 4.412424 2.960522 9.977627 4.228649 14 C 4.648255 5.820816 2.465670 10.013751 5.718325 15 C 5.700042 6.886225 3.136590 10.290181 6.731168 16 C 4.954244 6.458872 1.300605 8.866873 6.173873 17 C 6.426314 8.089205 2.300859 7.743876 7.684713 18 C 5.701518 7.599845 1.376120 6.844969 7.008461 19 C 8.845077 11.070741 6.467126 1.158867 9.948487 20 C 6.175046 8.263955 2.455389 5.378910 7.470346 21 C 7.143038 9.194665 3.725376 4.819617 8.395193 22 C 7.890841 10.021625 4.864661 3.500806 9.095950 23 C 7.788679 10.009673 5.071724 2.586678 8.964434 24 C 6.908413 9.160208 4.231004 3.503762 8.101081 25 C 6.047978 8.253981 2.852556 4.823023 7.313291 26 C 3.666685 4.168508 4.417997 11.335190 4.292093 27 C 4.046947 4.522002 5.181525 11.559979 4.496367 28 C 5.021862 4.951594 6.523582 12.887437 5.169333 29 C 5.617353 5.085146 7.186253 13.940736 5.637030 30 C 5.345945 4.762602 6.661579 13.763203 5.468619 31 C 4.422217 4.293341 5.338260 12.521781 4.818338 32 H 2.093362 2.143891 6.849365 10.830984 1.077111 33 H 3.225294 2.145101 6.092644 12.481346 3.138543 34 H 3.441188 5.353403 2.001064 8.161757 4.678471 35 H 5.075270 5.883974 3.315425 10.918080 6.020530 36 H 7.312417 8.950433 3.339673 7.700187 8.550480 37 H 7.507279 9.423782 4.067256 5.621164 8.739518 38 H 8.739323 10.821779 5.822280 3.478930 9.910379 39 H 7.118827 9.376384 4.866752 3.484937 8.245063 40 H 5.548988 7.730831 2.497088 5.636261 6.806299 41 H 3.979531 4.870714 4.937486 10.789145 4.540050 42 H 6.530789 5.772596 8.255029 14.950429 6.406836 43 H 6.101660 5.247172 7.413233 14.648393 6.134195 44 H 3.278208 3.907051 3.767493 10.646651 4.105195 45 H 2.596550 4.192450 2.685322 8.939492 3.798378 46 H 5.619708 7.053536 2.930190 9.537888 6.699499 47 H 6.658084 7.845084 3.443716 10.479564 7.723107 48 H 5.901775 6.797166 4.136753 11.234232 6.777466 11 12 13 14 15 11 C 0.000000 12 C 2.507492 0.000000 13 C 3.426940 1.547503 0.000000 14 C 4.698550 2.530397 1.561129 0.000000 15 C 5.861105 3.896547 2.548969 1.529006 0.000000 16 C 5.369033 2.891653 2.505608 1.499202 2.477743 17 C 7.061175 4.642929 4.775895 3.903956 4.685752 18 C 6.700543 4.260868 4.244026 3.657666 4.329552 19 C 10.726447 8.843502 8.896629 8.886680 9.195245 20 C 7.537189 5.240656 5.257458 4.914580 5.441768 21 C 8.495605 6.283384 6.501563 6.128396 6.734158 22 C 9.452811 7.360910 7.564885 7.319992 7.836865 23 C 9.557519 7.552626 7.597668 7.512105 7.872106 24 C 8.716498 6.711577 6.566863 6.564450 6.804934 25 C 7.673552 5.513271 5.313584 5.206451 5.503879 26 C 3.272108 2.526763 1.516911 2.515673 3.005901 27 C 3.979682 3.630198 2.524335 3.557450 3.574427 28 C 4.563798 4.767140 3.792832 4.698192 4.578842 29 C 4.595423 5.104092 4.332911 5.070867 5.084128 30 C 3.987305 4.385669 3.832032 4.403618 4.703268 31 C 3.276386 3.084967 2.547517 3.130451 3.707538 32 H 3.119893 4.447628 5.127865 6.640191 7.571823 33 H 1.077384 2.827669 3.677452 4.707319 5.882590 34 H 4.652851 2.617256 1.920181 2.505692 3.040649 35 H 4.650621 2.758515 2.158494 1.090113 2.155236 36 H 7.931848 5.585967 5.826697 4.937436 5.690535 37 H 8.646700 6.439014 6.792861 6.298265 7.021405 38 H 10.263878 8.222163 8.525282 8.251430 8.816786 39 H 9.039367 7.172838 6.907082 7.035375 7.137385 40 H 7.155899 5.029569 4.594396 4.575025 4.723027 41 H 4.471117 3.882941 2.718491 3.785194 3.665336 42 H 5.418766 6.151034 5.412202 6.114644 6.041178 43 H 4.457494 5.044655 4.676066 5.090824 5.453520 44 H 2.653066 1.086915 2.180419 2.667931 4.137287 45 H 3.279073 1.087603 2.157068 2.840150 4.205570 46 H 6.161892 4.167622 2.765957 2.155793 1.088097 47 H 6.755828 4.689156 3.499580 2.165697 1.088619 48 H 5.811348 4.236013 2.803072 2.164681 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.425409 0.000000 18 C 2.222774 1.367128 0.000000 19 C 7.717339 6.598691 5.686108 0.000000 20 C 3.586004 2.530526 1.466151 4.220047 0.000000 21 C 4.711679 3.019425 2.496237 3.709493 1.398137 22 C 5.962641 4.395018 3.763841 2.447144 2.416661 23 C 6.306148 5.195536 4.258303 1.427813 2.792236 24 C 5.521384 4.933843 3.752536 2.448201 2.416609 25 C 4.140994 3.756435 2.478202 3.711444 1.397559 26 C 3.835266 6.192552 5.728590 10.280595 6.745021 27 C 4.832324 7.195245 6.543432 10.566942 7.381754 28 C 6.074867 8.472252 7.887048 11.912207 8.757767 29 C 6.521071 8.908563 8.512574 12.927075 9.528911 30 C 5.824397 8.126204 7.909459 12.702178 9.051466 31 C 4.494980 6.773402 6.558165 11.442462 7.717278 32 H 7.039823 8.459047 7.685555 10.041064 7.979475 33 H 5.485203 7.208759 7.030508 11.452480 8.019824 34 H 2.503648 4.249300 3.238409 7.107532 3.831384 35 H 2.116673 4.255868 4.324773 9.777414 5.690272 36 H 3.480404 1.076056 2.205487 6.594697 2.930946 37 H 4.819553 2.726491 2.720137 4.572630 2.154179 38 H 6.849998 5.056392 4.635802 2.664717 3.396907 39 H 6.159561 5.870822 4.619178 2.667142 3.396641 40 H 3.755862 4.023294 2.673796 4.583906 2.142620 41 H 4.855595 7.116030 6.287209 9.838419 6.944580 42 H 7.578585 9.968316 9.584856 13.950863 10.597862 43 H 6.467108 8.670226 8.595816 13.570310 9.808509 44 H 3.050648 4.666844 4.602586 9.546736 5.747196 45 H 2.621848 3.920336 3.444845 7.860535 4.307030 46 H 2.745749 4.790411 4.148546 8.479551 5.022502 47 H 2.700176 4.528986 4.396958 9.376826 5.560219 48 H 3.427234 5.715116 5.378401 10.156580 6.479544 21 22 23 24 25 21 C 0.000000 22 C 1.381194 0.000000 23 C 2.404696 1.398172 0.000000 24 C 2.780673 2.419161 1.396987 0.000000 25 C 2.407824 2.781466 2.405197 1.382456 0.000000 26 C 8.010436 9.054308 9.017918 7.917490 6.705580 27 C 8.711332 9.629381 9.397468 8.181067 7.086256 28 C 10.088214 11.011385 10.762531 9.527846 8.452552 29 C 10.816225 11.836500 11.716788 10.542357 9.389636 30 C 10.267542 11.381435 11.422414 10.346403 9.112534 31 C 8.909740 10.042602 10.138068 9.111327 7.850440 32 H 8.859753 9.422978 9.178479 8.326512 7.691864 33 H 8.965819 10.018720 10.224585 9.407380 8.281639 34 H 5.161852 6.039017 5.864706 4.735538 3.559330 35 H 6.795792 8.059337 8.379486 7.516667 6.144860 36 H 2.916151 4.237659 5.263256 5.278199 4.283537 37 H 1.081002 2.127648 3.379902 3.861484 3.391662 38 H 2.141451 1.080256 2.149756 3.396617 3.861688 39 H 3.860971 3.396955 2.148863 1.080315 2.142152 40 H 3.384470 3.861224 3.385783 2.138434 1.079798 41 H 8.297451 9.103382 8.738240 7.465192 6.468031 42 H 11.891424 12.903190 12.758015 11.564118 10.430530 43 H 10.972628 12.136848 12.263518 11.238045 9.974275 44 H 6.687979 7.863540 8.214869 7.471963 6.225764 45 H 5.276125 6.330533 6.569931 5.821131 4.657011 46 H 6.378093 7.351716 7.219054 6.058807 4.838047 47 H 6.761591 7.902706 8.040233 7.066816 5.765408 48 H 7.788487 8.875646 8.857918 7.737289 6.466780 26 27 28 29 30 26 C 0.000000 27 C 1.390842 0.000000 28 C 2.398655 1.382612 0.000000 29 C 2.816027 2.424465 1.382412 0.000000 30 C 2.437074 2.783414 2.377692 1.387731 0.000000 31 C 1.389658 2.373258 2.711950 2.385199 1.380110 32 H 5.183489 5.182820 5.782349 6.348284 6.342693 33 H 3.340241 4.224863 4.646641 4.370503 3.508224 34 H 3.183017 3.590408 4.972397 5.854282 5.615973 35 H 2.705437 3.936473 4.874056 4.942963 4.030480 36 H 7.235958 8.264001 9.534043 9.935009 9.104284 37 H 8.304149 9.142865 10.501381 11.113232 10.441423 38 H 10.027460 10.649609 12.032210 12.824554 12.320930 39 H 8.147588 8.229611 9.529090 10.638426 10.582162 40 H 5.892504 6.152813 7.500164 8.492545 8.312008 41 H 2.140567 1.078112 2.142557 3.396468 3.861432 42 H 3.895370 3.394929 2.139103 1.079619 2.158967 43 H 3.399962 3.862728 3.372343 2.159775 1.079916 44 H 2.887012 4.182731 5.160535 5.220509 4.249730 45 H 3.444927 4.433606 5.670265 6.125475 5.452999 46 H 3.359195 3.616845 4.722810 5.487932 5.324367 47 H 3.998258 4.617606 5.529449 5.916085 5.449251 48 H 2.664537 3.043432 3.801000 4.218037 3.951756 31 32 33 34 35 31 C 0.000000 32 H 5.784920 0.000000 33 H 2.897889 4.150035 0.000000 34 H 4.418031 5.319485 5.200119 0.000000 35 H 2.795797 7.020206 4.412445 3.510863 0.000000 36 H 7.755261 9.303781 8.052667 5.284450 5.196721 37 H 9.066029 9.275556 9.017815 5.699263 6.814707 38 H 10.967945 10.217445 10.811805 7.063270 8.930245 39 H 9.418739 8.366758 9.793708 5.001714 8.048085 40 H 7.106891 7.203037 7.770238 2.753754 5.593367 41 H 3.357589 5.080153 4.917402 3.149792 4.415068 42 H 3.376613 7.039580 5.143388 6.903033 5.941012 43 H 2.128565 7.028471 3.755590 6.533559 4.520532 44 H 2.960269 5.149506 2.562769 3.526834 2.457739 45 H 4.132077 4.662043 3.720873 2.376762 3.251344 46 H 4.351171 7.430386 6.361104 2.581156 3.053565 47 H 4.501219 8.586115 6.690165 3.872755 2.513858 48 H 3.199968 7.619239 5.749627 3.675953 2.478453 36 37 38 39 40 36 H 0.000000 37 H 2.283557 0.000000 38 H 4.694997 2.453451 0.000000 39 H 6.291092 4.941749 4.287088 0.000000 40 H 4.752803 4.282704 4.941461 2.469768 0.000000 41 H 8.189366 8.841138 10.147737 7.409399 5.483272 42 H 10.990028 12.191735 13.895887 11.621838 9.514021 43 H 9.595147 11.060882 13.042046 11.528056 9.220036 44 H 5.530402 6.675689 8.659991 8.024441 5.823809 45 H 4.820563 5.442121 7.169042 6.361075 4.323317 46 H 5.807051 6.822095 8.376484 6.278608 3.953125 47 H 5.430831 6.960025 8.834575 7.472835 5.096742 48 H 6.718932 8.081148 9.867299 7.989597 5.618348 41 42 43 44 45 41 H 0.000000 42 H 4.275929 0.000000 43 H 4.940800 2.519933 0.000000 44 H 4.640670 6.229936 4.702391 0.000000 45 H 4.474392 7.182396 6.118840 1.768791 0.000000 46 H 3.382039 6.440510 6.187224 4.648652 4.319711 47 H 4.731611 6.820514 6.074857 4.775409 4.899777 48 H 3.324444 5.108108 4.707146 4.427838 4.770881 46 47 48 46 H 0.000000 47 H 1.770494 0.000000 48 H 1.767592 1.767883 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393427 0.0703517 0.0656439 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.7057268901 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.6659043362 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65150.chk" B after Tr= 0.000000 0.000002 -0.000002 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 2.85D-15 for 1305 831. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 3172 2640. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54787844 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 -0.000000280 0.000000512 -0.000000586 2 9 0.000000977 0.000001059 0.000000252 3 9 0.000001005 0.000000763 0.000000457 4 8 0.000000098 0.000000032 0.000000068 5 7 0.000000734 -0.000000123 0.000000718 6 7 0.000000624 -0.000000455 0.000000883 7 7 0.000001288 -0.000000165 0.000001279 8 7 -0.000000435 -0.000000019 -0.000000436 9 7 -0.000002103 -0.000002287 -0.000000524 10 6 0.000000977 -0.000000543 0.000001210 11 6 0.000001207 0.000000118 0.000000996 12 6 0.000000461 0.000000121 0.000000371 13 6 0.000000348 0.000000329 0.000000095 14 6 0.000000099 0.000000634 -0.000000272 15 6 -0.000000057 0.000000833 -0.000000574 16 6 -0.000000216 0.000000356 -0.000000418 17 6 -0.000000722 0.000000028 -0.000000625 18 6 -0.000000739 -0.000000212 -0.000000521 19 6 -0.000001998 -0.000001839 -0.000000643 20 6 -0.000001013 -0.000000674 -0.000000527 21 6 -0.000001233 -0.000000948 -0.000000503 22 6 -0.000001434 -0.000001387 -0.000000609 23 6 -0.000001544 -0.000001534 -0.000000497 24 6 -0.000001353 -0.000001272 -0.000000333 25 6 -0.000001030 -0.000000858 -0.000000461 26 6 0.000000671 0.000000640 0.000000239 27 6 0.000000687 0.000000567 0.000000279 28 6 0.000001010 0.000000828 0.000000404 29 6 0.000001296 0.000001184 0.000000467 30 6 0.000001297 0.000001256 0.000000402 31 6 0.000000991 0.000000982 0.000000304 32 1 0.000000978 -0.000000820 0.000001396 33 1 0.000001280 0.000000409 0.000000916 34 1 -0.000000135 -0.000000150 -0.000000030 35 1 0.000000311 0.000000905 -0.000000269 36 1 -0.000000860 -0.000000027 -0.000000762 37 1 -0.000001208 -0.000000794 -0.000000614 38 1 -0.000001709 -0.000001519 -0.000000653 39 1 -0.000001424 -0.000001373 -0.000000431 40 1 -0.000000904 -0.000000644 -0.000000440 41 1 0.000000465 0.000000293 0.000000238 42 1 0.000001539 0.000001385 0.000000560 43 1 0.000001523 0.000001518 0.000000459 44 1 0.000000610 0.000000374 0.000000333 45 1 0.000000228 -0.000000143 0.000000291 46 1 -0.000000248 0.000000574 -0.000000572 47 1 -0.000000223 0.000001026 -0.000000831 48 1 0.000000165 0.000001060 -0.000000485 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002287 RMS 0.000000859 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 0.000000029 Search for a local minimum. Step number 118 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 118 Trust test= 0.00D+00 RLast= 1.30D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 ITU= -1 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00173 0.00196 0.00310 0.00371 0.00691 Eigenvalues --- 0.00860 0.01142 0.01376 0.01700 0.01776 Eigenvalues --- 0.01839 0.01878 0.01945 0.02113 0.02127 Eigenvalues --- 0.02183 0.02194 0.02222 0.02231 0.02237 Eigenvalues --- 0.02247 0.02257 0.02267 0.02281 0.02296 Eigenvalues --- 0.02310 0.02319 0.02320 0.02335 0.02404 Eigenvalues --- 0.02503 0.02589 0.02658 0.03770 0.04565 Eigenvalues --- 0.04861 0.05001 0.05392 0.05463 0.05590 Eigenvalues --- 0.05706 0.06019 0.06601 0.06758 0.07133 Eigenvalues --- 0.07617 0.08081 0.08322 0.09526 0.12798 Eigenvalues --- 0.15292 0.15551 0.15887 0.15922 0.15996 Eigenvalues --- 0.16001 0.16001 0.16003 0.16006 0.16021 Eigenvalues --- 0.16031 0.16130 0.16233 0.16700 0.17182 Eigenvalues --- 0.19021 0.19625 0.20968 0.22059 0.22245 Eigenvalues --- 0.22712 0.23006 0.23139 0.23777 0.24111 Eigenvalues --- 0.24488 0.24647 0.24897 0.25001 0.25008 Eigenvalues --- 0.25607 0.25786 0.26023 0.26425 0.27438 Eigenvalues --- 0.29720 0.29863 0.30634 0.30965 0.32535 Eigenvalues --- 0.33769 0.34294 0.34803 0.34988 0.35047 Eigenvalues --- 0.35136 0.35329 0.35526 0.35894 0.35955 Eigenvalues --- 0.35992 0.36022 0.36034 0.36084 0.36179 Eigenvalues --- 0.36504 0.36575 0.36637 0.37341 0.38356 Eigenvalues --- 0.39233 0.41306 0.41933 0.42929 0.43212 Eigenvalues --- 0.43499 0.44250 0.46140 0.46472 0.47200 Eigenvalues --- 0.47266 0.47540 0.48007 0.48353 0.48635 Eigenvalues --- 0.48856 0.50051 0.51082 0.52332 0.52822 Eigenvalues --- 0.53079 0.53695 0.54955 0.56202 0.60955 Eigenvalues --- 0.64658 0.68365 1.29424 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 118 117 116 115 114 113 112 111 110 109 RFO step: Lambda=-1.91987937D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72891032D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004154 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27545 -0.00000 0.00000 -0.00000 -0.00000 3.27545 R2 3.23734 -0.00000 0.00000 -0.00000 -0.00000 3.23734 R3 2.56532 0.00000 0.00000 0.00000 0.00000 2.56532 R4 2.53478 -0.00000 0.00000 -0.00000 -0.00000 2.53478 R5 2.65006 -0.00000 0.00000 -0.00000 -0.00000 2.65006 R6 1.83392 0.00000 0.00000 0.00000 0.00000 1.83392 R7 2.54775 -0.00000 0.00000 -0.00000 -0.00000 2.54774 R8 2.54093 0.00000 0.00000 0.00000 0.00000 2.54093 R9 2.72097 0.00000 0.00000 -0.00000 -0.00000 2.72097 R10 2.49165 -0.00000 0.00000 0.00000 0.00000 2.49165 R11 2.56303 -0.00000 0.00000 0.00000 0.00000 2.56303 R12 2.48691 -0.00000 0.00000 -0.00000 -0.00000 2.48691 R13 2.45779 -0.00000 0.00000 -0.00000 -0.00000 2.45779 R14 2.60049 0.00000 0.00000 0.00000 0.00000 2.60049 R15 2.18994 0.00000 0.00000 0.00000 0.00000 2.18994 R16 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R17 2.03596 0.00000 0.00000 -0.00000 -0.00000 2.03596 R18 2.92436 -0.00000 0.00000 0.00000 0.00000 2.92436 R19 2.05397 0.00000 0.00000 -0.00000 -0.00000 2.05397 R20 2.05527 0.00000 0.00000 -0.00000 -0.00000 2.05527 R21 2.95011 0.00000 0.00000 -0.00000 -0.00000 2.95011 R22 2.86655 -0.00000 0.00000 0.00000 0.00000 2.86655 R23 2.88940 -0.00000 0.00000 0.00000 0.00000 2.88940 R24 2.83308 -0.00000 0.00000 0.00000 0.00000 2.83308 R25 2.06002 0.00000 0.00000 0.00000 0.00000 2.06002 R26 2.05621 -0.00000 0.00000 0.00000 0.00000 2.05621 R27 2.05719 0.00000 0.00000 0.00000 0.00000 2.05719 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58350 0.00000 0.00000 0.00000 0.00000 2.58350 R30 2.03345 -0.00000 0.00000 -0.00000 -0.00000 2.03345 R31 2.77062 0.00000 0.00000 0.00000 0.00000 2.77062 R32 2.69818 -0.00000 0.00000 -0.00000 -0.00000 2.69818 R33 2.64210 0.00000 0.00000 0.00000 0.00000 2.64210 R34 2.64100 0.00000 0.00000 0.00000 0.00000 2.64100 R35 2.61008 -0.00000 0.00000 -0.00000 -0.00000 2.61008 R36 2.04280 0.00000 0.00000 -0.00000 -0.00000 2.04280 R37 2.64216 -0.00000 0.00000 -0.00000 -0.00000 2.64216 R38 2.04139 -0.00000 0.00000 -0.00000 -0.00000 2.04139 R39 2.63992 -0.00000 0.00000 -0.00000 -0.00000 2.63992 R40 2.61246 -0.00000 0.00000 0.00000 0.00000 2.61246 R41 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R42 2.04052 0.00000 0.00000 -0.00000 -0.00000 2.04052 R43 2.62831 0.00000 0.00000 0.00000 0.00000 2.62831 R44 2.62607 -0.00000 0.00000 -0.00000 -0.00000 2.62607 R45 2.61276 -0.00000 0.00000 -0.00000 -0.00000 2.61276 R46 2.03734 0.00000 0.00000 0.00000 0.00000 2.03734 R47 2.61238 0.00000 0.00000 0.00000 0.00000 2.61238 R48 2.62243 -0.00000 0.00000 -0.00000 -0.00000 2.62243 R49 2.04018 -0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60803 0.00000 0.00000 0.00000 0.00000 2.60803 R51 2.04075 -0.00000 0.00000 -0.00000 -0.00000 2.04074 A1 1.56128 0.00000 0.00000 -0.00000 -0.00000 1.56128 A2 1.86094 0.00000 0.00000 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0.00000 2.09695 A59 2.09223 0.00000 0.00000 -0.00000 -0.00000 2.09222 A60 2.09169 0.00000 0.00000 0.00000 0.00000 2.09169 A61 2.09049 0.00000 0.00000 0.00000 0.00000 2.09049 A62 2.10100 -0.00000 0.00000 -0.00000 -0.00000 2.10100 A63 2.10747 -0.00000 0.00000 0.00000 0.00000 2.10747 A64 2.08015 -0.00000 0.00000 0.00000 0.00000 2.08015 A65 2.09555 0.00000 0.00000 -0.00000 -0.00000 2.09555 A66 2.10181 -0.00000 0.00000 -0.00000 -0.00000 2.10180 A67 2.13590 0.00000 0.00000 0.00000 0.00000 2.13590 A68 2.04547 0.00000 0.00000 -0.00000 -0.00000 2.04547 A69 2.08975 0.00000 0.00000 0.00000 0.00000 2.08975 A70 2.08893 0.00000 0.00000 0.00000 0.00000 2.08893 A71 2.10449 -0.00000 0.00000 -0.00000 -0.00000 2.10449 A72 2.07042 0.00000 0.00000 0.00000 0.00000 2.07042 A73 2.07429 0.00000 0.00000 0.00000 0.00000 2.07429 A74 2.13847 -0.00000 0.00000 -0.00000 -0.00000 2.13847 A75 2.06400 0.00000 0.00000 0.00000 0.00000 2.06400 A76 2.09697 0.00000 0.00000 0.00000 0.00000 2.09697 A77 2.12219 -0.00000 0.00000 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-0.00000 -0.00000 -0.01415 D103 -0.00351 -0.00000 0.00000 0.00000 0.00000 -0.00351 D104 3.13152 0.00000 0.00000 0.00000 0.00000 3.13152 D105 0.03077 0.00000 0.00000 0.00000 0.00000 0.03077 D106 -3.13430 0.00000 0.00000 0.00000 0.00000 -3.13430 D107 -3.11498 -0.00000 0.00000 -0.00000 -0.00000 -3.11499 D108 0.00313 0.00000 0.00000 -0.00000 -0.00000 0.00313 D109 -3.14026 0.00000 0.00000 0.00000 0.00000 -3.14026 D110 -0.00066 0.00000 0.00000 -0.00000 -0.00000 -0.00066 D111 0.00795 -0.00000 0.00000 -0.00000 -0.00000 0.00795 D112 -3.13564 -0.00000 0.00000 -0.00000 -0.00000 -3.13564 D113 -3.13826 -0.00000 0.00000 -0.00000 -0.00000 -3.13826 D114 -0.00363 -0.00000 0.00000 -0.00000 -0.00000 -0.00363 D115 0.00534 -0.00000 0.00000 0.00000 0.00000 0.00534 D116 3.13996 0.00000 0.00000 0.00000 0.00000 3.13996 D117 -0.00564 -0.00000 0.00000 -0.00000 -0.00000 -0.00564 D118 3.13151 -0.00000 0.00000 0.00000 0.00000 3.13151 D119 -3.14016 -0.00000 0.00000 -0.00000 -0.00000 -3.14016 D120 -0.00302 -0.00000 0.00000 0.00000 0.00000 -0.00302 D121 3.11986 0.00000 0.00000 0.00000 0.00000 3.11986 D122 0.00151 0.00000 0.00000 0.00000 0.00000 0.00151 D123 -0.01739 0.00000 0.00000 0.00000 0.00000 -0.01739 D124 -3.13574 0.00000 0.00000 -0.00000 -0.00000 -3.13574 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 0.000042 0.000004 NO Predicted change in Energy=-1.494957D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901154 8.086277 6.690732 2 9 0 -1.728365 11.014387 3.034131 3 9 0 2.309227 9.219936 -0.088459 4 8 0 1.183022 8.321556 4.465789 5 7 0 1.082110 11.276530 4.991511 6 7 0 2.353307 11.065660 5.388067 7 7 0 2.189121 12.999833 4.228908 8 7 0 -0.473192 7.322541 6.508631 9 7 0 3.562763 4.013007 12.045128 10 6 0 2.973055 12.125781 4.907894 11 6 0 1.006474 12.426894 4.299481 12 6 0 0.044191 10.308587 5.234527 13 6 0 0.064049 9.132850 4.228538 14 6 0 -1.251570 8.307421 4.386445 15 6 0 -1.243544 7.077584 3.477986 16 6 0 -1.419510 7.883123 5.814511 17 6 0 -2.169793 7.365891 8.062211 18 6 0 -0.873571 7.026029 7.791395 19 6 0 2.812866 4.525984 11.325768 20 6 0 0.072004 6.389152 8.713281 21 6 0 -0.186742 6.321732 10.085612 22 6 0 0.705713 5.710470 10.944436 23 6 0 1.886742 5.156831 10.440908 24 6 0 2.159072 5.225035 9.072421 25 6 0 1.257291 5.835958 8.221099 26 6 0 0.181199 9.636754 2.802573 27 6 0 1.215626 9.197568 1.983109 28 6 0 1.303579 9.659254 0.682830 29 6 0 0.394439 10.553035 0.148337 30 6 0 -0.638783 11.002666 0.958326 31 6 0 -0.723225 10.538858 2.255421 32 1 0 4.028630 12.277106 5.059655 33 1 0 0.081389 12.794391 3.887268 34 1 0 1.035047 7.887697 5.321171 35 1 0 -2.084296 8.956779 4.115798 36 1 0 -2.728252 7.215766 8.969671 37 1 0 -1.085744 6.764807 10.490636 38 1 0 0.501031 5.664390 12.004123 39 1 0 3.072624 4.797718 8.685250 40 1 0 1.460744 5.884231 7.161741 41 1 0 1.945483 8.504560 2.369599 42 1 0 0.500679 10.889585 -0.871969 43 1 0 -1.373825 11.707994 0.599936 44 1 0 -0.910514 10.826675 5.195705 45 1 0 0.187961 9.910932 6.236566 46 1 0 -0.383989 6.452764 3.711911 47 1 0 -2.151523 6.493600 3.618080 48 1 0 -1.181201 7.376835 2.433267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829078 0.000000 3 F 8.625004 5.410432 0.000000 4 O 4.656847 4.216297 4.776672 0.000000 5 N 5.378797 3.434941 5.616181 3.003072 0.000000 6 N 6.179241 4.712079 5.779358 3.122542 1.348209 7 N 7.490962 4.551504 5.739487 4.791099 2.185591 8 N 2.551755 5.222770 7.406994 2.813233 4.511612 9 N 9.329701 12.578292 13.263009 9.037320 10.424296 10 C 7.348635 5.181654 5.817916 4.227506 2.074583 11 C 6.310990 3.328007 5.588897 4.112497 1.344604 12 C 3.966643 2.912362 5.886402 2.415821 1.439876 13 C 3.993764 2.859989 4.866710 1.402351 2.492778 14 C 2.842494 3.063291 5.791090 2.435926 3.824628 15 C 3.753249 3.991299 5.470957 2.900248 5.032948 16 C 1.733293 4.198895 7.108840 2.963857 4.295422 17 C 1.713126 6.227999 9.483277 5.008884 5.941143 18 C 2.539031 6.266516 8.776989 4.119177 5.452596 19 C 8.173693 11.466184 12.351980 8.007626 9.417442 20 C 3.976255 7.542338 9.512577 4.796846 6.225620 21 C 4.691147 8.609355 10.869276 6.120291 7.218718 22 C 6.062009 9.830015 11.688130 7.001319 8.158433 23 C 6.750513 10.111395 11.294020 6.797997 8.233717 24 C 6.282120 9.224408 9.995174 5.635794 7.377959 25 C 4.969771 7.914222 9.033639 4.504006 6.329357 26 C 5.198333 2.365994 3.613904 2.345140 2.879575 27 C 6.351737 3.615600 2.342618 2.632899 3.659288 28 C 7.499928 4.069114 1.341349 4.014318 4.607533 29 C 7.729733 3.612056 2.345132 4.923592 4.944964 30 C 6.817927 2.344418 3.600646 4.775942 4.393524 31 C 5.516386 1.357507 4.053282 3.665505 3.359997 32 H 8.261076 6.232191 6.229423 4.908823 3.112520 33 H 6.238695 2.677960 5.791925 4.642687 2.127133 34 H 4.172387 4.758486 5.715111 0.970468 3.405156 35 H 2.838189 2.351688 6.086713 3.346844 4.021721 36 H 2.445659 7.117579 10.556638 6.066778 6.843568 37 H 4.413759 8.606472 11.378521 6.623410 7.436103 38 H 6.758144 10.679579 12.733499 8.021977 9.000583 39 H 7.104840 9.676343 9.854784 5.813079 7.718865 40 H 4.908871 7.316152 8.025725 3.644975 5.824960 41 H 6.506692 4.498666 2.585754 2.238046 3.911989 42 H 8.753597 4.499093 2.583111 5.962552 5.904929 43 H 7.248956 2.555797 4.497688 5.740231 5.050119 44 H 3.702369 2.318732 6.393022 3.345339 2.052953 45 H 3.616388 3.891722 6.706950 2.579131 2.052930 46 H 4.228222 4.803658 5.417884 2.552692 5.201494 47 H 3.541152 4.577944 6.408559 3.896052 5.934569 48 H 4.646241 3.727226 4.683931 3.257789 5.184092 6 7 8 9 10 6 N 0.000000 7 N 2.260892 0.000000 8 N 4.822416 6.672082 0.000000 9 N 9.773391 11.989297 7.608861 0.000000 10 C 1.318526 1.356297 6.124548 10.821505 0.000000 11 C 2.202711 1.316014 5.755360 11.718497 2.080451 12 C 2.434902 3.585358 3.287476 9.919626 3.462243 13 C 3.212625 4.412424 2.960519 9.977620 4.228650 14 C 4.648254 5.820817 2.465671 10.013752 5.718326 15 C 5.700043 6.886225 3.136600 10.290197 6.731169 16 C 4.954245 6.458876 1.300605 8.866873 6.173875 17 C 6.426335 8.089231 2.300858 7.743879 7.684736 18 C 5.701521 7.599851 1.376120 6.844970 7.008465 19 C 8.845046 11.070709 6.467126 1.158867 9.948451 20 C 6.175039 8.263951 2.455389 5.378910 7.470340 21 C 7.143083 9.194713 3.725382 4.819616 8.395241 22 C 7.890872 10.021658 4.864665 3.500805 9.095983 23 C 7.788655 10.009648 5.071725 2.586678 8.964406 24 C 6.908335 9.160131 4.231001 3.503762 8.100997 25 C 6.047901 8.253908 2.852551 4.823023 7.313210 26 C 3.666688 4.168511 4.417995 11.335182 4.292096 27 C 4.046952 4.522004 5.181523 11.559972 4.496371 28 C 5.021868 4.951598 6.523580 12.887430 5.169340 29 C 5.617359 5.085151 7.186252 13.940728 5.637036 30 C 5.345950 4.762607 6.661578 13.763194 5.468625 31 C 4.422221 4.293344 5.338258 12.521773 4.818342 32 H 2.093362 2.143891 6.849353 10.830938 1.077111 33 H 3.225294 2.145101 6.092639 12.481321 3.138543 34 H 3.441182 5.353397 2.001061 8.161751 4.678465 35 H 5.075270 5.883975 3.315424 10.918079 6.020530 36 H 7.312442 8.950465 3.339673 7.700194 8.550508 37 H 7.507371 9.423881 4.067266 5.621163 8.739617 38 H 8.739384 10.821845 5.822285 3.478930 9.910445 39 H 7.118703 9.376260 4.866746 3.484937 8.244928 40 H 5.548855 7.730708 2.497078 5.636261 6.806164 41 H 3.979535 4.870716 4.937483 10.789139 4.540054 42 H 6.530795 5.772602 8.255027 14.950421 6.406844 43 H 6.101664 5.247178 7.413232 14.648384 6.134201 44 H 3.278208 3.907051 3.767490 10.646638 4.105195 45 H 2.596550 4.192450 2.685314 8.939476 3.798378 46 H 5.619705 7.053530 2.930206 9.537912 6.699495 47 H 6.658083 7.845086 3.443722 10.479578 7.723107 48 H 5.901781 6.797169 4.136763 11.234252 6.777471 11 12 13 14 15 11 C 0.000000 12 C 2.507493 0.000000 13 C 3.426940 1.547503 0.000000 14 C 4.698551 2.530397 1.561129 0.000000 15 C 5.861104 3.896547 2.548969 1.529006 0.000000 16 C 5.369038 2.891658 2.505609 1.499202 2.477743 17 C 7.061201 4.642951 4.775903 3.903956 4.685743 18 C 6.700550 4.260875 4.244029 3.657668 4.329554 19 C 10.726422 8.843488 8.896622 8.886682 9.195260 20 C 7.537187 5.240656 5.257458 4.914582 5.441776 21 C 8.495650 6.283421 6.501585 6.128403 6.734157 22 C 9.452843 7.360935 7.564900 7.319998 7.836867 23 C 9.557500 7.552615 7.597663 7.512107 7.872120 24 C 8.716433 6.711532 6.566837 6.564446 6.804957 25 C 7.673489 5.513224 5.313556 5.206447 5.503902 26 C 3.272108 2.526763 1.516911 2.515673 3.005899 27 C 3.979682 3.630198 2.524335 3.557449 3.574423 28 C 4.563799 4.767141 3.792832 4.698191 4.578837 29 C 4.595425 5.104092 4.332911 5.070867 5.084123 30 C 3.987307 4.385669 3.832032 4.403618 4.703263 31 C 3.276388 3.084967 2.547518 3.130451 3.707534 32 H 3.119893 4.447628 5.127866 6.640191 7.571824 33 H 1.077384 2.827669 3.677451 4.707320 5.882588 34 H 4.652846 2.617253 1.920180 2.505693 3.040656 35 H 4.650622 2.758513 2.158494 1.090114 2.155236 36 H 7.931879 5.585991 5.826706 4.937435 5.690524 37 H 8.646792 6.439086 6.792903 6.298278 7.021396 38 H 10.263938 8.222207 8.525309 8.251438 8.816783 39 H 9.039263 7.172767 6.907039 7.035368 7.137416 40 H 7.155790 5.029484 4.594341 4.575016 4.723063 41 H 4.471117 3.882942 2.718491 3.785192 3.665333 42 H 5.418768 6.151035 5.412202 6.114643 6.041172 43 H 4.457497 5.044655 4.676066 5.090824 5.453516 44 H 2.653066 1.086915 2.180420 2.667933 4.137288 45 H 3.279073 1.087603 2.157068 2.840149 4.205571 46 H 6.161887 4.167621 2.765954 2.155793 1.088097 47 H 6.755829 4.689157 3.499580 2.165697 1.088619 48 H 5.811349 4.236014 2.803076 2.164681 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.425409 0.000000 18 C 2.222775 1.367128 0.000000 19 C 7.717340 6.598694 5.686109 0.000000 20 C 3.586005 2.530527 1.466151 4.220048 0.000000 21 C 4.711684 3.019423 2.496238 3.709493 1.398137 22 C 5.962644 4.395017 3.763842 2.447143 2.416661 23 C 6.306149 5.195539 4.258304 1.427813 2.792237 24 C 5.521382 4.933848 3.752536 2.448201 2.416610 25 C 4.140992 3.756440 2.478202 3.711443 1.397559 26 C 3.835267 6.192559 5.728593 10.280588 6.745022 27 C 4.832323 7.195248 6.543433 10.566936 7.381753 28 C 6.074867 8.472254 7.887049 11.912201 8.757767 29 C 6.521071 8.908568 8.512576 12.927068 9.528911 30 C 5.824399 8.126212 7.909463 12.702171 9.051467 31 C 4.494982 6.773411 6.558169 11.442455 7.717279 32 H 7.039825 8.459068 7.685558 10.041023 7.979466 33 H 5.485209 7.208786 7.030517 11.452458 8.019824 34 H 2.503649 4.249304 3.238410 7.107527 3.831383 35 H 2.116673 4.255868 4.324773 9.777413 5.690271 36 H 3.480403 1.076056 2.205488 6.594703 2.930949 37 H 4.819562 2.726484 2.720140 4.572628 2.154179 38 H 6.850003 5.056389 4.635802 2.664716 3.396908 39 H 6.159557 5.870829 4.619178 2.667142 3.396641 40 H 3.755857 4.023303 2.673798 4.583905 2.142620 41 H 4.855593 7.116031 6.287208 9.838413 6.944578 42 H 7.578585 9.968321 9.584858 13.950857 10.597862 43 H 6.467111 8.670235 8.595821 13.570303 9.808510 44 H 3.050656 4.666870 4.602596 9.546724 5.747199 45 H 2.621851 3.920360 3.444853 7.860520 4.307029 46 H 2.745752 4.790408 4.148555 8.479574 5.022517 47 H 2.700172 4.528965 4.396953 9.376840 5.560221 48 H 3.427233 5.715107 5.378404 10.156598 6.479553 21 22 23 24 25 21 C 0.000000 22 C 1.381194 0.000000 23 C 2.404696 1.398172 0.000000 24 C 2.780672 2.419160 1.396986 0.000000 25 C 2.407823 2.781465 2.405197 1.382456 0.000000 26 C 8.010457 9.054323 9.017913 7.917465 6.705554 27 C 8.711350 9.629395 9.397463 8.181042 7.086232 28 C 10.088232 11.011399 10.762527 9.527823 8.452528 29 C 10.816244 11.836515 11.716783 10.542334 9.389613 30 C 10.267563 11.381450 11.422409 10.346379 9.112510 31 C 8.909762 10.042618 10.138064 9.111303 7.850416 32 H 8.859802 9.423011 9.178447 8.326418 7.691777 33 H 8.965862 10.018750 10.224570 9.407323 8.281584 34 H 5.161871 6.039031 5.864702 4.735513 3.559299 35 H 6.795798 8.059341 8.379485 7.516661 6.144853 36 H 2.916144 4.237657 5.263262 5.278210 4.283548 37 H 1.081002 2.127647 3.379901 3.861484 3.391662 38 H 2.141451 1.080256 2.149756 3.396617 3.861687 39 H 3.860971 3.396955 2.148863 1.080315 2.142152 40 H 3.384470 3.861223 3.385782 2.138434 1.079798 41 H 8.297468 9.103395 8.738236 7.465168 6.468006 42 H 11.891443 12.903205 12.758010 11.564095 10.430508 43 H 10.972650 12.136864 12.263514 11.238021 9.974252 44 H 6.688016 7.863566 8.214861 7.471925 6.225725 45 H 5.276166 6.330561 6.569919 5.821081 4.656958 46 H 6.378098 7.351725 7.219076 6.058840 4.838081 47 H 6.761573 7.902695 8.040244 7.066847 5.765439 48 H 7.788490 8.875653 8.857934 7.737314 6.466803 26 27 28 29 30 26 C 0.000000 27 C 1.390842 0.000000 28 C 2.398656 1.382612 0.000000 29 C 2.816027 2.424465 1.382412 0.000000 30 C 2.437074 2.783414 2.377692 1.387731 0.000000 31 C 1.389658 2.373258 2.711950 2.385199 1.380110 32 H 5.183493 5.182825 5.782357 6.348292 6.342700 33 H 3.340239 4.224861 4.646639 4.370501 3.508223 34 H 3.183017 3.590407 4.972397 5.854282 5.615973 35 H 2.705438 3.936474 4.874057 4.942965 4.030482 36 H 7.235966 8.264004 9.534046 9.935014 9.104293 37 H 8.304189 9.142902 10.501417 11.113270 10.441464 38 H 10.027487 10.649634 12.032235 12.824580 12.320957 39 H 8.147546 8.229570 9.529050 10.638385 10.582121 40 H 5.892455 6.152765 7.500120 8.492502 8.311965 41 H 2.140567 1.078112 2.142557 3.396468 3.861432 42 H 3.895370 3.394929 2.139103 1.079619 2.158967 43 H 3.399962 3.862727 3.372343 2.159775 1.079916 44 H 2.887011 4.182730 5.160534 5.220508 4.249729 45 H 3.444928 4.433607 5.670266 6.125476 5.452999 46 H 3.359186 3.616832 4.722795 5.487917 5.324355 47 H 3.998258 4.617604 5.529447 5.916084 5.449252 48 H 2.664537 3.043434 3.801000 4.218032 3.951749 31 32 33 34 35 31 C 0.000000 32 H 5.784925 0.000000 33 H 2.897888 4.150035 0.000000 34 H 4.418031 5.319478 5.200115 0.000000 35 H 2.795799 7.020206 4.412446 3.510863 0.000000 36 H 7.755271 9.303808 8.052699 5.284455 5.196719 37 H 9.066072 9.275658 9.017902 5.699299 6.814720 38 H 10.967972 10.217514 10.811861 7.063293 8.930252 39 H 9.418697 8.366608 9.793616 5.001672 8.048075 40 H 7.106846 7.202893 7.770143 2.753688 5.593356 41 H 3.357589 5.080159 4.917399 3.149792 4.415068 42 H 3.376613 7.039589 5.143387 6.903033 5.941014 43 H 2.128566 7.028479 3.755590 6.533559 4.520535 44 H 2.960268 5.149505 2.562769 3.526832 2.457737 45 H 4.132077 4.662042 3.720873 2.376760 3.251340 46 H 4.351161 7.430382 6.361097 2.581164 3.053565 47 H 4.501221 8.586115 6.690167 3.872757 2.513861 48 H 3.199963 7.619246 5.749623 3.675965 2.478450 36 37 38 39 40 36 H 0.000000 37 H 2.283535 0.000000 38 H 4.694990 2.453449 0.000000 39 H 6.291106 4.941749 4.287088 0.000000 40 H 4.752819 4.282704 4.941461 2.469766 0.000000 41 H 8.189367 8.841172 10.147761 7.409357 5.483222 42 H 10.990033 12.191773 13.895913 11.621798 9.513979 43 H 9.595158 11.060924 13.042074 11.528015 9.219994 44 H 5.530430 6.675761 8.660034 8.024378 5.823738 45 H 4.820590 5.442201 7.169090 6.360999 4.323223 46 H 5.807046 6.822092 8.376488 6.278650 3.953175 47 H 5.430807 6.959991 8.834554 7.472881 5.096797 48 H 6.718920 8.081144 9.867301 7.989628 5.618381 41 42 43 44 45 41 H 0.000000 42 H 4.275929 0.000000 43 H 4.940800 2.519933 0.000000 44 H 4.640669 6.229935 4.702390 0.000000 45 H 4.474394 7.182396 6.118840 1.768791 0.000000 46 H 3.382027 6.440495 6.187213 4.648652 4.319714 47 H 4.731608 6.820513 6.074859 4.775410 4.899777 48 H 3.324450 5.108103 4.707138 4.427836 4.770884 46 47 48 46 H 0.000000 47 H 1.770494 0.000000 48 H 1.767593 1.767883 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393422 0.0703519 0.0656439 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.7055647484 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.6657422004 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65150.chk" B after Tr= -0.000023 -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= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2388 617. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2320 1265. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54787844 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 -0.000000268 0.000000502 -0.000000547 2 9 0.000000988 0.000001051 0.000000249 3 9 0.000001058 0.000000743 0.000000417 4 8 0.000000129 -0.000000031 0.000000110 5 7 0.000000636 0.000000024 0.000000771 6 7 0.000000754 -0.000000522 0.000000819 7 7 0.000001392 -0.000000241 0.000001270 8 7 -0.000000461 -0.000000021 -0.000000464 9 7 -0.000002125 -0.000002217 -0.000000547 10 6 0.000000950 -0.000000454 0.000001250 11 6 0.000001072 -0.000000009 0.000001019 12 6 0.000000494 0.000000012 0.000000319 13 6 0.000000296 0.000000536 0.000000098 14 6 0.000000150 0.000000596 -0.000000318 15 6 -0.000000043 0.000000876 -0.000000499 16 6 -0.000000206 0.000000325 -0.000000391 17 6 -0.000000735 0.000000078 -0.000000639 18 6 -0.000000772 -0.000000240 -0.000000518 19 6 -0.000001871 -0.000002049 -0.000000537 20 6 -0.000001015 -0.000000673 -0.000000458 21 6 -0.000001243 -0.000000898 -0.000000571 22 6 -0.000001457 -0.000001335 -0.000000615 23 6 -0.000001609 -0.000001449 -0.000000449 24 6 -0.000001390 -0.000001264 -0.000000463 25 6 -0.000001055 -0.000000896 -0.000000496 26 6 0.000000712 0.000000595 0.000000217 27 6 0.000000714 0.000000539 0.000000291 28 6 0.000000882 0.000000897 0.000000444 29 6 0.000001352 0.000001167 0.000000441 30 6 0.000001300 0.000001232 0.000000433 31 6 0.000000943 0.000001011 0.000000276 32 1 0.000000982 -0.000000824 0.000001411 33 1 0.000001278 0.000000463 0.000000902 34 1 -0.000000142 -0.000000129 -0.000000054 35 1 0.000000295 0.000000894 -0.000000267 36 1 -0.000000821 -0.000000057 -0.000000738 37 1 -0.000001196 -0.000000749 -0.000000627 38 1 -0.000001688 -0.000001508 -0.000000627 39 1 -0.000001406 -0.000001411 -0.000000424 40 1 -0.000000927 -0.000000657 -0.000000446 41 1 0.000000462 0.000000312 0.000000244 42 1 0.000001541 0.000001382 0.000000568 43 1 0.000001511 0.000001521 0.000000467 44 1 0.000000604 0.000000367 0.000000316 45 1 0.000000237 -0.000000128 0.000000287 46 1 -0.000000263 0.000000566 -0.000000588 47 1 -0.000000240 0.000001028 -0.000000837 48 1 0.000000201 0.000001045 -0.000000499 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002217 RMS 0.000000860 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 0.000000027 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= -4.73D-11 DEPred=-1.49D-11 R= 3.16D+00 Trust test= 3.16D+00 RLast= 1.19D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00173 0.00196 0.00310 0.00371 0.00691 Eigenvalues --- 0.00860 0.01142 0.01376 0.01700 0.01776 Eigenvalues --- 0.01839 0.01878 0.01945 0.02113 0.02127 Eigenvalues --- 0.02183 0.02194 0.02222 0.02231 0.02237 Eigenvalues --- 0.02247 0.02257 0.02267 0.02281 0.02296 Eigenvalues --- 0.02310 0.02319 0.02320 0.02335 0.02404 Eigenvalues --- 0.02503 0.02589 0.02658 0.03770 0.04565 Eigenvalues --- 0.04861 0.05001 0.05392 0.05463 0.05590 Eigenvalues --- 0.05706 0.06019 0.06601 0.06758 0.07133 Eigenvalues --- 0.07617 0.08081 0.08322 0.09526 0.12798 Eigenvalues --- 0.15292 0.15551 0.15887 0.15922 0.15996 Eigenvalues --- 0.16001 0.16001 0.16003 0.16006 0.16021 Eigenvalues --- 0.16031 0.16130 0.16233 0.16700 0.17182 Eigenvalues --- 0.19021 0.19625 0.20968 0.22059 0.22245 Eigenvalues --- 0.22712 0.23006 0.23139 0.23777 0.24111 Eigenvalues --- 0.24488 0.24647 0.24897 0.25001 0.25008 Eigenvalues --- 0.25607 0.25786 0.26023 0.26425 0.27438 Eigenvalues --- 0.29720 0.29863 0.30634 0.30965 0.32535 Eigenvalues --- 0.33769 0.34294 0.34803 0.34988 0.35047 Eigenvalues --- 0.35136 0.35329 0.35526 0.35894 0.35955 Eigenvalues --- 0.35992 0.36022 0.36034 0.36084 0.36179 Eigenvalues --- 0.36504 0.36575 0.36637 0.37341 0.38356 Eigenvalues --- 0.39233 0.41306 0.41933 0.42929 0.43212 Eigenvalues --- 0.43499 0.44250 0.46140 0.46472 0.47200 Eigenvalues --- 0.47266 0.47540 0.48007 0.48353 0.48635 Eigenvalues --- 0.48856 0.50051 0.51082 0.52332 0.52822 Eigenvalues --- 0.53079 0.53695 0.54955 0.56202 0.60955 Eigenvalues --- 0.64658 0.68365 1.29424 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 119 118 117 116 115 114 113 112 111 110 RFO step: Lambda=-1.69715437D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72891030D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003900 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27545 0.00000 0.00000 0.00000 0.00000 3.27545 R2 3.23734 -0.00000 0.00000 0.00000 0.00000 3.23734 R3 2.56532 -0.00000 0.00000 -0.00000 -0.00000 2.56532 R4 2.53478 0.00000 0.00000 0.00000 0.00000 2.53478 R5 2.65006 0.00000 0.00000 0.00000 0.00000 2.65006 R6 1.83392 -0.00000 0.00000 -0.00000 -0.00000 1.83392 R7 2.54774 0.00000 0.00000 0.00000 0.00000 2.54775 R8 2.54093 -0.00000 0.00000 -0.00000 -0.00000 2.54093 R9 2.72097 -0.00000 0.00000 0.00000 0.00000 2.72097 R10 2.49165 -0.00000 0.00000 -0.00000 -0.00000 2.49165 R11 2.56303 -0.00000 0.00000 -0.00000 -0.00000 2.56303 R12 2.48691 0.00000 0.00000 0.00000 0.00000 2.48691 R13 2.45779 -0.00000 0.00000 0.00000 0.00000 2.45779 R14 2.60049 0.00000 0.00000 -0.00000 -0.00000 2.60049 R15 2.18994 -0.00000 0.00000 -0.00000 -0.00000 2.18994 R16 2.03545 -0.00000 0.00000 0.00000 0.00000 2.03545 R17 2.03596 0.00000 0.00000 0.00000 0.00000 2.03596 R18 2.92436 -0.00000 0.00000 -0.00000 -0.00000 2.92436 R19 2.05397 0.00000 0.00000 0.00000 0.00000 2.05397 R20 2.05527 -0.00000 0.00000 0.00000 0.00000 2.05527 R21 2.95011 0.00000 0.00000 0.00000 0.00000 2.95011 R22 2.86655 -0.00000 0.00000 -0.00000 -0.00000 2.86655 R23 2.88940 -0.00000 0.00000 -0.00000 -0.00000 2.88940 R24 2.83308 0.00000 0.00000 -0.00000 -0.00000 2.83308 R25 2.06002 0.00000 0.00000 -0.00000 -0.00000 2.06002 R26 2.05621 -0.00000 0.00000 -0.00000 -0.00000 2.05621 R27 2.05719 0.00000 0.00000 0.00000 0.00000 2.05719 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58350 -0.00000 0.00000 -0.00000 -0.00000 2.58350 R30 2.03345 0.00000 0.00000 0.00000 0.00000 2.03345 R31 2.77062 0.00000 0.00000 -0.00000 -0.00000 2.77062 R32 2.69818 -0.00000 0.00000 0.00000 0.00000 2.69818 R33 2.64210 -0.00000 0.00000 -0.00000 -0.00000 2.64210 R34 2.64100 0.00000 0.00000 -0.00000 -0.00000 2.64100 R35 2.61008 0.00000 0.00000 0.00000 0.00000 2.61008 R36 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 R37 2.64216 -0.00000 0.00000 -0.00000 -0.00000 2.64216 R38 2.04139 -0.00000 0.00000 -0.00000 -0.00000 2.04139 R39 2.63992 0.00000 0.00000 0.00000 0.00000 2.63992 R40 2.61246 0.00000 0.00000 -0.00000 -0.00000 2.61246 R41 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R42 2.04052 0.00000 0.00000 0.00000 0.00000 2.04052 R43 2.62831 -0.00000 0.00000 -0.00000 -0.00000 2.62831 R44 2.62607 0.00000 0.00000 0.00000 0.00000 2.62607 R45 2.61276 0.00000 0.00000 0.00000 0.00000 2.61276 R46 2.03734 -0.00000 0.00000 -0.00000 -0.00000 2.03734 R47 2.61238 -0.00000 0.00000 -0.00000 -0.00000 2.61238 R48 2.62243 0.00000 0.00000 0.00000 0.00000 2.62243 R49 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60803 -0.00000 0.00000 -0.00000 -0.00000 2.60803 R51 2.04074 0.00000 0.00000 0.00000 0.00000 2.04075 A1 1.56128 0.00000 0.00000 0.00000 0.00000 1.56128 A2 1.86094 -0.00000 0.00000 0.00000 0.00000 1.86094 A3 1.91584 -0.00000 0.00000 -0.00000 -0.00000 1.91584 A4 2.12337 -0.00000 0.00000 -0.00000 -0.00000 2.12337 A5 2.24138 0.00000 0.00000 0.00000 0.00000 2.24138 A6 1.78269 0.00000 0.00000 -0.00000 -0.00000 1.78269 A7 1.78443 0.00000 0.00000 0.00000 0.00000 1.78443 A8 1.95915 -0.00000 0.00000 -0.00000 -0.00000 1.95915 A9 2.01394 -0.00000 0.00000 0.00000 0.00000 2.01394 A10 2.12032 -0.00000 0.00000 -0.00000 -0.00000 2.12032 A11 2.14890 0.00000 0.00000 0.00000 0.00000 2.14890 A12 1.92785 -0.00000 0.00000 -0.00000 -0.00000 1.92785 A13 2.13772 0.00000 0.00000 0.00000 0.00000 2.13772 A14 2.21756 -0.00000 0.00000 -0.00000 -0.00000 2.21756 A15 1.97336 0.00000 0.00000 0.00000 0.00000 1.97336 A16 1.88252 -0.00000 0.00000 -0.00000 -0.00000 1.88252 A17 1.88178 -0.00000 0.00000 -0.00000 -0.00000 1.88178 A18 1.92858 -0.00000 0.00000 -0.00000 -0.00000 1.92858 A19 1.89594 -0.00000 0.00000 -0.00000 -0.00000 1.89594 A20 1.90001 0.00000 0.00000 0.00000 0.00000 1.90001 A21 1.91750 0.00000 0.00000 -0.00000 -0.00000 1.91750 A22 1.92777 0.00000 0.00000 -0.00000 -0.00000 1.92777 A23 1.86460 -0.00000 0.00000 0.00000 0.00000 1.86460 A24 1.90196 -0.00000 0.00000 -0.00000 -0.00000 1.90196 A25 1.93874 0.00000 0.00000 0.00000 0.00000 1.93875 A26 1.91326 0.00000 0.00000 0.00000 0.00000 1.91326 A27 1.93988 0.00000 0.00000 -0.00000 -0.00000 1.93988 A28 1.91813 -0.00000 0.00000 -0.00000 -0.00000 1.91813 A29 1.87935 -0.00000 0.00000 0.00000 0.00000 1.87935 A30 1.91655 -0.00000 0.00000 0.00000 0.00000 1.91655 A31 1.91307 0.00000 0.00000 0.00000 0.00000 1.91307 A32 1.89601 0.00000 0.00000 0.00000 0.00000 1.89601 A33 1.91589 0.00000 0.00000 0.00000 0.00000 1.91589 A34 1.92905 -0.00000 0.00000 -0.00000 -0.00000 1.92905 A35 1.92775 0.00000 0.00000 0.00000 0.00000 1.92775 A36 1.89987 -0.00000 0.00000 -0.00000 -0.00000 1.89987 A37 1.89543 -0.00000 0.00000 -0.00000 -0.00000 1.89542 A38 1.89522 -0.00000 0.00000 0.00000 0.00000 1.89522 A39 1.98525 -0.00000 0.00000 0.00000 0.00000 1.98525 A40 2.14614 0.00000 0.00000 0.00000 0.00000 2.14614 A41 2.15178 -0.00000 0.00000 -0.00000 -0.00000 2.15178 A42 1.92914 -0.00000 0.00000 -0.00000 -0.00000 1.92914 A43 2.10859 0.00000 0.00000 0.00000 0.00000 2.10859 A44 2.24521 -0.00000 0.00000 -0.00000 -0.00000 2.24521 A45 1.98990 0.00000 0.00000 0.00000 0.00000 1.98991 A46 2.08527 -0.00000 0.00000 0.00000 0.00000 2.08527 A47 2.20796 -0.00000 0.00000 -0.00000 -0.00000 2.20796 A48 2.11620 -0.00000 0.00000 -0.00000 -0.00000 2.11620 A49 2.09149 -0.00000 0.00000 -0.00000 -0.00000 2.09149 A50 2.07549 0.00000 0.00000 0.00000 0.00000 2.07549 A51 2.10841 -0.00000 0.00000 -0.00000 -0.00000 2.10840 A52 2.09659 -0.00000 0.00000 -0.00000 -0.00000 2.09659 A53 2.07805 0.00000 0.00000 0.00000 0.00000 2.07806 A54 2.09106 0.00000 0.00000 -0.00000 -0.00000 2.09106 A55 2.10181 -0.00000 0.00000 0.00000 0.00000 2.10181 A56 2.09028 -0.00000 0.00000 -0.00000 -0.00000 2.09028 A57 2.09400 0.00000 0.00000 0.00000 0.00000 2.09400 A58 2.09695 -0.00000 0.00000 -0.00000 -0.00000 2.09695 A59 2.09222 -0.00000 0.00000 0.00000 0.00000 2.09223 A60 2.09169 0.00000 0.00000 -0.00000 -0.00000 2.09169 A61 2.09049 -0.00000 0.00000 -0.00000 -0.00000 2.09049 A62 2.10100 -0.00000 0.00000 0.00000 0.00000 2.10100 A63 2.10747 -0.00000 0.00000 -0.00000 -0.00000 2.10747 A64 2.08015 -0.00000 0.00000 -0.00000 -0.00000 2.08015 A65 2.09555 0.00000 0.00000 0.00000 0.00000 2.09555 A66 2.10180 0.00000 0.00000 0.00000 0.00000 2.10181 A67 2.13590 -0.00000 0.00000 -0.00000 -0.00000 2.13590 A68 2.04547 0.00000 0.00000 0.00000 0.00000 2.04547 A69 2.08975 -0.00000 0.00000 -0.00000 -0.00000 2.08975 A70 2.08893 0.00000 0.00000 0.00000 0.00000 2.08893 A71 2.10449 0.00000 0.00000 0.00000 0.00000 2.10449 A72 2.07042 -0.00000 0.00000 -0.00000 -0.00000 2.07042 A73 2.07429 -0.00000 0.00000 -0.00000 -0.00000 2.07429 A74 2.13847 0.00000 0.00000 0.00000 0.00000 2.13847 A75 2.06400 -0.00000 0.00000 -0.00000 -0.00000 2.06400 A76 2.09697 0.00000 0.00000 0.00000 0.00000 2.09697 A77 2.12219 0.00000 0.00000 0.00000 0.00000 2.12219 A78 2.07743 0.00000 0.00000 0.00000 0.00000 2.07743 A79 2.12314 0.00000 0.00000 0.00000 0.00000 2.12314 A80 2.08261 -0.00000 0.00000 -0.00000 -0.00000 2.08261 A81 2.07537 -0.00000 0.00000 -0.00000 -0.00000 2.07537 A82 2.05636 0.00000 0.00000 0.00000 0.00000 2.05636 A83 2.15123 -0.00000 0.00000 -0.00000 -0.00000 2.15123 A84 3.14006 -0.00000 0.00000 -0.00000 -0.00000 3.14006 A85 3.14322 -0.00000 0.00000 -0.00000 -0.00000 3.14321 D1 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00011 D2 3.13485 0.00000 0.00000 0.00001 0.00001 3.13486 D3 0.00582 -0.00000 0.00000 -0.00000 -0.00000 0.00582 D4 -3.11403 -0.00000 0.00000 0.00001 0.00001 -3.11403 D5 1.19292 -0.00000 0.00000 0.00000 0.00000 1.19293 D6 -0.90578 0.00000 0.00000 0.00001 0.00001 -0.90578 D7 -2.98557 0.00000 0.00000 0.00001 0.00001 -2.98556 D8 0.00637 0.00000 0.00000 0.00000 0.00000 0.00637 D9 3.07666 0.00000 0.00000 -0.00000 -0.00000 3.07665 D10 -0.00848 -0.00000 0.00000 -0.00000 -0.00000 -0.00848 D11 -3.13962 -0.00000 0.00000 -0.00000 -0.00000 -3.13962 D12 -3.07259 0.00000 0.00000 0.00000 0.00000 -3.07259 D13 0.07945 0.00000 0.00000 0.00000 0.00000 0.07945 D14 -1.38410 0.00000 0.00000 0.00000 0.00000 -1.38410 D15 2.76128 0.00000 0.00000 0.00000 0.00000 2.76128 D16 0.71209 0.00000 0.00000 0.00000 0.00000 0.71209 D17 1.67181 -0.00000 0.00000 -0.00000 -0.00000 1.67181 D18 -0.46600 -0.00000 0.00000 -0.00000 -0.00000 -0.46600 D19 -2.51518 -0.00000 0.00000 -0.00000 -0.00000 -2.51519 D20 -0.00246 -0.00000 0.00000 -0.00000 -0.00000 -0.00246 D21 3.13093 -0.00000 0.00000 -0.00000 -0.00000 3.13092 D22 -0.00238 0.00000 0.00000 0.00000 0.00000 -0.00238 D23 -3.13562 0.00000 0.00000 0.00000 0.00000 -3.13562 D24 0.00638 -0.00000 0.00000 -0.00000 -0.00000 0.00638 D25 3.13693 -0.00000 0.00000 -0.00000 -0.00000 3.13693 D26 -0.00567 -0.00000 0.00000 -0.00000 -0.00000 -0.00567 D27 -3.14060 -0.00000 0.00000 -0.00001 -0.00001 -3.14061 D28 0.01041 -0.00000 0.00000 0.00000 0.00000 0.01041 D29 -3.14120 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-0.00000 -0.00000 -0.00302 D121 3.11986 -0.00000 0.00000 -0.00000 -0.00000 3.11986 D122 0.00151 -0.00000 0.00000 -0.00000 -0.00000 0.00151 D123 -0.01739 0.00000 0.00000 -0.00000 -0.00000 -0.01739 D124 -3.13574 0.00000 0.00000 0.00000 0.00000 -3.13574 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000245 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-1.342664D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901141 8.086296 6.690736 2 9 0 -1.728375 11.014372 3.034124 3 9 0 2.309246 9.219957 -0.088450 4 8 0 1.183030 8.321566 4.465793 5 7 0 1.082091 11.276541 4.991515 6 7 0 2.353289 11.065680 5.388075 7 7 0 2.189091 12.999850 4.228912 8 7 0 -0.473189 7.322531 6.508625 9 7 0 3.562748 4.012973 12.045123 10 6 0 2.973030 12.125806 4.907904 11 6 0 1.006449 12.426902 4.299482 12 6 0 0.044180 10.308589 5.234527 13 6 0 0.064051 9.132852 4.228537 14 6 0 -1.251563 8.307412 4.386440 15 6 0 -1.243520 7.077572 3.477986 16 6 0 -1.419505 7.883118 5.814507 17 6 0 -2.169781 7.365911 8.062216 18 6 0 -0.873565 7.026032 7.791394 19 6 0 2.812854 4.525957 11.325763 20 6 0 0.072008 6.389150 8.713279 21 6 0 -0.186707 6.321790 10.085619 22 6 0 0.705743 5.710520 10.944442 23 6 0 1.886735 5.156813 10.440904 24 6 0 2.159035 5.224958 9.072408 25 6 0 1.257259 5.835890 8.221087 26 6 0 0.181203 9.636757 2.802573 27 6 0 1.215637 9.197580 1.983114 28 6 0 1.303590 9.659267 0.682835 29 6 0 0.394444 10.553040 0.148338 30 6 0 -0.638785 11.002660 0.958323 31 6 0 -0.723227 10.538852 2.255418 32 1 0 4.028603 12.277140 5.059668 33 1 0 0.081363 12.794392 3.887264 34 1 0 1.035053 7.887702 5.321173 35 1 0 -2.084292 8.956762 4.115787 36 1 0 -2.728236 7.215794 8.969680 37 1 0 -1.085679 6.764922 10.490649 38 1 0 0.501086 5.664488 12.004135 39 1 0 3.072559 4.797588 8.685230 40 1 0 1.460687 5.884118 7.161722 41 1 0 1.945498 8.504579 2.369607 42 1 0 0.500686 10.889590 -0.871967 43 1 0 -1.373832 11.707982 0.599930 44 1 0 -0.910530 10.826669 5.195702 45 1 0 0.187949 9.910935 6.236566 46 1 0 -0.383966 6.452756 3.711925 47 1 0 -2.151499 6.493585 3.618071 48 1 0 -1.181164 7.376819 2.433267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829060 0.000000 3 F 8.625004 5.410432 0.000000 4 O 4.656841 4.216297 4.776673 0.000000 5 N 5.378769 3.434942 5.616181 3.003073 0.000000 6 N 6.179215 4.712080 5.779357 3.122543 1.348209 7 N 7.490932 4.551504 5.739481 4.791097 2.185591 8 N 2.551755 5.222772 7.406995 2.813236 4.511620 9 N 9.329699 12.578301 13.263014 9.037326 10.424320 10 C 7.348607 5.181655 5.817913 4.227506 2.074583 11 C 6.310960 3.328007 5.588893 4.112496 1.344604 12 C 3.966617 2.912362 5.886402 2.415820 1.439876 13 C 3.993753 2.859988 4.866710 1.402351 2.492778 14 C 2.842495 3.063290 5.791091 2.435926 3.824628 15 C 3.753265 3.991302 5.470962 2.900246 5.032948 16 C 1.733293 4.198891 7.108842 2.963857 4.295418 17 C 1.713126 6.227987 9.483276 5.008879 5.941120 18 C 2.539030 6.266512 8.776989 4.119175 5.452590 19 C 8.173691 11.466192 12.351984 8.007631 9.417464 20 C 3.976254 7.542337 9.512578 4.796846 6.225623 21 C 4.691147 8.609334 10.869261 6.120271 7.218677 22 C 6.062008 9.830001 11.688117 7.001304 8.158405 23 C 6.750511 10.111400 11.294023 6.798001 8.233734 24 C 6.282117 9.224432 9.995194 5.635820 7.378018 25 C 4.969768 7.914245 9.033659 4.504035 6.329416 26 C 5.198325 2.365994 3.613904 2.345141 2.879576 27 C 6.351734 3.615600 2.342618 2.632900 3.659288 28 C 7.499925 4.069113 1.341349 4.014318 4.607532 29 C 7.729727 3.612056 2.345132 4.923592 4.944964 30 C 6.817918 2.344418 3.600646 4.775942 4.393525 31 C 5.516375 1.357507 4.053282 3.665506 3.359998 32 H 8.261048 6.232192 6.229420 4.908823 3.112520 33 H 6.238666 2.677960 5.791921 4.642686 2.127133 34 H 4.172382 4.758486 5.715110 0.970468 3.405160 35 H 2.838189 2.351687 6.086711 3.346845 4.021723 36 H 2.445660 7.117565 10.556638 6.066772 6.843541 37 H 4.413759 8.606430 11.378490 6.623372 7.436021 38 H 6.758145 10.679553 12.733477 8.021952 9.000531 39 H 7.104837 9.676382 9.854819 5.813122 7.718959 40 H 4.908866 7.316194 8.025763 3.645035 5.825063 41 H 6.506691 4.498666 2.585754 2.238046 3.911988 42 H 8.753592 4.499093 2.583111 5.962552 5.904929 43 H 7.248945 2.555797 4.497688 5.740231 5.050120 44 H 3.702338 2.318733 6.393022 3.345339 2.052953 45 H 3.616360 3.891723 6.706950 2.579130 2.052930 46 H 4.228231 4.803665 5.417900 2.552694 5.201497 47 H 3.541181 4.577941 6.408560 3.896053 5.934569 48 H 4.646258 3.727233 4.683928 3.257779 5.184090 6 7 8 9 10 6 N 0.000000 7 N 2.260892 0.000000 8 N 4.822424 6.672090 0.000000 9 N 9.773420 11.989330 7.608860 0.000000 10 C 1.318526 1.356297 6.124556 10.821539 0.000000 11 C 2.202711 1.316014 5.755367 11.718524 2.080451 12 C 2.434902 3.585358 3.287483 9.919643 3.462243 13 C 3.212626 4.412422 2.960522 9.977627 4.228649 14 C 4.648255 5.820816 2.465670 10.013751 5.718325 15 C 5.700042 6.886224 3.136589 10.290180 6.731168 16 C 4.954242 6.458872 1.300605 8.866872 6.173872 17 C 6.426312 8.089206 2.300859 7.743876 7.684712 18 C 5.701516 7.599845 1.376120 6.844969 7.008459 19 C 8.845073 11.070738 6.467125 1.158867 9.948482 20 C 6.175043 8.263954 2.455389 5.378909 7.470343 21 C 7.143037 9.194668 3.725377 4.819616 8.395193 22 C 7.890840 10.021627 4.864661 3.500805 9.095949 23 C 7.788676 10.009670 5.071724 2.586678 8.964430 24 C 6.908406 9.160202 4.231004 3.503762 8.101073 25 C 6.047971 8.253975 2.852556 4.823023 7.313283 26 C 3.666688 4.168508 4.417997 11.335189 4.292095 27 C 4.046951 4.522000 5.181524 11.559978 4.496369 28 C 5.021867 4.951593 6.523581 12.887436 5.169337 29 C 5.617359 5.085148 7.186253 13.940735 5.637035 30 C 5.345950 4.762605 6.661579 13.763202 5.468625 31 C 4.422221 4.293343 5.338260 12.521781 4.818342 32 H 2.093362 2.143891 6.849362 10.830976 1.077111 33 H 3.225295 2.145101 6.092645 12.481346 3.138543 34 H 3.441187 5.353400 2.001064 8.161756 4.678469 35 H 5.075271 5.883975 3.315425 10.918080 6.020531 36 H 7.312415 8.950435 3.339673 7.700187 8.550478 37 H 7.507281 9.423789 4.067257 5.621164 8.739522 38 H 8.739324 10.821784 5.822280 3.478930 9.910381 39 H 7.118817 9.376374 4.866752 3.484937 8.245052 40 H 5.548978 7.730821 2.497087 5.636261 6.806288 41 H 3.979534 4.870711 4.937485 10.789143 4.540051 42 H 6.530795 5.772598 8.255028 14.950428 6.406842 43 H 6.101665 5.247177 7.413233 14.648393 6.134201 44 H 3.278208 3.907052 3.767495 10.646653 4.105195 45 H 2.596549 4.192450 2.685322 8.939493 3.798378 46 H 5.619708 7.053534 2.930188 9.537886 6.699499 47 H 6.658084 7.845084 3.443716 10.479564 7.723107 48 H 5.901775 6.797165 4.136752 11.234230 6.777465 11 12 13 14 15 11 C 0.000000 12 C 2.507493 0.000000 13 C 3.426939 1.547503 0.000000 14 C 4.698550 2.530397 1.561129 0.000000 15 C 5.861104 3.896546 2.548969 1.529006 0.000000 16 C 5.369034 2.891653 2.505608 1.499202 2.477743 17 C 7.061178 4.642931 4.775896 3.903957 4.685751 18 C 6.700544 4.260869 4.244026 3.657666 4.329551 19 C 10.726446 8.843503 8.896629 8.886680 9.195244 20 C 7.537189 5.240657 5.257458 4.914580 5.441767 21 C 8.495609 6.283388 6.501565 6.128397 6.734157 22 C 9.452814 7.360913 7.564886 7.319992 7.836863 23 C 9.557518 7.552627 7.597668 7.512105 7.872105 24 C 8.716494 6.711575 6.566862 6.564449 6.804933 25 C 7.673547 5.513270 5.313582 5.206450 5.503878 26 C 3.272106 2.526763 1.516911 2.515673 3.005901 27 C 3.979679 3.630198 2.524335 3.557450 3.574427 28 C 4.563796 4.767140 3.792832 4.698192 4.578841 29 C 4.595422 5.104092 4.332911 5.070867 5.084127 30 C 3.987306 4.385670 3.832032 4.403618 4.703267 31 C 3.276387 3.084968 2.547517 3.130451 3.707537 32 H 3.119893 4.447628 5.127865 6.640191 7.571823 33 H 1.077384 2.827669 3.677450 4.707320 5.882589 34 H 4.652849 2.617256 1.920181 2.505692 3.040648 35 H 4.650623 2.758516 2.158494 1.090113 2.155236 36 H 7.931851 5.585968 5.826698 4.937436 5.690535 37 H 8.646708 6.439020 6.792864 6.298266 7.021403 38 H 10.263884 8.222168 8.525284 8.251430 8.816784 39 H 9.039360 7.172835 6.907079 7.035374 7.137384 40 H 7.155891 5.029565 4.594392 4.575024 4.723027 41 H 4.471113 3.882941 2.718491 3.785194 3.665336 42 H 5.418765 6.151035 5.412202 6.114644 6.041177 43 H 4.457496 5.044655 4.676066 5.090824 5.453520 44 H 2.653067 1.086915 2.180419 2.667932 4.137288 45 H 3.279074 1.087603 2.157068 2.840149 4.205569 46 H 6.161891 4.167622 2.765958 2.155793 1.088097 47 H 6.755827 4.689156 3.499580 2.165697 1.088619 48 H 5.811347 4.236012 2.803071 2.164681 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.425410 0.000000 18 C 2.222774 1.367128 0.000000 19 C 7.717339 6.598691 5.686108 0.000000 20 C 3.586004 2.530526 1.466151 4.220047 0.000000 21 C 4.711680 3.019425 2.496237 3.709493 1.398137 22 C 5.962641 4.395018 3.763841 2.447143 2.416661 23 C 6.306148 5.195536 4.258303 1.427813 2.792236 24 C 5.521383 4.933843 3.752536 2.448201 2.416609 25 C 4.140994 3.756435 2.478202 3.711443 1.397559 26 C 3.835266 6.192553 5.728591 10.280595 6.745022 27 C 4.832324 7.195245 6.543431 10.566941 7.381754 28 C 6.074867 8.472252 7.887048 11.912206 8.757767 29 C 6.521071 8.908564 8.512575 12.927074 9.528911 30 C 5.824397 8.126204 7.909460 12.702177 9.051467 31 C 4.494980 6.773402 6.558165 11.442462 7.717279 32 H 7.039822 8.459045 7.685552 10.041057 7.979470 33 H 5.485205 7.208764 7.030511 11.452481 8.019827 34 H 2.503648 4.249300 3.238409 7.107532 3.831384 35 H 2.116673 4.255869 4.324773 9.777414 5.690272 36 H 3.480404 1.076056 2.205487 6.594697 2.930946 37 H 4.819554 2.726490 2.720138 4.572629 2.154179 38 H 6.849999 5.056392 4.635802 2.664716 3.396907 39 H 6.159560 5.870823 4.619178 2.667141 3.396641 40 H 3.755862 4.023295 2.673796 4.583905 2.142620 41 H 4.855595 7.116030 6.287208 9.838418 6.944579 42 H 7.578585 9.968317 9.584856 13.950862 10.597861 43 H 6.467108 8.670226 8.595817 13.570310 9.808509 44 H 3.050650 4.666847 4.602588 9.546738 5.747199 45 H 2.621847 3.920337 3.444846 7.860537 4.307031 46 H 2.745748 4.790409 4.148544 8.479548 5.022500 47 H 2.700176 4.528986 4.396958 9.376826 5.560219 48 H 3.427234 5.715116 5.378400 10.156577 6.479543 21 22 23 24 25 21 C 0.000000 22 C 1.381194 0.000000 23 C 2.404696 1.398172 0.000000 24 C 2.780673 2.419161 1.396987 0.000000 25 C 2.407824 2.781466 2.405197 1.382456 0.000000 26 C 8.010438 9.054309 9.017918 7.917488 6.705578 27 C 8.711333 9.629381 9.397467 8.181064 7.086254 28 C 10.088215 11.011385 10.762530 9.527844 8.452550 29 C 10.816226 11.836501 11.716787 10.542355 9.389634 30 C 10.267544 11.381436 11.422414 10.346401 9.112532 31 C 8.909742 10.042604 10.138069 9.111326 7.850439 32 H 8.859752 9.422975 9.178473 8.326502 7.691854 33 H 8.965826 10.018725 10.224587 9.407378 8.281636 34 H 5.161853 6.039017 5.864705 4.735537 3.559328 35 H 6.795793 8.059337 8.379486 7.516667 6.144859 36 H 2.916150 4.237658 5.263256 5.278200 4.283538 37 H 1.081002 2.127648 3.379902 3.861484 3.391662 38 H 2.141451 1.080256 2.149756 3.396617 3.861688 39 H 3.860971 3.396955 2.148863 1.080315 2.142152 40 H 3.384470 3.861224 3.385783 2.138434 1.079798 41 H 8.297452 9.103382 8.738239 7.465189 6.468028 42 H 11.891425 12.903191 12.758014 11.564116 10.430528 43 H 10.972630 12.136849 12.263518 11.238044 9.974274 44 H 6.687984 7.863545 8.214871 7.471964 6.225764 45 H 5.276129 6.330537 6.569932 5.821130 4.657010 46 H 6.378090 7.351713 7.219052 6.058805 4.838045 47 H 6.761590 7.902705 8.040233 7.066818 5.765410 48 H 7.788486 8.875645 8.857916 7.737288 6.466778 26 27 28 29 30 26 C 0.000000 27 C 1.390842 0.000000 28 C 2.398655 1.382612 0.000000 29 C 2.816027 2.424465 1.382412 0.000000 30 C 2.437074 2.783414 2.377692 1.387731 0.000000 31 C 1.389658 2.373258 2.711950 2.385199 1.380110 32 H 5.183492 5.182823 5.782354 6.348291 6.342700 33 H 3.340237 4.224858 4.646635 4.370498 3.508221 34 H 3.183017 3.590407 4.972396 5.854282 5.615973 35 H 2.705437 3.936473 4.874055 4.942963 4.030480 36 H 7.235959 8.264001 9.534043 9.935009 9.104285 37 H 8.304151 9.142867 10.501383 11.113235 10.441426 38 H 10.027462 10.649610 12.032211 12.824556 12.320932 39 H 8.147585 8.229608 9.529087 10.638423 10.582159 40 H 5.892500 6.152809 7.500160 8.492541 8.312005 41 H 2.140567 1.078112 2.142557 3.396468 3.861432 42 H 3.895370 3.394929 2.139103 1.079619 2.158967 43 H 3.399962 3.862728 3.372343 2.159775 1.079916 44 H 2.887012 4.182730 5.160535 5.220508 4.249729 45 H 3.444928 4.433607 5.670266 6.125476 5.453000 46 H 3.359196 3.616846 4.722811 5.487932 5.324368 47 H 3.998257 4.617605 5.529447 5.916083 5.449250 48 H 2.664536 3.043430 3.800998 4.218035 3.951755 31 32 33 34 35 31 C 0.000000 32 H 5.784925 0.000000 33 H 2.897887 4.150035 0.000000 34 H 4.418031 5.319482 5.200117 0.000000 35 H 2.795797 7.020207 4.412447 3.510863 0.000000 36 H 7.755262 9.303778 8.052673 5.284450 5.196721 37 H 9.066033 9.275558 9.017825 5.699265 6.814709 38 H 10.967947 10.217445 10.811813 7.063271 8.930246 39 H 9.418736 8.366745 9.793702 5.001712 8.048084 40 H 7.106888 7.203024 7.770232 2.753750 5.593366 41 H 3.357589 5.080155 4.917396 3.149791 4.415068 42 H 3.376613 7.039588 5.143383 6.903033 5.941012 43 H 2.128565 7.028479 3.755589 6.533559 4.520532 44 H 2.960269 5.149506 2.562771 3.526834 2.457740 45 H 4.132077 4.662042 3.720874 2.376762 3.251343 46 H 4.351172 7.430386 6.361102 2.581156 3.053565 47 H 4.501218 8.586115 6.690164 3.872755 2.513857 48 H 3.199967 7.619239 5.749624 3.675951 2.478454 36 37 38 39 40 36 H 0.000000 37 H 2.283555 0.000000 38 H 4.694996 2.453451 0.000000 39 H 6.291093 4.941749 4.287088 0.000000 40 H 4.752804 4.282704 4.941461 2.469768 0.000000 41 H 8.189366 8.841140 10.147738 7.409395 5.483268 42 H 10.990028 12.191738 13.895888 11.621835 9.514017 43 H 9.595148 11.060885 13.042049 11.528053 9.220033 44 H 5.530405 6.675697 8.659997 8.024439 5.823806 45 H 4.820563 5.442127 7.169046 6.361073 4.323313 46 H 5.807049 6.822093 8.376481 6.278607 3.953125 47 H 5.430831 6.960023 8.834574 7.472837 5.096744 48 H 6.718932 8.081147 9.867297 7.989595 5.618347 41 42 43 44 45 41 H 0.000000 42 H 4.275929 0.000000 43 H 4.940800 2.519933 0.000000 44 H 4.640669 6.229935 4.702391 0.000000 45 H 4.474392 7.182396 6.118840 1.768791 0.000000 46 H 3.382041 6.440510 6.187224 4.648653 4.319711 47 H 4.731611 6.820512 6.074855 4.775409 4.899777 48 H 3.324442 5.108107 4.707146 4.427838 4.770880 46 47 48 46 H 0.000000 47 H 1.770494 0.000000 48 H 1.767592 1.767883 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393427 0.0703518 0.0656439 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.7057164108 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.6658938573 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65150.chk" B after Tr= 0.000019 0.000013 -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= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3100 1551. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2789 837. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54787844 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 -0.000000306 0.000000528 -0.000000587 2 9 0.000000976 0.000001059 0.000000247 3 9 0.000000960 0.000000780 0.000000494 4 8 0.000000076 0.000000045 0.000000076 5 7 0.000000898 -0.000000268 0.000000765 6 7 0.000000481 -0.000000409 0.000000898 7 7 0.000001351 -0.000000152 0.000001352 8 7 -0.000000418 -0.000000025 -0.000000422 9 7 -0.000002120 -0.000002314 -0.000000541 10 6 0.000000958 -0.000000539 0.000001128 11 6 0.000001164 0.000000159 0.000000960 12 6 0.000000523 0.000000260 0.000000368 13 6 0.000000368 0.000000140 0.000000109 14 6 0.000000061 0.000000680 -0.000000277 15 6 -0.000000089 0.000000818 -0.000000602 16 6 -0.000000190 0.000000346 -0.000000381 17 6 -0.000000762 0.000000032 -0.000000634 18 6 -0.000000688 -0.000000195 -0.000000581 19 6 -0.000001890 -0.000001828 -0.000000538 20 6 -0.000001004 -0.000000686 -0.000000498 21 6 -0.000001279 -0.000000928 -0.000000513 22 6 -0.000001548 -0.000001345 -0.000000574 23 6 -0.000001523 -0.000001587 -0.000000520 24 6 -0.000001316 -0.000001274 -0.000000408 25 6 -0.000001059 -0.000000809 -0.000000526 26 6 0.000000629 0.000000678 0.000000253 27 6 0.000000692 0.000000575 0.000000271 28 6 0.000001122 0.000000784 0.000000343 29 6 0.000001256 0.000001199 0.000000487 30 6 0.000001285 0.000001277 0.000000390 31 6 0.000000996 0.000000980 0.000000305 32 1 0.000000973 -0.000000831 0.000001396 33 1 0.000001243 0.000000407 0.000000914 34 1 -0.000000134 -0.000000142 -0.000000036 35 1 0.000000326 0.000000904 -0.000000272 36 1 -0.000000862 -0.000000020 -0.000000776 37 1 -0.000001188 -0.000000815 -0.000000614 38 1 -0.000001712 -0.000001524 -0.000000613 39 1 -0.000001399 -0.000001389 -0.000000443 40 1 -0.000000902 -0.000000653 -0.000000411 41 1 0.000000462 0.000000284 0.000000240 42 1 0.000001541 0.000001387 0.000000548 43 1 0.000001529 0.000001515 0.000000456 44 1 0.000000583 0.000000374 0.000000341 45 1 0.000000211 -0.000000150 0.000000303 46 1 -0.000000228 0.000000569 -0.000000564 47 1 -0.000000201 0.000001036 -0.000000832 48 1 0.000000153 0.000001064 -0.000000483 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002314 RMS 0.000000860 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000153 RMS 0.000000034 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= 3.82D-11 DEPred=-1.34D-11 R=-2.84D+00 Trust test=-2.84D+00 RLast= 1.14D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00173 0.00196 0.00310 0.00371 0.00691 Eigenvalues --- 0.00860 0.01142 0.01376 0.01700 0.01776 Eigenvalues --- 0.01839 0.01878 0.01945 0.02113 0.02127 Eigenvalues --- 0.02183 0.02194 0.02222 0.02231 0.02237 Eigenvalues --- 0.02247 0.02257 0.02267 0.02281 0.02296 Eigenvalues --- 0.02310 0.02319 0.02320 0.02335 0.02404 Eigenvalues --- 0.02503 0.02589 0.02658 0.03770 0.04565 Eigenvalues --- 0.04861 0.05001 0.05392 0.05463 0.05590 Eigenvalues --- 0.05706 0.06019 0.06601 0.06758 0.07133 Eigenvalues --- 0.07617 0.08081 0.08322 0.09526 0.12798 Eigenvalues --- 0.15292 0.15551 0.15887 0.15922 0.15996 Eigenvalues --- 0.16001 0.16001 0.16003 0.16006 0.16021 Eigenvalues --- 0.16031 0.16130 0.16233 0.16700 0.17182 Eigenvalues --- 0.19021 0.19625 0.20968 0.22059 0.22245 Eigenvalues --- 0.22712 0.23006 0.23139 0.23777 0.24111 Eigenvalues --- 0.24488 0.24647 0.24897 0.25001 0.25008 Eigenvalues --- 0.25607 0.25786 0.26023 0.26425 0.27438 Eigenvalues --- 0.29720 0.29863 0.30634 0.30965 0.32535 Eigenvalues --- 0.33769 0.34294 0.34803 0.34988 0.35047 Eigenvalues --- 0.35136 0.35329 0.35526 0.35894 0.35955 Eigenvalues --- 0.35992 0.36022 0.36034 0.36084 0.36179 Eigenvalues --- 0.36504 0.36575 0.36637 0.37341 0.38356 Eigenvalues --- 0.39233 0.41306 0.41933 0.42929 0.43212 Eigenvalues --- 0.43499 0.44250 0.46140 0.46472 0.47200 Eigenvalues --- 0.47266 0.47540 0.48007 0.48353 0.48635 Eigenvalues --- 0.48856 0.50051 0.51082 0.52332 0.52822 Eigenvalues --- 0.53079 0.53695 0.54955 0.56202 0.60955 Eigenvalues --- 0.64658 0.68365 1.29424 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 120 119 118 117 116 115 114 113 112 111 RFO step: Lambda=-2.94770783D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72891032D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005310 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27545 0.00000 0.00000 -0.00000 -0.00000 3.27545 R2 3.23734 -0.00000 0.00000 -0.00000 -0.00000 3.23734 R3 2.56532 0.00000 0.00000 0.00000 0.00000 2.56532 R4 2.53478 -0.00000 0.00000 -0.00000 -0.00000 2.53478 R5 2.65006 -0.00000 0.00000 -0.00000 -0.00000 2.65006 R6 1.83392 0.00000 0.00000 -0.00000 -0.00000 1.83392 R7 2.54775 -0.00000 0.00000 -0.00000 -0.00000 2.54774 R8 2.54093 0.00000 0.00000 0.00000 0.00000 2.54093 R9 2.72097 -0.00000 0.00000 -0.00000 -0.00000 2.72097 R10 2.49165 0.00000 0.00000 0.00000 0.00000 2.49165 R11 2.56303 -0.00000 0.00000 0.00000 0.00000 2.56303 R12 2.48691 0.00000 0.00000 -0.00000 -0.00000 2.48691 R13 2.45779 0.00000 0.00000 -0.00000 -0.00000 2.45779 R14 2.60049 0.00000 0.00000 0.00000 0.00000 2.60049 R15 2.18994 -0.00000 0.00000 0.00000 0.00000 2.18994 R16 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R17 2.03596 0.00000 0.00000 0.00000 0.00000 2.03596 R18 2.92436 0.00000 0.00000 0.00000 0.00000 2.92436 R19 2.05397 0.00000 0.00000 0.00000 0.00000 2.05397 R20 2.05527 0.00000 0.00000 -0.00000 -0.00000 2.05527 R21 2.95011 -0.00000 0.00000 -0.00000 -0.00000 2.95011 R22 2.86655 0.00000 0.00000 0.00000 0.00000 2.86655 R23 2.88940 0.00000 0.00000 0.00000 0.00000 2.88940 R24 2.83308 -0.00000 0.00000 0.00000 0.00000 2.83308 R25 2.06002 -0.00000 0.00000 0.00000 0.00000 2.06002 R26 2.05621 0.00000 0.00000 0.00000 0.00000 2.05621 R27 2.05719 -0.00000 0.00000 -0.00000 -0.00000 2.05719 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58350 0.00000 0.00000 0.00000 0.00000 2.58350 R30 2.03345 -0.00000 0.00000 -0.00000 -0.00000 2.03345 R31 2.77062 0.00000 0.00000 0.00000 0.00000 2.77062 R32 2.69818 -0.00000 0.00000 -0.00000 -0.00000 2.69817 R33 2.64210 0.00000 0.00000 0.00000 0.00000 2.64210 R34 2.64100 0.00000 0.00000 0.00000 0.00000 2.64100 R35 2.61008 0.00000 0.00000 -0.00000 -0.00000 2.61008 R36 2.04280 -0.00000 0.00000 -0.00000 -0.00000 2.04280 R37 2.64216 0.00000 0.00000 0.00000 0.00000 2.64216 R38 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R39 2.63992 -0.00000 0.00000 -0.00000 -0.00000 2.63992 R40 2.61246 0.00000 0.00000 0.00000 0.00000 2.61246 R41 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R42 2.04052 -0.00000 0.00000 -0.00000 -0.00000 2.04052 R43 2.62831 0.00000 0.00000 0.00000 0.00000 2.62831 R44 2.62607 0.00000 0.00000 -0.00000 -0.00000 2.62607 R45 2.61276 0.00000 0.00000 -0.00000 -0.00000 2.61276 R46 2.03734 0.00000 0.00000 0.00000 0.00000 2.03734 R47 2.61238 0.00000 0.00000 0.00000 0.00000 2.61238 R48 2.62243 -0.00000 0.00000 -0.00000 -0.00000 2.62243 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60803 0.00000 0.00000 0.00000 0.00000 2.60803 R51 2.04075 -0.00000 0.00000 -0.00000 -0.00000 2.04074 A1 1.56128 -0.00000 0.00000 -0.00000 -0.00000 1.56128 A2 1.86094 0.00000 0.00000 -0.00000 -0.00000 1.86094 A3 1.91584 -0.00000 0.00000 0.00000 0.00000 1.91584 A4 2.12337 0.00000 0.00000 0.00000 0.00000 2.12337 A5 2.24138 0.00000 0.00000 -0.00000 -0.00000 2.24138 A6 1.78269 0.00000 0.00000 0.00000 0.00000 1.78269 A7 1.78443 -0.00000 0.00000 -0.00000 -0.00000 1.78443 A8 1.95915 -0.00000 0.00000 0.00000 0.00000 1.95915 A9 2.01394 0.00000 0.00000 -0.00000 -0.00000 2.01394 A10 2.12032 -0.00000 0.00000 0.00000 0.00000 2.12032 A11 2.14890 -0.00000 0.00000 -0.00000 -0.00000 2.14890 A12 1.92785 -0.00000 0.00000 -0.00000 -0.00000 1.92785 A13 2.13772 -0.00000 0.00000 -0.00000 -0.00000 2.13772 A14 2.21756 0.00000 0.00000 0.00000 0.00000 2.21756 A15 1.97336 -0.00000 0.00000 -0.00000 -0.00000 1.97336 A16 1.88252 0.00000 0.00000 0.00000 0.00000 1.88252 A17 1.88178 0.00000 0.00000 0.00000 0.00000 1.88178 A18 1.92858 0.00000 0.00000 0.00000 0.00000 1.92858 A19 1.89594 0.00000 0.00000 0.00000 0.00000 1.89594 A20 1.90001 -0.00000 0.00000 -0.00000 -0.00000 1.90001 A21 1.91750 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000335 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-2.447677D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901159 8.086272 6.690732 2 9 0 -1.728363 11.014391 3.034133 3 9 0 2.309221 9.219928 -0.088462 4 8 0 1.183019 8.321552 4.465787 5 7 0 1.082116 11.276527 4.991510 6 7 0 2.353313 11.065652 5.388065 7 7 0 2.189133 12.999826 4.228907 8 7 0 -0.473193 7.322545 6.508633 9 7 0 3.562770 4.013019 12.045130 10 6 0 2.973064 12.125771 4.907892 11 6 0 1.006484 12.426890 4.299481 12 6 0 0.044195 10.308587 5.234527 13 6 0 0.064048 9.132850 4.228537 14 6 0 -1.251574 8.307424 4.386446 15 6 0 -1.243552 7.077588 3.477986 16 6 0 -1.419513 7.883125 5.814513 17 6 0 -2.169798 7.365885 8.062210 18 6 0 -0.873574 7.026028 7.791395 19 6 0 2.812870 4.525994 11.325769 20 6 0 0.072003 6.389153 8.713282 21 6 0 -0.186754 6.321710 10.085610 22 6 0 0.705703 5.710451 10.944434 23 6 0 1.886745 5.156837 10.440909 24 6 0 2.159085 5.225064 9.072426 25 6 0 1.257302 5.835983 8.221103 26 6 0 0.181198 9.636754 2.802572 27 6 0 1.215622 9.197564 1.983108 28 6 0 1.303575 9.659250 0.682829 29 6 0 0.394437 10.553034 0.148336 30 6 0 -0.638783 11.002667 0.958326 31 6 0 -0.723224 10.538860 2.255422 32 1 0 4.028640 12.277092 5.059653 33 1 0 0.081400 12.794391 3.887267 34 1 0 1.035044 7.887695 5.321170 35 1 0 -2.084298 8.956785 4.115802 36 1 0 -2.728258 7.215758 8.969669 37 1 0 -1.085767 6.764765 10.490632 38 1 0 0.501011 5.664354 12.004118 39 1 0 3.072648 4.797765 8.685257 40 1 0 1.460765 5.884272 7.161748 41 1 0 1.945477 8.504554 2.369597 42 1 0 0.500677 10.889582 -0.871970 43 1 0 -1.373824 11.707997 0.599937 44 1 0 -0.910509 10.826678 5.195705 45 1 0 0.187963 9.910932 6.236565 46 1 0 -0.383998 6.452767 3.711909 47 1 0 -2.151532 6.493606 3.618083 48 1 0 -1.181212 7.376840 2.433268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829084 0.000000 3 F 8.625004 5.410433 0.000000 4 O 4.656849 4.216297 4.776672 0.000000 5 N 5.378806 3.434942 5.616181 3.003071 0.000000 6 N 6.179249 4.712080 5.779359 3.122541 1.348208 7 N 7.490972 4.551506 5.739488 4.791098 2.185591 8 N 2.551755 5.222770 7.406993 2.813231 4.511609 9 N 9.329702 12.578289 13.263006 9.037317 10.424286 10 C 7.348644 5.181656 5.817918 4.227505 2.074583 11 C 6.311000 3.328009 5.588897 4.112496 1.344605 12 C 3.966652 2.912362 5.886402 2.415821 1.439876 13 C 3.993767 2.859989 4.866710 1.402351 2.492777 14 C 2.842494 3.063291 5.791090 2.435926 3.824628 15 C 3.753244 3.991299 5.470956 2.900249 5.032948 16 C 1.733293 4.198896 7.108840 2.963857 4.295423 17 C 1.713126 6.228003 9.483277 5.008886 5.941150 18 C 2.539031 6.266518 8.776989 4.119178 5.452598 19 C 8.173694 11.466182 12.351978 8.007623 9.417433 20 C 3.976256 7.542339 9.512577 4.796846 6.225619 21 C 4.691148 8.609363 10.869282 6.120298 7.218732 22 C 6.062009 9.830021 11.688134 7.001324 8.158443 23 C 6.750514 10.111393 11.294018 6.797995 8.233710 24 C 6.282121 9.224400 9.995166 5.635784 7.377936 25 C 4.969772 7.914213 9.033631 4.503995 6.329335 26 C 5.198336 2.365994 3.613904 2.345140 2.879575 27 C 6.351738 3.615600 2.342618 2.632899 3.659288 28 C 7.499930 4.069114 1.341349 4.014318 4.607533 29 C 7.729735 3.612056 2.345132 4.923592 4.944964 30 C 6.817931 2.344418 3.600646 4.775942 4.393525 31 C 5.516390 1.357507 4.053282 3.665505 3.359997 32 H 8.261084 6.232193 6.229425 4.908822 3.112520 33 H 6.238706 2.677961 5.791925 4.642686 2.127133 34 H 4.172388 4.758486 5.715111 0.970468 3.405154 35 H 2.838190 2.351689 6.086713 3.346844 4.021721 36 H 2.445658 7.117583 10.556639 6.066780 6.843577 37 H 4.413759 8.606488 11.378532 6.623423 7.436132 38 H 6.758144 10.679589 12.733507 8.021986 9.000602 39 H 7.104841 9.676329 9.854770 5.813063 7.718830 40 H 4.908873 7.316137 8.025710 3.644953 5.824922 41 H 6.506692 4.498666 2.585754 2.238045 3.911988 42 H 8.753599 4.499093 2.583111 5.962552 5.904929 43 H 7.248960 2.555797 4.497688 5.740231 5.050120 44 H 3.702380 2.318731 6.393022 3.345340 2.052953 45 H 3.616397 3.891722 6.706951 2.579132 2.052930 46 H 4.228218 4.803657 5.417880 2.552691 5.201493 47 H 3.541144 4.577944 6.408559 3.896052 5.934569 48 H 4.646236 3.727224 4.683932 3.257792 5.184092 6 7 8 9 10 6 N 0.000000 7 N 2.260892 0.000000 8 N 4.822412 6.672079 0.000000 9 N 9.773378 11.989283 7.608861 0.000000 10 C 1.318526 1.356297 6.124544 10.821490 0.000000 11 C 2.202711 1.316014 5.755357 11.718486 2.080451 12 C 2.434902 3.585358 3.287474 9.919620 3.462243 13 C 3.212625 4.412424 2.960518 9.977617 4.228650 14 C 4.648254 5.820817 2.465672 10.013753 5.718325 15 C 5.700043 6.886225 3.136603 10.290202 6.731169 16 C 4.954245 6.458877 1.300604 8.866873 6.173875 17 C 6.426341 8.089239 2.300858 7.743880 7.684743 18 C 5.701522 7.599852 1.376120 6.844971 7.008466 19 C 8.845035 11.070697 6.467126 1.158867 9.948438 20 C 6.175036 8.263948 2.455389 5.378911 7.470336 21 C 7.143098 9.194728 3.725384 4.819616 8.395256 22 C 7.890882 10.021669 4.864666 3.500805 9.095993 23 C 7.788646 10.009639 5.071725 2.586678 8.964396 24 C 6.908307 9.160104 4.230999 3.503762 8.100967 25 C 6.047874 8.253883 2.852550 4.823023 7.313182 26 C 3.666689 4.168511 4.417994 11.335179 4.292097 27 C 4.046952 4.522005 5.181522 11.559970 4.496372 28 C 5.021869 4.951599 6.523579 12.887427 5.169341 29 C 5.617360 5.085153 7.186251 13.940725 5.637038 30 C 5.345951 4.762610 6.661578 13.763191 5.468627 31 C 4.422222 4.293346 5.338258 12.521770 4.818344 32 H 2.093362 2.143891 6.849349 10.830920 1.077111 33 H 3.225294 2.145101 6.092637 12.481312 3.138543 34 H 3.441179 5.353395 2.001060 8.161749 4.678462 35 H 5.075269 5.883976 3.315424 10.918078 6.020531 36 H 7.312450 8.950474 3.339673 7.700196 8.550516 37 H 7.507402 9.423914 4.067270 5.621162 8.739650 38 H 8.739404 10.821866 5.822287 3.478930 9.910467 39 H 7.118659 9.376217 4.866744 3.484938 8.244881 40 H 5.548809 7.730665 2.497075 5.636260 6.806116 41 H 3.979535 4.870716 4.937482 10.789136 4.540054 42 H 6.530796 5.772604 8.255027 14.950418 6.406846 43 H 6.101666 5.247180 7.413232 14.648381 6.134203 44 H 3.278208 3.907051 3.767489 10.646633 4.105194 45 H 2.596550 4.192450 2.685311 8.939470 3.798378 46 H 5.619704 7.053529 2.930211 9.537920 6.699494 47 H 6.658083 7.845086 3.443725 10.479584 7.723107 48 H 5.901782 6.797170 4.136766 11.234257 6.777472 11 12 13 14 15 11 C 0.000000 12 C 2.507493 0.000000 13 C 3.426941 1.547504 0.000000 14 C 4.698552 2.530397 1.561129 0.000000 15 C 5.861104 3.896547 2.548969 1.529006 0.000000 16 C 5.369040 2.891659 2.505610 1.499202 2.477742 17 C 7.061209 4.642958 4.775906 3.903956 4.685740 18 C 6.700552 4.260877 4.244030 3.657668 4.329554 19 C 10.726413 8.843483 8.896620 8.886682 9.195265 20 C 7.537185 5.240656 5.257458 4.914582 5.441778 21 C 8.495665 6.283433 6.501592 6.128406 6.734157 22 C 9.452853 7.360944 7.564906 7.320000 7.836868 23 C 9.557493 7.552611 7.597662 7.512107 7.872124 24 C 8.716410 6.711516 6.566828 6.564445 6.804965 25 C 7.673467 5.513208 5.313546 5.206445 5.503910 26 C 3.272108 2.526763 1.516911 2.515673 3.005898 27 C 3.979682 3.630198 2.524335 3.557449 3.574422 28 C 4.563799 4.767141 3.792832 4.698191 4.578836 29 C 4.595426 5.104092 4.332911 5.070867 5.084122 30 C 3.987308 4.385669 3.832032 4.403619 4.703262 31 C 3.276389 3.084967 2.547518 3.130451 3.707533 32 H 3.119892 4.447628 5.127866 6.640190 7.571824 33 H 1.077384 2.827669 3.677452 4.707321 5.882588 34 H 4.652844 2.617252 1.920180 2.505694 3.040658 35 H 4.650623 2.758513 2.158494 1.090114 2.155236 36 H 7.931889 5.585998 5.826709 4.937435 5.690521 37 H 8.646822 6.439110 6.792918 6.298283 7.021393 38 H 10.263958 8.222222 8.525318 8.251441 8.816782 39 H 9.039226 7.172742 6.907024 7.035365 7.137426 40 H 7.155753 5.029455 4.594322 4.575013 4.723075 41 H 4.471117 3.882941 2.718491 3.785192 3.665333 42 H 5.418769 6.151035 5.412202 6.114643 6.041171 43 H 4.457498 5.044655 4.676067 5.090825 5.453514 44 H 2.653066 1.086915 2.180420 2.667933 4.137288 45 H 3.279073 1.087603 2.157068 2.840149 4.205571 46 H 6.161886 4.167621 2.765953 2.155793 1.088097 47 H 6.755830 4.689157 3.499580 2.165697 1.088619 48 H 5.811349 4.236014 2.803076 2.164681 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.425409 0.000000 18 C 2.222775 1.367128 0.000000 19 C 7.717340 6.598695 5.686109 0.000000 20 C 3.586005 2.530527 1.466151 4.220048 0.000000 21 C 4.711685 3.019422 2.496238 3.709493 1.398137 22 C 5.962646 4.395017 3.763842 2.447143 2.416661 23 C 6.306150 5.195540 4.258304 1.427813 2.792237 24 C 5.521381 4.933850 3.752537 2.448201 2.416610 25 C 4.140991 3.756443 2.478203 3.711443 1.397559 26 C 3.835267 6.192561 5.728594 10.280586 6.745022 27 C 4.832323 7.195249 6.543433 10.566934 7.381753 28 C 6.074867 8.472256 7.887050 11.912199 8.757767 29 C 6.521072 8.908570 8.512577 12.927066 9.528911 30 C 5.824400 8.126215 7.909464 12.702168 9.051467 31 C 4.494983 6.773414 6.558170 11.442453 7.717280 32 H 7.039825 8.459075 7.685558 10.041008 7.979462 33 H 5.485212 7.208795 7.030519 11.452451 8.019824 34 H 2.503648 4.249306 3.238411 7.107525 3.831383 35 H 2.116673 4.255868 4.324773 9.777412 5.690271 36 H 3.480403 1.076056 2.205488 6.594705 2.930950 37 H 4.819565 2.726481 2.720140 4.572628 2.154180 38 H 6.850005 5.056388 4.635803 2.664716 3.396908 39 H 6.159555 5.870831 4.619178 2.667142 3.396641 40 H 3.755856 4.023306 2.673798 4.583905 2.142620 41 H 4.855592 7.116031 6.287208 9.838411 6.944578 42 H 7.578586 9.968323 9.584858 13.950854 10.597862 43 H 6.467112 8.670239 8.595822 13.570300 9.808510 44 H 3.050658 4.666878 4.602599 9.546720 5.747200 45 H 2.621852 3.920367 3.444855 7.860515 4.307029 46 H 2.745753 4.790406 4.148557 8.479581 5.022521 47 H 2.700170 4.528960 4.396952 9.376845 5.560222 48 H 3.427233 5.715104 5.378405 10.156604 6.479556 21 22 23 24 25 21 C 0.000000 22 C 1.381194 0.000000 23 C 2.404696 1.398172 0.000000 24 C 2.780672 2.419160 1.396986 0.000000 25 C 2.407823 2.781465 2.405197 1.382456 0.000000 26 C 8.010464 9.054329 9.017912 7.917456 6.705545 27 C 8.711356 9.629400 9.397462 8.181034 7.086223 28 C 10.088238 11.011403 10.762525 9.527814 8.452520 29 C 10.816251 11.836520 11.716782 10.542325 9.389604 30 C 10.267570 11.381456 11.422408 10.346370 9.112502 31 C 8.909770 10.042624 10.138062 9.111294 7.850407 32 H 8.859817 9.423022 9.178435 8.326385 7.691747 33 H 8.965877 10.018760 10.224564 9.407304 8.281565 34 H 5.161878 6.039036 5.864700 4.735504 3.559288 35 H 6.795800 8.059343 8.379485 7.516659 6.144851 36 H 2.916142 4.237656 5.263264 5.278214 4.283552 37 H 1.081002 2.127646 3.379901 3.861484 3.391662 38 H 2.141450 1.080256 2.149756 3.396616 3.861687 39 H 3.860971 3.396955 2.148863 1.080315 2.142152 40 H 3.384470 3.861223 3.385782 2.138433 1.079797 41 H 8.297474 9.103399 8.738234 7.465159 6.467997 42 H 11.891449 12.903210 12.758009 11.564087 10.430500 43 H 10.972657 12.136870 12.263512 11.238013 9.974244 44 H 6.688029 7.863575 8.214858 7.471912 6.225711 45 H 5.276179 6.330570 6.569915 5.821064 4.656940 46 H 6.378099 7.351728 7.219082 6.058851 4.838091 47 H 6.761568 7.902692 8.040248 7.066858 5.765451 48 H 7.788490 8.875655 8.857939 7.737322 6.466810 26 27 28 29 30 26 C 0.000000 27 C 1.390843 0.000000 28 C 2.398656 1.382612 0.000000 29 C 2.816027 2.424465 1.382412 0.000000 30 C 2.437074 2.783414 2.377692 1.387731 0.000000 31 C 1.389658 2.373258 2.711950 2.385199 1.380110 32 H 5.183494 5.182826 5.782358 6.348294 6.342702 33 H 3.340239 4.224860 4.646638 4.370501 3.508224 34 H 3.183016 3.590407 4.972397 5.854282 5.615973 35 H 2.705439 3.936474 4.874058 4.942966 4.030483 36 H 7.235968 8.264005 9.534047 9.935016 9.104296 37 H 8.304203 9.142914 10.501429 11.113283 10.441478 38 H 10.027496 10.649642 12.032243 12.824589 12.320967 39 H 8.147531 8.229555 9.529035 10.638371 10.582107 40 H 5.892437 6.152748 7.500104 8.492487 8.311950 41 H 2.140567 1.078112 2.142557 3.396468 3.861432 42 H 3.895370 3.394929 2.139103 1.079619 2.158967 43 H 3.399962 3.862727 3.372343 2.159775 1.079916 44 H 2.887011 4.182730 5.160534 5.220507 4.249728 45 H 3.444928 4.433608 5.670267 6.125476 5.453000 46 H 3.359183 3.616829 4.722792 5.487914 5.324352 47 H 3.998258 4.617604 5.529447 5.916084 5.449252 48 H 2.664537 3.043435 3.801000 4.218031 3.951747 31 32 33 34 35 31 C 0.000000 32 H 5.784927 0.000000 33 H 2.897889 4.150035 0.000000 34 H 4.418031 5.319475 5.200113 0.000000 35 H 2.795799 7.020206 4.412447 3.510863 0.000000 36 H 7.755274 9.303816 8.052709 5.284457 5.196719 37 H 9.066086 9.275691 9.017932 5.699311 6.814725 38 H 10.967982 10.217537 10.811880 7.063301 8.930255 39 H 9.418683 8.366556 9.793584 5.001657 8.048071 40 H 7.106830 7.202842 7.770110 2.753664 5.593352 41 H 3.357589 5.080159 4.917399 3.149792 4.415068 42 H 3.376613 7.039592 5.143387 6.903033 5.941015 43 H 2.128566 7.028481 3.755592 6.533559 4.520536 44 H 2.960267 5.149505 2.562769 3.526832 2.457737 45 H 4.132077 4.662042 3.720872 2.376759 3.251339 46 H 4.351159 7.430380 6.361096 2.581166 3.053565 47 H 4.501221 8.586115 6.690168 3.872758 2.513861 48 H 3.199961 7.619247 5.749623 3.675968 2.478449 36 37 38 39 40 36 H 0.000000 37 H 2.283527 0.000000 38 H 4.694987 2.453448 0.000000 39 H 6.291111 4.941749 4.287088 0.000000 40 H 4.752824 4.282705 4.941461 2.469766 0.000000 41 H 8.189368 8.841183 10.147768 7.409343 5.483205 42 H 10.990035 12.191786 13.895921 11.621784 9.513965 43 H 9.595161 11.060939 13.042084 11.528001 9.219980 44 H 5.530440 6.675785 8.660050 8.024357 5.823714 45 H 4.820598 5.442228 7.169106 6.360972 4.323191 46 H 5.807044 6.822090 8.376489 6.278664 3.953192 47 H 5.430800 6.959980 8.834547 7.472897 5.096816 48 H 6.718916 8.081142 9.867302 7.989638 5.618391 41 42 43 44 45 41 H 0.000000 42 H 4.275929 0.000000 43 H 4.940800 2.519933 0.000000 44 H 4.640669 6.229934 4.702389 0.000000 45 H 4.474394 7.182396 6.118840 1.768791 0.000000 46 H 3.382024 6.440491 6.187210 4.648653 4.319715 47 H 4.731608 6.820513 6.074859 4.775411 4.899776 48 H 3.324452 5.108102 4.707136 4.427836 4.770884 46 47 48 46 H 0.000000 47 H 1.770494 0.000000 48 H 1.767593 1.767883 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393420 0.0703520 0.0656438 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.7055224706 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.6656999244 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65150.chk" B after Tr= -0.000027 -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= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 3500 3285. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2320 1265. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54787844 A.U. after 4 cycles NFock= 4 Conv=0.81D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000280 0.000000518 -0.000000598 2 9 0.000000994 0.000001050 0.000000251 3 9 0.000001079 0.000000737 0.000000400 4 8 0.000000129 -0.000000044 0.000000100 5 7 0.000000582 0.000000219 0.000000686 6 7 0.000000866 -0.000000609 0.000000871 7 7 0.000001192 -0.000000227 0.000001197 8 7 -0.000000505 -0.000000055 -0.000000317 9 7 -0.000002055 -0.000002258 -0.000000480 10 6 0.000000995 -0.000000515 0.000001318 11 6 0.000001039 0.000000004 0.000000992 12 6 0.000000416 -0.000000068 0.000000334 13 6 0.000000295 0.000000636 0.000000087 14 6 0.000000180 0.000000581 -0.000000314 15 6 -0.000000028 0.000000864 -0.000000503 16 6 -0.000000262 0.000000365 -0.000000457 17 6 -0.000000545 0.000000037 -0.000000661 18 6 -0.000000755 -0.000000288 -0.000000422 19 6 -0.000001979 -0.000001998 -0.000000635 20 6 -0.000001042 -0.000000637 -0.000000567 21 6 -0.000001191 -0.000000901 -0.000000638 22 6 -0.000001402 -0.000001350 -0.000000612 23 6 -0.000001638 -0.000001412 -0.000000504 24 6 -0.000001449 -0.000001244 -0.000000473 25 6 -0.000001074 -0.000000928 -0.000000375 26 6 0.000000746 0.000000578 0.000000183 27 6 0.000000692 0.000000552 0.000000301 28 6 0.000000822 0.000000918 0.000000487 29 6 0.000001374 0.000001154 0.000000442 30 6 0.000001307 0.000001222 0.000000443 31 6 0.000000956 0.000000990 0.000000278 32 1 0.000001025 -0.000000813 0.000001418 33 1 0.000001387 0.000000429 0.000000948 34 1 -0.000000138 -0.000000135 -0.000000049 35 1 0.000000288 0.000000893 -0.000000261 36 1 -0.000000832 -0.000000063 -0.000000718 37 1 -0.000001212 -0.000000731 -0.000000611 38 1 -0.000001681 -0.000001501 -0.000000645 39 1 -0.000001441 -0.000001407 -0.000000405 40 1 -0.000000927 -0.000000668 -0.000000440 41 1 0.000000455 0.000000322 0.000000238 42 1 0.000001539 0.000001383 0.000000573 43 1 0.000001507 0.000001522 0.000000467 44 1 0.000000644 0.000000355 0.000000316 45 1 0.000000242 -0.000000119 0.000000275 46 1 -0.000000273 0.000000571 -0.000000591 47 1 -0.000000251 0.000001027 -0.000000835 48 1 0.000000208 0.000001044 -0.000000494 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002258 RMS 0.000000861 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 0.000000048 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= -2.18D-11 DEPred=-2.45D-11 R= 8.92D-01 Trust test= 8.92D-01 RLast= 1.54D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00173 0.00196 0.00310 0.00371 0.00691 Eigenvalues --- 0.00860 0.01142 0.01376 0.01700 0.01776 Eigenvalues --- 0.01839 0.01878 0.01945 0.02113 0.02127 Eigenvalues --- 0.02183 0.02194 0.02222 0.02231 0.02237 Eigenvalues --- 0.02247 0.02257 0.02267 0.02281 0.02296 Eigenvalues --- 0.02310 0.02319 0.02320 0.02335 0.02404 Eigenvalues --- 0.02503 0.02589 0.02658 0.03770 0.04565 Eigenvalues --- 0.04861 0.05001 0.05392 0.05463 0.05590 Eigenvalues --- 0.05706 0.06019 0.06601 0.06758 0.07133 Eigenvalues --- 0.07617 0.08081 0.08322 0.09526 0.12798 Eigenvalues --- 0.15292 0.15551 0.15887 0.15922 0.15996 Eigenvalues --- 0.16001 0.16001 0.16003 0.16006 0.16021 Eigenvalues --- 0.16031 0.16130 0.16233 0.16700 0.17182 Eigenvalues --- 0.19021 0.19625 0.20968 0.22059 0.22245 Eigenvalues --- 0.22712 0.23006 0.23139 0.23777 0.24111 Eigenvalues --- 0.24488 0.24647 0.24897 0.25001 0.25008 Eigenvalues --- 0.25607 0.25786 0.26023 0.26425 0.27438 Eigenvalues --- 0.29720 0.29863 0.30634 0.30965 0.32535 Eigenvalues --- 0.33769 0.34294 0.34803 0.34988 0.35047 Eigenvalues --- 0.35136 0.35329 0.35526 0.35894 0.35955 Eigenvalues --- 0.35992 0.36022 0.36034 0.36084 0.36179 Eigenvalues --- 0.36504 0.36575 0.36637 0.37341 0.38356 Eigenvalues --- 0.39233 0.41306 0.41933 0.42929 0.43212 Eigenvalues --- 0.43499 0.44250 0.46140 0.46472 0.47200 Eigenvalues --- 0.47266 0.47540 0.48007 0.48353 0.48635 Eigenvalues --- 0.48856 0.50051 0.51082 0.52332 0.52822 Eigenvalues --- 0.53079 0.53695 0.54955 0.56202 0.60955 Eigenvalues --- 0.64658 0.68365 1.29424 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 121 120 119 118 117 116 115 114 113 112 RFO step: Lambda=-4.93386992D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.44013 0.55987 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002964 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27545 -0.00000 0.00000 -0.00000 0.00000 3.27545 R2 3.23734 0.00000 0.00000 0.00000 0.00000 3.23734 R3 2.56532 -0.00000 -0.00000 -0.00000 -0.00000 2.56532 R4 2.53478 0.00000 0.00000 0.00000 0.00000 2.53478 R5 2.65006 0.00000 0.00000 0.00000 0.00000 2.65006 R6 1.83392 -0.00000 0.00000 -0.00000 0.00000 1.83392 R7 2.54774 0.00000 0.00000 0.00000 0.00000 2.54775 R8 2.54093 -0.00000 -0.00000 -0.00000 -0.00000 2.54093 R9 2.72097 0.00000 0.00000 0.00000 0.00000 2.72097 R10 2.49165 -0.00000 -0.00000 0.00000 -0.00000 2.49165 R11 2.56303 0.00000 -0.00000 0.00000 0.00000 2.56303 R12 2.48691 -0.00000 0.00000 -0.00000 0.00000 2.48691 R13 2.45779 0.00000 0.00000 0.00000 0.00000 2.45779 R14 2.60049 -0.00000 -0.00000 -0.00000 -0.00000 2.60049 R15 2.18994 0.00000 -0.00000 0.00000 -0.00000 2.18994 R16 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R17 2.03596 -0.00000 -0.00000 -0.00000 -0.00000 2.03596 R18 2.92436 -0.00000 -0.00000 -0.00000 -0.00000 2.92436 R19 2.05397 -0.00000 -0.00000 0.00000 0.00000 2.05397 R20 2.05527 -0.00000 0.00000 -0.00000 0.00000 2.05527 R21 2.95011 0.00000 0.00000 -0.00000 0.00000 2.95011 R22 2.86655 -0.00000 -0.00000 -0.00000 -0.00000 2.86655 R23 2.88940 -0.00000 -0.00000 -0.00000 -0.00000 2.88940 R24 2.83308 0.00000 -0.00000 -0.00000 -0.00000 2.83308 R25 2.06002 0.00000 -0.00000 -0.00000 -0.00000 2.06002 R26 2.05621 -0.00000 -0.00000 0.00000 -0.00000 2.05621 R27 2.05719 0.00000 0.00000 -0.00000 0.00000 2.05719 R28 2.05700 0.00000 0.00000 -0.00000 0.00000 2.05700 R29 2.58350 -0.00000 -0.00000 -0.00000 -0.00000 2.58350 R30 2.03345 0.00000 0.00000 0.00000 0.00000 2.03345 R31 2.77062 -0.00000 -0.00000 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0.00048 -0.00000 -0.00000 0.00000 -0.00000 0.00048 D98 -3.13370 0.00000 -0.00000 0.00000 -0.00000 -3.13370 D99 3.13957 -0.00000 -0.00000 0.00000 -0.00000 3.13956 D100 0.00539 0.00000 -0.00000 0.00000 -0.00000 0.00539 D101 3.13400 0.00000 0.00000 0.00000 0.00000 3.13400 D102 -0.01415 -0.00000 -0.00000 0.00000 -0.00000 -0.01415 D103 -0.00351 0.00000 -0.00000 0.00000 -0.00000 -0.00351 D104 3.13152 -0.00000 -0.00000 0.00000 -0.00000 3.13152 D105 0.03077 -0.00000 0.00000 0.00000 0.00000 0.03077 D106 -3.13430 -0.00000 -0.00000 -0.00000 -0.00000 -3.13430 D107 -3.11499 0.00000 0.00000 0.00000 0.00000 -3.11498 D108 0.00313 -0.00000 0.00000 -0.00000 0.00000 0.00313 D109 -3.14026 -0.00000 -0.00000 0.00000 -0.00000 -3.14026 D110 -0.00066 -0.00000 0.00000 0.00000 0.00000 -0.00066 D111 0.00795 0.00000 0.00000 0.00000 0.00000 0.00795 D112 -3.13564 0.00000 0.00000 0.00000 0.00000 -3.13564 D113 -3.13826 0.00000 0.00000 -0.00000 0.00000 -3.13826 D114 -0.00363 0.00000 0.00000 0.00000 0.00000 -0.00363 D115 0.00534 -0.00000 -0.00000 -0.00000 -0.00000 0.00534 D116 3.13996 -0.00000 -0.00000 0.00000 -0.00000 3.13996 D117 -0.00564 0.00000 0.00000 0.00000 0.00000 -0.00564 D118 3.13151 0.00000 -0.00000 -0.00000 -0.00000 3.13151 D119 -3.14016 0.00000 0.00000 -0.00000 0.00000 -3.14016 D120 -0.00302 0.00000 -0.00000 -0.00000 -0.00000 -0.00302 D121 3.11986 -0.00000 -0.00000 -0.00000 -0.00000 3.11986 D122 0.00151 -0.00000 -0.00000 0.00000 -0.00000 0.00151 D123 -0.01739 -0.00000 -0.00000 -0.00000 -0.00000 -0.01739 D124 -3.13574 0.00000 0.00000 0.00000 0.00000 -3.13574 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000187 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-2.717077D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901149 8.086285 6.690734 2 9 0 -1.728370 11.014381 3.034128 3 9 0 2.309235 9.219945 -0.088455 4 8 0 1.183025 8.321560 4.465791 5 7 0 1.082102 11.276535 4.991512 6 7 0 2.353299 11.065668 5.388070 7 7 0 2.189109 12.999840 4.228910 8 7 0 -0.473191 7.322537 6.508629 9 7 0 3.562757 4.012993 12.045126 10 6 0 2.973045 12.125791 4.907898 11 6 0 1.006464 12.426897 4.299481 12 6 0 0.044187 10.308588 5.234527 13 6 0 0.064050 9.132851 4.228538 14 6 0 -1.251567 8.307417 4.386443 15 6 0 -1.243534 7.077579 3.477986 16 6 0 -1.419508 7.883121 5.814510 17 6 0 -2.169788 7.365899 8.062213 18 6 0 -0.873569 7.026030 7.791394 19 6 0 2.812861 4.525973 11.325765 20 6 0 0.072006 6.389152 8.713280 21 6 0 -0.186728 6.321755 10.085615 22 6 0 0.705725 5.710489 10.944439 23 6 0 1.886739 5.156823 10.440906 24 6 0 2.159057 5.225005 9.072416 25 6 0 1.257278 5.835931 8.221094 26 6 0 0.181201 9.636755 2.802573 27 6 0 1.215631 9.197573 1.983111 28 6 0 1.303583 9.659260 0.682832 29 6 0 0.394441 10.553037 0.148337 30 6 0 -0.638784 11.002663 0.958324 31 6 0 -0.723226 10.538855 2.255420 32 1 0 4.028619 12.277119 5.059660 33 1 0 0.081379 12.794391 3.887266 34 1 0 1.035049 7.887699 5.321171 35 1 0 -2.084294 8.956772 4.115793 36 1 0 -2.728245 7.215778 8.969675 37 1 0 -1.085718 6.764852 10.490641 38 1 0 0.501053 5.664428 12.004127 39 1 0 3.072598 4.797666 8.685242 40 1 0 1.460722 5.884186 7.161734 41 1 0 1.945489 8.504568 2.369602 42 1 0 0.500682 10.889586 -0.871968 43 1 0 -1.373829 11.707988 0.599933 44 1 0 -0.910521 10.826673 5.195703 45 1 0 0.187956 9.910934 6.236566 46 1 0 -0.383980 6.452760 3.711918 47 1 0 -2.151513 6.493594 3.618076 48 1 0 -1.181185 7.376828 2.433268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829070 0.000000 3 F 8.625004 5.410432 0.000000 4 O 4.656845 4.216297 4.776672 0.000000 5 N 5.378786 3.434942 5.616181 3.003072 0.000000 6 N 6.179230 4.712080 5.779357 3.122542 1.348209 7 N 7.490950 4.551504 5.739484 4.791098 2.185591 8 N 2.551755 5.222771 7.406994 2.813234 4.511615 9 N 9.329700 12.578296 13.263011 9.037322 10.424306 10 C 7.348623 5.181655 5.817915 4.227505 2.074583 11 C 6.310978 3.328008 5.588895 4.112496 1.344604 12 C 3.966632 2.912362 5.886402 2.415820 1.439876 13 C 3.993759 2.859988 4.866710 1.402351 2.492778 14 C 2.842495 3.063290 5.791091 2.435926 3.824628 15 C 3.753255 3.991300 5.470959 2.900247 5.032948 16 C 1.733293 4.198893 7.108841 2.963857 4.295420 17 C 1.713126 6.227994 9.483277 5.008882 5.941133 18 C 2.539030 6.266515 8.776989 4.119176 5.452593 19 C 8.173692 11.466188 12.351981 8.007628 9.417451 20 C 3.976255 7.542338 9.512578 4.796846 6.225622 21 C 4.691147 8.609347 10.869270 6.120283 7.218702 22 C 6.062009 9.830010 11.688125 7.001313 8.158422 23 C 6.750512 10.111397 11.294021 6.797998 8.233724 24 C 6.282119 9.224418 9.995182 5.635804 7.377982 25 C 4.969770 7.914231 9.033647 4.504017 6.329380 26 C 5.198330 2.365994 3.613904 2.345141 2.879576 27 C 6.351736 3.615600 2.342618 2.632899 3.659288 28 C 7.499927 4.069113 1.341349 4.014318 4.607532 29 C 7.729730 3.612056 2.345132 4.923592 4.944964 30 C 6.817923 2.344418 3.600646 4.775942 4.393525 31 C 5.516381 1.357507 4.053282 3.665506 3.359997 32 H 8.261064 6.232192 6.229422 4.908822 3.112520 33 H 6.238683 2.677960 5.791923 4.642686 2.127133 34 H 4.172385 4.758486 5.715111 0.970468 3.405157 35 H 2.838189 2.351688 6.086712 3.346844 4.021722 36 H 2.445659 7.117573 10.556638 6.066775 6.843557 37 H 4.413759 8.606456 11.378509 6.623395 7.436070 38 H 6.758144 10.679569 12.733490 8.021967 9.000563 39 H 7.104839 9.676359 9.854797 5.813096 7.718902 40 H 4.908869 7.316169 8.025740 3.644999 5.825001 41 H 6.506692 4.498666 2.585754 2.238046 3.911988 42 H 8.753595 4.499093 2.583111 5.962552 5.904929 43 H 7.248951 2.555797 4.497688 5.740231 5.050120 44 H 3.702356 2.318732 6.393022 3.345339 2.052953 45 H 3.616376 3.891722 6.706950 2.579131 2.052930 46 H 4.228225 4.803661 5.417892 2.552693 5.201495 47 H 3.541164 4.577942 6.408559 3.896053 5.934569 48 H 4.646249 3.727229 4.683929 3.257784 5.184091 6 7 8 9 10 6 N 0.000000 7 N 2.260892 0.000000 8 N 4.822419 6.672085 0.000000 9 N 9.773402 11.989310 7.608860 0.000000 10 C 1.318526 1.356297 6.124551 10.821519 0.000000 11 C 2.202711 1.316014 5.755363 11.718507 2.080451 12 C 2.434902 3.585358 3.287479 9.919633 3.462243 13 C 3.212625 4.412423 2.960520 9.977622 4.228649 14 C 4.648255 5.820816 2.465671 10.013751 5.718325 15 C 5.700042 6.886225 3.136595 10.290190 6.731168 16 C 4.954244 6.458874 1.300605 8.866873 6.173874 17 C 6.426325 8.089221 2.300858 7.743878 7.684726 18 C 5.701519 7.599848 1.376120 6.844970 7.008463 19 C 8.845057 11.070720 6.467125 1.158867 9.948463 20 C 6.175041 8.263952 2.455389 5.378910 7.470341 21 C 7.143065 9.194695 3.725380 4.819616 8.395222 22 C 7.890860 10.021646 4.864663 3.500805 9.095969 23 C 7.788663 10.009657 5.071725 2.586678 8.964416 24 C 6.908363 9.160159 4.231002 3.503762 8.101027 25 C 6.047928 8.253935 2.852553 4.823023 7.313239 26 C 3.666688 4.168509 4.417996 11.335185 4.292096 27 C 4.046951 4.522002 5.181523 11.559974 4.496370 28 C 5.021868 4.951595 6.523580 12.887432 5.169338 29 C 5.617359 5.085150 7.186252 13.940731 5.637036 30 C 5.345950 4.762607 6.661579 13.763197 5.468625 31 C 4.422221 4.293344 5.338259 12.521776 4.818343 32 H 2.093362 2.143891 6.849357 10.830953 1.077111 33 H 3.225294 2.145101 6.092642 12.481331 3.138543 34 H 3.441184 5.353398 2.001062 8.161753 4.678466 35 H 5.075270 5.883976 3.315425 10.918079 6.020531 36 H 7.312431 8.950453 3.339673 7.700191 8.550496 37 H 7.507335 9.423844 4.067263 5.621163 8.739579 38 H 8.739360 10.821821 5.822283 3.478930 9.910420 39 H 7.118748 9.376305 4.866748 3.484937 8.244977 40 H 5.548904 7.730752 2.497082 5.636261 6.806212 41 H 3.979534 4.870713 4.937484 10.789140 4.540052 42 H 6.530795 5.772600 8.255028 14.950424 6.406843 43 H 6.101665 5.247178 7.413232 14.648388 6.134202 44 H 3.278208 3.907051 3.767492 10.646644 4.105195 45 H 2.596549 4.192450 2.685317 8.939483 3.798378 46 H 5.619706 7.053532 2.930198 9.537900 6.699497 47 H 6.658084 7.845084 3.443720 10.479572 7.723107 48 H 5.901778 6.797167 4.136758 11.234241 6.777468 11 12 13 14 15 11 C 0.000000 12 C 2.507492 0.000000 13 C 3.426940 1.547503 0.000000 14 C 4.698551 2.530397 1.561129 0.000000 15 C 5.861104 3.896547 2.548969 1.529006 0.000000 16 C 5.369036 2.891656 2.505609 1.499202 2.477743 17 C 7.061192 4.642943 4.775900 3.903956 4.685746 18 C 6.700548 4.260873 4.244028 3.657667 4.329552 19 C 10.726432 8.843494 8.896625 8.886681 9.195253 20 C 7.537188 5.240657 5.257458 4.914581 5.441772 21 C 8.495635 6.283408 6.501577 6.128401 6.734157 22 C 9.452832 7.360927 7.564895 7.319995 7.836865 23 C 9.557508 7.552620 7.597665 7.512106 7.872113 24 C 8.716457 6.711549 6.566847 6.564447 6.804947 25 C 7.673512 5.513242 5.313566 5.206448 5.503892 26 C 3.272107 2.526763 1.516911 2.515673 3.005900 27 C 3.979680 3.630198 2.524335 3.557449 3.574425 28 C 4.563797 4.767140 3.792832 4.698192 4.578838 29 C 4.595424 5.104092 4.332911 5.070867 5.084125 30 C 3.987307 4.385669 3.832032 4.403618 4.703265 31 C 3.276388 3.084967 2.547517 3.130451 3.707536 32 H 3.119893 4.447628 5.127865 6.640190 7.571823 33 H 1.077384 2.827669 3.677451 4.707320 5.882588 34 H 4.652847 2.617254 1.920180 2.505693 3.040652 35 H 4.650623 2.758514 2.158494 1.090114 2.155236 36 H 7.931868 5.585981 5.826703 4.937435 5.690529 37 H 8.646759 6.439060 6.792888 6.298273 7.021399 38 H 10.263917 8.222192 8.525299 8.251435 8.816783 39 H 9.039301 7.172794 6.907055 7.035370 7.137402 40 H 7.155830 5.029516 4.594361 4.575019 4.723048 41 H 4.471115 3.882941 2.718491 3.785193 3.665334 42 H 5.418767 6.151035 5.412202 6.114644 6.041174 43 H 4.457497 5.044655 4.676066 5.090824 5.453517 44 H 2.653066 1.086915 2.180419 2.667933 4.137288 45 H 3.279073 1.087603 2.157068 2.840149 4.205570 46 H 6.161889 4.167622 2.765956 2.155793 1.088097 47 H 6.755828 4.689157 3.499580 2.165697 1.088619 48 H 5.811347 4.236013 2.803073 2.164681 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.425409 0.000000 18 C 2.222775 1.367128 0.000000 19 C 7.717340 6.598693 5.686108 0.000000 20 C 3.586004 2.530526 1.466151 4.220048 0.000000 21 C 4.711682 3.019424 2.496237 3.709493 1.398137 22 C 5.962643 4.395018 3.763842 2.447143 2.416661 23 C 6.306149 5.195538 4.258303 1.427813 2.792236 24 C 5.521382 4.933846 3.752536 2.448201 2.416609 25 C 4.140993 3.756439 2.478202 3.711443 1.397559 26 C 3.835266 6.192557 5.728592 10.280591 6.745022 27 C 4.832324 7.195247 6.543432 10.566938 7.381753 28 C 6.074867 8.472253 7.887049 11.912203 8.757767 29 C 6.521071 8.908566 8.512576 12.927071 9.528911 30 C 5.824398 8.126209 7.909462 12.702173 9.051467 31 C 4.494981 6.773408 6.558168 11.442458 7.717279 32 H 7.039823 8.459058 7.685555 10.041037 7.979467 33 H 5.485208 7.208777 7.030515 11.452468 8.019826 34 H 2.503648 4.249302 3.238410 7.107529 3.831384 35 H 2.116673 4.255869 4.324773 9.777413 5.690271 36 H 3.480403 1.076056 2.205487 6.594700 2.930948 37 H 4.819559 2.726486 2.720139 4.572629 2.154179 38 H 6.850001 5.056390 4.635802 2.664716 3.396907 39 H 6.159558 5.870826 4.619178 2.667142 3.396641 40 H 3.755859 4.023300 2.673797 4.583905 2.142620 41 H 4.855594 7.116031 6.287208 9.838415 6.944579 42 H 7.578585 9.968319 9.584857 13.950859 10.597862 43 H 6.467109 8.670232 8.595819 13.570306 9.808510 44 H 3.050653 4.666861 4.602593 9.546730 5.747199 45 H 2.621849 3.920350 3.444850 7.860527 4.307030 46 H 2.745750 4.790408 4.148549 8.479562 5.022508 47 H 2.700174 4.528974 4.396956 9.376834 5.560221 48 H 3.427233 5.715110 5.378402 10.156588 6.479548 21 22 23 24 25 21 C 0.000000 22 C 1.381194 0.000000 23 C 2.404696 1.398172 0.000000 24 C 2.780672 2.419160 1.396986 0.000000 25 C 2.407824 2.781465 2.405197 1.382456 0.000000 26 C 8.010450 9.054318 9.017915 7.917474 6.705564 27 C 8.711343 9.629390 9.397465 8.181051 7.086240 28 C 10.088225 11.011393 10.762528 9.527831 8.452537 29 C 10.816237 11.836510 11.716785 10.542342 9.389621 30 C 10.267555 11.381445 11.422411 10.346388 9.112519 31 C 8.909754 10.042613 10.138066 9.111312 7.850425 32 H 8.859782 9.422997 9.178457 8.326451 7.691808 33 H 8.965848 10.018741 10.224577 9.407345 8.281605 34 H 5.161864 6.039026 5.864703 4.735522 3.559310 35 H 6.795796 8.059340 8.379485 7.516663 6.144856 36 H 2.916147 4.237657 5.263259 5.278206 4.283544 37 H 1.081002 2.127647 3.379901 3.861484 3.391662 38 H 2.141451 1.080256 2.149756 3.396617 3.861688 39 H 3.860971 3.396955 2.148863 1.080315 2.142152 40 H 3.384470 3.861223 3.385782 2.138434 1.079798 41 H 8.297462 9.103390 8.738237 7.465176 6.468015 42 H 11.891436 12.903200 12.758012 11.564103 10.430516 43 H 10.972642 12.136858 12.263516 11.238030 9.974261 44 H 6.688004 7.863558 8.214865 7.471941 6.225741 45 H 5.276151 6.330552 6.569925 5.821101 4.656979 46 H 6.378094 7.351719 7.219065 6.058825 4.838065 47 H 6.761580 7.902699 8.040240 7.066835 5.765428 48 H 7.788488 8.875649 8.857926 7.737302 6.466792 26 27 28 29 30 26 C 0.000000 27 C 1.390842 0.000000 28 C 2.398655 1.382612 0.000000 29 C 2.816027 2.424465 1.382412 0.000000 30 C 2.437074 2.783414 2.377692 1.387731 0.000000 31 C 1.389658 2.373258 2.711950 2.385199 1.380110 32 H 5.183493 5.182824 5.782355 6.348292 6.342701 33 H 3.340238 4.224859 4.646636 4.370499 3.508222 34 H 3.183017 3.590407 4.972396 5.854282 5.615973 35 H 2.705438 3.936473 4.874056 4.942964 4.030482 36 H 7.235963 8.264003 9.534045 9.935012 9.104290 37 H 8.304174 9.142888 10.501403 11.113256 10.441449 38 H 10.027477 10.649624 12.032226 12.824571 12.320948 39 H 8.147562 8.229585 9.529064 10.638400 10.582136 40 H 5.892473 6.152782 7.500136 8.492517 8.311980 41 H 2.140567 1.078112 2.142557 3.396468 3.861432 42 H 3.895370 3.394929 2.139103 1.079619 2.158967 43 H 3.399962 3.862728 3.372343 2.159775 1.079916 44 H 2.887011 4.182730 5.160534 5.220508 4.249729 45 H 3.444928 4.433607 5.670266 6.125476 5.453000 46 H 3.359191 3.616839 4.722803 5.487924 5.324361 47 H 3.998257 4.617604 5.529447 5.916083 5.449250 48 H 2.664536 3.043432 3.800999 4.218034 3.951751 31 32 33 34 35 31 C 0.000000 32 H 5.784925 0.000000 33 H 2.897888 4.150035 0.000000 34 H 4.418031 5.319479 5.200116 0.000000 35 H 2.795798 7.020207 4.412447 3.510863 0.000000 36 H 7.755267 9.303796 8.052689 5.284453 5.196720 37 H 9.066056 9.275618 9.017873 5.699286 6.814716 38 H 10.967963 10.217487 10.811843 7.063284 8.930250 39 H 9.418713 8.366662 9.793650 5.001688 8.048078 40 H 7.106862 7.202944 7.770178 2.753712 5.593360 41 H 3.357589 5.080156 4.917397 3.149792 4.415068 42 H 3.376613 7.039589 5.143385 6.903033 5.941013 43 H 2.128565 7.028479 3.755590 6.533559 4.520534 44 H 2.960268 5.149506 2.562770 3.526833 2.457738 45 H 4.132077 4.662042 3.720873 2.376761 3.251341 46 H 4.351166 7.430383 6.361100 2.581160 3.053565 47 H 4.501219 8.586115 6.690166 3.872757 2.513859 48 H 3.199965 7.619242 5.749624 3.675958 2.478452 36 37 38 39 40 36 H 0.000000 37 H 2.283543 0.000000 38 H 4.694992 2.453449 0.000000 39 H 6.291101 4.941749 4.287088 0.000000 40 H 4.752813 4.282704 4.941461 2.469767 0.000000 41 H 8.189367 8.841159 10.147752 7.409372 5.483240 42 H 10.990031 12.191759 13.895903 11.621812 9.513994 43 H 9.595154 11.060909 13.042064 11.528030 9.220009 44 H 5.530420 6.675736 8.660020 8.024403 5.823765 45 H 4.820579 5.442172 7.169073 6.361028 4.323259 46 H 5.807046 6.822091 8.376484 6.278632 3.953154 47 H 5.430818 6.960004 8.834562 7.472863 5.096776 48 H 6.718925 8.081145 9.867299 7.989614 5.618366 41 42 43 44 45 41 H 0.000000 42 H 4.275929 0.000000 43 H 4.940800 2.519933 0.000000 44 H 4.640669 6.229935 4.702390 0.000000 45 H 4.474393 7.182396 6.118840 1.768791 0.000000 46 H 3.382033 6.440502 6.187218 4.648653 4.319713 47 H 4.731610 6.820512 6.074857 4.775410 4.899777 48 H 3.324446 5.108105 4.707141 4.427837 4.770882 46 47 48 46 H 0.000000 47 H 1.770494 0.000000 48 H 1.767593 1.767883 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393424 0.0703519 0.0656439 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.7056381549 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.6658156042 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65150.chk" B after Tr= 0.000015 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= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2754 398. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3166 439. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54787844 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 -0.000000306 0.000000511 -0.000000551 2 9 0.000000982 0.000001055 0.000000249 3 9 0.000000995 0.000000767 0.000000466 4 8 0.000000103 0.000000009 0.000000100 5 7 0.000000806 -0.000000184 0.000000815 6 7 0.000000551 -0.000000437 0.000000824 7 7 0.000001445 -0.000000170 0.000001318 8 7 -0.000000461 0.000000001 -0.000000476 9 7 -0.000002153 -0.000002244 -0.000000574 10 6 0.000000937 -0.000000492 0.000001178 11 6 0.000001119 0.000000046 0.000000998 12 6 0.000000528 0.000000177 0.000000352 13 6 0.000000327 0.000000300 0.000000106 14 6 0.000000101 0.000000645 -0.000000303 15 6 -0.000000062 0.000000846 -0.000000547 16 6 -0.000000130 0.000000300 -0.000000344 17 6 -0.000000796 0.000000058 -0.000000617 18 6 -0.000000715 -0.000000198 -0.000000622 19 6 -0.000001800 -0.000001989 -0.000000461 20 6 -0.000001006 -0.000000693 -0.000000443 21 6 -0.000001273 -0.000000915 -0.000000541 22 6 -0.000001562 -0.000001320 -0.000000585 23 6 -0.000001572 -0.000001516 -0.000000485 24 6 -0.000001329 -0.000001264 -0.000000476 25 6 -0.000001071 -0.000000831 -0.000000543 26 6 0.000000670 0.000000637 0.000000248 27 6 0.000000709 0.000000551 0.000000282 28 6 0.000001034 0.000000825 0.000000370 29 6 0.000001295 0.000001189 0.000000465 30 6 0.000001289 0.000001260 0.000000407 31 6 0.000000956 0.000001009 0.000000292 32 1 0.000000969 -0.000000826 0.000001400 33 1 0.000001233 0.000000448 0.000000895 34 1 -0.000000137 -0.000000130 -0.000000055 35 1 0.000000308 0.000000902 -0.000000271 36 1 -0.000000845 -0.000000038 -0.000000758 37 1 -0.000001189 -0.000000800 -0.000000623 38 1 -0.000001700 -0.000001530 -0.000000610 39 1 -0.000001382 -0.000001398 -0.000000433 40 1 -0.000000907 -0.000000647 -0.000000422 41 1 0.000000462 0.000000294 0.000000243 42 1 0.000001542 0.000001386 0.000000555 43 1 0.000001522 0.000001519 0.000000462 44 1 0.000000586 0.000000372 0.000000329 45 1 0.000000218 -0.000000144 0.000000289 46 1 -0.000000247 0.000000571 -0.000000576 47 1 -0.000000222 0.000001031 -0.000000834 48 1 0.000000175 0.000001057 -0.000000496 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002244 RMS 0.000000860 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 0.000000028 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= -7.73D-12 DEPred=-2.72D-11 R= 2.85D-01 Trust test= 2.85D-01 RLast= 8.60D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00173 0.00196 0.00310 0.00371 0.00691 Eigenvalues --- 0.00860 0.01142 0.01376 0.01700 0.01776 Eigenvalues --- 0.01839 0.01878 0.01945 0.02113 0.02127 Eigenvalues --- 0.02183 0.02194 0.02222 0.02231 0.02237 Eigenvalues --- 0.02247 0.02257 0.02267 0.02281 0.02296 Eigenvalues --- 0.02310 0.02319 0.02320 0.02335 0.02404 Eigenvalues --- 0.02503 0.02589 0.02658 0.03770 0.04565 Eigenvalues --- 0.04861 0.05001 0.05392 0.05463 0.05590 Eigenvalues --- 0.05706 0.06019 0.06601 0.06758 0.07133 Eigenvalues --- 0.07617 0.08081 0.08322 0.09526 0.12798 Eigenvalues --- 0.15292 0.15551 0.15887 0.15922 0.15996 Eigenvalues --- 0.16001 0.16001 0.16003 0.16006 0.16021 Eigenvalues --- 0.16031 0.16130 0.16233 0.16700 0.17182 Eigenvalues --- 0.19021 0.19625 0.20968 0.22059 0.22245 Eigenvalues --- 0.22712 0.23006 0.23139 0.23777 0.24111 Eigenvalues --- 0.24488 0.24647 0.24897 0.25001 0.25008 Eigenvalues --- 0.25607 0.25786 0.26023 0.26425 0.27438 Eigenvalues --- 0.29720 0.29863 0.30634 0.30965 0.32535 Eigenvalues --- 0.33769 0.34294 0.34803 0.34988 0.35047 Eigenvalues --- 0.35136 0.35329 0.35526 0.35894 0.35955 Eigenvalues --- 0.35992 0.36022 0.36034 0.36084 0.36179 Eigenvalues --- 0.36504 0.36575 0.36637 0.37341 0.38356 Eigenvalues --- 0.39233 0.41306 0.41933 0.42929 0.43212 Eigenvalues --- 0.43499 0.44250 0.46140 0.46472 0.47200 Eigenvalues --- 0.47266 0.47540 0.48007 0.48353 0.48635 Eigenvalues --- 0.48856 0.50051 0.51082 0.52332 0.52822 Eigenvalues --- 0.53079 0.53695 0.54955 0.56202 0.60955 Eigenvalues --- 0.64658 0.68365 1.29424 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 122 121 120 119 118 117 116 115 114 113 RFO step: Lambda=-1.45674564D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72891031D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003508 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27545 0.00000 0.00000 0.00000 0.00000 3.27545 R2 3.23734 -0.00000 0.00000 -0.00000 -0.00000 3.23734 R3 2.56532 -0.00000 0.00000 0.00000 0.00000 2.56532 R4 2.53478 -0.00000 0.00000 -0.00000 -0.00000 2.53478 R5 2.65006 -0.00000 0.00000 -0.00000 -0.00000 2.65006 R6 1.83392 -0.00000 0.00000 -0.00000 -0.00000 1.83392 R7 2.54775 -0.00000 0.00000 -0.00000 -0.00000 2.54774 R8 2.54093 0.00000 0.00000 0.00000 0.00000 2.54093 R9 2.72097 -0.00000 0.00000 -0.00000 -0.00000 2.72097 R10 2.49165 -0.00000 0.00000 0.00000 0.00000 2.49165 R11 2.56303 -0.00000 0.00000 -0.00000 -0.00000 2.56303 R12 2.48691 0.00000 0.00000 0.00000 0.00000 2.48691 R13 2.45779 -0.00000 0.00000 -0.00000 -0.00000 2.45779 R14 2.60049 0.00000 0.00000 0.00000 0.00000 2.60049 R15 2.18994 -0.00000 0.00000 -0.00000 -0.00000 2.18994 R16 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R17 2.03596 0.00000 0.00000 0.00000 0.00000 2.03596 R18 2.92436 0.00000 0.00000 0.00000 0.00000 2.92436 R19 2.05397 0.00000 0.00000 0.00000 0.00000 2.05397 R20 2.05527 -0.00000 0.00000 -0.00000 -0.00000 2.05527 R21 2.95011 -0.00000 0.00000 -0.00000 -0.00000 2.95011 R22 2.86655 0.00000 0.00000 0.00000 0.00000 2.86655 R23 2.88940 -0.00000 0.00000 0.00000 0.00000 2.88940 R24 2.83308 0.00000 0.00000 0.00000 0.00000 2.83308 R25 2.06002 0.00000 0.00000 0.00000 0.00000 2.06002 R26 2.05621 -0.00000 0.00000 0.00000 0.00000 2.05621 R27 2.05719 -0.00000 0.00000 0.00000 0.00000 2.05719 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58350 0.00000 0.00000 0.00000 0.00000 2.58350 R30 2.03345 -0.00000 0.00000 -0.00000 -0.00000 2.03345 R31 2.77062 0.00000 0.00000 0.00000 0.00000 2.77062 R32 2.69817 0.00000 0.00000 0.00000 0.00000 2.69818 R33 2.64210 0.00000 0.00000 0.00000 0.00000 2.64210 R34 2.64100 0.00000 0.00000 0.00000 0.00000 2.64100 R35 2.61008 0.00000 0.00000 -0.00000 -0.00000 2.61008 R36 2.04280 -0.00000 0.00000 -0.00000 -0.00000 2.04280 R37 2.64216 0.00000 0.00000 0.00000 0.00000 2.64216 R38 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R39 2.63992 0.00000 0.00000 -0.00000 -0.00000 2.63992 R40 2.61246 0.00000 0.00000 0.00000 0.00000 2.61246 R41 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R42 2.04052 -0.00000 0.00000 -0.00000 -0.00000 2.04052 R43 2.62831 0.00000 0.00000 0.00000 0.00000 2.62831 R44 2.62607 0.00000 0.00000 -0.00000 -0.00000 2.62607 R45 2.61276 0.00000 0.00000 -0.00000 -0.00000 2.61276 R46 2.03734 0.00000 0.00000 0.00000 0.00000 2.03734 R47 2.61238 0.00000 0.00000 0.00000 0.00000 2.61238 R48 2.62243 0.00000 0.00000 -0.00000 -0.00000 2.62243 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60803 0.00000 0.00000 0.00000 0.00000 2.60803 R51 2.04075 -0.00000 0.00000 -0.00000 -0.00000 2.04074 A1 1.56128 0.00000 0.00000 -0.00000 -0.00000 1.56128 A2 1.86094 -0.00000 0.00000 -0.00000 -0.00000 1.86094 A3 1.91584 -0.00000 0.00000 -0.00000 -0.00000 1.91584 A4 2.12337 -0.00000 0.00000 0.00000 0.00000 2.12337 A5 2.24138 0.00000 0.00000 0.00000 0.00000 2.24138 A6 1.78269 0.00000 0.00000 0.00000 0.00000 1.78269 A7 1.78443 -0.00000 0.00000 -0.00000 -0.00000 1.78443 A8 1.95915 -0.00000 0.00000 0.00000 0.00000 1.95915 A9 2.01394 0.00000 0.00000 0.00000 0.00000 2.01394 A10 2.12032 -0.00000 0.00000 0.00000 0.00000 2.12032 A11 2.14890 -0.00000 0.00000 -0.00000 -0.00000 2.14890 A12 1.92785 -0.00000 0.00000 0.00000 0.00000 1.92785 A13 2.13772 0.00000 0.00000 -0.00000 -0.00000 2.13772 A14 2.21756 -0.00000 0.00000 0.00000 0.00000 2.21756 A15 1.97336 -0.00000 0.00000 -0.00000 -0.00000 1.97336 A16 1.88252 0.00000 0.00000 0.00000 0.00000 1.88252 A17 1.88178 0.00000 0.00000 0.00000 0.00000 1.88178 A18 1.92858 0.00000 0.00000 0.00000 0.00000 1.92858 A19 1.89594 0.00000 0.00000 0.00000 0.00000 1.89594 A20 1.90001 -0.00000 0.00000 -0.00000 -0.00000 1.90001 A21 1.91750 -0.00000 0.00000 0.00000 0.00000 1.91750 A22 1.92777 -0.00000 0.00000 0.00000 0.00000 1.92777 A23 1.86460 0.00000 0.00000 -0.00000 -0.00000 1.86460 A24 1.90196 0.00000 0.00000 0.00000 0.00000 1.90197 A25 1.93874 -0.00000 0.00000 -0.00000 -0.00000 1.93874 A26 1.91326 -0.00000 0.00000 -0.00000 -0.00000 1.91326 A27 1.93988 -0.00000 0.00000 0.00000 0.00000 1.93988 A28 1.91813 0.00000 0.00000 0.00000 0.00000 1.91813 A29 1.87935 0.00000 0.00000 -0.00000 -0.00000 1.87935 A30 1.91655 -0.00000 0.00000 -0.00000 -0.00000 1.91655 A31 1.91307 0.00000 0.00000 -0.00000 -0.00000 1.91307 A32 1.89601 -0.00000 0.00000 -0.00000 -0.00000 1.89601 A33 1.91589 0.00000 0.00000 -0.00000 -0.00000 1.91589 A34 1.92905 -0.00000 0.00000 0.00000 0.00000 1.92905 A35 1.92775 0.00000 0.00000 -0.00000 -0.00000 1.92775 A36 1.89987 0.00000 0.00000 0.00000 0.00000 1.89987 A37 1.89542 -0.00000 0.00000 0.00000 0.00000 1.89543 A38 1.89522 -0.00000 0.00000 -0.00000 -0.00000 1.89522 A39 1.98525 0.00000 0.00000 -0.00000 -0.00000 1.98525 A40 2.14614 -0.00000 0.00000 -0.00000 -0.00000 2.14614 A41 2.15178 -0.00000 0.00000 0.00000 0.00000 2.15178 A42 1.92914 -0.00000 0.00000 0.00000 0.00000 1.92914 A43 2.10859 0.00000 0.00000 -0.00000 -0.00000 2.10859 A44 2.24521 0.00000 0.00000 0.00000 0.00000 2.24521 A45 1.98991 0.00000 0.00000 -0.00000 -0.00000 1.98990 A46 2.08527 -0.00000 0.00000 -0.00000 -0.00000 2.08527 A47 2.20796 -0.00000 0.00000 0.00000 0.00000 2.20796 A48 2.11620 0.00000 0.00000 0.00000 0.00000 2.11620 A49 2.09149 -0.00000 0.00000 0.00000 0.00000 2.09149 A50 2.07549 0.00000 0.00000 -0.00000 -0.00000 2.07549 A51 2.10841 0.00000 0.00000 0.00000 0.00000 2.10841 A52 2.09659 -0.00000 0.00000 0.00000 0.00000 2.09659 A53 2.07806 0.00000 0.00000 -0.00000 -0.00000 2.07805 A54 2.09106 0.00000 0.00000 0.00000 0.00000 2.09106 A55 2.10181 -0.00000 0.00000 -0.00000 -0.00000 2.10181 A56 2.09028 -0.00000 0.00000 -0.00000 -0.00000 2.09028 A57 2.09400 0.00000 0.00000 0.00000 0.00000 2.09400 A58 2.09695 0.00000 0.00000 0.00000 0.00000 2.09695 A59 2.09222 -0.00000 0.00000 -0.00000 -0.00000 2.09222 A60 2.09169 -0.00000 0.00000 0.00000 0.00000 2.09169 A61 2.09049 0.00000 0.00000 0.00000 0.00000 2.09049 A62 2.10100 -0.00000 0.00000 -0.00000 -0.00000 2.10100 A63 2.10747 -0.00000 0.00000 0.00000 0.00000 2.10747 A64 2.08015 0.00000 0.00000 0.00000 0.00000 2.08015 A65 2.09555 0.00000 0.00000 -0.00000 -0.00000 2.09555 A66 2.10180 -0.00000 0.00000 -0.00000 -0.00000 2.10180 A67 2.13590 0.00000 0.00000 0.00000 0.00000 2.13590 A68 2.04547 -0.00000 0.00000 -0.00000 -0.00000 2.04547 A69 2.08975 0.00000 0.00000 0.00000 0.00000 2.08975 A70 2.08893 -0.00000 0.00000 -0.00000 -0.00000 2.08893 A71 2.10449 0.00000 0.00000 -0.00000 -0.00000 2.10449 A72 2.07042 0.00000 0.00000 0.00000 0.00000 2.07042 A73 2.07429 0.00000 0.00000 0.00000 0.00000 2.07429 A74 2.13847 -0.00000 0.00000 -0.00000 -0.00000 2.13847 A75 2.06400 0.00000 0.00000 0.00000 0.00000 2.06400 A76 2.09697 -0.00000 0.00000 -0.00000 -0.00000 2.09697 A77 2.12219 -0.00000 0.00000 -0.00000 -0.00000 2.12219 A78 2.07743 0.00000 0.00000 0.00000 0.00000 2.07743 A79 2.12314 -0.00000 0.00000 -0.00000 -0.00000 2.12314 A80 2.08261 -0.00000 0.00000 0.00000 0.00000 2.08261 A81 2.07537 0.00000 0.00000 0.00000 0.00000 2.07537 A82 2.05636 0.00000 0.00000 -0.00000 -0.00000 2.05636 A83 2.15123 -0.00000 0.00000 -0.00000 -0.00000 2.15123 A84 3.14006 -0.00000 0.00000 0.00000 0.00000 3.14006 A85 3.14322 -0.00000 0.00000 0.00000 0.00000 3.14322 D1 -0.00011 -0.00000 0.00000 -0.00000 -0.00000 -0.00011 D2 3.13485 -0.00000 0.00000 -0.00001 -0.00001 3.13485 D3 0.00582 0.00000 0.00000 0.00000 0.00000 0.00582 D4 -3.11403 0.00000 0.00000 -0.00000 -0.00000 -3.11403 D5 1.19292 0.00000 0.00000 -0.00000 -0.00000 1.19292 D6 -0.90578 -0.00000 0.00000 -0.00000 -0.00000 -0.90579 D7 -2.98556 0.00000 0.00000 -0.00000 -0.00000 -2.98557 D8 0.00637 -0.00000 0.00000 -0.00000 -0.00000 0.00637 D9 3.07665 -0.00000 0.00000 0.00000 0.00000 3.07666 D10 -0.00848 0.00000 0.00000 0.00000 0.00000 -0.00848 D11 -3.13962 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0.00000 0.00000 -0.00302 D121 3.11986 0.00000 0.00000 0.00000 0.00000 3.11986 D122 0.00151 0.00000 0.00000 0.00000 0.00000 0.00151 D123 -0.01739 0.00000 0.00000 0.00000 0.00000 -0.01739 D124 -3.13574 0.00000 0.00000 -0.00000 -0.00000 -3.13574 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000222 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-1.058244D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901161 8.086269 6.690731 2 9 0 -1.728362 11.014393 3.034134 3 9 0 2.309218 9.219926 -0.088463 4 8 0 1.183018 8.321552 4.465787 5 7 0 1.082119 11.276525 4.991510 6 7 0 2.353315 11.065648 5.388066 7 7 0 2.189139 12.999822 4.228906 8 7 0 -0.473194 7.322547 6.508633 9 7 0 3.562772 4.013024 12.045131 10 6 0 2.973069 12.125766 4.907893 11 6 0 1.006489 12.426888 4.299480 12 6 0 0.044196 10.308588 5.234527 13 6 0 0.064047 9.132850 4.228537 14 6 0 -1.251575 8.307425 4.386447 15 6 0 -1.243555 7.077590 3.477986 16 6 0 -1.419513 7.883125 5.814513 17 6 0 -2.169800 7.365881 8.062210 18 6 0 -0.873575 7.026027 7.791395 19 6 0 2.812872 4.525998 11.325770 20 6 0 0.072002 6.389154 8.713282 21 6 0 -0.186759 6.321702 10.085609 22 6 0 0.705699 5.710444 10.944433 23 6 0 1.886746 5.156840 10.440910 24 6 0 2.159091 5.225074 9.072427 25 6 0 1.257307 5.835993 8.221105 26 6 0 0.181197 9.636754 2.802572 27 6 0 1.215620 9.197563 1.983107 28 6 0 1.303573 9.659249 0.682828 29 6 0 0.394435 10.553033 0.148336 30 6 0 -0.638784 11.002668 0.958326 31 6 0 -0.723225 10.538861 2.255422 32 1 0 4.028644 12.277086 5.059653 33 1 0 0.081406 12.794390 3.887266 34 1 0 1.035043 7.887695 5.321170 35 1 0 -2.084298 8.956787 4.115803 36 1 0 -2.728260 7.215753 8.969668 37 1 0 -1.085776 6.764749 10.490630 38 1 0 0.501004 5.664341 12.004116 39 1 0 3.072657 4.797784 8.685260 40 1 0 1.460772 5.884288 7.161750 41 1 0 1.945475 8.504552 2.369596 42 1 0 0.500675 10.889582 -0.871970 43 1 0 -1.373824 11.707998 0.599938 44 1 0 -0.910508 10.826680 5.195705 45 1 0 0.187963 9.910932 6.236565 46 1 0 -0.384001 6.452767 3.711908 47 1 0 -2.151535 6.493608 3.618083 48 1 0 -1.181215 7.376841 2.433268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829086 0.000000 3 F 8.625004 5.410433 0.000000 4 O 4.656850 4.216297 4.776672 0.000000 5 N 5.378811 3.434943 5.616182 3.003071 0.000000 6 N 6.179252 4.712081 5.779360 3.122541 1.348208 7 N 7.490977 4.551508 5.739487 4.791096 2.185591 8 N 2.551755 5.222770 7.406993 2.813231 4.511608 9 N 9.329702 12.578288 13.263005 9.037317 10.424282 10 C 7.348648 5.181658 5.817919 4.227504 2.074583 11 C 6.311005 3.328010 5.588895 4.112494 1.344605 12 C 3.966656 2.912362 5.886402 2.415821 1.439876 13 C 3.993769 2.859989 4.866710 1.402351 2.492777 14 C 2.842494 3.063291 5.791090 2.435926 3.824628 15 C 3.753242 3.991298 5.470956 2.900249 5.032948 16 C 1.733293 4.198897 7.108840 2.963857 4.295423 17 C 1.713126 6.228005 9.483277 5.008887 5.941153 18 C 2.539031 6.266519 8.776988 4.119178 5.452598 19 C 8.173694 11.466181 12.351977 8.007623 9.417429 20 C 3.976256 7.542339 9.512577 4.796846 6.225618 21 C 4.691147 8.609366 10.869284 6.120301 7.218737 22 C 6.062009 9.830023 11.688136 7.001326 8.158446 23 C 6.750514 10.111393 11.294018 6.797994 8.233707 24 C 6.282122 9.224397 9.995163 5.635781 7.377927 25 C 4.969772 7.914210 9.033628 4.503991 6.329326 26 C 5.198338 2.365994 3.613904 2.345140 2.879576 27 C 6.351739 3.615600 2.342618 2.632899 3.659288 28 C 7.499930 4.069114 1.341349 4.014317 4.607533 29 C 7.729736 3.612056 2.345132 4.923591 4.944965 30 C 6.817932 2.344418 3.600646 4.775942 4.393526 31 C 5.516392 1.357507 4.053282 3.665505 3.359998 32 H 8.261087 6.232194 6.229427 4.908821 3.112520 33 H 6.238712 2.677963 5.791922 4.642685 2.127133 34 H 4.172389 4.758486 5.715111 0.970468 3.405152 35 H 2.838190 2.351689 6.086713 3.346844 4.021721 36 H 2.445658 7.117586 10.556639 6.066781 6.843581 37 H 4.413759 8.606493 11.378536 6.623428 7.436142 38 H 6.758144 10.679593 12.733510 8.021989 9.000608 39 H 7.104842 9.676324 9.854765 5.813057 7.718816 40 H 4.908873 7.316132 8.025705 3.644945 5.824907 41 H 6.506693 4.498666 2.585754 2.238045 3.911988 42 H 8.753600 4.499093 2.583111 5.962551 5.904930 43 H 7.248962 2.555797 4.497688 5.740231 5.050122 44 H 3.702386 2.318731 6.393021 3.345340 2.052953 45 H 3.616400 3.891722 6.706951 2.579132 2.052930 46 H 4.228216 4.803657 5.417880 2.552692 5.201493 47 H 3.541140 4.577944 6.408558 3.896052 5.934569 48 H 4.646234 3.727223 4.683931 3.257791 5.184092 6 7 8 9 10 6 N 0.000000 7 N 2.260892 0.000000 8 N 4.822409 6.672078 0.000000 9 N 9.773372 11.989277 7.608861 0.000000 10 C 1.318526 1.356297 6.124542 10.821483 0.000000 11 C 2.202711 1.316014 5.755356 11.718481 2.080451 12 C 2.434902 3.585358 3.287473 9.919618 3.462243 13 C 3.212625 4.412424 2.960517 9.977616 4.228649 14 C 4.648254 5.820817 2.465672 10.013753 5.718325 15 C 5.700042 6.886225 3.136604 10.290204 6.731168 16 C 4.954245 6.458878 1.300604 8.866874 6.173875 17 C 6.426343 8.089242 2.300858 7.743881 7.684745 18 C 5.701521 7.599853 1.376120 6.844971 7.008466 19 C 8.845029 11.070691 6.467126 1.158867 9.948431 20 C 6.175034 8.263947 2.455389 5.378911 7.470334 21 C 7.143102 9.194734 3.725384 4.819616 8.395261 22 C 7.890885 10.021672 4.864667 3.500805 9.095995 23 C 7.788641 10.009635 5.071725 2.586678 8.964391 24 C 6.908295 9.160092 4.230999 3.503762 8.100954 25 C 6.047862 8.253872 2.852549 4.823024 7.313170 26 C 3.666690 4.168511 4.417994 11.335178 4.292098 27 C 4.046953 4.522004 5.181522 11.559969 4.496372 28 C 5.021870 4.951598 6.523579 12.887426 5.169342 29 C 5.617362 5.085154 7.186251 13.940724 5.637040 30 C 5.345953 4.762611 6.661578 13.763190 5.468629 31 C 4.422223 4.293347 5.338258 12.521769 4.818346 32 H 2.093362 2.143891 6.849346 10.830911 1.077111 33 H 3.225294 2.145101 6.092637 12.481308 3.138543 34 H 3.441177 5.353393 2.001060 8.161748 4.678460 35 H 5.075269 5.883977 3.315424 10.918078 6.020531 36 H 7.312453 8.950479 3.339673 7.700196 8.550520 37 H 7.507412 9.423926 4.067271 5.621162 8.739661 38 H 8.739410 10.821874 5.822288 3.478930 9.910474 39 H 7.118642 9.376199 4.866743 3.484938 8.244862 40 H 5.548791 7.730648 2.497073 5.636260 6.806097 41 H 3.979536 4.870714 4.937482 10.789135 4.540054 42 H 6.530798 5.772605 8.255027 14.950417 6.406848 43 H 6.101668 5.247182 7.413232 14.648380 6.134206 44 H 3.278208 3.907051 3.767489 10.646632 4.105195 45 H 2.596549 4.192450 2.685310 8.939468 3.798378 46 H 5.619704 7.053528 2.930212 9.537922 6.699493 47 H 6.658083 7.845086 3.443726 10.479587 7.723107 48 H 5.901781 6.797169 4.136767 11.234259 6.777472 11 12 13 14 15 11 C 0.000000 12 C 2.507493 0.000000 13 C 3.426940 1.547503 0.000000 14 C 4.698552 2.530397 1.561129 0.000000 15 C 5.861104 3.896547 2.548969 1.529006 0.000000 16 C 5.369041 2.891660 2.505610 1.499202 2.477742 17 C 7.061214 4.642961 4.775907 3.903956 4.685739 18 C 6.700553 4.260878 4.244030 3.657668 4.329554 19 C 10.726409 8.843481 8.896619 8.886682 9.195267 20 C 7.537185 5.240656 5.257458 4.914583 5.441779 21 C 8.495671 6.283438 6.501595 6.128407 6.734156 22 C 9.452857 7.360947 7.564908 7.320001 7.836868 23 C 9.557490 7.552610 7.597661 7.512108 7.872126 24 C 8.716401 6.711510 6.566825 6.564445 6.804968 25 C 7.673458 5.513202 5.313542 5.206445 5.503912 26 C 3.272108 2.526763 1.516911 2.515673 3.005897 27 C 3.979681 3.630198 2.524335 3.557449 3.574422 28 C 4.563798 4.767141 3.792832 4.698191 4.578835 29 C 4.595426 5.104092 4.332911 5.070867 5.084121 30 C 3.987309 4.385669 3.832032 4.403619 4.703261 31 C 3.276390 3.084967 2.547518 3.130451 3.707533 32 H 3.119892 4.447628 5.127865 6.640190 7.571823 33 H 1.077384 2.827669 3.677451 4.707321 5.882588 34 H 4.652843 2.617252 1.920180 2.505694 3.040658 35 H 4.650624 2.758513 2.158494 1.090114 2.155236 36 H 7.931894 5.586002 5.826711 4.937434 5.690519 37 H 8.646834 6.439119 6.792923 6.298285 7.021392 38 H 10.263965 8.222228 8.525321 8.251442 8.816782 39 H 9.039212 7.172733 6.907019 7.035365 7.137430 40 H 7.155738 5.029444 4.594316 4.575012 4.723079 41 H 4.471115 3.882941 2.718491 3.785192 3.665332 42 H 5.418769 6.151035 5.412202 6.114643 6.041170 43 H 4.457500 5.044655 4.676067 5.090825 5.453514 44 H 2.653066 1.086915 2.180420 2.667934 4.137288 45 H 3.279073 1.087603 2.157068 2.840148 4.205571 46 H 6.161885 4.167622 2.765953 2.155793 1.088097 47 H 6.755830 4.689157 3.499580 2.165697 1.088619 48 H 5.811348 4.236014 2.803076 2.164681 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.425409 0.000000 18 C 2.222775 1.367128 0.000000 19 C 7.717340 6.598695 5.686110 0.000000 20 C 3.586005 2.530527 1.466151 4.220049 0.000000 21 C 4.711686 3.019421 2.496238 3.709493 1.398137 22 C 5.962646 4.395017 3.763843 2.447143 2.416661 23 C 6.306150 5.195540 4.258305 1.427813 2.792237 24 C 5.521381 4.933851 3.752537 2.448201 2.416610 25 C 4.140991 3.756443 2.478203 3.711444 1.397559 26 C 3.835267 6.192563 5.728594 10.280585 6.745022 27 C 4.832323 7.195249 6.543433 10.566933 7.381753 28 C 6.074867 8.472256 7.887050 11.912198 8.757767 29 C 6.521072 8.908571 8.512577 12.927065 9.528911 30 C 5.824400 8.126216 7.909464 12.702168 9.051467 31 C 4.494984 6.773416 6.558171 11.442452 7.717280 32 H 7.039824 8.459077 7.685557 10.041000 7.979459 33 H 5.485213 7.208800 7.030521 11.452448 8.019824 34 H 2.503648 4.249306 3.238411 7.107524 3.831383 35 H 2.116673 4.255868 4.324773 9.777412 5.690271 36 H 3.480403 1.076056 2.205488 6.594706 2.930950 37 H 4.819566 2.726480 2.720141 4.572628 2.154180 38 H 6.850005 5.056387 4.635803 2.664717 3.396908 39 H 6.159555 5.870832 4.619178 2.667142 3.396641 40 H 3.755855 4.023307 2.673798 4.583905 2.142620 41 H 4.855592 7.116032 6.287208 9.838411 6.944578 42 H 7.578586 9.968323 9.584859 13.950854 10.597862 43 H 6.467112 8.670240 8.595823 13.570299 9.808510 44 H 3.050660 4.666883 4.602601 9.546719 5.747201 45 H 2.621852 3.920371 3.444856 7.860513 4.307029 46 H 2.745753 4.790404 4.148557 8.479583 5.022521 47 H 2.700170 4.528958 4.396952 9.376848 5.560223 48 H 3.427233 5.715103 5.378405 10.156605 6.479556 21 22 23 24 25 21 C 0.000000 22 C 1.381194 0.000000 23 C 2.404696 1.398172 0.000000 24 C 2.780672 2.419160 1.396986 0.000000 25 C 2.407823 2.781465 2.405197 1.382456 0.000000 26 C 8.010467 9.054331 9.017911 7.917453 6.705542 27 C 8.711359 9.629402 9.397461 8.181031 7.086220 28 C 10.088240 11.011405 10.762524 9.527812 8.452517 29 C 10.816253 11.836522 11.716781 10.542322 9.389602 30 C 10.267572 11.381458 11.422407 10.346367 9.112499 31 C 8.909772 10.042626 10.138062 9.111291 7.850404 32 H 8.859822 9.423024 9.178428 8.326371 7.691734 33 H 8.965883 10.018764 10.224562 9.407296 8.281558 34 H 5.161880 6.039038 5.864700 4.735500 3.559285 35 H 6.795801 8.059343 8.379485 7.516659 6.144850 36 H 2.916141 4.237655 5.263264 5.278215 4.283553 37 H 1.081002 2.127646 3.379901 3.861484 3.391662 38 H 2.141450 1.080256 2.149756 3.396616 3.861687 39 H 3.860971 3.396955 2.148863 1.080315 2.142152 40 H 3.384470 3.861223 3.385782 2.138433 1.079797 41 H 8.297476 9.103401 8.738234 7.465156 6.467994 42 H 11.891452 12.903212 12.758008 11.564084 10.430497 43 H 10.972660 12.136872 12.263512 11.238010 9.974241 44 H 6.688034 7.863578 8.214858 7.471907 6.225707 45 H 5.276184 6.330574 6.569914 5.821058 4.656933 46 H 6.378098 7.351728 7.219084 6.058854 4.838094 47 H 6.761567 7.902692 8.040251 7.066863 5.765455 48 H 7.788490 8.875655 8.857941 7.737324 6.466812 26 27 28 29 30 26 C 0.000000 27 C 1.390843 0.000000 28 C 2.398656 1.382612 0.000000 29 C 2.816027 2.424465 1.382412 0.000000 30 C 2.437074 2.783414 2.377692 1.387731 0.000000 31 C 1.389658 2.373258 2.711950 2.385199 1.380110 32 H 5.183495 5.182827 5.782360 6.348297 6.342705 33 H 3.340238 4.224858 4.646636 4.370500 3.508223 34 H 3.183016 3.590407 4.972396 5.854282 5.615973 35 H 2.705439 3.936474 4.874058 4.942966 4.030484 36 H 7.235969 8.264006 9.534047 9.935017 9.104297 37 H 8.304208 9.142918 10.501433 11.113288 10.441483 38 H 10.027499 10.649645 12.032247 12.824593 12.320970 39 H 8.147526 8.229550 9.529030 10.638366 10.582102 40 H 5.892431 6.152742 7.500099 8.492481 8.311944 41 H 2.140567 1.078112 2.142557 3.396468 3.861432 42 H 3.895370 3.394929 2.139103 1.079619 2.158967 43 H 3.399962 3.862727 3.372343 2.159775 1.079916 44 H 2.887010 4.182729 5.160533 5.220507 4.249727 45 H 3.444928 4.433608 5.670267 6.125476 5.453000 46 H 3.359183 3.616829 4.722791 5.487913 5.324352 47 H 3.998257 4.617603 5.529446 5.916083 5.449251 48 H 2.664536 3.043434 3.800999 4.218030 3.951746 31 32 33 34 35 31 C 0.000000 32 H 5.784929 0.000000 33 H 2.897889 4.150035 0.000000 34 H 4.418031 5.319473 5.200112 0.000000 35 H 2.795800 7.020207 4.412449 3.510863 0.000000 36 H 7.755276 9.303819 8.052716 5.284458 5.196719 37 H 9.066091 9.275702 9.017944 5.699316 6.814727 38 H 10.967985 10.217543 10.811888 7.063304 8.930255 39 H 9.418678 8.366534 9.793572 5.001652 8.048070 40 H 7.106824 7.202822 7.770098 2.753656 5.593351 41 H 3.357589 5.080159 4.917397 3.149792 4.415068 42 H 3.376613 7.039595 5.143385 6.903033 5.941015 43 H 2.128566 7.028484 3.755591 6.533559 4.520536 44 H 2.960267 5.149505 2.562770 3.526832 2.457737 45 H 4.132077 4.662042 3.720873 2.376759 3.251338 46 H 4.351159 7.430380 6.361096 2.581168 3.053565 47 H 4.501220 8.586114 6.690168 3.872759 2.513861 48 H 3.199961 7.619247 5.749622 3.675969 2.478450 36 37 38 39 40 36 H 0.000000 37 H 2.283524 0.000000 38 H 4.694986 2.453448 0.000000 39 H 6.291113 4.941749 4.287088 0.000000 40 H 4.752826 4.282705 4.941461 2.469766 0.000000 41 H 8.189368 8.841187 10.147771 7.409337 5.483199 42 H 10.990035 12.191791 13.895925 11.621779 9.513959 43 H 9.595163 11.060944 13.042087 11.527996 9.219974 44 H 5.530444 6.675795 8.660056 8.024349 5.823705 45 H 4.820601 5.442237 7.169112 6.360963 4.323179 46 H 5.807041 6.822088 8.376488 6.278668 3.953197 47 H 5.430798 6.959976 8.834546 7.472904 5.096824 48 H 6.718915 8.081141 9.867301 7.989641 5.618395 41 42 43 44 45 41 H 0.000000 42 H 4.275929 0.000000 43 H 4.940800 2.519933 0.000000 44 H 4.640669 6.229934 4.702389 0.000000 45 H 4.474394 7.182397 6.118840 1.768791 0.000000 46 H 3.382024 6.440491 6.187210 4.648653 4.319715 47 H 4.731607 6.820512 6.074858 4.775412 4.899776 48 H 3.324451 5.108101 4.707135 4.427835 4.770884 46 47 48 46 H 0.000000 47 H 1.770494 0.000000 48 H 1.767593 1.767883 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393420 0.0703520 0.0656438 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.7055051785 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.6656826330 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65150.chk" B after Tr= -0.000018 -0.000012 0.000016 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 2.76D-15 for 3563 3314. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2789 837. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54787844 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 -0.000000288 0.000000530 -0.000000615 2 9 0.000000991 0.000001052 0.000000250 3 9 0.000001059 0.000000745 0.000000416 4 8 0.000000118 -0.000000035 0.000000097 5 7 0.000000635 0.000000201 0.000000653 6 7 0.000000851 -0.000000597 0.000000921 7 7 0.000001128 -0.000000228 0.000001201 8 7 -0.000000489 -0.000000072 -0.000000277 9 7 -0.000002037 -0.000002290 -0.000000464 10 6 0.000001009 -0.000000554 0.000001301 11 6 0.000001037 0.000000062 0.000000981 12 6 0.000000424 -0.000000034 0.000000330 13 6 0.000000308 0.000000560 0.000000091 14 6 0.000000163 0.000000606 -0.000000310 15 6 -0.000000047 0.000000854 -0.000000523 16 6 -0.000000289 0.000000386 -0.000000488 17 6 -0.000000530 0.000000025 -0.000000660 18 6 -0.000000729 -0.000000292 -0.000000409 19 6 -0.000002007 -0.000001936 -0.000000659 20 6 -0.000001048 -0.000000633 -0.000000592 21 6 -0.000001198 -0.000000902 -0.000000641 22 6 -0.000001406 -0.000001359 -0.000000596 23 6 -0.000001621 -0.000001441 -0.000000525 24 6 -0.000001441 -0.000001247 -0.000000463 25 6 -0.000001074 -0.000000915 -0.000000365 26 6 0.000000734 0.000000593 0.000000181 27 6 0.000000685 0.000000561 0.000000297 28 6 0.000000863 0.000000903 0.000000467 29 6 0.000001360 0.000001156 0.000000454 30 6 0.000001304 0.000001230 0.000000438 31 6 0.000000968 0.000000982 0.000000280 32 1 0.000001030 -0.000000816 0.000001417 33 1 0.000001395 0.000000416 0.000000960 34 1 -0.000000138 -0.000000134 -0.000000048 35 1 0.000000298 0.000000890 -0.000000261 36 1 -0.000000837 -0.000000059 -0.000000727 37 1 -0.000001210 -0.000000735 -0.000000605 38 1 -0.000001683 -0.000001499 -0.000000640 39 1 -0.000001444 -0.000001406 -0.000000405 40 1 -0.000000924 -0.000000672 -0.000000433 41 1 0.000000454 0.000000319 0.000000239 42 1 0.000001540 0.000001384 0.000000570 43 1 0.000001510 0.000001521 0.000000466 44 1 0.000000638 0.000000357 0.000000320 45 1 0.000000239 -0.000000121 0.000000287 46 1 -0.000000261 0.000000567 -0.000000586 47 1 -0.000000238 0.000001033 -0.000000835 48 1 0.000000202 0.000001045 -0.000000488 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002290 RMS 0.000000861 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000211 RMS 0.000000046 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= 1.50D-11 DEPred=-1.06D-11 R=-1.42D+00 Trust test=-1.42D+00 RLast= 9.96D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00173 0.00196 0.00310 0.00371 0.00691 Eigenvalues --- 0.00860 0.01142 0.01376 0.01700 0.01776 Eigenvalues --- 0.01839 0.01878 0.01945 0.02113 0.02127 Eigenvalues --- 0.02183 0.02194 0.02222 0.02231 0.02237 Eigenvalues --- 0.02247 0.02257 0.02267 0.02281 0.02296 Eigenvalues --- 0.02310 0.02319 0.02320 0.02335 0.02404 Eigenvalues --- 0.02503 0.02589 0.02658 0.03770 0.04565 Eigenvalues --- 0.04861 0.05001 0.05392 0.05463 0.05590 Eigenvalues --- 0.05706 0.06019 0.06601 0.06758 0.07133 Eigenvalues --- 0.07617 0.08081 0.08322 0.09526 0.12798 Eigenvalues --- 0.15292 0.15551 0.15887 0.15922 0.15996 Eigenvalues --- 0.16001 0.16001 0.16003 0.16006 0.16021 Eigenvalues --- 0.16031 0.16130 0.16233 0.16700 0.17182 Eigenvalues --- 0.19021 0.19625 0.20968 0.22059 0.22245 Eigenvalues --- 0.22712 0.23006 0.23139 0.23777 0.24111 Eigenvalues --- 0.24488 0.24647 0.24897 0.25001 0.25008 Eigenvalues --- 0.25607 0.25786 0.26023 0.26425 0.27438 Eigenvalues --- 0.29720 0.29863 0.30634 0.30965 0.32535 Eigenvalues --- 0.33769 0.34294 0.34803 0.34988 0.35047 Eigenvalues --- 0.35136 0.35329 0.35526 0.35894 0.35955 Eigenvalues --- 0.35992 0.36022 0.36034 0.36084 0.36179 Eigenvalues --- 0.36504 0.36575 0.36637 0.37341 0.38356 Eigenvalues --- 0.39233 0.41306 0.41933 0.42929 0.43212 Eigenvalues --- 0.43499 0.44250 0.46140 0.46472 0.47200 Eigenvalues --- 0.47266 0.47540 0.48007 0.48353 0.48635 Eigenvalues --- 0.48856 0.50051 0.51082 0.52332 0.52822 Eigenvalues --- 0.53079 0.53695 0.54955 0.56202 0.60955 Eigenvalues --- 0.64658 0.68365 1.29424 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 123 122 121 120 119 118 117 116 115 114 RFO step: Lambda=-4.17080902D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72891029D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006137 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27545 -0.00000 0.00000 -0.00000 -0.00000 3.27545 R2 3.23734 0.00000 0.00000 0.00000 0.00000 3.23734 R3 2.56532 -0.00000 0.00000 -0.00000 -0.00000 2.56532 R4 2.53478 0.00000 0.00000 0.00000 0.00000 2.53478 R5 2.65006 0.00000 0.00000 0.00000 0.00000 2.65006 R6 1.83392 -0.00000 0.00000 -0.00000 -0.00000 1.83392 R7 2.54774 0.00000 0.00000 0.00000 0.00000 2.54775 R8 2.54093 -0.00000 0.00000 -0.00000 -0.00000 2.54093 R9 2.72097 0.00000 0.00000 0.00000 0.00000 2.72097 R10 2.49165 -0.00000 0.00000 -0.00000 -0.00000 2.49165 R11 2.56303 0.00000 0.00000 0.00000 0.00000 2.56303 R12 2.48691 -0.00000 0.00000 0.00000 0.00000 2.48691 R13 2.45779 0.00000 0.00000 0.00000 0.00000 2.45779 R14 2.60049 -0.00000 0.00000 -0.00000 -0.00000 2.60049 R15 2.18994 0.00000 0.00000 0.00000 0.00000 2.18994 R16 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R17 2.03596 -0.00000 0.00000 -0.00000 -0.00000 2.03596 R18 2.92436 -0.00000 0.00000 -0.00000 -0.00000 2.92436 R19 2.05397 -0.00000 0.00000 0.00000 0.00000 2.05397 R20 2.05527 -0.00000 0.00000 0.00000 0.00000 2.05527 R21 2.95011 0.00000 0.00000 0.00000 0.00000 2.95011 R22 2.86655 -0.00000 0.00000 -0.00000 -0.00000 2.86655 R23 2.88940 -0.00000 0.00000 -0.00000 -0.00000 2.88940 R24 2.83308 0.00000 0.00000 -0.00000 -0.00000 2.83308 R25 2.06002 0.00000 0.00000 -0.00000 -0.00000 2.06002 R26 2.05621 -0.00000 0.00000 -0.00000 -0.00000 2.05621 R27 2.05719 0.00000 0.00000 0.00000 0.00000 2.05719 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58350 -0.00000 0.00000 -0.00000 -0.00000 2.58350 R30 2.03345 0.00000 0.00000 0.00000 0.00000 2.03345 R31 2.77062 -0.00000 0.00000 -0.00000 -0.00000 2.77062 R32 2.69818 -0.00000 0.00000 -0.00000 -0.00000 2.69817 R33 2.64210 -0.00000 0.00000 -0.00000 -0.00000 2.64210 R34 2.64100 -0.00000 0.00000 -0.00000 -0.00000 2.64100 R35 2.61008 -0.00000 0.00000 0.00000 0.00000 2.61008 R36 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 R37 2.64216 -0.00000 0.00000 -0.00000 -0.00000 2.64216 R38 2.04139 -0.00000 0.00000 -0.00000 -0.00000 2.04139 R39 2.63992 -0.00000 0.00000 0.00000 0.00000 2.63992 R40 2.61246 -0.00000 0.00000 -0.00000 -0.00000 2.61246 R41 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R42 2.04052 0.00000 0.00000 0.00000 0.00000 2.04052 R43 2.62831 -0.00000 0.00000 -0.00000 -0.00000 2.62831 R44 2.62607 -0.00000 0.00000 0.00000 0.00000 2.62607 R45 2.61276 -0.00000 0.00000 0.00000 0.00000 2.61276 R46 2.03734 -0.00000 0.00000 -0.00000 -0.00000 2.03734 R47 2.61238 -0.00000 0.00000 -0.00000 -0.00000 2.61238 R48 2.62243 -0.00000 0.00000 0.00000 0.00000 2.62243 R49 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60803 -0.00000 0.00000 -0.00000 -0.00000 2.60803 R51 2.04074 0.00000 0.00000 0.00000 0.00000 2.04075 A1 1.56128 -0.00000 0.00000 0.00000 0.00000 1.56128 A2 1.86094 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000388 0.000006 NO RMS Displacement 0.000061 0.000004 NO Predicted change in Energy=-3.273091D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901140 8.086297 6.690736 2 9 0 -1.728376 11.014371 3.034124 3 9 0 2.309247 9.219960 -0.088450 4 8 0 1.183030 8.321567 4.465794 5 7 0 1.082089 11.276542 4.991515 6 7 0 2.353288 11.065682 5.388074 7 7 0 2.189089 12.999852 4.228911 8 7 0 -0.473188 7.322530 6.508625 9 7 0 3.562746 4.012971 12.045122 10 6 0 2.973028 12.125808 4.907902 11 6 0 1.006446 12.426903 4.299482 12 6 0 0.044180 10.308589 5.234527 13 6 0 0.064052 9.132852 4.228538 14 6 0 -1.251562 8.307411 4.386440 15 6 0 -1.243517 7.077571 3.477986 16 6 0 -1.419504 7.883118 5.814507 17 6 0 -2.169780 7.365912 8.062216 18 6 0 -0.873564 7.026032 7.791394 19 6 0 2.812852 4.525954 11.325762 20 6 0 0.072008 6.389150 8.713279 21 6 0 -0.186705 6.321794 10.085619 22 6 0 0.705745 5.710523 10.944443 23 6 0 1.886734 5.156811 10.440904 24 6 0 2.159032 5.224952 9.072408 25 6 0 1.257256 5.835884 8.221086 26 6 0 0.181203 9.636757 2.802573 27 6 0 1.215638 9.197581 1.983114 28 6 0 1.303591 9.659268 0.682836 29 6 0 0.394444 10.553040 0.148338 30 6 0 -0.638785 11.002660 0.958323 31 6 0 -0.723227 10.538852 2.255418 32 1 0 4.028602 12.277143 5.059665 33 1 0 0.081360 12.794392 3.887265 34 1 0 1.035054 7.887703 5.321173 35 1 0 -2.084291 8.956761 4.115786 36 1 0 -2.728235 7.215795 8.969680 37 1 0 -1.085675 6.764931 10.490650 38 1 0 0.501089 5.664494 12.004136 39 1 0 3.072554 4.797579 8.685229 40 1 0 1.460683 5.884110 7.161721 41 1 0 1.945500 8.504581 2.369607 42 1 0 0.500686 10.889591 -0.871967 43 1 0 -1.373833 11.707981 0.599930 44 1 0 -0.910531 10.826668 5.195702 45 1 0 0.187950 9.910935 6.236566 46 1 0 -0.383964 6.452754 3.711928 47 1 0 -2.151497 6.493585 3.618069 48 1 0 -1.181158 7.376817 2.433268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829058 0.000000 3 F 8.625004 5.410432 0.000000 4 O 4.656841 4.216297 4.776673 0.000000 5 N 5.378767 3.434942 5.616180 3.003073 0.000000 6 N 6.179214 4.712080 5.779355 3.122543 1.348209 7 N 7.490930 4.551503 5.739479 4.791097 2.185591 8 N 2.551755 5.222772 7.406996 2.813236 4.511621 9 N 9.329698 12.578301 13.263015 9.037327 10.424323 10 C 7.348606 5.181654 5.817911 4.227505 2.074583 11 C 6.310958 3.328007 5.588893 4.112496 1.344604 12 C 3.966616 2.912362 5.886401 2.415820 1.439877 13 C 3.993753 2.859988 4.866710 1.402351 2.492778 14 C 2.842496 3.063289 5.791092 2.435926 3.824628 15 C 3.753266 3.991302 5.470962 2.900245 5.032948 16 C 1.733293 4.198890 7.108842 2.963858 4.295418 17 C 1.713126 6.227985 9.483277 5.008879 5.941119 18 C 2.539030 6.266511 8.776989 4.119176 5.452590 19 C 8.173691 11.466192 12.351985 8.007632 9.417466 20 C 3.976254 7.542337 9.512579 4.796847 6.225624 21 C 4.691147 8.609333 10.869260 6.120270 7.218675 22 C 6.062008 9.829999 11.688117 7.001303 8.158404 23 C 6.750510 10.111400 11.294024 6.798001 8.233736 24 C 6.282117 9.224433 9.995197 5.635822 7.378023 25 C 4.969768 7.914247 9.033661 4.504037 6.329421 26 C 5.198325 2.365994 3.613904 2.345141 2.879576 27 C 6.351733 3.615600 2.342618 2.632900 3.659288 28 C 7.499925 4.069113 1.341349 4.014318 4.607532 29 C 7.729726 3.612056 2.345131 4.923592 4.944964 30 C 6.817917 2.344418 3.600645 4.775942 4.393525 31 C 5.516374 1.357507 4.053282 3.665506 3.359997 32 H 8.261048 6.232191 6.229417 4.908822 3.112520 33 H 6.238663 2.677960 5.791922 4.642687 2.127134 34 H 4.172382 4.758486 5.715111 0.970468 3.405160 35 H 2.838189 2.351686 6.086711 3.346845 4.021723 36 H 2.445661 7.117564 10.556638 6.066772 6.843540 37 H 4.413759 8.606427 11.378489 6.623370 7.436015 38 H 6.758144 10.679551 12.733476 8.021951 9.000528 39 H 7.104836 9.676385 9.854823 5.813126 7.718966 40 H 4.908866 7.316197 8.025767 3.645040 5.825071 41 H 6.506692 4.498666 2.585754 2.238046 3.911987 42 H 8.753591 4.499093 2.583111 5.962552 5.904928 43 H 7.248943 2.555797 4.497688 5.740231 5.050120 44 H 3.702335 2.318733 6.393023 3.345339 2.052953 45 H 3.616359 3.891723 6.706949 2.579130 2.052930 46 H 4.228231 4.803666 5.417904 2.552695 5.201499 47 H 3.541183 4.577939 6.408560 3.896053 5.934569 48 H 4.646260 3.727234 4.683926 3.257776 5.184089 6 7 8 9 10 6 N 0.000000 7 N 2.260892 0.000000 8 N 4.822426 6.672091 0.000000 9 N 9.773424 11.989334 7.608860 0.000000 10 C 1.318526 1.356297 6.124558 10.821544 0.000000 11 C 2.202711 1.316015 5.755367 11.718526 2.080452 12 C 2.434902 3.585358 3.287483 9.919643 3.462243 13 C 3.212625 4.412422 2.960523 9.977627 4.228648 14 C 4.648255 5.820815 2.465670 10.013750 5.718325 15 C 5.700042 6.886224 3.136588 10.290178 6.731167 16 C 4.954243 6.458871 1.300605 8.866872 6.173872 17 C 6.426312 8.089205 2.300859 7.743876 7.684712 18 C 5.701516 7.599845 1.376120 6.844969 7.008460 19 C 8.845077 11.070742 6.467125 1.158867 9.948486 20 C 6.175045 8.263956 2.455389 5.378909 7.470345 21 C 7.143036 9.194666 3.725377 4.819616 8.395192 22 C 7.890840 10.021626 4.864661 3.500805 9.095949 23 C 7.788679 10.009673 5.071724 2.586678 8.964433 24 C 6.908413 9.160209 4.231004 3.503762 8.101081 25 C 6.047977 8.253981 2.852556 4.823023 7.313290 26 C 3.666687 4.168507 4.417997 11.335189 4.292094 27 C 4.046950 4.521998 5.181525 11.559979 4.496367 28 C 5.021866 4.951591 6.523582 12.887437 5.169335 29 C 5.617357 5.085146 7.186253 13.940736 5.637033 30 C 5.345949 4.762604 6.661579 13.763203 5.468623 31 C 4.422221 4.293342 5.338260 12.521781 4.818341 32 H 2.093362 2.143891 6.849364 10.830982 1.077111 33 H 3.225295 2.145101 6.092646 12.481348 3.138543 34 H 3.441187 5.353401 2.001065 8.161757 4.678469 35 H 5.075271 5.883975 3.315425 10.918080 6.020531 36 H 7.312414 8.950434 3.339673 7.700186 8.550478 37 H 7.507277 9.423783 4.067256 5.621164 8.739517 38 H 8.739322 10.821781 5.822280 3.478930 9.910379 39 H 7.118827 9.376383 4.866752 3.484936 8.245062 40 H 5.548987 7.730830 2.497088 5.636261 6.806298 41 H 3.979532 4.870709 4.937486 10.789144 4.540049 42 H 6.530793 5.772596 8.255029 14.950429 6.406840 43 H 6.101664 5.247175 7.413233 14.648393 6.134200 44 H 3.278208 3.907052 3.767495 10.646653 4.105195 45 H 2.596550 4.192451 2.685323 8.939494 3.798378 46 H 5.619709 7.053535 2.930186 9.537882 6.699500 47 H 6.658084 7.845082 3.443717 10.479563 7.723106 48 H 5.901773 6.797163 4.136751 11.234226 6.777463 11 12 13 14 15 11 C 0.000000 12 C 2.507492 0.000000 13 C 3.426939 1.547503 0.000000 14 C 4.698550 2.530397 1.561129 0.000000 15 C 5.861104 3.896546 2.548969 1.529006 0.000000 16 C 5.369033 2.891653 2.505608 1.499202 2.477742 17 C 7.061176 4.642930 4.775895 3.903957 4.685752 18 C 6.700544 4.260868 4.244026 3.657666 4.329550 19 C 10.726449 8.843504 8.896629 8.886679 9.195242 20 C 7.537190 5.240658 5.257459 4.914580 5.441766 21 C 8.495607 6.283386 6.501564 6.128396 6.734157 22 C 9.452813 7.360911 7.564885 7.319992 7.836863 23 C 9.557521 7.552628 7.597669 7.512104 7.872103 24 C 8.716499 6.711579 6.566864 6.564449 6.804931 25 C 7.673552 5.513273 5.313585 5.206450 5.503876 26 C 3.272106 2.526763 1.516911 2.515673 3.005901 27 C 3.979678 3.630198 2.524335 3.557450 3.574427 28 C 4.563795 4.767140 3.792832 4.698192 4.578841 29 C 4.595422 5.104092 4.332911 5.070867 5.084128 30 C 3.987305 4.385670 3.832032 4.403618 4.703268 31 C 3.276386 3.084968 2.547517 3.130451 3.707538 32 H 3.119893 4.447628 5.127864 6.640190 7.571822 33 H 1.077384 2.827670 3.677450 4.707319 5.882589 34 H 4.652849 2.617256 1.920181 2.505692 3.040647 35 H 4.650622 2.758516 2.158495 1.090113 2.155236 36 H 7.931849 5.585967 5.826698 4.937436 5.690535 37 H 8.646702 6.439015 6.792862 6.298265 7.021403 38 H 10.263881 8.222165 8.525283 8.251430 8.816784 39 H 9.039367 7.172840 6.907082 7.035374 7.137382 40 H 7.155899 5.029570 4.594396 4.575024 4.723023 41 H 4.471113 3.882941 2.718491 3.785194 3.665336 42 H 5.418765 6.151035 5.412202 6.114644 6.041178 43 H 4.457495 5.044655 4.676066 5.090823 5.453520 44 H 2.653066 1.086915 2.180419 2.667932 4.137288 45 H 3.279074 1.087603 2.157068 2.840149 4.205569 46 H 6.161892 4.167623 2.765959 2.155793 1.088097 47 H 6.755826 4.689156 3.499580 2.165697 1.088619 48 H 5.811346 4.236011 2.803070 2.164681 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.425410 0.000000 18 C 2.222774 1.367128 0.000000 19 C 7.717339 6.598690 5.686107 0.000000 20 C 3.586004 2.530526 1.466151 4.220047 0.000000 21 C 4.711679 3.019425 2.496237 3.709493 1.398137 22 C 5.962641 4.395018 3.763841 2.447143 2.416661 23 C 6.306148 5.195536 4.258302 1.427813 2.792235 24 C 5.521383 4.933843 3.752535 2.448201 2.416609 25 C 4.140994 3.756435 2.478202 3.711443 1.397559 26 C 3.835266 6.192553 5.728591 10.280595 6.745022 27 C 4.832324 7.195245 6.543432 10.566942 7.381754 28 C 6.074867 8.472252 7.887048 11.912207 8.757768 29 C 6.521071 8.908563 8.512575 12.927075 9.528912 30 C 5.824396 8.126204 7.909459 12.702178 9.051467 31 C 4.494980 6.773402 6.558165 11.442462 7.717279 32 H 7.039822 8.459045 7.685553 10.041063 7.979473 33 H 5.485205 7.208762 7.030510 11.452483 8.019827 34 H 2.503648 4.249300 3.238409 7.107533 3.831384 35 H 2.116673 4.255869 4.324773 9.777414 5.690272 36 H 3.480404 1.076056 2.205487 6.594696 2.930945 37 H 4.819553 2.726491 2.720137 4.572629 2.154179 38 H 6.849998 5.056392 4.635802 2.664716 3.396907 39 H 6.159560 5.870822 4.619177 2.667141 3.396640 40 H 3.755862 4.023294 2.673796 4.583905 2.142620 41 H 4.855595 7.116031 6.287209 9.838419 6.944580 42 H 7.578585 9.968316 9.584856 13.950863 10.597862 43 H 6.467107 8.670226 8.595816 13.570310 9.808509 44 H 3.050649 4.666845 4.602587 9.546738 5.747199 45 H 2.621847 3.920336 3.444846 7.860538 4.307031 46 H 2.745747 4.790408 4.148542 8.479544 5.022496 47 H 2.700177 4.528988 4.396959 9.376826 5.560220 48 H 3.427234 5.715116 5.378399 10.156574 6.479541 21 22 23 24 25 21 C 0.000000 22 C 1.381194 0.000000 23 C 2.404696 1.398172 0.000000 24 C 2.780672 2.419160 1.396986 0.000000 25 C 2.407824 2.781466 2.405197 1.382456 0.000000 26 C 8.010437 9.054308 9.017918 7.917490 6.705580 27 C 8.711332 9.629381 9.397468 8.181067 7.086257 28 C 10.088214 11.011385 10.762531 9.527846 8.452552 29 C 10.816225 11.836501 11.716788 10.542357 9.389636 30 C 10.267542 11.381435 11.422414 10.346403 9.112534 31 C 8.909741 10.042603 10.138069 9.111328 7.850441 32 H 8.859751 9.422976 9.178477 8.326511 7.691862 33 H 8.965823 10.018723 10.224588 9.407382 8.281641 34 H 5.161852 6.039017 5.864706 4.735539 3.559330 35 H 6.795792 8.059337 8.379486 7.516667 6.144860 36 H 2.916150 4.237658 5.263255 5.278198 4.283537 37 H 1.081002 2.127648 3.379902 3.861484 3.391662 38 H 2.141451 1.080256 2.149756 3.396617 3.861688 39 H 3.860971 3.396955 2.148863 1.080315 2.142152 40 H 3.384470 3.861224 3.385783 2.138435 1.079798 41 H 8.297451 9.103381 8.738240 7.465192 6.468031 42 H 11.891424 12.903191 12.758015 11.564118 10.430530 43 H 10.972629 12.136848 12.263519 11.238046 9.974275 44 H 6.687982 7.863543 8.214871 7.471966 6.225766 45 H 5.276126 6.330535 6.569933 5.821133 4.657013 46 H 6.378088 7.351710 7.219048 6.058801 4.838041 47 H 6.761592 7.902706 8.040233 7.066817 5.765409 48 H 7.788485 8.875643 8.857913 7.737284 6.466775 26 27 28 29 30 26 C 0.000000 27 C 1.390842 0.000000 28 C 2.398655 1.382612 0.000000 29 C 2.816027 2.424465 1.382412 0.000000 30 C 2.437074 2.783414 2.377692 1.387731 0.000000 31 C 1.389658 2.373258 2.711950 2.385199 1.380110 32 H 5.183491 5.182821 5.782351 6.348288 6.342698 33 H 3.340237 4.224858 4.646635 4.370498 3.508221 34 H 3.183017 3.590407 4.972396 5.854282 5.615973 35 H 2.705437 3.936473 4.874055 4.942963 4.030480 36 H 7.235959 8.264001 9.534043 9.935009 9.104284 37 H 8.304149 9.142865 10.501381 11.113232 10.441423 38 H 10.027461 10.649609 12.032210 12.824555 12.320930 39 H 8.147589 8.229611 9.529090 10.638426 10.582162 40 H 5.892504 6.152813 7.500164 8.492545 8.312008 41 H 2.140567 1.078112 2.142557 3.396468 3.861432 42 H 3.895370 3.394929 2.139103 1.079619 2.158967 43 H 3.399962 3.862728 3.372343 2.159775 1.079916 44 H 2.887012 4.182731 5.160535 5.220509 4.249730 45 H 3.444928 4.433607 5.670266 6.125476 5.453000 46 H 3.359199 3.616850 4.722815 5.487936 5.324371 47 H 3.998257 4.617604 5.529447 5.916082 5.449248 48 H 2.664535 3.043428 3.800997 4.218035 3.951756 31 32 33 34 35 31 C 0.000000 32 H 5.784924 0.000000 33 H 2.897887 4.150035 0.000000 34 H 4.418031 5.319483 5.200118 0.000000 35 H 2.795796 7.020207 4.412446 3.510863 0.000000 36 H 7.755261 9.303778 8.052671 5.284450 5.196721 37 H 9.066029 9.275553 9.017819 5.699263 6.814708 38 H 10.967945 10.217443 10.811809 7.063270 8.930245 39 H 9.418739 8.366757 9.793709 5.001715 8.048084 40 H 7.106891 7.203035 7.770238 2.753755 5.593367 41 H 3.357589 5.080153 4.917396 3.149792 4.415068 42 H 3.376613 7.039585 5.143383 6.903033 5.941012 43 H 2.128565 7.028477 3.755589 6.533559 4.520532 44 H 2.960269 5.149506 2.562771 3.526834 2.457740 45 H 4.132077 4.662043 3.720874 2.376762 3.251344 46 H 4.351174 7.430386 6.361104 2.581155 3.053566 47 H 4.501217 8.586114 6.690164 3.872755 2.513856 48 H 3.199968 7.619236 5.749625 3.675948 2.478455 36 37 38 39 40 36 H 0.000000 37 H 2.283557 0.000000 38 H 4.694996 2.453451 0.000000 39 H 6.291092 4.941749 4.287088 0.000000 40 H 4.752803 4.282704 4.941461 2.469768 0.000000 41 H 8.189367 8.841138 10.147737 7.409399 5.483272 42 H 10.990028 12.191736 13.895887 11.621838 9.514020 43 H 9.595147 11.060882 13.042047 11.528056 9.220036 44 H 5.530403 6.675691 8.659993 8.024443 5.823810 45 H 4.820563 5.442122 7.169043 6.361078 4.323319 46 H 5.807047 6.822091 8.376479 6.278603 3.953119 47 H 5.430834 6.960026 8.834576 7.472835 5.096742 48 H 6.718933 8.081146 9.867296 7.989591 5.618342 41 42 43 44 45 41 H 0.000000 42 H 4.275929 0.000000 43 H 4.940800 2.519934 0.000000 44 H 4.640669 6.229936 4.702391 0.000000 45 H 4.474392 7.182396 6.118840 1.768792 0.000000 46 H 3.382044 6.440514 6.187227 4.648654 4.319710 47 H 4.731611 6.820511 6.074854 4.775409 4.899777 48 H 3.324439 5.108107 4.707147 4.427838 4.770879 46 47 48 46 H 0.000000 47 H 1.770494 0.000000 48 H 1.767592 1.767883 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393428 0.0703517 0.0656439 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.7057592893 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.6659367338 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65150.chk" B after Tr= 0.000031 0.000021 -0.000028 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= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2814 1486. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 1305 831. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54787844 A.U. after 5 cycles NFock= 5 Conv=0.30D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000284 0.000000528 -0.000000600 2 9 0.000000962 0.000001061 0.000000256 3 9 0.000000955 0.000000784 0.000000500 4 8 0.000000066 0.000000084 0.000000033 5 7 0.000000808 -0.000000302 0.000000743 6 7 0.000000488 -0.000000408 0.000000924 7 7 0.000001253 -0.000000118 0.000001388 8 7 -0.000000382 -0.000000062 -0.000000387 9 7 -0.000002121 -0.000002350 -0.000000537 10 6 0.000000991 -0.000000543 0.000001089 11 6 0.000001319 0.000000210 0.000000918 12 6 0.000000480 0.000000280 0.000000394 13 6 0.000000383 0.000000099 0.000000101 14 6 0.000000061 0.000000699 -0.000000249 15 6 -0.000000089 0.000000785 -0.000000652 16 6 -0.000000270 0.000000397 -0.000000428 17 6 -0.000000689 -0.000000005 -0.000000636 18 6 -0.000000703 -0.000000193 -0.000000501 19 6 -0.000001719 -0.000001877 -0.000000369 20 6 -0.000001025 -0.000000664 -0.000000563 21 6 -0.000001284 -0.000000907 -0.000000578 22 6 -0.000001722 -0.000001258 -0.000000496 23 6 -0.000001551 -0.000001594 -0.000000589 24 6 -0.000001285 -0.000001276 -0.000000585 25 6 -0.000001131 -0.000000768 -0.000000498 26 6 0.000000615 0.000000700 0.000000251 27 6 0.000000658 0.000000601 0.000000279 28 6 0.000001162 0.000000764 0.000000332 29 6 0.000001229 0.000001203 0.000000501 30 6 0.000001273 0.000001287 0.000000391 31 6 0.000001058 0.000000945 0.000000307 32 1 0.000000956 -0.000000833 0.000001393 33 1 0.000001255 0.000000373 0.000000931 34 1 -0.000000130 -0.000000166 0.000000003 35 1 0.000000336 0.000000902 -0.000000269 36 1 -0.000000880 0.000000002 -0.000000802 37 1 -0.000001167 -0.000000830 -0.000000599 38 1 -0.000001700 -0.000001526 -0.000000576 39 1 -0.000001368 -0.000001416 -0.000000443 40 1 -0.000000887 -0.000000669 -0.000000406 41 1 0.000000471 0.000000273 0.000000238 42 1 0.000001542 0.000001389 0.000000543 43 1 0.000001534 0.000001511 0.000000451 44 1 0.000000612 0.000000365 0.000000351 45 1 0.000000207 -0.000000154 0.000000302 46 1 -0.000000222 0.000000574 -0.000000556 47 1 -0.000000199 0.000001034 -0.000000826 48 1 0.000000137 0.000001070 -0.000000471 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002350 RMS 0.000000861 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 0.000000039 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= 2.73D-11 DEPred=-3.27D-11 R=-8.34D-01 Trust test=-8.34D-01 RLast= 1.77D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00173 0.00196 0.00310 0.00371 0.00691 Eigenvalues --- 0.00860 0.01142 0.01376 0.01700 0.01776 Eigenvalues --- 0.01839 0.01878 0.01945 0.02113 0.02127 Eigenvalues --- 0.02183 0.02194 0.02222 0.02231 0.02237 Eigenvalues --- 0.02247 0.02257 0.02267 0.02281 0.02296 Eigenvalues --- 0.02310 0.02319 0.02320 0.02335 0.02404 Eigenvalues --- 0.02503 0.02589 0.02658 0.03770 0.04565 Eigenvalues --- 0.04861 0.05001 0.05392 0.05463 0.05590 Eigenvalues --- 0.05706 0.06019 0.06601 0.06758 0.07133 Eigenvalues --- 0.07617 0.08081 0.08322 0.09526 0.12798 Eigenvalues --- 0.15292 0.15551 0.15887 0.15922 0.15996 Eigenvalues --- 0.16001 0.16001 0.16003 0.16006 0.16021 Eigenvalues --- 0.16031 0.16130 0.16233 0.16700 0.17182 Eigenvalues --- 0.19021 0.19625 0.20968 0.22059 0.22245 Eigenvalues --- 0.22712 0.23006 0.23139 0.23777 0.24111 Eigenvalues --- 0.24488 0.24647 0.24897 0.25001 0.25008 Eigenvalues --- 0.25607 0.25786 0.26023 0.26425 0.27438 Eigenvalues --- 0.29720 0.29863 0.30634 0.30965 0.32535 Eigenvalues --- 0.33769 0.34294 0.34803 0.34988 0.35047 Eigenvalues --- 0.35136 0.35329 0.35526 0.35894 0.35955 Eigenvalues --- 0.35992 0.36022 0.36034 0.36084 0.36179 Eigenvalues --- 0.36504 0.36575 0.36637 0.37341 0.38356 Eigenvalues --- 0.39233 0.41306 0.41933 0.42929 0.43212 Eigenvalues --- 0.43499 0.44250 0.46140 0.46472 0.47200 Eigenvalues --- 0.47266 0.47540 0.48007 0.48353 0.48635 Eigenvalues --- 0.48856 0.50051 0.51082 0.52332 0.52822 Eigenvalues --- 0.53079 0.53695 0.54955 0.56202 0.60955 Eigenvalues --- 0.64658 0.68365 1.29424 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 124 123 122 121 120 119 118 117 116 115 RFO step: Lambda=-2.32195650D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72891032D-03 Quartic linear search produced a step of -0.77062. Iteration 1 RMS(Cart)= 0.00004705 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27545 -0.00000 0.00000 -0.00000 -0.00000 3.27545 R2 3.23734 -0.00000 -0.00000 0.00000 -0.00000 3.23734 R3 2.56532 0.00000 0.00000 0.00000 0.00000 2.56532 R4 2.53478 -0.00000 -0.00000 0.00000 -0.00000 2.53478 R5 2.65006 -0.00000 -0.00000 -0.00000 -0.00000 2.65006 R6 1.83392 0.00000 0.00000 -0.00000 -0.00000 1.83392 R7 2.54775 -0.00000 -0.00000 0.00000 -0.00000 2.54775 R8 2.54093 0.00000 0.00000 -0.00000 0.00000 2.54093 R9 2.72097 -0.00000 -0.00000 0.00000 -0.00000 2.72097 R10 2.49165 0.00000 0.00000 0.00000 0.00000 2.49165 R11 2.56303 -0.00000 -0.00000 0.00000 0.00000 2.56303 R12 2.48691 -0.00000 -0.00000 -0.00000 -0.00000 2.48691 R13 2.45779 0.00000 -0.00000 0.00000 -0.00000 2.45779 R14 2.60049 0.00000 0.00000 -0.00000 0.00000 2.60049 R15 2.18994 0.00000 -0.00000 0.00000 0.00000 2.18994 R16 2.03545 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0.00000 2.64100 R35 2.61008 0.00000 -0.00000 -0.00000 -0.00000 2.61008 R36 2.04280 -0.00000 -0.00000 0.00000 -0.00000 2.04280 R37 2.64216 0.00000 0.00000 -0.00000 0.00000 2.64216 R38 2.04139 0.00000 0.00000 -0.00000 0.00000 2.04139 R39 2.63992 0.00000 -0.00000 -0.00000 -0.00000 2.63992 R40 2.61246 0.00000 0.00000 -0.00000 0.00000 2.61246 R41 2.04150 0.00000 0.00000 -0.00000 0.00000 2.04150 R42 2.04052 -0.00000 -0.00000 -0.00000 -0.00000 2.04052 R43 2.62831 0.00000 0.00000 -0.00000 0.00000 2.62831 R44 2.62607 -0.00000 -0.00000 -0.00000 -0.00000 2.62607 R45 2.61276 0.00000 -0.00000 -0.00000 -0.00000 2.61276 R46 2.03734 0.00000 0.00000 -0.00000 0.00000 2.03734 R47 2.61238 0.00000 0.00000 -0.00000 0.00000 2.61238 R48 2.62243 -0.00000 -0.00000 -0.00000 -0.00000 2.62243 R49 2.04018 0.00000 0.00000 -0.00000 0.00000 2.04018 R50 2.60803 0.00000 0.00000 -0.00000 0.00000 2.60803 R51 2.04075 -0.00000 -0.00000 0.00000 -0.00000 2.04075 A1 1.56128 0.00000 -0.00000 0.00000 -0.00000 1.56128 A2 1.86094 0.00000 -0.00000 0.00000 -0.00000 1.86094 A3 1.91584 -0.00000 -0.00000 0.00000 0.00000 1.91584 A4 2.12337 0.00000 0.00000 0.00000 0.00000 2.12337 A5 2.24138 0.00000 0.00000 -0.00000 -0.00000 2.24138 A6 1.78269 0.00000 0.00000 -0.00000 0.00000 1.78269 A7 1.78443 -0.00000 -0.00000 0.00000 -0.00000 1.78443 A8 1.95915 -0.00000 0.00000 0.00000 0.00000 1.95915 A9 2.01394 0.00000 0.00000 -0.00000 -0.00000 2.01394 A10 2.12032 -0.00000 0.00000 -0.00000 0.00000 2.12032 A11 2.14890 -0.00000 -0.00000 0.00000 0.00000 2.14890 A12 1.92785 0.00000 0.00000 -0.00000 -0.00000 1.92785 A13 2.13772 -0.00000 -0.00000 0.00000 -0.00000 2.13772 A14 2.21756 0.00000 0.00000 -0.00000 0.00000 2.21756 A15 1.97336 -0.00000 -0.00000 0.00000 -0.00000 1.97336 A16 1.88252 0.00000 0.00000 -0.00000 -0.00000 1.88252 A17 1.88178 0.00000 0.00000 0.00000 0.00000 1.88178 A18 1.92858 0.00000 0.00000 -0.00000 -0.00000 1.92858 A19 1.89594 -0.00000 0.00000 0.00000 0.00000 1.89594 A20 1.90001 -0.00000 -0.00000 -0.00000 -0.00000 1.90001 A21 1.91750 -0.00000 0.00000 0.00000 0.00000 1.91750 A22 1.92777 -0.00000 0.00000 0.00000 0.00000 1.92777 A23 1.86460 0.00000 -0.00000 0.00000 -0.00000 1.86460 A24 1.90196 0.00000 0.00000 -0.00000 -0.00000 1.90196 A25 1.93875 -0.00000 -0.00000 0.00000 -0.00000 1.93874 A26 1.91326 -0.00000 -0.00000 0.00000 0.00000 1.91326 A27 1.93988 -0.00000 0.00000 0.00000 0.00000 1.93988 A28 1.91813 0.00000 0.00000 -0.00000 0.00000 1.91813 A29 1.87935 0.00000 -0.00000 -0.00000 -0.00000 1.87935 A30 1.91655 0.00000 -0.00000 0.00000 -0.00000 1.91655 A31 1.91307 -0.00000 -0.00000 0.00000 -0.00000 1.91307 A32 1.89601 -0.00000 -0.00000 -0.00000 -0.00000 1.89601 A33 1.91590 -0.00000 -0.00000 0.00000 -0.00000 1.91589 A34 1.92905 0.00000 0.00000 -0.00000 0.00000 1.92905 A35 1.92775 -0.00000 -0.00000 0.00000 -0.00000 1.92775 A36 1.89987 0.00000 0.00000 -0.00000 0.00000 1.89987 A37 1.89542 0.00000 0.00000 -0.00000 0.00000 1.89542 A38 1.89522 0.00000 -0.00000 0.00000 -0.00000 1.89522 A39 1.98525 0.00000 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2.09400 A58 2.09695 0.00000 0.00000 0.00000 0.00000 2.09695 A59 2.09223 -0.00000 -0.00000 -0.00000 -0.00000 2.09222 A60 2.09169 -0.00000 0.00000 0.00000 0.00000 2.09169 A61 2.09049 0.00000 0.00000 -0.00000 0.00000 2.09049 A62 2.10100 0.00000 -0.00000 0.00000 -0.00000 2.10100 A63 2.10747 0.00000 0.00000 0.00000 0.00000 2.10747 A64 2.08015 0.00000 0.00000 -0.00000 0.00000 2.08015 A65 2.09555 -0.00000 -0.00000 -0.00000 -0.00000 2.09555 A66 2.10181 -0.00000 -0.00000 0.00000 -0.00000 2.10180 A67 2.13590 0.00000 0.00000 -0.00000 0.00000 2.13590 A68 2.04547 -0.00000 -0.00000 0.00000 -0.00000 2.04547 A69 2.08975 0.00000 0.00000 -0.00000 0.00000 2.08975 A70 2.08893 -0.00000 -0.00000 -0.00000 -0.00000 2.08893 A71 2.10449 -0.00000 -0.00000 0.00000 -0.00000 2.10449 A72 2.07042 0.00000 0.00000 -0.00000 0.00000 2.07042 A73 2.07429 0.00000 0.00000 -0.00000 0.00000 2.07429 A74 2.13847 -0.00000 -0.00000 0.00000 -0.00000 2.13847 A75 2.06400 0.00000 0.00000 -0.00000 0.00000 2.06400 A76 2.09697 -0.00000 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0.00000 0.00000 0.00000 0.00539 D101 3.13400 -0.00000 -0.00000 0.00000 0.00000 3.13400 D102 -0.01415 0.00000 0.00000 0.00000 0.00000 -0.01415 D103 -0.00351 -0.00000 0.00000 -0.00000 0.00000 -0.00351 D104 3.13152 0.00000 0.00000 -0.00000 0.00000 3.13152 D105 0.03077 0.00000 -0.00000 -0.00000 -0.00000 0.03077 D106 -3.13430 0.00000 0.00000 -0.00000 -0.00000 -3.13430 D107 -3.11498 -0.00000 -0.00000 0.00000 -0.00000 -3.11498 D108 0.00313 0.00000 -0.00000 0.00000 -0.00000 0.00313 D109 -3.14026 0.00000 0.00000 -0.00000 -0.00000 -3.14026 D110 -0.00066 -0.00000 -0.00000 -0.00000 -0.00000 -0.00066 D111 0.00795 -0.00000 -0.00000 0.00000 -0.00000 0.00795 D112 -3.13564 -0.00000 -0.00000 0.00000 -0.00000 -3.13564 D113 -3.13826 -0.00000 -0.00000 0.00000 0.00000 -3.13826 D114 -0.00363 -0.00000 -0.00000 0.00000 -0.00000 -0.00363 D115 0.00533 0.00000 0.00000 -0.00000 0.00000 0.00534 D116 3.13996 0.00000 0.00000 -0.00000 0.00000 3.13996 D117 -0.00564 -0.00000 -0.00000 0.00000 -0.00000 -0.00564 D118 3.13151 -0.00000 0.00000 -0.00000 0.00000 3.13151 D119 -3.14016 -0.00000 -0.00000 0.00000 -0.00000 -3.14016 D120 -0.00302 0.00000 0.00000 0.00000 0.00000 -0.00302 D121 3.11986 0.00000 0.00000 -0.00000 0.00000 3.11986 D122 0.00151 0.00000 0.00000 -0.00000 0.00000 0.00151 D123 -0.01739 0.00000 0.00000 -0.00000 0.00000 -0.01739 D124 -3.13574 -0.00000 -0.00000 0.00000 -0.00000 -3.13574 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000297 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-1.391398D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901154 8.086280 6.690735 2 9 0 -1.728365 11.014387 3.034131 3 9 0 2.309228 9.219934 -0.088459 4 8 0 1.183021 8.321554 4.465789 5 7 0 1.082110 11.276530 4.991510 6 7 0 2.353308 11.065658 5.388065 7 7 0 2.189122 12.999832 4.228906 8 7 0 -0.473193 7.322542 6.508632 9 7 0 3.562765 4.013007 12.045127 10 6 0 2.973057 12.125779 4.907892 11 6 0 1.006475 12.426893 4.299480 12 6 0 0.044192 10.308587 5.234526 13 6 0 0.064049 9.132850 4.228538 14 6 0 -1.251571 8.307422 4.386446 15 6 0 -1.243547 7.077585 3.477987 16 6 0 -1.419511 7.883124 5.814512 17 6 0 -2.169793 7.365894 8.062214 18 6 0 -0.873572 7.026030 7.791396 19 6 0 2.812866 4.525984 11.325767 20 6 0 0.072004 6.389153 8.713282 21 6 0 -0.186747 6.321722 10.085611 22 6 0 0.705709 5.710460 10.944435 23 6 0 1.886743 5.156831 10.440908 24 6 0 2.159077 5.225046 9.072422 25 6 0 1.257296 5.835969 8.221101 26 6 0 0.181199 9.636753 2.802572 27 6 0 1.215626 9.197567 1.983110 28 6 0 1.303579 9.659253 0.682830 29 6 0 0.394439 10.553034 0.148337 30 6 0 -0.638782 11.002664 0.958325 31 6 0 -0.723224 10.538857 2.255421 32 1 0 4.028632 12.277104 5.059652 33 1 0 0.081390 12.794391 3.887267 34 1 0 1.035046 7.887696 5.321171 35 1 0 -2.084296 8.956781 4.115799 36 1 0 -2.728251 7.215772 8.969674 37 1 0 -1.085753 6.764788 10.490635 38 1 0 0.501022 5.664372 12.004120 39 1 0 3.072633 4.797736 8.685252 40 1 0 1.460752 5.884249 7.161744 41 1 0 1.945482 8.504558 2.369600 42 1 0 0.500680 10.889583 -0.871969 43 1 0 -1.373824 11.707993 0.599935 44 1 0 -0.910513 10.826676 5.195704 45 1 0 0.187961 9.910933 6.236565 46 1 0 -0.383992 6.452765 3.711911 47 1 0 -2.151526 6.493601 3.618083 48 1 0 -1.181206 7.376835 2.433268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829078 0.000000 3 F 8.625005 5.410432 0.000000 4 O 4.656847 4.216297 4.776672 0.000000 5 N 5.378797 3.434942 5.616181 3.003073 0.000000 6 N 6.179241 4.712079 5.779356 3.122542 1.348209 7 N 7.490961 4.551504 5.739486 4.791099 2.185591 8 N 2.551755 5.222770 7.406994 2.813232 4.511612 9 N 9.329701 12.578292 13.263006 9.037318 10.424295 10 C 7.348635 5.181654 5.817915 4.227506 2.074583 11 C 6.310989 3.328007 5.588896 4.112497 1.344604 12 C 3.966643 2.912362 5.886401 2.415821 1.439876 13 C 3.993764 2.859989 4.866710 1.402351 2.492778 14 C 2.842494 3.063290 5.791091 2.435926 3.824628 15 C 3.753249 3.991298 5.470959 2.900249 5.032948 16 C 1.733293 4.198895 7.108841 2.963857 4.295422 17 C 1.713126 6.227999 9.483277 5.008884 5.941142 18 C 2.539031 6.266517 8.776989 4.119177 5.452596 19 C 8.173693 11.466184 12.351978 8.007624 9.417441 20 C 3.976255 7.542338 9.512577 4.796845 6.225620 21 C 4.691147 8.609359 10.869279 6.120294 7.218725 22 C 6.062009 9.830019 11.688131 7.001321 8.158439 23 C 6.750513 10.111395 11.294018 6.797995 8.233716 24 C 6.282120 9.224404 9.995170 5.635789 7.377951 25 C 4.969771 7.914217 9.033635 4.504000 6.329349 26 C 5.198334 2.365994 3.613904 2.345141 2.879575 27 C 6.351738 3.615600 2.342618 2.632899 3.659288 28 C 7.499929 4.069113 1.341349 4.014318 4.607532 29 C 7.729733 3.612056 2.345132 4.923592 4.944963 30 C 6.817928 2.344418 3.600645 4.775942 4.393524 31 C 5.516387 1.357507 4.053282 3.665506 3.359997 32 H 8.261075 6.232191 6.229421 4.908823 3.112520 33 H 6.238694 2.677961 5.791926 4.642688 2.127133 34 H 4.172386 4.758486 5.715111 0.970468 3.405156 35 H 2.838190 2.351687 6.086714 3.346844 4.021720 36 H 2.445659 7.117578 10.556639 6.066777 6.843566 37 H 4.413759 8.606480 11.378526 6.623415 7.436116 38 H 6.758144 10.679585 12.733502 8.021981 9.000593 39 H 7.104840 9.676337 9.854776 5.813071 7.718852 40 H 4.908872 7.316145 8.025717 3.644964 5.824945 41 H 6.506693 4.498666 2.585754 2.238045 3.911988 42 H 8.753598 4.499093 2.583111 5.962552 5.904928 43 H 7.248957 2.555797 4.497688 5.740231 5.050119 44 H 3.702369 2.318731 6.393022 3.345339 2.052952 45 H 3.616387 3.891722 6.706950 2.579131 2.052930 46 H 4.228223 4.803657 5.417884 2.552692 5.201494 47 H 3.541152 4.577943 6.408562 3.896052 5.934569 48 H 4.646241 3.727224 4.683935 3.257791 5.184093 6 7 8 9 10 6 N 0.000000 7 N 2.260892 0.000000 8 N 4.822416 6.672083 0.000000 9 N 9.773390 11.989296 7.608860 0.000000 10 C 1.318526 1.356297 6.124548 10.821504 0.000000 11 C 2.202711 1.316014 5.755360 11.718495 2.080451 12 C 2.434902 3.585358 3.287476 9.919625 3.462243 13 C 3.212625 4.412424 2.960519 9.977619 4.228650 14 C 4.648254 5.820816 2.465671 10.013752 5.718325 15 C 5.700043 6.886225 3.136600 10.290197 6.731169 16 C 4.954245 6.458876 1.300604 8.866873 6.173875 17 C 6.426334 8.089229 2.300858 7.743879 7.684735 18 C 5.701522 7.599851 1.376120 6.844970 7.008465 19 C 8.845046 11.070708 6.467126 1.158867 9.948450 20 C 6.175039 8.263950 2.455389 5.378910 7.470340 21 C 7.143091 9.194721 3.725383 4.819616 8.395250 22 C 7.890880 10.021665 4.864665 3.500805 9.095990 23 C 7.788655 10.009648 5.071725 2.586678 8.964406 24 C 6.908326 9.160123 4.231000 3.503762 8.100988 25 C 6.047891 8.253899 2.852550 4.823023 7.313201 26 C 3.666687 4.168510 4.417995 11.335181 4.292096 27 C 4.046950 4.522004 5.181523 11.559970 4.496370 28 C 5.021866 4.951597 6.523580 12.887428 5.169338 29 C 5.617357 5.085150 7.186252 13.940726 5.637035 30 C 5.345949 4.762607 6.661578 13.763193 5.468624 31 C 4.422220 4.293344 5.338258 12.521772 4.818342 32 H 2.093362 2.143891 6.849354 10.830936 1.077111 33 H 3.225294 2.145101 6.092639 12.481320 3.138543 34 H 3.441182 5.353398 2.001061 8.161750 4.678465 35 H 5.075269 5.883974 3.315424 10.918078 6.020529 36 H 7.312441 8.950463 3.339673 7.700194 8.550506 37 H 7.507386 9.423896 4.067268 5.621162 8.739633 38 H 8.739396 10.821857 5.822286 3.478930 9.910458 39 H 7.118688 9.376245 4.866745 3.484937 8.244912 40 H 5.548837 7.730690 2.497076 5.636260 6.806145 41 H 3.979533 4.870715 4.937483 10.789136 4.540053 42 H 6.530793 5.772601 8.255027 14.950419 6.406842 43 H 6.101664 5.247177 7.413232 14.648383 6.134200 44 H 3.278208 3.907051 3.767490 10.646638 4.105194 45 H 2.596550 4.192450 2.685314 8.939475 3.798378 46 H 5.619706 7.053530 2.930207 9.537913 6.699496 47 H 6.658083 7.845086 3.443722 10.479577 7.723107 48 H 5.901782 6.797170 4.136764 11.234252 6.777472 11 12 13 14 15 11 C 0.000000 12 C 2.507492 0.000000 13 C 3.426940 1.547503 0.000000 14 C 4.698551 2.530397 1.561129 0.000000 15 C 5.861104 3.896547 2.548969 1.529006 0.000000 16 C 5.369038 2.891657 2.505610 1.499202 2.477743 17 C 7.061200 4.642950 4.775903 3.903956 4.685743 18 C 6.700550 4.260875 4.244029 3.657668 4.329554 19 C 10.726421 8.843487 8.896621 8.886681 9.195260 20 C 7.537186 5.240656 5.257458 4.914582 5.441776 21 C 8.495658 6.283427 6.501588 6.128405 6.734156 22 C 9.452849 7.360940 7.564903 7.319999 7.836867 23 C 9.557500 7.552615 7.597663 7.512107 7.872120 24 C 8.716425 6.711526 6.566833 6.564445 6.804959 25 C 7.673480 5.513217 5.313551 5.206445 5.503904 26 C 3.272108 2.526763 1.516911 2.515673 3.005899 27 C 3.979682 3.630198 2.524335 3.557450 3.574425 28 C 4.563799 4.767140 3.792832 4.698192 4.578838 29 C 4.595425 5.104092 4.332911 5.070867 5.084123 30 C 3.987307 4.385669 3.832032 4.403618 4.703263 31 C 3.276388 3.084967 2.547518 3.130451 3.707534 32 H 3.119893 4.447628 5.127865 6.640191 7.571825 33 H 1.077384 2.827669 3.677452 4.707320 5.882588 34 H 4.652846 2.617253 1.920180 2.505693 3.040657 35 H 4.650621 2.758512 2.158494 1.090114 2.155236 36 H 7.931877 5.585989 5.826706 4.937435 5.690525 37 H 8.646805 6.439097 6.792910 6.298281 7.021394 38 H 10.263948 8.222215 8.525313 8.251440 8.816782 39 H 9.039250 7.172757 6.907032 7.035366 7.137418 40 H 7.155775 5.029471 4.594332 4.575013 4.723066 41 H 4.471117 3.882941 2.718491 3.785193 3.665335 42 H 5.418768 6.151034 5.412202 6.114644 6.041173 43 H 4.457497 5.044655 4.676066 5.090824 5.453515 44 H 2.653065 1.086915 2.180419 2.667932 4.137287 45 H 3.279073 1.087603 2.157068 2.840149 4.205571 46 H 6.161887 4.167621 2.765954 2.155793 1.088097 47 H 6.755829 4.689156 3.499580 2.165697 1.088619 48 H 5.811349 4.236014 2.803077 2.164681 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.425409 0.000000 18 C 2.222775 1.367128 0.000000 19 C 7.717340 6.598694 5.686109 0.000000 20 C 3.586005 2.530527 1.466151 4.220048 0.000000 21 C 4.711685 3.019422 2.496238 3.709493 1.398137 22 C 5.962645 4.395017 3.763842 2.447143 2.416661 23 C 6.306149 5.195539 4.258304 1.427813 2.792237 24 C 5.521381 4.933849 3.752536 2.448201 2.416609 25 C 4.140991 3.756442 2.478202 3.711443 1.397559 26 C 3.835267 6.192559 5.728593 10.280587 6.745021 27 C 4.832324 7.195248 6.543433 10.566935 7.381753 28 C 6.074867 8.472255 7.887049 11.912199 8.757766 29 C 6.521072 8.908568 8.512577 12.927067 9.528911 30 C 5.824399 8.126212 7.909463 12.702170 9.051467 31 C 4.494982 6.773411 6.558169 11.442454 7.717279 32 H 7.039825 8.459067 7.685558 10.041023 7.979466 33 H 5.485210 7.208785 7.030517 11.452458 8.019824 34 H 2.503648 4.249303 3.238410 7.107526 3.831383 35 H 2.116673 4.255868 4.324773 9.777412 5.690271 36 H 3.480403 1.076056 2.205488 6.594703 2.930949 37 H 4.819564 2.726482 2.720140 4.572628 2.154180 38 H 6.850004 5.056388 4.635802 2.664716 3.396908 39 H 6.159555 5.870830 4.619178 2.667142 3.396641 40 H 3.755856 4.023304 2.673798 4.583905 2.142620 41 H 4.855593 7.116031 6.287208 9.838411 6.944578 42 H 7.578586 9.968321 9.584858 13.950855 10.597861 43 H 6.467111 8.670235 8.595821 13.570302 9.808510 44 H 3.050656 4.666869 4.602596 9.546724 5.747199 45 H 2.621851 3.920359 3.444853 7.860520 4.307029 46 H 2.745753 4.790409 4.148556 8.479575 5.022518 47 H 2.700171 4.528965 4.396952 9.376839 5.560220 48 H 3.427233 5.715107 5.378404 10.156599 6.479554 21 22 23 24 25 21 C 0.000000 22 C 1.381194 0.000000 23 C 2.404696 1.398172 0.000000 24 C 2.780672 2.419160 1.396986 0.000000 25 C 2.407823 2.781465 2.405197 1.382456 0.000000 26 C 8.010460 9.054326 9.017912 7.917460 6.705550 27 C 8.711353 9.629397 9.397462 8.181038 7.086227 28 C 10.088234 11.011400 10.762525 9.527818 8.452524 29 C 10.816247 11.836517 11.716782 10.542329 9.389608 30 C 10.267566 11.381453 11.422408 10.346375 9.112506 31 C 8.909766 10.042621 10.138063 9.111299 7.850411 32 H 8.859811 9.423020 9.178447 8.326409 7.691767 33 H 8.965869 10.018756 10.224570 9.407317 8.281577 34 H 5.161874 6.039033 5.864701 4.735508 3.559294 35 H 6.795799 8.059342 8.379485 7.516660 6.144852 36 H 2.916142 4.237655 5.263262 5.278212 4.283550 37 H 1.081002 2.127647 3.379901 3.861484 3.391662 38 H 2.141450 1.080256 2.149756 3.396616 3.861687 39 H 3.860971 3.396955 2.148863 1.080315 2.142152 40 H 3.384470 3.861223 3.385782 2.138434 1.079797 41 H 8.297470 9.103396 8.738234 7.465163 6.468001 42 H 11.891446 12.903207 12.758009 11.564090 10.430504 43 H 10.972653 12.136867 12.263513 11.238017 9.974248 44 H 6.688022 7.863571 8.214861 7.471920 6.225719 45 H 5.276172 6.330567 6.569919 5.821076 4.656951 46 H 6.378098 7.351725 7.219077 6.058843 4.838084 47 H 6.761570 7.902692 8.040243 7.066849 5.765442 48 H 7.788489 8.875653 8.857935 7.737316 6.466805 26 27 28 29 30 26 C 0.000000 27 C 1.390842 0.000000 28 C 2.398655 1.382612 0.000000 29 C 2.816027 2.424465 1.382412 0.000000 30 C 2.437074 2.783414 2.377692 1.387731 0.000000 31 C 1.389658 2.373258 2.711950 2.385199 1.380110 32 H 5.183493 5.182824 5.782355 6.348290 6.342699 33 H 3.340240 4.224862 4.646639 4.370502 3.508224 34 H 3.183016 3.590407 4.972397 5.854282 5.615973 35 H 2.705438 3.936474 4.874058 4.942966 4.030483 36 H 7.235966 8.264004 9.534046 9.935014 9.104293 37 H 8.304195 9.142907 10.501422 11.113276 10.441471 38 H 10.027491 10.649637 12.032238 12.824584 12.320962 39 H 8.147539 8.229562 9.529042 10.638378 10.582114 40 H 5.892446 6.152757 7.500112 8.492494 8.311957 41 H 2.140567 1.078112 2.142557 3.396468 3.861432 42 H 3.895370 3.394929 2.139103 1.079619 2.158967 43 H 3.399962 3.862728 3.372343 2.159775 1.079916 44 H 2.887011 4.182730 5.160534 5.220507 4.249728 45 H 3.444928 4.433607 5.670266 6.125476 5.452999 46 H 3.359185 3.616832 4.722795 5.487916 5.324354 47 H 3.998259 4.617606 5.529449 5.916086 5.449253 48 H 2.664538 3.043437 3.801002 4.218034 3.951749 31 32 33 34 35 31 C 0.000000 32 H 5.784925 0.000000 33 H 2.897890 4.150035 0.000000 34 H 4.418031 5.319479 5.200115 0.000000 35 H 2.795799 7.020206 4.412445 3.510863 0.000000 36 H 7.755271 9.303807 8.052698 5.284454 5.196719 37 H 9.066079 9.275674 9.017916 5.699304 6.814723 38 H 10.967977 10.217528 10.811871 7.063296 8.930254 39 H 9.418691 8.366591 9.793604 5.001665 8.048072 40 H 7.106837 7.202874 7.770129 2.753677 5.593353 41 H 3.357589 5.080157 4.917400 3.149792 4.415069 42 H 3.376613 7.039587 5.143387 6.903033 5.941015 43 H 2.128565 7.028478 3.755591 6.533559 4.520535 44 H 2.960268 5.149505 2.562769 3.526832 2.457736 45 H 4.132077 4.662043 3.720872 2.376760 3.251339 46 H 4.351160 7.430382 6.361097 2.581165 3.053565 47 H 4.501221 8.586115 6.690167 3.872757 2.513861 48 H 3.199962 7.619248 5.749624 3.675967 2.478450 36 37 38 39 40 36 H 0.000000 37 H 2.283529 0.000000 38 H 4.694987 2.453448 0.000000 39 H 6.291109 4.941749 4.287088 0.000000 40 H 4.752822 4.282705 4.941461 2.469766 0.000000 41 H 8.189367 8.841177 10.147763 7.409350 5.483214 42 H 10.990033 12.191779 13.895917 11.621791 9.513971 43 H 9.595158 11.060931 13.042079 11.528008 9.219986 44 H 5.530429 6.675772 8.660043 8.024370 5.823727 45 H 4.820588 5.442213 7.169098 6.360989 4.323209 46 H 5.807048 6.822091 8.376487 6.278654 3.953181 47 H 5.430808 6.959985 8.834549 7.472884 5.096803 48 H 6.718920 8.081143 9.867301 7.989631 5.618384 41 42 43 44 45 41 H 0.000000 42 H 4.275929 0.000000 43 H 4.940800 2.519933 0.000000 44 H 4.640669 6.229934 4.702390 0.000000 45 H 4.474393 7.182396 6.118840 1.768791 0.000000 46 H 3.382027 6.440494 6.187211 4.648652 4.319715 47 H 4.731611 6.820515 6.074859 4.775410 4.899776 48 H 3.324454 5.108105 4.707137 4.427835 4.770884 46 47 48 46 H 0.000000 47 H 1.770494 0.000000 48 H 1.767593 1.767883 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393422 0.0703519 0.0656439 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.7056481572 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.6658256065 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals 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-65150.chk" B after Tr= -0.000006 -0.000017 0.000021 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. B after Tr= -0.000026 -0.000015 0.000021 Rot= 1.000000 0.000001 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1367 31. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 3.03D-15 for 1305 831. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54787844 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 -0.000000282 0.000000569 -0.000000547 2 9 0.000000973 0.000001062 0.000000252 3 9 0.000001026 0.000000752 0.000000443 4 8 0.000000111 0.000000017 0.000000070 5 7 0.000000682 -0.000000103 0.000000774 6 7 0.000000636 -0.000000465 0.000000866 7 7 0.000001385 -0.000000154 0.000001286 8 7 -0.000000443 -0.000000035 -0.000000417 9 7 -0.000002130 -0.000002273 -0.000000547 10 6 0.000000943 -0.000000498 0.000001190 11 6 0.000001189 0.000000040 0.000000994 12 6 0.000000470 0.000000100 0.000000350 13 6 0.000000318 0.000000410 0.000000105 14 6 0.000000093 0.000000603 -0.000000298 15 6 -0.000000008 0.000000866 -0.000000554 16 6 -0.000000161 0.000000348 -0.000000384 17 6 -0.000000734 -0.000000007 -0.000000662 18 6 -0.000000739 -0.000000175 -0.000000540 19 6 -0.000001828 -0.000001964 -0.000000493 20 6 -0.000001028 -0.000000685 -0.000000502 21 6 -0.000001209 -0.000000853 -0.000000543 22 6 -0.000001531 -0.000001330 -0.000000571 23 6 -0.000001613 -0.000001488 -0.000000510 24 6 -0.000001343 -0.000001273 -0.000000489 25 6 -0.000001102 -0.000000927 -0.000000493 26 6 0.000000665 0.000000629 0.000000245 27 6 0.000000695 0.000000564 0.000000291 28 6 0.000000981 0.000000854 0.000000400 29 6 0.000001304 0.000001181 0.000000464 30 6 0.000001285 0.000001255 0.000000417 31 6 0.000000992 0.000000984 0.000000280 32 1 0.000000974 -0.000000826 0.000001399 33 1 0.000001268 0.000000427 0.000000912 34 1 -0.000000145 -0.000000158 -0.000000034 35 1 0.000000276 0.000000866 -0.000000279 36 1 -0.000000855 -0.000000048 -0.000000769 37 1 -0.000001177 -0.000000767 -0.000000613 38 1 -0.000001688 -0.000001508 -0.000000623 39 1 -0.000001405 -0.000001413 -0.000000427 40 1 -0.000000911 -0.000000655 -0.000000431 41 1 0.000000469 0.000000292 0.000000237 42 1 0.000001539 0.000001384 0.000000559 43 1 0.000001521 0.000001514 0.000000459 44 1 0.000000613 0.000000363 0.000000343 45 1 0.000000235 -0.000000134 0.000000281 46 1 -0.000000259 0.000000566 -0.000000557 47 1 -0.000000241 0.000001034 -0.000000845 48 1 0.000000187 0.000001059 -0.000000488 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002273 RMS 0.000000859 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 0.000000021 Search for a local minimum. Step number 125 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 125 DE= 3.77D-11 DEPred=-1.39D-11 R=-2.71D+00 Trust test=-2.71D+00 RLast= 1.44D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00173 0.00196 0.00310 0.00371 0.00691 Eigenvalues --- 0.00860 0.01142 0.01376 0.01700 0.01776 Eigenvalues --- 0.01839 0.01878 0.01945 0.02113 0.02127 Eigenvalues --- 0.02183 0.02194 0.02222 0.02231 0.02237 Eigenvalues --- 0.02247 0.02257 0.02267 0.02281 0.02296 Eigenvalues --- 0.02310 0.02319 0.02320 0.02335 0.02404 Eigenvalues --- 0.02503 0.02589 0.02658 0.03770 0.04565 Eigenvalues --- 0.04861 0.05001 0.05392 0.05463 0.05590 Eigenvalues --- 0.05706 0.06019 0.06601 0.06758 0.07133 Eigenvalues --- 0.07617 0.08081 0.08322 0.09526 0.12798 Eigenvalues --- 0.15292 0.15551 0.15887 0.15922 0.15996 Eigenvalues --- 0.16001 0.16001 0.16003 0.16006 0.16021 Eigenvalues --- 0.16031 0.16130 0.16233 0.16700 0.17182 Eigenvalues --- 0.19021 0.19625 0.20968 0.22059 0.22245 Eigenvalues --- 0.22712 0.23006 0.23139 0.23777 0.24111 Eigenvalues --- 0.24488 0.24647 0.24897 0.25001 0.25008 Eigenvalues --- 0.25607 0.25786 0.26023 0.26425 0.27438 Eigenvalues --- 0.29720 0.29863 0.30634 0.30965 0.32535 Eigenvalues --- 0.33769 0.34294 0.34803 0.34988 0.35047 Eigenvalues --- 0.35136 0.35329 0.35526 0.35894 0.35955 Eigenvalues --- 0.35992 0.36022 0.36034 0.36084 0.36179 Eigenvalues --- 0.36504 0.36575 0.36637 0.37341 0.38356 Eigenvalues --- 0.39233 0.41306 0.41933 0.42929 0.43212 Eigenvalues --- 0.43499 0.44250 0.46140 0.46472 0.47200 Eigenvalues --- 0.47266 0.47540 0.48007 0.48353 0.48635 Eigenvalues --- 0.48856 0.50051 0.51082 0.52332 0.52822 Eigenvalues --- 0.53079 0.53695 0.54955 0.56202 0.60955 Eigenvalues --- 0.64658 0.68365 1.29424 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 125 124 123 122 121 120 119 118 117 116 RFO step: Lambda=-1.67247637D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72891030D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004626 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27545 0.00000 0.00000 0.00000 0.00000 3.27545 R2 3.23734 -0.00000 0.00000 0.00000 0.00000 3.23734 R3 2.56532 0.00000 0.00000 -0.00000 -0.00000 2.56532 R4 2.53478 0.00000 0.00000 0.00000 0.00000 2.53478 R5 2.65006 0.00000 0.00000 0.00000 0.00000 2.65006 R6 1.83392 0.00000 0.00000 0.00000 0.00000 1.83392 R7 2.54775 -0.00000 0.00000 0.00000 0.00000 2.54775 R8 2.54093 0.00000 0.00000 -0.00000 -0.00000 2.54093 R9 2.72097 -0.00000 0.00000 0.00000 0.00000 2.72097 R10 2.49165 0.00000 0.00000 -0.00000 -0.00000 2.49165 R11 2.56303 -0.00000 0.00000 -0.00000 -0.00000 2.56303 R12 2.48691 0.00000 0.00000 0.00000 0.00000 2.48691 R13 2.45779 -0.00000 0.00000 0.00000 0.00000 2.45779 R14 2.60049 0.00000 0.00000 -0.00000 -0.00000 2.60049 R15 2.18994 -0.00000 0.00000 -0.00000 -0.00000 2.18994 R16 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R17 2.03596 0.00000 0.00000 0.00000 0.00000 2.03596 R18 2.92436 -0.00000 0.00000 -0.00000 -0.00000 2.92436 R19 2.05397 -0.00000 0.00000 0.00000 0.00000 2.05397 R20 2.05527 -0.00000 0.00000 0.00000 0.00000 2.05527 R21 2.95011 -0.00000 0.00000 0.00000 0.00000 2.95011 R22 2.86655 -0.00000 0.00000 -0.00000 -0.00000 2.86655 R23 2.88940 -0.00000 0.00000 -0.00000 -0.00000 2.88940 R24 2.83308 -0.00000 0.00000 -0.00000 -0.00000 2.83308 R25 2.06002 0.00000 0.00000 -0.00000 -0.00000 2.06002 R26 2.05621 -0.00000 0.00000 -0.00000 -0.00000 2.05621 R27 2.05719 0.00000 0.00000 0.00000 0.00000 2.05719 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58350 0.00000 0.00000 -0.00000 -0.00000 2.58350 R30 2.03345 -0.00000 0.00000 0.00000 0.00000 2.03345 R31 2.77062 0.00000 0.00000 -0.00000 -0.00000 2.77062 R32 2.69817 0.00000 0.00000 0.00000 0.00000 2.69818 R33 2.64210 0.00000 0.00000 -0.00000 -0.00000 2.64210 R34 2.64100 0.00000 0.00000 -0.00000 -0.00000 2.64100 R35 2.61008 0.00000 0.00000 0.00000 0.00000 2.61008 R36 2.04280 -0.00000 0.00000 0.00000 0.00000 2.04280 R37 2.64216 0.00000 0.00000 -0.00000 -0.00000 2.64216 R38 2.04139 -0.00000 0.00000 -0.00000 -0.00000 2.04139 R39 2.63992 0.00000 0.00000 0.00000 0.00000 2.63992 R40 2.61246 0.00000 0.00000 -0.00000 -0.00000 2.61246 R41 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R42 2.04052 0.00000 0.00000 0.00000 0.00000 2.04052 R43 2.62831 0.00000 0.00000 -0.00000 -0.00000 2.62831 R44 2.62607 0.00000 0.00000 0.00000 0.00000 2.62607 R45 2.61276 0.00000 0.00000 0.00000 0.00000 2.61276 R46 2.03734 0.00000 0.00000 -0.00000 -0.00000 2.03734 R47 2.61238 -0.00000 0.00000 -0.00000 -0.00000 2.61238 R48 2.62243 0.00000 0.00000 0.00000 0.00000 2.62243 R49 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60803 -0.00000 0.00000 -0.00000 -0.00000 2.60803 R51 2.04075 -0.00000 0.00000 0.00000 0.00000 2.04075 A1 1.56128 -0.00000 0.00000 0.00000 0.00000 1.56128 A2 1.86094 -0.00000 0.00000 0.00000 0.00000 1.86094 A3 1.91584 -0.00000 0.00000 -0.00000 -0.00000 1.91584 A4 2.12337 0.00000 0.00000 -0.00000 -0.00000 2.12337 A5 2.24138 0.00000 0.00000 0.00000 0.00000 2.24138 A6 1.78269 0.00000 0.00000 0.00000 0.00000 1.78269 A7 1.78443 -0.00000 0.00000 -0.00000 -0.00000 1.78443 A8 1.95915 -0.00000 0.00000 -0.00000 -0.00000 1.95915 A9 2.01394 0.00000 0.00000 0.00000 0.00000 2.01394 A10 2.12032 -0.00000 0.00000 -0.00000 -0.00000 2.12032 A11 2.14890 -0.00000 0.00000 -0.00000 -0.00000 2.14890 A12 1.92785 0.00000 0.00000 0.00000 0.00000 1.92785 A13 2.13772 -0.00000 0.00000 0.00000 0.00000 2.13772 A14 2.21756 -0.00000 0.00000 -0.00000 -0.00000 2.21756 A15 1.97336 0.00000 0.00000 -0.00000 -0.00000 1.97336 A16 1.88252 0.00000 0.00000 0.00000 0.00000 1.88252 A17 1.88178 -0.00000 0.00000 -0.00000 -0.00000 1.88178 A18 1.92858 -0.00000 0.00000 0.00000 0.00000 1.92858 A19 1.89594 0.00000 0.00000 -0.00000 -0.00000 1.89594 A20 1.90001 -0.00000 0.00000 0.00000 0.00000 1.90001 A21 1.91750 0.00000 0.00000 -0.00000 -0.00000 1.91750 A22 1.92777 0.00000 0.00000 -0.00000 -0.00000 1.92777 A23 1.86460 -0.00000 0.00000 0.00000 0.00000 1.86460 A24 1.90196 -0.00000 0.00000 0.00000 0.00000 1.90196 A25 1.93874 0.00000 0.00000 0.00000 0.00000 1.93875 A26 1.91326 0.00000 0.00000 -0.00000 -0.00000 1.91326 A27 1.93988 0.00000 0.00000 -0.00000 -0.00000 1.93988 A28 1.91813 -0.00000 0.00000 -0.00000 -0.00000 1.91813 A29 1.87935 -0.00000 0.00000 0.00000 0.00000 1.87935 A30 1.91655 0.00000 0.00000 0.00000 0.00000 1.91655 A31 1.91307 -0.00000 0.00000 0.00000 0.00000 1.91307 A32 1.89601 0.00000 0.00000 0.00000 0.00000 1.89601 A33 1.91589 -0.00000 0.00000 0.00000 0.00000 1.91589 A34 1.92905 0.00000 0.00000 -0.00000 -0.00000 1.92905 A35 1.92775 -0.00000 0.00000 0.00000 0.00000 1.92775 A36 1.89987 0.00000 0.00000 -0.00000 -0.00000 1.89987 A37 1.89542 0.00000 0.00000 -0.00000 -0.00000 1.89542 A38 1.89522 -0.00000 0.00000 0.00000 0.00000 1.89522 A39 1.98525 0.00000 0.00000 0.00000 0.00000 1.98525 A40 2.14614 -0.00000 0.00000 0.00000 0.00000 2.14614 A41 2.15178 -0.00000 0.00000 -0.00000 -0.00000 2.15178 A42 1.92914 -0.00000 0.00000 -0.00000 -0.00000 1.92914 A43 2.10859 0.00000 0.00000 0.00000 0.00000 2.10859 A44 2.24521 0.00000 0.00000 -0.00000 -0.00000 2.24521 A45 1.98990 0.00000 0.00000 0.00000 0.00000 1.98991 A46 2.08527 -0.00000 0.00000 0.00000 0.00000 2.08527 A47 2.20796 0.00000 0.00000 -0.00000 -0.00000 2.20796 A48 2.11620 0.00000 0.00000 -0.00000 -0.00000 2.11620 A49 2.09149 -0.00000 0.00000 -0.00000 -0.00000 2.09149 A50 2.07549 -0.00000 0.00000 0.00000 0.00000 2.07549 A51 2.10841 0.00000 0.00000 -0.00000 -0.00000 2.10840 A52 2.09659 -0.00000 0.00000 -0.00000 -0.00000 2.09659 A53 2.07805 -0.00000 0.00000 0.00000 0.00000 2.07806 A54 2.09106 0.00000 0.00000 -0.00000 -0.00000 2.09106 A55 2.10181 -0.00000 0.00000 0.00000 0.00000 2.10181 A56 2.09028 -0.00000 0.00000 0.00000 0.00000 2.09028 A57 2.09400 0.00000 0.00000 0.00000 0.00000 2.09400 A58 2.09695 -0.00000 0.00000 -0.00000 -0.00000 2.09695 A59 2.09222 0.00000 0.00000 0.00000 0.00000 2.09223 A60 2.09169 -0.00000 0.00000 -0.00000 -0.00000 2.09169 A61 2.09049 -0.00000 0.00000 -0.00000 -0.00000 2.09049 A62 2.10100 0.00000 0.00000 0.00000 0.00000 2.10100 A63 2.10747 -0.00000 0.00000 -0.00000 -0.00000 2.10747 A64 2.08015 -0.00000 0.00000 -0.00000 -0.00000 2.08015 A65 2.09555 0.00000 0.00000 0.00000 0.00000 2.09555 A66 2.10180 0.00000 0.00000 0.00000 0.00000 2.10181 A67 2.13590 0.00000 0.00000 -0.00000 -0.00000 2.13590 A68 2.04547 -0.00000 0.00000 0.00000 0.00000 2.04547 A69 2.08975 -0.00000 0.00000 -0.00000 -0.00000 2.08975 A70 2.08893 0.00000 0.00000 0.00000 0.00000 2.08893 A71 2.10449 -0.00000 0.00000 0.00000 0.00000 2.10449 A72 2.07042 -0.00000 0.00000 -0.00000 -0.00000 2.07042 A73 2.07429 0.00000 0.00000 -0.00000 -0.00000 2.07429 A74 2.13847 0.00000 0.00000 0.00000 0.00000 2.13847 A75 2.06400 -0.00000 0.00000 -0.00000 -0.00000 2.06400 A76 2.09697 0.00000 0.00000 0.00000 0.00000 2.09697 A77 2.12219 0.00000 0.00000 0.00000 0.00000 2.12219 A78 2.07743 0.00000 0.00000 0.00000 0.00000 2.07743 A79 2.12314 -0.00000 0.00000 0.00000 0.00000 2.12314 A80 2.08261 -0.00000 0.00000 -0.00000 -0.00000 2.08261 A81 2.07537 0.00000 0.00000 -0.00000 -0.00000 2.07537 A82 2.05636 -0.00000 0.00000 -0.00000 -0.00000 2.05636 A83 2.15123 0.00000 0.00000 0.00000 0.00000 2.15123 A84 3.14006 -0.00000 0.00000 -0.00000 -0.00000 3.14006 A85 3.14322 0.00000 0.00000 -0.00000 -0.00000 3.14321 D1 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00011 D2 3.13485 0.00000 0.00000 0.00001 0.00001 3.13486 D3 0.00582 -0.00000 0.00000 0.00000 0.00000 0.00582 D4 -3.11403 0.00000 0.00000 0.00001 0.00001 -3.11403 D5 1.19292 -0.00000 0.00000 0.00001 0.00001 1.19293 D6 -0.90578 0.00000 0.00000 0.00001 0.00001 -0.90578 D7 -2.98557 0.00000 0.00000 0.00001 0.00001 -2.98556 D8 0.00637 0.00000 0.00000 0.00000 0.00000 0.00637 D9 3.07666 0.00000 0.00000 -0.00000 -0.00000 3.07665 D10 -0.00848 -0.00000 0.00000 -0.00000 -0.00000 -0.00848 D11 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000292 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-1.924490D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901140 8.086299 6.690737 2 9 0 -1.728377 11.014370 3.034122 3 9 0 2.309247 9.219957 -0.088449 4 8 0 1.183030 8.321570 4.465795 5 7 0 1.082089 11.276543 4.991515 6 7 0 2.353286 11.065684 5.388080 7 7 0 2.189092 12.999850 4.228911 8 7 0 -0.473188 7.322531 6.508626 9 7 0 3.562747 4.012968 12.045120 10 6 0 2.973029 12.125808 4.907907 11 6 0 1.006449 12.426902 4.299479 12 6 0 0.044178 10.308591 5.234526 13 6 0 0.064051 9.132854 4.228538 14 6 0 -1.251562 8.307412 4.386441 15 6 0 -1.243517 7.077572 3.477987 16 6 0 -1.419504 7.883119 5.814508 17 6 0 -2.169780 7.365913 8.062217 18 6 0 -0.873564 7.026033 7.791394 19 6 0 2.812853 4.525952 11.325761 20 6 0 0.072008 6.389151 8.713279 21 6 0 -0.186705 6.321792 10.085619 22 6 0 0.705745 5.710520 10.944442 23 6 0 1.886735 5.156810 10.440903 24 6 0 2.159033 5.224954 9.072407 25 6 0 1.257258 5.835887 8.221086 26 6 0 0.181203 9.636757 2.802573 27 6 0 1.215638 9.197581 1.983115 28 6 0 1.303591 9.659267 0.682836 29 6 0 0.394444 10.553038 0.148337 30 6 0 -0.638786 11.002658 0.958321 31 6 0 -0.723228 10.538851 2.255416 32 1 0 4.028601 12.277143 5.059674 33 1 0 0.081364 12.794391 3.887257 34 1 0 1.035053 7.887705 5.321174 35 1 0 -2.084292 8.956761 4.115786 36 1 0 -2.728234 7.215797 8.969681 37 1 0 -1.085675 6.764926 10.490650 38 1 0 0.501088 5.664489 12.004136 39 1 0 3.072556 4.797581 8.685228 40 1 0 1.460685 5.884114 7.161721 41 1 0 1.945500 8.504581 2.369609 42 1 0 0.500685 10.889587 -0.871969 43 1 0 -1.373834 11.707978 0.599927 44 1 0 -0.910532 10.826671 5.195699 45 1 0 0.187946 9.910938 6.236566 46 1 0 -0.383963 6.452757 3.711927 47 1 0 -2.151496 6.493584 3.618072 48 1 0 -1.181161 7.376818 2.433268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829059 0.000000 3 F 8.625003 5.410432 0.000000 4 O 4.656841 4.216297 4.776673 0.000000 5 N 5.378766 3.434944 5.616182 3.003072 0.000000 6 N 6.179211 4.712083 5.779361 3.122543 1.348209 7 N 7.490930 4.551507 5.739479 4.791094 2.185591 8 N 2.551755 5.222773 7.406995 2.813236 4.511621 9 N 9.329698 12.578304 13.263012 9.037326 10.424324 10 C 7.348604 5.181658 5.817916 4.227504 2.074583 11 C 6.310959 3.328010 5.588890 4.112493 1.344604 12 C 3.966615 2.912363 5.886402 2.415820 1.439876 13 C 3.993753 2.859988 4.866710 1.402351 2.492777 14 C 2.842496 3.063290 5.791091 2.435926 3.824628 15 C 3.753266 3.991302 5.470961 2.900246 5.032948 16 C 1.733293 4.198891 7.108841 2.963857 4.295417 17 C 1.713126 6.227987 9.483276 5.008879 5.941118 18 C 2.539030 6.266513 8.776988 4.119175 5.452590 19 C 8.173691 11.466195 12.351983 8.007632 9.417467 20 C 3.976254 7.542339 9.512577 4.796846 6.225624 21 C 4.691148 8.609336 10.869259 6.120270 7.218677 22 C 6.062008 9.830002 11.688116 7.001303 8.158406 23 C 6.750511 10.111402 11.294022 6.798001 8.233737 24 C 6.282117 9.224434 9.995193 5.635821 7.378023 25 C 4.969768 7.914247 9.033658 4.504036 6.329420 26 C 5.198325 2.365994 3.613904 2.345141 2.879577 27 C 6.351733 3.615600 2.342618 2.632900 3.659288 28 C 7.499925 4.069113 1.341349 4.014318 4.607533 29 C 7.729727 3.612056 2.345132 4.923592 4.944966 30 C 6.817917 2.344418 3.600646 4.775942 4.393527 31 C 5.516374 1.357507 4.053282 3.665506 3.359999 32 H 8.261044 6.232195 6.229424 4.908821 3.112520 33 H 6.238667 2.677961 5.791915 4.642683 2.127134 34 H 4.172381 4.758486 5.715110 0.970468 3.405159 35 H 2.838189 2.351687 6.086711 3.346845 4.021723 36 H 2.445660 7.117566 10.556638 6.066771 6.843539 37 H 4.413759 8.606431 11.378489 6.623371 7.436018 38 H 6.758145 10.679555 12.733475 8.021951 9.000531 39 H 7.104836 9.676385 9.854819 5.813124 7.718965 40 H 4.908866 7.316196 8.025763 3.645038 5.825069 41 H 6.506691 4.498666 2.585754 2.238046 3.911987 42 H 8.753591 4.499093 2.583111 5.962552 5.904931 43 H 7.248944 2.555796 4.497688 5.740231 5.050123 44 H 3.702337 2.318732 6.393022 3.345339 2.052953 45 H 3.616356 3.891723 6.706950 2.579130 2.052930 46 H 4.228233 4.803664 5.417900 2.552694 5.201497 47 H 3.541183 4.577940 6.408560 3.896053 5.934569 48 H 4.646260 3.727232 4.683927 3.257779 5.184090 6 7 8 9 10 6 N 0.000000 7 N 2.260892 0.000000 8 N 4.822424 6.672090 0.000000 9 N 9.773422 11.989333 7.608860 0.000000 10 C 1.318526 1.356297 6.124556 10.821542 0.000000 11 C 2.202711 1.316015 5.755368 11.718528 2.080451 12 C 2.434902 3.585358 3.287484 9.919647 3.462243 13 C 3.212626 4.412421 2.960523 9.977628 4.228649 14 C 4.648255 5.820815 2.465670 10.013750 5.718325 15 C 5.700042 6.886223 3.136588 10.290177 6.731167 16 C 4.954241 6.458871 1.300605 8.866872 6.173871 17 C 6.426308 8.089205 2.300859 7.743876 7.684709 18 C 5.701513 7.599844 1.376120 6.844969 7.008457 19 C 8.845075 11.070741 6.467125 1.158867 9.948483 20 C 6.175042 8.263955 2.455389 5.378909 7.470343 21 C 7.143034 9.194667 3.725377 4.819616 8.395190 22 C 7.890838 10.021627 4.864661 3.500805 9.095947 23 C 7.788676 10.009673 5.071724 2.586678 8.964431 24 C 6.908410 9.160206 4.231003 3.503762 8.101076 25 C 6.047973 8.253978 2.852556 4.823023 7.313285 26 C 3.666691 4.168507 4.417997 11.335190 4.292097 27 C 4.046954 4.521998 5.181524 11.559978 4.496370 28 C 5.021872 4.951592 6.523581 12.887435 5.169340 29 C 5.617363 5.085148 7.186253 13.940735 5.637039 30 C 5.345955 4.762607 6.661580 13.763203 5.468629 31 C 4.422225 4.293345 5.338260 12.521782 4.818346 32 H 2.093362 2.143891 6.849361 10.830977 1.077111 33 H 3.225295 2.145101 6.092647 12.481352 3.138543 34 H 3.441186 5.353398 2.001064 8.161757 4.678467 35 H 5.075272 5.883976 3.315425 10.918080 6.020532 36 H 7.312410 8.950434 3.339673 7.700187 8.550475 37 H 7.507276 9.423786 4.067257 5.621164 8.739517 38 H 8.739321 10.821783 5.822280 3.478930 9.910378 39 H 7.118823 9.376379 4.866751 3.484936 8.245057 40 H 5.548983 7.730825 2.497087 5.636261 6.806292 41 H 3.979536 4.870707 4.937485 10.789142 4.540051 42 H 6.530800 5.772599 8.255028 14.950428 6.406847 43 H 6.101670 5.247180 7.413233 14.648394 6.134206 44 H 3.278208 3.907052 3.767498 10.646659 4.105195 45 H 2.596548 4.192451 2.685324 8.939499 3.798377 46 H 5.619708 7.053532 2.930186 9.537882 6.699498 47 H 6.658084 7.845083 3.443715 10.479559 7.723106 48 H 5.901776 6.797164 4.136751 11.234226 6.777466 11 12 13 14 15 11 C 0.000000 12 C 2.507492 0.000000 13 C 3.426937 1.547503 0.000000 14 C 4.698550 2.530397 1.561129 0.000000 15 C 5.861103 3.896546 2.548969 1.529006 0.000000 16 C 5.369034 2.891653 2.505608 1.499202 2.477743 17 C 7.061178 4.642930 4.775895 3.903957 4.685752 18 C 6.700545 4.260870 4.244026 3.657666 4.329550 19 C 10.726450 8.843507 8.896630 8.886679 9.195240 20 C 7.537191 5.240660 5.257459 4.914580 5.441766 21 C 8.495611 6.283389 6.501565 6.128397 6.734156 22 C 9.452817 7.360915 7.564887 7.319992 7.836862 23 C 9.557522 7.552630 7.597669 7.512104 7.872103 24 C 8.716498 6.711580 6.566864 6.564449 6.804930 25 C 7.673551 5.513274 5.313584 5.206450 5.503875 26 C 3.272104 2.526763 1.516911 2.515673 3.005901 27 C 3.979676 3.630198 2.524335 3.557450 3.574426 28 C 4.563793 4.767141 3.792832 4.698192 4.578840 29 C 4.595421 5.104092 4.332911 5.070867 5.084127 30 C 3.987306 4.385670 3.832032 4.403618 4.703267 31 C 3.276387 3.084968 2.547517 3.130451 3.707537 32 H 3.119893 4.447628 5.127865 6.640190 7.571823 33 H 1.077384 2.827670 3.677448 4.707319 5.882587 34 H 4.652847 2.617256 1.920181 2.505692 3.040647 35 H 4.650624 2.758515 2.158494 1.090113 2.155236 36 H 7.931851 5.585967 5.826697 4.937436 5.690536 37 H 8.646707 6.439019 6.792864 6.298266 7.021403 38 H 10.263886 8.222169 8.525284 8.251430 8.816783 39 H 9.039365 7.172841 6.907082 7.035374 7.137380 40 H 7.155895 5.029570 4.594395 4.575023 4.723023 41 H 4.471109 3.882941 2.718491 3.785194 3.665336 42 H 5.418764 6.151035 5.412202 6.114644 6.041177 43 H 4.457497 5.044655 4.676066 5.090823 5.453519 44 H 2.653067 1.086915 2.180419 2.667933 4.137288 45 H 3.279074 1.087603 2.157068 2.840148 4.205568 46 H 6.161889 4.167622 2.765958 2.155793 1.088097 47 H 6.755826 4.689156 3.499580 2.165697 1.088619 48 H 5.811345 4.236012 2.803071 2.164681 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.425410 0.000000 18 C 2.222774 1.367128 0.000000 19 C 7.717339 6.598691 5.686108 0.000000 20 C 3.586004 2.530526 1.466151 4.220047 0.000000 21 C 4.711680 3.019426 2.496237 3.709493 1.398137 22 C 5.962641 4.395019 3.763841 2.447143 2.416661 23 C 6.306148 5.195536 4.258303 1.427813 2.792236 24 C 5.521383 4.933843 3.752536 2.448201 2.416609 25 C 4.140994 3.756435 2.478202 3.711443 1.397559 26 C 3.835266 6.192553 5.728591 10.280595 6.745022 27 C 4.832324 7.195244 6.543431 10.566941 7.381753 28 C 6.074867 8.472251 7.887048 11.912206 8.757767 29 C 6.521071 8.908563 8.512574 12.927074 9.528911 30 C 5.824397 8.126204 7.909460 12.702178 9.051467 31 C 4.494980 6.773402 6.558166 11.442463 7.717280 32 H 7.039820 8.459040 7.685549 10.041058 7.979468 33 H 5.485206 7.208766 7.030513 11.452486 8.019830 34 H 2.503648 4.249299 3.238408 7.107532 3.831384 35 H 2.116673 4.255869 4.324773 9.777414 5.690272 36 H 3.480404 1.076056 2.205487 6.594696 2.930946 37 H 4.819554 2.726491 2.720138 4.572629 2.154179 38 H 6.849999 5.056392 4.635802 2.664716 3.396907 39 H 6.159560 5.870823 4.619177 2.667141 3.396641 40 H 3.755861 4.023294 2.673796 4.583905 2.142620 41 H 4.855594 7.116030 6.287208 9.838417 6.944578 42 H 7.578585 9.968317 9.584856 13.950862 10.597861 43 H 6.467108 8.670226 8.595817 13.570311 9.808510 44 H 3.050651 4.666848 4.602591 9.546743 5.747203 45 H 2.621846 3.920335 3.444847 7.860542 4.307034 46 H 2.745748 4.790409 4.148543 8.479544 5.022497 47 H 2.700176 4.528987 4.396957 9.376822 5.560217 48 H 3.427234 5.715116 5.378399 10.156574 6.479541 21 22 23 24 25 21 C 0.000000 22 C 1.381194 0.000000 23 C 2.404696 1.398172 0.000000 24 C 2.780673 2.419161 1.396987 0.000000 25 C 2.407824 2.781466 2.405197 1.382456 0.000000 26 C 8.010438 9.054309 9.017918 7.917489 6.705579 27 C 8.711332 9.629381 9.397467 8.181065 7.086255 28 C 10.088214 11.011384 10.762530 9.527844 8.452550 29 C 10.816226 11.836501 11.716788 10.542356 9.389634 30 C 10.267544 11.381437 11.422415 10.346402 9.112533 31 C 8.909743 10.042605 10.138070 9.111328 7.850440 32 H 8.859748 9.422972 9.178472 8.326504 7.691856 33 H 8.965829 10.018729 10.224592 9.407383 8.281641 34 H 5.161852 6.039017 5.864706 4.735538 3.559329 35 H 6.795793 8.059338 8.379486 7.516667 6.144859 36 H 2.916150 4.237659 5.263256 5.278199 4.283537 37 H 1.081002 2.127648 3.379902 3.861484 3.391662 38 H 2.141451 1.080256 2.149756 3.396617 3.861688 39 H 3.860971 3.396955 2.148863 1.080315 2.142152 40 H 3.384470 3.861224 3.385783 2.138435 1.079798 41 H 8.297450 9.103380 8.738238 7.465189 6.468028 42 H 11.891425 12.903191 12.758014 11.564116 10.430529 43 H 10.972631 12.136850 12.263520 11.238045 9.974275 44 H 6.687987 7.863548 8.214876 7.471969 6.225769 45 H 5.276130 6.330539 6.569937 5.821136 4.657015 46 H 6.378089 7.351711 7.219048 6.058801 4.838041 47 H 6.761589 7.902703 8.040229 7.066813 5.765406 48 H 7.788485 8.875643 8.857913 7.737284 6.466776 26 27 28 29 30 26 C 0.000000 27 C 1.390842 0.000000 28 C 2.398655 1.382612 0.000000 29 C 2.816027 2.424465 1.382412 0.000000 30 C 2.437074 2.783414 2.377692 1.387731 0.000000 31 C 1.389658 2.373258 2.711950 2.385199 1.380110 32 H 5.183495 5.182826 5.782358 6.348296 6.342706 33 H 3.340233 4.224852 4.646629 4.370493 3.508218 34 H 3.183017 3.590407 4.972396 5.854282 5.615973 35 H 2.705437 3.936473 4.874055 4.942963 4.030480 36 H 7.235959 8.264000 9.534042 9.935009 9.104285 37 H 8.304151 9.142866 10.501382 11.113234 10.441426 38 H 10.027462 10.649609 12.032210 12.824556 12.320933 39 H 8.147587 8.229609 9.529087 10.638424 10.582161 40 H 5.892502 6.152810 7.500161 8.492542 8.312006 41 H 2.140567 1.078112 2.142557 3.396468 3.861432 42 H 3.895370 3.394929 2.139103 1.079619 2.158967 43 H 3.399962 3.862728 3.372343 2.159775 1.079916 44 H 2.887011 4.182730 5.160534 5.220508 4.249729 45 H 3.444928 4.433607 5.670266 6.125476 5.453000 46 H 3.359196 3.616846 4.722810 5.487932 5.324367 47 H 3.998257 4.617604 5.529447 5.916082 5.449249 48 H 2.664535 3.043429 3.800997 4.218035 3.951754 31 32 33 34 35 31 C 0.000000 32 H 5.784929 0.000000 33 H 2.897884 4.150035 0.000000 34 H 4.418031 5.319480 5.200116 0.000000 35 H 2.795797 7.020208 4.412448 3.510863 0.000000 36 H 7.755262 9.303773 8.052676 5.284449 5.196721 37 H 9.066032 9.275551 9.017828 5.699263 6.814709 38 H 10.967948 10.217440 10.811817 7.063270 8.930246 39 H 9.418738 8.366749 9.793708 5.001714 8.048084 40 H 7.106890 7.203028 7.770236 2.753753 5.593366 41 H 3.357589 5.080156 4.917390 3.149791 4.415068 42 H 3.376613 7.039594 5.143378 6.903032 5.941012 43 H 2.128565 7.028485 3.755587 6.533559 4.520532 44 H 2.960268 5.149506 2.562772 3.526835 2.457740 45 H 4.132077 4.662042 3.720875 2.376763 3.251342 46 H 4.351171 7.430384 6.361100 2.581155 3.053565 47 H 4.501218 8.586115 6.690164 3.872754 2.513857 48 H 3.199967 7.619240 5.749622 3.675951 2.478454 36 37 38 39 40 36 H 0.000000 37 H 2.283556 0.000000 38 H 4.694997 2.453451 0.000000 39 H 6.291093 4.941749 4.287088 0.000000 40 H 4.752804 4.282704 4.941461 2.469768 0.000000 41 H 8.189366 8.841138 10.147736 7.409396 5.483268 42 H 10.990028 12.191737 13.895888 11.621835 9.514017 43 H 9.595148 11.060885 13.042050 11.528055 9.220034 44 H 5.530406 6.675698 8.660000 8.024445 5.823812 45 H 4.820561 5.442126 7.169048 6.361080 4.323319 46 H 5.807049 6.822091 8.376479 6.278602 3.953120 47 H 5.430832 6.960023 8.834572 7.472831 5.096739 48 H 6.718932 8.081146 9.867296 7.989591 5.618343 41 42 43 44 45 41 H 0.000000 42 H 4.275929 0.000000 43 H 4.940800 2.519934 0.000000 44 H 4.640669 6.229935 4.702390 0.000000 45 H 4.474393 7.182397 6.118840 1.768791 0.000000 46 H 3.382040 6.440510 6.187224 4.648653 4.319710 47 H 4.731611 6.820511 6.074855 4.775410 4.899776 48 H 3.324442 5.108106 4.707145 4.427838 4.770880 46 47 48 46 H 0.000000 47 H 1.770494 0.000000 48 H 1.767592 1.767883 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393427 0.0703517 0.0656439 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.7056863571 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.6658638034 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65150.chk" B after Tr= 0.000023 0.000016 -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= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 2999 2894. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1305 831. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54787844 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 -0.000000297 0.000000534 -0.000000608 2 9 0.000000983 0.000001061 0.000000248 3 9 0.000000941 0.000000791 0.000000506 4 8 0.000000059 0.000000091 0.000000078 5 7 0.000000966 -0.000000260 0.000000744 6 7 0.000000454 -0.000000403 0.000000879 7 7 0.000001266 -0.000000165 0.000001363 8 7 -0.000000432 0.000000001 -0.000000426 9 7 -0.000002135 -0.000002310 -0.000000554 10 6 0.000000990 -0.000000582 0.000001155 11 6 0.000001191 0.000000217 0.000000943 12 6 0.000000526 0.000000279 0.000000377 13 6 0.000000392 0.000000071 0.000000083 14 6 0.000000047 0.000000726 -0.000000236 15 6 -0.000000091 0.000000779 -0.000000623 16 6 -0.000000207 0.000000318 -0.000000393 17 6 -0.000000763 0.000000019 -0.000000626 18 6 -0.000000663 -0.000000209 -0.000000582 19 6 -0.000001841 -0.000001845 -0.000000483 20 6 -0.000000983 -0.000000692 -0.000000485 21 6 -0.000001283 -0.000000929 -0.000000549 22 6 -0.000001599 -0.000001317 -0.000000569 23 6 -0.000001511 -0.000001598 -0.000000550 24 6 -0.000001306 -0.000001281 -0.000000428 25 6 -0.000001097 -0.000000775 -0.000000522 26 6 0.000000626 0.000000696 0.000000254 27 6 0.000000692 0.000000587 0.000000257 28 6 0.000001160 0.000000747 0.000000362 29 6 0.000001252 0.000001205 0.000000478 30 6 0.000001287 0.000001287 0.000000366 31 6 0.000000985 0.000000969 0.000000342 32 1 0.000000975 -0.000000824 0.000001394 33 1 0.000001244 0.000000390 0.000000924 34 1 -0.000000127 -0.000000155 -0.000000025 35 1 0.000000324 0.000000903 -0.000000267 36 1 -0.000000872 -0.000000004 -0.000000778 37 1 -0.000001184 -0.000000825 -0.000000607 38 1 -0.000001710 -0.000001530 -0.000000595 39 1 -0.000001388 -0.000001393 -0.000000446 40 1 -0.000000894 -0.000000660 -0.000000404 41 1 0.000000458 0.000000288 0.000000233 42 1 0.000001539 0.000001391 0.000000545 43 1 0.000001529 0.000001516 0.000000454 44 1 0.000000574 0.000000378 0.000000338 45 1 0.000000214 -0.000000157 0.000000310 46 1 -0.000000234 0.000000569 -0.000000562 47 1 -0.000000200 0.000001032 -0.000000838 48 1 0.000000146 0.000001068 -0.000000476 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002310 RMS 0.000000861 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 0.000000038 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= 5.46D-12 DEPred=-1.92D-11 R=-2.84D-01 Trust test=-2.84D-01 RLast= 1.40D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00173 0.00196 0.00310 0.00371 0.00691 Eigenvalues --- 0.00860 0.01142 0.01376 0.01700 0.01776 Eigenvalues --- 0.01839 0.01878 0.01945 0.02113 0.02127 Eigenvalues --- 0.02183 0.02194 0.02222 0.02231 0.02237 Eigenvalues --- 0.02247 0.02257 0.02267 0.02281 0.02296 Eigenvalues --- 0.02310 0.02319 0.02320 0.02335 0.02404 Eigenvalues --- 0.02503 0.02589 0.02658 0.03770 0.04565 Eigenvalues --- 0.04861 0.05001 0.05392 0.05463 0.05590 Eigenvalues --- 0.05706 0.06019 0.06601 0.06758 0.07133 Eigenvalues --- 0.07617 0.08081 0.08322 0.09526 0.12798 Eigenvalues --- 0.15292 0.15551 0.15887 0.15922 0.15996 Eigenvalues --- 0.16001 0.16001 0.16003 0.16006 0.16021 Eigenvalues --- 0.16031 0.16130 0.16233 0.16700 0.17182 Eigenvalues --- 0.19021 0.19625 0.20968 0.22059 0.22245 Eigenvalues --- 0.22712 0.23006 0.23139 0.23777 0.24111 Eigenvalues --- 0.24488 0.24647 0.24897 0.25001 0.25008 Eigenvalues --- 0.25607 0.25786 0.26023 0.26425 0.27438 Eigenvalues --- 0.29720 0.29863 0.30634 0.30965 0.32535 Eigenvalues --- 0.33769 0.34294 0.34803 0.34988 0.35047 Eigenvalues --- 0.35136 0.35329 0.35526 0.35894 0.35955 Eigenvalues --- 0.35992 0.36022 0.36034 0.36084 0.36179 Eigenvalues --- 0.36504 0.36575 0.36637 0.37341 0.38356 Eigenvalues --- 0.39233 0.41306 0.41933 0.42929 0.43212 Eigenvalues --- 0.43499 0.44250 0.46140 0.46472 0.47200 Eigenvalues --- 0.47266 0.47540 0.48007 0.48353 0.48635 Eigenvalues --- 0.48856 0.50051 0.51082 0.52332 0.52822 Eigenvalues --- 0.53079 0.53695 0.54955 0.56202 0.60955 Eigenvalues --- 0.64658 0.68365 1.29424 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 126 125 124 123 122 121 120 119 118 117 RFO step: Lambda=-3.79666013D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.44219 0.55781 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002685 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27545 -0.00000 -0.00000 0.00000 -0.00000 3.27545 R2 3.23734 -0.00000 -0.00000 -0.00000 -0.00000 3.23734 R3 2.56532 -0.00000 0.00000 0.00000 0.00000 2.56532 R4 2.53478 -0.00000 -0.00000 -0.00000 -0.00000 2.53478 R5 2.65006 -0.00000 -0.00000 -0.00000 -0.00000 2.65006 R6 1.83392 0.00000 -0.00000 0.00000 0.00000 1.83392 R7 2.54775 -0.00000 -0.00000 -0.00000 -0.00000 2.54775 R8 2.54093 0.00000 0.00000 0.00000 0.00000 2.54093 R9 2.72097 -0.00000 -0.00000 -0.00000 -0.00000 2.72097 R10 2.49165 -0.00000 0.00000 -0.00000 0.00000 2.49165 R11 2.56303 -0.00000 0.00000 -0.00000 0.00000 2.56303 R12 2.48691 -0.00000 -0.00000 0.00000 -0.00000 2.48691 R13 2.45779 0.00000 -0.00000 -0.00000 -0.00000 2.45779 R14 2.60049 0.00000 0.00000 0.00000 0.00000 2.60049 R15 2.18994 -0.00000 0.00000 -0.00000 0.00000 2.18994 R16 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R17 2.03596 0.00000 -0.00000 0.00000 0.00000 2.03596 R18 2.92436 0.00000 0.00000 0.00000 0.00000 2.92436 R19 2.05397 0.00000 -0.00000 0.00000 0.00000 2.05397 R20 2.05527 0.00000 -0.00000 0.00000 -0.00000 2.05527 R21 2.95011 -0.00000 -0.00000 -0.00000 -0.00000 2.95011 R22 2.86655 0.00000 0.00000 0.00000 0.00000 2.86655 R23 2.88940 0.00000 0.00000 0.00000 0.00000 2.88940 R24 2.83308 -0.00000 0.00000 -0.00000 0.00000 2.83308 R25 2.06002 -0.00000 0.00000 0.00000 0.00000 2.06002 R26 2.05621 0.00000 0.00000 0.00000 0.00000 2.05621 R27 2.05719 -0.00000 -0.00000 -0.00000 -0.00000 2.05719 R28 2.05700 -0.00000 -0.00000 -0.00000 -0.00000 2.05700 R29 2.58350 0.00000 0.00000 0.00000 0.00000 2.58350 R30 2.03345 -0.00000 -0.00000 -0.00000 -0.00000 2.03345 R31 2.77062 0.00000 0.00000 0.00000 0.00000 2.77062 R32 2.69818 -0.00000 -0.00000 0.00000 -0.00000 2.69818 R33 2.64210 0.00000 0.00000 0.00000 0.00000 2.64210 R34 2.64100 0.00000 0.00000 0.00000 0.00000 2.64100 R35 2.61008 0.00000 -0.00000 0.00000 -0.00000 2.61008 R36 2.04280 -0.00000 -0.00000 -0.00000 -0.00000 2.04280 R37 2.64216 0.00000 0.00000 0.00000 0.00000 2.64216 R38 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R39 2.63992 0.00000 -0.00000 0.00000 -0.00000 2.63992 R40 2.61246 0.00000 0.00000 0.00000 0.00000 2.61246 R41 2.04150 0.00000 -0.00000 0.00000 0.00000 2.04150 R42 2.04052 -0.00000 -0.00000 -0.00000 -0.00000 2.04052 R43 2.62831 0.00000 0.00000 0.00000 0.00000 2.62831 R44 2.62607 0.00000 -0.00000 -0.00000 -0.00000 2.62607 R45 2.61276 -0.00000 -0.00000 -0.00000 -0.00000 2.61276 R46 2.03734 0.00000 0.00000 0.00000 0.00000 2.03734 R47 2.61238 0.00000 0.00000 0.00000 0.00000 2.61238 R48 2.62243 0.00000 -0.00000 0.00000 -0.00000 2.62243 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60803 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000169 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-2.209371D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901149 8.086286 6.690735 2 9 0 -1.728370 11.014381 3.034127 3 9 0 2.309235 9.219943 -0.088455 4 8 0 1.183025 8.321561 4.465791 5 7 0 1.082102 11.276535 4.991512 6 7 0 2.353299 11.065668 5.388072 7 7 0 2.189111 12.999838 4.228909 8 7 0 -0.473191 7.322538 6.508629 9 7 0 3.562758 4.012992 12.045125 10 6 0 2.973046 12.125790 4.907899 11 6 0 1.006466 12.426896 4.299480 12 6 0 0.044186 10.308589 5.234526 13 6 0 0.064049 9.132852 4.228538 14 6 0 -1.251568 8.307418 4.386443 15 6 0 -1.243534 7.077580 3.477986 16 6 0 -1.419508 7.883122 5.814510 17 6 0 -2.169788 7.365900 8.062214 18 6 0 -0.873569 7.026031 7.791395 19 6 0 2.812861 4.525972 11.325765 20 6 0 0.072006 6.389152 8.713280 21 6 0 -0.186729 6.321752 10.085615 22 6 0 0.705724 5.710486 10.944438 23 6 0 1.886740 5.156823 10.440906 24 6 0 2.159058 5.225007 9.072416 25 6 0 1.257279 5.835934 8.221094 26 6 0 0.181200 9.636755 2.802573 27 6 0 1.215630 9.197573 1.983111 28 6 0 1.303583 9.659259 0.682832 29 6 0 0.394441 10.553036 0.148337 30 6 0 -0.638784 11.002662 0.958323 31 6 0 -0.723226 10.538855 2.255419 32 1 0 4.028620 12.277118 5.059663 33 1 0 0.081381 12.794391 3.887263 34 1 0 1.035049 7.887700 5.321172 35 1 0 -2.084295 8.956773 4.115794 36 1 0 -2.728245 7.215778 8.969675 37 1 0 -1.085720 6.764848 10.490641 38 1 0 0.501051 5.664424 12.004127 39 1 0 3.072601 4.797671 8.685242 40 1 0 1.460724 5.884191 7.161734 41 1 0 1.945489 8.504568 2.369603 42 1 0 0.500681 10.889585 -0.871969 43 1 0 -1.373829 11.707987 0.599932 44 1 0 -0.910521 10.826674 5.195702 45 1 0 0.187954 9.910935 6.236566 46 1 0 -0.383980 6.452761 3.711918 47 1 0 -2.151513 6.493594 3.618077 48 1 0 -1.181186 7.376828 2.433268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829071 0.000000 3 F 8.625004 5.410432 0.000000 4 O 4.656845 4.216297 4.776672 0.000000 5 N 5.378786 3.434943 5.616181 3.003072 0.000000 6 N 6.179229 4.712081 5.779359 3.122542 1.348209 7 N 7.490950 4.551506 5.739483 4.791096 2.185591 8 N 2.551755 5.222771 7.406994 2.813234 4.511615 9 N 9.329700 12.578297 13.263009 9.037322 10.424306 10 C 7.348623 5.181657 5.817916 4.227504 2.074583 11 C 6.310979 3.328009 5.588893 4.112494 1.344604 12 C 3.966633 2.912362 5.886402 2.415820 1.439876 13 C 3.993760 2.859989 4.866710 1.402351 2.492777 14 C 2.842495 3.063290 5.791091 2.435926 3.824628 15 C 3.753255 3.991300 5.470959 2.900247 5.032948 16 C 1.733293 4.198894 7.108841 2.963857 4.295420 17 C 1.713126 6.227995 9.483276 5.008882 5.941134 18 C 2.539030 6.266515 8.776988 4.119176 5.452593 19 C 8.173693 11.466188 12.351980 8.007628 9.417451 20 C 3.976255 7.542339 9.512577 4.796846 6.225622 21 C 4.691148 8.609349 10.869270 6.120284 7.218704 22 C 6.062009 9.830011 11.688125 7.001314 8.158424 23 C 6.750512 10.111398 11.294020 6.797998 8.233724 24 C 6.282119 9.224417 9.995180 5.635803 7.377981 25 C 4.969770 7.914231 9.033645 4.504016 6.329378 26 C 5.198330 2.365994 3.613904 2.345141 2.879576 27 C 6.351736 3.615600 2.342618 2.632899 3.659288 28 C 7.499927 4.069113 1.341349 4.014318 4.607533 29 C 7.729731 3.612056 2.345132 4.923592 4.944965 30 C 6.817924 2.344418 3.600646 4.775942 4.393526 31 C 5.516382 1.357507 4.053282 3.665506 3.359998 32 H 8.261063 6.232194 6.229424 4.908822 3.112520 33 H 6.238685 2.677961 5.791920 4.642685 2.127133 34 H 4.172384 4.758486 5.715110 0.970468 3.405157 35 H 2.838189 2.351688 6.086712 3.346844 4.021722 36 H 2.445659 7.117574 10.556638 6.066775 6.843557 37 H 4.413759 8.606458 11.378510 6.623396 7.436074 38 H 6.758144 10.679572 12.733491 8.021968 9.000565 39 H 7.104839 9.676358 9.854795 5.813094 7.718899 40 H 4.908869 7.316167 8.025737 3.644996 5.824997 41 H 6.506692 4.498666 2.585754 2.238046 3.911988 42 H 8.753595 4.499093 2.583111 5.962552 5.904930 43 H 7.248952 2.555797 4.497688 5.740231 5.050121 44 H 3.702357 2.318732 6.393022 3.345339 2.052953 45 H 3.616376 3.891722 6.706951 2.579131 2.052930 46 H 4.228226 4.803661 5.417890 2.552693 5.201495 47 H 3.541164 4.577942 6.408559 3.896052 5.934569 48 H 4.646248 3.727228 4.683930 3.257785 5.184091 6 7 8 9 10 6 N 0.000000 7 N 2.260892 0.000000 8 N 4.822418 6.672085 0.000000 9 N 9.773401 11.989309 7.608860 0.000000 10 C 1.318526 1.356297 6.124550 10.821517 0.000000 11 C 2.202711 1.316014 5.755363 11.718508 2.080451 12 C 2.434902 3.585358 3.287479 9.919634 3.462243 13 C 3.212626 4.412423 2.960520 9.977623 4.228649 14 C 4.648254 5.820816 2.465671 10.013751 5.718325 15 C 5.700042 6.886224 3.136595 10.290189 6.731168 16 C 4.954243 6.458874 1.300605 8.866873 6.173873 17 C 6.426324 8.089221 2.300858 7.743878 7.684725 18 C 5.701518 7.599848 1.376120 6.844970 7.008462 19 C 8.845056 11.070720 6.467126 1.158867 9.948461 20 C 6.175039 8.263952 2.455389 5.378910 7.470340 21 C 7.143065 9.194697 3.725380 4.819616 8.395223 22 C 7.890860 10.021648 4.864664 3.500805 9.095970 23 C 7.788662 10.009657 5.071725 2.586678 8.964414 24 C 6.908360 9.160156 4.231001 3.503762 8.101023 25 C 6.047925 8.253932 2.852553 4.823023 7.313235 26 C 3.666690 4.168509 4.417996 11.335185 4.292097 27 C 4.046953 4.522001 5.181523 11.559974 4.496371 28 C 5.021870 4.951595 6.523580 12.887431 5.169340 29 C 5.617361 5.085150 7.186252 13.940730 5.637038 30 C 5.345953 4.762608 6.661579 13.763197 5.468627 31 C 4.422223 4.293345 5.338259 12.521776 4.818344 32 H 2.093362 2.143891 6.849355 10.830950 1.077111 33 H 3.225294 2.145101 6.092642 12.481332 3.138543 34 H 3.441183 5.353397 2.001062 8.161753 4.678465 35 H 5.075270 5.883976 3.315425 10.918079 6.020531 36 H 7.312429 8.950453 3.339673 7.700191 8.550495 37 H 7.507337 9.423849 4.067263 5.621163 8.739582 38 H 8.739362 10.821824 5.822283 3.478930 9.910422 39 H 7.118744 9.376300 4.866748 3.484937 8.244972 40 H 5.548898 7.730747 2.497081 5.636261 6.806207 41 H 3.979535 4.870711 4.937483 10.789139 4.540052 42 H 6.530798 5.772601 8.255028 14.950423 6.406846 43 H 6.101667 5.247180 7.413233 14.648388 6.134204 44 H 3.278208 3.907052 3.767494 10.646646 4.105195 45 H 2.596549 4.192450 2.685318 8.939485 3.798378 46 H 5.619706 7.053531 2.930198 9.537900 6.699496 47 H 6.658083 7.845084 3.443720 10.479571 7.723107 48 H 5.901779 6.797167 4.136759 11.234242 6.777469 11 12 13 14 15 11 C 0.000000 12 C 2.507492 0.000000 13 C 3.426939 1.547503 0.000000 14 C 4.698551 2.530397 1.561129 0.000000 15 C 5.861104 3.896547 2.548969 1.529006 0.000000 16 C 5.369036 2.891656 2.505609 1.499202 2.477743 17 C 7.061193 4.642943 4.775900 3.903956 4.685746 18 C 6.700548 4.260873 4.244028 3.657667 4.329552 19 C 10.726432 8.843495 8.896625 8.886681 9.195253 20 C 7.537188 5.240658 5.257458 4.914581 5.441772 21 C 8.495637 6.283411 6.501578 6.128401 6.734156 22 C 9.452834 7.360929 7.564896 7.319996 7.836865 23 C 9.557508 7.552621 7.597666 7.512106 7.872113 24 C 8.716455 6.711549 6.566846 6.564447 6.804947 25 C 7.673510 5.513242 5.313565 5.206448 5.503892 26 C 3.272106 2.526763 1.516911 2.515673 3.005899 27 C 3.979679 3.630198 2.524335 3.557449 3.574424 28 C 4.563796 4.767141 3.792832 4.698192 4.578838 29 C 4.595423 5.104092 4.332911 5.070867 5.084124 30 C 3.987307 4.385670 3.832032 4.403618 4.703264 31 C 3.276388 3.084968 2.547518 3.130451 3.707535 32 H 3.119893 4.447628 5.127865 6.640190 7.571823 33 H 1.077384 2.827669 3.677450 4.707320 5.882587 34 H 4.652846 2.617254 1.920180 2.505693 3.040653 35 H 4.650623 2.758514 2.158494 1.090114 2.155236 36 H 7.931869 5.585982 5.826703 4.937435 5.690528 37 H 8.646763 6.439063 6.792890 6.298274 7.021398 38 H 10.263921 8.222195 8.525301 8.251436 8.816783 39 H 9.039298 7.172793 6.907054 7.035370 7.137403 40 H 7.155826 5.029514 4.594359 4.575018 4.723048 41 H 4.471113 3.882941 2.718491 3.785193 3.665334 42 H 5.418766 6.151035 5.412202 6.114644 6.041174 43 H 4.457498 5.044655 4.676066 5.090824 5.453517 44 H 2.653067 1.086915 2.180419 2.667933 4.137288 45 H 3.279074 1.087603 2.157068 2.840148 4.205570 46 H 6.161887 4.167622 2.765956 2.155793 1.088097 47 H 6.755828 4.689157 3.499580 2.165697 1.088619 48 H 5.811347 4.236013 2.803074 2.164681 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.425409 0.000000 18 C 2.222775 1.367128 0.000000 19 C 7.717340 6.598693 5.686108 0.000000 20 C 3.586004 2.530526 1.466151 4.220048 0.000000 21 C 4.711683 3.019424 2.496238 3.709493 1.398137 22 C 5.962643 4.395018 3.763842 2.447143 2.416661 23 C 6.306149 5.195538 4.258303 1.427813 2.792236 24 C 5.521382 4.933847 3.752536 2.448201 2.416609 25 C 4.140993 3.756439 2.478202 3.711443 1.397559 26 C 3.835266 6.192557 5.728592 10.280591 6.745022 27 C 4.832324 7.195247 6.543432 10.566938 7.381753 28 C 6.074867 8.472253 7.887049 11.912202 8.757767 29 C 6.521071 8.908566 8.512576 12.927070 9.528911 30 C 5.824398 8.126209 7.909462 12.702174 9.051467 31 C 4.494981 6.773408 6.558168 11.442458 7.717280 32 H 7.039822 8.459057 7.685553 10.041034 7.979465 33 H 5.485209 7.208779 7.030516 11.452469 8.019827 34 H 2.503648 4.249302 3.238409 7.107529 3.831383 35 H 2.116673 4.255869 4.324773 9.777413 5.690272 36 H 3.480403 1.076056 2.205487 6.594701 2.930948 37 H 4.819559 2.726486 2.720139 4.572629 2.154179 38 H 6.850002 5.056390 4.635802 2.664717 3.396908 39 H 6.159558 5.870827 4.619178 2.667142 3.396641 40 H 3.755858 4.023300 2.673797 4.583905 2.142620 41 H 4.855593 7.116031 6.287208 9.838414 6.944578 42 H 7.578585 9.968319 9.584857 13.950859 10.597861 43 H 6.467110 8.670232 8.595819 13.570306 9.808510 44 H 3.050654 4.666862 4.602595 9.546732 5.747201 45 H 2.621849 3.920350 3.444851 7.860529 4.307031 46 H 2.745750 4.790408 4.148550 8.479562 5.022509 47 H 2.700173 4.528974 4.396955 9.376833 5.560220 48 H 3.427233 5.715110 5.378402 10.156589 6.479548 21 22 23 24 25 21 C 0.000000 22 C 1.381194 0.000000 23 C 2.404696 1.398172 0.000000 24 C 2.780672 2.419160 1.396986 0.000000 25 C 2.407824 2.781466 2.405197 1.382456 0.000000 26 C 8.010451 9.054319 9.017915 7.917473 6.705563 27 C 8.711344 9.629390 9.397464 8.181050 7.086239 28 C 10.088225 11.011394 10.762528 9.527830 8.452535 29 C 10.816238 11.836511 11.716785 10.542341 9.389620 30 C 10.267557 11.381446 11.422411 10.346387 9.112518 31 C 8.909756 10.042614 10.138066 9.111311 7.850424 32 H 8.859782 9.422997 9.178454 8.326447 7.691803 33 H 8.965852 10.018744 10.224578 9.407344 8.281604 34 H 5.161865 6.039026 5.864703 4.735521 3.559309 35 H 6.795796 8.059340 8.379485 7.516663 6.144855 36 H 2.916146 4.237657 5.263260 5.278206 4.283544 37 H 1.081002 2.127647 3.379901 3.861484 3.391662 38 H 2.141451 1.080256 2.149756 3.396617 3.861688 39 H 3.860971 3.396955 2.148863 1.080315 2.142152 40 H 3.384470 3.861223 3.385782 2.138434 1.079798 41 H 8.297462 9.103390 8.738236 7.465175 6.468013 42 H 11.891437 12.903200 12.758011 11.564102 10.430515 43 H 10.972644 12.136860 12.263516 11.238030 9.974260 44 H 6.688007 7.863561 8.214867 7.471941 6.225741 45 H 5.276154 6.330554 6.569926 5.821101 4.656978 46 H 6.378094 7.351719 7.219065 6.058825 4.838066 47 H 6.761579 7.902698 8.040239 7.066835 5.765428 48 H 7.788487 8.875649 8.857926 7.737303 6.466792 26 27 28 29 30 26 C 0.000000 27 C 1.390842 0.000000 28 C 2.398655 1.382612 0.000000 29 C 2.816027 2.424465 1.382412 0.000000 30 C 2.437074 2.783414 2.377692 1.387731 0.000000 31 C 1.389658 2.373258 2.711950 2.385199 1.380110 32 H 5.183494 5.182825 5.782358 6.348295 6.342704 33 H 3.340236 4.224856 4.646634 4.370497 3.508221 34 H 3.183017 3.590407 4.972396 5.854282 5.615973 35 H 2.705438 3.936473 4.874057 4.942965 4.030482 36 H 7.235963 8.264003 9.534045 9.935012 9.104290 37 H 8.304176 9.142889 10.501405 11.113258 10.441451 38 H 10.027478 10.649625 12.032226 12.824572 12.320949 39 H 8.147560 8.229583 9.529062 10.638398 10.582134 40 H 5.892471 6.152780 7.500133 8.492515 8.311979 41 H 2.140567 1.078112 2.142557 3.396468 3.861432 42 H 3.895370 3.394929 2.139103 1.079619 2.158967 43 H 3.399962 3.862728 3.372343 2.159775 1.079916 44 H 2.887011 4.182730 5.160534 5.220508 4.249728 45 H 3.444928 4.433607 5.670266 6.125476 5.453000 46 H 3.359190 3.616838 4.722801 5.487923 5.324360 47 H 3.998257 4.617604 5.529447 5.916083 5.449251 48 H 2.664536 3.043432 3.800999 4.218033 3.951751 31 32 33 34 35 31 C 0.000000 32 H 5.784927 0.000000 33 H 2.897887 4.150035 0.000000 34 H 4.418031 5.319478 5.200115 0.000000 35 H 2.795798 7.020207 4.412447 3.510863 0.000000 36 H 7.755268 9.303794 8.052691 5.284453 5.196720 37 H 9.066059 9.275620 9.017878 5.699287 6.814717 38 H 10.967964 10.217488 10.811847 7.063285 8.930250 39 H 9.418711 8.366656 9.793648 5.001686 8.048078 40 H 7.106860 7.202938 7.770175 2.753710 5.593359 41 H 3.357589 5.080157 4.917395 3.149792 4.415068 42 H 3.376613 7.039592 5.143383 6.903033 5.941014 43 H 2.128565 7.028482 3.755589 6.533559 4.520534 44 H 2.960268 5.149506 2.562771 3.526833 2.457738 45 H 4.132077 4.662042 3.720874 2.376761 3.251340 46 H 4.351165 7.430382 6.361098 2.581161 3.053565 47 H 4.501219 8.586115 6.690165 3.872756 2.513859 48 H 3.199964 7.619243 5.749623 3.675959 2.478452 36 37 38 39 40 36 H 0.000000 37 H 2.283542 0.000000 38 H 4.694992 2.453449 0.000000 39 H 6.291102 4.941749 4.287088 0.000000 40 H 4.752814 4.282704 4.941461 2.469767 0.000000 41 H 8.189367 8.841160 10.147752 7.409370 5.483237 42 H 10.990031 12.191761 13.895904 11.621810 9.513992 43 H 9.595154 11.060911 13.042066 11.528029 9.220008 44 H 5.530422 6.675740 8.660024 8.024402 5.823764 45 H 4.820579 5.442175 7.169076 6.361027 4.323256 46 H 5.807047 6.822091 8.376484 6.278632 3.953155 47 H 5.430817 6.960002 8.834560 7.472863 5.096777 48 H 6.718925 8.081144 9.867299 7.989614 5.618367 41 42 43 44 45 41 H 0.000000 42 H 4.275929 0.000000 43 H 4.940800 2.519933 0.000000 44 H 4.640669 6.229935 4.702390 0.000000 45 H 4.474393 7.182397 6.118840 1.768791 0.000000 46 H 3.382032 6.440501 6.187217 4.648653 4.319713 47 H 4.731609 6.820512 6.074857 4.775410 4.899776 48 H 3.324447 5.108104 4.707140 4.427837 4.770882 46 47 48 46 H 0.000000 47 H 1.770494 0.000000 48 H 1.767593 1.767883 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393424 0.0703519 0.0656439 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.7056155543 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.6657930039 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65150.chk" B after Tr= -0.000012 -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= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 3.02D-15 for 1367 31. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3141 1777. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54787844 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 -0.000000279 0.000000528 -0.000000618 2 9 0.000000979 0.000001059 0.000000254 3 9 0.000001018 0.000000761 0.000000448 4 8 0.000000091 0.000000024 0.000000073 5 7 0.000000720 -0.000000032 0.000000690 6 7 0.000000683 -0.000000510 0.000000906 7 7 0.000001199 -0.000000202 0.000001275 8 7 -0.000000460 -0.000000057 -0.000000321 9 7 -0.000002078 -0.000002305 -0.000000499 10 6 0.000001007 -0.000000536 0.000001226 11 6 0.000001142 0.000000141 0.000000964 12 6 0.000000446 0.000000092 0.000000364 13 6 0.000000348 0.000000383 0.000000082 14 6 0.000000126 0.000000647 -0.000000272 15 6 -0.000000056 0.000000812 -0.000000577 16 6 -0.000000282 0.000000385 -0.000000468 17 6 -0.000000567 0.000000004 -0.000000653 18 6 -0.000000735 -0.000000254 -0.000000433 19 6 -0.000001898 -0.000001917 -0.000000546 20 6 -0.000001033 -0.000000643 -0.000000588 21 6 -0.000001217 -0.000000915 -0.000000606 22 6 -0.000001513 -0.000001319 -0.000000572 23 6 -0.000001603 -0.000001489 -0.000000564 24 6 -0.000001388 -0.000001263 -0.000000483 25 6 -0.000001095 -0.000000861 -0.000000408 26 6 0.000000662 0.000000651 0.000000212 27 6 0.000000672 0.000000579 0.000000293 28 6 0.000000982 0.000000844 0.000000416 29 6 0.000001300 0.000001182 0.000000472 30 6 0.000001298 0.000001244 0.000000424 31 6 0.000001023 0.000000952 0.000000283 32 1 0.000000999 -0.000000820 0.000001406 33 1 0.000001332 0.000000396 0.000000944 34 1 -0.000000133 -0.000000152 -0.000000027 35 1 0.000000308 0.000000895 -0.000000261 36 1 -0.000000858 -0.000000031 -0.000000754 37 1 -0.000001199 -0.000000768 -0.000000601 38 1 -0.000001689 -0.000001508 -0.000000624 39 1 -0.000001422 -0.000001408 -0.000000422 40 1 -0.000000909 -0.000000674 -0.000000427 41 1 0.000000465 0.000000299 0.000000238 42 1 0.000001539 0.000001385 0.000000561 43 1 0.000001520 0.000001517 0.000000458 44 1 0.000000630 0.000000364 0.000000332 45 1 0.000000229 -0.000000135 0.000000288 46 1 -0.000000255 0.000000571 -0.000000576 47 1 -0.000000226 0.000001030 -0.000000834 48 1 0.000000176 0.000001055 -0.000000479 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002305 RMS 0.000000859 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000091 RMS 0.000000020 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= -9.37D-11 DEPred=-2.21D-11 R= 4.24D+00 Trust test= 4.24D+00 RLast= 7.78D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00173 0.00196 0.00310 0.00371 0.00691 Eigenvalues --- 0.00860 0.01142 0.01376 0.01700 0.01776 Eigenvalues --- 0.01839 0.01878 0.01945 0.02113 0.02127 Eigenvalues --- 0.02183 0.02194 0.02222 0.02231 0.02237 Eigenvalues --- 0.02247 0.02257 0.02267 0.02281 0.02296 Eigenvalues --- 0.02310 0.02319 0.02320 0.02335 0.02404 Eigenvalues --- 0.02503 0.02589 0.02658 0.03770 0.04565 Eigenvalues --- 0.04861 0.05001 0.05392 0.05463 0.05590 Eigenvalues --- 0.05706 0.06019 0.06601 0.06758 0.07133 Eigenvalues --- 0.07617 0.08081 0.08322 0.09526 0.12798 Eigenvalues --- 0.15292 0.15551 0.15887 0.15922 0.15996 Eigenvalues --- 0.16001 0.16001 0.16003 0.16006 0.16021 Eigenvalues --- 0.16031 0.16130 0.16233 0.16700 0.17182 Eigenvalues --- 0.19021 0.19625 0.20968 0.22059 0.22245 Eigenvalues --- 0.22712 0.23006 0.23139 0.23777 0.24111 Eigenvalues --- 0.24488 0.24647 0.24897 0.25001 0.25008 Eigenvalues --- 0.25607 0.25786 0.26023 0.26425 0.27438 Eigenvalues --- 0.29720 0.29863 0.30634 0.30965 0.32535 Eigenvalues --- 0.33769 0.34294 0.34803 0.34988 0.35047 Eigenvalues --- 0.35136 0.35329 0.35526 0.35894 0.35955 Eigenvalues --- 0.35992 0.36022 0.36034 0.36084 0.36179 Eigenvalues --- 0.36504 0.36575 0.36637 0.37341 0.38356 Eigenvalues --- 0.39233 0.41306 0.41933 0.42929 0.43212 Eigenvalues --- 0.43499 0.44250 0.46140 0.46472 0.47200 Eigenvalues --- 0.47266 0.47540 0.48007 0.48353 0.48635 Eigenvalues --- 0.48856 0.50051 0.51082 0.52332 0.52822 Eigenvalues --- 0.53079 0.53695 0.54955 0.56202 0.60955 Eigenvalues --- 0.64658 0.68365 1.29424 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 127 126 125 124 123 122 121 120 119 118 RFO step: Lambda=-7.68454503D-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= 1.72891031D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002557 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27545 -0.00000 0.00000 -0.00000 -0.00000 3.27545 R2 3.23734 0.00000 0.00000 0.00000 0.00000 3.23734 R3 2.56532 0.00000 0.00000 -0.00000 -0.00000 2.56532 R4 2.53478 0.00000 0.00000 0.00000 0.00000 2.53478 R5 2.65006 -0.00000 0.00000 0.00000 0.00000 2.65006 R6 1.83392 0.00000 0.00000 0.00000 0.00000 1.83392 R7 2.54775 0.00000 0.00000 0.00000 0.00000 2.54775 R8 2.54093 -0.00000 0.00000 -0.00000 -0.00000 2.54093 R9 2.72097 0.00000 0.00000 0.00000 0.00000 2.72097 R10 2.49165 0.00000 0.00000 -0.00000 -0.00000 2.49165 R11 2.56303 0.00000 0.00000 0.00000 0.00000 2.56303 R12 2.48691 -0.00000 0.00000 -0.00000 -0.00000 2.48691 R13 2.45779 0.00000 0.00000 0.00000 0.00000 2.45779 R14 2.60049 -0.00000 0.00000 -0.00000 -0.00000 2.60049 R15 2.18994 0.00000 0.00000 0.00000 0.00000 2.18994 R16 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R17 2.03596 -0.00000 0.00000 -0.00000 -0.00000 2.03596 R18 2.92436 -0.00000 0.00000 -0.00000 -0.00000 2.92436 R19 2.05397 -0.00000 0.00000 -0.00000 -0.00000 2.05397 R20 2.05527 -0.00000 0.00000 0.00000 0.00000 2.05527 R21 2.95011 0.00000 0.00000 0.00000 0.00000 2.95011 R22 2.86655 -0.00000 0.00000 -0.00000 -0.00000 2.86655 R23 2.88940 0.00000 0.00000 -0.00000 -0.00000 2.88940 R24 2.83308 -0.00000 0.00000 -0.00000 -0.00000 2.83308 R25 2.06002 -0.00000 0.00000 -0.00000 -0.00000 2.06002 R26 2.05621 -0.00000 0.00000 -0.00000 -0.00000 2.05621 R27 2.05719 0.00000 0.00000 0.00000 0.00000 2.05719 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58350 -0.00000 0.00000 -0.00000 -0.00000 2.58350 R30 2.03345 0.00000 0.00000 0.00000 0.00000 2.03345 R31 2.77062 -0.00000 0.00000 -0.00000 -0.00000 2.77062 R32 2.69818 0.00000 0.00000 0.00000 0.00000 2.69818 R33 2.64210 -0.00000 0.00000 -0.00000 -0.00000 2.64210 R34 2.64100 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 -0.00000 -0.00000 -0.01415 D103 -0.00351 0.00000 0.00000 -0.00000 -0.00000 -0.00351 D104 3.13152 -0.00000 0.00000 -0.00000 -0.00000 3.13152 D105 0.03077 -0.00000 0.00000 0.00000 0.00000 0.03077 D106 -3.13430 -0.00000 0.00000 -0.00000 -0.00000 -3.13430 D107 -3.11498 0.00000 0.00000 0.00000 0.00000 -3.11498 D108 0.00313 0.00000 0.00000 0.00000 0.00000 0.00313 D109 -3.14026 -0.00000 0.00000 -0.00000 -0.00000 -3.14026 D110 -0.00066 -0.00000 0.00000 0.00000 0.00000 -0.00066 D111 0.00795 0.00000 0.00000 0.00000 0.00000 0.00795 D112 -3.13564 0.00000 0.00000 0.00000 0.00000 -3.13564 D113 -3.13826 0.00000 0.00000 0.00000 0.00000 -3.13826 D114 -0.00363 0.00000 0.00000 0.00000 0.00000 -0.00363 D115 0.00534 0.00000 0.00000 -0.00000 -0.00000 0.00534 D116 3.13996 -0.00000 0.00000 -0.00000 -0.00000 3.13996 D117 -0.00564 0.00000 0.00000 0.00000 0.00000 -0.00564 D118 3.13151 -0.00000 0.00000 -0.00000 -0.00000 3.13151 D119 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D120 -0.00302 0.00000 0.00000 -0.00000 -0.00000 -0.00302 D121 3.11986 -0.00000 0.00000 -0.00000 -0.00000 3.11986 D122 0.00151 -0.00000 0.00000 -0.00000 -0.00000 0.00151 D123 -0.01739 -0.00000 0.00000 -0.00000 -0.00000 -0.01739 D124 -3.13574 -0.00000 0.00000 0.00000 0.00000 -3.13574 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000161 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-5.695601D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901141 8.086296 6.690736 2 9 0 -1.728376 11.014372 3.034124 3 9 0 2.309247 9.219957 -0.088450 4 8 0 1.183030 8.321567 4.465794 5 7 0 1.082090 11.276541 4.991515 6 7 0 2.353288 11.065682 5.388076 7 7 0 2.189091 12.999851 4.228912 8 7 0 -0.473188 7.322531 6.508626 9 7 0 3.562747 4.012971 12.045122 10 6 0 2.973029 12.125807 4.907904 11 6 0 1.006448 12.426902 4.299482 12 6 0 0.044180 10.308589 5.234527 13 6 0 0.064051 9.132852 4.228538 14 6 0 -1.251562 8.307412 4.386440 15 6 0 -1.243519 7.077572 3.477986 16 6 0 -1.419504 7.883118 5.814508 17 6 0 -2.169781 7.365912 8.062216 18 6 0 -0.873564 7.026033 7.791394 19 6 0 2.812853 4.525955 11.325762 20 6 0 0.072008 6.389151 8.713279 21 6 0 -0.186706 6.321791 10.085619 22 6 0 0.705744 5.710520 10.944442 23 6 0 1.886735 5.156812 10.440904 24 6 0 2.159034 5.224957 9.072408 25 6 0 1.257258 5.835888 8.221087 26 6 0 0.181203 9.636757 2.802573 27 6 0 1.215637 9.197580 1.983114 28 6 0 1.303591 9.659267 0.682836 29 6 0 0.394445 10.553039 0.148338 30 6 0 -0.638785 11.002660 0.958322 31 6 0 -0.723227 10.538852 2.255417 32 1 0 4.028602 12.277142 5.059668 33 1 0 0.081362 12.794392 3.887263 34 1 0 1.035053 7.887703 5.321173 35 1 0 -2.084292 8.956762 4.115787 36 1 0 -2.728235 7.215795 8.969680 37 1 0 -1.085678 6.764924 10.490649 38 1 0 0.501087 5.664489 12.004136 39 1 0 3.072558 4.797586 8.685229 40 1 0 1.460686 5.884116 7.161722 41 1 0 1.945499 8.504579 2.369607 42 1 0 0.500686 10.889589 -0.871968 43 1 0 -1.373832 11.707981 0.599929 44 1 0 -0.910530 10.826669 5.195701 45 1 0 0.187949 9.910936 6.236566 46 1 0 -0.383965 6.452756 3.711925 47 1 0 -2.151498 6.493585 3.618071 48 1 0 -1.181164 7.376818 2.433268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829060 0.000000 3 F 8.625003 5.410432 0.000000 4 O 4.656841 4.216297 4.776673 0.000000 5 N 5.378768 3.434942 5.616181 3.003073 0.000000 6 N 6.179214 4.712080 5.779357 3.122543 1.348209 7 N 7.490931 4.551504 5.739481 4.791097 2.185591 8 N 2.551755 5.222772 7.406995 2.813235 4.511620 9 N 9.329698 12.578302 13.263013 9.037326 10.424322 10 C 7.348606 5.181655 5.817913 4.227506 2.074583 11 C 6.310959 3.328007 5.588893 4.112495 1.344604 12 C 3.966616 2.912362 5.886401 2.415820 1.439876 13 C 3.993753 2.859988 4.866710 1.402351 2.492778 14 C 2.842495 3.063290 5.791092 2.435926 3.824628 15 C 3.753265 3.991302 5.470962 2.900246 5.032948 16 C 1.733293 4.198891 7.108842 2.963857 4.295418 17 C 1.713126 6.227986 9.483276 5.008879 5.941119 18 C 2.539030 6.266512 8.776988 4.119175 5.452590 19 C 8.173691 11.466193 12.351984 8.007631 9.417465 20 C 3.976254 7.542338 9.512578 4.796846 6.225624 21 C 4.691147 8.609335 10.869260 6.120271 7.218677 22 C 6.062008 9.830001 11.688117 7.001304 8.158405 23 C 6.750511 10.111401 11.294023 6.798001 8.233735 24 C 6.282117 9.224432 9.995194 5.635820 7.378020 25 C 4.969768 7.914246 9.033659 4.504035 6.329417 26 C 5.198325 2.365994 3.613904 2.345141 2.879576 27 C 6.351733 3.615600 2.342618 2.632900 3.659288 28 C 7.499925 4.069113 1.341349 4.014318 4.607532 29 C 7.729727 3.612056 2.345132 4.923592 4.944964 30 C 6.817917 2.344418 3.600645 4.775942 4.393525 31 C 5.516374 1.357507 4.053282 3.665506 3.359998 32 H 8.261048 6.232192 6.229420 4.908823 3.112520 33 H 6.238665 2.677960 5.791921 4.642686 2.127133 34 H 4.172382 4.758486 5.715110 0.970468 3.405160 35 H 2.838189 2.351686 6.086712 3.346845 4.021722 36 H 2.445660 7.117565 10.556638 6.066772 6.843540 37 H 4.413759 8.606430 11.378490 6.623372 7.436020 38 H 6.758145 10.679553 12.733476 8.021952 9.000531 39 H 7.104837 9.676383 9.854819 5.813123 7.718961 40 H 4.908866 7.316195 8.025763 3.645036 5.825065 41 H 6.506691 4.498666 2.585754 2.238046 3.911988 42 H 8.753591 4.499093 2.583111 5.962552 5.904929 43 H 7.248944 2.555797 4.497688 5.740231 5.050120 44 H 3.702337 2.318733 6.393022 3.345339 2.052953 45 H 3.616359 3.891723 6.706950 2.579130 2.052930 46 H 4.228232 4.803664 5.417900 2.552694 5.201497 47 H 3.541181 4.577941 6.408560 3.896053 5.934569 48 H 4.646259 3.727232 4.683928 3.257779 5.184090 6 7 8 9 10 6 N 0.000000 7 N 2.260892 0.000000 8 N 4.822425 6.672090 0.000000 9 N 9.773422 11.989332 7.608860 0.000000 10 C 1.318526 1.356297 6.124557 10.821541 0.000000 11 C 2.202711 1.316014 5.755367 11.718525 2.080451 12 C 2.434902 3.585358 3.287483 9.919644 3.462243 13 C 3.212626 4.412422 2.960522 9.977627 4.228649 14 C 4.648255 5.820816 2.465670 10.013750 5.718325 15 C 5.700042 6.886224 3.136589 10.290179 6.731168 16 C 4.954242 6.458872 1.300605 8.866872 6.173872 17 C 6.426311 8.089206 2.300859 7.743876 7.684712 18 C 5.701516 7.599845 1.376120 6.844969 7.008459 19 C 8.845074 11.070740 6.467125 1.158867 9.948483 20 C 6.175043 8.263955 2.455389 5.378909 7.470344 21 C 7.143037 9.194668 3.725377 4.819616 8.395193 22 C 7.890841 10.021627 4.864661 3.500805 9.095949 23 C 7.788677 10.009672 5.071724 2.586678 8.964431 24 C 6.908408 9.160204 4.231004 3.503762 8.101076 25 C 6.047972 8.253977 2.852556 4.823023 7.313285 26 C 3.666689 4.168508 4.417997 11.335189 4.292095 27 C 4.046951 4.522000 5.181524 11.559978 4.496369 28 C 5.021868 4.951592 6.523581 12.887435 5.169337 29 C 5.617359 5.085147 7.186253 13.940735 5.637035 30 C 5.345951 4.762605 6.661579 13.763202 5.468625 31 C 4.422222 4.293343 5.338260 12.521781 4.818342 32 H 2.093362 2.143891 6.849363 10.830978 1.077111 33 H 3.225295 2.145101 6.092645 12.481348 3.138543 34 H 3.441187 5.353400 2.001064 8.161756 4.678469 35 H 5.075271 5.883975 3.315425 10.918080 6.020531 36 H 7.312414 8.950435 3.339673 7.700187 8.550478 37 H 7.507280 9.423788 4.067257 5.621164 8.739521 38 H 8.739324 10.821784 5.822280 3.478930 9.910381 39 H 7.118820 9.376377 4.866751 3.484936 8.245055 40 H 5.548980 7.730823 2.497087 5.636261 6.806290 41 H 3.979534 4.870710 4.937485 10.789143 4.540051 42 H 6.530795 5.772598 8.255028 14.950428 6.406842 43 H 6.101665 5.247177 7.413233 14.648393 6.134201 44 H 3.278208 3.907052 3.767495 10.646654 4.105195 45 H 2.596549 4.192450 2.685323 8.939495 3.798378 46 H 5.619708 7.053534 2.930188 9.537885 6.699499 47 H 6.658084 7.845083 3.443716 10.479562 7.723107 48 H 5.901776 6.797165 4.136752 11.234229 6.777466 11 12 13 14 15 11 C 0.000000 12 C 2.507492 0.000000 13 C 3.426939 1.547503 0.000000 14 C 4.698550 2.530397 1.561129 0.000000 15 C 5.861104 3.896546 2.548969 1.529006 0.000000 16 C 5.369033 2.891653 2.505608 1.499202 2.477743 17 C 7.061177 4.642930 4.775895 3.903957 4.685752 18 C 6.700544 4.260869 4.244026 3.657666 4.329551 19 C 10.726448 8.843504 8.896629 8.886680 9.195243 20 C 7.537190 5.240658 5.257458 4.914580 5.441767 21 C 8.495610 6.283388 6.501565 6.128397 6.734157 22 C 9.452815 7.360913 7.564886 7.319992 7.836863 23 C 9.557520 7.552628 7.597669 7.512105 7.872105 24 C 8.716496 6.711577 6.566862 6.564449 6.804932 25 C 7.673549 5.513271 5.313583 5.206450 5.503878 26 C 3.272106 2.526763 1.516911 2.515673 3.005901 27 C 3.979678 3.630198 2.524335 3.557450 3.574427 28 C 4.563795 4.767140 3.792832 4.698192 4.578841 29 C 4.595422 5.104092 4.332911 5.070867 5.084127 30 C 3.987305 4.385670 3.832032 4.403618 4.703267 31 C 3.276387 3.084968 2.547517 3.130451 3.707537 32 H 3.119893 4.447628 5.127865 6.640191 7.571823 33 H 1.077384 2.827669 3.677450 4.707319 5.882588 34 H 4.652849 2.617256 1.920181 2.505692 3.040648 35 H 4.650623 2.758515 2.158494 1.090113 2.155236 36 H 7.931850 5.585968 5.826698 4.937436 5.690535 37 H 8.646707 6.439019 6.792864 6.298266 7.021403 38 H 10.263884 8.222168 8.525284 8.251430 8.816784 39 H 9.039362 7.172837 6.907080 7.035374 7.137384 40 H 7.155893 5.029566 4.594393 4.575024 4.723026 41 H 4.471113 3.882941 2.718491 3.785194 3.665336 42 H 5.418765 6.151035 5.412202 6.114644 6.041177 43 H 4.457496 5.044655 4.676066 5.090824 5.453519 44 H 2.653067 1.086915 2.180419 2.667932 4.137288 45 H 3.279074 1.087603 2.157068 2.840149 4.205569 46 H 6.161890 4.167622 2.765958 2.155793 1.088097 47 H 6.755827 4.689156 3.499580 2.165697 1.088619 48 H 5.811346 4.236012 2.803072 2.164681 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.425410 0.000000 18 C 2.222774 1.367128 0.000000 19 C 7.717339 6.598691 5.686108 0.000000 20 C 3.586004 2.530526 1.466151 4.220047 0.000000 21 C 4.711680 3.019425 2.496237 3.709493 1.398137 22 C 5.962641 4.395018 3.763841 2.447143 2.416661 23 C 6.306148 5.195536 4.258303 1.427813 2.792236 24 C 5.521383 4.933843 3.752536 2.448201 2.416609 25 C 4.140994 3.756435 2.478202 3.711443 1.397559 26 C 3.835266 6.192553 5.728590 10.280595 6.745022 27 C 4.832324 7.195245 6.543431 10.566941 7.381753 28 C 6.074867 8.472252 7.887048 11.912206 8.757767 29 C 6.521071 8.908563 8.512574 12.927074 9.528911 30 C 5.824397 8.126204 7.909460 12.702178 9.051467 31 C 4.494980 6.773402 6.558165 11.442462 7.717279 32 H 7.039822 8.459044 7.685552 10.041059 7.979471 33 H 5.485205 7.208763 7.030511 11.452482 8.019827 34 H 2.503648 4.249299 3.238408 7.107532 3.831384 35 H 2.116673 4.255869 4.324773 9.777414 5.690272 36 H 3.480404 1.076056 2.205487 6.594696 2.930946 37 H 4.819554 2.726491 2.720138 4.572629 2.154179 38 H 6.849999 5.056392 4.635802 2.664716 3.396907 39 H 6.159560 5.870823 4.619177 2.667141 3.396641 40 H 3.755862 4.023295 2.673796 4.583905 2.142620 41 H 4.855595 7.116030 6.287208 9.838417 6.944579 42 H 7.578585 9.968317 9.584856 13.950862 10.597861 43 H 6.467108 8.670226 8.595817 13.570310 9.808509 44 H 3.050650 4.666847 4.602589 9.546739 5.747200 45 H 2.621847 3.920336 3.444846 7.860538 4.307031 46 H 2.745748 4.790410 4.148544 8.479547 5.022499 47 H 2.700176 4.528986 4.396958 9.376825 5.560218 48 H 3.427234 5.715116 5.378400 10.156577 6.479543 21 22 23 24 25 21 C 0.000000 22 C 1.381194 0.000000 23 C 2.404696 1.398172 0.000000 24 C 2.780673 2.419161 1.396987 0.000000 25 C 2.407824 2.781466 2.405197 1.382456 0.000000 26 C 8.010438 9.054309 9.017918 7.917488 6.705579 27 C 8.711332 9.629381 9.397467 8.181065 7.086254 28 C 10.088214 11.011385 10.762530 9.527844 8.452550 29 C 10.816226 11.836501 11.716787 10.542355 9.389634 30 C 10.267544 11.381436 11.422414 10.346402 9.112533 31 C 8.909742 10.042604 10.138069 9.111326 7.850439 32 H 8.859752 9.422976 9.178474 8.326505 7.691856 33 H 8.965826 10.018726 10.224588 9.407380 8.281638 34 H 5.161853 6.039017 5.864705 4.735537 3.559328 35 H 6.795793 8.059337 8.379486 7.516667 6.144859 36 H 2.916150 4.237658 5.263256 5.278200 4.283538 37 H 1.081002 2.127648 3.379902 3.861484 3.391662 38 H 2.141451 1.080256 2.149756 3.396617 3.861688 39 H 3.860971 3.396955 2.148863 1.080315 2.142152 40 H 3.384470 3.861224 3.385783 2.138434 1.079798 41 H 8.297451 9.103381 8.738239 7.465189 6.468029 42 H 11.891425 12.903191 12.758014 11.564116 10.430529 43 H 10.972630 12.136849 12.263519 11.238044 9.974274 44 H 6.687985 7.863545 8.214872 7.471965 6.225765 45 H 5.276129 6.330537 6.569933 5.821132 4.657011 46 H 6.378091 7.351713 7.219052 6.058804 4.838045 47 H 6.761590 7.902704 8.040232 7.066816 5.765409 48 H 7.788486 8.875645 8.857916 7.737287 6.466778 26 27 28 29 30 26 C 0.000000 27 C 1.390842 0.000000 28 C 2.398655 1.382612 0.000000 29 C 2.816027 2.424465 1.382412 0.000000 30 C 2.437074 2.783414 2.377692 1.387731 0.000000 31 C 1.389658 2.373258 2.711950 2.385199 1.380110 32 H 5.183492 5.182823 5.782354 6.348291 6.342700 33 H 3.340237 4.224857 4.646634 4.370497 3.508220 34 H 3.183017 3.590407 4.972396 5.854282 5.615973 35 H 2.705437 3.936473 4.874055 4.942963 4.030480 36 H 7.235959 8.264001 9.534043 9.935009 9.104285 37 H 8.304151 9.142867 10.501382 11.113234 10.441426 38 H 10.027462 10.649610 12.032211 12.824556 12.320932 39 H 8.147586 8.229608 9.529087 10.638423 10.582160 40 H 5.892501 6.152810 7.500161 8.492542 8.312005 41 H 2.140567 1.078112 2.142557 3.396468 3.861432 42 H 3.895370 3.394929 2.139103 1.079619 2.158967 43 H 3.399962 3.862728 3.372343 2.159775 1.079916 44 H 2.887012 4.182730 5.160534 5.220508 4.249729 45 H 3.444928 4.433607 5.670266 6.125476 5.453000 46 H 3.359196 3.616846 4.722810 5.487932 5.324367 47 H 3.998257 4.617605 5.529448 5.916083 5.449250 48 H 2.664536 3.043430 3.800998 4.218035 3.951754 31 32 33 34 35 31 C 0.000000 32 H 5.784925 0.000000 33 H 2.897886 4.150035 0.000000 34 H 4.418031 5.319482 5.200117 0.000000 35 H 2.795797 7.020207 4.412446 3.510863 0.000000 36 H 7.755262 9.303778 8.052673 5.284449 5.196721 37 H 9.066032 9.275557 9.017825 5.699265 6.814709 38 H 10.967947 10.217445 10.811813 7.063271 8.930246 39 H 9.418737 8.366748 9.793704 5.001712 8.048084 40 H 7.106888 7.203027 7.770233 2.753751 5.593366 41 H 3.357589 5.080155 4.917395 3.149791 4.415068 42 H 3.376613 7.039588 5.143383 6.903033 5.941012 43 H 2.128565 7.028479 3.755588 6.533559 4.520532 44 H 2.960269 5.149506 2.562771 3.526834 2.457739 45 H 4.132077 4.662042 3.720874 2.376763 3.251343 46 H 4.351171 7.430386 6.361102 2.581156 3.053565 47 H 4.501218 8.586115 6.690164 3.872755 2.513857 48 H 3.199967 7.619240 5.749624 3.675952 2.478454 36 37 38 39 40 36 H 0.000000 37 H 2.283556 0.000000 38 H 4.694996 2.453451 0.000000 39 H 6.291093 4.941749 4.287088 0.000000 40 H 4.752804 4.282704 4.941461 2.469768 0.000000 41 H 8.189366 8.841140 10.147737 7.409396 5.483268 42 H 10.990028 12.191738 13.895888 11.621835 9.514017 43 H 9.595148 11.060885 13.042049 11.528054 9.220033 44 H 5.530405 6.675696 8.659997 8.024440 5.823807 45 H 4.820563 5.442126 7.169046 6.361075 4.323315 46 H 5.807049 6.822093 8.376481 6.278606 3.953124 47 H 5.430831 6.960023 8.834573 7.472835 5.096743 48 H 6.718932 8.081147 9.867297 7.989595 5.618346 41 42 43 44 45 41 H 0.000000 42 H 4.275929 0.000000 43 H 4.940800 2.519933 0.000000 44 H 4.640669 6.229935 4.702391 0.000000 45 H 4.474392 7.182396 6.118840 1.768791 0.000000 46 H 3.382040 6.440510 6.187224 4.648653 4.319711 47 H 4.731611 6.820512 6.074855 4.775409 4.899777 48 H 3.324442 5.108107 4.707145 4.427838 4.770880 46 47 48 46 H 0.000000 47 H 1.770494 0.000000 48 H 1.767592 1.767883 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393427 0.0703517 0.0656439 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.7057197521 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.6658971982 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65150.chk" B after Tr= 0.000014 0.000008 -0.000011 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2388 617. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 3.09D-15 for 2562 2451. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54787844 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 -0.000000308 0.000000518 -0.000000564 2 9 0.000000975 0.000001060 0.000000250 3 9 0.000000961 0.000000781 0.000000492 4 8 0.000000085 0.000000049 0.000000079 5 7 0.000000880 -0.000000275 0.000000796 6 7 0.000000471 -0.000000399 0.000000838 7 7 0.000001394 -0.000000137 0.000001348 8 7 -0.000000433 -0.000000005 -0.000000495 9 7 -0.000002163 -0.000002273 -0.000000580 10 6 0.000000947 -0.000000534 0.000001156 11 6 0.000001197 0.000000120 0.000000975 12 6 0.000000516 0.000000250 0.000000382 13 6 0.000000356 0.000000159 0.000000107 14 6 0.000000070 0.000000667 -0.000000273 15 6 -0.000000065 0.000000822 -0.000000591 16 6 -0.000000133 0.000000318 -0.000000325 17 6 -0.000000822 0.000000046 -0.000000615 18 6 -0.000000695 -0.000000171 -0.000000639 19 6 -0.000001815 -0.000001906 -0.000000467 20 6 -0.000000987 -0.000000705 -0.000000450 21 6 -0.000001276 -0.000000924 -0.000000514 22 6 -0.000001582 -0.000001320 -0.000000578 23 6 -0.000001533 -0.000001568 -0.000000509 24 6 -0.000001303 -0.000001280 -0.000000431 25 6 -0.000001077 -0.000000804 -0.000000550 26 6 0.000000653 0.000000655 0.000000263 27 6 0.000000708 0.000000565 0.000000262 28 6 0.000001117 0.000000777 0.000000359 29 6 0.000001270 0.000001198 0.000000471 30 6 0.000001282 0.000001283 0.000000374 31 6 0.000000961 0.000001000 0.000000324 32 1 0.000000964 -0.000000825 0.000001392 33 1 0.000001220 0.000000419 0.000000898 34 1 -0.000000139 -0.000000141 -0.000000038 35 1 0.000000318 0.000000909 -0.000000275 36 1 -0.000000868 -0.000000018 -0.000000774 37 1 -0.000001182 -0.000000819 -0.000000617 38 1 -0.000001706 -0.000001528 -0.000000608 39 1 -0.000001385 -0.000001396 -0.000000443 40 1 -0.000000899 -0.000000652 -0.000000416 41 1 0.000000460 0.000000289 0.000000238 42 1 0.000001540 0.000001389 0.000000548 43 1 0.000001526 0.000001517 0.000000456 44 1 0.000000580 0.000000376 0.000000338 45 1 0.000000214 -0.000000155 0.000000294 46 1 -0.000000239 0.000000575 -0.000000567 47 1 -0.000000213 0.000001030 -0.000000831 48 1 0.000000156 0.000001065 -0.000000491 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002273 RMS 0.000000861 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000172 RMS 0.000000037 Search for a local minimum. Step number 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= 4.50D-11 DEPred=-5.70D-12 R=-7.90D+00 Trust test=-7.90D+00 RLast= 7.36D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 0 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 0 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00173 0.00196 0.00310 0.00371 0.00691 Eigenvalues --- 0.00860 0.01142 0.01376 0.01700 0.01776 Eigenvalues --- 0.01839 0.01878 0.01945 0.02113 0.02127 Eigenvalues --- 0.02183 0.02194 0.02222 0.02231 0.02237 Eigenvalues --- 0.02247 0.02257 0.02267 0.02281 0.02296 Eigenvalues --- 0.02310 0.02319 0.02320 0.02335 0.02404 Eigenvalues --- 0.02503 0.02589 0.02658 0.03770 0.04565 Eigenvalues --- 0.04861 0.05001 0.05392 0.05463 0.05590 Eigenvalues --- 0.05706 0.06019 0.06601 0.06758 0.07133 Eigenvalues --- 0.07617 0.08081 0.08322 0.09526 0.12798 Eigenvalues --- 0.15292 0.15551 0.15887 0.15922 0.15996 Eigenvalues --- 0.16001 0.16001 0.16003 0.16006 0.16021 Eigenvalues --- 0.16031 0.16130 0.16233 0.16700 0.17182 Eigenvalues --- 0.19021 0.19625 0.20968 0.22059 0.22245 Eigenvalues --- 0.22712 0.23006 0.23139 0.23777 0.24111 Eigenvalues --- 0.24488 0.24647 0.24897 0.25001 0.25008 Eigenvalues --- 0.25607 0.25786 0.26023 0.26425 0.27438 Eigenvalues --- 0.29720 0.29863 0.30634 0.30965 0.32535 Eigenvalues --- 0.33769 0.34294 0.34803 0.34988 0.35047 Eigenvalues --- 0.35136 0.35329 0.35526 0.35894 0.35955 Eigenvalues --- 0.35992 0.36022 0.36034 0.36084 0.36179 Eigenvalues --- 0.36504 0.36575 0.36637 0.37341 0.38356 Eigenvalues --- 0.39233 0.41306 0.41933 0.42929 0.43212 Eigenvalues --- 0.43499 0.44250 0.46140 0.46472 0.47200 Eigenvalues --- 0.47266 0.47540 0.48007 0.48353 0.48635 Eigenvalues --- 0.48856 0.50051 0.51082 0.52332 0.52822 Eigenvalues --- 0.53079 0.53695 0.54955 0.56202 0.60955 Eigenvalues --- 0.64658 0.68365 1.29424 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 128 127 126 125 124 123 122 121 120 119 RFO step: Lambda=-2.78149024D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72891032D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005033 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27545 0.00000 0.00000 0.00000 0.00000 3.27545 R2 3.23734 -0.00000 0.00000 -0.00000 -0.00000 3.23734 R3 2.56532 0.00000 0.00000 0.00000 0.00000 2.56532 R4 2.53478 -0.00000 0.00000 -0.00000 -0.00000 2.53478 R5 2.65006 -0.00000 0.00000 -0.00000 -0.00000 2.65006 R6 1.83392 -0.00000 0.00000 -0.00000 -0.00000 1.83392 R7 2.54775 -0.00000 0.00000 -0.00000 -0.00000 2.54774 R8 2.54093 0.00000 0.00000 0.00000 0.00000 2.54093 R9 2.72097 -0.00000 0.00000 -0.00000 -0.00000 2.72097 R10 2.49165 -0.00000 0.00000 0.00000 0.00000 2.49165 R11 2.56303 -0.00000 0.00000 -0.00000 -0.00000 2.56303 R12 2.48691 0.00000 0.00000 -0.00000 -0.00000 2.48691 R13 2.45779 -0.00000 0.00000 -0.00000 -0.00000 2.45779 R14 2.60049 0.00000 0.00000 0.00000 0.00000 2.60049 R15 2.18994 -0.00000 0.00000 -0.00000 -0.00000 2.18994 R16 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R17 2.03596 0.00000 0.00000 0.00000 0.00000 2.03596 R18 2.92436 0.00000 0.00000 0.00000 0.00000 2.92436 R19 2.05397 0.00000 0.00000 0.00000 0.00000 2.05397 R20 2.05527 0.00000 0.00000 -0.00000 -0.00000 2.05527 R21 2.95011 -0.00000 0.00000 -0.00000 -0.00000 2.95011 R22 2.86655 0.00000 0.00000 0.00000 0.00000 2.86655 R23 2.88940 0.00000 0.00000 0.00000 0.00000 2.88940 R24 2.83308 -0.00000 0.00000 0.00000 0.00000 2.83308 R25 2.06002 0.00000 0.00000 0.00000 0.00000 2.06002 R26 2.05621 0.00000 0.00000 0.00000 0.00000 2.05621 R27 2.05719 -0.00000 0.00000 -0.00000 -0.00000 2.05719 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58350 0.00000 0.00000 0.00000 0.00000 2.58350 R30 2.03345 -0.00000 0.00000 -0.00000 -0.00000 2.03345 R31 2.77062 0.00000 0.00000 0.00000 0.00000 2.77062 R32 2.69818 -0.00000 0.00000 -0.00000 -0.00000 2.69817 R33 2.64210 0.00000 0.00000 0.00000 0.00000 2.64210 R34 2.64100 0.00000 0.00000 0.00000 0.00000 2.64100 R35 2.61008 0.00000 0.00000 -0.00000 -0.00000 2.61008 R36 2.04280 -0.00000 0.00000 -0.00000 -0.00000 2.04280 R37 2.64216 0.00000 0.00000 0.00000 0.00000 2.64216 R38 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R39 2.63992 0.00000 0.00000 -0.00000 -0.00000 2.63992 R40 2.61246 0.00000 0.00000 0.00000 0.00000 2.61246 R41 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R42 2.04052 -0.00000 0.00000 -0.00000 -0.00000 2.04052 R43 2.62831 0.00000 0.00000 0.00000 0.00000 2.62831 R44 2.62607 0.00000 0.00000 -0.00000 -0.00000 2.62607 R45 2.61276 0.00000 0.00000 -0.00000 -0.00000 2.61276 R46 2.03734 0.00000 0.00000 0.00000 0.00000 2.03734 R47 2.61238 0.00000 0.00000 0.00000 0.00000 2.61238 R48 2.62243 0.00000 0.00000 -0.00000 -0.00000 2.62243 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60803 0.00000 0.00000 0.00000 0.00000 2.60803 R51 2.04075 -0.00000 0.00000 -0.00000 -0.00000 2.04074 A1 1.56128 -0.00000 0.00000 -0.00000 -0.00000 1.56128 A2 1.86094 -0.00000 0.00000 -0.00000 -0.00000 1.86094 A3 1.91584 -0.00000 0.00000 -0.00000 -0.00000 1.91584 A4 2.12337 0.00000 0.00000 0.00000 0.00000 2.12337 A5 2.24138 0.00000 0.00000 0.00000 0.00000 2.24138 A6 1.78269 0.00000 0.00000 0.00000 0.00000 1.78269 A7 1.78443 -0.00000 0.00000 -0.00000 -0.00000 1.78443 A8 1.95915 -0.00000 0.00000 0.00000 0.00000 1.95915 A9 2.01394 0.00000 0.00000 -0.00000 -0.00000 2.01394 A10 2.12032 -0.00000 0.00000 0.00000 0.00000 2.12032 A11 2.14890 -0.00000 0.00000 -0.00000 -0.00000 2.14890 A12 1.92785 0.00000 0.00000 0.00000 0.00000 1.92785 A13 2.13772 -0.00000 0.00000 -0.00000 -0.00000 2.13772 A14 2.21756 0.00000 0.00000 0.00000 0.00000 2.21756 A15 1.97336 -0.00000 0.00000 -0.00000 -0.00000 1.97336 A16 1.88252 0.00000 0.00000 0.00000 0.00000 1.88252 A17 1.88178 0.00000 0.00000 0.00000 0.00000 1.88178 A18 1.92858 0.00000 0.00000 0.00000 0.00000 1.92858 A19 1.89594 0.00000 0.00000 0.00000 0.00000 1.89594 A20 1.90001 -0.00000 0.00000 -0.00000 -0.00000 1.90001 A21 1.91750 -0.00000 0.00000 0.00000 0.00000 1.91750 A22 1.92777 -0.00000 0.00000 0.00000 0.00000 1.92777 A23 1.86460 0.00000 0.00000 -0.00000 -0.00000 1.86460 A24 1.90196 0.00000 0.00000 0.00000 0.00000 1.90196 A25 1.93874 -0.00000 0.00000 -0.00000 -0.00000 1.93874 A26 1.91326 -0.00000 0.00000 -0.00000 -0.00000 1.91326 A27 1.93988 -0.00000 0.00000 0.00000 0.00000 1.93988 A28 1.91813 0.00000 0.00000 0.00000 0.00000 1.91813 A29 1.87935 0.00000 0.00000 -0.00000 -0.00000 1.87935 A30 1.91655 -0.00000 0.00000 -0.00000 -0.00000 1.91655 A31 1.91307 -0.00000 0.00000 -0.00000 -0.00000 1.91307 A32 1.89601 -0.00000 0.00000 -0.00000 -0.00000 1.89601 A33 1.91589 -0.00000 0.00000 -0.00000 -0.00000 1.91589 A34 1.92905 0.00000 0.00000 0.00000 0.00000 1.92905 A35 1.92775 -0.00000 0.00000 -0.00000 -0.00000 1.92775 A36 1.89987 0.00000 0.00000 0.00000 0.00000 1.89987 A37 1.89542 0.00000 0.00000 0.00000 0.00000 1.89543 A38 1.89522 0.00000 0.00000 -0.00000 -0.00000 1.89522 A39 1.98525 0.00000 0.00000 -0.00000 -0.00000 1.98525 A40 2.14614 -0.00000 0.00000 -0.00000 -0.00000 2.14614 A41 2.15178 -0.00000 0.00000 0.00000 0.00000 2.15178 A42 1.92914 -0.00000 0.00000 0.00000 0.00000 1.92914 A43 2.10859 -0.00000 0.00000 -0.00000 -0.00000 2.10859 A44 2.24521 0.00000 0.00000 0.00000 0.00000 2.24521 A45 1.98991 0.00000 0.00000 -0.00000 -0.00000 1.98990 A46 2.08527 -0.00000 0.00000 -0.00000 -0.00000 2.08527 A47 2.20796 -0.00000 0.00000 0.00000 0.00000 2.20796 A48 2.11620 0.00000 0.00000 0.00000 0.00000 2.11620 A49 2.09149 -0.00000 0.00000 0.00000 0.00000 2.09149 A50 2.07549 -0.00000 0.00000 -0.00000 -0.00000 2.07549 A51 2.10840 0.00000 0.00000 0.00000 0.00000 2.10841 A52 2.09659 0.00000 0.00000 0.00000 0.00000 2.09659 A53 2.07806 -0.00000 0.00000 -0.00000 -0.00000 2.07805 A54 2.09106 0.00000 0.00000 0.00000 0.00000 2.09106 A55 2.10181 -0.00000 0.00000 -0.00000 -0.00000 2.10181 A56 2.09028 -0.00000 0.00000 -0.00000 -0.00000 2.09028 A57 2.09400 -0.00000 0.00000 -0.00000 -0.00000 2.09400 A58 2.09695 0.00000 0.00000 0.00000 0.00000 2.09695 A59 2.09223 -0.00000 0.00000 -0.00000 -0.00000 2.09222 A60 2.09169 -0.00000 0.00000 0.00000 0.00000 2.09169 A61 2.09049 0.00000 0.00000 0.00000 0.00000 2.09049 A62 2.10100 -0.00000 0.00000 -0.00000 -0.00000 2.10100 A63 2.10747 -0.00000 0.00000 0.00000 0.00000 2.10747 A64 2.08015 0.00000 0.00000 0.00000 0.00000 2.08015 A65 2.09555 -0.00000 0.00000 -0.00000 -0.00000 2.09555 A66 2.10181 -0.00000 0.00000 -0.00000 -0.00000 2.10180 A67 2.13590 0.00000 0.00000 0.00000 0.00000 2.13590 A68 2.04547 -0.00000 0.00000 -0.00000 -0.00000 2.04547 A69 2.08975 0.00000 0.00000 0.00000 0.00000 2.08975 A70 2.08893 -0.00000 0.00000 -0.00000 -0.00000 2.08893 A71 2.10449 -0.00000 0.00000 -0.00000 -0.00000 2.10449 A72 2.07042 0.00000 0.00000 0.00000 0.00000 2.07042 A73 2.07429 0.00000 0.00000 0.00000 0.00000 2.07429 A74 2.13847 -0.00000 0.00000 -0.00000 -0.00000 2.13847 A75 2.06400 0.00000 0.00000 0.00000 0.00000 2.06400 A76 2.09697 -0.00000 0.00000 -0.00000 -0.00000 2.09697 A77 2.12219 -0.00000 0.00000 -0.00000 -0.00000 2.12219 A78 2.07743 0.00000 0.00000 -0.00000 -0.00000 2.07743 A79 2.12314 -0.00000 0.00000 -0.00000 -0.00000 2.12314 A80 2.08261 0.00000 0.00000 0.00000 0.00000 2.08261 A81 2.07537 0.00000 0.00000 0.00000 0.00000 2.07537 A82 2.05636 0.00000 0.00000 -0.00000 -0.00000 2.05636 A83 2.15123 -0.00000 0.00000 -0.00000 -0.00000 2.15123 A84 3.14006 0.00000 0.00000 0.00000 0.00000 3.14006 A85 3.14321 0.00000 0.00000 0.00000 0.00000 3.14322 D1 -0.00011 -0.00000 0.00000 -0.00000 -0.00000 -0.00011 D2 3.13486 -0.00000 0.00000 -0.00001 -0.00001 3.13485 D3 0.00582 0.00000 0.00000 0.00000 0.00000 0.00582 D4 -3.11403 0.00000 0.00000 -0.00001 -0.00001 -3.11403 D5 1.19293 0.00000 0.00000 -0.00001 -0.00001 1.19292 D6 -0.90578 -0.00000 0.00000 -0.00001 -0.00001 -0.90578 D7 -2.98556 -0.00000 0.00000 -0.00001 -0.00001 -2.98557 D8 0.00637 -0.00000 0.00000 -0.00000 -0.00000 0.00637 D9 3.07665 -0.00000 0.00000 0.00000 0.00000 3.07666 D10 -0.00848 -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 0.000318 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-2.196764D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901157 8.086274 6.690732 2 9 0 -1.728364 11.014390 3.034132 3 9 0 2.309223 9.219930 -0.088461 4 8 0 1.183019 8.321554 4.465788 5 7 0 1.082114 11.276528 4.991510 6 7 0 2.353311 11.065654 5.388067 7 7 0 2.189131 12.999827 4.228908 8 7 0 -0.473193 7.322544 6.508632 9 7 0 3.562768 4.013015 12.045129 10 6 0 2.973062 12.125773 4.907895 11 6 0 1.006482 12.426891 4.299480 12 6 0 0.044193 10.308588 5.234526 13 6 0 0.064048 9.132850 4.228538 14 6 0 -1.251573 8.307423 4.386446 15 6 0 -1.243550 7.077588 3.477986 16 6 0 -1.419512 7.883124 5.814512 17 6 0 -2.169797 7.365886 8.062211 18 6 0 -0.873573 7.026028 7.791395 19 6 0 2.812869 4.525991 11.325768 20 6 0 0.072003 6.389153 8.713281 21 6 0 -0.186751 6.321715 10.085610 22 6 0 0.705706 5.710455 10.944434 23 6 0 1.886744 5.156835 10.440909 24 6 0 2.159082 5.225057 9.072424 25 6 0 1.257300 5.835977 8.221102 26 6 0 0.181198 9.636754 2.802572 27 6 0 1.215623 9.197565 1.983108 28 6 0 1.303576 9.659251 0.682829 29 6 0 0.394437 10.553033 0.148336 30 6 0 -0.638783 11.002666 0.958325 31 6 0 -0.723225 10.538859 2.255421 32 1 0 4.028637 12.277095 5.059656 33 1 0 0.081398 12.794391 3.887265 34 1 0 1.035044 7.887696 5.321171 35 1 0 -2.084297 8.956784 4.115801 36 1 0 -2.728256 7.215760 8.969670 37 1 0 -1.085761 6.764775 10.490633 38 1 0 0.501016 5.664363 12.004119 39 1 0 3.072642 4.797754 8.685255 40 1 0 1.460760 5.884262 7.161746 41 1 0 1.945479 8.504556 2.369598 42 1 0 0.500677 10.889582 -0.871970 43 1 0 -1.373824 11.707995 0.599936 44 1 0 -0.910511 10.826678 5.195704 45 1 0 0.187961 9.910933 6.236565 46 1 0 -0.383995 6.452766 3.711909 47 1 0 -2.151530 6.493604 3.618082 48 1 0 -1.181210 7.376838 2.433268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829082 0.000000 3 F 8.625004 5.410433 0.000000 4 O 4.656848 4.216297 4.776672 0.000000 5 N 5.378804 3.434943 5.616181 3.003071 0.000000 6 N 6.179246 4.712081 5.779360 3.122541 1.348208 7 N 7.490969 4.551507 5.739487 4.791097 2.185591 8 N 2.551755 5.222770 7.406993 2.813232 4.511610 9 N 9.329702 12.578291 13.263006 9.037318 10.424289 10 C 7.348641 5.181657 5.817918 4.227505 2.074583 11 C 6.310998 3.328010 5.588896 4.112495 1.344605 12 C 3.966649 2.912362 5.886402 2.415821 1.439876 13 C 3.993766 2.859989 4.866710 1.402351 2.492777 14 C 2.842494 3.063291 5.791090 2.435926 3.824628 15 C 3.753245 3.991299 5.470957 2.900249 5.032948 16 C 1.733293 4.198896 7.108840 2.963857 4.295422 17 C 1.713126 6.228003 9.483277 5.008885 5.941148 18 C 2.539031 6.266518 8.776988 4.119177 5.452597 19 C 8.173694 11.466183 12.351977 8.007624 9.417435 20 C 3.976255 7.542339 9.512576 4.796846 6.225619 21 C 4.691148 8.609362 10.869280 6.120296 7.218728 22 C 6.062009 9.830020 11.688133 7.001323 8.158440 23 C 6.750514 10.111394 11.294018 6.797995 8.233712 24 C 6.282121 9.224402 9.995167 5.635787 7.377942 25 C 4.969772 7.914216 9.033632 4.503997 6.329340 26 C 5.198336 2.365994 3.613904 2.345140 2.879576 27 C 6.351738 3.615600 2.342618 2.632899 3.659288 28 C 7.499929 4.069114 1.341349 4.014318 4.607533 29 C 7.729734 3.612056 2.345132 4.923592 4.944965 30 C 6.817930 2.344418 3.600646 4.775942 4.393526 31 C 5.516389 1.357507 4.053282 3.665505 3.359998 32 H 8.261081 6.232194 6.229426 4.908822 3.112520 33 H 6.238704 2.677962 5.791923 4.642685 2.127133 34 H 4.172388 4.758486 5.715110 0.970468 3.405154 35 H 2.838190 2.351689 6.086713 3.346844 4.021721 36 H 2.445658 7.117583 10.556639 6.066779 6.843574 37 H 4.413759 8.606485 11.378529 6.623419 7.436125 38 H 6.758144 10.679587 12.733505 8.021983 9.000597 39 H 7.104841 9.676333 9.854772 5.813066 7.718838 40 H 4.908872 7.316141 8.025713 3.644958 5.824931 41 H 6.506692 4.498666 2.585754 2.238045 3.911988 42 H 8.753598 4.499093 2.583111 5.962552 5.904930 43 H 7.248960 2.555797 4.497688 5.740231 5.050121 44 H 3.702378 2.318731 6.393022 3.345340 2.052953 45 H 3.616393 3.891722 6.706951 2.579132 2.052930 46 H 4.228219 4.803657 5.417881 2.552692 5.201493 47 H 3.541146 4.577944 6.408559 3.896052 5.934569 48 H 4.646238 3.727224 4.683932 3.257791 5.184092 6 7 8 9 10 6 N 0.000000 7 N 2.260892 0.000000 8 N 4.822412 6.672080 0.000000 9 N 9.773380 11.989286 7.608861 0.000000 10 C 1.318526 1.356297 6.124544 10.821493 0.000000 11 C 2.202711 1.316014 5.755358 11.718489 2.080451 12 C 2.434902 3.585358 3.287475 9.919623 3.462243 13 C 3.212626 4.412424 2.960518 9.977618 4.228650 14 C 4.648254 5.820817 2.465671 10.013753 5.718325 15 C 5.700043 6.886225 3.136602 10.290201 6.731169 16 C 4.954244 6.458877 1.300604 8.866873 6.173875 17 C 6.426338 8.089236 2.300858 7.743880 7.684740 18 C 5.701521 7.599852 1.376120 6.844971 7.008465 19 C 8.845037 11.070699 6.467126 1.158867 9.948440 20 C 6.175036 8.263949 2.455389 5.378910 7.470336 21 C 7.143093 9.194724 3.725383 4.819616 8.395251 22 C 7.890879 10.021666 4.864666 3.500805 9.095989 23 C 7.788647 10.009641 5.071725 2.586678 8.964397 24 C 6.908313 9.160110 4.231000 3.503762 8.100973 25 C 6.047879 8.253888 2.852550 4.823023 7.313188 26 C 3.666689 4.168511 4.417994 11.335180 4.292098 27 C 4.046953 4.522004 5.181522 11.559970 4.496372 28 C 5.021870 4.951598 6.523579 12.887427 5.169342 29 C 5.617361 5.085154 7.186251 13.940726 5.637039 30 C 5.345952 4.762610 6.661578 13.763192 5.468628 31 C 4.422223 4.293347 5.338258 12.521771 4.818345 32 H 2.093362 2.143891 6.849349 10.830923 1.077111 33 H 3.225294 2.145101 6.092638 12.481315 3.138543 34 H 3.441179 5.353395 2.001060 8.161749 4.678462 35 H 5.075269 5.883976 3.315424 10.918079 6.020531 36 H 7.312447 8.950472 3.339673 7.700195 8.550513 37 H 7.507393 9.423906 4.067269 5.621162 8.739641 38 H 8.739398 10.821861 5.822287 3.478930 9.910460 39 H 7.118669 9.376227 4.866744 3.484938 8.244891 40 H 5.548820 7.730674 2.497075 5.636260 6.806127 41 H 3.979536 4.870715 4.937482 10.789136 4.540054 42 H 6.530798 5.772604 8.255027 14.950418 6.406847 43 H 6.101667 5.247182 7.413232 14.648382 6.134205 44 H 3.278207 3.907051 3.767490 10.646636 4.105195 45 H 2.596549 4.192450 2.685312 8.939472 3.798378 46 H 5.619704 7.053529 2.930209 9.537918 6.699494 47 H 6.658083 7.845086 3.443724 10.479582 7.723107 48 H 5.901782 6.797170 4.136765 11.234256 6.777472 11 12 13 14 15 11 C 0.000000 12 C 2.507493 0.000000 13 C 3.426940 1.547503 0.000000 14 C 4.698552 2.530397 1.561129 0.000000 15 C 5.861104 3.896547 2.548969 1.529006 0.000000 16 C 5.369039 2.891659 2.505610 1.499202 2.477742 17 C 7.061208 4.642956 4.775905 3.903956 4.685741 18 C 6.700552 4.260877 4.244029 3.657668 4.329554 19 C 10.726415 8.843485 8.896621 8.886682 9.195263 20 C 7.537186 5.240656 5.257458 4.914582 5.441777 21 C 8.495662 6.283431 6.501590 6.128406 6.734157 22 C 9.452851 7.360942 7.564904 7.319999 7.836868 23 C 9.557495 7.552613 7.597662 7.512107 7.872123 24 C 8.716416 6.711521 6.566830 6.564446 6.804963 25 C 7.673472 5.513212 5.313548 5.206446 5.503907 26 C 3.272108 2.526763 1.516911 2.515673 3.005898 27 C 3.979681 3.630198 2.524335 3.557449 3.574423 28 C 4.563799 4.767141 3.792832 4.698191 4.578836 29 C 4.595425 5.104092 4.332911 5.070867 5.084122 30 C 3.987308 4.385669 3.832032 4.403618 4.703262 31 C 3.276389 3.084967 2.547518 3.130451 3.707533 32 H 3.119892 4.447628 5.127866 6.640190 7.571824 33 H 1.077384 2.827669 3.677451 4.707321 5.882587 34 H 4.652844 2.617253 1.920180 2.505694 3.040657 35 H 4.650623 2.758513 2.158494 1.090114 2.155236 36 H 7.931887 5.585996 5.826708 4.937435 5.690522 37 H 8.646815 6.439104 6.792914 6.298282 7.021394 38 H 10.263953 8.222219 8.525316 8.251441 8.816782 39 H 9.039235 7.172749 6.907028 7.035366 7.137423 40 H 7.155762 5.029463 4.594327 4.575013 4.723071 41 H 4.471115 3.882941 2.718491 3.785192 3.665333 42 H 5.418768 6.151035 5.412202 6.114643 6.041171 43 H 4.457499 5.044655 4.676067 5.090825 5.453514 44 H 2.653066 1.086915 2.180420 2.667933 4.137288 45 H 3.279073 1.087603 2.157068 2.840148 4.205571 46 H 6.161885 4.167621 2.765953 2.155793 1.088097 47 H 6.755829 4.689157 3.499580 2.165697 1.088619 48 H 5.811348 4.236014 2.803076 2.164681 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.425409 0.000000 18 C 2.222775 1.367128 0.000000 19 C 7.717340 6.598695 5.686109 0.000000 20 C 3.586005 2.530527 1.466151 4.220048 0.000000 21 C 4.711685 3.019422 2.496238 3.709493 1.398137 22 C 5.962645 4.395017 3.763842 2.447143 2.416661 23 C 6.306150 5.195540 4.258304 1.427813 2.792237 24 C 5.521381 4.933850 3.752537 2.448201 2.416610 25 C 4.140991 3.756442 2.478203 3.711443 1.397559 26 C 3.835267 6.192561 5.728593 10.280587 6.745022 27 C 4.832323 7.195248 6.543433 10.566934 7.381753 28 C 6.074867 8.472255 7.887049 11.912199 8.757766 29 C 6.521072 8.908569 8.512577 12.927066 9.528911 30 C 5.824399 8.126214 7.909464 12.702169 9.051467 31 C 4.494983 6.773414 6.558170 11.442453 7.717280 32 H 7.039824 8.459071 7.685556 10.041010 7.979461 33 H 5.485212 7.208794 7.030519 11.452454 8.019825 34 H 2.503648 4.249305 3.238410 7.107525 3.831383 35 H 2.116673 4.255868 4.324773 9.777413 5.690271 36 H 3.480403 1.076056 2.205488 6.594705 2.930950 37 H 4.819564 2.726482 2.720140 4.572628 2.154180 38 H 6.850004 5.056388 4.635803 2.664717 3.396908 39 H 6.159556 5.870831 4.619178 2.667142 3.396641 40 H 3.755856 4.023305 2.673798 4.583905 2.142620 41 H 4.855592 7.116031 6.287208 9.838411 6.944578 42 H 7.578586 9.968322 9.584858 13.950855 10.597861 43 H 6.467112 8.670238 8.595822 13.570301 9.808510 44 H 3.050658 4.666877 4.602599 9.546723 5.747201 45 H 2.621852 3.920365 3.444855 7.860517 4.307029 46 H 2.745753 4.790407 4.148556 8.479579 5.022519 47 H 2.700171 4.528961 4.396952 9.376843 5.560221 48 H 3.427233 5.715105 5.378404 10.156602 6.479555 21 22 23 24 25 21 C 0.000000 22 C 1.381194 0.000000 23 C 2.404696 1.398172 0.000000 24 C 2.780672 2.419160 1.396986 0.000000 25 C 2.407823 2.781465 2.405197 1.382456 0.000000 26 C 8.010462 9.054327 9.017912 7.917458 6.705547 27 C 8.711355 9.629398 9.397462 8.181035 7.086225 28 C 10.088236 11.011402 10.762525 9.527816 8.452522 29 C 10.816249 11.836519 11.716782 10.542327 9.389606 30 C 10.267568 11.381455 11.422408 10.346372 9.112504 31 C 8.909768 10.042623 10.138063 9.111296 7.850409 32 H 8.859812 9.423017 9.178436 8.326392 7.691753 33 H 8.965875 10.018759 10.224567 9.407309 8.281570 34 H 5.161876 6.039034 5.864700 4.735506 3.559291 35 H 6.795800 8.059342 8.379485 7.516660 6.144852 36 H 2.916143 4.237656 5.263263 5.278213 4.283551 37 H 1.081002 2.127646 3.379901 3.861484 3.391662 38 H 2.141450 1.080256 2.149756 3.396616 3.861687 39 H 3.860971 3.396955 2.148863 1.080315 2.142152 40 H 3.384470 3.861223 3.385782 2.138434 1.079797 41 H 8.297472 9.103398 8.738234 7.465161 6.467998 42 H 11.891448 12.903209 12.758009 11.564088 10.430502 43 H 10.972656 12.136868 12.263513 11.238015 9.974246 44 H 6.688027 7.863574 8.214860 7.471916 6.225716 45 H 5.276176 6.330569 6.569917 5.821070 4.656945 46 H 6.378098 7.351727 7.219080 6.058848 4.838088 47 H 6.761569 7.902692 8.040247 7.066855 5.765447 48 H 7.788490 8.875654 8.857938 7.737319 6.466808 26 27 28 29 30 26 C 0.000000 27 C 1.390843 0.000000 28 C 2.398656 1.382612 0.000000 29 C 2.816027 2.424465 1.382412 0.000000 30 C 2.437074 2.783414 2.377692 1.387731 0.000000 31 C 1.389658 2.373258 2.711950 2.385199 1.380110 32 H 5.183495 5.182827 5.782360 6.348296 6.342704 33 H 3.340238 4.224859 4.646636 4.370500 3.508223 34 H 3.183016 3.590407 4.972396 5.854282 5.615973 35 H 2.705439 3.936474 4.874058 4.942966 4.030483 36 H 7.235967 8.264005 9.534046 9.935015 9.104295 37 H 8.304199 9.142911 10.501426 11.113280 10.441475 38 H 10.027493 10.649640 12.032241 12.824587 12.320965 39 H 8.147535 8.229558 9.529038 10.638374 10.582110 40 H 5.892441 6.152752 7.500107 8.492490 8.311953 41 H 2.140567 1.078112 2.142557 3.396468 3.861432 42 H 3.895370 3.394929 2.139103 1.079619 2.158967 43 H 3.399962 3.862727 3.372343 2.159775 1.079916 44 H 2.887010 4.182730 5.160534 5.220507 4.249728 45 H 3.444928 4.433608 5.670267 6.125476 5.453000 46 H 3.359183 3.616829 4.722792 5.487914 5.324352 47 H 3.998258 4.617604 5.529447 5.916084 5.449252 48 H 2.664537 3.043435 3.801000 4.218031 3.951747 31 32 33 34 35 31 C 0.000000 32 H 5.784928 0.000000 33 H 2.897888 4.150035 0.000000 34 H 4.418031 5.319475 5.200113 0.000000 35 H 2.795799 7.020207 4.412447 3.510863 0.000000 36 H 7.755274 9.303813 8.052708 5.284456 5.196719 37 H 9.066083 9.275681 9.017926 5.699308 6.814724 38 H 10.967980 10.217529 10.811877 7.063299 8.930254 39 H 9.418686 8.366567 9.793592 5.001661 8.048072 40 H 7.106833 7.202853 7.770118 2.753670 5.593353 41 H 3.357589 5.080159 4.917397 3.149792 4.415068 42 H 3.376613 7.039594 5.143385 6.903033 5.941015 43 H 2.128566 7.028483 3.755591 6.533559 4.520536 44 H 2.960267 5.149505 2.562769 3.526832 2.457737 45 H 4.132077 4.662042 3.720873 2.376760 3.251338 46 H 4.351159 7.430380 6.361096 2.581166 3.053565 47 H 4.501221 8.586115 6.690167 3.872758 2.513861 48 H 3.199961 7.619248 5.749622 3.675968 2.478449 36 37 38 39 40 36 H 0.000000 37 H 2.283529 0.000000 38 H 4.694988 2.453448 0.000000 39 H 6.291110 4.941749 4.287088 0.000000 40 H 4.752823 4.282705 4.941461 2.469766 0.000000 41 H 8.189367 8.841180 10.147766 7.409345 5.483208 42 H 10.990034 12.191783 13.895919 11.621787 9.513968 43 H 9.595161 11.060936 13.042082 11.528004 9.219983 44 H 5.530438 6.675781 8.660047 8.024363 5.823721 45 H 4.820595 5.442221 7.169102 6.360980 4.323199 46 H 5.807044 6.822091 8.376488 6.278660 3.953187 47 H 5.430802 6.959982 8.834548 7.472892 5.096811 48 H 6.718917 8.081143 9.867301 7.989635 5.618389 41 42 43 44 45 41 H 0.000000 42 H 4.275929 0.000000 43 H 4.940800 2.519933 0.000000 44 H 4.640669 6.229934 4.702389 0.000000 45 H 4.474394 7.182397 6.118840 1.768791 0.000000 46 H 3.382024 6.440491 6.187210 4.648653 4.319715 47 H 4.731608 6.820513 6.074859 4.775411 4.899776 48 H 3.324452 5.108102 4.707136 4.427836 4.770884 46 47 48 46 H 0.000000 47 H 1.770494 0.000000 48 H 1.767593 1.767883 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393421 0.0703520 0.0656438 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.7055229721 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.6657004258 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65150.chk" B after Tr= -0.000026 -0.000017 0.000023 Rot= 1.000000 0.000001 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2240 260. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2729 376. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54787844 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 -0.000000290 0.000000527 -0.000000612 2 9 0.000000998 0.000001051 0.000000245 3 9 0.000001073 0.000000739 0.000000403 4 8 0.000000128 -0.000000043 0.000000107 5 7 0.000000625 0.000000207 0.000000654 6 7 0.000000855 -0.000000594 0.000000893 7 7 0.000001174 -0.000000239 0.000001177 8 7 -0.000000509 -0.000000056 -0.000000288 9 7 -0.000002047 -0.000002264 -0.000000474 10 6 0.000000998 -0.000000539 0.000001330 11 6 0.000001022 0.000000040 0.000001017 12 6 0.000000423 -0.000000058 0.000000332 13 6 0.000000297 0.000000603 0.000000078 14 6 0.000000168 0.000000585 -0.000000313 15 6 -0.000000037 0.000000866 -0.000000504 16 6 -0.000000263 0.000000369 -0.000000479 17 6 -0.000000528 0.000000028 -0.000000657 18 6 -0.000000741 -0.000000296 -0.000000416 19 6 -0.000002011 -0.000001971 -0.000000662 20 6 -0.000001042 -0.000000636 -0.000000585 21 6 -0.000001194 -0.000000904 -0.000000638 22 6 -0.000001380 -0.000001367 -0.000000611 23 6 -0.000001626 -0.000001420 -0.000000518 24 6 -0.000001449 -0.000001244 -0.000000441 25 6 -0.000001074 -0.000000924 -0.000000367 26 6 0.000000730 0.000000592 0.000000180 27 6 0.000000690 0.000000553 0.000000304 28 6 0.000000834 0.000000915 0.000000479 29 6 0.000001366 0.000001159 0.000000447 30 6 0.000001310 0.000001219 0.000000449 31 6 0.000000962 0.000000986 0.000000273 32 1 0.000001029 -0.000000812 0.000001415 33 1 0.000001387 0.000000427 0.000000949 34 1 -0.000000137 -0.000000133 -0.000000055 35 1 0.000000291 0.000000891 -0.000000260 36 1 -0.000000834 -0.000000061 -0.000000720 37 1 -0.000001218 -0.000000730 -0.000000607 38 1 -0.000001683 -0.000001500 -0.000000647 39 1 -0.000001448 -0.000001402 -0.000000405 40 1 -0.000000925 -0.000000668 -0.000000438 41 1 0.000000456 0.000000319 0.000000240 42 1 0.000001539 0.000001382 0.000000573 43 1 0.000001509 0.000001521 0.000000466 44 1 0.000000635 0.000000361 0.000000317 45 1 0.000000245 -0.000000121 0.000000283 46 1 -0.000000269 0.000000568 -0.000000590 47 1 -0.000000245 0.000001028 -0.000000836 48 1 0.000000206 0.000001044 -0.000000491 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002264 RMS 0.000000861 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000213 RMS 0.000000047 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= 5.46D-12 DEPred=-2.20D-11 R=-2.48D-01 Trust test=-2.48D-01 RLast= 1.45D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 -1 0 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 0 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00173 0.00196 0.00310 0.00371 0.00691 Eigenvalues --- 0.00860 0.01142 0.01376 0.01700 0.01776 Eigenvalues --- 0.01839 0.01878 0.01945 0.02113 0.02127 Eigenvalues --- 0.02183 0.02194 0.02222 0.02231 0.02237 Eigenvalues --- 0.02247 0.02257 0.02267 0.02281 0.02296 Eigenvalues --- 0.02310 0.02319 0.02320 0.02335 0.02404 Eigenvalues --- 0.02503 0.02589 0.02658 0.03770 0.04565 Eigenvalues --- 0.04861 0.05001 0.05392 0.05463 0.05590 Eigenvalues --- 0.05706 0.06019 0.06601 0.06758 0.07133 Eigenvalues --- 0.07617 0.08081 0.08322 0.09526 0.12798 Eigenvalues --- 0.15292 0.15551 0.15887 0.15922 0.15996 Eigenvalues --- 0.16001 0.16001 0.16003 0.16006 0.16021 Eigenvalues --- 0.16031 0.16130 0.16233 0.16700 0.17182 Eigenvalues --- 0.19021 0.19625 0.20968 0.22059 0.22245 Eigenvalues --- 0.22712 0.23006 0.23139 0.23777 0.24111 Eigenvalues --- 0.24488 0.24647 0.24897 0.25001 0.25008 Eigenvalues --- 0.25607 0.25786 0.26023 0.26425 0.27438 Eigenvalues --- 0.29720 0.29863 0.30634 0.30965 0.32535 Eigenvalues --- 0.33769 0.34294 0.34803 0.34988 0.35047 Eigenvalues --- 0.35136 0.35329 0.35526 0.35894 0.35955 Eigenvalues --- 0.35992 0.36022 0.36034 0.36084 0.36179 Eigenvalues --- 0.36504 0.36575 0.36637 0.37341 0.38356 Eigenvalues --- 0.39233 0.41306 0.41933 0.42929 0.43212 Eigenvalues --- 0.43499 0.44250 0.46140 0.46472 0.47200 Eigenvalues --- 0.47266 0.47540 0.48007 0.48353 0.48635 Eigenvalues --- 0.48856 0.50051 0.51082 0.52332 0.52822 Eigenvalues --- 0.53079 0.53695 0.54955 0.56202 0.60955 Eigenvalues --- 0.64658 0.68365 1.29424 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 129 128 127 126 125 124 123 122 121 120 RFO step: Lambda=-4.26509756D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.44909 0.55091 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002754 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27545 -0.00000 -0.00000 0.00000 0.00000 3.27545 R2 3.23734 0.00000 0.00000 0.00000 0.00000 3.23734 R3 2.56532 -0.00000 -0.00000 -0.00000 -0.00000 2.56532 R4 2.53478 0.00000 0.00000 0.00000 0.00000 2.53478 R5 2.65006 0.00000 0.00000 0.00000 0.00000 2.65006 R6 1.83392 -0.00000 0.00000 -0.00000 -0.00000 1.83392 R7 2.54774 0.00000 0.00000 -0.00000 0.00000 2.54775 R8 2.54093 -0.00000 -0.00000 -0.00000 -0.00000 2.54093 R9 2.72097 0.00000 0.00000 0.00000 0.00000 2.72097 R10 2.49165 -0.00000 -0.00000 -0.00000 -0.00000 2.49165 R11 2.56303 0.00000 0.00000 0.00000 0.00000 2.56303 R12 2.48691 -0.00000 0.00000 0.00000 0.00000 2.48691 R13 2.45779 0.00000 0.00000 -0.00000 0.00000 2.45779 R14 2.60049 -0.00000 -0.00000 -0.00000 -0.00000 2.60049 R15 2.18994 0.00000 0.00000 -0.00000 -0.00000 2.18994 R16 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R17 2.03596 -0.00000 -0.00000 -0.00000 -0.00000 2.03596 R18 2.92436 -0.00000 -0.00000 -0.00000 -0.00000 2.92436 R19 2.05397 -0.00000 -0.00000 0.00000 0.00000 2.05397 R20 2.05527 -0.00000 0.00000 -0.00000 0.00000 2.05527 R21 2.95011 0.00000 0.00000 0.00000 0.00000 2.95011 R22 2.86655 -0.00000 -0.00000 -0.00000 -0.00000 2.86655 R23 2.88940 -0.00000 -0.00000 -0.00000 -0.00000 2.88940 R24 2.83308 0.00000 -0.00000 0.00000 -0.00000 2.83308 R25 2.06002 0.00000 -0.00000 0.00000 -0.00000 2.06002 R26 2.05621 -0.00000 -0.00000 -0.00000 -0.00000 2.05621 R27 2.05719 0.00000 0.00000 0.00000 0.00000 2.05719 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58350 -0.00000 -0.00000 0.00000 -0.00000 2.58350 R30 2.03345 0.00000 0.00000 0.00000 0.00000 2.03345 R31 2.77062 -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 0.000174 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-2.294614D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901148 8.086286 6.690734 2 9 0 -1.728370 11.014380 3.034128 3 9 0 2.309236 9.219945 -0.088455 4 8 0 1.183025 8.321561 4.465791 5 7 0 1.082101 11.276535 4.991513 6 7 0 2.353298 11.065669 5.388072 7 7 0 2.189109 12.999840 4.228910 8 7 0 -0.473191 7.322537 6.508629 9 7 0 3.562757 4.012992 12.045125 10 6 0 2.973044 12.125792 4.907899 11 6 0 1.006463 12.426897 4.299481 12 6 0 0.044186 10.308589 5.234527 13 6 0 0.064050 9.132851 4.228538 14 6 0 -1.251567 8.307417 4.386443 15 6 0 -1.243533 7.077579 3.477986 16 6 0 -1.419508 7.883121 5.814510 17 6 0 -2.169788 7.365900 8.062214 18 6 0 -0.873568 7.026030 7.791394 19 6 0 2.812860 4.525971 11.325765 20 6 0 0.072006 6.389152 8.713280 21 6 0 -0.186726 6.321757 10.085615 22 6 0 0.705726 5.710491 10.944439 23 6 0 1.886739 5.156823 10.440906 24 6 0 2.159056 5.225002 9.072415 25 6 0 1.257277 5.835928 8.221094 26 6 0 0.181201 9.636755 2.802573 27 6 0 1.215631 9.197574 1.983112 28 6 0 1.303584 9.659260 0.682833 29 6 0 0.394441 10.553037 0.148337 30 6 0 -0.638784 11.002663 0.958324 31 6 0 -0.723226 10.538855 2.255419 32 1 0 4.028618 12.277121 5.059662 33 1 0 0.081378 12.794391 3.887265 34 1 0 1.035049 7.887700 5.321172 35 1 0 -2.084294 8.956772 4.115793 36 1 0 -2.728245 7.215779 8.969675 37 1 0 -1.085716 6.764857 10.490642 38 1 0 0.501055 5.664432 12.004128 39 1 0 3.072596 4.797662 8.685241 40 1 0 1.460720 5.884182 7.161733 41 1 0 1.945490 8.504569 2.369603 42 1 0 0.500682 10.889586 -0.871969 43 1 0 -1.373829 11.707987 0.599932 44 1 0 -0.910522 10.826673 5.195703 45 1 0 0.187955 9.910934 6.236566 46 1 0 -0.383979 6.452760 3.711918 47 1 0 -2.151512 6.493594 3.618076 48 1 0 -1.181184 7.376827 2.433268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829070 0.000000 3 F 8.625004 5.410432 0.000000 4 O 4.656844 4.216297 4.776672 0.000000 5 N 5.378784 3.434943 5.616181 3.003072 0.000000 6 N 6.179228 4.712081 5.779358 3.122542 1.348209 7 N 7.490949 4.551505 5.739484 4.791097 2.185591 8 N 2.551755 5.222771 7.406994 2.813234 4.511616 9 N 9.329700 12.578297 13.263010 9.037322 10.424307 10 C 7.348622 5.181656 5.817915 4.227505 2.074583 11 C 6.310977 3.328008 5.588894 4.112495 1.344604 12 C 3.966631 2.912362 5.886402 2.415820 1.439876 13 C 3.993759 2.859989 4.866710 1.402351 2.492778 14 C 2.842495 3.063290 5.791091 2.435926 3.824628 15 C 3.753256 3.991300 5.470959 2.900247 5.032948 16 C 1.733293 4.198893 7.108841 2.963857 4.295420 17 C 1.713126 6.227994 9.483276 5.008882 5.941132 18 C 2.539030 6.266515 8.776988 4.119176 5.452593 19 C 8.173692 11.466188 12.351981 8.007628 9.417452 20 C 3.976255 7.542338 9.512577 4.796846 6.225622 21 C 4.691147 8.609347 10.869269 6.120282 7.218700 22 C 6.062009 9.830010 11.688124 7.001312 8.158421 23 C 6.750512 10.111398 11.294021 6.797998 8.233724 24 C 6.282119 9.224419 9.995182 5.635805 7.377985 25 C 4.969770 7.914232 9.033647 4.504018 6.329383 26 C 5.198330 2.365994 3.613904 2.345141 2.879576 27 C 6.351736 3.615600 2.342618 2.632899 3.659288 28 C 7.499927 4.069113 1.341349 4.014318 4.607533 29 C 7.729730 3.612056 2.345132 4.923592 4.944964 30 C 6.817923 2.344418 3.600646 4.775942 4.393525 31 C 5.516381 1.357507 4.053282 3.665506 3.359998 32 H 8.261063 6.232193 6.229423 4.908822 3.112520 33 H 6.238683 2.677961 5.791922 4.642686 2.127133 34 H 4.172384 4.758486 5.715110 0.970468 3.405157 35 H 2.838189 2.351688 6.086712 3.346844 4.021722 36 H 2.445659 7.117573 10.556638 6.066775 6.843556 37 H 4.413759 8.606455 11.378508 6.623393 7.436067 38 H 6.758144 10.679569 12.733489 8.021966 9.000561 39 H 7.104839 9.676360 9.854798 5.813097 7.718906 40 H 4.908869 7.316170 8.025741 3.645001 5.825005 41 H 6.506692 4.498666 2.585754 2.238046 3.911988 42 H 8.753595 4.499093 2.583111 5.962552 5.904929 43 H 7.248951 2.555797 4.497688 5.740231 5.050121 44 H 3.702356 2.318732 6.393022 3.345339 2.052953 45 H 3.616375 3.891722 6.706950 2.579131 2.052930 46 H 4.228226 4.803661 5.417892 2.552693 5.201495 47 H 3.541165 4.577942 6.408559 3.896053 5.934569 48 H 4.646249 3.727229 4.683930 3.257784 5.184091 6 7 8 9 10 6 N 0.000000 7 N 2.260892 0.000000 8 N 4.822419 6.672086 0.000000 9 N 9.773403 11.989311 7.608860 0.000000 10 C 1.318526 1.356297 6.124551 10.821519 0.000000 11 C 2.202711 1.316014 5.755363 11.718509 2.080451 12 C 2.434902 3.585358 3.287479 9.919634 3.462243 13 C 3.212626 4.412423 2.960520 9.977623 4.228649 14 C 4.648255 5.820816 2.465670 10.013751 5.718325 15 C 5.700042 6.886225 3.136595 10.290189 6.731168 16 C 4.954243 6.458874 1.300605 8.866873 6.173873 17 C 6.426324 8.089220 2.300858 7.743878 7.684725 18 C 5.701518 7.599848 1.376120 6.844970 7.008462 19 C 8.845058 11.070721 6.467125 1.158867 9.948464 20 C 6.175040 8.263952 2.455389 5.378910 7.470341 21 C 7.143062 9.194693 3.725380 4.819616 8.395220 22 C 7.890858 10.021645 4.864663 3.500805 9.095967 23 C 7.788663 10.009658 5.071725 2.586678 8.964416 24 C 6.908365 9.160162 4.231002 3.503762 8.101029 25 C 6.047930 8.253937 2.852553 4.823023 7.313241 26 C 3.666689 4.168509 4.417996 11.335185 4.292096 27 C 4.046952 4.522002 5.181523 11.559974 4.496370 28 C 5.021868 4.951595 6.523580 12.887432 5.169339 29 C 5.617360 5.085150 7.186252 13.940731 5.637037 30 C 5.345951 4.762607 6.661579 13.763198 5.468626 31 C 4.422222 4.293344 5.338259 12.521776 4.818343 32 H 2.093362 2.143891 6.849357 10.830953 1.077111 33 H 3.225294 2.145101 6.092642 12.481333 3.138543 34 H 3.441184 5.353398 2.001062 8.161753 4.678466 35 H 5.075270 5.883976 3.315425 10.918079 6.020531 36 H 7.312429 8.950452 3.339673 7.700191 8.550494 37 H 7.507332 9.423841 4.067262 5.621163 8.739575 38 H 8.739357 10.821819 5.822283 3.478930 9.910417 39 H 7.118752 9.376309 4.866748 3.484937 8.244981 40 H 5.548908 7.730756 2.497082 5.636261 6.806217 41 H 3.979535 4.870712 4.937484 10.789140 4.540052 42 H 6.530796 5.772601 8.255028 14.950424 6.406844 43 H 6.101666 5.247179 7.413232 14.648388 6.134203 44 H 3.278208 3.907051 3.767493 10.646646 4.105195 45 H 2.596549 4.192450 2.685318 8.939484 3.798378 46 H 5.619707 7.053532 2.930198 9.537900 6.699497 47 H 6.658084 7.845084 3.443720 10.479571 7.723107 48 H 5.901778 6.797167 4.136758 11.234241 6.777468 11 12 13 14 15 11 C 0.000000 12 C 2.507492 0.000000 13 C 3.426939 1.547503 0.000000 14 C 4.698551 2.530397 1.561129 0.000000 15 C 5.861104 3.896547 2.548969 1.529006 0.000000 16 C 5.369036 2.891656 2.505609 1.499202 2.477743 17 C 7.061191 4.642942 4.775900 3.903956 4.685747 18 C 6.700548 4.260872 4.244028 3.657667 4.329552 19 C 10.726433 8.843495 8.896625 8.886681 9.195252 20 C 7.537188 5.240657 5.257458 4.914581 5.441772 21 C 8.495633 6.283407 6.501576 6.128401 6.734157 22 C 9.452831 7.360926 7.564894 7.319995 7.836865 23 C 9.557509 7.552621 7.597666 7.512106 7.872113 24 C 8.716460 6.711551 6.566848 6.564447 6.804946 25 C 7.673514 5.513244 5.313567 5.206448 5.503891 26 C 3.272107 2.526763 1.516911 2.515673 3.005900 27 C 3.979679 3.630198 2.524335 3.557449 3.574425 28 C 4.563797 4.767140 3.792832 4.698192 4.578838 29 C 4.595424 5.104092 4.332911 5.070867 5.084125 30 C 3.987307 4.385670 3.832032 4.403618 4.703265 31 C 3.276388 3.084967 2.547517 3.130451 3.707536 32 H 3.119893 4.447628 5.127865 6.640191 7.571823 33 H 1.077384 2.827669 3.677450 4.707320 5.882588 34 H 4.652847 2.617254 1.920180 2.505693 3.040652 35 H 4.650623 2.758514 2.158494 1.090114 2.155236 36 H 7.931867 5.585981 5.826702 4.937436 5.690529 37 H 8.646756 6.439058 6.792887 6.298273 7.021399 38 H 10.263915 8.222191 8.525298 8.251435 8.816783 39 H 9.039305 7.172797 6.907056 7.035370 7.137401 40 H 7.155834 5.029519 4.594363 4.575019 4.723046 41 H 4.471114 3.882941 2.718491 3.785193 3.665334 42 H 5.418767 6.151035 5.412202 6.114644 6.041174 43 H 4.457497 5.044655 4.676066 5.090824 5.453517 44 H 2.653066 1.086915 2.180419 2.667933 4.137288 45 H 3.279073 1.087603 2.157068 2.840149 4.205570 46 H 6.161888 4.167622 2.765956 2.155793 1.088097 47 H 6.755828 4.689157 3.499580 2.165697 1.088619 48 H 5.811347 4.236013 2.803073 2.164681 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.425409 0.000000 18 C 2.222775 1.367128 0.000000 19 C 7.717339 6.598693 5.686108 0.000000 20 C 3.586004 2.530526 1.466151 4.220048 0.000000 21 C 4.711682 3.019424 2.496237 3.709493 1.398137 22 C 5.962643 4.395018 3.763842 2.447143 2.416661 23 C 6.306149 5.195538 4.258303 1.427813 2.792236 24 C 5.521382 4.933846 3.752536 2.448201 2.416609 25 C 4.140993 3.756438 2.478202 3.711443 1.397559 26 C 3.835266 6.192556 5.728592 10.280591 6.745022 27 C 4.832324 7.195246 6.543432 10.566938 7.381753 28 C 6.074867 8.472253 7.887049 11.912203 8.757767 29 C 6.521071 8.908566 8.512576 12.927071 9.528911 30 C 5.824398 8.126209 7.909461 12.702174 9.051467 31 C 4.494981 6.773407 6.558167 11.442458 7.717279 32 H 7.039823 8.459057 7.685554 10.041037 7.979466 33 H 5.485208 7.208777 7.030515 11.452469 8.019826 34 H 2.503648 4.249302 3.238409 7.107529 3.831383 35 H 2.116673 4.255869 4.324773 9.777413 5.690272 36 H 3.480403 1.076056 2.205487 6.594700 2.930948 37 H 4.819558 2.726487 2.720139 4.572629 2.154179 38 H 6.850001 5.056390 4.635802 2.664716 3.396907 39 H 6.159558 5.870826 4.619178 2.667142 3.396641 40 H 3.755859 4.023299 2.673797 4.583905 2.142620 41 H 4.855593 7.116031 6.287208 9.838415 6.944579 42 H 7.578585 9.968319 9.584857 13.950859 10.597861 43 H 6.467110 8.670232 8.595819 13.570306 9.808510 44 H 3.050654 4.666860 4.602593 9.546731 5.747200 45 H 2.621849 3.920349 3.444850 7.860528 4.307030 46 H 2.745750 4.790408 4.148549 8.479561 5.022508 47 H 2.700174 4.528975 4.396955 9.376833 5.560220 48 H 3.427233 5.715111 5.378402 10.156588 6.479548 21 22 23 24 25 21 C 0.000000 22 C 1.381194 0.000000 23 C 2.404696 1.398172 0.000000 24 C 2.780672 2.419160 1.396986 0.000000 25 C 2.407824 2.781465 2.405197 1.382456 0.000000 26 C 8.010449 9.054317 9.017915 7.917475 6.705565 27 C 8.711343 9.629389 9.397465 8.181052 7.086241 28 C 10.088224 11.011393 10.762528 9.527832 8.452537 29 C 10.816237 11.836509 11.716785 10.542343 9.389622 30 C 10.267555 11.381445 11.422411 10.346389 9.112520 31 C 8.909754 10.042612 10.138066 9.111313 7.850426 32 H 8.859779 9.422995 9.178457 8.326454 7.691810 33 H 8.965848 10.018740 10.224578 9.407348 8.281607 34 H 5.161863 6.039025 5.864703 4.735523 3.559311 35 H 6.795796 8.059340 8.379485 7.516664 6.144856 36 H 2.916147 4.237657 5.263259 5.278206 4.283544 37 H 1.081002 2.127647 3.379901 3.861484 3.391662 38 H 2.141451 1.080256 2.149756 3.396617 3.861688 39 H 3.860971 3.396955 2.148863 1.080315 2.142152 40 H 3.384470 3.861223 3.385782 2.138434 1.079798 41 H 8.297461 9.103389 8.738237 7.465177 6.468015 42 H 11.891435 12.903199 12.758012 11.564104 10.430516 43 H 10.972642 12.136858 12.263516 11.238031 9.974262 44 H 6.688004 7.863558 8.214866 7.471943 6.225743 45 H 5.276150 6.330551 6.569926 5.821103 4.656981 46 H 6.378094 7.351719 7.219064 6.058824 4.838064 47 H 6.761581 7.902699 8.040239 7.066834 5.765426 48 H 7.788488 8.875649 8.857925 7.737302 6.466791 26 27 28 29 30 26 C 0.000000 27 C 1.390842 0.000000 28 C 2.398655 1.382612 0.000000 29 C 2.816027 2.424465 1.382412 0.000000 30 C 2.437074 2.783414 2.377692 1.387731 0.000000 31 C 1.389658 2.373258 2.711950 2.385199 1.380110 32 H 5.183493 5.182825 5.782356 6.348293 6.342702 33 H 3.340237 4.224858 4.646635 4.370498 3.508222 34 H 3.183017 3.590407 4.972396 5.854282 5.615973 35 H 2.705438 3.936473 4.874056 4.942964 4.030482 36 H 7.235963 8.264003 9.534044 9.935012 9.104290 37 H 8.304173 9.142887 10.501402 11.113255 10.441448 38 H 10.027476 10.649623 12.032225 12.824570 12.320947 39 H 8.147563 8.229586 9.529065 10.638401 10.582137 40 H 5.892474 6.152784 7.500137 8.492518 8.311982 41 H 2.140567 1.078112 2.142557 3.396468 3.861432 42 H 3.895370 3.394929 2.139103 1.079619 2.158967 43 H 3.399962 3.862728 3.372343 2.159775 1.079916 44 H 2.887011 4.182730 5.160534 5.220508 4.249729 45 H 3.444928 4.433607 5.670266 6.125476 5.453000 46 H 3.359191 3.616839 4.722803 5.487924 5.324361 47 H 3.998257 4.617604 5.529447 5.916083 5.449250 48 H 2.664536 3.043432 3.800999 4.218034 3.951751 31 32 33 34 35 31 C 0.000000 32 H 5.784926 0.000000 33 H 2.897887 4.150035 0.000000 34 H 4.418031 5.319479 5.200115 0.000000 35 H 2.795798 7.020207 4.412447 3.510863 0.000000 36 H 7.755267 9.303794 8.052689 5.284453 5.196720 37 H 9.066055 9.275613 9.017870 5.699284 6.814716 38 H 10.967962 10.217483 10.811842 7.063283 8.930250 39 H 9.418714 8.366666 9.793653 5.001689 8.048079 40 H 7.106864 7.202949 7.770181 2.753714 5.593360 41 H 3.357589 5.080157 4.917396 3.149792 4.415068 42 H 3.376613 7.039590 5.143384 6.903033 5.941013 43 H 2.128565 7.028480 3.755590 6.533559 4.520534 44 H 2.960268 5.149506 2.562770 3.526833 2.457738 45 H 4.132077 4.662042 3.720873 2.376761 3.251341 46 H 4.351166 7.430383 6.361099 2.581160 3.053565 47 H 4.501219 8.586115 6.690165 3.872756 2.513859 48 H 3.199965 7.619243 5.749623 3.675958 2.478452 36 37 38 39 40 36 H 0.000000 37 H 2.283544 0.000000 38 H 4.694992 2.453450 0.000000 39 H 6.291101 4.941749 4.287088 0.000000 40 H 4.752813 4.282704 4.941461 2.469767 0.000000 41 H 8.189367 8.841158 10.147750 7.409373 5.483241 42 H 10.990031 12.191758 13.895902 11.621813 9.513995 43 H 9.595154 11.060908 13.042064 11.528032 9.220011 44 H 5.530420 6.675734 8.660019 8.024405 5.823768 45 H 4.820578 5.442169 7.169072 6.361032 4.323262 46 H 5.807047 6.822091 8.376484 6.278630 3.953152 47 H 5.430818 6.960005 8.834562 7.472861 5.096774 48 H 6.718925 8.081145 9.867299 7.989613 5.618365 41 42 43 44 45 41 H 0.000000 42 H 4.275929 0.000000 43 H 4.940800 2.519933 0.000000 44 H 4.640669 6.229935 4.702390 0.000000 45 H 4.474393 7.182396 6.118840 1.768791 0.000000 46 H 3.382033 6.440502 6.187218 4.648653 4.319713 47 H 4.731610 6.820512 6.074857 4.775410 4.899777 48 H 3.324446 5.108105 4.707141 4.427837 4.770882 46 47 48 46 H 0.000000 47 H 1.770494 0.000000 48 H 1.767593 1.767883 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393424 0.0703519 0.0656439 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.7056342328 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.6658116823 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65150.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= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 3019 2808. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-15 for 1305 831. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54787844 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 -0.000000293 0.000000507 -0.000000552 2 9 0.000000987 0.000001052 0.000000246 3 9 0.000000998 0.000000765 0.000000463 4 8 0.000000105 0.000000009 0.000000097 5 7 0.000000784 -0.000000172 0.000000801 6 7 0.000000568 -0.000000447 0.000000833 7 7 0.000001427 -0.000000184 0.000001325 8 7 -0.000000452 0.000000001 -0.000000476 9 7 -0.000002147 -0.000002248 -0.000000568 10 6 0.000000945 -0.000000478 0.000001172 11 6 0.000001129 0.000000058 0.000000994 12 6 0.000000522 0.000000168 0.000000353 13 6 0.000000322 0.000000309 0.000000100 14 6 0.000000104 0.000000647 -0.000000299 15 6 -0.000000066 0.000000847 -0.000000549 16 6 -0.000000153 0.000000311 -0.000000362 17 6 -0.000000787 0.000000057 -0.000000621 18 6 -0.000000729 -0.000000204 -0.000000589 19 6 -0.000001790 -0.000001996 -0.000000450 20 6 -0.000001005 -0.000000693 -0.000000446 21 6 -0.000001272 -0.000000914 -0.000000548 22 6 -0.000001582 -0.000001310 -0.000000581 23 6 -0.000001577 -0.000001512 -0.000000494 24 6 -0.000001326 -0.000001262 -0.000000492 25 6 -0.000001078 -0.000000827 -0.000000538 26 6 0.000000670 0.000000639 0.000000243 27 6 0.000000704 0.000000554 0.000000284 28 6 0.000001030 0.000000826 0.000000375 29 6 0.000001295 0.000001190 0.000000464 30 6 0.000001290 0.000001259 0.000000411 31 6 0.000000956 0.000001006 0.000000297 32 1 0.000000968 -0.000000828 0.000001401 33 1 0.000001241 0.000000443 0.000000899 34 1 -0.000000137 -0.000000135 -0.000000051 35 1 0.000000311 0.000000900 -0.000000269 36 1 -0.000000841 -0.000000037 -0.000000763 37 1 -0.000001188 -0.000000801 -0.000000622 38 1 -0.000001698 -0.000001531 -0.000000607 39 1 -0.000001378 -0.000001401 -0.000000433 40 1 -0.000000905 -0.000000648 -0.000000426 41 1 0.000000463 0.000000294 0.000000243 42 1 0.000001542 0.000001386 0.000000555 43 1 0.000001522 0.000001519 0.000000461 44 1 0.000000589 0.000000373 0.000000329 45 1 0.000000221 -0.000000145 0.000000293 46 1 -0.000000245 0.000000568 -0.000000576 47 1 -0.000000220 0.000001032 -0.000000835 48 1 0.000000176 0.000001056 -0.000000494 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002248 RMS 0.000000860 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 0.000000027 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= -4.41D-11 DEPred=-2.29D-11 R= 1.92D+00 Trust test= 1.92D+00 RLast= 7.99D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 0 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 0 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00173 0.00196 0.00310 0.00371 0.00691 Eigenvalues --- 0.00860 0.01142 0.01376 0.01700 0.01776 Eigenvalues --- 0.01839 0.01878 0.01945 0.02113 0.02127 Eigenvalues --- 0.02183 0.02194 0.02222 0.02231 0.02237 Eigenvalues --- 0.02247 0.02257 0.02267 0.02281 0.02296 Eigenvalues --- 0.02310 0.02319 0.02320 0.02335 0.02404 Eigenvalues --- 0.02503 0.02589 0.02658 0.03770 0.04565 Eigenvalues --- 0.04861 0.05001 0.05392 0.05463 0.05590 Eigenvalues --- 0.05706 0.06019 0.06601 0.06758 0.07133 Eigenvalues --- 0.07617 0.08081 0.08322 0.09526 0.12798 Eigenvalues --- 0.15292 0.15551 0.15887 0.15922 0.15996 Eigenvalues --- 0.16001 0.16001 0.16003 0.16006 0.16021 Eigenvalues --- 0.16031 0.16130 0.16233 0.16700 0.17182 Eigenvalues --- 0.19021 0.19625 0.20968 0.22059 0.22245 Eigenvalues --- 0.22712 0.23006 0.23139 0.23777 0.24111 Eigenvalues --- 0.24488 0.24647 0.24897 0.25001 0.25008 Eigenvalues --- 0.25607 0.25786 0.26023 0.26425 0.27438 Eigenvalues --- 0.29720 0.29863 0.30634 0.30965 0.32535 Eigenvalues --- 0.33769 0.34294 0.34803 0.34988 0.35047 Eigenvalues --- 0.35136 0.35329 0.35526 0.35894 0.35955 Eigenvalues --- 0.35992 0.36022 0.36034 0.36084 0.36179 Eigenvalues --- 0.36504 0.36575 0.36637 0.37341 0.38356 Eigenvalues --- 0.39233 0.41306 0.41933 0.42929 0.43212 Eigenvalues --- 0.43499 0.44250 0.46140 0.46472 0.47200 Eigenvalues --- 0.47266 0.47540 0.48007 0.48353 0.48635 Eigenvalues --- 0.48856 0.50051 0.51082 0.52332 0.52822 Eigenvalues --- 0.53079 0.53695 0.54955 0.56202 0.60955 Eigenvalues --- 0.64658 0.68365 1.29424 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 130 129 128 127 126 125 124 123 122 121 RFO step: Lambda=-1.39302008D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72891031D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003450 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27545 0.00000 0.00000 0.00000 0.00000 3.27545 R2 3.23734 -0.00000 0.00000 -0.00000 -0.00000 3.23734 R3 2.56532 -0.00000 0.00000 0.00000 0.00000 2.56532 R4 2.53478 -0.00000 0.00000 -0.00000 -0.00000 2.53478 R5 2.65006 0.00000 0.00000 -0.00000 -0.00000 2.65006 R6 1.83392 -0.00000 0.00000 -0.00000 -0.00000 1.83392 R7 2.54775 -0.00000 0.00000 -0.00000 -0.00000 2.54774 R8 2.54093 0.00000 0.00000 0.00000 0.00000 2.54093 R9 2.72097 -0.00000 0.00000 -0.00000 -0.00000 2.72097 R10 2.49165 0.00000 0.00000 0.00000 0.00000 2.49165 R11 2.56303 -0.00000 0.00000 -0.00000 -0.00000 2.56303 R12 2.48691 0.00000 0.00000 0.00000 0.00000 2.48691 R13 2.45779 -0.00000 0.00000 -0.00000 -0.00000 2.45779 R14 2.60049 0.00000 0.00000 0.00000 0.00000 2.60049 R15 2.18994 -0.00000 0.00000 -0.00000 -0.00000 2.18994 R16 2.03545 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2.61008 0.00000 0.00000 -0.00000 -0.00000 2.61008 R36 2.04280 -0.00000 0.00000 -0.00000 -0.00000 2.04280 R37 2.64216 0.00000 0.00000 0.00000 0.00000 2.64216 R38 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R39 2.63992 0.00000 0.00000 -0.00000 -0.00000 2.63992 R40 2.61246 0.00000 0.00000 0.00000 0.00000 2.61246 R41 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R42 2.04052 0.00000 0.00000 -0.00000 -0.00000 2.04052 R43 2.62831 0.00000 0.00000 0.00000 0.00000 2.62831 R44 2.62607 0.00000 0.00000 -0.00000 -0.00000 2.62607 R45 2.61276 0.00000 0.00000 -0.00000 -0.00000 2.61276 R46 2.03734 0.00000 0.00000 0.00000 0.00000 2.03734 R47 2.61238 0.00000 0.00000 0.00000 0.00000 2.61238 R48 2.62243 0.00000 0.00000 -0.00000 -0.00000 2.62243 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60803 0.00000 0.00000 0.00000 0.00000 2.60803 R51 2.04075 -0.00000 0.00000 -0.00000 -0.00000 2.04074 A1 1.56128 0.00000 0.00000 -0.00000 -0.00000 1.56128 A2 1.86094 -0.00000 0.00000 -0.00000 -0.00000 1.86094 A3 1.91584 -0.00000 0.00000 -0.00000 -0.00000 1.91584 A4 2.12337 -0.00000 0.00000 0.00000 0.00000 2.12337 A5 2.24138 0.00000 0.00000 0.00000 0.00000 2.24138 A6 1.78269 0.00000 0.00000 0.00000 0.00000 1.78269 A7 1.78443 -0.00000 0.00000 -0.00000 -0.00000 1.78443 A8 1.95915 -0.00000 0.00000 0.00000 0.00000 1.95915 A9 2.01394 0.00000 0.00000 -0.00000 -0.00000 2.01394 A10 2.12032 -0.00000 0.00000 0.00000 0.00000 2.12032 A11 2.14890 -0.00000 0.00000 -0.00000 -0.00000 2.14890 A12 1.92785 -0.00000 0.00000 0.00000 0.00000 1.92785 A13 2.13772 0.00000 0.00000 -0.00000 -0.00000 2.13772 A14 2.21756 -0.00000 0.00000 0.00000 0.00000 2.21756 A15 1.97336 -0.00000 0.00000 -0.00000 -0.00000 1.97336 A16 1.88252 0.00000 0.00000 0.00000 0.00000 1.88252 A17 1.88178 0.00000 0.00000 0.00000 0.00000 1.88178 A18 1.92858 0.00000 0.00000 0.00000 0.00000 1.92858 A19 1.89594 0.00000 0.00000 0.00000 0.00000 1.89594 A20 1.90001 -0.00000 0.00000 -0.00000 -0.00000 1.90001 A21 1.91750 -0.00000 0.00000 0.00000 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0.00000 -3.14120 D30 1.22801 -0.00000 0.00000 -0.00000 -0.00000 1.22801 D31 -2.94089 -0.00000 0.00000 -0.00000 -0.00000 -2.94089 D32 -0.83127 -0.00000 0.00000 -0.00000 -0.00000 -0.83127 D33 -2.94327 -0.00000 0.00000 -0.00000 -0.00000 -2.94327 D34 -0.82899 -0.00000 0.00000 -0.00000 -0.00000 -0.82899 D35 1.28064 -0.00000 0.00000 -0.00000 -0.00000 1.28064 D36 -0.86007 0.00000 0.00000 -0.00000 -0.00000 -0.86007 D37 1.25421 -0.00000 0.00000 -0.00000 -0.00000 1.25421 D38 -2.91935 0.00000 0.00000 -0.00000 -0.00000 -2.91935 D39 -0.96851 0.00000 0.00000 -0.00000 -0.00000 -0.96852 D40 1.15674 -0.00000 0.00000 -0.00000 -0.00000 1.15674 D41 -3.06405 0.00000 0.00000 -0.00000 -0.00000 -3.06405 D42 -3.07651 0.00000 0.00000 -0.00000 -0.00000 -3.07652 D43 -0.95125 -0.00000 0.00000 -0.00000 -0.00000 -0.95126 D44 1.11114 0.00000 0.00000 -0.00000 -0.00000 1.11113 D45 1.08151 -0.00000 0.00000 -0.00000 -0.00000 1.08151 D46 -3.07641 -0.00000 0.00000 -0.00000 -0.00000 -3.07642 D47 -1.01402 0.00000 0.00000 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0.00000 -0.00000 -0.00000 3.13991 D85 0.00561 0.00000 0.00000 -0.00000 -0.00000 0.00561 D86 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D87 -3.11845 0.00000 0.00000 -0.00000 -0.00000 -3.11846 D88 0.01439 -0.00000 0.00000 -0.00000 -0.00000 0.01439 D89 3.13984 -0.00000 0.00000 -0.00000 -0.00000 3.13984 D90 0.00067 -0.00000 0.00000 -0.00000 -0.00000 0.00067 D91 0.00693 -0.00000 0.00000 -0.00000 -0.00000 0.00693 D92 -3.13223 -0.00000 0.00000 -0.00000 -0.00000 -3.13223 D93 3.14032 -0.00000 0.00000 0.00000 0.00000 3.14032 D94 0.00122 -0.00000 0.00000 0.00000 0.00000 0.00122 D95 -0.00370 -0.00000 0.00000 0.00000 0.00000 -0.00370 D96 3.14038 -0.00000 0.00000 0.00000 0.00000 3.14038 D97 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D98 -3.13370 -0.00000 0.00000 0.00000 0.00000 -3.13370 D99 3.13956 0.00000 0.00000 0.00000 0.00000 3.13957 D100 0.00539 -0.00000 0.00000 0.00000 0.00000 0.00539 D101 3.13400 -0.00000 0.00000 -0.00000 -0.00000 3.13400 D102 -0.01415 -0.00000 0.00000 0.00000 0.00000 -0.01415 D103 -0.00351 -0.00000 0.00000 0.00000 0.00000 -0.00351 D104 3.13152 0.00000 0.00000 0.00000 0.00000 3.13152 D105 0.03077 0.00000 0.00000 -0.00000 -0.00000 0.03077 D106 -3.13430 0.00000 0.00000 0.00000 0.00000 -3.13430 D107 -3.11498 -0.00000 0.00000 -0.00000 -0.00000 -3.11499 D108 0.00313 -0.00000 0.00000 -0.00000 -0.00000 0.00313 D109 -3.14026 0.00000 0.00000 0.00000 0.00000 -3.14026 D110 -0.00066 0.00000 0.00000 -0.00000 -0.00000 -0.00066 D111 0.00795 -0.00000 0.00000 -0.00000 -0.00000 0.00795 D112 -3.13564 -0.00000 0.00000 -0.00000 -0.00000 -3.13564 D113 -3.13826 -0.00000 0.00000 -0.00000 -0.00000 -3.13826 D114 -0.00363 -0.00000 0.00000 -0.00000 -0.00000 -0.00363 D115 0.00534 -0.00000 0.00000 0.00000 0.00000 0.00534 D116 3.13996 -0.00000 0.00000 0.00000 0.00000 3.13996 D117 -0.00564 -0.00000 0.00000 -0.00000 -0.00000 -0.00564 D118 3.13151 -0.00000 0.00000 0.00000 0.00000 3.13151 D119 -3.14016 -0.00000 0.00000 -0.00000 -0.00000 -3.14016 D120 -0.00302 -0.00000 0.00000 0.00000 0.00000 -0.00302 D121 3.11986 0.00000 0.00000 0.00000 0.00000 3.11986 D122 0.00151 0.00000 0.00000 0.00000 0.00000 0.00151 D123 -0.01739 0.00000 0.00000 0.00000 0.00000 -0.01739 D124 -3.13574 0.00000 0.00000 0.00000 0.00000 -3.13574 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000218 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-1.022289D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901160 8.086270 6.690732 2 9 0 -1.728363 11.014393 3.034133 3 9 0 2.309219 9.219927 -0.088463 4 8 0 1.183018 8.321552 4.465787 5 7 0 1.082118 11.276526 4.991510 6 7 0 2.353314 11.065649 5.388066 7 7 0 2.189137 12.999823 4.228907 8 7 0 -0.473194 7.322546 6.508633 9 7 0 3.562771 4.013022 12.045130 10 6 0 2.973067 12.125768 4.907894 11 6 0 1.006487 12.426889 4.299480 12 6 0 0.044195 10.308588 5.234526 13 6 0 0.064047 9.132850 4.228537 14 6 0 -1.251574 8.307425 4.386447 15 6 0 -1.243554 7.077590 3.477986 16 6 0 -1.419513 7.883125 5.814513 17 6 0 -2.169799 7.365882 8.062210 18 6 0 -0.873575 7.026027 7.791395 19 6 0 2.812872 4.525996 11.325769 20 6 0 0.072003 6.389153 8.713282 21 6 0 -0.186757 6.321705 10.085609 22 6 0 0.705700 5.710447 10.944433 23 6 0 1.886746 5.156839 10.440909 24 6 0 2.159089 5.225070 9.072427 25 6 0 1.257305 5.835989 8.221104 26 6 0 0.181197 9.636754 2.802572 27 6 0 1.215621 9.197564 1.983108 28 6 0 1.303573 9.659249 0.682828 29 6 0 0.394435 10.553033 0.148336 30 6 0 -0.638784 11.002667 0.958326 31 6 0 -0.723225 10.538860 2.255422 32 1 0 4.028643 12.277088 5.059655 33 1 0 0.081404 12.794390 3.887265 34 1 0 1.035043 7.887695 5.321170 35 1 0 -2.084298 8.956786 4.115803 36 1 0 -2.728259 7.215754 8.969668 37 1 0 -1.085773 6.764755 10.490631 38 1 0 0.501007 5.664346 12.004116 39 1 0 3.072654 4.797777 8.685259 40 1 0 1.460769 5.884282 7.161749 41 1 0 1.945476 8.504553 2.369596 42 1 0 0.500675 10.889582 -0.871970 43 1 0 -1.373824 11.707997 0.599937 44 1 0 -0.910508 10.826680 5.195705 45 1 0 0.187963 9.910932 6.236565 46 1 0 -0.384000 6.452767 3.711909 47 1 0 -2.151534 6.493607 3.618083 48 1 0 -1.181213 7.376841 2.433268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829086 0.000000 3 F 8.625004 5.410433 0.000000 4 O 4.656849 4.216297 4.776672 0.000000 5 N 5.378809 3.434943 5.616182 3.003071 0.000000 6 N 6.179250 4.712082 5.779360 3.122541 1.348208 7 N 7.490975 4.551508 5.739487 4.791096 2.185591 8 N 2.551755 5.222770 7.406993 2.813231 4.511608 9 N 9.329702 12.578289 13.263006 9.037317 10.424283 10 C 7.348646 5.181658 5.817919 4.227504 2.074583 11 C 6.311004 3.328010 5.588895 4.112494 1.344605 12 C 3.966654 2.912362 5.886402 2.415820 1.439876 13 C 3.993768 2.859989 4.866710 1.402351 2.492777 14 C 2.842494 3.063291 5.791090 2.435926 3.824628 15 C 3.753242 3.991299 5.470956 2.900249 5.032948 16 C 1.733293 4.198897 7.108840 2.963857 4.295423 17 C 1.713126 6.228005 9.483277 5.008886 5.941152 18 C 2.539031 6.266519 8.776988 4.119178 5.452598 19 C 8.173694 11.466182 12.351977 8.007623 9.417431 20 C 3.976256 7.542339 9.512577 4.796846 6.225618 21 C 4.691147 8.609365 10.869283 6.120300 7.218735 22 C 6.062009 9.830023 11.688135 7.001326 8.158445 23 C 6.750514 10.111393 11.294018 6.797994 8.233708 24 C 6.282122 9.224398 9.995164 5.635782 7.377931 25 C 4.969772 7.914211 9.033629 4.503993 6.329329 26 C 5.198337 2.365994 3.613904 2.345140 2.879576 27 C 6.351739 3.615600 2.342618 2.632899 3.659288 28 C 7.499930 4.069114 1.341349 4.014317 4.607533 29 C 7.729736 3.612056 2.345132 4.923592 4.944965 30 C 6.817932 2.344418 3.600646 4.775942 4.393526 31 C 5.516392 1.357507 4.053282 3.665505 3.359998 32 H 8.261085 6.232195 6.229427 4.908821 3.112520 33 H 6.238711 2.677963 5.791922 4.642685 2.127133 34 H 4.172389 4.758486 5.715111 0.970468 3.405152 35 H 2.838190 2.351689 6.086713 3.346844 4.021721 36 H 2.445658 7.117585 10.556639 6.066780 6.843579 37 H 4.413759 8.606491 11.378535 6.623426 7.436138 38 H 6.758144 10.679592 12.733509 8.021988 9.000605 39 H 7.104841 9.676326 9.854767 5.813059 7.718821 40 H 4.908873 7.316134 8.025706 3.644948 5.824913 41 H 6.506693 4.498666 2.585754 2.238045 3.911988 42 H 8.753599 4.499093 2.583111 5.962551 5.904930 43 H 7.248962 2.555797 4.497688 5.740231 5.050122 44 H 3.702384 2.318731 6.393021 3.345340 2.052953 45 H 3.616399 3.891722 6.706951 2.579132 2.052930 46 H 4.228216 4.803657 5.417880 2.552692 5.201493 47 H 3.541142 4.577944 6.408558 3.896052 5.934569 48 H 4.646235 3.727224 4.683931 3.257791 5.184092 6 7 8 9 10 6 N 0.000000 7 N 2.260892 0.000000 8 N 4.822410 6.672078 0.000000 9 N 9.773374 11.989279 7.608861 0.000000 10 C 1.318526 1.356297 6.124542 10.821485 0.000000 11 C 2.202711 1.316014 5.755356 11.718483 2.080451 12 C 2.434902 3.585358 3.287474 9.919619 3.462243 13 C 3.212625 4.412424 2.960517 9.977616 4.228650 14 C 4.648254 5.820817 2.465672 10.013753 5.718325 15 C 5.700042 6.886225 3.136603 10.290204 6.731168 16 C 4.954245 6.458878 1.300604 8.866874 6.173875 17 C 6.426342 8.089241 2.300858 7.743881 7.684744 18 C 5.701521 7.599853 1.376120 6.844971 7.008465 19 C 8.845031 11.070693 6.467126 1.158867 9.948433 20 C 6.175034 8.263947 2.455389 5.378911 7.470334 21 C 7.143099 9.194731 3.725384 4.819616 8.395258 22 C 7.890883 10.021671 4.864666 3.500805 9.095994 23 C 7.788642 10.009636 5.071725 2.586678 8.964392 24 C 6.908299 9.160096 4.230999 3.503762 8.100958 25 C 6.047866 8.253876 2.852549 4.823024 7.313174 26 C 3.666690 4.168511 4.417994 11.335179 4.292098 27 C 4.046954 4.522004 5.181522 11.559969 4.496373 28 C 5.021871 4.951598 6.523579 12.887426 5.169342 29 C 5.617362 5.085154 7.186251 13.940725 5.637040 30 C 5.345953 4.762611 6.661578 13.763191 5.468629 31 C 4.422223 4.293347 5.338258 12.521769 4.818346 32 H 2.093362 2.143891 6.849347 10.830913 1.077111 33 H 3.225294 2.145101 6.092637 12.481310 3.138543 34 H 3.441178 5.353393 2.001060 8.161749 4.678460 35 H 5.075269 5.883977 3.315424 10.918078 6.020531 36 H 7.312451 8.950478 3.339673 7.700196 8.550518 37 H 7.507408 9.423921 4.067271 5.621162 8.739656 38 H 8.739407 10.821871 5.822287 3.478930 9.910470 39 H 7.118648 9.376205 4.866744 3.484938 8.244868 40 H 5.548797 7.730653 2.497074 5.636261 6.806104 41 H 3.979536 4.870714 4.937482 10.789136 4.540054 42 H 6.530799 5.772605 8.255027 14.950418 6.406848 43 H 6.101668 5.247183 7.413232 14.648381 6.134206 44 H 3.278207 3.907051 3.767490 10.646633 4.105195 45 H 2.596549 4.192450 2.685310 8.939469 3.798377 46 H 5.619704 7.053528 2.930211 9.537921 6.699494 47 H 6.658083 7.845086 3.443726 10.479586 7.723107 48 H 5.901781 6.797169 4.136767 11.234258 6.777472 11 12 13 14 15 11 C 0.000000 12 C 2.507493 0.000000 13 C 3.426940 1.547503 0.000000 14 C 4.698552 2.530397 1.561129 0.000000 15 C 5.861104 3.896547 2.548969 1.529006 0.000000 16 C 5.369040 2.891660 2.505610 1.499202 2.477742 17 C 7.061212 4.642960 4.775907 3.903956 4.685739 18 C 6.700553 4.260878 4.244030 3.657668 4.329554 19 C 10.726410 8.843482 8.896620 8.886682 9.195266 20 C 7.537185 5.240656 5.257458 4.914582 5.441778 21 C 8.495669 6.283436 6.501594 6.128407 6.734156 22 C 9.452855 7.360946 7.564907 7.320000 7.836868 23 C 9.557491 7.552611 7.597661 7.512108 7.872125 24 C 8.716404 6.711513 6.566826 6.564445 6.804966 25 C 7.673461 5.513204 5.313544 5.206445 5.503911 26 C 3.272108 2.526763 1.516911 2.515673 3.005898 27 C 3.979680 3.630198 2.524335 3.557449 3.574422 28 C 4.563798 4.767141 3.792832 4.698191 4.578835 29 C 4.595426 5.104092 4.332911 5.070867 5.084121 30 C 3.987309 4.385669 3.832032 4.403618 4.703261 31 C 3.276390 3.084967 2.547518 3.130451 3.707533 32 H 3.119892 4.447628 5.127865 6.640190 7.571824 33 H 1.077384 2.827669 3.677451 4.707321 5.882587 34 H 4.652843 2.617252 1.920180 2.505694 3.040658 35 H 4.650624 2.758513 2.158494 1.090114 2.155236 36 H 7.931892 5.586001 5.826710 4.937435 5.690520 37 H 8.646830 6.439116 6.792921 6.298284 7.021392 38 H 10.263962 8.222226 8.525320 8.251442 8.816782 39 H 9.039217 7.172736 6.907021 7.035365 7.137428 40 H 7.155743 5.029448 4.594318 4.575012 4.723077 41 H 4.471115 3.882941 2.718491 3.785192 3.665332 42 H 5.418769 6.151035 5.412202 6.114643 6.041170 43 H 4.457500 5.044655 4.676067 5.090825 5.453514 44 H 2.653066 1.086915 2.180420 2.667934 4.137288 45 H 3.279073 1.087603 2.157068 2.840148 4.205571 46 H 6.161885 4.167622 2.765953 2.155793 1.088097 47 H 6.755829 4.689157 3.499580 2.165697 1.088619 48 H 5.811348 4.236014 2.803076 2.164681 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.425409 0.000000 18 C 2.222775 1.367128 0.000000 19 C 7.717340 6.598695 5.686110 0.000000 20 C 3.586005 2.530527 1.466151 4.220049 0.000000 21 C 4.711686 3.019421 2.496238 3.709493 1.398137 22 C 5.962646 4.395017 3.763842 2.447143 2.416661 23 C 6.306150 5.195540 4.258305 1.427813 2.792237 24 C 5.521381 4.933851 3.752537 2.448201 2.416610 25 C 4.140991 3.756443 2.478203 3.711444 1.397559 26 C 3.835267 6.192562 5.728594 10.280586 6.745022 27 C 4.832323 7.195249 6.543433 10.566933 7.381753 28 C 6.074867 8.472256 7.887050 11.912198 8.757767 29 C 6.521072 8.908570 8.512577 12.927066 9.528911 30 C 5.824400 8.126215 7.909464 12.702168 9.051467 31 C 4.494983 6.773415 6.558171 11.442452 7.717280 32 H 7.039824 8.459075 7.685556 10.041002 7.979459 33 H 5.485213 7.208799 7.030521 11.452449 8.019824 34 H 2.503648 4.249306 3.238411 7.107525 3.831383 35 H 2.116673 4.255868 4.324773 9.777412 5.690271 36 H 3.480403 1.076056 2.205488 6.594705 2.930950 37 H 4.819566 2.726480 2.720141 4.572628 2.154180 38 H 6.850005 5.056388 4.635803 2.664717 3.396908 39 H 6.159555 5.870832 4.619178 2.667142 3.396641 40 H 3.755855 4.023306 2.673798 4.583905 2.142620 41 H 4.855592 7.116032 6.287208 9.838411 6.944578 42 H 7.578586 9.968323 9.584859 13.950854 10.597862 43 H 6.467112 8.670240 8.595822 13.570300 9.808510 44 H 3.050660 4.666882 4.602601 9.546720 5.747201 45 H 2.621852 3.920369 3.444856 7.860514 4.307029 46 H 2.745752 4.790405 4.148556 8.479582 5.022521 47 H 2.700170 4.528958 4.396952 9.376847 5.560223 48 H 3.427233 5.715103 5.378405 10.156604 6.479556 21 22 23 24 25 21 C 0.000000 22 C 1.381194 0.000000 23 C 2.404696 1.398172 0.000000 24 C 2.780672 2.419160 1.396986 0.000000 25 C 2.407823 2.781465 2.405197 1.382456 0.000000 26 C 8.010466 9.054330 9.017911 7.917454 6.705543 27 C 8.711358 9.629401 9.397461 8.181032 7.086221 28 C 10.088239 11.011404 10.762525 9.527813 8.452518 29 C 10.816252 11.836522 11.716781 10.542323 9.389603 30 C 10.267572 11.381457 11.422407 10.346369 9.112500 31 C 8.909771 10.042625 10.138062 9.111292 7.850405 32 H 8.859819 9.423022 9.178430 8.326375 7.691738 33 H 8.965881 10.018763 10.224563 9.407299 8.281561 34 H 5.161879 6.039037 5.864700 4.735502 3.559286 35 H 6.795801 8.059343 8.379485 7.516659 6.144851 36 H 2.916141 4.237656 5.263264 5.278215 4.283553 37 H 1.081002 2.127646 3.379901 3.861484 3.391662 38 H 2.141450 1.080256 2.149756 3.396616 3.861687 39 H 3.860971 3.396955 2.148863 1.080315 2.142152 40 H 3.384470 3.861223 3.385782 2.138433 1.079797 41 H 8.297475 9.103400 8.738234 7.465157 6.467995 42 H 11.891451 12.903211 12.758008 11.564085 10.430498 43 H 10.972659 12.136871 12.263512 11.238011 9.974242 44 H 6.688032 7.863578 8.214858 7.471909 6.225709 45 H 5.276183 6.330573 6.569914 5.821061 4.656936 46 H 6.378098 7.351727 7.219083 6.058852 4.838093 47 H 6.761568 7.902692 8.040250 7.066861 5.765454 48 H 7.788490 8.875654 8.857940 7.737323 6.466811 26 27 28 29 30 26 C 0.000000 27 C 1.390843 0.000000 28 C 2.398656 1.382612 0.000000 29 C 2.816027 2.424465 1.382412 0.000000 30 C 2.437074 2.783414 2.377692 1.387731 0.000000 31 C 1.389658 2.373258 2.711950 2.385199 1.380110 32 H 5.183495 5.182827 5.782360 6.348297 6.342706 33 H 3.340238 4.224858 4.646636 4.370499 3.508223 34 H 3.183016 3.590407 4.972396 5.854282 5.615973 35 H 2.705439 3.936474 4.874058 4.942966 4.030484 36 H 7.235969 8.264006 9.534047 9.935016 9.104297 37 H 8.304206 9.142917 10.501431 11.113286 10.441481 38 H 10.027498 10.649644 12.032245 12.824591 12.320969 39 H 8.147528 8.229552 9.529032 10.638368 10.582104 40 H 5.892434 6.152744 7.500100 8.492483 8.311946 41 H 2.140567 1.078112 2.142557 3.396468 3.861432 42 H 3.895370 3.394929 2.139103 1.079619 2.158967 43 H 3.399962 3.862727 3.372343 2.159775 1.079916 44 H 2.887010 4.182729 5.160533 5.220507 4.249727 45 H 3.444928 4.433608 5.670267 6.125476 5.453000 46 H 3.359183 3.616829 4.722792 5.487914 5.324352 47 H 3.998257 4.617603 5.529446 5.916083 5.449251 48 H 2.664536 3.043434 3.800999 4.218031 3.951747 31 32 33 34 35 31 C 0.000000 32 H 5.784929 0.000000 33 H 2.897889 4.150035 0.000000 34 H 4.418031 5.319473 5.200112 0.000000 35 H 2.795800 7.020207 4.412448 3.510863 0.000000 36 H 7.755276 9.303818 8.052714 5.284457 5.196719 37 H 9.066089 9.275697 9.017940 5.699314 6.814726 38 H 10.967984 10.217540 10.811885 7.063303 8.930255 39 H 9.418680 8.366541 9.793576 5.001654 8.048071 40 H 7.106826 7.202829 7.770102 2.753659 5.593351 41 H 3.357589 5.080159 4.917396 3.149792 4.415068 42 H 3.376613 7.039595 5.143385 6.903033 5.941015 43 H 2.128566 7.028484 3.755591 6.533559 4.520536 44 H 2.960267 5.149505 2.562770 3.526832 2.457737 45 H 4.132077 4.662042 3.720873 2.376759 3.251338 46 H 4.351159 7.430380 6.361096 2.581167 3.053565 47 H 4.501220 8.586115 6.690167 3.872759 2.513861 48 H 3.199961 7.619247 5.749622 3.675968 2.478450 36 37 38 39 40 36 H 0.000000 37 H 2.283525 0.000000 38 H 4.694987 2.453448 0.000000 39 H 6.291112 4.941749 4.287088 0.000000 40 H 4.752825 4.282705 4.941461 2.469766 0.000000 41 H 8.189368 8.841186 10.147770 7.409339 5.483201 42 H 10.990035 12.191789 13.895924 11.621780 9.513961 43 H 9.595162 11.060942 13.042086 11.527998 9.219976 44 H 5.530443 6.675792 8.660054 8.024353 5.823709 45 H 4.820600 5.442234 7.169110 6.360967 4.323183 46 H 5.807042 6.822089 8.376488 6.278666 3.953195 47 H 5.430799 6.959978 8.834546 7.472901 5.096821 48 H 6.718916 8.081142 9.867301 7.989640 5.618393 41 42 43 44 45 41 H 0.000000 42 H 4.275929 0.000000 43 H 4.940800 2.519933 0.000000 44 H 4.640669 6.229934 4.702389 0.000000 45 H 4.474394 7.182397 6.118840 1.768791 0.000000 46 H 3.382024 6.440491 6.187210 4.648653 4.319715 47 H 4.731608 6.820512 6.074858 4.775411 4.899776 48 H 3.324451 5.108101 4.707135 4.427835 4.770884 46 47 48 46 H 0.000000 47 H 1.770494 0.000000 48 H 1.767593 1.767883 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393420 0.0703520 0.0656438 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.7055032750 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.6656807295 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65150.chk" B after Tr= -0.000018 -0.000012 0.000016 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 1270 227. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 1.80D-15 for 3536 3345. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54787844 A.U. after 4 cycles NFock= 4 Conv=0.49D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000303 0.000000533 -0.000000612 2 9 0.000000987 0.000001053 0.000000252 3 9 0.000001052 0.000000747 0.000000421 4 8 0.000000121 -0.000000037 0.000000102 5 7 0.000000660 0.000000176 0.000000664 6 7 0.000000833 -0.000000582 0.000000912 7 7 0.000001151 -0.000000214 0.000001199 8 7 -0.000000491 -0.000000070 -0.000000282 9 7 -0.000002049 -0.000002282 -0.000000475 10 6 0.000000998 -0.000000568 0.000001305 11 6 0.000001031 0.000000058 0.000000986 12 6 0.000000433 -0.000000020 0.000000333 13 6 0.000000309 0.000000545 0.000000096 14 6 0.000000161 0.000000606 -0.000000314 15 6 -0.000000046 0.000000854 -0.000000520 16 6 -0.000000265 0.000000373 -0.000000467 17 6 -0.000000542 0.000000027 -0.000000657 18 6 -0.000000720 -0.000000282 -0.000000444 19 6 -0.000002011 -0.000001932 -0.000000663 20 6 -0.000001047 -0.000000634 -0.000000589 21 6 -0.000001199 -0.000000906 -0.000000625 22 6 -0.000001388 -0.000001370 -0.000000601 23 6 -0.000001619 -0.000001443 -0.000000524 24 6 -0.000001439 -0.000001250 -0.000000438 25 6 -0.000001066 -0.000000917 -0.000000375 26 6 0.000000733 0.000000593 0.000000188 27 6 0.000000692 0.000000557 0.000000293 28 6 0.000000872 0.000000901 0.000000456 29 6 0.000001356 0.000001157 0.000000457 30 6 0.000001305 0.000001231 0.000000433 31 6 0.000000964 0.000000990 0.000000274 32 1 0.000001030 -0.000000815 0.000001416 33 1 0.000001381 0.000000422 0.000000952 34 1 -0.000000139 -0.000000129 -0.000000055 35 1 0.000000295 0.000000892 -0.000000263 36 1 -0.000000842 -0.000000059 -0.000000723 37 1 -0.000001213 -0.000000736 -0.000000606 38 1 -0.000001684 -0.000001500 -0.000000644 39 1 -0.000001447 -0.000001402 -0.000000406 40 1 -0.000000925 -0.000000669 -0.000000431 41 1 0.000000453 0.000000318 0.000000241 42 1 0.000001540 0.000001383 0.000000571 43 1 0.000001510 0.000001521 0.000000466 44 1 0.000000631 0.000000359 0.000000320 45 1 0.000000237 -0.000000123 0.000000284 46 1 -0.000000262 0.000000568 -0.000000586 47 1 -0.000000239 0.000001033 -0.000000834 48 1 0.000000201 0.000001046 -0.000000490 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002282 RMS 0.000000861 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000187 RMS 0.000000043 Search for a local minimum. Step number 131 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 131 DE= -4.55D-12 DEPred=-1.02D-11 R= 4.45D-01 Trust test= 4.45D-01 RLast= 9.79D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 0 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 0 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00173 0.00196 0.00310 0.00371 0.00691 Eigenvalues --- 0.00860 0.01142 0.01376 0.01700 0.01776 Eigenvalues --- 0.01839 0.01878 0.01945 0.02113 0.02127 Eigenvalues --- 0.02183 0.02194 0.02222 0.02231 0.02237 Eigenvalues --- 0.02247 0.02257 0.02267 0.02281 0.02296 Eigenvalues --- 0.02310 0.02319 0.02320 0.02335 0.02404 Eigenvalues --- 0.02503 0.02589 0.02658 0.03770 0.04565 Eigenvalues --- 0.04861 0.05001 0.05392 0.05463 0.05590 Eigenvalues --- 0.05706 0.06019 0.06601 0.06758 0.07133 Eigenvalues --- 0.07617 0.08081 0.08322 0.09526 0.12798 Eigenvalues --- 0.15292 0.15551 0.15887 0.15922 0.15996 Eigenvalues --- 0.16001 0.16001 0.16003 0.16006 0.16021 Eigenvalues --- 0.16031 0.16130 0.16233 0.16700 0.17182 Eigenvalues --- 0.19021 0.19625 0.20968 0.22059 0.22245 Eigenvalues --- 0.22712 0.23006 0.23139 0.23777 0.24111 Eigenvalues --- 0.24488 0.24647 0.24897 0.25001 0.25008 Eigenvalues --- 0.25607 0.25786 0.26023 0.26425 0.27438 Eigenvalues --- 0.29720 0.29863 0.30634 0.30965 0.32535 Eigenvalues --- 0.33769 0.34294 0.34803 0.34988 0.35047 Eigenvalues --- 0.35136 0.35329 0.35526 0.35894 0.35955 Eigenvalues --- 0.35992 0.36022 0.36034 0.36084 0.36179 Eigenvalues --- 0.36504 0.36575 0.36637 0.37341 0.38356 Eigenvalues --- 0.39233 0.41306 0.41933 0.42929 0.43212 Eigenvalues --- 0.43499 0.44250 0.46140 0.46472 0.47200 Eigenvalues --- 0.47266 0.47540 0.48007 0.48353 0.48635 Eigenvalues --- 0.48856 0.50051 0.51082 0.52332 0.52822 Eigenvalues --- 0.53079 0.53695 0.54955 0.56202 0.60955 Eigenvalues --- 0.64658 0.68365 1.29424 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 131 130 129 128 127 126 125 124 123 122 RFO step: Lambda=-3.53236097D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72891029D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005627 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27545 -0.00000 0.00000 0.00000 0.00000 3.27545 R2 3.23734 0.00000 0.00000 0.00000 0.00000 3.23734 R3 2.56532 -0.00000 0.00000 -0.00000 -0.00000 2.56532 R4 2.53478 0.00000 0.00000 0.00000 0.00000 2.53478 R5 2.65006 0.00000 0.00000 0.00000 0.00000 2.65006 R6 1.83392 -0.00000 0.00000 -0.00000 -0.00000 1.83392 R7 2.54774 0.00000 0.00000 0.00000 0.00000 2.54775 R8 2.54093 -0.00000 0.00000 -0.00000 -0.00000 2.54093 R9 2.72097 0.00000 0.00000 0.00000 0.00000 2.72097 R10 2.49165 -0.00000 0.00000 -0.00000 -0.00000 2.49165 R11 2.56303 0.00000 0.00000 0.00000 0.00000 2.56303 R12 2.48691 -0.00000 0.00000 0.00000 0.00000 2.48691 R13 2.45779 0.00000 0.00000 0.00000 0.00000 2.45779 R14 2.60049 -0.00000 0.00000 -0.00000 -0.00000 2.60049 R15 2.18994 0.00000 0.00000 -0.00000 -0.00000 2.18994 R16 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R17 2.03596 -0.00000 0.00000 -0.00000 -0.00000 2.03596 R18 2.92436 -0.00000 0.00000 -0.00000 -0.00000 2.92436 R19 2.05397 -0.00000 0.00000 0.00000 0.00000 2.05397 R20 2.05527 -0.00000 0.00000 0.00000 0.00000 2.05527 R21 2.95011 0.00000 0.00000 0.00000 0.00000 2.95011 R22 2.86655 -0.00000 0.00000 -0.00000 -0.00000 2.86655 R23 2.88940 -0.00000 0.00000 -0.00000 -0.00000 2.88940 R24 2.83308 0.00000 0.00000 -0.00000 -0.00000 2.83308 R25 2.06002 0.00000 0.00000 -0.00000 -0.00000 2.06002 R26 2.05621 -0.00000 0.00000 -0.00000 -0.00000 2.05621 R27 2.05719 0.00000 0.00000 0.00000 0.00000 2.05719 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58350 -0.00000 0.00000 -0.00000 -0.00000 2.58350 R30 2.03345 0.00000 0.00000 0.00000 0.00000 2.03345 R31 2.77062 -0.00000 0.00000 -0.00000 -0.00000 2.77062 R32 2.69818 -0.00000 0.00000 -0.00000 -0.00000 2.69817 R33 2.64210 -0.00000 0.00000 -0.00000 -0.00000 2.64210 R34 2.64100 -0.00000 0.00000 -0.00000 -0.00000 2.64100 R35 2.61008 -0.00000 0.00000 0.00000 0.00000 2.61008 R36 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 R37 2.64216 -0.00000 0.00000 -0.00000 -0.00000 2.64216 R38 2.04139 -0.00000 0.00000 -0.00000 -0.00000 2.04139 R39 2.63992 -0.00000 0.00000 0.00000 0.00000 2.63992 R40 2.61246 -0.00000 0.00000 -0.00000 -0.00000 2.61246 R41 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R42 2.04052 0.00000 0.00000 0.00000 0.00000 2.04052 R43 2.62831 -0.00000 0.00000 -0.00000 -0.00000 2.62831 R44 2.62607 -0.00000 0.00000 0.00000 0.00000 2.62607 R45 2.61276 -0.00000 0.00000 0.00000 0.00000 2.61276 R46 2.03734 -0.00000 0.00000 -0.00000 -0.00000 2.03734 R47 2.61238 -0.00000 0.00000 -0.00000 -0.00000 2.61238 R48 2.62243 -0.00000 0.00000 0.00000 0.00000 2.62243 R49 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60803 -0.00000 0.00000 -0.00000 -0.00000 2.60803 R51 2.04074 0.00000 0.00000 0.00000 0.00000 2.04075 A1 1.56128 -0.00000 0.00000 0.00000 0.00000 1.56128 A2 1.86094 -0.00000 0.00000 0.00000 0.00000 1.86094 A3 1.91584 0.00000 0.00000 0.00000 0.00000 1.91584 A4 2.12337 -0.00000 0.00000 -0.00000 -0.00000 2.12337 A5 2.24138 -0.00000 0.00000 -0.00000 -0.00000 2.24138 A6 1.78269 -0.00000 0.00000 -0.00000 -0.00000 1.78269 A7 1.78443 0.00000 0.00000 0.00000 0.00000 1.78443 A8 1.95915 0.00000 0.00000 -0.00000 -0.00000 1.95915 A9 2.01394 -0.00000 0.00000 0.00000 0.00000 2.01394 A10 2.12032 0.00000 0.00000 -0.00000 -0.00000 2.12032 A11 2.14890 0.00000 0.00000 0.00000 0.00000 2.14890 A12 1.92785 -0.00000 0.00000 -0.00000 -0.00000 1.92785 A13 2.13772 0.00000 0.00000 0.00000 0.00000 2.13772 A14 2.21756 -0.00000 0.00000 -0.00000 -0.00000 2.21756 A15 1.97336 0.00000 0.00000 0.00000 0.00000 1.97336 A16 1.88252 -0.00000 0.00000 -0.00000 -0.00000 1.88252 A17 1.88178 -0.00000 0.00000 -0.00000 -0.00000 1.88178 A18 1.92858 -0.00000 0.00000 -0.00000 -0.00000 1.92858 A19 1.89594 -0.00000 0.00000 -0.00000 -0.00000 1.89594 A20 1.90001 0.00000 0.00000 0.00000 0.00000 1.90001 A21 1.91750 0.00000 0.00000 -0.00000 -0.00000 1.91750 A22 1.92777 0.00000 0.00000 -0.00000 -0.00000 1.92777 A23 1.86460 -0.00000 0.00000 0.00000 0.00000 1.86460 A24 1.90197 -0.00000 0.00000 -0.00000 -0.00000 1.90196 A25 1.93874 0.00000 0.00000 0.00000 0.00000 1.93875 A26 1.91326 0.00000 0.00000 0.00000 0.00000 1.91326 A27 1.93988 0.00000 0.00000 -0.00000 -0.00000 1.93988 A28 1.91813 -0.00000 0.00000 -0.00000 -0.00000 1.91813 A29 1.87935 -0.00000 0.00000 0.00000 0.00000 1.87935 A30 1.91655 -0.00000 0.00000 0.00000 0.00000 1.91655 A31 1.91307 0.00000 0.00000 0.00000 0.00000 1.91307 A32 1.89601 0.00000 0.00000 0.00000 0.00000 1.89601 A33 1.91589 0.00000 0.00000 0.00000 0.00000 1.91589 A34 1.92905 -0.00000 0.00000 -0.00000 -0.00000 1.92905 A35 1.92775 0.00000 0.00000 0.00000 0.00000 1.92775 A36 1.89987 -0.00000 0.00000 -0.00000 -0.00000 1.89987 A37 1.89543 -0.00000 0.00000 -0.00000 -0.00000 1.89542 A38 1.89522 0.00000 0.00000 0.00000 0.00000 1.89522 A39 1.98525 -0.00000 0.00000 0.00000 0.00000 1.98525 A40 2.14614 0.00000 0.00000 0.00000 0.00000 2.14614 A41 2.15178 0.00000 0.00000 -0.00000 -0.00000 2.15178 A42 1.92914 0.00000 0.00000 -0.00000 -0.00000 1.92914 A43 2.10859 0.00000 0.00000 0.00000 0.00000 2.10859 A44 2.24521 -0.00000 0.00000 -0.00000 -0.00000 2.24521 A45 1.98990 0.00000 0.00000 0.00000 0.00000 1.98991 A46 2.08527 0.00000 0.00000 0.00000 0.00000 2.08527 A47 2.20796 -0.00000 0.00000 -0.00000 -0.00000 2.20796 A48 2.11620 -0.00000 0.00000 -0.00000 -0.00000 2.11620 A49 2.09149 0.00000 0.00000 -0.00000 -0.00000 2.09149 A50 2.07549 0.00000 0.00000 0.00000 0.00000 2.07549 A51 2.10841 -0.00000 0.00000 -0.00000 -0.00000 2.10840 A52 2.09659 -0.00000 0.00000 -0.00000 -0.00000 2.09659 A53 2.07805 0.00000 0.00000 0.00000 0.00000 2.07806 A54 2.09106 -0.00000 0.00000 -0.00000 -0.00000 2.09106 A55 2.10181 0.00000 0.00000 0.00000 0.00000 2.10181 A56 2.09028 0.00000 0.00000 0.00000 0.00000 2.09028 A57 2.09400 0.00000 0.00000 0.00000 0.00000 2.09400 A58 2.09695 -0.00000 0.00000 -0.00000 -0.00000 2.09695 A59 2.09222 0.00000 0.00000 0.00000 0.00000 2.09223 A60 2.09169 0.00000 0.00000 -0.00000 -0.00000 2.09169 A61 2.09049 -0.00000 0.00000 -0.00000 -0.00000 2.09049 A62 2.10100 0.00000 0.00000 0.00000 0.00000 2.10100 A63 2.10747 -0.00000 0.00000 -0.00000 -0.00000 2.10747 A64 2.08015 -0.00000 0.00000 -0.00000 -0.00000 2.08015 A65 2.09555 0.00000 0.00000 0.00000 0.00000 2.09555 A66 2.10180 0.00000 0.00000 0.00000 0.00000 2.10181 A67 2.13590 -0.00000 0.00000 -0.00000 -0.00000 2.13590 A68 2.04547 0.00000 0.00000 0.00000 0.00000 2.04547 A69 2.08975 -0.00000 0.00000 -0.00000 -0.00000 2.08975 A70 2.08893 0.00000 0.00000 0.00000 0.00000 2.08893 A71 2.10449 0.00000 0.00000 0.00000 0.00000 2.10449 A72 2.07042 -0.00000 0.00000 -0.00000 -0.00000 2.07042 A73 2.07429 -0.00000 0.00000 -0.00000 -0.00000 2.07429 A74 2.13847 0.00000 0.00000 0.00000 0.00000 2.13847 A75 2.06400 -0.00000 0.00000 -0.00000 -0.00000 2.06400 A76 2.09697 0.00000 0.00000 0.00000 0.00000 2.09697 A77 2.12219 0.00000 0.00000 0.00000 0.00000 2.12219 A78 2.07743 -0.00000 0.00000 0.00000 0.00000 2.07743 A79 2.12314 0.00000 0.00000 0.00000 0.00000 2.12314 A80 2.08261 -0.00000 0.00000 -0.00000 -0.00000 2.08261 A81 2.07537 -0.00000 0.00000 -0.00000 -0.00000 2.07537 A82 2.05636 0.00000 0.00000 0.00000 0.00000 2.05636 A83 2.15123 0.00000 0.00000 -0.00000 -0.00000 2.15123 A84 3.14006 -0.00000 0.00000 -0.00000 -0.00000 3.14006 A85 3.14322 -0.00000 0.00000 -0.00000 -0.00000 3.14321 D1 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00011 D2 3.13485 0.00000 0.00000 0.00001 0.00001 3.13486 D3 0.00582 -0.00000 0.00000 -0.00000 -0.00000 0.00582 D4 -3.11403 -0.00000 0.00000 0.00001 0.00001 -3.11403 D5 1.19292 -0.00000 0.00000 0.00001 0.00001 1.19293 D6 -0.90579 0.00000 0.00000 0.00001 0.00001 -0.90578 D7 -2.98557 0.00000 0.00000 0.00001 0.00001 -2.98556 D8 0.00637 0.00000 0.00000 0.00000 0.00000 0.00637 D9 3.07666 0.00000 0.00000 -0.00000 -0.00000 3.07665 D10 -0.00848 0.00000 0.00000 -0.00000 -0.00000 -0.00848 D11 -3.13962 -0.00000 0.00000 -0.00000 -0.00000 -3.13962 D12 -3.07259 0.00000 0.00000 0.00000 0.00000 -3.07259 D13 0.07945 0.00000 0.00000 0.00000 0.00000 0.07946 D14 -1.38410 -0.00000 0.00000 0.00000 0.00000 -1.38410 D15 2.76128 0.00000 0.00000 0.00000 0.00000 2.76128 D16 0.71209 0.00000 0.00000 0.00000 0.00000 0.71209 D17 1.67181 -0.00000 0.00000 -0.00000 -0.00000 1.67180 D18 -0.46600 -0.00000 0.00000 -0.00000 -0.00000 -0.46600 D19 -2.51518 0.00000 0.00000 -0.00000 -0.00000 -2.51519 D20 -0.00246 -0.00000 0.00000 -0.00000 -0.00000 -0.00246 D21 3.13093 -0.00000 0.00000 -0.00000 -0.00000 3.13092 D22 -0.00238 0.00000 0.00000 0.00000 0.00000 -0.00238 D23 -3.13562 0.00000 0.00000 0.00000 0.00000 -3.13562 D24 0.00638 -0.00000 0.00000 -0.00000 -0.00000 0.00638 D25 3.13693 -0.00000 0.00000 -0.00000 -0.00000 3.13693 D26 -0.00567 -0.00000 0.00000 -0.00000 -0.00000 -0.00567 D27 -3.14060 -0.00000 0.00000 -0.00001 -0.00001 -3.14061 D28 0.01041 -0.00000 0.00000 0.00000 0.00000 0.01041 D29 -3.14120 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-0.00000 -0.00302 D121 3.11986 -0.00000 0.00000 -0.00000 -0.00000 3.11986 D122 0.00151 -0.00000 0.00000 -0.00000 -0.00000 0.00151 D123 -0.01739 -0.00000 0.00000 -0.00000 -0.00000 -0.01739 D124 -3.13574 0.00000 0.00000 0.00000 0.00000 -3.13574 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000355 0.000006 NO RMS Displacement 0.000056 0.000004 NO Predicted change in Energy=-2.758666D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901142 8.086295 6.690736 2 9 0 -1.728375 11.014372 3.034124 3 9 0 2.309246 9.219958 -0.088450 4 8 0 1.183030 8.321567 4.465793 5 7 0 1.082091 11.276541 4.991515 6 7 0 2.353289 11.065681 5.388075 7 7 0 2.189092 12.999850 4.228911 8 7 0 -0.473189 7.322531 6.508626 9 7 0 3.562747 4.012974 12.045123 10 6 0 2.973031 12.125806 4.907902 11 6 0 1.006449 12.426902 4.299482 12 6 0 0.044180 10.308589 5.234527 13 6 0 0.064051 9.132852 4.228538 14 6 0 -1.251562 8.307412 4.386440 15 6 0 -1.243519 7.077572 3.477986 16 6 0 -1.419505 7.883118 5.814508 17 6 0 -2.169781 7.365910 8.062216 18 6 0 -0.873565 7.026032 7.791394 19 6 0 2.812853 4.525956 11.325763 20 6 0 0.072008 6.389150 8.713279 21 6 0 -0.186707 6.321790 10.085619 22 6 0 0.705743 5.710519 10.944442 23 6 0 1.886735 5.156813 10.440904 24 6 0 2.159035 5.224959 9.072409 25 6 0 1.257259 5.835890 8.221087 26 6 0 0.181203 9.636757 2.802573 27 6 0 1.215637 9.197580 1.983114 28 6 0 1.303590 9.659267 0.682835 29 6 0 0.394444 10.553040 0.148338 30 6 0 -0.638785 11.002660 0.958323 31 6 0 -0.723227 10.538852 2.255418 32 1 0 4.028604 12.277140 5.059666 33 1 0 0.081363 12.794392 3.887264 34 1 0 1.035053 7.887703 5.321172 35 1 0 -2.084292 8.956762 4.115787 36 1 0 -2.728236 7.215793 8.969679 37 1 0 -1.085680 6.764921 10.490649 38 1 0 0.501085 5.664487 12.004135 39 1 0 3.072560 4.797589 8.685231 40 1 0 1.460688 5.884119 7.161722 41 1 0 1.945499 8.504579 2.369607 42 1 0 0.500685 10.889590 -0.871967 43 1 0 -1.373833 11.707982 0.599930 44 1 0 -0.910530 10.826669 5.195702 45 1 0 0.187950 9.910935 6.236566 46 1 0 -0.383966 6.452755 3.711927 47 1 0 -2.151499 6.493586 3.618070 48 1 0 -1.181162 7.376818 2.433268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829060 0.000000 3 F 8.625004 5.410432 0.000000 4 O 4.656842 4.216297 4.776673 0.000000 5 N 5.378770 3.434942 5.616181 3.003073 0.000000 6 N 6.179216 4.712080 5.779356 3.122542 1.348209 7 N 7.490933 4.551504 5.739480 4.791097 2.185591 8 N 2.551755 5.222772 7.406995 2.813236 4.511620 9 N 9.329698 12.578301 13.263014 9.037326 10.424321 10 C 7.348608 5.181655 5.817912 4.227505 2.074583 11 C 6.310960 3.328007 5.588892 4.112495 1.344604 12 C 3.966618 2.912362 5.886401 2.415820 1.439877 13 C 3.993754 2.859988 4.866710 1.402351 2.492778 14 C 2.842496 3.063290 5.791091 2.435926 3.824628 15 C 3.753264 3.991302 5.470962 2.900245 5.032948 16 C 1.733293 4.198891 7.108842 2.963858 4.295418 17 C 1.713126 6.227987 9.483276 5.008880 5.941121 18 C 2.539030 6.266512 8.776989 4.119176 5.452590 19 C 8.173691 11.466192 12.351985 8.007631 9.417464 20 C 3.976254 7.542337 9.512578 4.796847 6.225624 21 C 4.691147 8.609335 10.869261 6.120272 7.218678 22 C 6.062008 9.830001 11.688118 7.001304 8.158406 23 C 6.750510 10.111400 11.294024 6.798001 8.233734 24 C 6.282117 9.224432 9.995195 5.635820 7.378018 25 C 4.969768 7.914245 9.033659 4.504035 6.329416 26 C 5.198326 2.365994 3.613904 2.345141 2.879576 27 C 6.351734 3.615600 2.342618 2.632900 3.659288 28 C 7.499925 4.069113 1.341349 4.014318 4.607532 29 C 7.729727 3.612056 2.345131 4.923592 4.944964 30 C 6.817918 2.344418 3.600645 4.775942 4.393525 31 C 5.516375 1.357507 4.053282 3.665506 3.359998 32 H 8.261049 6.232191 6.229418 4.908822 3.112520 33 H 6.238666 2.677960 5.791921 4.642686 2.127134 34 H 4.172382 4.758486 5.715110 0.970468 3.405160 35 H 2.838189 2.351687 6.086711 3.346845 4.021723 36 H 2.445661 7.117566 10.556638 6.066772 6.843542 37 H 4.413759 8.606430 11.378491 6.623373 7.436022 38 H 6.758144 10.679554 12.733477 8.021952 9.000532 39 H 7.104837 9.676382 9.854820 5.813122 7.718959 40 H 4.908866 7.316194 8.025763 3.645035 5.825063 41 H 6.506692 4.498666 2.585754 2.238046 3.911987 42 H 8.753592 4.499093 2.583111 5.962552 5.904929 43 H 7.248944 2.555797 4.497688 5.740231 5.050120 44 H 3.702338 2.318733 6.393022 3.345339 2.052953 45 H 3.616361 3.891723 6.706950 2.579130 2.052930 46 H 4.228230 4.803666 5.417903 2.552694 5.201498 47 H 3.541181 4.577940 6.408560 3.896053 5.934569 48 H 4.646259 3.727234 4.683927 3.257777 5.184089 6 7 8 9 10 6 N 0.000000 7 N 2.260892 0.000000 8 N 4.822425 6.672090 0.000000 9 N 9.773421 11.989330 7.608860 0.000000 10 C 1.318526 1.356297 6.124556 10.821540 0.000000 11 C 2.202711 1.316015 5.755367 11.718524 2.080452 12 C 2.434902 3.585358 3.287483 9.919642 3.462243 13 C 3.212625 4.412422 2.960522 9.977627 4.228648 14 C 4.648255 5.820815 2.465670 10.013750 5.718325 15 C 5.700042 6.886224 3.136589 10.290179 6.731167 16 C 4.954243 6.458872 1.300605 8.866872 6.173872 17 C 6.426313 8.089207 2.300859 7.743876 7.684713 18 C 5.701516 7.599845 1.376120 6.844969 7.008460 19 C 8.845074 11.070739 6.467125 1.158867 9.948483 20 C 6.175044 8.263955 2.455389 5.378909 7.470344 21 C 7.143039 9.194669 3.725377 4.819616 8.395195 22 C 7.890842 10.021628 4.864661 3.500805 9.095950 23 C 7.788676 10.009671 5.071724 2.586678 8.964431 24 C 6.908407 9.160202 4.231003 3.503762 8.101074 25 C 6.047971 8.253975 2.852556 4.823023 7.313283 26 C 3.666688 4.168507 4.417997 11.335189 4.292095 27 C 4.046950 4.521999 5.181525 11.559978 4.496368 28 C 5.021867 4.951591 6.523581 12.887436 5.169336 29 C 5.617358 5.085146 7.186253 13.940735 5.637034 30 C 5.345950 4.762604 6.661579 13.763202 5.468624 31 C 4.422221 4.293342 5.338260 12.521781 4.818342 32 H 2.093362 2.143891 6.849362 10.830977 1.077111 33 H 3.225295 2.145101 6.092645 12.481346 3.138543 34 H 3.441187 5.353400 2.001064 8.161756 4.678469 35 H 5.075271 5.883975 3.315425 10.918080 6.020531 36 H 7.312416 8.950436 3.339673 7.700187 8.550480 37 H 7.507283 9.423790 4.067257 5.621164 8.739523 38 H 8.739326 10.821785 5.822280 3.478930 9.910383 39 H 7.118817 9.376374 4.866751 3.484936 8.245052 40 H 5.548977 7.730821 2.497087 5.636261 6.806287 41 H 3.979533 4.870709 4.937485 10.789144 4.540049 42 H 6.530794 5.772597 8.255028 14.950428 6.406841 43 H 6.101665 5.247176 7.413233 14.648392 6.134201 44 H 3.278208 3.907052 3.767495 10.646653 4.105195 45 H 2.596549 4.192451 2.685322 8.939493 3.798378 46 H 5.619708 7.053535 2.930187 9.537884 6.699499 47 H 6.658084 7.845083 3.443717 10.479564 7.723106 48 H 5.901774 6.797163 4.136752 11.234228 6.777463 11 12 13 14 15 11 C 0.000000 12 C 2.507492 0.000000 13 C 3.426939 1.547503 0.000000 14 C 4.698550 2.530397 1.561129 0.000000 15 C 5.861104 3.896546 2.548969 1.529006 0.000000 16 C 5.369033 2.891653 2.505608 1.499202 2.477742 17 C 7.061178 4.642931 4.775896 3.903957 4.685751 18 C 6.700544 4.260869 4.244026 3.657666 4.329550 19 C 10.726447 8.843503 8.896629 8.886679 9.195243 20 C 7.537190 5.240658 5.257459 4.914580 5.441767 21 C 8.495610 6.283388 6.501565 6.128397 6.734157 22 C 9.452815 7.360913 7.564887 7.319992 7.836863 23 C 9.557519 7.552627 7.597668 7.512105 7.872105 24 C 8.716494 6.711575 6.566862 6.564449 6.804933 25 C 7.673547 5.513269 5.313582 5.206450 5.503878 26 C 3.272106 2.526763 1.516911 2.515673 3.005901 27 C 3.979678 3.630198 2.524335 3.557450 3.574427 28 C 4.563795 4.767140 3.792832 4.698192 4.578841 29 C 4.595422 5.104092 4.332911 5.070867 5.084128 30 C 3.987305 4.385670 3.832032 4.403618 4.703267 31 C 3.276387 3.084968 2.547517 3.130451 3.707538 32 H 3.119893 4.447628 5.127864 6.640190 7.571822 33 H 1.077384 2.827670 3.677450 4.707320 5.882589 34 H 4.652849 2.617256 1.920181 2.505692 3.040648 35 H 4.650623 2.758516 2.158495 1.090114 2.155236 36 H 7.931852 5.585969 5.826698 4.937436 5.690535 37 H 8.646708 6.439020 6.792865 6.298266 7.021403 38 H 10.263885 8.222168 8.525285 8.251430 8.816783 39 H 9.039359 7.172835 6.907079 7.035374 7.137384 40 H 7.155890 5.029564 4.594392 4.575024 4.723026 41 H 4.471113 3.882941 2.718491 3.785194 3.665336 42 H 5.418765 6.151035 5.412202 6.114644 6.041177 43 H 4.457496 5.044655 4.676066 5.090824 5.453520 44 H 2.653067 1.086915 2.180419 2.667932 4.137288 45 H 3.279074 1.087603 2.157068 2.840149 4.205569 46 H 6.161892 4.167623 2.765959 2.155793 1.088097 47 H 6.755826 4.689156 3.499580 2.165697 1.088619 48 H 5.811346 4.236012 2.803071 2.164681 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.425410 0.000000 18 C 2.222774 1.367128 0.000000 19 C 7.717339 6.598691 5.686107 0.000000 20 C 3.586004 2.530526 1.466151 4.220047 0.000000 21 C 4.711680 3.019425 2.496237 3.709493 1.398137 22 C 5.962641 4.395018 3.763841 2.447143 2.416661 23 C 6.306148 5.195536 4.258302 1.427813 2.792236 24 C 5.521383 4.933843 3.752536 2.448201 2.416609 25 C 4.140994 3.756435 2.478202 3.711443 1.397559 26 C 3.835266 6.192553 5.728591 10.280595 6.745022 27 C 4.832324 7.195245 6.543432 10.566942 7.381754 28 C 6.074867 8.472252 7.887048 11.912206 8.757767 29 C 6.521071 8.908564 8.512575 12.927074 9.528911 30 C 5.824397 8.126204 7.909460 12.702177 9.051467 31 C 4.494980 6.773403 6.558165 11.442462 7.717279 32 H 7.039822 8.459046 7.685553 10.041059 7.979471 33 H 5.485205 7.208764 7.030511 11.452481 8.019827 34 H 2.503648 4.249300 3.238409 7.107532 3.831384 35 H 2.116673 4.255869 4.324773 9.777414 5.690272 36 H 3.480404 1.076056 2.205487 6.594696 2.930946 37 H 4.819554 2.726490 2.720137 4.572629 2.154179 38 H 6.849999 5.056392 4.635802 2.664716 3.396907 39 H 6.159560 5.870823 4.619177 2.667141 3.396641 40 H 3.755861 4.023295 2.673796 4.583905 2.142620 41 H 4.855595 7.116031 6.287209 9.838418 6.944580 42 H 7.578585 9.968317 9.584856 13.950863 10.597862 43 H 6.467108 8.670226 8.595817 13.570310 9.808509 44 H 3.050650 4.666848 4.602588 9.546738 5.747199 45 H 2.621847 3.920337 3.444846 7.860537 4.307031 46 H 2.745747 4.790407 4.148543 8.479546 5.022498 47 H 2.700177 4.528986 4.396959 9.376827 5.560220 48 H 3.427234 5.715115 5.378399 10.156576 6.479542 21 22 23 24 25 21 C 0.000000 22 C 1.381194 0.000000 23 C 2.404696 1.398172 0.000000 24 C 2.780672 2.419160 1.396986 0.000000 25 C 2.407824 2.781466 2.405197 1.382456 0.000000 26 C 8.010438 9.054309 9.017918 7.917488 6.705578 27 C 8.711333 9.629382 9.397467 8.181065 7.086255 28 C 10.088215 11.011386 10.762531 9.527844 8.452550 29 C 10.816227 11.836502 11.716788 10.542356 9.389634 30 C 10.267544 11.381436 11.422414 10.346401 9.112532 31 C 8.909743 10.042604 10.138069 9.111326 7.850439 32 H 8.859754 9.422977 9.178474 8.326503 7.691855 33 H 8.965826 10.018726 10.224587 9.407378 8.281637 34 H 5.161853 6.039018 5.864706 4.735537 3.559328 35 H 6.795793 8.059337 8.379485 7.516666 6.144859 36 H 2.916150 4.237658 5.263255 5.278199 4.283537 37 H 1.081002 2.127648 3.379902 3.861484 3.391662 38 H 2.141451 1.080256 2.149756 3.396617 3.861688 39 H 3.860971 3.396955 2.148863 1.080315 2.142152 40 H 3.384470 3.861224 3.385783 2.138434 1.079798 41 H 8.297452 9.103382 8.738240 7.465190 6.468029 42 H 11.891425 12.903192 12.758014 11.564116 10.430529 43 H 10.972630 12.136850 12.263518 11.238044 9.974274 44 H 6.687985 7.863545 8.214871 7.471963 6.225764 45 H 5.276129 6.330537 6.569932 5.821130 4.657010 46 H 6.378089 7.351711 7.219050 6.058804 4.838044 47 H 6.761591 7.902706 8.040234 7.066819 5.765411 48 H 7.788485 8.875644 8.857915 7.737286 6.466777 26 27 28 29 30 26 C 0.000000 27 C 1.390842 0.000000 28 C 2.398655 1.382612 0.000000 29 C 2.816027 2.424465 1.382412 0.000000 30 C 2.437074 2.783414 2.377692 1.387731 0.000000 31 C 1.389658 2.373258 2.711950 2.385199 1.380110 32 H 5.183491 5.182822 5.782353 6.348289 6.342699 33 H 3.340237 4.224857 4.646634 4.370497 3.508221 34 H 3.183017 3.590407 4.972396 5.854282 5.615973 35 H 2.705437 3.936473 4.874055 4.942963 4.030480 36 H 7.235959 8.264001 9.534043 9.935009 9.104285 37 H 8.304152 9.142868 10.501383 11.113235 10.441426 38 H 10.027463 10.649611 12.032212 12.824556 12.320933 39 H 8.147585 8.229608 9.529087 10.638423 10.582159 40 H 5.892500 6.152809 7.500160 8.492541 8.312005 41 H 2.140567 1.078112 2.142557 3.396468 3.861432 42 H 3.895370 3.394929 2.139103 1.079619 2.158967 43 H 3.399962 3.862728 3.372343 2.159775 1.079916 44 H 2.887012 4.182730 5.160534 5.220508 4.249729 45 H 3.444928 4.433607 5.670266 6.125476 5.453000 46 H 3.359198 3.616848 4.722813 5.487934 5.324369 47 H 3.998257 4.617604 5.529447 5.916082 5.449248 48 H 2.664535 3.043428 3.800997 4.218035 3.951755 31 32 33 34 35 31 C 0.000000 32 H 5.784924 0.000000 33 H 2.897887 4.150035 0.000000 34 H 4.418031 5.319482 5.200117 0.000000 35 H 2.795797 7.020207 4.412447 3.510863 0.000000 36 H 7.755262 9.303780 8.052674 5.284450 5.196721 37 H 9.066033 9.275560 9.017826 5.699266 6.814709 38 H 10.967947 10.217447 10.811814 7.063271 8.930246 39 H 9.418736 8.366745 9.793702 5.001712 8.048084 40 H 7.106888 7.203024 7.770231 2.753750 5.593366 41 H 3.357589 5.080153 4.917396 3.149792 4.415068 42 H 3.376613 7.039586 5.143383 6.903033 5.941012 43 H 2.128565 7.028478 3.755589 6.533559 4.520532 44 H 2.960269 5.149506 2.562771 3.526834 2.457740 45 H 4.132077 4.662043 3.720874 2.376762 3.251343 46 H 4.351173 7.430386 6.361103 2.581155 3.053565 47 H 4.501217 8.586114 6.690164 3.872756 2.513856 48 H 3.199968 7.619237 5.749624 3.675950 2.478455 36 37 38 39 40 36 H 0.000000 37 H 2.283555 0.000000 38 H 4.694996 2.453451 0.000000 39 H 6.291093 4.941749 4.287088 0.000000 40 H 4.752804 4.282704 4.941461 2.469768 0.000000 41 H 8.189367 8.841141 10.147738 7.409396 5.483268 42 H 10.990029 12.191738 13.895889 11.621835 9.514017 43 H 9.595148 11.060885 13.042049 11.528053 9.220033 44 H 5.530406 6.675697 8.659997 8.024438 5.823805 45 H 4.820564 5.442128 7.169047 6.361072 4.323312 46 H 5.807047 6.822091 8.376479 6.278606 3.953123 47 H 5.430832 6.960024 8.834574 7.472838 5.096746 48 H 6.718932 8.081146 9.867296 7.989594 5.618345 41 42 43 44 45 41 H 0.000000 42 H 4.275929 0.000000 43 H 4.940800 2.519934 0.000000 44 H 4.640669 6.229935 4.702391 0.000000 45 H 4.474392 7.182396 6.118840 1.768792 0.000000 46 H 3.382043 6.440512 6.187226 4.648654 4.319711 47 H 4.731611 6.820511 6.074854 4.775409 4.899777 48 H 3.324440 5.108107 4.707146 4.427838 4.770879 46 47 48 46 H 0.000000 47 H 1.770494 0.000000 48 H 1.767592 1.767883 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393427 0.0703518 0.0656439 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.7057417818 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.6659192271 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65150.chk" B after Tr= 0.000029 0.000019 -0.000026 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= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3048 1659. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 1270 227. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54787844 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 -0.000000278 0.000000527 -0.000000602 2 9 0.000000966 0.000001060 0.000000255 3 9 0.000000961 0.000000781 0.000000495 4 8 0.000000069 0.000000077 0.000000036 5 7 0.000000791 -0.000000269 0.000000738 6 7 0.000000511 -0.000000421 0.000000923 7 7 0.000001241 -0.000000125 0.000001381 8 7 -0.000000387 -0.000000060 -0.000000381 9 7 -0.000002113 -0.000002349 -0.000000530 10 6 0.000000996 -0.000000540 0.000001099 11 6 0.000001307 0.000000201 0.000000918 12 6 0.000000476 0.000000261 0.000000391 13 6 0.000000375 0.000000125 0.000000097 14 6 0.000000068 0.000000696 -0.000000253 15 6 -0.000000088 0.000000790 -0.000000644 16 6 -0.000000278 0.000000400 -0.000000441 17 6 -0.000000680 -0.000000003 -0.000000635 18 6 -0.000000707 -0.000000203 -0.000000485 19 6 -0.000001732 -0.000001882 -0.000000382 20 6 -0.000001027 -0.000000663 -0.000000566 21 6 -0.000001283 -0.000000904 -0.000000585 22 6 -0.000001712 -0.000001261 -0.000000497 23 6 -0.000001551 -0.000001587 -0.000000586 24 6 -0.000001292 -0.000001274 -0.000000586 25 6 -0.000001131 -0.000000774 -0.000000491 26 6 0.000000620 0.000000696 0.000000244 27 6 0.000000658 0.000000599 0.000000281 28 6 0.000001144 0.000000772 0.000000340 29 6 0.000001236 0.000001201 0.000000499 30 6 0.000001274 0.000001283 0.000000396 31 6 0.000001053 0.000000945 0.000000306 32 1 0.000000959 -0.000000833 0.000001394 33 1 0.000001266 0.000000373 0.000000935 34 1 -0.000000130 -0.000000166 0.000000001 35 1 0.000000336 0.000000901 -0.000000268 36 1 -0.000000876 -0.000000002 -0.000000800 37 1 -0.000001168 -0.000000825 -0.000000600 38 1 -0.000001700 -0.000001525 -0.000000577 39 1 -0.000001371 -0.000001416 -0.000000441 40 1 -0.000000889 -0.000000669 -0.000000408 41 1 0.000000470 0.000000275 0.000000238 42 1 0.000001542 0.000001389 0.000000544 43 1 0.000001533 0.000001512 0.000000451 44 1 0.000000614 0.000000364 0.000000349 45 1 0.000000209 -0.000000152 0.000000304 46 1 -0.000000224 0.000000572 -0.000000558 47 1 -0.000000200 0.000001034 -0.000000827 48 1 0.000000141 0.000001068 -0.000000471 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002349 RMS 0.000000861 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000215 RMS 0.000000036 Search for a local minimum. Step number 132 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 132 DE= 2.36D-11 DEPred=-2.76D-11 R=-8.57D-01 Trust test=-8.57D-01 RLast= 1.63D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 0 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 0 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00173 0.00196 0.00310 0.00371 0.00691 Eigenvalues --- 0.00860 0.01142 0.01376 0.01700 0.01776 Eigenvalues --- 0.01839 0.01878 0.01945 0.02113 0.02127 Eigenvalues --- 0.02183 0.02194 0.02222 0.02231 0.02237 Eigenvalues --- 0.02247 0.02257 0.02267 0.02281 0.02296 Eigenvalues --- 0.02310 0.02319 0.02320 0.02335 0.02404 Eigenvalues --- 0.02503 0.02589 0.02658 0.03770 0.04565 Eigenvalues --- 0.04861 0.05001 0.05392 0.05463 0.05590 Eigenvalues --- 0.05706 0.06019 0.06601 0.06758 0.07133 Eigenvalues --- 0.07617 0.08081 0.08322 0.09526 0.12798 Eigenvalues --- 0.15292 0.15551 0.15887 0.15922 0.15996 Eigenvalues --- 0.16001 0.16001 0.16003 0.16006 0.16021 Eigenvalues --- 0.16031 0.16130 0.16233 0.16700 0.17182 Eigenvalues --- 0.19021 0.19625 0.20968 0.22059 0.22245 Eigenvalues --- 0.22712 0.23006 0.23139 0.23777 0.24111 Eigenvalues --- 0.24488 0.24647 0.24897 0.25001 0.25008 Eigenvalues --- 0.25607 0.25786 0.26023 0.26425 0.27438 Eigenvalues --- 0.29720 0.29863 0.30634 0.30965 0.32535 Eigenvalues --- 0.33769 0.34294 0.34803 0.34988 0.35047 Eigenvalues --- 0.35136 0.35329 0.35526 0.35894 0.35955 Eigenvalues --- 0.35992 0.36022 0.36034 0.36084 0.36179 Eigenvalues --- 0.36504 0.36575 0.36637 0.37341 0.38356 Eigenvalues --- 0.39233 0.41306 0.41933 0.42929 0.43212 Eigenvalues --- 0.43499 0.44250 0.46140 0.46472 0.47200 Eigenvalues --- 0.47266 0.47540 0.48007 0.48353 0.48635 Eigenvalues --- 0.48856 0.50051 0.51082 0.52332 0.52822 Eigenvalues --- 0.53079 0.53695 0.54955 0.56202 0.60955 Eigenvalues --- 0.64658 0.68365 1.29424 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 132 131 130 129 128 127 126 125 124 123 RFO step: Lambda=-1.90025317D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72891032D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003625 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27545 -0.00000 0.00000 -0.00000 -0.00000 3.27545 R2 3.23734 -0.00000 0.00000 -0.00000 -0.00000 3.23734 R3 2.56532 0.00000 0.00000 0.00000 0.00000 2.56532 R4 2.53478 -0.00000 0.00000 -0.00000 -0.00000 2.53478 R5 2.65006 -0.00000 0.00000 -0.00000 -0.00000 2.65006 R6 1.83392 0.00000 0.00000 0.00000 0.00000 1.83392 R7 2.54775 -0.00000 0.00000 -0.00000 -0.00000 2.54774 R8 2.54093 0.00000 0.00000 0.00000 0.00000 2.54093 R9 2.72097 -0.00000 0.00000 -0.00000 -0.00000 2.72097 R10 2.49165 0.00000 0.00000 0.00000 0.00000 2.49165 R11 2.56303 -0.00000 0.00000 0.00000 0.00000 2.56303 R12 2.48691 -0.00000 0.00000 -0.00000 -0.00000 2.48691 R13 2.45779 0.00000 0.00000 -0.00000 -0.00000 2.45779 R14 2.60049 0.00000 0.00000 0.00000 0.00000 2.60049 R15 2.18994 0.00000 0.00000 0.00000 0.00000 2.18994 R16 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R17 2.03596 0.00000 0.00000 0.00000 0.00000 2.03596 R18 2.92436 0.00000 0.00000 0.00000 0.00000 2.92436 R19 2.05397 -0.00000 0.00000 -0.00000 -0.00000 2.05397 R20 2.05527 0.00000 0.00000 -0.00000 -0.00000 2.05527 R21 2.95011 -0.00000 0.00000 -0.00000 -0.00000 2.95011 R22 2.86655 0.00000 0.00000 0.00000 0.00000 2.86655 R23 2.88940 0.00000 0.00000 0.00000 0.00000 2.88940 R24 2.83308 -0.00000 0.00000 0.00000 0.00000 2.83308 R25 2.06002 -0.00000 0.00000 -0.00000 -0.00000 2.06002 R26 2.05621 0.00000 0.00000 0.00000 0.00000 2.05621 R27 2.05719 -0.00000 0.00000 -0.00000 -0.00000 2.05719 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58350 0.00000 0.00000 0.00000 0.00000 2.58350 R30 2.03345 -0.00000 0.00000 -0.00000 -0.00000 2.03345 R31 2.77062 0.00000 0.00000 0.00000 0.00000 2.77062 R32 2.69817 0.00000 0.00000 0.00000 0.00000 2.69818 R33 2.64210 0.00000 0.00000 0.00000 0.00000 2.64210 R34 2.64100 0.00000 0.00000 0.00000 0.00000 2.64100 R35 2.61008 0.00000 0.00000 -0.00000 -0.00000 2.61008 R36 2.04280 -0.00000 0.00000 -0.00000 -0.00000 2.04280 R37 2.64216 0.00000 0.00000 0.00000 0.00000 2.64216 R38 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R39 2.63992 0.00000 0.00000 0.00000 0.00000 2.63992 R40 2.61246 0.00000 0.00000 0.00000 0.00000 2.61246 R41 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R42 2.04052 -0.00000 0.00000 -0.00000 -0.00000 2.04052 R43 2.62831 0.00000 0.00000 0.00000 0.00000 2.62831 R44 2.62607 -0.00000 0.00000 -0.00000 -0.00000 2.62607 R45 2.61276 0.00000 0.00000 0.00000 0.00000 2.61276 R46 2.03734 0.00000 0.00000 0.00000 0.00000 2.03734 R47 2.61238 0.00000 0.00000 0.00000 0.00000 2.61238 R48 2.62243 -0.00000 0.00000 -0.00000 -0.00000 2.62243 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60803 0.00000 0.00000 0.00000 0.00000 2.60803 R51 2.04075 -0.00000 0.00000 -0.00000 -0.00000 2.04075 A1 1.56128 0.00000 0.00000 -0.00000 -0.00000 1.56128 A2 1.86094 0.00000 0.00000 -0.00000 -0.00000 1.86094 A3 1.91584 -0.00000 0.00000 -0.00000 -0.00000 1.91584 A4 2.12337 0.00000 0.00000 0.00000 0.00000 2.12337 A5 2.24138 0.00000 0.00000 -0.00000 -0.00000 2.24138 A6 1.78269 0.00000 0.00000 0.00000 0.00000 1.78269 A7 1.78443 -0.00000 0.00000 -0.00000 -0.00000 1.78443 A8 1.95915 -0.00000 0.00000 0.00000 0.00000 1.95915 A9 2.01394 0.00000 0.00000 -0.00000 -0.00000 2.01394 A10 2.12032 -0.00000 0.00000 -0.00000 -0.00000 2.12032 A11 2.14890 -0.00000 0.00000 0.00000 0.00000 2.14890 A12 1.92785 0.00000 0.00000 0.00000 0.00000 1.92785 A13 2.13772 -0.00000 0.00000 -0.00000 -0.00000 2.13772 A14 2.21756 0.00000 0.00000 0.00000 0.00000 2.21756 A15 1.97336 -0.00000 0.00000 -0.00000 -0.00000 1.97336 A16 1.88252 0.00000 0.00000 0.00000 0.00000 1.88252 A17 1.88178 0.00000 0.00000 0.00000 0.00000 1.88178 A18 1.92858 0.00000 0.00000 0.00000 0.00000 1.92858 A19 1.89594 -0.00000 0.00000 0.00000 0.00000 1.89594 A20 1.90001 -0.00000 0.00000 -0.00000 -0.00000 1.90001 A21 1.91750 -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 0.000228 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-1.202667D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901153 8.086279 6.690733 2 9 0 -1.728366 11.014385 3.034131 3 9 0 2.309229 9.219938 -0.088458 4 8 0 1.183023 8.321556 4.465789 5 7 0 1.082108 11.276531 4.991511 6 7 0 2.353306 11.065661 5.388066 7 7 0 2.189118 12.999834 4.228908 8 7 0 -0.473192 7.322541 6.508631 9 7 0 3.562762 4.013004 12.045128 10 6 0 2.973053 12.125783 4.907893 11 6 0 1.006472 12.426894 4.299481 12 6 0 0.044191 10.308587 5.234527 13 6 0 0.064049 9.132850 4.228538 14 6 0 -1.251570 8.307420 4.386445 15 6 0 -1.243542 7.077583 3.477986 16 6 0 -1.419510 7.883123 5.814511 17 6 0 -2.169792 7.365893 8.062212 18 6 0 -0.873571 7.026029 7.791395 19 6 0 2.812865 4.525982 11.325768 20 6 0 0.072004 6.389152 8.713281 21 6 0 -0.186740 6.321735 10.085613 22 6 0 0.705715 5.710472 10.944437 23 6 0 1.886741 5.156829 10.440908 24 6 0 2.159069 5.225030 9.072421 25 6 0 1.257289 5.835954 8.221099 26 6 0 0.181200 9.636754 2.802573 27 6 0 1.215627 9.197569 1.983110 28 6 0 1.303580 9.659256 0.682831 29 6 0 0.394439 10.553036 0.148337 30 6 0 -0.638783 11.002665 0.958326 31 6 0 -0.723225 10.538857 2.255421 32 1 0 4.028628 12.277108 5.059654 33 1 0 0.081386 12.794392 3.887268 34 1 0 1.035047 7.887697 5.321171 35 1 0 -2.084295 8.956778 4.115797 36 1 0 -2.728251 7.215769 8.969672 37 1 0 -1.085740 6.764814 10.490637 38 1 0 0.501034 5.664396 12.004123 39 1 0 3.072620 4.797710 8.685249 40 1 0 1.460741 5.884224 7.161740 41 1 0 1.945484 8.504561 2.369600 42 1 0 0.500679 10.889585 -0.871969 43 1 0 -1.373826 11.707993 0.599936 44 1 0 -0.910515 10.826675 5.195705 45 1 0 0.187960 9.910933 6.236566 46 1 0 -0.383988 6.452763 3.711914 47 1 0 -2.151522 6.493599 3.618079 48 1 0 -1.181197 7.376833 2.433268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829076 0.000000 3 F 8.625004 5.410432 0.000000 4 O 4.656847 4.216297 4.776672 0.000000 5 N 5.378795 3.434941 5.616181 3.003072 0.000000 6 N 6.179239 4.712079 5.779356 3.122542 1.348209 7 N 7.490959 4.551504 5.739486 4.791099 2.185591 8 N 2.551755 5.222770 7.406994 2.813233 4.511613 9 N 9.329701 12.578293 13.263010 9.037321 10.424298 10 C 7.348633 5.181654 5.817915 4.227506 2.074583 11 C 6.310987 3.328007 5.588896 4.112497 1.344604 12 C 3.966641 2.912362 5.886402 2.415821 1.439876 13 C 3.993763 2.859989 4.866710 1.402351 2.492778 14 C 2.842494 3.063290 5.791091 2.435926 3.824628 15 C 3.753250 3.991300 5.470958 2.900248 5.032948 16 C 1.733293 4.198894 7.108840 2.963857 4.295421 17 C 1.713126 6.227998 9.483277 5.008884 5.941141 18 C 2.539031 6.266516 8.776989 4.119177 5.452596 19 C 8.173693 11.466185 12.351981 8.007626 9.417444 20 C 3.976255 7.542338 9.512578 4.796846 6.225621 21 C 4.691147 8.609354 10.869276 6.120290 7.218715 22 C 6.062009 9.830014 11.688130 7.001318 8.158432 23 C 6.750513 10.111395 11.294021 6.797997 8.233718 24 C 6.282120 9.224409 9.995176 5.635796 7.377963 25 C 4.969771 7.914223 9.033641 4.504008 6.329361 26 C 5.198333 2.365994 3.613904 2.345141 2.879575 27 C 6.351737 3.615600 2.342618 2.632899 3.659288 28 C 7.499928 4.069114 1.341349 4.014318 4.607532 29 C 7.729732 3.612056 2.345132 4.923592 4.944963 30 C 6.817926 2.344418 3.600646 4.775942 4.393524 31 C 5.516385 1.357507 4.053282 3.665505 3.359997 32 H 8.261074 6.232190 6.229421 4.908823 3.112520 33 H 6.238692 2.677960 5.791926 4.642687 2.127133 34 H 4.172387 4.758486 5.715111 0.970468 3.405156 35 H 2.838190 2.351688 6.086712 3.346844 4.021721 36 H 2.445659 7.117577 10.556639 6.066777 6.843566 37 H 4.413759 8.606469 11.378520 6.623407 7.436098 38 H 6.758144 10.679578 12.733498 8.021976 9.000580 39 H 7.104840 9.676345 9.854786 5.813081 7.718871 40 H 4.908871 7.316154 8.025727 3.644979 5.824967 41 H 6.506692 4.498666 2.585754 2.238046 3.911988 42 H 8.753596 4.499093 2.583111 5.962552 5.904928 43 H 7.248955 2.555797 4.497688 5.740231 5.050119 44 H 3.702366 2.318732 6.393022 3.345339 2.052953 45 H 3.616386 3.891722 6.706950 2.579131 2.052930 46 H 4.228222 4.803660 5.417887 2.552692 5.201495 47 H 3.541155 4.577943 6.408559 3.896052 5.934569 48 H 4.646243 3.727227 4.683931 3.257787 5.184091 6 7 8 9 10 6 N 0.000000 7 N 2.260892 0.000000 8 N 4.822417 6.672083 0.000000 9 N 9.773394 11.989300 7.608861 0.000000 10 C 1.318526 1.356297 6.124549 10.821509 0.000000 11 C 2.202711 1.316014 5.755360 11.718499 2.080451 12 C 2.434902 3.585358 3.287476 9.919627 3.462243 13 C 3.212625 4.412424 2.960519 9.977620 4.228649 14 C 4.648254 5.820816 2.465671 10.013752 5.718325 15 C 5.700042 6.886225 3.136598 10.290196 6.731168 16 C 4.954245 6.458876 1.300605 8.866873 6.173875 17 C 6.426333 8.089229 2.300858 7.743879 7.684734 18 C 5.701522 7.599851 1.376120 6.844970 7.008465 19 C 8.845049 11.070712 6.467126 1.158867 9.948455 20 C 6.175040 8.263951 2.455389 5.378910 7.470341 21 C 7.143081 9.194710 3.725381 4.819617 8.395239 22 C 7.890872 10.021657 4.864665 3.500806 9.095982 23 C 7.788657 10.009651 5.071725 2.586678 8.964409 24 C 6.908340 9.160136 4.231001 3.503762 8.101002 25 C 6.047906 8.253913 2.852551 4.823023 7.313216 26 C 3.666687 4.168510 4.417995 11.335183 4.292095 27 C 4.046950 4.522004 5.181523 11.559973 4.496370 28 C 5.021866 4.951597 6.523580 12.887431 5.169338 29 C 5.617357 5.085150 7.186252 13.940729 5.637035 30 C 5.345949 4.762607 6.661578 13.763195 5.468624 31 C 4.422220 4.293344 5.338258 12.521774 4.818342 32 H 2.093362 2.143891 6.849355 10.830942 1.077111 33 H 3.225294 2.145101 6.092639 12.481323 3.138543 34 H 3.441182 5.353398 2.001062 8.161752 4.678465 35 H 5.075270 5.883975 3.315424 10.918079 6.020530 36 H 7.312441 8.950463 3.339673 7.700193 8.550506 37 H 7.507367 9.423876 4.067266 5.621163 8.739612 38 H 8.739382 10.821842 5.822285 3.478931 9.910443 39 H 7.118710 9.376268 4.866746 3.484937 8.244937 40 H 5.548863 7.730715 2.497079 5.636261 6.806172 41 H 3.979534 4.870715 4.937483 10.789139 4.540053 42 H 6.530793 5.772601 8.255027 14.950422 6.406842 43 H 6.101663 5.247177 7.413232 14.648385 6.134200 44 H 3.278208 3.907051 3.767490 10.646639 4.105195 45 H 2.596550 4.192450 2.685314 8.939477 3.798378 46 H 5.619706 7.053531 2.930204 9.537909 6.699496 47 H 6.658083 7.845085 3.443722 10.479578 7.723107 48 H 5.901779 6.797168 4.136762 11.234249 6.777469 11 12 13 14 15 11 C 0.000000 12 C 2.507492 0.000000 13 C 3.426940 1.547503 0.000000 14 C 4.698551 2.530397 1.561129 0.000000 15 C 5.861104 3.896547 2.548969 1.529006 0.000000 16 C 5.369037 2.891657 2.505609 1.499202 2.477742 17 C 7.061199 4.642949 4.775903 3.903956 4.685743 18 C 6.700550 4.260874 4.244029 3.657668 4.329553 19 C 10.726424 8.843489 8.896623 8.886682 9.195259 20 C 7.537187 5.240656 5.257458 4.914582 5.441775 21 C 8.495648 6.283419 6.501584 6.128403 6.734157 22 C 9.452842 7.360934 7.564900 7.319997 7.836867 23 C 9.557502 7.552616 7.597664 7.512107 7.872119 24 C 8.716437 6.711534 6.566839 6.564446 6.804955 25 C 7.673493 5.513227 5.313557 5.206447 5.503900 26 C 3.272108 2.526763 1.516911 2.515673 3.005899 27 C 3.979681 3.630198 2.524335 3.557449 3.574424 28 C 4.563799 4.767141 3.792832 4.698191 4.578837 29 C 4.595425 5.104092 4.332911 5.070867 5.084124 30 C 3.987307 4.385669 3.832032 4.403618 4.703264 31 C 3.276388 3.084967 2.547518 3.130451 3.707535 32 H 3.119893 4.447628 5.127865 6.640190 7.571823 33 H 1.077384 2.827669 3.677452 4.707320 5.882588 34 H 4.652847 2.617253 1.920180 2.505693 3.040655 35 H 4.650622 2.758514 2.158494 1.090113 2.155236 36 H 7.931877 5.585989 5.826706 4.937435 5.690525 37 H 8.646787 6.439082 6.792901 6.298278 7.021396 38 H 10.263935 8.222205 8.525307 8.251438 8.816783 39 H 9.039269 7.172771 6.907041 7.035368 7.137413 40 H 7.155796 5.029489 4.594344 4.575016 4.723060 41 H 4.471117 3.882941 2.718491 3.785192 3.665334 42 H 5.418767 6.151035 5.412202 6.114643 6.041173 43 H 4.457496 5.044655 4.676066 5.090824 5.453516 44 H 2.653066 1.086915 2.180420 2.667933 4.137288 45 H 3.279073 1.087603 2.157068 2.840149 4.205571 46 H 6.161888 4.167622 2.765955 2.155793 1.088097 47 H 6.755829 4.689157 3.499580 2.165697 1.088619 48 H 5.811348 4.236014 2.803075 2.164681 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.425409 0.000000 18 C 2.222775 1.367128 0.000000 19 C 7.717340 6.598694 5.686109 0.000000 20 C 3.586005 2.530527 1.466151 4.220048 0.000000 21 C 4.711684 3.019423 2.496238 3.709493 1.398137 22 C 5.962644 4.395017 3.763842 2.447143 2.416661 23 C 6.306149 5.195539 4.258304 1.427813 2.792237 24 C 5.521382 4.933848 3.752536 2.448201 2.416610 25 C 4.140992 3.756440 2.478202 3.711444 1.397559 26 C 3.835266 6.192559 5.728593 10.280589 6.745022 27 C 4.832324 7.195248 6.543433 10.566937 7.381753 28 C 6.074867 8.472254 7.887050 11.912202 8.757767 29 C 6.521071 8.908568 8.512576 12.927069 9.528911 30 C 5.824398 8.126211 7.909462 12.702171 9.051467 31 C 4.494982 6.773410 6.558168 11.442456 7.717279 32 H 7.039825 8.459067 7.685558 10.041027 7.979467 33 H 5.485209 7.208784 7.030516 11.452460 8.019824 34 H 2.503649 4.249304 3.238410 7.107528 3.831383 35 H 2.116673 4.255869 4.324773 9.777413 5.690271 36 H 3.480403 1.076056 2.205488 6.594702 2.930949 37 H 4.819562 2.726484 2.720139 4.572628 2.154179 38 H 6.850003 5.056389 4.635803 2.664717 3.396908 39 H 6.159557 5.870828 4.619178 2.667142 3.396641 40 H 3.755857 4.023302 2.673798 4.583905 2.142620 41 H 4.855593 7.116031 6.287209 9.838414 6.944579 42 H 7.578585 9.968321 9.584858 13.950858 10.597862 43 H 6.467110 8.670234 8.595820 13.570303 9.808510 44 H 3.050655 4.666868 4.602595 9.546725 5.747199 45 H 2.621851 3.920358 3.444853 7.860521 4.307029 46 H 2.745751 4.790407 4.148553 8.479571 5.022514 47 H 2.700172 4.528968 4.396954 9.376839 5.560221 48 H 3.427233 5.715108 5.378403 10.156595 6.479552 21 22 23 24 25 21 C 0.000000 22 C 1.381194 0.000000 23 C 2.404696 1.398172 0.000000 24 C 2.780672 2.419160 1.396987 0.000000 25 C 2.407823 2.781465 2.405197 1.382456 0.000000 26 C 8.010456 9.054323 9.017914 7.917466 6.705556 27 C 8.711349 9.629395 9.397464 8.181044 7.086233 28 C 10.088231 11.011398 10.762527 9.527824 8.452530 29 C 10.816243 11.836515 11.716784 10.542335 9.389614 30 C 10.267562 11.381450 11.422410 10.346380 9.112512 31 C 8.909761 10.042618 10.138064 9.111304 7.850417 32 H 8.859800 9.423011 9.178450 8.326425 7.691783 33 H 8.965860 10.018749 10.224571 9.407327 8.281587 34 H 5.161870 6.039030 5.864702 4.735514 3.559301 35 H 6.795798 8.059341 8.379485 7.516662 6.144854 36 H 2.916145 4.237657 5.263261 5.278209 4.283547 37 H 1.081002 2.127647 3.379901 3.861484 3.391662 38 H 2.141451 1.080256 2.149756 3.396617 3.861688 39 H 3.860971 3.396955 2.148863 1.080315 2.142152 40 H 3.384470 3.861223 3.385782 2.138434 1.079798 41 H 8.297467 9.103395 8.738237 7.465169 6.468007 42 H 11.891442 12.903205 12.758011 11.564096 10.430509 43 H 10.972648 12.136863 12.263514 11.238023 9.974253 44 H 6.688014 7.863564 8.214861 7.471927 6.225727 45 H 5.276164 6.330560 6.569920 5.821084 4.656961 46 H 6.378096 7.351723 7.219073 6.058836 4.838077 47 H 6.761575 7.902696 8.040244 7.066846 5.765438 48 H 7.788489 8.875651 8.857932 7.737311 6.466800 26 27 28 29 30 26 C 0.000000 27 C 1.390842 0.000000 28 C 2.398656 1.382612 0.000000 29 C 2.816027 2.424465 1.382412 0.000000 30 C 2.437074 2.783414 2.377692 1.387731 0.000000 31 C 1.389658 2.373258 2.711950 2.385199 1.380110 32 H 5.183492 5.182824 5.782354 6.348290 6.342699 33 H 3.340239 4.224861 4.646639 4.370501 3.508224 34 H 3.183017 3.590408 4.972397 5.854282 5.615973 35 H 2.705438 3.936473 4.874057 4.942965 4.030482 36 H 7.235965 8.264004 9.534046 9.935014 9.104292 37 H 8.304187 9.142900 10.501415 11.113268 10.441462 38 H 10.027485 10.649633 12.032234 12.824579 12.320956 39 H 8.147548 8.229572 9.529052 10.638388 10.582123 40 H 5.892457 6.152768 7.500122 8.492504 8.311967 41 H 2.140567 1.078112 2.142557 3.396468 3.861432 42 H 3.895370 3.394929 2.139103 1.079619 2.158967 43 H 3.399962 3.862727 3.372343 2.159775 1.079916 44 H 2.887011 4.182730 5.160534 5.220508 4.249729 45 H 3.444928 4.433607 5.670266 6.125476 5.452999 46 H 3.359188 3.616835 4.722798 5.487920 5.324357 47 H 3.998258 4.617604 5.529447 5.916084 5.449251 48 H 2.664537 3.043433 3.800999 4.218033 3.951750 31 32 33 34 35 31 C 0.000000 32 H 5.784924 0.000000 33 H 2.897889 4.150035 0.000000 34 H 4.418031 5.319479 5.200115 0.000000 35 H 2.795798 7.020206 4.412446 3.510863 0.000000 36 H 7.755270 9.303807 8.052697 5.284455 5.196720 37 H 9.066069 9.275653 9.017897 5.699297 6.814720 38 H 10.967971 10.217512 10.811858 7.063292 8.930252 39 H 9.418700 8.366618 9.793621 5.001674 8.048075 40 H 7.106848 7.202901 7.770148 2.753691 5.593356 41 H 3.357589 5.080157 4.917400 3.149792 4.415068 42 H 3.376613 7.039587 5.143387 6.903033 5.941014 43 H 2.128565 7.028477 3.755591 6.533559 4.520534 44 H 2.960268 5.149505 2.562769 3.526832 2.457738 45 H 4.132077 4.662043 3.720872 2.376760 3.251340 46 H 4.351163 7.430382 6.361099 2.581163 3.053565 47 H 4.501220 8.586115 6.690166 3.872757 2.513860 48 H 3.199964 7.619244 5.749624 3.675963 2.478451 36 37 38 39 40 36 H 0.000000 37 H 2.283536 0.000000 38 H 4.694990 2.453449 0.000000 39 H 6.291105 4.941749 4.287088 0.000000 40 H 4.752818 4.282704 4.941461 2.469767 0.000000 41 H 8.189368 8.841170 10.147760 7.409360 5.483225 42 H 10.990032 12.191771 13.895911 11.621800 9.513981 43 H 9.595157 11.060922 13.042073 11.528017 9.219996 44 H 5.530428 6.675757 8.660032 8.024382 5.823742 45 H 4.820588 5.442196 7.169087 6.361003 4.323228 46 H 5.807045 6.822091 8.376486 6.278646 3.953171 47 H 5.430810 6.959993 8.834556 7.472878 5.096794 48 H 6.718921 8.081144 9.867300 7.989625 5.618377 41 42 43 44 45 41 H 0.000000 42 H 4.275929 0.000000 43 H 4.940800 2.519933 0.000000 44 H 4.640669 6.229935 4.702390 0.000000 45 H 4.474393 7.182396 6.118840 1.768791 0.000000 46 H 3.382029 6.440498 6.187215 4.648653 4.319714 47 H 4.731609 6.820512 6.074858 4.775410 4.899777 48 H 3.324448 5.108104 4.707139 4.427836 4.770883 46 47 48 46 H 0.000000 47 H 1.770494 0.000000 48 H 1.767593 1.767883 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393423 0.0703519 0.0656439 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.7055871101 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.6657645607 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65150.chk" B after Tr= -0.000018 -0.000012 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= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 3045 1512. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2789 837. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54787844 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 -0.000000180 0.000000479 -0.000000565 2 9 0.000000991 0.000001054 0.000000246 3 9 0.000001058 0.000000746 0.000000418 4 8 0.000000130 -0.000000005 0.000000061 5 7 0.000000592 0.000000063 0.000000665 6 7 0.000000802 -0.000000565 0.000000916 7 7 0.000001249 -0.000000283 0.000001232 8 7 -0.000000387 -0.000000033 -0.000000526 9 7 -0.000002116 -0.000002241 -0.000000532 10 6 0.000000968 -0.000000443 0.000001242 11 6 0.000001140 0.000000113 0.000001022 12 6 0.000000435 -0.000000007 0.000000329 13 6 0.000000295 0.000000522 0.000000090 14 6 0.000000155 0.000000579 -0.000000276 15 6 -0.000000044 0.000000857 -0.000000534 16 6 -0.000000347 0.000000409 -0.000000458 17 6 -0.000000723 0.000000090 -0.000000682 18 6 -0.000000881 -0.000000239 -0.000000373 19 6 -0.000002104 -0.000001860 -0.000000762 20 6 -0.000001009 -0.000000660 -0.000000512 21 6 -0.000001154 -0.000000961 -0.000000411 22 6 -0.000001222 -0.000001437 -0.000000696 23 6 -0.000001638 -0.000001439 -0.000000482 24 6 -0.000001422 -0.000001305 -0.000000179 25 6 -0.000000923 -0.000000983 -0.000000414 26 6 0.000000708 0.000000605 0.000000211 27 6 0.000000698 0.000000556 0.000000296 28 6 0.000000894 0.000000886 0.000000453 29 6 0.000001338 0.000001174 0.000000450 30 6 0.000001300 0.000001233 0.000000431 31 6 0.000000959 0.000000992 0.000000280 32 1 0.000001002 -0.000000826 0.000001415 33 1 0.000001329 0.000000419 0.000000934 34 1 -0.000000138 -0.000000154 -0.000000015 35 1 0.000000305 0.000000892 -0.000000259 36 1 -0.000000832 -0.000000048 -0.000000734 37 1 -0.000001223 -0.000000726 -0.000000623 38 1 -0.000001688 -0.000001479 -0.000000710 39 1 -0.000001481 -0.000001391 -0.000000429 40 1 -0.000000930 -0.000000663 -0.000000505 41 1 0.000000467 0.000000308 0.000000240 42 1 0.000001540 0.000001383 0.000000568 43 1 0.000001516 0.000001515 0.000000463 44 1 0.000000633 0.000000365 0.000000324 45 1 0.000000245 -0.000000132 0.000000297 46 1 -0.000000257 0.000000567 -0.000000583 47 1 -0.000000239 0.000001024 -0.000000834 48 1 0.000000191 0.000001050 -0.000000490 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002241 RMS 0.000000862 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 0.000000058 Search for a local minimum. Step number 133 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 133 DE= 4.09D-12 DEPred=-1.20D-11 R=-3.40D-01 Trust test=-3.40D-01 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 0 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 ITU= 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00173 0.00196 0.00310 0.00371 0.00691 Eigenvalues --- 0.00860 0.01142 0.01376 0.01700 0.01776 Eigenvalues --- 0.01839 0.01878 0.01945 0.02113 0.02127 Eigenvalues --- 0.02183 0.02194 0.02222 0.02231 0.02237 Eigenvalues --- 0.02247 0.02257 0.02267 0.02281 0.02296 Eigenvalues --- 0.02310 0.02319 0.02320 0.02335 0.02404 Eigenvalues --- 0.02503 0.02589 0.02658 0.03770 0.04565 Eigenvalues --- 0.04861 0.05001 0.05392 0.05463 0.05590 Eigenvalues --- 0.05706 0.06019 0.06601 0.06758 0.07133 Eigenvalues --- 0.07617 0.08081 0.08322 0.09526 0.12798 Eigenvalues --- 0.15292 0.15551 0.15887 0.15922 0.15996 Eigenvalues --- 0.16001 0.16001 0.16003 0.16006 0.16021 Eigenvalues --- 0.16031 0.16130 0.16233 0.16700 0.17182 Eigenvalues --- 0.19021 0.19625 0.20968 0.22059 0.22245 Eigenvalues --- 0.22712 0.23006 0.23139 0.23777 0.24111 Eigenvalues --- 0.24488 0.24647 0.24897 0.25001 0.25008 Eigenvalues --- 0.25607 0.25786 0.26023 0.26425 0.27438 Eigenvalues --- 0.29720 0.29863 0.30634 0.30965 0.32535 Eigenvalues --- 0.33769 0.34294 0.34803 0.34988 0.35047 Eigenvalues --- 0.35136 0.35329 0.35526 0.35894 0.35955 Eigenvalues --- 0.35992 0.36022 0.36034 0.36084 0.36179 Eigenvalues --- 0.36504 0.36575 0.36637 0.37341 0.38356 Eigenvalues --- 0.39233 0.41306 0.41933 0.42929 0.43212 Eigenvalues --- 0.43499 0.44250 0.46140 0.46472 0.47200 Eigenvalues --- 0.47266 0.47540 0.48007 0.48353 0.48635 Eigenvalues --- 0.48856 0.50051 0.51082 0.52332 0.52822 Eigenvalues --- 0.53079 0.53695 0.54955 0.56202 0.60955 Eigenvalues --- 0.64658 0.68365 1.29424 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 133 132 131 130 129 128 127 126 125 124 RFO step: Lambda=-5.67856035D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.35416 0.64584 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002407 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27545 -0.00000 0.00000 -0.00000 -0.00000 3.27545 R2 3.23734 -0.00000 0.00000 -0.00000 0.00000 3.23734 R3 2.56532 -0.00000 -0.00000 0.00000 -0.00000 2.56532 R4 2.53478 0.00000 0.00000 -0.00000 0.00000 2.53478 R5 2.65006 0.00000 0.00000 -0.00000 0.00000 2.65006 R6 1.83392 0.00000 -0.00000 0.00000 0.00000 1.83392 R7 2.54774 0.00000 0.00000 -0.00000 0.00000 2.54775 R8 2.54093 -0.00000 -0.00000 0.00000 -0.00000 2.54093 R9 2.72097 0.00000 0.00000 -0.00000 0.00000 2.72097 R10 2.49165 0.00000 -0.00000 0.00000 -0.00000 2.49165 R11 2.56303 -0.00000 -0.00000 -0.00000 -0.00000 2.56303 R12 2.48691 -0.00000 0.00000 -0.00000 0.00000 2.48691 R13 2.45779 0.00000 0.00000 0.00000 0.00000 2.45779 R14 2.60049 0.00000 -0.00000 0.00000 -0.00000 2.60049 R15 2.18994 -0.00000 -0.00000 0.00000 -0.00000 2.18994 R16 2.03545 0.00000 0.00000 -0.00000 0.00000 2.03545 R17 2.03596 -0.00000 -0.00000 -0.00000 -0.00000 2.03596 R18 2.92436 -0.00000 -0.00000 0.00000 -0.00000 2.92436 R19 2.05397 -0.00000 0.00000 -0.00000 0.00000 2.05397 R20 2.05527 0.00000 0.00000 0.00000 0.00000 2.05527 R21 2.95011 0.00000 0.00000 -0.00000 0.00000 2.95011 R22 2.86655 -0.00000 -0.00000 0.00000 -0.00000 2.86655 R23 2.88940 -0.00000 -0.00000 0.00000 -0.00000 2.88940 R24 2.83308 -0.00000 -0.00000 -0.00000 -0.00000 2.83308 R25 2.06002 -0.00000 0.00000 -0.00000 -0.00000 2.06002 R26 2.05621 -0.00000 -0.00000 0.00000 -0.00000 2.05621 R27 2.05719 0.00000 0.00000 -0.00000 0.00000 2.05719 R28 2.05700 0.00000 0.00000 -0.00000 0.00000 2.05700 R29 2.58350 -0.00000 -0.00000 0.00000 -0.00000 2.58350 R30 2.03345 0.00000 0.00000 -0.00000 0.00000 2.03345 R31 2.77062 0.00000 -0.00000 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-0.00000 -0.00000 -0.00000 -0.00000 0.00048 D98 -3.13370 0.00000 -0.00000 0.00000 -0.00000 -3.13370 D99 3.13957 -0.00000 -0.00000 -0.00000 -0.00000 3.13956 D100 0.00539 0.00000 -0.00000 0.00000 -0.00000 0.00539 D101 3.13400 0.00000 0.00000 0.00000 0.00000 3.13400 D102 -0.01415 -0.00000 -0.00000 0.00000 -0.00000 -0.01415 D103 -0.00351 0.00000 -0.00000 0.00000 -0.00000 -0.00351 D104 3.13152 -0.00000 -0.00000 0.00000 -0.00000 3.13152 D105 0.03077 -0.00000 0.00000 -0.00000 0.00000 0.03077 D106 -3.13430 -0.00000 -0.00000 -0.00000 -0.00000 -3.13430 D107 -3.11499 0.00000 0.00000 -0.00000 0.00000 -3.11498 D108 0.00313 0.00000 0.00000 -0.00000 0.00000 0.00313 D109 -3.14026 -0.00000 -0.00000 -0.00000 -0.00000 -3.14026 D110 -0.00066 -0.00000 0.00000 -0.00000 0.00000 -0.00066 D111 0.00795 0.00000 0.00000 -0.00000 0.00000 0.00795 D112 -3.13564 0.00000 0.00000 -0.00000 0.00000 -3.13564 D113 -3.13826 0.00000 0.00000 0.00000 0.00000 -3.13826 D114 -0.00363 0.00000 0.00000 -0.00000 0.00000 -0.00363 D115 0.00534 -0.00000 -0.00000 0.00000 -0.00000 0.00534 D116 3.13996 -0.00000 -0.00000 0.00000 -0.00000 3.13996 D117 -0.00564 0.00000 0.00000 -0.00000 0.00000 -0.00564 D118 3.13151 0.00000 -0.00000 0.00000 -0.00000 3.13151 D119 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D120 -0.00302 0.00000 -0.00000 0.00000 -0.00000 -0.00302 D121 3.11986 -0.00000 -0.00000 0.00000 -0.00000 3.11986 D122 0.00151 -0.00000 -0.00000 0.00000 -0.00000 0.00151 D123 -0.01739 -0.00000 -0.00000 0.00000 -0.00000 -0.01739 D124 -3.13574 -0.00000 0.00000 -0.00000 0.00000 -3.13574 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000151 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-2.344329D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901145 8.086291 6.690735 2 9 0 -1.728372 11.014376 3.034126 3 9 0 2.309241 9.219950 -0.088453 4 8 0 1.183027 8.321563 4.465792 5 7 0 1.082096 11.276538 4.991513 6 7 0 2.353295 11.065674 5.388072 7 7 0 2.189100 12.999845 4.228910 8 7 0 -0.473190 7.322534 6.508627 9 7 0 3.562753 4.012983 12.045124 10 6 0 2.973038 12.125799 4.907899 11 6 0 1.006456 12.426900 4.299482 12 6 0 0.044184 10.308588 5.234527 13 6 0 0.064050 9.132851 4.228538 14 6 0 -1.251565 8.307415 4.386442 15 6 0 -1.243527 7.077576 3.477986 16 6 0 -1.419507 7.883120 5.814509 17 6 0 -2.169785 7.365905 8.062215 18 6 0 -0.873567 7.026032 7.791394 19 6 0 2.812857 4.525964 11.325764 20 6 0 0.072006 6.389151 8.713280 21 6 0 -0.186718 6.321771 10.085617 22 6 0 0.705733 5.710503 10.944440 23 6 0 1.886737 5.156818 10.440905 24 6 0 2.159046 5.224983 9.072412 25 6 0 1.257269 5.835912 8.221091 26 6 0 0.181202 9.636756 2.802573 27 6 0 1.215634 9.197576 1.983113 28 6 0 1.303587 9.659263 0.682834 29 6 0 0.394443 10.553038 0.148338 30 6 0 -0.638784 11.002662 0.958324 31 6 0 -0.723226 10.538854 2.255419 32 1 0 4.028611 12.277130 5.059662 33 1 0 0.081370 12.794392 3.887266 34 1 0 1.035051 7.887700 5.321172 35 1 0 -2.084293 8.956768 4.115790 36 1 0 -2.728241 7.215786 8.969677 37 1 0 -1.085700 6.764885 10.490645 38 1 0 0.501068 5.664455 12.004131 39 1 0 3.072580 4.797630 8.685236 40 1 0 1.460705 5.884154 7.161728 41 1 0 1.945494 8.504573 2.369605 42 1 0 0.500684 10.889588 -0.871968 43 1 0 -1.373830 11.707985 0.599932 44 1 0 -0.910525 10.826671 5.195703 45 1 0 0.187953 9.910934 6.236566 46 1 0 -0.383973 6.452758 3.711922 47 1 0 -2.151507 6.493590 3.618074 48 1 0 -1.181175 7.376823 2.433268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829065 0.000000 3 F 8.625004 5.410432 0.000000 4 O 4.656843 4.216297 4.776673 0.000000 5 N 5.378777 3.434942 5.616181 3.003073 0.000000 6 N 6.179223 4.712079 5.779356 3.122543 1.348209 7 N 7.490941 4.551503 5.739483 4.791098 2.185591 8 N 2.551755 5.222771 7.406995 2.813235 4.511618 9 N 9.329699 12.578298 13.263012 9.037324 10.424314 10 C 7.348616 5.181654 5.817913 4.227506 2.074583 11 C 6.310968 3.328007 5.588894 4.112496 1.344604 12 C 3.966625 2.912362 5.886402 2.415820 1.439876 13 C 3.993757 2.859988 4.866710 1.402351 2.492778 14 C 2.842495 3.063290 5.791091 2.435926 3.824628 15 C 3.753260 3.991301 5.470961 2.900246 5.032948 16 C 1.733293 4.198892 7.108841 2.963857 4.295419 17 C 1.713126 6.227990 9.483277 5.008881 5.941127 18 C 2.539030 6.266513 8.776989 4.119176 5.452592 19 C 8.173692 11.466190 12.351982 8.007629 9.417458 20 C 3.976255 7.542338 9.512578 4.796846 6.225623 21 C 4.691148 8.609341 10.869266 6.120278 7.218691 22 C 6.062009 9.830006 11.688121 7.001309 8.158415 23 C 6.750511 10.111398 11.294022 6.797999 8.233729 24 C 6.282118 9.224424 9.995187 5.635811 7.378000 25 C 4.969769 7.914237 9.033652 4.504025 6.329397 26 C 5.198328 2.365994 3.613904 2.345141 2.879575 27 C 6.351735 3.615600 2.342618 2.632899 3.659288 28 C 7.499926 4.069113 1.341349 4.014318 4.607532 29 C 7.729729 3.612056 2.345132 4.923592 4.944963 30 C 6.817921 2.344418 3.600646 4.775942 4.393524 31 C 5.516378 1.357507 4.053282 3.665505 3.359997 32 H 8.261057 6.232191 6.229419 4.908823 3.112520 33 H 6.238674 2.677960 5.791923 4.642687 2.127133 34 H 4.172383 4.758486 5.715111 0.970468 3.405159 35 H 2.838189 2.351687 6.086712 3.346844 4.021722 36 H 2.445660 7.117569 10.556638 6.066774 6.843549 37 H 4.413759 8.606444 11.378501 6.623385 7.436048 38 H 6.758145 10.679562 12.733484 8.021960 9.000549 39 H 7.104838 9.676369 9.854807 5.813108 7.718929 40 H 4.908868 7.316180 8.025750 3.645015 5.825030 41 H 6.506692 4.498666 2.585754 2.238046 3.911988 42 H 8.753593 4.499093 2.583111 5.962552 5.904928 43 H 7.248948 2.555797 4.497688 5.740231 5.050119 44 H 3.702347 2.318732 6.393023 3.345339 2.052953 45 H 3.616369 3.891723 6.706950 2.579130 2.052930 46 H 4.228228 4.803663 5.417896 2.552693 5.201496 47 H 3.541172 4.577941 6.408560 3.896053 5.934569 48 H 4.646253 3.727231 4.683929 3.257782 5.184090 6 7 8 9 10 6 N 0.000000 7 N 2.260892 0.000000 8 N 4.822422 6.672088 0.000000 9 N 9.773413 11.989321 7.608860 0.000000 10 C 1.318526 1.356297 6.124554 10.821531 0.000000 11 C 2.202711 1.316014 5.755365 11.718516 2.080451 12 C 2.434902 3.585358 3.287481 9.919638 3.462243 13 C 3.212625 4.412423 2.960521 9.977624 4.228649 14 C 4.648255 5.820816 2.465670 10.013751 5.718325 15 C 5.700042 6.886225 3.136592 10.290185 6.731168 16 C 4.954244 6.458873 1.300605 8.866873 6.173873 17 C 6.426320 8.089214 2.300859 7.743877 7.684720 18 C 5.701518 7.599847 1.376120 6.844969 7.008462 19 C 8.845066 11.070730 6.467125 1.158867 9.948474 20 C 6.175043 8.263954 2.455389 5.378910 7.470344 21 C 7.143054 9.194683 3.725379 4.819616 8.395210 22 C 7.890853 10.021638 4.864662 3.500805 9.095962 23 C 7.788671 10.009665 5.071725 2.586678 8.964424 24 C 6.908385 9.160180 4.231003 3.503762 8.101050 25 C 6.047949 8.253954 2.852554 4.823023 7.313261 26 C 3.666687 4.168508 4.417996 11.335186 4.292095 27 C 4.046950 4.522001 5.181524 11.559976 4.496369 28 C 5.021866 4.951594 6.523581 12.887433 5.169336 29 C 5.617357 5.085148 7.186252 13.940732 5.637034 30 C 5.345949 4.762605 6.661579 13.763199 5.468623 31 C 4.422220 4.293343 5.338259 12.521778 4.818341 32 H 2.093362 2.143891 6.849360 10.830967 1.077111 33 H 3.225294 2.145101 6.092643 12.481339 3.138543 34 H 3.441186 5.353400 2.001063 8.161754 4.678468 35 H 5.075271 5.883975 3.315425 10.918080 6.020531 36 H 7.312424 8.950444 3.339673 7.700190 8.550488 37 H 7.507312 9.423819 4.067260 5.621163 8.739554 38 H 8.739345 10.821805 5.822282 3.478930 9.910404 39 H 7.118782 9.376338 4.866750 3.484937 8.245014 40 H 5.548939 7.730785 2.497084 5.636261 6.806249 41 H 3.979533 4.870712 4.937484 10.789141 4.540051 42 H 6.530793 5.772598 8.255028 14.950425 6.406841 43 H 6.101664 5.247176 7.413233 14.648390 6.134200 44 H 3.278208 3.907051 3.767493 10.646648 4.105195 45 H 2.596550 4.192450 2.685320 8.939488 3.798378 46 H 5.619707 7.053533 2.930193 9.537893 6.699498 47 H 6.658084 7.845084 3.443718 10.479568 7.723107 48 H 5.901776 6.797166 4.136756 11.234236 6.777467 11 12 13 14 15 11 C 0.000000 12 C 2.507492 0.000000 13 C 3.426939 1.547503 0.000000 14 C 4.698551 2.530397 1.561129 0.000000 15 C 5.861104 3.896547 2.548969 1.529006 0.000000 16 C 5.369035 2.891655 2.505609 1.499202 2.477743 17 C 7.061185 4.642937 4.775898 3.903956 4.685749 18 C 6.700546 4.260871 4.244027 3.657667 4.329552 19 C 10.726439 8.843498 8.896627 8.886680 9.195248 20 C 7.537189 5.240657 5.257458 4.914581 5.441770 21 C 8.495623 6.283399 6.501572 6.128399 6.734157 22 C 9.452825 7.360921 7.564891 7.319994 7.836864 23 C 9.557514 7.552623 7.597667 7.512105 7.872109 24 C 8.716475 6.711561 6.566854 6.564448 6.804940 25 C 7.673529 5.513255 5.313574 5.206449 5.503885 26 C 3.272107 2.526763 1.516911 2.515673 3.005900 27 C 3.979680 3.630198 2.524335 3.557450 3.574426 28 C 4.563797 4.767140 3.792832 4.698192 4.578840 29 C 4.595423 5.104092 4.332911 5.070867 5.084126 30 C 3.987306 4.385669 3.832032 4.403618 4.703266 31 C 3.276387 3.084967 2.547517 3.130451 3.707537 32 H 3.119893 4.447628 5.127865 6.640191 7.571823 33 H 1.077384 2.827669 3.677451 4.707319 5.882588 34 H 4.652849 2.617255 1.920181 2.505692 3.040650 35 H 4.650622 2.758515 2.158494 1.090113 2.155236 36 H 7.931859 5.585975 5.826700 4.937436 5.690532 37 H 8.646735 6.439041 6.792877 6.298270 7.021401 38 H 10.263902 8.222181 8.525292 8.251433 8.816783 39 H 9.039329 7.172813 6.907066 7.035372 7.137394 40 H 7.155859 5.029538 4.594375 4.575021 4.723038 41 H 4.471115 3.882941 2.718491 3.785193 3.665335 42 H 5.418766 6.151035 5.412202 6.114644 6.041176 43 H 4.457496 5.044655 4.676066 5.090824 5.453519 44 H 2.653066 1.086915 2.180419 2.667932 4.137288 45 H 3.279073 1.087603 2.157068 2.840149 4.205570 46 H 6.161890 4.167622 2.765957 2.155793 1.088097 47 H 6.755827 4.689156 3.499580 2.165697 1.088619 48 H 5.811347 4.236013 2.803073 2.164681 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.425410 0.000000 18 C 2.222775 1.367128 0.000000 19 C 7.717339 6.598692 5.686108 0.000000 20 C 3.586004 2.530526 1.466151 4.220047 0.000000 21 C 4.711681 3.019425 2.496237 3.709493 1.398137 22 C 5.962643 4.395018 3.763842 2.447143 2.416661 23 C 6.306149 5.195537 4.258303 1.427813 2.792236 24 C 5.521383 4.933845 3.752536 2.448201 2.416609 25 C 4.140993 3.756437 2.478202 3.711443 1.397559 26 C 3.835266 6.192555 5.728591 10.280592 6.745022 27 C 4.832324 7.195246 6.543432 10.566939 7.381753 28 C 6.074867 8.472253 7.887049 11.912204 8.757767 29 C 6.521071 8.908565 8.512575 12.927072 9.528911 30 C 5.824397 8.126207 7.909461 12.702175 9.051467 31 C 4.494981 6.773405 6.558166 11.442460 7.717279 32 H 7.039823 8.459053 7.685555 10.041049 7.979470 33 H 5.485206 7.208770 7.030512 11.452474 8.019826 34 H 2.503648 4.249301 3.238409 7.107530 3.831384 35 H 2.116673 4.255869 4.324773 9.777413 5.690272 36 H 3.480404 1.076056 2.205487 6.594699 2.930947 37 H 4.819557 2.726488 2.720138 4.572629 2.154179 38 H 6.850000 5.056391 4.635802 2.664716 3.396907 39 H 6.159559 5.870825 4.619178 2.667142 3.396641 40 H 3.755860 4.023297 2.673797 4.583905 2.142620 41 H 4.855594 7.116031 6.287208 9.838416 6.944579 42 H 7.578585 9.968318 9.584857 13.950860 10.597861 43 H 6.467109 8.670229 8.595818 13.570307 9.808509 44 H 3.050651 4.666854 4.602590 9.546734 5.747199 45 H 2.621849 3.920344 3.444848 7.860532 4.307031 46 H 2.745749 4.790409 4.148547 8.479555 5.022504 47 H 2.700175 4.528980 4.396957 9.376830 5.560220 48 H 3.427234 5.715113 5.378401 10.156583 6.479546 21 22 23 24 25 21 C 0.000000 22 C 1.381194 0.000000 23 C 2.404696 1.398172 0.000000 24 C 2.780672 2.419160 1.396986 0.000000 25 C 2.407824 2.781466 2.405197 1.382456 0.000000 26 C 8.010444 9.054314 9.017916 7.917480 6.705570 27 C 8.711338 9.629386 9.397466 8.181057 7.086247 28 C 10.088220 11.011390 10.762529 9.527837 8.452543 29 C 10.816232 11.836506 11.716786 10.542348 9.389627 30 C 10.267550 11.381441 11.422412 10.346394 9.112525 31 C 8.909749 10.042609 10.138067 9.111318 7.850431 32 H 8.859770 9.422990 9.178467 8.326477 7.691831 33 H 8.965838 10.018734 10.224582 9.407361 8.281620 34 H 5.161859 6.039022 5.864704 4.735529 3.559318 35 H 6.795795 8.059339 8.379485 7.516665 6.144857 36 H 2.916149 4.237658 5.263258 5.278203 4.283541 37 H 1.081002 2.127648 3.379902 3.861484 3.391662 38 H 2.141451 1.080256 2.149756 3.396617 3.861688 39 H 3.860971 3.396955 2.148863 1.080315 2.142152 40 H 3.384470 3.861224 3.385782 2.138434 1.079798 41 H 8.297457 9.103386 8.738238 7.465182 6.468021 42 H 11.891431 12.903196 12.758013 11.564109 10.430522 43 H 10.972637 12.136854 12.263517 11.238036 9.974267 44 H 6.687995 7.863552 8.214868 7.471951 6.225751 45 H 5.276141 6.330545 6.569928 5.821115 4.656993 46 H 6.378092 7.351716 7.219059 6.058815 4.838056 47 H 6.761585 7.902701 8.040236 7.066827 5.765419 48 H 7.788487 8.875647 8.857921 7.737295 6.466786 26 27 28 29 30 26 C 0.000000 27 C 1.390842 0.000000 28 C 2.398655 1.382612 0.000000 29 C 2.816027 2.424465 1.382412 0.000000 30 C 2.437074 2.783414 2.377692 1.387731 0.000000 31 C 1.389658 2.373258 2.711950 2.385199 1.380110 32 H 5.183492 5.182822 5.782353 6.348289 6.342698 33 H 3.340238 4.224859 4.646637 4.370499 3.508222 34 H 3.183017 3.590407 4.972396 5.854282 5.615973 35 H 2.705438 3.936473 4.874056 4.942964 4.030481 36 H 7.235961 8.264002 9.534044 9.935011 9.104287 37 H 8.304164 9.142879 10.501394 11.113246 10.441439 38 H 10.027470 10.649618 12.032219 12.824564 12.320941 39 H 8.147572 8.229595 9.529074 10.638410 10.582146 40 H 5.892485 6.152795 7.500147 8.492528 8.311991 41 H 2.140567 1.078112 2.142557 3.396468 3.861432 42 H 3.895370 3.394929 2.139103 1.079619 2.158967 43 H 3.399962 3.862728 3.372343 2.159775 1.079916 44 H 2.887012 4.182730 5.160535 5.220508 4.249729 45 H 3.444928 4.433607 5.670266 6.125476 5.453000 46 H 3.359193 3.616842 4.722807 5.487928 5.324364 47 H 3.998257 4.617605 5.529447 5.916084 5.449250 48 H 2.664536 3.043431 3.800999 4.218035 3.951753 31 32 33 34 35 31 C 0.000000 32 H 5.784924 0.000000 33 H 2.897888 4.150035 0.000000 34 H 4.418031 5.319482 5.200117 0.000000 35 H 2.795797 7.020207 4.412446 3.510863 0.000000 36 H 7.755265 9.303788 8.052680 5.284451 5.196721 37 H 9.066046 9.275592 9.017850 5.699276 6.814713 38 H 10.967956 10.217470 10.811829 7.063278 8.930248 39 H 9.418723 8.366703 9.793675 5.001698 8.048081 40 H 7.106874 7.202983 7.770203 2.753729 5.593362 41 H 3.357589 5.080155 4.917398 3.149792 4.415068 42 H 3.376613 7.039586 5.143385 6.903033 5.941013 43 H 2.128565 7.028477 3.755589 6.533559 4.520533 44 H 2.960268 5.149506 2.562770 3.526834 2.457739 45 H 4.132077 4.662043 3.720873 2.376762 3.251342 46 H 4.351169 7.430385 6.361101 2.581158 3.053565 47 H 4.501219 8.586115 6.690165 3.872756 2.513858 48 H 3.199966 7.619241 5.749624 3.675955 2.478453 36 37 38 39 40 36 H 0.000000 37 H 2.283549 0.000000 38 H 4.694994 2.453450 0.000000 39 H 6.291098 4.941749 4.287088 0.000000 40 H 4.752809 4.282704 4.941461 2.469768 0.000000 41 H 8.189367 8.841151 10.147745 7.409382 5.483253 42 H 10.990030 12.191750 13.895896 11.621822 9.514004 43 H 9.595151 11.060898 13.042057 11.528041 9.220020 44 H 5.530412 6.675718 8.660009 8.024419 5.823784 45 H 4.820572 5.442151 7.169061 6.361049 4.323284 46 H 5.807047 6.822092 8.376483 6.278620 3.953140 47 H 5.430824 6.960013 8.834567 7.472851 5.096761 48 H 6.718928 8.081146 9.867298 7.989605 5.618357 41 42 43 44 45 41 H 0.000000 42 H 4.275929 0.000000 43 H 4.940800 2.519933 0.000000 44 H 4.640669 6.229935 4.702391 0.000000 45 H 4.474393 7.182396 6.118840 1.768791 0.000000 46 H 3.382037 6.440506 6.187221 4.648653 4.319712 47 H 4.731610 6.820512 6.074856 4.775409 4.899777 48 H 3.324444 5.108106 4.707143 4.427837 4.770881 46 47 48 46 H 0.000000 47 H 1.770494 0.000000 48 H 1.767592 1.767883 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393426 0.0703518 0.0656439 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.7056872190 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.6658646662 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65150.chk" B after Tr= 0.000012 0.000008 -0.000011 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 1305 831. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 1305 831. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54787844 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 -0.000000397 0.000000550 -0.000000582 2 9 0.000000978 0.000001063 0.000000251 3 9 0.000000982 0.000000771 0.000000474 4 8 0.000000092 0.000000010 0.000000121 5 7 0.000000894 -0.000000198 0.000000810 6 7 0.000000507 -0.000000395 0.000000791 7 7 0.000001449 -0.000000125 0.000001291 8 7 -0.000000534 -0.000000008 -0.000000365 9 7 -0.000002123 -0.000002269 -0.000000546 10 6 0.000000939 -0.000000582 0.000001240 11 6 0.000001081 0.000000037 0.000001013 12 6 0.000000528 0.000000199 0.000000380 13 6 0.000000352 0.000000256 0.000000105 14 6 0.000000080 0.000000632 -0.000000303 15 6 -0.000000042 0.000000837 -0.000000556 16 6 -0.000000023 0.000000262 -0.000000275 17 6 -0.000000706 0.000000018 -0.000000612 18 6 -0.000000611 -0.000000199 -0.000000717 19 6 -0.000001820 -0.000001969 -0.000000470 20 6 -0.000000983 -0.000000702 -0.000000458 21 6 -0.000001279 -0.000000895 -0.000000659 22 6 -0.000001624 -0.000001292 -0.000000558 23 6 -0.000001524 -0.000001541 -0.000000497 24 6 -0.000001338 -0.000001244 -0.000000551 25 6 -0.000001167 -0.000000783 -0.000000519 26 6 0.000000666 0.000000635 0.000000257 27 6 0.000000718 0.000000551 0.000000273 28 6 0.000001052 0.000000809 0.000000382 29 6 0.000001297 0.000001190 0.000000459 30 6 0.000001291 0.000001267 0.000000389 31 6 0.000000952 0.000001004 0.000000304 32 1 0.000000977 -0.000000814 0.000001393 33 1 0.000001221 0.000000448 0.000000888 34 1 -0.000000140 -0.000000118 -0.000000076 35 1 0.000000298 0.000000916 -0.000000277 36 1 -0.000000868 -0.000000028 -0.000000755 37 1 -0.000001181 -0.000000815 -0.000000610 38 1 -0.000001699 -0.000001536 -0.000000586 39 1 -0.000001380 -0.000001400 -0.000000425 40 1 -0.000000903 -0.000000656 -0.000000366 41 1 0.000000454 0.000000300 0.000000236 42 1 0.000001539 0.000001387 0.000000555 43 1 0.000001520 0.000001520 0.000000458 44 1 0.000000577 0.000000378 0.000000331 45 1 0.000000218 -0.000000141 0.000000268 46 1 -0.000000259 0.000000584 -0.000000576 47 1 -0.000000225 0.000001025 -0.000000834 48 1 0.000000166 0.000001061 -0.000000496 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002269 RMS 0.000000861 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 0.000000035 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= 7.28D-12 DEPred=-2.34D-11 R=-3.10D-01 Trust test=-3.10D-01 RLast= 6.90D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 0 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 -1 ITU= 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00173 0.00196 0.00310 0.00371 0.00691 Eigenvalues --- 0.00860 0.01142 0.01376 0.01700 0.01776 Eigenvalues --- 0.01839 0.01878 0.01945 0.02113 0.02127 Eigenvalues --- 0.02183 0.02194 0.02222 0.02231 0.02237 Eigenvalues --- 0.02247 0.02257 0.02267 0.02281 0.02296 Eigenvalues --- 0.02310 0.02319 0.02320 0.02335 0.02404 Eigenvalues --- 0.02503 0.02589 0.02658 0.03770 0.04565 Eigenvalues --- 0.04861 0.05001 0.05392 0.05463 0.05590 Eigenvalues --- 0.05706 0.06019 0.06601 0.06758 0.07133 Eigenvalues --- 0.07617 0.08081 0.08322 0.09526 0.12798 Eigenvalues --- 0.15292 0.15551 0.15887 0.15922 0.15996 Eigenvalues --- 0.16001 0.16001 0.16003 0.16006 0.16021 Eigenvalues --- 0.16031 0.16130 0.16233 0.16700 0.17182 Eigenvalues --- 0.19021 0.19625 0.20968 0.22059 0.22245 Eigenvalues --- 0.22712 0.23006 0.23139 0.23777 0.24111 Eigenvalues --- 0.24488 0.24647 0.24897 0.25001 0.25008 Eigenvalues --- 0.25607 0.25786 0.26023 0.26425 0.27438 Eigenvalues --- 0.29720 0.29863 0.30634 0.30965 0.32535 Eigenvalues --- 0.33769 0.34294 0.34803 0.34988 0.35047 Eigenvalues --- 0.35136 0.35329 0.35526 0.35894 0.35955 Eigenvalues --- 0.35992 0.36022 0.36034 0.36084 0.36179 Eigenvalues --- 0.36504 0.36575 0.36637 0.37341 0.38356 Eigenvalues --- 0.39233 0.41306 0.41933 0.42929 0.43212 Eigenvalues --- 0.43499 0.44250 0.46140 0.46472 0.47200 Eigenvalues --- 0.47266 0.47540 0.48007 0.48353 0.48635 Eigenvalues --- 0.48856 0.50051 0.51082 0.52332 0.52822 Eigenvalues --- 0.53079 0.53695 0.54955 0.56202 0.60955 Eigenvalues --- 0.64658 0.68365 1.29424 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 134 133 132 131 130 129 128 127 126 125 RFO step: Lambda=-2.14608410D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.61969 0.38031 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000947 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27545 0.00000 0.00000 0.00000 0.00000 3.27545 R2 3.23734 -0.00000 -0.00000 -0.00000 -0.00000 3.23734 R3 2.56532 0.00000 0.00000 -0.00000 0.00000 2.56532 R4 2.53478 -0.00000 -0.00000 0.00000 -0.00000 2.53478 R5 2.65006 -0.00000 -0.00000 0.00000 -0.00000 2.65006 R6 1.83392 -0.00000 -0.00000 -0.00000 -0.00000 1.83392 R7 2.54775 -0.00000 -0.00000 -0.00000 -0.00000 2.54775 R8 2.54093 0.00000 0.00000 0.00000 0.00000 2.54093 R9 2.72097 -0.00000 -0.00000 -0.00000 -0.00000 2.72097 R10 2.49165 -0.00000 0.00000 -0.00000 -0.00000 2.49165 R11 2.56303 -0.00000 0.00000 -0.00000 -0.00000 2.56303 R12 2.48691 0.00000 -0.00000 0.00000 0.00000 2.48691 R13 2.45779 -0.00000 -0.00000 -0.00000 -0.00000 2.45779 R14 2.60049 -0.00000 0.00000 -0.00000 -0.00000 2.60049 R15 2.18994 -0.00000 0.00000 -0.00000 -0.00000 2.18994 R16 2.03545 -0.00000 -0.00000 -0.00000 -0.00000 2.03545 R17 2.03596 0.00000 0.00000 0.00000 0.00000 2.03596 R18 2.92436 0.00000 0.00000 -0.00000 0.00000 2.92436 R19 2.05397 0.00000 -0.00000 0.00000 0.00000 2.05397 R20 2.05527 -0.00000 -0.00000 -0.00000 -0.00000 2.05527 R21 2.95011 -0.00000 -0.00000 0.00000 -0.00000 2.95011 R22 2.86655 0.00000 0.00000 0.00000 0.00000 2.86655 R23 2.88940 -0.00000 0.00000 -0.00000 0.00000 2.88940 R24 2.83308 0.00000 0.00000 0.00000 0.00000 2.83308 R25 2.06002 0.00000 0.00000 0.00000 0.00000 2.06002 R26 2.05621 -0.00000 0.00000 -0.00000 -0.00000 2.05621 R27 2.05719 0.00000 -0.00000 0.00000 0.00000 2.05719 R28 2.05700 0.00000 -0.00000 0.00000 0.00000 2.05700 R29 2.58350 0.00000 0.00000 0.00000 0.00000 2.58350 R30 2.03345 0.00000 -0.00000 0.00000 -0.00000 2.03345 R31 2.77062 -0.00000 0.00000 0.00000 0.00000 2.77062 R32 2.69818 0.00000 0.00000 -0.00000 -0.00000 2.69817 R33 2.64210 -0.00000 0.00000 -0.00000 0.00000 2.64210 R34 2.64100 -0.00000 -0.00000 -0.00000 -0.00000 2.64100 R35 2.61008 0.00000 -0.00000 -0.00000 -0.00000 2.61008 R36 2.04280 -0.00000 -0.00000 0.00000 -0.00000 2.04280 R37 2.64216 0.00000 0.00000 -0.00000 0.00000 2.64216 R38 2.04139 0.00000 0.00000 -0.00000 0.00000 2.04139 R39 2.63992 0.00000 0.00000 -0.00000 -0.00000 2.63992 R40 2.61246 0.00000 0.00000 -0.00000 0.00000 2.61246 R41 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R42 2.04052 -0.00000 -0.00000 -0.00000 -0.00000 2.04052 R43 2.62831 0.00000 0.00000 0.00000 0.00000 2.62831 R44 2.62607 0.00000 -0.00000 0.00000 0.00000 2.62607 R45 2.61276 0.00000 -0.00000 -0.00000 -0.00000 2.61276 R46 2.03734 -0.00000 0.00000 -0.00000 -0.00000 2.03734 R47 2.61238 0.00000 0.00000 -0.00000 0.00000 2.61238 R48 2.62243 0.00000 -0.00000 0.00000 -0.00000 2.62243 R49 2.04018 0.00000 0.00000 -0.00000 0.00000 2.04018 R50 2.60803 0.00000 0.00000 0.00000 0.00000 2.60803 R51 2.04075 0.00000 -0.00000 0.00000 -0.00000 2.04075 A1 1.56128 -0.00000 -0.00000 -0.00000 -0.00000 1.56128 A2 1.86094 -0.00000 -0.00000 -0.00000 -0.00000 1.86094 A3 1.91584 -0.00000 0.00000 -0.00000 0.00000 1.91584 A4 2.12337 -0.00000 0.00000 -0.00000 -0.00000 2.12337 A5 2.24138 0.00000 -0.00000 0.00000 0.00000 2.24138 A6 1.78269 0.00000 0.00000 0.00000 0.00000 1.78269 A7 1.78443 -0.00000 -0.00000 -0.00000 -0.00000 1.78443 A8 1.95915 -0.00000 0.00000 -0.00000 0.00000 1.95915 A9 2.01394 0.00000 -0.00000 0.00000 0.00000 2.01394 A10 2.12032 0.00000 0.00000 0.00000 0.00000 2.12032 A11 2.14890 -0.00000 -0.00000 -0.00000 -0.00000 2.14890 A12 1.92785 -0.00000 0.00000 -0.00000 -0.00000 1.92785 A13 2.13772 0.00000 -0.00000 0.00000 -0.00000 2.13772 A14 2.21756 0.00000 0.00000 -0.00000 0.00000 2.21756 A15 1.97336 -0.00000 -0.00000 -0.00000 -0.00000 1.97336 A16 1.88252 0.00000 0.00000 0.00000 0.00000 1.88252 A17 1.88178 0.00000 0.00000 -0.00000 -0.00000 1.88178 A18 1.92858 0.00000 0.00000 0.00000 0.00000 1.92858 A19 1.89594 0.00000 0.00000 -0.00000 0.00000 1.89594 A20 1.90001 -0.00000 -0.00000 0.00000 0.00000 1.90001 A21 1.91750 -0.00000 0.00000 -0.00000 -0.00000 1.91750 A22 1.92777 -0.00000 0.00000 -0.00000 0.00000 1.92777 A23 1.86460 0.00000 -0.00000 -0.00000 -0.00000 1.86460 A24 1.90196 0.00000 0.00000 0.00000 0.00000 1.90196 A25 1.93874 -0.00000 -0.00000 0.00000 -0.00000 1.93874 A26 1.91326 -0.00000 -0.00000 0.00000 0.00000 1.91326 A27 1.93988 -0.00000 0.00000 -0.00000 -0.00000 1.93988 A28 1.91813 0.00000 0.00000 0.00000 0.00000 1.91813 A29 1.87935 0.00000 -0.00000 0.00000 -0.00000 1.87935 A30 1.91655 -0.00000 -0.00000 -0.00000 -0.00000 1.91655 A31 1.91307 0.00000 -0.00000 -0.00000 -0.00000 1.91307 A32 1.89601 -0.00000 -0.00000 0.00000 -0.00000 1.89601 A33 1.91589 -0.00000 -0.00000 -0.00000 -0.00000 1.91589 A34 1.92905 0.00000 0.00000 0.00000 0.00000 1.92905 A35 1.92775 -0.00000 -0.00000 0.00000 -0.00000 1.92775 A36 1.89987 0.00000 0.00000 -0.00000 0.00000 1.89987 A37 1.89542 0.00000 0.00000 -0.00000 0.00000 1.89542 A38 1.89522 -0.00000 -0.00000 -0.00000 -0.00000 1.89522 A39 1.98525 0.00000 -0.00000 0.00000 0.00000 1.98525 A40 2.14614 -0.00000 -0.00000 -0.00000 -0.00000 2.14614 A41 2.15178 0.00000 0.00000 -0.00000 0.00000 2.15178 A42 1.92914 -0.00000 0.00000 -0.00000 0.00000 1.92914 A43 2.10859 -0.00000 -0.00000 0.00000 -0.00000 2.10859 A44 2.24521 0.00000 0.00000 -0.00000 0.00000 2.24521 A45 1.98991 0.00000 -0.00000 0.00000 -0.00000 1.98991 A46 2.08527 0.00000 0.00000 0.00000 0.00000 2.08527 A47 2.20796 -0.00000 0.00000 -0.00000 0.00000 2.20796 A48 2.11620 -0.00000 0.00000 -0.00000 0.00000 2.11620 A49 2.09149 -0.00000 0.00000 0.00000 0.00000 2.09149 A50 2.07549 0.00000 -0.00000 0.00000 -0.00000 2.07549 A51 2.10840 0.00000 0.00000 -0.00000 0.00000 2.10841 A52 2.09659 0.00000 0.00000 -0.00000 0.00000 2.09659 A53 2.07806 -0.00000 -0.00000 0.00000 -0.00000 2.07806 A54 2.09106 -0.00000 0.00000 0.00000 0.00000 2.09106 A55 2.10181 0.00000 -0.00000 -0.00000 -0.00000 2.10181 A56 2.09028 -0.00000 -0.00000 0.00000 -0.00000 2.09028 A57 2.09400 0.00000 0.00000 -0.00000 -0.00000 2.09400 A58 2.09695 0.00000 0.00000 -0.00000 0.00000 2.09695 A59 2.09223 -0.00000 -0.00000 0.00000 -0.00000 2.09222 A60 2.09169 -0.00000 0.00000 0.00000 0.00000 2.09169 A61 2.09049 -0.00000 0.00000 0.00000 0.00000 2.09049 A62 2.10100 0.00000 -0.00000 -0.00000 -0.00000 2.10100 A63 2.10747 0.00000 0.00000 -0.00000 0.00000 2.10747 A64 2.08015 0.00000 0.00000 0.00000 0.00000 2.08015 A65 2.09555 -0.00000 -0.00000 0.00000 -0.00000 2.09555 A66 2.10181 -0.00000 -0.00000 -0.00000 -0.00000 2.10180 A67 2.13590 0.00000 0.00000 0.00000 0.00000 2.13590 A68 2.04547 -0.00000 -0.00000 -0.00000 -0.00000 2.04547 A69 2.08975 0.00000 0.00000 -0.00000 0.00000 2.08975 A70 2.08893 -0.00000 -0.00000 0.00000 0.00000 2.08893 A71 2.10449 -0.00000 -0.00000 -0.00000 -0.00000 2.10449 A72 2.07042 0.00000 0.00000 -0.00000 0.00000 2.07042 A73 2.07429 0.00000 0.00000 -0.00000 0.00000 2.07429 A74 2.13847 -0.00000 -0.00000 0.00000 -0.00000 2.13847 A75 2.06400 0.00000 0.00000 -0.00000 0.00000 2.06400 A76 2.09697 -0.00000 -0.00000 0.00000 0.00000 2.09697 A77 2.12219 -0.00000 -0.00000 0.00000 -0.00000 2.12219 A78 2.07743 0.00000 -0.00000 0.00000 0.00000 2.07743 A79 2.12314 -0.00000 -0.00000 0.00000 -0.00000 2.12314 A80 2.08261 -0.00000 0.00000 -0.00000 0.00000 2.08261 A81 2.07537 0.00000 0.00000 0.00000 0.00000 2.07537 A82 2.05636 0.00000 -0.00000 -0.00000 -0.00000 2.05636 A83 2.15123 -0.00000 0.00000 -0.00000 -0.00000 2.15123 A84 3.14006 0.00000 0.00000 -0.00000 -0.00000 3.14006 A85 3.14322 -0.00000 0.00000 -0.00000 0.00000 3.14322 D1 -0.00011 -0.00000 -0.00000 0.00000 -0.00000 -0.00011 D2 3.13486 -0.00000 -0.00000 -0.00000 -0.00000 3.13485 D3 0.00582 0.00000 0.00000 -0.00000 0.00000 0.00582 D4 -3.11403 0.00000 -0.00000 -0.00000 -0.00000 -3.11403 D5 1.19292 0.00000 -0.00000 -0.00000 -0.00000 1.19292 D6 -0.90578 -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 0.000060 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-6.048203D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901149 8.086285 6.690734 2 9 0 -1.728370 11.014380 3.034128 3 9 0 2.309236 9.219946 -0.088455 4 8 0 1.183025 8.321561 4.465791 5 7 0 1.082101 11.276535 4.991513 6 7 0 2.353298 11.065669 5.388072 7 7 0 2.189109 12.999840 4.228910 8 7 0 -0.473191 7.322537 6.508628 9 7 0 3.562757 4.012992 12.045125 10 6 0 2.973044 12.125791 4.907899 11 6 0 1.006463 12.426897 4.299481 12 6 0 0.044186 10.308588 5.234527 13 6 0 0.064049 9.132851 4.228538 14 6 0 -1.251567 8.307417 4.386443 15 6 0 -1.243533 7.077579 3.477986 16 6 0 -1.419508 7.883121 5.814510 17 6 0 -2.169788 7.365900 8.062214 18 6 0 -0.873568 7.026030 7.791394 19 6 0 2.812861 4.525972 11.325765 20 6 0 0.072006 6.389152 8.713280 21 6 0 -0.186726 6.321757 10.085615 22 6 0 0.705727 5.710492 10.944439 23 6 0 1.886739 5.156823 10.440906 24 6 0 2.159056 5.225002 9.072415 25 6 0 1.257277 5.835928 8.221094 26 6 0 0.181201 9.636755 2.802573 27 6 0 1.215631 9.197574 1.983112 28 6 0 1.303584 9.659260 0.682833 29 6 0 0.394441 10.553037 0.148337 30 6 0 -0.638784 11.002663 0.958324 31 6 0 -0.723226 10.538855 2.255419 32 1 0 4.028618 12.277120 5.059662 33 1 0 0.081378 12.794391 3.887265 34 1 0 1.035049 7.887700 5.321172 35 1 0 -2.084294 8.956772 4.115793 36 1 0 -2.728245 7.215778 8.969675 37 1 0 -1.085715 6.764857 10.490642 38 1 0 0.501055 5.664433 12.004128 39 1 0 3.072596 4.797661 8.685241 40 1 0 1.460719 5.884181 7.161733 41 1 0 1.945490 8.504569 2.369603 42 1 0 0.500682 10.889587 -0.871968 43 1 0 -1.373829 11.707988 0.599933 44 1 0 -0.910522 10.826673 5.195703 45 1 0 0.187954 9.910934 6.236566 46 1 0 -0.383979 6.452760 3.711918 47 1 0 -2.151513 6.493594 3.618076 48 1 0 -1.181184 7.376827 2.433268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829070 0.000000 3 F 8.625004 5.410432 0.000000 4 O 4.656845 4.216297 4.776672 0.000000 5 N 5.378785 3.434943 5.616181 3.003072 0.000000 6 N 6.179229 4.712081 5.779358 3.122542 1.348209 7 N 7.490949 4.551505 5.739483 4.791097 2.185591 8 N 2.551755 5.222771 7.406994 2.813234 4.511615 9 N 9.329700 12.578296 13.263010 9.037322 10.424306 10 C 7.348622 5.181656 5.817915 4.227505 2.074583 11 C 6.310977 3.328008 5.588894 4.112495 1.344604 12 C 3.966632 2.912362 5.886402 2.415820 1.439876 13 C 3.993759 2.859989 4.866710 1.402351 2.492777 14 C 2.842495 3.063290 5.791091 2.435926 3.824628 15 C 3.753256 3.991300 5.470960 2.900247 5.032948 16 C 1.733293 4.198893 7.108841 2.963857 4.295420 17 C 1.713126 6.227994 9.483276 5.008882 5.941132 18 C 2.539030 6.266515 8.776988 4.119176 5.452593 19 C 8.173692 11.466188 12.351981 8.007628 9.417451 20 C 3.976255 7.542338 9.512577 4.796846 6.225621 21 C 4.691147 8.609347 10.869269 6.120282 7.218699 22 C 6.062009 9.830009 11.688124 7.001312 8.158420 23 C 6.750512 10.111397 11.294021 6.797998 8.233724 24 C 6.282119 9.224419 9.995182 5.635805 7.377984 25 C 4.969770 7.914232 9.033647 4.504018 6.329383 26 C 5.198330 2.365994 3.613904 2.345141 2.879576 27 C 6.351736 3.615600 2.342618 2.632899 3.659288 28 C 7.499927 4.069113 1.341349 4.014318 4.607533 29 C 7.729730 3.612056 2.345132 4.923592 4.944964 30 C 6.817923 2.344418 3.600646 4.775942 4.393525 31 C 5.516381 1.357507 4.053282 3.665506 3.359998 32 H 8.261063 6.232193 6.229422 4.908822 3.112520 33 H 6.238683 2.677961 5.791922 4.642686 2.127133 34 H 4.172384 4.758486 5.715110 0.970468 3.405157 35 H 2.838189 2.351688 6.086712 3.346844 4.021722 36 H 2.445659 7.117573 10.556638 6.066775 6.843556 37 H 4.413759 8.606454 11.378507 6.623393 7.436066 38 H 6.758144 10.679568 12.733489 8.021966 9.000560 39 H 7.104838 9.676360 9.854798 5.813098 7.718906 40 H 4.908869 7.316171 8.025741 3.645001 5.825005 41 H 6.506692 4.498666 2.585754 2.238046 3.911988 42 H 8.753595 4.499093 2.583111 5.962552 5.904929 43 H 7.248951 2.555797 4.497688 5.740231 5.050121 44 H 3.702356 2.318732 6.393022 3.345339 2.052953 45 H 3.616375 3.891722 6.706950 2.579131 2.052930 46 H 4.228226 4.803662 5.417892 2.552693 5.201495 47 H 3.541165 4.577942 6.408560 3.896053 5.934569 48 H 4.646249 3.727229 4.683930 3.257784 5.184091 6 7 8 9 10 6 N 0.000000 7 N 2.260892 0.000000 8 N 4.822419 6.672085 0.000000 9 N 9.773402 11.989310 7.608860 0.000000 10 C 1.318526 1.356297 6.124551 10.821518 0.000000 11 C 2.202711 1.316014 5.755363 11.718508 2.080451 12 C 2.434902 3.585358 3.287479 9.919633 3.462243 13 C 3.212625 4.412423 2.960520 9.977623 4.228649 14 C 4.648254 5.820816 2.465670 10.013751 5.718325 15 C 5.700042 6.886225 3.136595 10.290189 6.731168 16 C 4.954243 6.458874 1.300605 8.866873 6.173873 17 C 6.426324 8.089220 2.300859 7.743878 7.684725 18 C 5.701518 7.599848 1.376120 6.844970 7.008462 19 C 8.845057 11.070720 6.467125 1.158867 9.948463 20 C 6.175040 8.263952 2.455389 5.378910 7.470340 21 C 7.143062 9.194692 3.725380 4.819616 8.395219 22 C 7.890857 10.021644 4.864663 3.500805 9.095967 23 C 7.788663 10.009657 5.071725 2.586678 8.964415 24 C 6.908365 9.160161 4.231002 3.503762 8.101029 25 C 6.047930 8.253937 2.852553 4.823023 7.313241 26 C 3.666689 4.168509 4.417996 11.335185 4.292096 27 C 4.046952 4.522001 5.181523 11.559974 4.496370 28 C 5.021868 4.951595 6.523580 12.887432 5.169339 29 C 5.617360 5.085150 7.186252 13.940731 5.637036 30 C 5.345951 4.762607 6.661579 13.763198 5.468626 31 C 4.422222 4.293344 5.338259 12.521776 4.818343 32 H 2.093362 2.143891 6.849356 10.830952 1.077111 33 H 3.225294 2.145101 6.092642 12.481332 3.138543 34 H 3.441183 5.353398 2.001062 8.161753 4.678466 35 H 5.075270 5.883976 3.315425 10.918079 6.020531 36 H 7.312429 8.950452 3.339673 7.700191 8.550494 37 H 7.507330 9.423840 4.067262 5.621163 8.739574 38 H 8.739356 10.821817 5.822283 3.478930 9.910416 39 H 7.118752 9.376309 4.866748 3.484937 8.244981 40 H 5.548908 7.730756 2.497082 5.636261 6.806217 41 H 3.979534 4.870712 4.937484 10.789140 4.540052 42 H 6.530796 5.772600 8.255028 14.950423 6.406844 43 H 6.101666 5.247178 7.413232 14.648388 6.134203 44 H 3.278208 3.907051 3.767493 10.646645 4.105195 45 H 2.596549 4.192450 2.685318 8.939484 3.798378 46 H 5.619706 7.053532 2.930197 9.537899 6.699497 47 H 6.658083 7.845084 3.443720 10.479572 7.723107 48 H 5.901778 6.797166 4.136758 11.234241 6.777468 11 12 13 14 15 11 C 0.000000 12 C 2.507492 0.000000 13 C 3.426939 1.547503 0.000000 14 C 4.698551 2.530397 1.561129 0.000000 15 C 5.861104 3.896547 2.548969 1.529006 0.000000 16 C 5.369036 2.891656 2.505609 1.499202 2.477743 17 C 7.061191 4.642942 4.775900 3.903956 4.685747 18 C 6.700547 4.260872 4.244028 3.657667 4.329552 19 C 10.726432 8.843495 8.896625 8.886681 9.195252 20 C 7.537188 5.240657 5.257458 4.914581 5.441772 21 C 8.495633 6.283407 6.501576 6.128401 6.734157 22 C 9.452830 7.360926 7.564894 7.319995 7.836865 23 C 9.557508 7.552621 7.597665 7.512106 7.872113 24 C 8.716459 6.711551 6.566848 6.564447 6.804946 25 C 7.673514 5.513244 5.313567 5.206448 5.503891 26 C 3.272107 2.526763 1.516911 2.515673 3.005900 27 C 3.979679 3.630198 2.524335 3.557450 3.574425 28 C 4.563797 4.767140 3.792832 4.698192 4.578839 29 C 4.595424 5.104092 4.332911 5.070867 5.084125 30 C 3.987307 4.385669 3.832032 4.403618 4.703265 31 C 3.276388 3.084967 2.547517 3.130451 3.707536 32 H 3.119893 4.447628 5.127865 6.640190 7.571823 33 H 1.077384 2.827669 3.677451 4.707320 5.882588 34 H 4.652847 2.617254 1.920180 2.505693 3.040652 35 H 4.650623 2.758514 2.158494 1.090114 2.155236 36 H 7.931867 5.585981 5.826702 4.937436 5.690529 37 H 8.646755 6.439057 6.792886 6.298273 7.021399 38 H 10.263914 8.222190 8.525298 8.251435 8.816783 39 H 9.039305 7.172797 6.907056 7.035370 7.137401 40 H 7.155834 5.029520 4.594364 4.575019 4.723046 41 H 4.471114 3.882941 2.718491 3.785193 3.665335 42 H 5.418766 6.151035 5.412202 6.114644 6.041175 43 H 4.457497 5.044655 4.676066 5.090824 5.453517 44 H 2.653066 1.086915 2.180419 2.667933 4.137288 45 H 3.279073 1.087603 2.157068 2.840149 4.205570 46 H 6.161889 4.167622 2.765956 2.155793 1.088097 47 H 6.755828 4.689157 3.499580 2.165697 1.088619 48 H 5.811347 4.236013 2.803073 2.164681 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.425409 0.000000 18 C 2.222775 1.367128 0.000000 19 C 7.717339 6.598693 5.686108 0.000000 20 C 3.586004 2.530526 1.466151 4.220047 0.000000 21 C 4.711682 3.019424 2.496237 3.709493 1.398137 22 C 5.962643 4.395018 3.763842 2.447143 2.416661 23 C 6.306149 5.195538 4.258303 1.427813 2.792236 24 C 5.521383 4.933846 3.752536 2.448201 2.416609 25 C 4.140993 3.756438 2.478202 3.711443 1.397559 26 C 3.835266 6.192557 5.728592 10.280591 6.745022 27 C 4.832324 7.195246 6.543432 10.566938 7.381753 28 C 6.074867 8.472253 7.887049 11.912203 8.757767 29 C 6.521071 8.908566 8.512576 12.927071 9.528911 30 C 5.824398 8.126209 7.909461 12.702173 9.051467 31 C 4.494981 6.773407 6.558167 11.442458 7.717279 32 H 7.039823 8.459057 7.685554 10.041036 7.979466 33 H 5.485208 7.208777 7.030515 11.452469 8.019826 34 H 2.503648 4.249302 3.238409 7.107529 3.831383 35 H 2.116673 4.255869 4.324773 9.777413 5.690272 36 H 3.480403 1.076056 2.205487 6.594700 2.930948 37 H 4.819558 2.726487 2.720139 4.572629 2.154179 38 H 6.850001 5.056390 4.635802 2.664716 3.396907 39 H 6.159558 5.870826 4.619178 2.667142 3.396641 40 H 3.755859 4.023299 2.673797 4.583905 2.142620 41 H 4.855594 7.116031 6.287208 9.838415 6.944578 42 H 7.578585 9.968319 9.584857 13.950859 10.597861 43 H 6.467110 8.670232 8.595819 13.570306 9.808510 44 H 3.050654 4.666861 4.602593 9.546731 5.747200 45 H 2.621849 3.920349 3.444850 7.860528 4.307030 46 H 2.745750 4.790408 4.148549 8.479561 5.022508 47 H 2.700174 4.528975 4.396956 9.376834 5.560220 48 H 3.427233 5.715111 5.378402 10.156588 6.479548 21 22 23 24 25 21 C 0.000000 22 C 1.381194 0.000000 23 C 2.404696 1.398172 0.000000 24 C 2.780672 2.419160 1.396986 0.000000 25 C 2.407824 2.781466 2.405197 1.382456 0.000000 26 C 8.010449 9.054317 9.017915 7.917475 6.705565 27 C 8.711342 9.629389 9.397464 8.181052 7.086241 28 C 10.088224 11.011392 10.762528 9.527832 8.452537 29 C 10.816236 11.836509 11.716785 10.542343 9.389622 30 C 10.267554 11.381444 11.422411 10.346389 9.112520 31 C 8.909754 10.042612 10.138066 9.111313 7.850426 32 H 8.859778 9.422994 9.178456 8.326453 7.691810 33 H 8.965847 10.018740 10.224578 9.407347 8.281607 34 H 5.161863 6.039025 5.864703 4.735523 3.559311 35 H 6.795796 8.059340 8.379485 7.516664 6.144856 36 H 2.916147 4.237657 5.263259 5.278206 4.283543 37 H 1.081002 2.127647 3.379901 3.861484 3.391662 38 H 2.141451 1.080256 2.149756 3.396617 3.861688 39 H 3.860971 3.396955 2.148863 1.080315 2.142152 40 H 3.384470 3.861223 3.385782 2.138434 1.079798 41 H 8.297460 9.103389 8.738237 7.465177 6.468015 42 H 11.891435 12.903199 12.758012 11.564104 10.430517 43 H 10.972641 12.136858 12.263516 11.238031 9.974262 44 H 6.688003 7.863557 8.214866 7.471943 6.225743 45 H 5.276150 6.330551 6.569925 5.821103 4.656981 46 H 6.378094 7.351719 7.219064 6.058824 4.838064 47 H 6.761581 7.902700 8.040239 7.066834 5.765427 48 H 7.788488 8.875649 8.857925 7.737301 6.466791 26 27 28 29 30 26 C 0.000000 27 C 1.390842 0.000000 28 C 2.398655 1.382612 0.000000 29 C 2.816027 2.424465 1.382412 0.000000 30 C 2.437074 2.783414 2.377692 1.387731 0.000000 31 C 1.389658 2.373258 2.711950 2.385199 1.380110 32 H 5.183493 5.182824 5.782356 6.348292 6.342702 33 H 3.340237 4.224858 4.646635 4.370498 3.508222 34 H 3.183017 3.590407 4.972396 5.854282 5.615973 35 H 2.705438 3.936473 4.874056 4.942964 4.030482 36 H 7.235963 8.264003 9.534044 9.935012 9.104290 37 H 8.304172 9.142886 10.501402 11.113255 10.441448 38 H 10.027476 10.649623 12.032224 12.824570 12.320946 39 H 8.147563 8.229586 9.529065 10.638401 10.582138 40 H 5.892474 6.152784 7.500137 8.492519 8.311982 41 H 2.140567 1.078112 2.142557 3.396468 3.861432 42 H 3.895370 3.394929 2.139103 1.079619 2.158967 43 H 3.399962 3.862728 3.372343 2.159775 1.079916 44 H 2.887011 4.182730 5.160534 5.220508 4.249729 45 H 3.444928 4.433607 5.670266 6.125476 5.453000 46 H 3.359191 3.616839 4.722803 5.487925 5.324361 47 H 3.998257 4.617604 5.529447 5.916083 5.449250 48 H 2.664536 3.043432 3.800999 4.218034 3.951751 31 32 33 34 35 31 C 0.000000 32 H 5.784926 0.000000 33 H 2.897888 4.150035 0.000000 34 H 4.418031 5.319479 5.200115 0.000000 35 H 2.795798 7.020207 4.412447 3.510863 0.000000 36 H 7.755267 9.303794 8.052689 5.284453 5.196720 37 H 9.066055 9.275612 9.017870 5.699284 6.814715 38 H 10.967961 10.217482 10.811841 7.063283 8.930249 39 H 9.418714 8.366666 9.793653 5.001689 8.048079 40 H 7.106864 7.202949 7.770182 2.753715 5.593360 41 H 3.357589 5.080156 4.917396 3.149792 4.415068 42 H 3.376613 7.039590 5.143384 6.903033 5.941013 43 H 2.128565 7.028480 3.755590 6.533559 4.520534 44 H 2.960268 5.149506 2.562770 3.526833 2.457739 45 H 4.132077 4.662042 3.720873 2.376761 3.251341 46 H 4.351167 7.430383 6.361100 2.581160 3.053565 47 H 4.501219 8.586115 6.690165 3.872757 2.513859 48 H 3.199965 7.619242 5.749624 3.675958 2.478452 36 37 38 39 40 36 H 0.000000 37 H 2.283544 0.000000 38 H 4.694993 2.453450 0.000000 39 H 6.291101 4.941749 4.287088 0.000000 40 H 4.752812 4.282704 4.941461 2.469767 0.000000 41 H 8.189367 8.841158 10.147750 7.409373 5.483242 42 H 10.990031 12.191758 13.895902 11.621813 9.513995 43 H 9.595154 11.060907 13.042063 11.528032 9.220011 44 H 5.530420 6.675733 8.660019 8.024405 5.823769 45 H 4.820578 5.442168 7.169071 6.361032 4.323263 46 H 5.807046 6.822091 8.376484 6.278630 3.953152 47 H 5.430818 6.960005 8.834563 7.472862 5.096774 48 H 6.718925 8.081145 9.867299 7.989613 5.618365 41 42 43 44 45 41 H 0.000000 42 H 4.275929 0.000000 43 H 4.940800 2.519933 0.000000 44 H 4.640669 6.229935 4.702390 0.000000 45 H 4.474393 7.182396 6.118840 1.768791 0.000000 46 H 3.382034 6.440502 6.187219 4.648653 4.319713 47 H 4.731610 6.820512 6.074857 4.775410 4.899777 48 H 3.324446 5.108105 4.707141 4.427837 4.770882 46 47 48 46 H 0.000000 47 H 1.770494 0.000000 48 H 1.767593 1.767883 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393424 0.0703519 0.0656439 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.7056495145 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.6658269637 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65150.chk" B after Tr= -0.000004 -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= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2754 398. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 2750 2634. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54787844 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 -0.000000253 0.000000513 -0.000000572 2 9 0.000000992 0.000001049 0.000000242 3 9 0.000001014 0.000000763 0.000000452 4 8 0.000000105 0.000000018 0.000000084 5 7 0.000000744 -0.000000082 0.000000749 6 7 0.000000631 -0.000000498 0.000000870 7 7 0.000001320 -0.000000205 0.000001324 8 7 -0.000000440 -0.000000039 -0.000000430 9 7 -0.000002140 -0.000002261 -0.000000560 10 6 0.000000968 -0.000000473 0.000001181 11 6 0.000001146 0.000000090 0.000000964 12 6 0.000000483 0.000000128 0.000000350 13 6 0.000000328 0.000000328 0.000000086 14 6 0.000000100 0.000000634 -0.000000287 15 6 -0.000000068 0.000000850 -0.000000559 16 6 -0.000000240 0.000000367 -0.000000437 17 6 -0.000000714 0.000000048 -0.000000641 18 6 -0.000000747 -0.000000230 -0.000000471 19 6 -0.000001687 -0.000002062 -0.000000349 20 6 -0.000001017 -0.000000674 -0.000000496 21 6 -0.000001276 -0.000000882 -0.000000612 22 6 -0.000001644 -0.000001260 -0.000000538 23 6 -0.000001618 -0.000001487 -0.000000551 24 6 -0.000001335 -0.000001266 -0.000000600 25 6 -0.000001122 -0.000000827 -0.000000503 26 6 0.000000661 0.000000651 0.000000224 27 6 0.000000694 0.000000566 0.000000286 28 6 0.000001004 0.000000837 0.000000401 29 6 0.000001300 0.000001187 0.000000463 30 6 0.000001291 0.000001250 0.000000421 31 6 0.000000972 0.000000988 0.000000300 32 1 0.000000981 -0.000000827 0.000001405 33 1 0.000001289 0.000000417 0.000000923 34 1 -0.000000136 -0.000000146 -0.000000033 35 1 0.000000317 0.000000897 -0.000000266 36 1 -0.000000837 -0.000000032 -0.000000768 37 1 -0.000001176 -0.000000778 -0.000000609 38 1 -0.000001681 -0.000001515 -0.000000578 39 1 -0.000001375 -0.000001435 -0.000000430 40 1 -0.000000908 -0.000000674 -0.000000432 41 1 0.000000467 0.000000296 0.000000241 42 1 0.000001541 0.000001386 0.000000556 43 1 0.000001520 0.000001515 0.000000459 44 1 0.000000600 0.000000369 0.000000329 45 1 0.000000229 -0.000000144 0.000000307 46 1 -0.000000241 0.000000564 -0.000000574 47 1 -0.000000219 0.000001031 -0.000000835 48 1 0.000000175 0.000001055 -0.000000487 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002261 RMS 0.000000860 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000239 RMS 0.000000027 Search for a local minimum. Step number 135 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 135 DE= 4.55D-13 DEPred=-6.05D-12 R=-7.52D-02 Trust test=-7.52D-02 RLast= 2.64D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 0 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 ITU= -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00173 0.00196 0.00310 0.00371 0.00691 Eigenvalues --- 0.00860 0.01142 0.01376 0.01700 0.01776 Eigenvalues --- 0.01839 0.01878 0.01945 0.02113 0.02127 Eigenvalues --- 0.02183 0.02194 0.02222 0.02231 0.02237 Eigenvalues --- 0.02247 0.02257 0.02267 0.02281 0.02296 Eigenvalues --- 0.02310 0.02319 0.02320 0.02335 0.02404 Eigenvalues --- 0.02503 0.02589 0.02658 0.03770 0.04565 Eigenvalues --- 0.04861 0.05001 0.05392 0.05463 0.05590 Eigenvalues --- 0.05706 0.06019 0.06601 0.06758 0.07133 Eigenvalues --- 0.07617 0.08081 0.08322 0.09526 0.12798 Eigenvalues --- 0.15292 0.15551 0.15887 0.15922 0.15996 Eigenvalues --- 0.16001 0.16001 0.16003 0.16006 0.16021 Eigenvalues --- 0.16031 0.16130 0.16233 0.16700 0.17182 Eigenvalues --- 0.19021 0.19625 0.20968 0.22059 0.22245 Eigenvalues --- 0.22712 0.23006 0.23139 0.23777 0.24111 Eigenvalues --- 0.24488 0.24647 0.24897 0.25001 0.25008 Eigenvalues --- 0.25607 0.25786 0.26023 0.26425 0.27438 Eigenvalues --- 0.29720 0.29863 0.30634 0.30965 0.32535 Eigenvalues --- 0.33769 0.34294 0.34803 0.34988 0.35047 Eigenvalues --- 0.35136 0.35329 0.35526 0.35894 0.35955 Eigenvalues --- 0.35992 0.36022 0.36034 0.36084 0.36179 Eigenvalues --- 0.36504 0.36575 0.36637 0.37341 0.38356 Eigenvalues --- 0.39233 0.41306 0.41933 0.42929 0.43212 Eigenvalues --- 0.43499 0.44250 0.46140 0.46472 0.47200 Eigenvalues --- 0.47266 0.47540 0.48007 0.48353 0.48635 Eigenvalues --- 0.48856 0.50051 0.51082 0.52332 0.52822 Eigenvalues --- 0.53079 0.53695 0.54955 0.56202 0.60955 Eigenvalues --- 0.64658 0.68365 1.29424 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 135 134 133 132 131 130 129 128 127 126 RFO step: Lambda=-1.00564210D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72891031D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002587 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27545 -0.00000 0.00000 -0.00000 -0.00000 3.27545 R2 3.23734 -0.00000 0.00000 0.00000 0.00000 3.23734 R3 2.56532 -0.00000 0.00000 -0.00000 -0.00000 2.56532 R4 2.53478 0.00000 0.00000 0.00000 0.00000 2.53478 R5 2.65006 0.00000 0.00000 0.00000 0.00000 2.65006 R6 1.83392 0.00000 0.00000 0.00000 0.00000 1.83392 R7 2.54775 -0.00000 0.00000 0.00000 0.00000 2.54775 R8 2.54093 0.00000 0.00000 -0.00000 -0.00000 2.54093 R9 2.72097 -0.00000 0.00000 0.00000 0.00000 2.72097 R10 2.49165 0.00000 0.00000 -0.00000 -0.00000 2.49165 R11 2.56303 -0.00000 0.00000 -0.00000 -0.00000 2.56303 R12 2.48691 0.00000 0.00000 0.00000 0.00000 2.48691 R13 2.45779 0.00000 0.00000 0.00000 0.00000 2.45779 R14 2.60049 0.00000 0.00000 -0.00000 -0.00000 2.60049 R15 2.18994 -0.00000 0.00000 -0.00000 -0.00000 2.18994 R16 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R17 2.03596 0.00000 0.00000 0.00000 0.00000 2.03596 R18 2.92436 0.00000 0.00000 -0.00000 -0.00000 2.92436 R19 2.05397 0.00000 0.00000 0.00000 0.00000 2.05397 R20 2.05527 0.00000 0.00000 0.00000 0.00000 2.05527 R21 2.95011 -0.00000 0.00000 0.00000 0.00000 2.95011 R22 2.86655 0.00000 0.00000 -0.00000 -0.00000 2.86655 R23 2.88940 -0.00000 0.00000 -0.00000 -0.00000 2.88940 R24 2.83308 -0.00000 0.00000 -0.00000 -0.00000 2.83308 R25 2.06002 -0.00000 0.00000 -0.00000 -0.00000 2.06002 R26 2.05621 0.00000 0.00000 -0.00000 -0.00000 2.05621 R27 2.05719 -0.00000 0.00000 -0.00000 -0.00000 2.05719 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58350 0.00000 0.00000 -0.00000 -0.00000 2.58350 R30 2.03345 -0.00000 0.00000 0.00000 0.00000 2.03345 R31 2.77062 0.00000 0.00000 -0.00000 -0.00000 2.77062 R32 2.69817 0.00000 0.00000 0.00000 0.00000 2.69818 R33 2.64210 0.00000 0.00000 -0.00000 -0.00000 2.64210 R34 2.64100 0.00000 0.00000 0.00000 0.00000 2.64100 R35 2.61008 0.00000 0.00000 0.00000 0.00000 2.61008 R36 2.04280 -0.00000 0.00000 0.00000 0.00000 2.04280 R37 2.64216 0.00000 0.00000 0.00000 0.00000 2.64216 R38 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R39 2.63992 0.00000 0.00000 0.00000 0.00000 2.63992 R40 2.61246 0.00000 0.00000 0.00000 0.00000 2.61246 R41 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R42 2.04052 0.00000 0.00000 0.00000 0.00000 2.04052 R43 2.62831 0.00000 0.00000 -0.00000 -0.00000 2.62831 R44 2.62607 -0.00000 0.00000 0.00000 0.00000 2.62607 R45 2.61276 0.00000 0.00000 0.00000 0.00000 2.61276 R46 2.03734 0.00000 0.00000 0.00000 0.00000 2.03734 R47 2.61238 0.00000 0.00000 -0.00000 -0.00000 2.61238 R48 2.62243 0.00000 0.00000 0.00000 0.00000 2.62243 R49 2.04018 0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60803 -0.00000 0.00000 -0.00000 -0.00000 2.60803 R51 2.04075 -0.00000 0.00000 0.00000 0.00000 2.04075 A1 1.56128 0.00000 0.00000 0.00000 0.00000 1.56128 A2 1.86094 0.00000 0.00000 0.00000 0.00000 1.86094 A3 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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 0.000026 0.000004 NO Predicted change in Energy=-5.884973D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901140 8.086299 6.690737 2 9 0 -1.728377 11.014370 3.034123 3 9 0 2.309249 9.219960 -0.088448 4 8 0 1.183030 8.321567 4.465794 5 7 0 1.082088 11.276542 4.991515 6 7 0 2.353286 11.065682 5.388076 7 7 0 2.189088 12.999852 4.228913 8 7 0 -0.473189 7.322529 6.508625 9 7 0 3.562747 4.012970 12.045121 10 6 0 2.973027 12.125809 4.907905 11 6 0 1.006446 12.426903 4.299482 12 6 0 0.044178 10.308589 5.234526 13 6 0 0.064051 9.132852 4.228538 14 6 0 -1.251562 8.307411 4.386440 15 6 0 -1.243518 7.077571 3.477986 16 6 0 -1.419505 7.883118 5.814507 17 6 0 -2.169780 7.365914 8.062217 18 6 0 -0.873564 7.026033 7.791394 19 6 0 2.812853 4.525954 11.325761 20 6 0 0.072008 6.389150 8.713279 21 6 0 -0.186703 6.321796 10.085620 22 6 0 0.705747 5.710525 10.944443 23 6 0 1.886735 5.156811 10.440903 24 6 0 2.159031 5.224950 9.072406 25 6 0 1.257256 5.835883 8.221085 26 6 0 0.181203 9.636757 2.802573 27 6 0 1.215638 9.197581 1.983115 28 6 0 1.303593 9.659268 0.682836 29 6 0 0.394446 10.553040 0.148339 30 6 0 -0.638784 11.002659 0.958322 31 6 0 -0.723227 10.538851 2.255417 32 1 0 4.028600 12.277143 5.059670 33 1 0 0.081360 12.794392 3.887264 34 1 0 1.035053 7.887703 5.321173 35 1 0 -2.084292 8.956760 4.115786 36 1 0 -2.728234 7.215799 8.969681 37 1 0 -1.085672 6.764933 10.490650 38 1 0 0.501092 5.664497 12.004137 39 1 0 3.072553 4.797575 8.685227 40 1 0 1.460681 5.884107 7.161720 41 1 0 1.945500 8.504581 2.369609 42 1 0 0.500688 10.889590 -0.871967 43 1 0 -1.373832 11.707980 0.599929 44 1 0 -0.910532 10.826668 5.195701 45 1 0 0.187947 9.910935 6.236566 46 1 0 -0.383964 6.452755 3.711926 47 1 0 -2.151497 6.493583 3.618070 48 1 0 -1.181162 7.376817 2.433267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829058 0.000000 3 F 8.625004 5.410432 0.000000 4 O 4.656840 4.216297 4.776673 0.000000 5 N 5.378765 3.434943 5.616180 3.003073 0.000000 6 N 6.179211 4.712081 5.779355 3.122543 1.348209 7 N 7.490928 4.551505 5.739480 4.791097 2.185591 8 N 2.551755 5.222772 7.406995 2.813235 4.511621 9 N 9.329699 12.578302 13.263013 9.037326 10.424323 10 C 7.348603 5.181655 5.817912 4.227506 2.074583 11 C 6.310956 3.328008 5.588892 4.112496 1.344604 12 C 3.966613 2.912362 5.886401 2.415820 1.439876 13 C 3.993752 2.859988 4.866710 1.402351 2.492778 14 C 2.842496 3.063289 5.791092 2.435926 3.824628 15 C 3.753267 3.991302 5.470963 2.900246 5.032948 16 C 1.733293 4.198890 7.108842 2.963857 4.295417 17 C 1.713126 6.227985 9.483276 5.008878 5.941117 18 C 2.539030 6.266511 8.776988 4.119175 5.452589 19 C 8.173691 11.466193 12.351983 8.007631 9.417466 20 C 3.976254 7.542338 9.512577 4.796846 6.225623 21 C 4.691148 8.609333 10.869259 6.120269 7.218673 22 C 6.062009 9.830000 11.688115 7.001302 8.158402 23 C 6.750511 10.111401 11.294022 6.798001 8.233735 24 C 6.282117 9.224434 9.995195 5.635822 7.378024 25 C 4.969768 7.914247 9.033660 4.504037 6.329422 26 C 5.198324 2.365994 3.613904 2.345141 2.879576 27 C 6.351733 3.615600 2.342618 2.632900 3.659287 28 C 7.499925 4.069113 1.341349 4.014318 4.607532 29 C 7.729727 3.612056 2.345132 4.923592 4.944963 30 C 6.817917 2.344418 3.600646 4.775942 4.393525 31 C 5.516373 1.357507 4.053282 3.665506 3.359998 32 H 8.261044 6.232192 6.229418 4.908823 3.112520 33 H 6.238662 2.677961 5.791920 4.642686 2.127134 34 H 4.172381 4.758486 5.715110 0.970468 3.405160 35 H 2.838189 2.351686 6.086712 3.346845 4.021723 36 H 2.445660 7.117564 10.556638 6.066771 6.843537 37 H 4.413759 8.606427 11.378487 6.623368 7.436013 38 H 6.758145 10.679551 12.733474 8.021949 9.000526 39 H 7.104837 9.676386 9.854821 5.813126 7.718968 40 H 4.908865 7.316198 8.025766 3.645040 5.825073 41 H 6.506691 4.498666 2.585754 2.238046 3.911987 42 H 8.753591 4.499093 2.583111 5.962552 5.904928 43 H 7.248944 2.555797 4.497688 5.740231 5.050120 44 H 3.702334 2.318733 6.393022 3.345339 2.052953 45 H 3.616356 3.891723 6.706949 2.579130 2.052930 46 H 4.228233 4.803665 5.417902 2.552694 5.201497 47 H 3.541184 4.577940 6.408562 3.896053 5.934569 48 H 4.646260 3.727233 4.683929 3.257778 5.184090 6 7 8 9 10 6 N 0.000000 7 N 2.260892 0.000000 8 N 4.822425 6.672091 0.000000 9 N 9.773423 11.989333 7.608860 0.000000 10 C 1.318526 1.356297 6.124557 10.821542 0.000000 11 C 2.202711 1.316015 5.755368 11.718526 2.080451 12 C 2.434902 3.585358 3.287484 9.919645 3.462243 13 C 3.212626 4.412423 2.960522 9.977627 4.228649 14 C 4.648255 5.820816 2.465670 10.013751 5.718325 15 C 5.700042 6.886225 3.136588 10.290178 6.731168 16 C 4.954242 6.458871 1.300605 8.866873 6.173871 17 C 6.426308 8.089203 2.300859 7.743877 7.684709 18 C 5.701514 7.599843 1.376120 6.844969 7.008458 19 C 8.845075 11.070740 6.467126 1.158867 9.948484 20 C 6.175043 8.263954 2.455389 5.378910 7.470344 21 C 7.143033 9.194663 3.725377 4.819617 8.395188 22 C 7.890837 10.021623 4.864661 3.500806 9.095945 23 C 7.788677 10.009672 5.071725 2.586678 8.964432 24 C 6.908413 9.160209 4.231004 3.503762 8.101080 25 C 6.047977 8.253981 2.852556 4.823023 7.313289 26 C 3.666688 4.168508 4.417997 11.335189 4.292095 27 C 4.046950 4.521999 5.181525 11.559978 4.496368 28 C 5.021866 4.951592 6.523581 12.887435 5.169336 29 C 5.617358 5.085147 7.186253 13.940735 5.637034 30 C 5.345950 4.762605 6.661579 13.763202 5.468624 31 C 4.422221 4.293343 5.338260 12.521781 4.818342 32 H 2.093362 2.143891 6.849363 10.830979 1.077111 33 H 3.225295 2.145101 6.092646 12.481349 3.138543 34 H 3.441187 5.353401 2.001064 8.161757 4.678469 35 H 5.075271 5.883975 3.315425 10.918080 6.020531 36 H 7.312410 8.950431 3.339673 7.700188 8.550474 37 H 7.507272 9.423779 4.067257 5.621164 8.739512 38 H 8.739318 10.821777 5.822280 3.478930 9.910374 39 H 7.118828 9.376385 4.866752 3.484937 8.245064 40 H 5.548989 7.730832 2.497088 5.636262 6.806300 41 H 3.979533 4.870710 4.937485 10.789143 4.540050 42 H 6.530794 5.772597 8.255028 14.950427 6.406841 43 H 6.101665 5.247177 7.413233 14.648393 6.134201 44 H 3.278208 3.907052 3.767496 10.646655 4.105195 45 H 2.596549 4.192451 2.685324 8.939496 3.798378 46 H 5.619708 7.053535 2.930187 9.537884 6.699499 47 H 6.658084 7.845084 3.443715 10.479562 7.723107 48 H 5.901775 6.797165 4.136751 11.234228 6.777465 11 12 13 14 15 11 C 0.000000 12 C 2.507492 0.000000 13 C 3.426939 1.547503 0.000000 14 C 4.698550 2.530397 1.561129 0.000000 15 C 5.861104 3.896546 2.548969 1.529006 0.000000 16 C 5.369033 2.891653 2.505608 1.499202 2.477743 17 C 7.061174 4.642928 4.775894 3.903957 4.685753 18 C 6.700543 4.260868 4.244025 3.657666 4.329551 19 C 10.726449 8.843505 8.896629 8.886680 9.195242 20 C 7.537189 5.240658 5.257458 4.914580 5.441767 21 C 8.495605 6.283385 6.501563 6.128396 6.734157 22 C 9.452812 7.360911 7.564885 7.319992 7.836863 23 C 9.557520 7.552628 7.597669 7.512105 7.872104 24 C 8.716500 6.711580 6.566864 6.564449 6.804931 25 C 7.673553 5.513274 5.313585 5.206450 5.503876 26 C 3.272106 2.526763 1.516911 2.515673 3.005901 27 C 3.979678 3.630197 2.524335 3.557450 3.574427 28 C 4.563795 4.767140 3.792832 4.698193 4.578842 29 C 4.595422 5.104092 4.332911 5.070867 5.084128 30 C 3.987305 4.385669 3.832032 4.403618 4.703268 31 C 3.276387 3.084968 2.547517 3.130451 3.707538 32 H 3.119893 4.447628 5.127865 6.640191 7.571823 33 H 1.077384 2.827669 3.677450 4.707319 5.882589 34 H 4.652849 2.617256 1.920181 2.505692 3.040648 35 H 4.650623 2.758516 2.158494 1.090113 2.155236 36 H 7.931847 5.585965 5.826696 4.937436 5.690537 37 H 8.646699 6.439013 6.792861 6.298265 7.021404 38 H 10.263879 8.222164 8.525282 8.251430 8.816784 39 H 9.039369 7.172842 6.907083 7.035374 7.137381 40 H 7.155900 5.029572 4.594397 4.575024 4.723023 41 H 4.471112 3.882940 2.718491 3.785194 3.665337 42 H 5.418764 6.151034 5.412202 6.114644 6.041178 43 H 4.457496 5.044655 4.676066 5.090824 5.453520 44 H 2.653067 1.086915 2.180419 2.667932 4.137288 45 H 3.279074 1.087603 2.157068 2.840149 4.205569 46 H 6.161891 4.167622 2.765958 2.155793 1.088097 47 H 6.755827 4.689156 3.499580 2.165697 1.088619 48 H 5.811347 4.236012 2.803071 2.164681 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.425410 0.000000 18 C 2.222774 1.367128 0.000000 19 C 7.717339 6.598691 5.686108 0.000000 20 C 3.586004 2.530526 1.466151 4.220047 0.000000 21 C 4.711680 3.019426 2.496237 3.709493 1.398137 22 C 5.962641 4.395019 3.763841 2.447144 2.416661 23 C 6.306149 5.195536 4.258303 1.427813 2.792236 24 C 5.521384 4.933843 3.752536 2.448201 2.416609 25 C 4.140994 3.756435 2.478202 3.711444 1.397559 26 C 3.835266 6.192552 5.728590 10.280595 6.745021 27 C 4.832324 7.195244 6.543431 10.566941 7.381753 28 C 6.074867 8.472252 7.887048 11.912206 8.757767 29 C 6.521071 8.908563 8.512574 12.927074 9.528911 30 C 5.824397 8.126204 7.909459 12.702178 9.051467 31 C 4.494980 6.773401 6.558165 11.442463 7.717279 32 H 7.039821 8.459041 7.685551 10.041060 7.979470 33 H 5.485205 7.208761 7.030510 11.452483 8.019827 34 H 2.503648 4.249299 3.238408 7.107532 3.831383 35 H 2.116673 4.255869 4.324773 9.777414 5.690272 36 H 3.480404 1.076056 2.205487 6.594697 2.930946 37 H 4.819553 2.726491 2.720138 4.572630 2.154179 38 H 6.849999 5.056393 4.635802 2.664717 3.396907 39 H 6.159561 5.870823 4.619178 2.667142 3.396641 40 H 3.755862 4.023294 2.673796 4.583906 2.142620 41 H 4.855595 7.116030 6.287208 9.838417 6.944579 42 H 7.578585 9.968317 9.584856 13.950862 10.597861 43 H 6.467108 8.670226 8.595817 13.570310 9.808509 44 H 3.050649 4.666845 4.602588 9.546740 5.747200 45 H 2.621846 3.920333 3.444845 7.860539 4.307031 46 H 2.745748 4.790410 4.148544 8.479546 5.022498 47 H 2.700177 4.528988 4.396959 9.376825 5.560219 48 H 3.427234 5.715117 5.378400 10.156576 6.479542 21 22 23 24 25 21 C 0.000000 22 C 1.381194 0.000000 23 C 2.404696 1.398172 0.000000 24 C 2.780673 2.419161 1.396987 0.000000 25 C 2.407824 2.781466 2.405197 1.382456 0.000000 26 C 8.010436 9.054308 9.017918 7.917490 6.705580 27 C 8.711331 9.629379 9.397467 8.181066 7.086256 28 C 10.088213 11.011383 10.762530 9.527845 8.452551 29 C 10.816224 11.836500 11.716787 10.542357 9.389635 30 C 10.267542 11.381435 11.422414 10.346403 9.112534 31 C 8.909741 10.042603 10.138069 9.111328 7.850441 32 H 8.859747 9.422971 9.178474 8.326510 7.691862 33 H 8.965822 10.018723 10.224589 9.407383 8.281641 34 H 5.161851 6.039016 5.864705 4.735539 3.559330 35 H 6.795793 8.059337 8.379486 7.516667 6.144860 36 H 2.916151 4.237659 5.263256 5.278199 4.283537 37 H 1.081002 2.127648 3.379902 3.861485 3.391662 38 H 2.141451 1.080256 2.149756 3.396617 3.861688 39 H 3.860971 3.396955 2.148863 1.080315 2.142152 40 H 3.384470 3.861224 3.385783 2.138435 1.079798 41 H 8.297449 9.103380 8.738239 7.465190 6.468030 42 H 11.891423 12.903190 12.758014 11.564117 10.430530 43 H 10.972629 12.136848 12.263519 11.238046 9.974276 44 H 6.687982 7.863543 8.214873 7.471968 6.225768 45 H 5.276125 6.330535 6.569934 5.821135 4.657015 46 H 6.378090 7.351712 7.219050 6.058802 4.838042 47 H 6.761591 7.902706 8.040232 7.066814 5.765406 48 H 7.788486 8.875644 8.857914 7.737285 6.466776 26 27 28 29 30 26 C 0.000000 27 C 1.390842 0.000000 28 C 2.398655 1.382612 0.000000 29 C 2.816027 2.424465 1.382412 0.000000 30 C 2.437074 2.783414 2.377692 1.387731 0.000000 31 C 1.389658 2.373258 2.711950 2.385199 1.380110 32 H 5.183492 5.182822 5.782353 6.348290 6.342700 33 H 3.340237 4.224857 4.646634 4.370497 3.508221 34 H 3.183017 3.590407 4.972396 5.854282 5.615973 35 H 2.705437 3.936473 4.874056 4.942964 4.030480 36 H 7.235958 8.264000 9.534042 9.935009 9.104284 37 H 8.304148 9.142864 10.501380 11.113231 10.441423 38 H 10.027460 10.649607 12.032209 12.824554 12.320930 39 H 8.147589 8.229611 9.529089 10.638426 10.582162 40 H 5.892504 6.152813 7.500163 8.492544 8.312008 41 H 2.140567 1.078112 2.142557 3.396468 3.861432 42 H 3.895370 3.394929 2.139103 1.079619 2.158967 43 H 3.399962 3.862728 3.372343 2.159775 1.079916 44 H 2.887011 4.182730 5.160534 5.220508 4.249729 45 H 3.444928 4.433607 5.670266 6.125476 5.453000 46 H 3.359197 3.616847 4.722813 5.487933 5.324368 47 H 3.998257 4.617606 5.529448 5.916084 5.449250 48 H 2.664536 3.043431 3.800999 4.218036 3.951755 31 32 33 34 35 31 C 0.000000 32 H 5.784925 0.000000 33 H 2.897887 4.150035 0.000000 34 H 4.418031 5.319483 5.200118 0.000000 35 H 2.795797 7.020207 4.412446 3.510863 0.000000 36 H 7.755261 9.303774 8.052669 5.284449 5.196721 37 H 9.066029 9.275548 9.017818 5.699261 6.814708 38 H 10.967945 10.217437 10.811808 7.063268 8.930246 39 H 9.418739 8.366757 9.793710 5.001715 8.048085 40 H 7.106892 7.203037 7.770240 2.753755 5.593367 41 H 3.357589 5.080154 4.917395 3.149791 4.415068 42 H 3.376613 7.039587 5.143382 6.903033 5.941013 43 H 2.128565 7.028479 3.755588 6.533559 4.520532 44 H 2.960268 5.149506 2.562771 3.526835 2.457739 45 H 4.132077 4.662042 3.720874 2.376763 3.251343 46 H 4.351172 7.430386 6.361103 2.581155 3.053565 47 H 4.501218 8.586115 6.690164 3.872755 2.513857 48 H 3.199968 7.619239 5.749624 3.675950 2.478454 36 37 38 39 40 36 H 0.000000 37 H 2.283558 0.000000 38 H 4.694997 2.453451 0.000000 39 H 6.291093 4.941750 4.287088 0.000000 40 H 4.752803 4.282704 4.941462 2.469768 0.000000 41 H 8.189366 8.841137 10.147735 7.409398 5.483271 42 H 10.990028 12.191735 13.895886 11.621837 9.514020 43 H 9.595147 11.060882 13.042047 11.528056 9.220036 44 H 5.530402 6.675691 8.659994 8.024445 5.823813 45 H 4.820559 5.442120 7.169042 6.361080 4.323322 46 H 5.807050 6.822093 8.376481 6.278603 3.953119 47 H 5.430834 6.960027 8.834575 7.472832 5.096739 48 H 6.718933 8.081147 9.867297 7.989592 5.618343 41 42 43 44 45 41 H 0.000000 42 H 4.275929 0.000000 43 H 4.940800 2.519933 0.000000 44 H 4.640669 6.229935 4.702391 0.000000 45 H 4.474392 7.182396 6.118840 1.768791 0.000000 46 H 3.382042 6.440512 6.187225 4.648653 4.319711 47 H 4.731612 6.820513 6.074856 4.775409 4.899777 48 H 3.324443 5.108108 4.707146 4.427838 4.770880 46 47 48 46 H 0.000000 47 H 1.770494 0.000000 48 H 1.767592 1.767883 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393427 0.0703517 0.0656439 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.7057436545 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.6659211000 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65150.chk" B after Tr= 0.000013 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= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 3.62D-15 for 3563 3314. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2064 293. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54787844 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 -0.000000389 0.000000562 -0.000000629 2 9 0.000000964 0.000001074 0.000000258 3 9 0.000000978 0.000000772 0.000000477 4 8 0.000000063 0.000000050 0.000000069 5 7 0.000000883 -0.000000182 0.000000707 6 7 0.000000525 -0.000000426 0.000000901 7 7 0.000001260 -0.000000122 0.000001274 8 7 -0.000000496 -0.000000050 -0.000000265 9 7 -0.000002099 -0.000002320 -0.000000518 10 6 0.000000992 -0.000000614 0.000001215 11 6 0.000001137 0.000000155 0.000000987 12 6 0.000000469 0.000000193 0.000000391 13 6 0.000000380 0.000000235 0.000000097 14 6 0.000000089 0.000000650 -0.000000280 15 6 -0.000000054 0.000000806 -0.000000610 16 6 -0.000000133 0.000000337 -0.000000364 17 6 -0.000000586 -0.000000019 -0.000000640 18 6 -0.000000635 -0.000000208 -0.000000619 19 6 -0.000001897 -0.000001850 -0.000000543 20 6 -0.000001024 -0.000000659 -0.000000571 21 6 -0.000001219 -0.000000941 -0.000000589 22 6 -0.000001529 -0.000001344 -0.000000573 23 6 -0.000001592 -0.000001522 -0.000000593 24 6 -0.000001355 -0.000001256 -0.000000434 25 6 -0.000001108 -0.000000814 -0.000000433 26 6 0.000000656 0.000000650 0.000000245 27 6 0.000000680 0.000000587 0.000000269 28 6 0.000001057 0.000000807 0.000000396 29 6 0.000001283 0.000001184 0.000000482 30 6 0.000001300 0.000001270 0.000000375 31 6 0.000001021 0.000000950 0.000000305 32 1 0.000000997 -0.000000816 0.000001394 33 1 0.000001290 0.000000393 0.000000931 34 1 -0.000000136 -0.000000151 -0.000000028 35 1 0.000000306 0.000000915 -0.000000272 36 1 -0.000000888 -0.000000019 -0.000000758 37 1 -0.000001204 -0.000000809 -0.000000597 38 1 -0.000001702 -0.000001527 -0.000000625 39 1 -0.000001414 -0.000001386 -0.000000424 40 1 -0.000000896 -0.000000661 -0.000000390 41 1 0.000000454 0.000000293 0.000000230 42 1 0.000001536 0.000001387 0.000000557 43 1 0.000001522 0.000001519 0.000000454 44 1 0.000000610 0.000000370 0.000000342 45 1 0.000000220 -0.000000136 0.000000273 46 1 -0.000000247 0.000000582 -0.000000568 47 1 -0.000000220 0.000001024 -0.000000829 48 1 0.000000152 0.000001067 -0.000000480 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002320 RMS 0.000000860 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000131 RMS 0.000000029 Search for a local minimum. Step number 136 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 136 DE= 1.14D-11 DEPred=-5.88D-12 R=-1.93D+00 Trust test=-1.93D+00 RLast= 7.32D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 0 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 ITU= 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00173 0.00196 0.00310 0.00371 0.00691 Eigenvalues --- 0.00860 0.01142 0.01376 0.01700 0.01776 Eigenvalues --- 0.01839 0.01878 0.01945 0.02113 0.02127 Eigenvalues --- 0.02183 0.02194 0.02222 0.02231 0.02237 Eigenvalues --- 0.02247 0.02257 0.02267 0.02281 0.02296 Eigenvalues --- 0.02310 0.02319 0.02320 0.02335 0.02404 Eigenvalues --- 0.02503 0.02589 0.02658 0.03770 0.04565 Eigenvalues --- 0.04861 0.05001 0.05392 0.05463 0.05590 Eigenvalues --- 0.05706 0.06019 0.06601 0.06758 0.07133 Eigenvalues --- 0.07617 0.08081 0.08322 0.09526 0.12798 Eigenvalues --- 0.15292 0.15551 0.15887 0.15922 0.15996 Eigenvalues --- 0.16001 0.16001 0.16003 0.16006 0.16021 Eigenvalues --- 0.16031 0.16130 0.16233 0.16700 0.17182 Eigenvalues --- 0.19021 0.19625 0.20968 0.22059 0.22245 Eigenvalues --- 0.22712 0.23006 0.23139 0.23777 0.24111 Eigenvalues --- 0.24488 0.24647 0.24897 0.25001 0.25008 Eigenvalues --- 0.25607 0.25786 0.26023 0.26425 0.27438 Eigenvalues --- 0.29720 0.29863 0.30634 0.30965 0.32535 Eigenvalues --- 0.33769 0.34294 0.34803 0.34988 0.35047 Eigenvalues --- 0.35136 0.35329 0.35526 0.35894 0.35955 Eigenvalues --- 0.35992 0.36022 0.36034 0.36084 0.36179 Eigenvalues --- 0.36504 0.36575 0.36637 0.37341 0.38356 Eigenvalues --- 0.39233 0.41306 0.41933 0.42929 0.43212 Eigenvalues --- 0.43499 0.44250 0.46140 0.46472 0.47200 Eigenvalues --- 0.47266 0.47540 0.48007 0.48353 0.48635 Eigenvalues --- 0.48856 0.50051 0.51082 0.52332 0.52822 Eigenvalues --- 0.53079 0.53695 0.54955 0.56202 0.60955 Eigenvalues --- 0.64658 0.68365 1.29424 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 136 135 134 133 132 131 130 129 128 127 RFO step: Lambda=-2.13351595D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72891032D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004440 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27545 0.00000 0.00000 0.00000 0.00000 3.27545 R2 3.23734 0.00000 0.00000 -0.00000 -0.00000 3.23734 R3 2.56532 0.00000 0.00000 0.00000 0.00000 2.56532 R4 2.53478 -0.00000 0.00000 -0.00000 -0.00000 2.53478 R5 2.65006 -0.00000 0.00000 -0.00000 -0.00000 2.65006 R6 1.83392 0.00000 0.00000 0.00000 0.00000 1.83392 R7 2.54775 -0.00000 0.00000 -0.00000 -0.00000 2.54774 R8 2.54093 0.00000 0.00000 0.00000 0.00000 2.54093 R9 2.72097 -0.00000 0.00000 -0.00000 -0.00000 2.72097 R10 2.49165 -0.00000 0.00000 0.00000 0.00000 2.49165 R11 2.56303 0.00000 0.00000 0.00000 0.00000 2.56303 R12 2.48691 -0.00000 0.00000 -0.00000 -0.00000 2.48691 R13 2.45779 0.00000 0.00000 -0.00000 -0.00000 2.45779 R14 2.60049 -0.00000 0.00000 0.00000 0.00000 2.60049 R15 2.18994 0.00000 0.00000 0.00000 0.00000 2.18994 R16 2.03545 0.00000 0.00000 -0.00000 -0.00000 2.03545 R17 2.03596 -0.00000 0.00000 -0.00000 -0.00000 2.03596 R18 2.92436 0.00000 0.00000 0.00000 0.00000 2.92436 R19 2.05397 -0.00000 0.00000 -0.00000 -0.00000 2.05397 R20 2.05527 -0.00000 0.00000 -0.00000 -0.00000 2.05527 R21 2.95011 -0.00000 0.00000 -0.00000 -0.00000 2.95011 R22 2.86655 0.00000 0.00000 0.00000 0.00000 2.86655 R23 2.88940 0.00000 0.00000 0.00000 0.00000 2.88940 R24 2.83308 0.00000 0.00000 0.00000 0.00000 2.83308 R25 2.06002 0.00000 0.00000 0.00000 0.00000 2.06002 R26 2.05621 -0.00000 0.00000 0.00000 0.00000 2.05621 R27 2.05719 0.00000 0.00000 0.00000 0.00000 2.05719 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58350 -0.00000 0.00000 0.00000 0.00000 2.58350 R30 2.03345 0.00000 0.00000 -0.00000 -0.00000 2.03345 R31 2.77062 -0.00000 0.00000 0.00000 0.00000 2.77062 R32 2.69818 -0.00000 0.00000 -0.00000 -0.00000 2.69818 R33 2.64210 -0.00000 0.00000 0.00000 0.00000 2.64210 R34 2.64100 -0.00000 0.00000 -0.00000 -0.00000 2.64100 R35 2.61008 -0.00000 0.00000 -0.00000 -0.00000 2.61008 R36 2.04280 0.00000 0.00000 -0.00000 -0.00000 2.04280 R37 2.64216 -0.00000 0.00000 0.00000 0.00000 2.64216 R38 2.04139 -0.00000 0.00000 0.00000 0.00000 2.04139 R39 2.63992 -0.00000 0.00000 -0.00000 -0.00000 2.63992 R40 2.61246 -0.00000 0.00000 0.00000 0.00000 2.61246 R41 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R42 2.04052 -0.00000 0.00000 -0.00000 -0.00000 2.04052 R43 2.62831 0.00000 0.00000 0.00000 0.00000 2.62831 R44 2.62607 -0.00000 0.00000 -0.00000 -0.00000 2.62607 R45 2.61276 -0.00000 0.00000 -0.00000 -0.00000 2.61276 R46 2.03734 -0.00000 0.00000 0.00000 0.00000 2.03734 R47 2.61238 0.00000 0.00000 0.00000 0.00000 2.61238 R48 2.62243 -0.00000 0.00000 -0.00000 -0.00000 2.62243 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60803 0.00000 0.00000 0.00000 0.00000 2.60803 R51 2.04075 0.00000 0.00000 -0.00000 -0.00000 2.04075 A1 1.56128 -0.00000 0.00000 -0.00000 -0.00000 1.56128 A2 1.86094 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 -0.01415 D103 -0.00351 -0.00000 0.00000 0.00000 0.00000 -0.00351 D104 3.13152 0.00000 0.00000 0.00000 0.00000 3.13152 D105 0.03077 0.00000 0.00000 0.00000 0.00000 0.03077 D106 -3.13430 0.00000 0.00000 0.00000 0.00000 -3.13430 D107 -3.11498 0.00000 0.00000 -0.00000 -0.00000 -3.11498 D108 0.00313 0.00000 0.00000 -0.00000 -0.00000 0.00313 D109 -3.14026 0.00000 0.00000 0.00000 0.00000 -3.14026 D110 -0.00066 0.00000 0.00000 -0.00000 -0.00000 -0.00066 D111 0.00795 -0.00000 0.00000 -0.00000 -0.00000 0.00795 D112 -3.13564 -0.00000 0.00000 -0.00000 -0.00000 -3.13564 D113 -3.13826 -0.00000 0.00000 -0.00000 -0.00000 -3.13826 D114 -0.00363 -0.00000 0.00000 -0.00000 -0.00000 -0.00363 D115 0.00534 0.00000 0.00000 0.00000 0.00000 0.00534 D116 3.13996 0.00000 0.00000 0.00000 0.00000 3.13996 D117 -0.00564 -0.00000 0.00000 -0.00000 -0.00000 -0.00564 D118 3.13151 -0.00000 0.00000 0.00000 0.00000 3.13151 D119 -3.14016 -0.00000 0.00000 -0.00000 -0.00000 -3.14016 D120 -0.00302 -0.00000 0.00000 0.00000 0.00000 -0.00302 D121 3.11986 0.00000 0.00000 0.00000 0.00000 3.11986 D122 0.00151 0.00000 0.00000 0.00000 0.00000 0.00151 D123 -0.01739 -0.00000 0.00000 0.00000 0.00000 -0.01739 D124 -3.13574 -0.00000 0.00000 -0.00000 -0.00000 -3.13574 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000279 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-1.710873D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901155 8.086277 6.690733 2 9 0 -1.728366 11.014387 3.034131 3 9 0 2.309227 9.219935 -0.088459 4 8 0 1.183021 8.321556 4.465789 5 7 0 1.082110 11.276530 4.991511 6 7 0 2.353307 11.065659 5.388068 7 7 0 2.189123 12.999832 4.228908 8 7 0 -0.473192 7.322542 6.508631 9 7 0 3.562764 4.013008 12.045128 10 6 0 2.973056 12.125779 4.907895 11 6 0 1.006475 12.426893 4.299481 12 6 0 0.044191 10.308588 5.234527 13 6 0 0.064048 9.132850 4.228537 14 6 0 -1.251571 8.307421 4.386445 15 6 0 -1.243545 7.077585 3.477986 16 6 0 -1.419511 7.883123 5.814511 17 6 0 -2.169794 7.365890 8.062211 18 6 0 -0.873571 7.026029 7.791395 19 6 0 2.812866 4.525985 11.325768 20 6 0 0.072004 6.389153 8.713281 21 6 0 -0.186743 6.321730 10.085612 22 6 0 0.705712 5.710468 10.944436 23 6 0 1.886743 5.156831 10.440908 24 6 0 2.159073 5.225038 9.072422 25 6 0 1.257292 5.835961 8.221099 26 6 0 0.181199 9.636754 2.802572 27 6 0 1.215626 9.197568 1.983109 28 6 0 1.303578 9.659254 0.682830 29 6 0 0.394439 10.553035 0.148337 30 6 0 -0.638783 11.002665 0.958325 31 6 0 -0.723225 10.538858 2.255421 32 1 0 4.028631 12.277104 5.059657 33 1 0 0.081391 12.794391 3.887267 34 1 0 1.035046 7.887697 5.321171 35 1 0 -2.084296 8.956780 4.115798 36 1 0 -2.728252 7.215765 8.969671 37 1 0 -1.085746 6.764803 10.490636 38 1 0 0.501029 5.664387 12.004122 39 1 0 3.072627 4.797723 8.685251 40 1 0 1.460746 5.884235 7.161742 41 1 0 1.945482 8.504560 2.369599 42 1 0 0.500679 10.889584 -0.871969 43 1 0 -1.373826 11.707993 0.599935 44 1 0 -0.910514 10.826676 5.195704 45 1 0 0.187960 9.910933 6.236565 46 1 0 -0.383990 6.452765 3.711911 47 1 0 -2.151524 6.493601 3.618080 48 1 0 -1.181202 7.376835 2.433268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829079 0.000000 3 F 8.625004 5.410432 0.000000 4 O 4.656847 4.216297 4.776672 0.000000 5 N 5.378798 3.434942 5.616181 3.003072 0.000000 6 N 6.179241 4.712080 5.779358 3.122542 1.348208 7 N 7.490963 4.551505 5.739486 4.791098 2.185591 8 N 2.551755 5.222771 7.406993 2.813232 4.511612 9 N 9.329701 12.578293 13.263008 9.037320 10.424295 10 C 7.348636 5.181656 5.817917 4.227505 2.074583 11 C 6.310991 3.328009 5.588896 4.112496 1.344605 12 C 3.966644 2.912362 5.886402 2.415821 1.439876 13 C 3.993764 2.859989 4.866710 1.402351 2.492778 14 C 2.842494 3.063291 5.791091 2.435926 3.824628 15 C 3.753248 3.991299 5.470958 2.900248 5.032948 16 C 1.733293 4.198895 7.108840 2.963857 4.295421 17 C 1.713126 6.228000 9.483277 5.008884 5.941143 18 C 2.539031 6.266517 8.776988 4.119177 5.452596 19 C 8.173694 11.466185 12.351979 8.007625 9.417441 20 C 3.976255 7.542339 9.512577 4.796846 6.225620 21 C 4.691147 8.609357 10.869277 6.120291 7.218719 22 C 6.062009 9.830016 11.688130 7.001319 8.158434 23 C 6.750513 10.111395 11.294019 6.797996 8.233716 24 C 6.282120 9.224408 9.995173 5.635793 7.377956 25 C 4.969771 7.914221 9.033638 4.504005 6.329354 26 C 5.198334 2.365994 3.613904 2.345140 2.879576 27 C 6.351737 3.615600 2.342618 2.632899 3.659288 28 C 7.499929 4.069114 1.341349 4.014318 4.607533 29 C 7.729733 3.612056 2.345132 4.923592 4.944964 30 C 6.817928 2.344418 3.600646 4.775942 4.393525 31 C 5.516387 1.357507 4.053282 3.665506 3.359997 32 H 8.261076 6.232192 6.229424 4.908822 3.112520 33 H 6.238697 2.677961 5.791924 4.642686 2.127133 34 H 4.172387 4.758486 5.715111 0.970468 3.405155 35 H 2.838189 2.351688 6.086713 3.346844 4.021721 36 H 2.445659 7.117580 10.556638 6.066778 6.843569 37 H 4.413759 8.606474 11.378522 6.623411 7.436105 38 H 6.758144 10.679581 12.733500 8.021978 9.000585 39 H 7.104840 9.676342 9.854782 5.813077 7.718861 40 H 4.908871 7.316151 8.025723 3.644973 5.824956 41 H 6.506692 4.498666 2.585754 2.238045 3.911988 42 H 8.753597 4.499093 2.583111 5.962552 5.904929 43 H 7.248957 2.555797 4.497688 5.740231 5.050120 44 H 3.702371 2.318732 6.393022 3.345340 2.052953 45 H 3.616388 3.891722 6.706951 2.579131 2.052930 46 H 4.228221 4.803658 5.417884 2.552692 5.201494 47 H 3.541152 4.577944 6.408559 3.896052 5.934569 48 H 4.646241 3.727225 4.683932 3.257789 5.184092 6 7 8 9 10 6 N 0.000000 7 N 2.260892 0.000000 8 N 4.822414 6.672082 0.000000 9 N 9.773389 11.989295 7.608861 0.000000 10 C 1.318526 1.356297 6.124547 10.821502 0.000000 11 C 2.202711 1.316014 5.755359 11.718495 2.080451 12 C 2.434902 3.585358 3.287476 9.919626 3.462243 13 C 3.212626 4.412424 2.960519 9.977620 4.228650 14 C 4.648254 5.820817 2.465671 10.013753 5.718325 15 C 5.700043 6.886225 3.136600 10.290198 6.731169 16 C 4.954244 6.458876 1.300605 8.866873 6.173875 17 C 6.426334 8.089231 2.300858 7.743879 7.684736 18 C 5.701520 7.599851 1.376120 6.844970 7.008464 19 C 8.845044 11.070707 6.467126 1.158867 9.948448 20 C 6.175038 8.263950 2.455389 5.378910 7.470338 21 C 7.143083 9.194714 3.725382 4.819617 8.395241 22 C 7.890872 10.021659 4.864665 3.500805 9.095982 23 C 7.788653 10.009647 5.071725 2.586678 8.964404 24 C 6.908331 9.160128 4.231000 3.503762 8.100992 25 C 6.047897 8.253905 2.852551 4.823023 7.313207 26 C 3.666689 4.168511 4.417995 11.335182 4.292097 27 C 4.046952 4.522004 5.181522 11.559972 4.496371 28 C 5.021869 4.951598 6.523580 12.887429 5.169340 29 C 5.617360 5.085152 7.186252 13.940728 5.637037 30 C 5.345951 4.762609 6.661578 13.763194 5.468626 31 C 4.422222 4.293345 5.338258 12.521773 4.818344 32 H 2.093362 2.143891 6.849352 10.830934 1.077111 33 H 3.225294 2.145101 6.092639 12.481320 3.138543 34 H 3.441181 5.353396 2.001061 8.161751 4.678464 35 H 5.075270 5.883976 3.315424 10.918079 6.020531 36 H 7.312442 8.950466 3.339673 7.700194 8.550508 37 H 7.507373 9.423884 4.067267 5.621163 8.739619 38 H 8.739385 10.821846 5.822285 3.478930 9.910446 39 H 7.118698 9.376255 4.866746 3.484938 8.244922 40 H 5.548850 7.730703 2.497078 5.636261 6.806158 41 H 3.979535 4.870715 4.937483 10.789138 4.540054 42 H 6.530796 5.772603 8.255027 14.950421 6.406845 43 H 6.101666 5.247180 7.413232 14.648384 6.134203 44 H 3.278208 3.907051 3.767491 10.646638 4.105194 45 H 2.596549 4.192450 2.685314 8.939476 3.798378 46 H 5.619705 7.053530 2.930206 9.537913 6.699495 47 H 6.658083 7.845086 3.443723 10.479579 7.723107 48 H 5.901781 6.797169 4.136764 11.234252 6.777471 11 12 13 14 15 11 C 0.000000 12 C 2.507492 0.000000 13 C 3.426940 1.547503 0.000000 14 C 4.698551 2.530397 1.561129 0.000000 15 C 5.861104 3.896547 2.548969 1.529006 0.000000 16 C 5.369038 2.891658 2.505609 1.499202 2.477743 17 C 7.061202 4.642952 4.775904 3.903956 4.685742 18 C 6.700550 4.260875 4.244029 3.657668 4.329554 19 C 10.726421 8.843488 8.896622 8.886682 9.195261 20 C 7.537186 5.240656 5.257458 4.914582 5.441776 21 C 8.495652 6.283422 6.501586 6.128404 6.734157 22 C 9.452844 7.360936 7.564901 7.319998 7.836867 23 C 9.557499 7.552615 7.597663 7.512107 7.872120 24 C 8.716430 6.711530 6.566836 6.564446 6.804958 25 C 7.673486 5.513223 5.313555 5.206447 5.503903 26 C 3.272108 2.526763 1.516911 2.515673 3.005898 27 C 3.979681 3.630198 2.524335 3.557449 3.574423 28 C 4.563799 4.767141 3.792832 4.698192 4.578837 29 C 4.595425 5.104092 4.332911 5.070867 5.084123 30 C 3.987308 4.385669 3.832032 4.403618 4.703263 31 C 3.276389 3.084967 2.547518 3.130451 3.707534 32 H 3.119893 4.447628 5.127866 6.640191 7.571824 33 H 1.077384 2.827669 3.677451 4.707320 5.882588 34 H 4.652845 2.617253 1.920180 2.505693 3.040656 35 H 4.650623 2.758513 2.158494 1.090114 2.155236 36 H 7.931880 5.585992 5.826706 4.937435 5.690524 37 H 8.646795 6.439088 6.792905 6.298279 7.021396 38 H 10.263940 8.222209 8.525310 8.251439 8.816783 39 H 9.039259 7.172765 6.907037 7.035368 7.137417 40 H 7.155786 5.029482 4.594339 4.575016 4.723064 41 H 4.471116 3.882941 2.718491 3.785192 3.665333 42 H 5.418768 6.151035 5.412202 6.114644 6.041172 43 H 4.457498 5.044655 4.676066 5.090824 5.453515 44 H 2.653066 1.086915 2.180420 2.667933 4.137288 45 H 3.279073 1.087603 2.157068 2.840149 4.205571 46 H 6.161886 4.167621 2.765954 2.155793 1.088097 47 H 6.755829 4.689157 3.499580 2.165697 1.088619 48 H 5.811348 4.236014 2.803076 2.164681 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.425409 0.000000 18 C 2.222775 1.367128 0.000000 19 C 7.717340 6.598694 5.686109 0.000000 20 C 3.586005 2.530527 1.466151 4.220048 0.000000 21 C 4.711684 3.019422 2.496238 3.709493 1.398137 22 C 5.962644 4.395017 3.763842 2.447143 2.416661 23 C 6.306149 5.195539 4.258304 1.427813 2.792237 24 C 5.521382 4.933848 3.752537 2.448201 2.416610 25 C 4.140992 3.756441 2.478202 3.711444 1.397559 26 C 3.835267 6.192559 5.728593 10.280588 6.745022 27 C 4.832324 7.195248 6.543432 10.566936 7.381753 28 C 6.074867 8.472255 7.887049 11.912201 8.757767 29 C 6.521072 8.908568 8.512576 12.927068 9.528911 30 C 5.824399 8.126212 7.909463 12.702171 9.051467 31 C 4.494983 6.773412 6.558169 11.442455 7.717279 32 H 7.039824 8.459068 7.685556 10.041020 7.979464 33 H 5.485210 7.208788 7.030517 11.452458 8.019824 34 H 2.503648 4.249304 3.238410 7.107527 3.831383 35 H 2.116673 4.255868 4.324773 9.777413 5.690271 36 H 3.480403 1.076056 2.205488 6.594703 2.930949 37 H 4.819562 2.726483 2.720140 4.572628 2.154179 38 H 6.850003 5.056389 4.635803 2.664717 3.396908 39 H 6.159556 5.870829 4.619178 2.667142 3.396641 40 H 3.755857 4.023303 2.673798 4.583905 2.142620 41 H 4.855593 7.116031 6.287208 9.838413 6.944578 42 H 7.578586 9.968321 9.584858 13.950856 10.597861 43 H 6.467111 8.670236 8.595821 13.570303 9.808510 44 H 3.050656 4.666872 4.602597 9.546725 5.747200 45 H 2.621851 3.920361 3.444853 7.860520 4.307029 46 H 2.745752 4.790407 4.148555 8.479574 5.022517 47 H 2.700172 4.528965 4.396953 9.376840 5.560221 48 H 3.427233 5.715106 5.378404 10.156598 6.479553 21 22 23 24 25 21 C 0.000000 22 C 1.381194 0.000000 23 C 2.404696 1.398172 0.000000 24 C 2.780672 2.419160 1.396986 0.000000 25 C 2.407823 2.781465 2.405197 1.382456 0.000000 26 C 8.010458 9.054324 9.017913 7.917464 6.705553 27 C 8.711351 9.629395 9.397463 8.181041 7.086230 28 C 10.088232 11.011399 10.762526 9.527822 8.452527 29 C 10.816245 11.836516 11.716783 10.542333 9.389612 30 C 10.267564 11.381451 11.422409 10.346378 9.112510 31 C 8.909763 10.042619 10.138064 9.111302 7.850415 32 H 8.859802 9.423011 9.178444 8.326413 7.691773 33 H 8.965864 10.018752 10.224570 9.407322 8.281582 34 H 5.161872 6.039031 5.864701 4.735512 3.559298 35 H 6.795798 8.059341 8.379485 7.516661 6.144853 36 H 2.916144 4.237656 5.263262 5.278210 4.283548 37 H 1.081002 2.127647 3.379901 3.861484 3.391662 38 H 2.141451 1.080256 2.149756 3.396617 3.861687 39 H 3.860971 3.396955 2.148863 1.080315 2.142152 40 H 3.384470 3.861223 3.385782 2.138434 1.079797 41 H 8.297468 9.103395 8.738235 7.465166 6.468004 42 H 11.891443 12.903206 12.758010 11.564094 10.430507 43 H 10.972651 12.136865 12.263514 11.238021 9.974251 44 H 6.688018 7.863568 8.214861 7.471924 6.225724 45 H 5.276167 6.330562 6.569919 5.821080 4.656957 46 H 6.378098 7.351725 7.219076 6.058841 4.838081 47 H 6.761573 7.902695 8.040244 7.066848 5.765441 48 H 7.788490 8.875653 8.857935 7.737315 6.466803 26 27 28 29 30 26 C 0.000000 27 C 1.390843 0.000000 28 C 2.398656 1.382612 0.000000 29 C 2.816027 2.424465 1.382412 0.000000 30 C 2.437074 2.783414 2.377692 1.387731 0.000000 31 C 1.389658 2.373258 2.711950 2.385199 1.380110 32 H 5.183494 5.182826 5.782357 6.348294 6.342702 33 H 3.340239 4.224860 4.646638 4.370500 3.508223 34 H 3.183017 3.590407 4.972397 5.854282 5.615973 35 H 2.705438 3.936474 4.874057 4.942966 4.030483 36 H 7.235966 8.264004 9.534046 9.935014 9.104293 37 H 8.304190 9.142903 10.501418 11.113271 10.441466 38 H 10.027488 10.649634 12.032236 12.824581 12.320958 39 H 8.147545 8.229568 9.529048 10.638384 10.582120 40 H 5.892453 6.152763 7.500118 8.492500 8.311963 41 H 2.140567 1.078112 2.142557 3.396468 3.861432 42 H 3.895370 3.394929 2.139103 1.079619 2.158967 43 H 3.399962 3.862727 3.372343 2.159775 1.079916 44 H 2.887011 4.182730 5.160534 5.220508 4.249728 45 H 3.444928 4.433608 5.670266 6.125476 5.453000 46 H 3.359185 3.616832 4.722795 5.487917 5.324355 47 H 3.998258 4.617604 5.529447 5.916084 5.449252 48 H 2.664537 3.043435 3.801000 4.218032 3.951749 31 32 33 34 35 31 C 0.000000 32 H 5.784926 0.000000 33 H 2.897889 4.150035 0.000000 34 H 4.418031 5.319477 5.200114 0.000000 35 H 2.795799 7.020207 4.412447 3.510863 0.000000 36 H 7.755272 9.303808 8.052701 5.284455 5.196719 37 H 9.066073 9.275659 9.017906 5.699300 6.814721 38 H 10.967973 10.217515 10.811864 7.063294 8.930252 39 H 9.418696 8.366601 9.793613 5.001671 8.048075 40 H 7.106844 7.202886 7.770139 2.753685 5.593356 41 H 3.357589 5.080158 4.917398 3.149792 4.415068 42 H 3.376613 7.039591 5.143386 6.903033 5.941015 43 H 2.128566 7.028481 3.755591 6.533559 4.520535 44 H 2.960267 5.149505 2.562769 3.526832 2.457737 45 H 4.132077 4.662042 3.720873 2.376760 3.251339 46 H 4.351161 7.430382 6.361097 2.581164 3.053565 47 H 4.501220 8.586115 6.690167 3.872758 2.513861 48 H 3.199962 7.619246 5.749623 3.675965 2.478450 36 37 38 39 40 36 H 0.000000 37 H 2.283534 0.000000 38 H 4.694989 2.453449 0.000000 39 H 6.291107 4.941749 4.287088 0.000000 40 H 4.752819 4.282704 4.941461 2.469766 0.000000 41 H 8.189367 8.841173 10.147761 7.409355 5.483220 42 H 10.990033 12.191774 13.895913 11.621796 9.513977 43 H 9.595158 11.060926 13.042076 11.528014 9.219993 44 H 5.530432 6.675764 8.660037 8.024377 5.823736 45 H 4.820590 5.442203 7.169092 6.360997 4.323220 46 H 5.807045 6.822092 8.376488 6.278651 3.953177 47 H 5.430807 6.959990 8.834553 7.472882 5.096799 48 H 6.718920 8.081143 9.867301 7.989629 5.618382 41 42 43 44 45 41 H 0.000000 42 H 4.275929 0.000000 43 H 4.940800 2.519933 0.000000 44 H 4.640669 6.229935 4.702390 0.000000 45 H 4.474394 7.182396 6.118840 1.768791 0.000000 46 H 3.382027 6.440494 6.187213 4.648653 4.319714 47 H 4.731609 6.820513 6.074858 4.775411 4.899776 48 H 3.324450 5.108103 4.707137 4.427836 4.770884 46 47 48 46 H 0.000000 47 H 1.770494 0.000000 48 H 1.767593 1.767883 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393422 0.0703519 0.0656439 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.7055415414 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.6657189942 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65150.chk" B after Tr= -0.000022 -0.000015 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= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3470 23. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2009 1005. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54787844 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 -0.000000269 0.000000510 -0.000000577 2 9 0.000000999 0.000001046 0.000000247 3 9 0.000001064 0.000000742 0.000000412 4 8 0.000000137 -0.000000034 0.000000111 5 7 0.000000612 0.000000137 0.000000724 6 7 0.000000797 -0.000000565 0.000000833 7 7 0.000001252 -0.000000205 0.000001236 8 7 -0.000000520 -0.000000026 -0.000000398 9 7 -0.000002097 -0.000002238 -0.000000521 10 6 0.000000984 -0.000000512 0.000001294 11 6 0.000001088 -0.000000011 0.000000989 12 6 0.000000436 -0.000000012 0.000000342 13 6 0.000000304 0.000000557 0.000000090 14 6 0.000000142 0.000000594 -0.000000307 15 6 -0.000000029 0.000000868 -0.000000504 16 6 -0.000000203 0.000000343 -0.000000452 17 6 -0.000000640 0.000000041 -0.000000615 18 6 -0.000000746 -0.000000261 -0.000000473 19 6 -0.000001842 -0.000002069 -0.000000502 20 6 -0.000001030 -0.000000662 -0.000000513 21 6 -0.000001230 -0.000000888 -0.000000650 22 6 -0.000001524 -0.000001303 -0.000000570 23 6 -0.000001621 -0.000001434 -0.000000502 24 6 -0.000001397 -0.000001249 -0.000000564 25 6 -0.000001109 -0.000000884 -0.000000428 26 6 0.000000721 0.000000600 0.000000200 27 6 0.000000696 0.000000544 0.000000308 28 6 0.000000886 0.000000884 0.000000454 29 6 0.000001351 0.000001170 0.000000435 30 6 0.000001288 0.000001233 0.000000451 31 6 0.000000948 0.000001004 0.000000289 32 1 0.000001005 -0.000000814 0.000001412 33 1 0.000001346 0.000000436 0.000000929 34 1 -0.000000134 -0.000000129 -0.000000063 35 1 0.000000293 0.000000894 -0.000000263 36 1 -0.000000833 -0.000000054 -0.000000737 37 1 -0.000001194 -0.000000752 -0.000000611 38 1 -0.000001678 -0.000001513 -0.000000614 39 1 -0.000001405 -0.000001417 -0.000000406 40 1 -0.000000917 -0.000000664 -0.000000437 41 1 0.000000462 0.000000314 0.000000242 42 1 0.000001542 0.000001384 0.000000564 43 1 0.000001513 0.000001520 0.000000467 44 1 0.000000628 0.000000361 0.000000317 45 1 0.000000237 -0.000000132 0.000000282 46 1 -0.000000269 0.000000572 -0.000000589 47 1 -0.000000245 0.000001027 -0.000000834 48 1 0.000000200 0.000001046 -0.000000496 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002238 RMS 0.000000860 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000150 RMS 0.000000031 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= -2.86D-11 DEPred=-1.71D-11 R= 1.67D+00 Trust test= 1.67D+00 RLast= 1.28D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 0 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 ITU= -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00173 0.00196 0.00310 0.00371 0.00691 Eigenvalues --- 0.00860 0.01142 0.01376 0.01700 0.01776 Eigenvalues --- 0.01839 0.01878 0.01945 0.02113 0.02127 Eigenvalues --- 0.02183 0.02194 0.02222 0.02231 0.02237 Eigenvalues --- 0.02247 0.02257 0.02267 0.02281 0.02296 Eigenvalues --- 0.02310 0.02319 0.02320 0.02335 0.02404 Eigenvalues --- 0.02503 0.02589 0.02658 0.03770 0.04565 Eigenvalues --- 0.04861 0.05001 0.05392 0.05463 0.05590 Eigenvalues --- 0.05706 0.06019 0.06601 0.06758 0.07133 Eigenvalues --- 0.07617 0.08081 0.08322 0.09526 0.12798 Eigenvalues --- 0.15292 0.15551 0.15887 0.15922 0.15996 Eigenvalues --- 0.16001 0.16001 0.16003 0.16006 0.16021 Eigenvalues --- 0.16031 0.16130 0.16233 0.16700 0.17182 Eigenvalues --- 0.19021 0.19625 0.20968 0.22059 0.22245 Eigenvalues --- 0.22712 0.23006 0.23139 0.23777 0.24111 Eigenvalues --- 0.24488 0.24647 0.24897 0.25001 0.25008 Eigenvalues --- 0.25607 0.25786 0.26023 0.26425 0.27438 Eigenvalues --- 0.29720 0.29863 0.30634 0.30965 0.32535 Eigenvalues --- 0.33769 0.34294 0.34803 0.34988 0.35047 Eigenvalues --- 0.35136 0.35329 0.35526 0.35894 0.35955 Eigenvalues --- 0.35992 0.36022 0.36034 0.36084 0.36179 Eigenvalues --- 0.36504 0.36575 0.36637 0.37341 0.38356 Eigenvalues --- 0.39233 0.41306 0.41933 0.42929 0.43212 Eigenvalues --- 0.43499 0.44250 0.46140 0.46472 0.47200 Eigenvalues --- 0.47266 0.47540 0.48007 0.48353 0.48635 Eigenvalues --- 0.48856 0.50051 0.51082 0.52332 0.52822 Eigenvalues --- 0.53079 0.53695 0.54955 0.56202 0.60955 Eigenvalues --- 0.64658 0.68365 1.29424 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 137 136 135 134 133 132 131 130 129 128 RFO step: Lambda=-2.22003506D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72891030D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004468 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27545 0.00000 0.00000 0.00000 0.00000 3.27545 R2 3.23734 0.00000 0.00000 0.00000 0.00000 3.23734 R3 2.56532 -0.00000 0.00000 -0.00000 -0.00000 2.56532 R4 2.53478 0.00000 0.00000 0.00000 0.00000 2.53478 R5 2.65006 0.00000 0.00000 0.00000 0.00000 2.65006 R6 1.83392 -0.00000 0.00000 -0.00000 -0.00000 1.83392 R7 2.54774 0.00000 0.00000 0.00000 0.00000 2.54775 R8 2.54093 -0.00000 0.00000 -0.00000 -0.00000 2.54093 R9 2.72097 0.00000 0.00000 0.00000 0.00000 2.72097 R10 2.49165 -0.00000 0.00000 -0.00000 -0.00000 2.49165 R11 2.56303 0.00000 0.00000 -0.00000 -0.00000 2.56303 R12 2.48691 -0.00000 0.00000 0.00000 0.00000 2.48691 R13 2.45779 -0.00000 0.00000 0.00000 0.00000 2.45779 R14 2.60049 0.00000 0.00000 -0.00000 -0.00000 2.60049 R15 2.18994 -0.00000 0.00000 -0.00000 -0.00000 2.18994 R16 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R17 2.03596 -0.00000 0.00000 -0.00000 -0.00000 2.03596 R18 2.92436 -0.00000 0.00000 -0.00000 -0.00000 2.92436 R19 2.05397 -0.00000 0.00000 0.00000 0.00000 2.05397 R20 2.05527 -0.00000 0.00000 0.00000 0.00000 2.05527 R21 2.95011 0.00000 0.00000 0.00000 0.00000 2.95011 R22 2.86655 -0.00000 0.00000 -0.00000 -0.00000 2.86655 R23 2.88940 -0.00000 0.00000 -0.00000 -0.00000 2.88940 R24 2.83308 0.00000 0.00000 -0.00000 -0.00000 2.83308 R25 2.06002 0.00000 0.00000 -0.00000 -0.00000 2.06002 R26 2.05621 -0.00000 0.00000 -0.00000 -0.00000 2.05621 R27 2.05719 0.00000 0.00000 0.00000 0.00000 2.05719 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58350 -0.00000 0.00000 -0.00000 -0.00000 2.58350 R30 2.03345 0.00000 0.00000 0.00000 0.00000 2.03345 R31 2.77062 -0.00000 0.00000 -0.00000 -0.00000 2.77062 R32 2.69818 0.00000 0.00000 0.00000 0.00000 2.69818 R33 2.64210 -0.00000 0.00000 -0.00000 -0.00000 2.64210 R34 2.64100 -0.00000 0.00000 -0.00000 -0.00000 2.64100 R35 2.61008 0.00000 0.00000 0.00000 0.00000 2.61008 R36 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 R37 2.64216 0.00000 0.00000 -0.00000 -0.00000 2.64216 R38 2.04139 0.00000 0.00000 -0.00000 -0.00000 2.04139 R39 2.63992 0.00000 0.00000 0.00000 0.00000 2.63992 R40 2.61246 -0.00000 0.00000 -0.00000 -0.00000 2.61246 R41 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R42 2.04052 0.00000 0.00000 0.00000 0.00000 2.04052 R43 2.62831 -0.00000 0.00000 -0.00000 -0.00000 2.62831 R44 2.62607 -0.00000 0.00000 0.00000 0.00000 2.62607 R45 2.61276 0.00000 0.00000 0.00000 0.00000 2.61276 R46 2.03734 -0.00000 0.00000 -0.00000 -0.00000 2.03734 R47 2.61238 -0.00000 0.00000 -0.00000 -0.00000 2.61238 R48 2.62243 0.00000 0.00000 0.00000 0.00000 2.62243 R49 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60803 -0.00000 0.00000 -0.00000 -0.00000 2.60803 R51 2.04075 0.00000 0.00000 0.00000 0.00000 2.04075 A1 1.56128 0.00000 0.00000 0.00000 0.00000 1.56128 A2 1.86094 -0.00000 0.00000 0.00000 0.00000 1.86094 A3 1.91584 0.00000 0.00000 -0.00000 -0.00000 1.91584 A4 2.12337 -0.00000 0.00000 -0.00000 -0.00000 2.12337 A5 2.24138 -0.00000 0.00000 0.00000 0.00000 2.24138 A6 1.78269 -0.00000 0.00000 -0.00000 -0.00000 1.78269 A7 1.78443 0.00000 0.00000 0.00000 0.00000 1.78443 A8 1.95915 0.00000 0.00000 -0.00000 -0.00000 1.95915 A9 2.01394 -0.00000 0.00000 0.00000 0.00000 2.01394 A10 2.12032 0.00000 0.00000 -0.00000 -0.00000 2.12032 A11 2.14890 0.00000 0.00000 0.00000 0.00000 2.14890 A12 1.92785 -0.00000 0.00000 0.00000 0.00000 1.92785 A13 2.13772 0.00000 0.00000 0.00000 0.00000 2.13772 A14 2.21756 -0.00000 0.00000 -0.00000 -0.00000 2.21756 A15 1.97336 0.00000 0.00000 0.00000 0.00000 1.97336 A16 1.88252 -0.00000 0.00000 -0.00000 -0.00000 1.88252 A17 1.88178 -0.00000 0.00000 -0.00000 -0.00000 1.88178 A18 1.92858 -0.00000 0.00000 -0.00000 -0.00000 1.92858 A19 1.89594 -0.00000 0.00000 -0.00000 -0.00000 1.89594 A20 1.90001 0.00000 0.00000 0.00000 0.00000 1.90001 A21 1.91750 0.00000 0.00000 -0.00000 -0.00000 1.91750 A22 1.92777 0.00000 0.00000 -0.00000 -0.00000 1.92777 A23 1.86460 -0.00000 0.00000 0.00000 0.00000 1.86460 A24 1.90196 -0.00000 0.00000 -0.00000 -0.00000 1.90196 A25 1.93874 0.00000 0.00000 0.00000 0.00000 1.93875 A26 1.91326 0.00000 0.00000 0.00000 0.00000 1.91326 A27 1.93988 0.00000 0.00000 -0.00000 -0.00000 1.93988 A28 1.91813 -0.00000 0.00000 -0.00000 -0.00000 1.91813 A29 1.87935 -0.00000 0.00000 0.00000 0.00000 1.87935 A30 1.91655 -0.00000 0.00000 0.00000 0.00000 1.91655 A31 1.91307 0.00000 0.00000 0.00000 0.00000 1.91307 A32 1.89601 0.00000 0.00000 0.00000 0.00000 1.89601 A33 1.91589 0.00000 0.00000 0.00000 0.00000 1.91589 A34 1.92905 -0.00000 0.00000 -0.00000 -0.00000 1.92905 A35 1.92775 0.00000 0.00000 0.00000 0.00000 1.92775 A36 1.89987 -0.00000 0.00000 -0.00000 -0.00000 1.89987 A37 1.89543 -0.00000 0.00000 -0.00000 -0.00000 1.89542 A38 1.89522 0.00000 0.00000 0.00000 0.00000 1.89522 A39 1.98525 -0.00000 0.00000 0.00000 0.00000 1.98525 A40 2.14614 0.00000 0.00000 0.00000 0.00000 2.14614 A41 2.15178 -0.00000 0.00000 -0.00000 -0.00000 2.15178 A42 1.92914 -0.00000 0.00000 -0.00000 -0.00000 1.92914 A43 2.10859 0.00000 0.00000 0.00000 0.00000 2.10859 A44 2.24521 -0.00000 0.00000 -0.00000 -0.00000 2.24521 A45 1.98990 0.00000 0.00000 0.00000 0.00000 1.98991 A46 2.08527 0.00000 0.00000 0.00000 0.00000 2.08527 A47 2.20796 -0.00000 0.00000 -0.00000 -0.00000 2.20796 A48 2.11620 -0.00000 0.00000 -0.00000 -0.00000 2.11620 A49 2.09149 -0.00000 0.00000 -0.00000 -0.00000 2.09149 A50 2.07549 0.00000 0.00000 0.00000 0.00000 2.07549 A51 2.10841 0.00000 0.00000 -0.00000 -0.00000 2.10840 A52 2.09659 -0.00000 0.00000 -0.00000 -0.00000 2.09659 A53 2.07805 0.00000 0.00000 0.00000 0.00000 2.07806 A54 2.09106 -0.00000 0.00000 -0.00000 -0.00000 2.09106 A55 2.10181 0.00000 0.00000 0.00000 0.00000 2.10181 A56 2.09028 -0.00000 0.00000 -0.00000 -0.00000 2.09028 A57 2.09400 0.00000 0.00000 0.00000 0.00000 2.09400 A58 2.09695 -0.00000 0.00000 -0.00000 -0.00000 2.09695 A59 2.09222 -0.00000 0.00000 0.00000 0.00000 2.09223 A60 2.09169 0.00000 0.00000 -0.00000 -0.00000 2.09169 A61 2.09049 -0.00000 0.00000 -0.00000 -0.00000 2.09049 A62 2.10100 0.00000 0.00000 0.00000 0.00000 2.10100 A63 2.10747 -0.00000 0.00000 -0.00000 -0.00000 2.10747 A64 2.08015 -0.00000 0.00000 -0.00000 -0.00000 2.08015 A65 2.09555 0.00000 0.00000 0.00000 0.00000 2.09555 A66 2.10180 0.00000 0.00000 0.00000 0.00000 2.10181 A67 2.13590 -0.00000 0.00000 -0.00000 -0.00000 2.13590 A68 2.04547 0.00000 0.00000 0.00000 0.00000 2.04547 A69 2.08975 -0.00000 0.00000 -0.00000 -0.00000 2.08975 A70 2.08893 0.00000 0.00000 0.00000 0.00000 2.08893 A71 2.10449 0.00000 0.00000 0.00000 0.00000 2.10449 A72 2.07042 -0.00000 0.00000 -0.00000 -0.00000 2.07042 A73 2.07429 -0.00000 0.00000 -0.00000 -0.00000 2.07429 A74 2.13847 0.00000 0.00000 0.00000 0.00000 2.13847 A75 2.06400 -0.00000 0.00000 -0.00000 -0.00000 2.06400 A76 2.09697 0.00000 0.00000 0.00000 0.00000 2.09697 A77 2.12219 0.00000 0.00000 0.00000 0.00000 2.12219 A78 2.07743 0.00000 0.00000 0.00000 0.00000 2.07743 A79 2.12314 0.00000 0.00000 0.00000 0.00000 2.12314 A80 2.08261 -0.00000 0.00000 -0.00000 -0.00000 2.08261 A81 2.07537 -0.00000 0.00000 -0.00000 -0.00000 2.07537 A82 2.05636 0.00000 0.00000 0.00000 0.00000 2.05636 A83 2.15123 -0.00000 0.00000 -0.00000 -0.00000 2.15123 A84 3.14006 -0.00000 0.00000 -0.00000 -0.00000 3.14006 A85 3.14322 -0.00000 0.00000 -0.00000 -0.00000 3.14321 D1 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00011 D2 3.13485 0.00000 0.00000 0.00001 0.00001 3.13486 D3 0.00582 -0.00000 0.00000 -0.00000 -0.00000 0.00582 D4 -3.11403 -0.00000 0.00000 0.00001 0.00001 -3.11403 D5 1.19292 -0.00000 0.00000 0.00001 0.00001 1.19293 D6 -0.90578 0.00000 0.00000 0.00001 0.00001 -0.90578 D7 -2.98557 0.00000 0.00000 0.00001 0.00001 -2.98556 D8 0.00637 0.00000 0.00000 0.00000 0.00000 0.00637 D9 3.07666 0.00000 0.00000 -0.00000 -0.00000 3.07665 D10 -0.00848 -0.00000 0.00000 -0.00000 -0.00000 -0.00848 D11 -3.13962 -0.00000 0.00000 -0.00000 -0.00000 -3.13962 D12 -3.07259 -0.00000 0.00000 0.00000 0.00000 -3.07259 D13 0.07945 0.00000 0.00000 0.00000 0.00000 0.07945 D14 -1.38410 -0.00000 0.00000 0.00000 0.00000 -1.38410 D15 2.76128 0.00000 0.00000 0.00000 0.00000 2.76128 D16 0.71209 0.00000 0.00000 0.00000 0.00000 0.71209 D17 1.67181 -0.00000 0.00000 -0.00000 -0.00000 1.67180 D18 -0.46600 -0.00000 0.00000 -0.00000 -0.00000 -0.46600 D19 -2.51518 -0.00000 0.00000 -0.00000 -0.00000 -2.51519 D20 -0.00246 -0.00000 0.00000 -0.00000 -0.00000 -0.00246 D21 3.13093 -0.00000 0.00000 -0.00000 -0.00000 3.13092 D22 -0.00238 0.00000 0.00000 0.00000 0.00000 -0.00238 D23 -3.13562 0.00000 0.00000 0.00000 0.00000 -3.13562 D24 0.00638 -0.00000 0.00000 0.00000 0.00000 0.00638 D25 3.13693 -0.00000 0.00000 -0.00000 -0.00000 3.13693 D26 -0.00567 -0.00000 0.00000 -0.00000 -0.00000 -0.00567 D27 -3.14060 -0.00000 0.00000 -0.00001 -0.00001 -3.14061 D28 0.01041 -0.00000 0.00000 0.00000 0.00000 0.01041 D29 -3.14120 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-0.00000 -0.00302 D121 3.11986 -0.00000 0.00000 -0.00000 -0.00000 3.11986 D122 0.00151 -0.00000 0.00000 -0.00000 -0.00000 0.00151 D123 -0.01739 -0.00000 0.00000 -0.00000 -0.00000 -0.01739 D124 -3.13574 0.00000 0.00000 0.00000 0.00000 -3.13574 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000282 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-1.754123D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901140 8.086297 6.690736 2 9 0 -1.728376 11.014370 3.034123 3 9 0 2.309248 9.219960 -0.088449 4 8 0 1.183030 8.321568 4.465794 5 7 0 1.082089 11.276542 4.991515 6 7 0 2.353287 11.065683 5.388076 7 7 0 2.189088 12.999852 4.228913 8 7 0 -0.473188 7.322530 6.508625 9 7 0 3.562746 4.012969 12.045122 10 6 0 2.973027 12.125809 4.907905 11 6 0 1.006446 12.426903 4.299482 12 6 0 0.044179 10.308589 5.234527 13 6 0 0.064051 9.132852 4.228538 14 6 0 -1.251562 8.307411 4.386440 15 6 0 -1.243517 7.077571 3.477986 16 6 0 -1.419504 7.883118 5.814507 17 6 0 -2.169780 7.365913 8.062216 18 6 0 -0.873564 7.026033 7.791394 19 6 0 2.812852 4.525953 11.325762 20 6 0 0.072008 6.389150 8.713279 21 6 0 -0.186703 6.321797 10.085619 22 6 0 0.705746 5.710525 10.944443 23 6 0 1.886734 5.156811 10.440904 24 6 0 2.159031 5.224950 9.072407 25 6 0 1.257255 5.835882 8.221086 26 6 0 0.181203 9.636757 2.802573 27 6 0 1.215638 9.197581 1.983115 28 6 0 1.303591 9.659268 0.682836 29 6 0 0.394445 10.553040 0.148338 30 6 0 -0.638785 11.002659 0.958322 31 6 0 -0.723228 10.538851 2.255417 32 1 0 4.028600 12.277144 5.059670 33 1 0 0.081360 12.794392 3.887263 34 1 0 1.035054 7.887703 5.321173 35 1 0 -2.084292 8.956760 4.115786 36 1 0 -2.728234 7.215796 8.969680 37 1 0 -1.085672 6.764935 10.490650 38 1 0 0.501092 5.664498 12.004137 39 1 0 3.072552 4.797574 8.685228 40 1 0 1.460681 5.884105 7.161720 41 1 0 1.945500 8.504581 2.369608 42 1 0 0.500686 10.889590 -0.871967 43 1 0 -1.373833 11.707980 0.599929 44 1 0 -0.910532 10.826668 5.195701 45 1 0 0.187948 9.910935 6.236566 46 1 0 -0.383963 6.452755 3.711926 47 1 0 -2.151496 6.493584 3.618070 48 1 0 -1.181160 7.376817 2.433267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829058 0.000000 3 F 8.625003 5.410432 0.000000 4 O 4.656841 4.216297 4.776673 0.000000 5 N 5.378766 3.434943 5.616181 3.003073 0.000000 6 N 6.179212 4.712081 5.779357 3.122543 1.348209 7 N 7.490929 4.551504 5.739481 4.791097 2.185591 8 N 2.551755 5.222772 7.406995 2.813236 4.511621 9 N 9.329698 12.578303 13.263015 9.037327 10.424324 10 C 7.348604 5.181655 5.817913 4.227506 2.074583 11 C 6.310957 3.328008 5.588892 4.112495 1.344604 12 C 3.966614 2.912362 5.886401 2.415820 1.439876 13 C 3.993752 2.859988 4.866710 1.402351 2.492778 14 C 2.842496 3.063289 5.791092 2.435926 3.824628 15 C 3.753266 3.991302 5.470962 2.900246 5.032948 16 C 1.733293 4.198890 7.108842 2.963857 4.295417 17 C 1.713126 6.227985 9.483276 5.008879 5.941118 18 C 2.539030 6.266511 8.776989 4.119175 5.452589 19 C 8.173691 11.466193 12.351985 8.007632 9.417467 20 C 3.976254 7.542337 9.512578 4.796846 6.225624 21 C 4.691147 8.609332 10.869259 6.120269 7.218673 22 C 6.062008 9.829999 11.688116 7.001302 8.158402 23 C 6.750510 10.111401 11.294024 6.798001 8.233736 24 C 6.282117 9.224435 9.995196 5.635823 7.378025 25 C 4.969768 7.914248 9.033661 4.504038 6.329423 26 C 5.198324 2.365994 3.613904 2.345141 2.879576 27 C 6.351733 3.615600 2.342618 2.632900 3.659288 28 C 7.499925 4.069113 1.341349 4.014318 4.607532 29 C 7.729726 3.612056 2.345132 4.923592 4.944964 30 C 6.817917 2.344418 3.600646 4.775942 4.393525 31 C 5.516373 1.357507 4.053282 3.665506 3.359998 32 H 8.261046 6.232192 6.229420 4.908823 3.112520 33 H 6.238663 2.677960 5.791920 4.642685 2.127133 34 H 4.172381 4.758486 5.715110 0.970468 3.405160 35 H 2.838189 2.351686 6.086711 3.346845 4.021723 36 H 2.445661 7.117564 10.556638 6.066771 6.843538 37 H 4.413759 8.606426 11.378487 6.623368 7.436012 38 H 6.758145 10.679551 12.733475 8.021949 9.000526 39 H 7.104836 9.676387 9.854823 5.813127 7.718970 40 H 4.908865 7.316199 8.025767 3.645042 5.825075 41 H 6.506691 4.498666 2.585754 2.238046 3.911987 42 H 8.753591 4.499093 2.583111 5.962552 5.904929 43 H 7.248943 2.555797 4.497688 5.740231 5.050120 44 H 3.702335 2.318733 6.393022 3.345339 2.052953 45 H 3.616357 3.891723 6.706950 2.579130 2.052930 46 H 4.228232 4.803665 5.417902 2.552694 5.201498 47 H 3.541184 4.577940 6.408560 3.896053 5.934569 48 H 4.646260 3.727233 4.683928 3.257778 5.184089 6 7 8 9 10 6 N 0.000000 7 N 2.260892 0.000000 8 N 4.822425 6.672091 0.000000 9 N 9.773424 11.989334 7.608860 0.000000 10 C 1.318526 1.356297 6.124557 10.821544 0.000000 11 C 2.202711 1.316015 5.755367 11.718528 2.080451 12 C 2.434902 3.585358 3.287483 9.919645 3.462243 13 C 3.212626 4.412422 2.960523 9.977628 4.228649 14 C 4.648255 5.820816 2.465670 10.013751 5.718325 15 C 5.700042 6.886224 3.136588 10.290178 6.731168 16 C 4.954242 6.458871 1.300605 8.866872 6.173872 17 C 6.426310 8.089204 2.300859 7.743876 7.684710 18 C 5.701515 7.599844 1.376120 6.844969 7.008459 19 C 8.845077 11.070742 6.467125 1.158867 9.948486 20 C 6.175043 8.263955 2.455389 5.378909 7.470344 21 C 7.143033 9.194663 3.725376 4.819617 8.395188 22 C 7.890837 10.021624 4.864661 3.500806 9.095946 23 C 7.788678 10.009673 5.071724 2.586678 8.964433 24 C 6.908415 9.160210 4.231004 3.503762 8.101082 25 C 6.047979 8.253983 2.852556 4.823023 7.313291 26 C 3.666688 4.168508 4.417997 11.335190 4.292096 27 C 4.046951 4.521999 5.181525 11.559979 4.496369 28 C 5.021867 4.951592 6.523581 12.887437 5.169337 29 C 5.617359 5.085147 7.186253 13.940736 5.637035 30 C 5.345951 4.762605 6.661579 13.763203 5.468625 31 C 4.422222 4.293343 5.338260 12.521782 4.818343 32 H 2.093362 2.143891 6.849363 10.830981 1.077111 33 H 3.225295 2.145101 6.092646 12.481350 3.138543 34 H 3.441187 5.353400 2.001064 8.161757 4.678469 35 H 5.075271 5.883975 3.315425 10.918080 6.020531 36 H 7.312412 8.950432 3.339673 7.700187 8.550475 37 H 7.507272 9.423779 4.067256 5.621164 8.739511 38 H 8.739318 10.821777 5.822280 3.478930 9.910374 39 H 7.118830 9.376387 4.866752 3.484937 8.245066 40 H 5.548991 7.730834 2.497088 5.636261 6.806302 41 H 3.979534 4.870710 4.937485 10.789144 4.540050 42 H 6.530795 5.772598 8.255028 14.950429 6.406842 43 H 6.101666 5.247177 7.413233 14.648394 6.134202 44 H 3.278208 3.907052 3.767496 10.646656 4.105195 45 H 2.596549 4.192450 2.685323 8.939496 3.798378 46 H 5.619708 7.053535 2.930187 9.537884 6.699500 47 H 6.658084 7.845083 3.443716 10.479562 7.723107 48 H 5.901775 6.797164 4.136751 11.234228 6.777465 11 12 13 14 15 11 C 0.000000 12 C 2.507492 0.000000 13 C 3.426939 1.547503 0.000000 14 C 4.698550 2.530397 1.561129 0.000000 15 C 5.861104 3.896546 2.548969 1.529006 0.000000 16 C 5.369033 2.891653 2.505608 1.499202 2.477743 17 C 7.061176 4.642929 4.775895 3.903957 4.685752 18 C 6.700543 4.260868 4.244026 3.657666 4.329551 19 C 10.726450 8.843505 8.896630 8.886680 9.195242 20 C 7.537190 5.240658 5.257459 4.914580 5.441766 21 C 8.495605 6.283385 6.501563 6.128396 6.734157 22 C 9.452812 7.360911 7.564885 7.319991 7.836863 23 C 9.557521 7.552628 7.597669 7.512105 7.872104 24 C 8.716501 6.711581 6.566865 6.564449 6.804931 25 C 7.673554 5.513275 5.313585 5.206450 5.503876 26 C 3.272106 2.526763 1.516911 2.515673 3.005901 27 C 3.979678 3.630198 2.524335 3.557450 3.574427 28 C 4.563795 4.767140 3.792832 4.698192 4.578841 29 C 4.595422 5.104092 4.332911 5.070867 5.084128 30 C 3.987305 4.385670 3.832032 4.403618 4.703267 31 C 3.276387 3.084968 2.547517 3.130451 3.707538 32 H 3.119893 4.447628 5.127865 6.640191 7.571823 33 H 1.077384 2.827669 3.677450 4.707319 5.882588 34 H 4.652849 2.617256 1.920181 2.505692 3.040648 35 H 4.650623 2.758516 2.158495 1.090114 2.155236 36 H 7.931848 5.585966 5.826697 4.937436 5.690536 37 H 8.646699 6.439013 6.792860 6.298264 7.021404 38 H 10.263879 8.222164 8.525282 8.251430 8.816784 39 H 9.039371 7.172843 6.907084 7.035375 7.137381 40 H 7.155902 5.029574 4.594398 4.575025 4.723023 41 H 4.471112 3.882941 2.718491 3.785194 3.665336 42 H 5.418765 6.151035 5.412202 6.114644 6.041178 43 H 4.457496 5.044655 4.676066 5.090823 5.453520 44 H 2.653067 1.086915 2.180419 2.667932 4.137288 45 H 3.279074 1.087603 2.157068 2.840149 4.205569 46 H 6.161891 4.167622 2.765959 2.155793 1.088097 47 H 6.755827 4.689156 3.499580 2.165697 1.088619 48 H 5.811346 4.236012 2.803071 2.164681 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.425410 0.000000 18 C 2.222774 1.367128 0.000000 19 C 7.717339 6.598691 5.686108 0.000000 20 C 3.586004 2.530525 1.466151 4.220047 0.000000 21 C 4.711679 3.019425 2.496237 3.709493 1.398137 22 C 5.962641 4.395018 3.763841 2.447144 2.416661 23 C 6.306148 5.195536 4.258302 1.427813 2.792236 24 C 5.521384 4.933843 3.752535 2.448201 2.416609 25 C 4.140994 3.756435 2.478202 3.711443 1.397559 26 C 3.835266 6.192552 5.728590 10.280596 6.745022 27 C 4.832324 7.195244 6.543431 10.566942 7.381754 28 C 6.074867 8.472251 7.887048 11.912207 8.757767 29 C 6.521071 8.908563 8.512574 12.927075 9.528911 30 C 5.824397 8.126204 7.909459 12.702179 9.051467 31 C 4.494980 6.773402 6.558165 11.442463 7.717279 32 H 7.039822 8.459042 7.685551 10.041062 7.979471 33 H 5.485205 7.208762 7.030511 11.452484 8.019827 34 H 2.503648 4.249299 3.238408 7.107533 3.831384 35 H 2.116673 4.255869 4.324773 9.777414 5.690272 36 H 3.480404 1.076056 2.205487 6.594696 2.930946 37 H 4.819553 2.726491 2.720137 4.572630 2.154179 38 H 6.849998 5.056392 4.635802 2.664717 3.396907 39 H 6.159561 5.870822 4.619177 2.667141 3.396641 40 H 3.755862 4.023294 2.673796 4.583906 2.142620 41 H 4.855595 7.116030 6.287208 9.838419 6.944579 42 H 7.578585 9.968316 9.584856 13.950864 10.597861 43 H 6.467108 8.670225 8.595816 13.570311 9.808509 44 H 3.050650 4.666845 4.602588 9.546740 5.747200 45 H 2.621847 3.920334 3.444846 7.860539 4.307031 46 H 2.745747 4.790409 4.148543 8.479546 5.022498 47 H 2.700177 4.528988 4.396959 9.376825 5.560219 48 H 3.427234 5.715116 5.378400 10.156575 6.479542 21 22 23 24 25 21 C 0.000000 22 C 1.381194 0.000000 23 C 2.404696 1.398172 0.000000 24 C 2.780673 2.419161 1.396987 0.000000 25 C 2.407824 2.781466 2.405197 1.382456 0.000000 26 C 8.010436 9.054308 9.017918 7.917491 6.705581 27 C 8.711331 9.629380 9.397467 8.181067 7.086257 28 C 10.088213 11.011384 10.762531 9.527847 8.452552 29 C 10.816224 11.836500 11.716788 10.542358 9.389636 30 C 10.267542 11.381435 11.422414 10.346404 9.112535 31 C 8.909740 10.042603 10.138069 9.111329 7.850441 32 H 8.859747 9.422972 9.178476 8.326512 7.691863 33 H 8.965822 10.018723 10.224589 9.407384 8.281642 34 H 5.161851 6.039016 5.864706 4.735540 3.559331 35 H 6.795792 8.059337 8.379486 7.516667 6.144860 36 H 2.916151 4.237658 5.263255 5.278198 4.283536 37 H 1.081002 2.127648 3.379902 3.861484 3.391662 38 H 2.141451 1.080256 2.149756 3.396617 3.861688 39 H 3.860971 3.396955 2.148863 1.080315 2.142152 40 H 3.384470 3.861224 3.385783 2.138434 1.079798 41 H 8.297450 9.103380 8.738240 7.465192 6.468031 42 H 11.891423 12.903190 12.758015 11.564118 10.430531 43 H 10.972628 12.136848 12.263519 11.238046 9.974276 44 H 6.687981 7.863543 8.214873 7.471968 6.225769 45 H 5.276125 6.330535 6.569934 5.821136 4.657016 46 H 6.378090 7.351712 7.219050 6.058801 4.838042 47 H 6.761592 7.902706 8.040232 7.066814 5.765407 48 H 7.788485 8.875644 8.857914 7.737285 6.466776 26 27 28 29 30 26 C 0.000000 27 C 1.390842 0.000000 28 C 2.398655 1.382612 0.000000 29 C 2.816027 2.424465 1.382412 0.000000 30 C 2.437074 2.783414 2.377692 1.387731 0.000000 31 C 1.389658 2.373258 2.711950 2.385199 1.380110 32 H 5.183493 5.182823 5.782354 6.348291 6.342701 33 H 3.340236 4.224857 4.646633 4.370496 3.508220 34 H 3.183017 3.590407 4.972396 5.854282 5.615973 35 H 2.705437 3.936473 4.874055 4.942963 4.030480 36 H 7.235958 8.264000 9.534042 9.935009 9.104284 37 H 8.304147 9.142864 10.501379 11.113231 10.441422 38 H 10.027460 10.649608 12.032209 12.824554 12.320930 39 H 8.147590 8.229612 9.529091 10.638427 10.582164 40 H 5.892506 6.152814 7.500165 8.492546 8.312009 41 H 2.140567 1.078112 2.142557 3.396468 3.861432 42 H 3.895370 3.394929 2.139103 1.079619 2.158967 43 H 3.399962 3.862728 3.372343 2.159775 1.079916 44 H 2.887011 4.182730 5.160534 5.220508 4.249729 45 H 3.444928 4.433607 5.670266 6.125476 5.453000 46 H 3.359197 3.616848 4.722812 5.487934 5.324369 47 H 3.998257 4.617605 5.529447 5.916083 5.449249 48 H 2.664535 3.043429 3.800998 4.218035 3.951755 31 32 33 34 35 31 C 0.000000 32 H 5.784926 0.000000 33 H 2.897886 4.150035 0.000000 34 H 4.418031 5.319483 5.200117 0.000000 35 H 2.795797 7.020208 4.412446 3.510863 0.000000 36 H 7.755261 9.303775 8.052671 5.284449 5.196721 37 H 9.066028 9.275547 9.017817 5.699261 6.814707 38 H 10.967945 10.217437 10.811808 7.063269 8.930245 39 H 9.418741 8.366760 9.793712 5.001716 8.048085 40 H 7.106893 7.203039 7.770241 2.753757 5.593367 41 H 3.357589 5.080155 4.917395 3.149791 4.415068 42 H 3.376613 7.039588 5.143382 6.903033 5.941012 43 H 2.128565 7.028479 3.755588 6.533559 4.520532 44 H 2.960269 5.149506 2.562771 3.526834 2.457740 45 H 4.132077 4.662042 3.720874 2.376763 3.251343 46 H 4.351172 7.430386 6.361102 2.581155 3.053565 47 H 4.501218 8.586115 6.690164 3.872755 2.513857 48 H 3.199968 7.619239 5.749624 3.675950 2.478454 36 37 38 39 40 36 H 0.000000 37 H 2.283557 0.000000 38 H 4.694997 2.453451 0.000000 39 H 6.291092 4.941749 4.287088 0.000000 40 H 4.752803 4.282704 4.941462 2.469768 0.000000 41 H 8.189366 8.841137 10.147736 7.409400 5.483273 42 H 10.990028 12.191734 13.895886 11.621839 9.514021 43 H 9.595147 11.060881 13.042046 11.528058 9.220037 44 H 5.530403 6.675690 8.659993 8.024446 5.823814 45 H 4.820561 5.442119 7.169042 6.361081 4.323323 46 H 5.807049 6.822093 8.376481 6.278603 3.953119 47 H 5.430834 6.960027 8.834576 7.472832 5.096739 48 H 6.718933 8.081147 9.867297 7.989592 5.618343 41 42 43 44 45 41 H 0.000000 42 H 4.275929 0.000000 43 H 4.940800 2.519933 0.000000 44 H 4.640669 6.229935 4.702391 0.000000 45 H 4.474392 7.182396 6.118840 1.768791 0.000000 46 H 3.382042 6.440512 6.187225 4.648653 4.319711 47 H 4.731611 6.820511 6.074855 4.775409 4.899777 48 H 3.324441 5.108107 4.707146 4.427838 4.770880 46 47 48 46 H 0.000000 47 H 1.770494 0.000000 48 H 1.767592 1.767883 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393427 0.0703517 0.0656439 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.7057139783 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.6658914243 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65150.chk" B after Tr= 0.000022 0.000015 -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= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 1367 31. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2729 376. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54787844 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 -0.000000300 0.000000517 -0.000000563 2 9 0.000000964 0.000001066 0.000000251 3 9 0.000000949 0.000000783 0.000000502 4 8 0.000000073 0.000000063 0.000000062 5 7 0.000000888 -0.000000366 0.000000771 6 7 0.000000449 -0.000000364 0.000000904 7 7 0.000001416 -0.000000166 0.000001358 8 7 -0.000000383 -0.000000020 -0.000000479 9 7 -0.000002162 -0.000002293 -0.000000578 10 6 0.000000944 -0.000000512 0.000001097 11 6 0.000001215 0.000000188 0.000001001 12 6 0.000000543 0.000000277 0.000000361 13 6 0.000000360 0.000000112 0.000000109 14 6 0.000000061 0.000000683 -0.000000272 15 6 -0.000000093 0.000000817 -0.000000610 16 6 -0.000000189 0.000000345 -0.000000368 17 6 -0.000000827 0.000000045 -0.000000626 18 6 -0.000000714 -0.000000172 -0.000000604 19 6 -0.000001806 -0.000001869 -0.000000461 20 6 -0.000001003 -0.000000693 -0.000000463 21 6 -0.000001279 -0.000000937 -0.000000481 22 6 -0.000001586 -0.000001329 -0.000000571 23 6 -0.000001549 -0.000001578 -0.000000529 24 6 -0.000001284 -0.000001287 -0.000000413 25 6 -0.000001050 -0.000000799 -0.000000553 26 6 0.000000626 0.000000677 0.000000268 27 6 0.000000694 0.000000576 0.000000264 28 6 0.000001140 0.000000781 0.000000323 29 6 0.000001247 0.000001200 0.000000494 30 6 0.000001287 0.000001280 0.000000378 31 6 0.000001003 0.000000982 0.000000296 32 1 0.000000950 -0.000000837 0.000001391 33 1 0.000001199 0.000000418 0.000000899 34 1 -0.000000138 -0.000000150 -0.000000020 35 1 0.000000331 0.000000902 -0.000000271 36 1 -0.000000863 -0.000000013 -0.000000789 37 1 -0.000001184 -0.000000824 -0.000000615 38 1 -0.000001708 -0.000001530 -0.000000611 39 1 -0.000001382 -0.000001394 -0.000000446 40 1 -0.000000895 -0.000000650 -0.000000428 41 1 0.000000468 0.000000277 0.000000242 42 1 0.000001541 0.000001387 0.000000550 43 1 0.000001531 0.000001514 0.000000455 44 1 0.000000577 0.000000378 0.000000343 45 1 0.000000212 -0.000000154 0.000000310 46 1 -0.000000222 0.000000567 -0.000000561 47 1 -0.000000200 0.000001034 -0.000000832 48 1 0.000000148 0.000001066 -0.000000483 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002293 RMS 0.000000861 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 0.000000045 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=-1.75D-11 R=-2.46D+00 Trust test=-2.46D+00 RLast= 1.30D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 ITU= 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 ITU= -1 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00173 0.00196 0.00310 0.00371 0.00691 Eigenvalues --- 0.00860 0.01142 0.01376 0.01700 0.01776 Eigenvalues --- 0.01839 0.01878 0.01945 0.02113 0.02127 Eigenvalues --- 0.02183 0.02194 0.02222 0.02231 0.02237 Eigenvalues --- 0.02247 0.02257 0.02267 0.02281 0.02296 Eigenvalues --- 0.02310 0.02319 0.02320 0.02335 0.02404 Eigenvalues --- 0.02503 0.02589 0.02658 0.03770 0.04565 Eigenvalues --- 0.04861 0.05001 0.05392 0.05463 0.05590 Eigenvalues --- 0.05706 0.06019 0.06601 0.06758 0.07133 Eigenvalues --- 0.07617 0.08081 0.08322 0.09526 0.12798 Eigenvalues --- 0.15292 0.15551 0.15887 0.15922 0.15996 Eigenvalues --- 0.16001 0.16001 0.16003 0.16006 0.16021 Eigenvalues --- 0.16031 0.16130 0.16233 0.16700 0.17182 Eigenvalues --- 0.19021 0.19625 0.20968 0.22059 0.22245 Eigenvalues --- 0.22712 0.23006 0.23139 0.23777 0.24111 Eigenvalues --- 0.24488 0.24647 0.24897 0.25001 0.25008 Eigenvalues --- 0.25607 0.25786 0.26023 0.26425 0.27438 Eigenvalues --- 0.29720 0.29863 0.30634 0.30965 0.32535 Eigenvalues --- 0.33769 0.34294 0.34803 0.34988 0.35047 Eigenvalues --- 0.35136 0.35329 0.35526 0.35894 0.35955 Eigenvalues --- 0.35992 0.36022 0.36034 0.36084 0.36179 Eigenvalues --- 0.36504 0.36575 0.36637 0.37341 0.38356 Eigenvalues --- 0.39233 0.41306 0.41933 0.42929 0.43212 Eigenvalues --- 0.43499 0.44250 0.46140 0.46472 0.47200 Eigenvalues --- 0.47266 0.47540 0.48007 0.48353 0.48635 Eigenvalues --- 0.48856 0.50051 0.51082 0.52332 0.52822 Eigenvalues --- 0.53079 0.53695 0.54955 0.56202 0.60955 Eigenvalues --- 0.64658 0.68365 1.29424 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 138 137 136 135 134 133 132 131 130 129 RFO step: Lambda=-4.52907620D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.41021 0.58979 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002653 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27545 0.00000 -0.00000 0.00000 -0.00000 3.27545 R2 3.23734 -0.00000 -0.00000 -0.00000 -0.00000 3.23734 R3 2.56532 0.00000 0.00000 -0.00000 0.00000 2.56532 R4 2.53478 -0.00000 -0.00000 0.00000 -0.00000 2.53478 R5 2.65006 -0.00000 -0.00000 0.00000 -0.00000 2.65006 R6 1.83392 0.00000 0.00000 -0.00000 0.00000 1.83392 R7 2.54775 -0.00000 -0.00000 0.00000 -0.00000 2.54774 R8 2.54093 0.00000 0.00000 -0.00000 0.00000 2.54093 R9 2.72097 -0.00000 -0.00000 0.00000 -0.00000 2.72097 R10 2.49165 0.00000 0.00000 -0.00000 0.00000 2.49165 R11 2.56303 -0.00000 0.00000 -0.00000 -0.00000 2.56303 R12 2.48691 0.00000 -0.00000 0.00000 -0.00000 2.48691 R13 2.45779 0.00000 -0.00000 -0.00000 -0.00000 2.45779 R14 2.60049 0.00000 0.00000 0.00000 0.00000 2.60049 R15 2.18994 -0.00000 0.00000 -0.00000 0.00000 2.18994 R16 2.03545 -0.00000 -0.00000 -0.00000 -0.00000 2.03545 R17 2.03596 0.00000 0.00000 0.00000 0.00000 2.03596 R18 2.92436 0.00000 0.00000 -0.00000 0.00000 2.92436 R19 2.05397 0.00000 -0.00000 0.00000 0.00000 2.05397 R20 2.05527 0.00000 -0.00000 0.00000 -0.00000 2.05527 R21 2.95011 -0.00000 -0.00000 0.00000 -0.00000 2.95011 R22 2.86655 0.00000 0.00000 -0.00000 0.00000 2.86655 R23 2.88940 0.00000 0.00000 -0.00000 0.00000 2.88940 R24 2.83308 -0.00000 0.00000 -0.00000 0.00000 2.83308 R25 2.06002 -0.00000 0.00000 -0.00000 0.00000 2.06002 R26 2.05621 0.00000 0.00000 -0.00000 0.00000 2.05621 R27 2.05719 -0.00000 -0.00000 0.00000 -0.00000 2.05719 R28 2.05700 -0.00000 -0.00000 0.00000 -0.00000 2.05700 R29 2.58350 0.00000 0.00000 0.00000 0.00000 2.58350 R30 2.03345 -0.00000 -0.00000 -0.00000 -0.00000 2.03345 R31 2.77062 0.00000 0.00000 0.00000 0.00000 2.77062 R32 2.69818 -0.00000 -0.00000 0.00000 -0.00000 2.69818 R33 2.64210 0.00000 0.00000 0.00000 0.00000 2.64210 R34 2.64100 0.00000 0.00000 0.00000 0.00000 2.64100 R35 2.61008 0.00000 -0.00000 0.00000 -0.00000 2.61008 R36 2.04280 -0.00000 -0.00000 -0.00000 -0.00000 2.04280 R37 2.64216 0.00000 0.00000 0.00000 0.00000 2.64216 R38 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R39 2.63992 0.00000 -0.00000 0.00000 -0.00000 2.63992 R40 2.61246 0.00000 0.00000 0.00000 0.00000 2.61246 R41 2.04150 0.00000 -0.00000 0.00000 0.00000 2.04150 R42 2.04052 0.00000 -0.00000 0.00000 -0.00000 2.04052 R43 2.62831 0.00000 0.00000 0.00000 0.00000 2.62831 R44 2.62607 0.00000 -0.00000 0.00000 -0.00000 2.62607 R45 2.61276 0.00000 -0.00000 0.00000 -0.00000 2.61276 R46 2.03734 0.00000 0.00000 0.00000 0.00000 2.03734 R47 2.61238 0.00000 0.00000 0.00000 0.00000 2.61238 R48 2.62243 -0.00000 -0.00000 0.00000 -0.00000 2.62243 R49 2.04018 0.00000 0.00000 -0.00000 0.00000 2.04018 R50 2.60803 0.00000 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1.92858 0.00000 0.00000 0.00000 0.00000 1.92858 A19 1.89594 0.00000 0.00000 -0.00000 0.00000 1.89594 A20 1.90001 -0.00000 -0.00000 0.00000 -0.00000 1.90001 A21 1.91750 -0.00000 0.00000 -0.00000 0.00000 1.91750 A22 1.92777 -0.00000 0.00000 -0.00000 0.00000 1.92777 A23 1.86460 0.00000 -0.00000 -0.00000 -0.00000 1.86460 A24 1.90196 0.00000 0.00000 0.00000 0.00000 1.90196 A25 1.93875 -0.00000 -0.00000 0.00000 -0.00000 1.93874 A26 1.91326 -0.00000 -0.00000 -0.00000 -0.00000 1.91326 A27 1.93988 -0.00000 0.00000 -0.00000 0.00000 1.93988 A28 1.91813 0.00000 0.00000 0.00000 0.00000 1.91813 A29 1.87935 0.00000 -0.00000 0.00000 -0.00000 1.87935 A30 1.91655 -0.00000 -0.00000 -0.00000 -0.00000 1.91655 A31 1.91307 -0.00000 -0.00000 0.00000 -0.00000 1.91307 A32 1.89601 -0.00000 -0.00000 0.00000 -0.00000 1.89601 A33 1.91589 -0.00000 -0.00000 0.00000 -0.00000 1.91589 A34 1.92905 0.00000 0.00000 -0.00000 0.00000 1.92905 A35 1.92775 -0.00000 -0.00000 0.00000 -0.00000 1.92775 A36 1.89987 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000168 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-2.369196D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901149 8.086285 6.690734 2 9 0 -1.728370 11.014380 3.034128 3 9 0 2.309235 9.219945 -0.088455 4 8 0 1.183025 8.321561 4.465791 5 7 0 1.082101 11.276535 4.991513 6 7 0 2.353299 11.065668 5.388072 7 7 0 2.189109 12.999840 4.228910 8 7 0 -0.473191 7.322537 6.508628 9 7 0 3.562757 4.012992 12.045126 10 6 0 2.973045 12.125791 4.907899 11 6 0 1.006464 12.426897 4.299481 12 6 0 0.044186 10.308588 5.234527 13 6 0 0.064049 9.132851 4.228537 14 6 0 -1.251567 8.307417 4.386443 15 6 0 -1.243533 7.077579 3.477986 16 6 0 -1.419508 7.883121 5.814510 17 6 0 -2.169788 7.365899 8.062214 18 6 0 -0.873568 7.026030 7.791394 19 6 0 2.812861 4.525972 11.325765 20 6 0 0.072006 6.389152 8.713280 21 6 0 -0.186727 6.321757 10.085615 22 6 0 0.705726 5.710491 10.944439 23 6 0 1.886739 5.156823 10.440906 24 6 0 2.159056 5.225002 9.072415 25 6 0 1.257277 5.835929 8.221094 26 6 0 0.181201 9.636755 2.802573 27 6 0 1.215631 9.197574 1.983111 28 6 0 1.303584 9.659260 0.682833 29 6 0 0.394441 10.553037 0.148337 30 6 0 -0.638784 11.002663 0.958324 31 6 0 -0.723226 10.538855 2.255419 32 1 0 4.028619 12.277120 5.059663 33 1 0 0.081379 12.794391 3.887265 34 1 0 1.035049 7.887699 5.321172 35 1 0 -2.084294 8.956772 4.115793 36 1 0 -2.728245 7.215778 8.969675 37 1 0 -1.085716 6.764856 10.490642 38 1 0 0.501055 5.664432 12.004128 39 1 0 3.072597 4.797662 8.685241 40 1 0 1.460720 5.884182 7.161733 41 1 0 1.945489 8.504568 2.369603 42 1 0 0.500682 10.889586 -0.871969 43 1 0 -1.373829 11.707988 0.599933 44 1 0 -0.910521 10.826673 5.195703 45 1 0 0.187955 9.910934 6.236566 46 1 0 -0.383979 6.452760 3.711918 47 1 0 -2.151513 6.493594 3.618076 48 1 0 -1.181184 7.376828 2.433268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829070 0.000000 3 F 8.625004 5.410432 0.000000 4 O 4.656845 4.216297 4.776672 0.000000 5 N 5.378785 3.434943 5.616181 3.003072 0.000000 6 N 6.179229 4.712081 5.779358 3.122542 1.348209 7 N 7.490949 4.551505 5.739484 4.791097 2.185591 8 N 2.551755 5.222771 7.406994 2.813234 4.511615 9 N 9.329700 12.578297 13.263011 9.037323 10.424306 10 C 7.348623 5.181656 5.817915 4.227505 2.074583 11 C 6.310977 3.328008 5.588894 4.112495 1.344604 12 C 3.966632 2.912362 5.886402 2.415820 1.439876 13 C 3.993759 2.859989 4.866710 1.402351 2.492777 14 C 2.842495 3.063290 5.791091 2.435926 3.824628 15 C 3.753256 3.991300 5.470959 2.900247 5.032948 16 C 1.733293 4.198893 7.108841 2.963857 4.295420 17 C 1.713126 6.227994 9.483276 5.008882 5.941133 18 C 2.539030 6.266515 8.776988 4.119176 5.452593 19 C 8.173693 11.466188 12.351982 8.007628 9.417451 20 C 3.976255 7.542338 9.512577 4.796846 6.225621 21 C 4.691147 8.609347 10.869269 6.120282 7.218700 22 C 6.062009 9.830009 11.688124 7.001312 8.158421 23 C 6.750512 10.111398 11.294021 6.797998 8.233724 24 C 6.282119 9.224419 9.995182 5.635805 7.377984 25 C 4.969770 7.914232 9.033647 4.504018 6.329382 26 C 5.198330 2.365994 3.613904 2.345141 2.879576 27 C 6.351736 3.615600 2.342618 2.632899 3.659288 28 C 7.499927 4.069113 1.341349 4.014318 4.607533 29 C 7.729730 3.612056 2.345132 4.923592 4.944964 30 C 6.817923 2.344418 3.600646 4.775942 4.393525 31 C 5.516381 1.357507 4.053282 3.665506 3.359998 32 H 8.261063 6.232193 6.229423 4.908822 3.112520 33 H 6.238683 2.677961 5.791922 4.642686 2.127133 34 H 4.172385 4.758486 5.715110 0.970468 3.405157 35 H 2.838189 2.351688 6.086712 3.346844 4.021722 36 H 2.445659 7.117573 10.556638 6.066775 6.843556 37 H 4.413759 8.606454 11.378508 6.623393 7.436067 38 H 6.758144 10.679569 12.733489 8.021966 9.000560 39 H 7.104839 9.676360 9.854798 5.813097 7.718905 40 H 4.908869 7.316170 8.025741 3.645001 5.825004 41 H 6.506692 4.498666 2.585754 2.238046 3.911988 42 H 8.753595 4.499093 2.583111 5.962552 5.904929 43 H 7.248951 2.555797 4.497688 5.740231 5.050121 44 H 3.702356 2.318732 6.393022 3.345339 2.052953 45 H 3.616375 3.891722 6.706950 2.579131 2.052930 46 H 4.228226 4.803661 5.417892 2.552693 5.201495 47 H 3.541165 4.577942 6.408560 3.896053 5.934569 48 H 4.646249 3.727229 4.683930 3.257784 5.184091 6 7 8 9 10 6 N 0.000000 7 N 2.260892 0.000000 8 N 4.822419 6.672085 0.000000 9 N 9.773403 11.989310 7.608861 0.000000 10 C 1.318526 1.356297 6.124551 10.821519 0.000000 11 C 2.202711 1.316014 5.755363 11.718508 2.080451 12 C 2.434902 3.585358 3.287479 9.919634 3.462243 13 C 3.212626 4.412423 2.960520 9.977623 4.228649 14 C 4.648255 5.820816 2.465671 10.013752 5.718325 15 C 5.700042 6.886225 3.136595 10.290190 6.731168 16 C 4.954243 6.458874 1.300605 8.866873 6.173873 17 C 6.426324 8.089220 2.300858 7.743878 7.684725 18 C 5.701518 7.599848 1.376120 6.844970 7.008462 19 C 8.845057 11.070721 6.467126 1.158867 9.948463 20 C 6.175040 8.263952 2.455389 5.378910 7.470340 21 C 7.143062 9.194693 3.725380 4.819617 8.395219 22 C 7.890858 10.021644 4.864663 3.500806 9.095967 23 C 7.788663 10.009657 5.071725 2.586678 8.964415 24 C 6.908364 9.160161 4.231002 3.503762 8.101028 25 C 6.047930 8.253936 2.852553 4.823024 7.313240 26 C 3.666689 4.168509 4.417996 11.335185 4.292096 27 C 4.046952 4.522002 5.181523 11.559975 4.496370 28 C 5.021868 4.951595 6.523580 12.887432 5.169339 29 C 5.617360 5.085150 7.186252 13.940731 5.637037 30 C 5.345951 4.762608 6.661579 13.763198 5.468626 31 C 4.422222 4.293345 5.338259 12.521777 4.818344 32 H 2.093362 2.143891 6.849356 10.830952 1.077111 33 H 3.225294 2.145101 6.092642 12.481332 3.138543 34 H 3.441183 5.353398 2.001062 8.161754 4.678466 35 H 5.075270 5.883976 3.315425 10.918080 6.020531 36 H 7.312429 8.950452 3.339673 7.700191 8.550494 37 H 7.507331 9.423841 4.067262 5.621163 8.739575 38 H 8.739357 10.821818 5.822283 3.478930 9.910417 39 H 7.118751 9.376308 4.866748 3.484937 8.244980 40 H 5.548907 7.730755 2.497082 5.636261 6.806216 41 H 3.979535 4.870712 4.937484 10.789141 4.540052 42 H 6.530796 5.772601 8.255028 14.950424 6.406844 43 H 6.101666 5.247179 7.413232 14.648388 6.134203 44 H 3.278208 3.907051 3.767493 10.646646 4.105195 45 H 2.596549 4.192450 2.685318 8.939484 3.798378 46 H 5.619706 7.053532 2.930198 9.537901 6.699497 47 H 6.658084 7.845085 3.443720 10.479572 7.723107 48 H 5.901778 6.797167 4.136758 11.234242 6.777468 11 12 13 14 15 11 C 0.000000 12 C 2.507492 0.000000 13 C 3.426939 1.547503 0.000000 14 C 4.698551 2.530397 1.561129 0.000000 15 C 5.861104 3.896547 2.548969 1.529006 0.000000 16 C 5.369036 2.891656 2.505609 1.499202 2.477743 17 C 7.061191 4.642942 4.775900 3.903956 4.685747 18 C 6.700547 4.260872 4.244028 3.657667 4.329552 19 C 10.726433 8.843495 8.896626 8.886681 9.195253 20 C 7.537188 5.240657 5.257458 4.914581 5.441772 21 C 8.495633 6.283407 6.501576 6.128401 6.734157 22 C 9.452831 7.360926 7.564894 7.319995 7.836866 23 C 9.557508 7.552621 7.597666 7.512106 7.872113 24 C 8.716459 6.711551 6.566848 6.564447 6.804947 25 C 7.673514 5.513244 5.313567 5.206448 5.503891 26 C 3.272107 2.526763 1.516911 2.515673 3.005900 27 C 3.979679 3.630198 2.524335 3.557449 3.574425 28 C 4.563797 4.767140 3.792832 4.698192 4.578838 29 C 4.595424 5.104092 4.332911 5.070867 5.084125 30 C 3.987307 4.385669 3.832032 4.403618 4.703265 31 C 3.276388 3.084967 2.547517 3.130451 3.707536 32 H 3.119893 4.447628 5.127865 6.640191 7.571823 33 H 1.077384 2.827669 3.677450 4.707320 5.882588 34 H 4.652847 2.617254 1.920180 2.505693 3.040652 35 H 4.650623 2.758514 2.158494 1.090114 2.155236 36 H 7.931867 5.585981 5.826703 4.937436 5.690529 37 H 8.646756 6.439057 6.792887 6.298273 7.021399 38 H 10.263915 8.222191 8.525298 8.251435 8.816784 39 H 9.039304 7.172796 6.907056 7.035371 7.137402 40 H 7.155833 5.029519 4.594363 4.575019 4.723047 41 H 4.471114 3.882941 2.718491 3.785193 3.665335 42 H 5.418767 6.151035 5.412202 6.114644 6.041174 43 H 4.457497 5.044655 4.676066 5.090824 5.453517 44 H 2.653066 1.086915 2.180419 2.667933 4.137288 45 H 3.279073 1.087603 2.157068 2.840149 4.205570 46 H 6.161888 4.167622 2.765956 2.155793 1.088097 47 H 6.755828 4.689157 3.499580 2.165697 1.088619 48 H 5.811347 4.236013 2.803073 2.164681 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.425409 0.000000 18 C 2.222775 1.367128 0.000000 19 C 7.717340 6.598693 5.686109 0.000000 20 C 3.586004 2.530526 1.466151 4.220048 0.000000 21 C 4.711682 3.019424 2.496237 3.709493 1.398137 22 C 5.962643 4.395018 3.763842 2.447144 2.416661 23 C 6.306149 5.195538 4.258303 1.427813 2.792236 24 C 5.521382 4.933846 3.752536 2.448201 2.416609 25 C 4.140993 3.756438 2.478202 3.711444 1.397559 26 C 3.835266 6.192557 5.728592 10.280591 6.745022 27 C 4.832324 7.195246 6.543432 10.566938 7.381753 28 C 6.074867 8.472253 7.887049 11.912203 8.757767 29 C 6.521071 8.908566 8.512576 12.927071 9.528911 30 C 5.824398 8.126209 7.909461 12.702174 9.051467 31 C 4.494981 6.773407 6.558167 11.442458 7.717279 32 H 7.039823 8.459057 7.685554 10.041036 7.979466 33 H 5.485208 7.208777 7.030515 11.452469 8.019826 34 H 2.503648 4.249302 3.238409 7.107529 3.831383 35 H 2.116673 4.255869 4.324773 9.777414 5.690271 36 H 3.480403 1.076056 2.205487 6.594700 2.930948 37 H 4.819558 2.726486 2.720139 4.572629 2.154179 38 H 6.850001 5.056390 4.635802 2.664717 3.396908 39 H 6.159558 5.870826 4.619178 2.667142 3.396641 40 H 3.755859 4.023299 2.673797 4.583905 2.142620 41 H 4.855593 7.116031 6.287208 9.838415 6.944579 42 H 7.578585 9.968319 9.584857 13.950859 10.597861 43 H 6.467110 8.670232 8.595819 13.570306 9.808510 44 H 3.050654 4.666861 4.602593 9.546731 5.747200 45 H 2.621849 3.920350 3.444850 7.860528 4.307030 46 H 2.745750 4.790408 4.148549 8.479562 5.022508 47 H 2.700174 4.528975 4.396956 9.376834 5.560220 48 H 3.427233 5.715111 5.378402 10.156589 6.479548 21 22 23 24 25 21 C 0.000000 22 C 1.381194 0.000000 23 C 2.404696 1.398172 0.000000 24 C 2.780672 2.419161 1.396987 0.000000 25 C 2.407824 2.781466 2.405197 1.382456 0.000000 26 C 8.010449 9.054317 9.017915 7.917475 6.705564 27 C 8.711343 9.629389 9.397465 8.181052 7.086241 28 C 10.088224 11.011393 10.762528 9.527832 8.452537 29 C 10.816236 11.836509 11.716785 10.542343 9.389622 30 C 10.267555 11.381445 11.422411 10.346388 9.112520 31 C 8.909754 10.042612 10.138066 9.111313 7.850426 32 H 8.859779 9.422994 9.178456 8.326453 7.691809 33 H 8.965847 10.018740 10.224578 9.407347 8.281607 34 H 5.161863 6.039025 5.864703 4.735523 3.559311 35 H 6.795796 8.059340 8.379485 7.516664 6.144856 36 H 2.916147 4.237657 5.263259 5.278206 4.283543 37 H 1.081002 2.127647 3.379902 3.861484 3.391662 38 H 2.141451 1.080256 2.149756 3.396617 3.861688 39 H 3.860971 3.396955 2.148863 1.080315 2.142152 40 H 3.384470 3.861224 3.385782 2.138434 1.079798 41 H 8.297461 9.103389 8.738237 7.465177 6.468015 42 H 11.891435 12.903199 12.758012 11.564104 10.430516 43 H 10.972642 12.136858 12.263516 11.238031 9.974261 44 H 6.688003 7.863558 8.214866 7.471942 6.225742 45 H 5.276150 6.330551 6.569925 5.821103 4.656981 46 H 6.378094 7.351719 7.219065 6.058824 4.838065 47 H 6.761581 7.902700 8.040240 7.066835 5.765427 48 H 7.788488 8.875649 8.857926 7.737302 6.466792 26 27 28 29 30 26 C 0.000000 27 C 1.390842 0.000000 28 C 2.398655 1.382612 0.000000 29 C 2.816027 2.424465 1.382412 0.000000 30 C 2.437074 2.783414 2.377692 1.387731 0.000000 31 C 1.389658 2.373258 2.711950 2.385199 1.380110 32 H 5.183493 5.182825 5.782357 6.348293 6.342702 33 H 3.340237 4.224858 4.646635 4.370498 3.508222 34 H 3.183017 3.590407 4.972396 5.854282 5.615973 35 H 2.705438 3.936473 4.874056 4.942965 4.030482 36 H 7.235963 8.264003 9.534044 9.935012 9.104290 37 H 8.304173 9.142887 10.501402 11.113255 10.441448 38 H 10.027476 10.649623 12.032225 12.824570 12.320947 39 H 8.147563 8.229586 9.529065 10.638401 10.582137 40 H 5.892474 6.152784 7.500137 8.492518 8.311982 41 H 2.140567 1.078112 2.142557 3.396468 3.861432 42 H 3.895370 3.394929 2.139103 1.079619 2.158967 43 H 3.399962 3.862728 3.372343 2.159775 1.079916 44 H 2.887011 4.182730 5.160534 5.220508 4.249729 45 H 3.444928 4.433607 5.670266 6.125476 5.453000 46 H 3.359191 3.616839 4.722803 5.487924 5.324361 47 H 3.998257 4.617604 5.529447 5.916083 5.449250 48 H 2.664536 3.043432 3.800999 4.218034 3.951751 31 32 33 34 35 31 C 0.000000 32 H 5.784926 0.000000 33 H 2.897888 4.150035 0.000000 34 H 4.418031 5.319479 5.200115 0.000000 35 H 2.795798 7.020207 4.412447 3.510863 0.000000 36 H 7.755267 9.303794 8.052689 5.284453 5.196720 37 H 9.066055 9.275613 9.017870 5.699284 6.814715 38 H 10.967962 10.217483 10.811841 7.063284 8.930250 39 H 9.418714 8.366665 9.793653 5.001689 8.048079 40 H 7.106864 7.202948 7.770181 2.753714 5.593360 41 H 3.357589 5.080157 4.917396 3.149792 4.415068 42 H 3.376613 7.039591 5.143384 6.903033 5.941014 43 H 2.128565 7.028481 3.755590 6.533559 4.520534 44 H 2.960268 5.149506 2.562770 3.526833 2.457738 45 H 4.132077 4.662042 3.720873 2.376761 3.251341 46 H 4.351166 7.430383 6.361099 2.581160 3.053565 47 H 4.501219 8.586115 6.690165 3.872757 2.513859 48 H 3.199965 7.619243 5.749623 3.675959 2.478452 36 37 38 39 40 36 H 0.000000 37 H 2.283544 0.000000 38 H 4.694992 2.453450 0.000000 39 H 6.291101 4.941749 4.287088 0.000000 40 H 4.752813 4.282704 4.941461 2.469767 0.000000 41 H 8.189367 8.841158 10.147751 7.409373 5.483241 42 H 10.990031 12.191758 13.895902 11.621813 9.513995 43 H 9.595154 11.060908 13.042064 11.528032 9.220011 44 H 5.530420 6.675734 8.660019 8.024405 5.823768 45 H 4.820578 5.442169 7.169072 6.361031 4.323262 46 H 5.807046 6.822092 8.376485 6.278631 3.953153 47 H 5.430818 6.960005 8.834563 7.472862 5.096775 48 H 6.718925 8.081145 9.867299 7.989613 5.618366 41 42 43 44 45 41 H 0.000000 42 H 4.275929 0.000000 43 H 4.940800 2.519933 0.000000 44 H 4.640669 6.229935 4.702390 0.000000 45 H 4.474393 7.182396 6.118840 1.768791 0.000000 46 H 3.382033 6.440502 6.187218 4.648653 4.319713 47 H 4.731610 6.820512 6.074857 4.775410 4.899777 48 H 3.324446 5.108105 4.707141 4.427837 4.770882 46 47 48 46 H 0.000000 47 H 1.770494 0.000000 48 H 1.767593 1.767883 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393424 0.0703519 0.0656439 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.7056104673 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.6657879173 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65150.chk" B after Tr= -0.000013 -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= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3006 749. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3101 1487. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54787844 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 -0.000000273 0.000000526 -0.000000609 2 9 0.000000985 0.000001055 0.000000248 3 9 0.000001022 0.000000758 0.000000445 4 8 0.000000100 0.000000012 0.000000069 5 7 0.000000689 0.000000018 0.000000668 6 7 0.000000730 -0.000000531 0.000000931 7 7 0.000001164 -0.000000203 0.000001270 8 7 -0.000000433 -0.000000069 -0.000000334 9 7 -0.000002067 -0.000002312 -0.000000489 10 6 0.000001002 -0.000000542 0.000001224 11 6 0.000001154 0.000000138 0.000000961 12 6 0.000000436 0.000000073 0.000000356 13 6 0.000000342 0.000000388 0.000000094 14 6 0.000000120 0.000000628 -0.000000278 15 6 -0.000000062 0.000000830 -0.000000573 16 6 -0.000000302 0.000000403 -0.000000468 17 6 -0.000000594 0.000000019 -0.000000663 18 6 -0.000000740 -0.000000256 -0.000000417 19 6 -0.000001929 -0.000001896 -0.000000579 20 6 -0.000001028 -0.000000648 -0.000000578 21 6 -0.000001223 -0.000000910 -0.000000606 22 6 -0.000001502 -0.000001330 -0.000000569 23 6 -0.000001593 -0.000001497 -0.000000549 24 6 -0.000001385 -0.000001262 -0.000000479 25 6 -0.000001087 -0.000000867 -0.000000406 26 6 0.000000683 0.000000637 0.000000206 27 6 0.000000677 0.000000575 0.000000289 28 6 0.000000974 0.000000851 0.000000422 29 6 0.000001309 0.000001176 0.000000469 30 6 0.000001293 0.000001249 0.000000422 31 6 0.000000996 0.000000969 0.000000293 32 1 0.000001003 -0.000000823 0.000001408 33 1 0.000001343 0.000000394 0.000000950 34 1 -0.000000136 -0.000000148 -0.000000025 35 1 0.000000314 0.000000896 -0.000000264 36 1 -0.000000852 -0.000000034 -0.000000758 37 1 -0.000001196 -0.000000768 -0.000000603 38 1 -0.000001688 -0.000001506 -0.000000624 39 1 -0.000001424 -0.000001408 -0.000000419 40 1 -0.000000911 -0.000000672 -0.000000430 41 1 0.000000461 0.000000301 0.000000237 42 1 0.000001540 0.000001385 0.000000560 43 1 0.000001520 0.000001516 0.000000459 44 1 0.000000628 0.000000363 0.000000332 45 1 0.000000231 -0.000000133 0.000000295 46 1 -0.000000246 0.000000569 -0.000000575 47 1 -0.000000223 0.000001032 -0.000000832 48 1 0.000000176 0.000001055 -0.000000481 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002312 RMS 0.000000859 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000096 RMS 0.000000022 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= -2.05D-11 DEPred=-2.37D-11 R= 8.64D-01 Trust test= 8.64D-01 RLast= 7.66D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 ITU= 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00173 0.00196 0.00310 0.00371 0.00691 Eigenvalues --- 0.00860 0.01142 0.01376 0.01700 0.01776 Eigenvalues --- 0.01839 0.01878 0.01945 0.02113 0.02127 Eigenvalues --- 0.02183 0.02194 0.02222 0.02231 0.02237 Eigenvalues --- 0.02247 0.02257 0.02267 0.02281 0.02296 Eigenvalues --- 0.02310 0.02319 0.02320 0.02335 0.02404 Eigenvalues --- 0.02503 0.02589 0.02658 0.03770 0.04565 Eigenvalues --- 0.04861 0.05001 0.05392 0.05463 0.05590 Eigenvalues --- 0.05706 0.06019 0.06601 0.06758 0.07133 Eigenvalues --- 0.07617 0.08081 0.08322 0.09526 0.12798 Eigenvalues --- 0.15292 0.15551 0.15887 0.15922 0.15996 Eigenvalues --- 0.16001 0.16001 0.16003 0.16006 0.16021 Eigenvalues --- 0.16031 0.16130 0.16233 0.16700 0.17182 Eigenvalues --- 0.19021 0.19625 0.20968 0.22059 0.22245 Eigenvalues --- 0.22712 0.23006 0.23139 0.23777 0.24111 Eigenvalues --- 0.24488 0.24647 0.24897 0.25001 0.25008 Eigenvalues --- 0.25607 0.25786 0.26023 0.26425 0.27438 Eigenvalues --- 0.29720 0.29863 0.30634 0.30965 0.32535 Eigenvalues --- 0.33769 0.34294 0.34803 0.34988 0.35047 Eigenvalues --- 0.35136 0.35329 0.35526 0.35894 0.35955 Eigenvalues --- 0.35992 0.36022 0.36034 0.36084 0.36179 Eigenvalues --- 0.36504 0.36575 0.36637 0.37341 0.38356 Eigenvalues --- 0.39233 0.41306 0.41933 0.42929 0.43212 Eigenvalues --- 0.43499 0.44250 0.46140 0.46472 0.47200 Eigenvalues --- 0.47266 0.47540 0.48007 0.48353 0.48635 Eigenvalues --- 0.48856 0.50051 0.51082 0.52332 0.52822 Eigenvalues --- 0.53079 0.53695 0.54955 0.56202 0.60955 Eigenvalues --- 0.64658 0.68365 1.29424 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 139 138 137 136 135 134 133 132 131 130 RFO step: Lambda=-8.32327844D-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= 1.72891031D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002647 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27545 -0.00000 0.00000 -0.00000 -0.00000 3.27545 R2 3.23734 0.00000 0.00000 0.00000 0.00000 3.23734 R3 2.56532 -0.00000 0.00000 -0.00000 -0.00000 2.56532 R4 2.53478 0.00000 0.00000 0.00000 0.00000 2.53478 R5 2.65006 0.00000 0.00000 0.00000 0.00000 2.65006 R6 1.83392 0.00000 0.00000 0.00000 0.00000 1.83392 R7 2.54774 0.00000 0.00000 0.00000 0.00000 2.54775 R8 2.54093 -0.00000 0.00000 -0.00000 -0.00000 2.54093 R9 2.72097 0.00000 0.00000 0.00000 0.00000 2.72097 R10 2.49165 0.00000 0.00000 -0.00000 -0.00000 2.49165 R11 2.56303 0.00000 0.00000 0.00000 0.00000 2.56303 R12 2.48691 -0.00000 0.00000 -0.00000 -0.00000 2.48691 R13 2.45779 0.00000 0.00000 0.00000 0.00000 2.45779 R14 2.60049 -0.00000 0.00000 -0.00000 -0.00000 2.60049 R15 2.18994 0.00000 0.00000 0.00000 0.00000 2.18994 R16 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R17 2.03596 -0.00000 0.00000 -0.00000 -0.00000 2.03596 R18 2.92436 -0.00000 0.00000 -0.00000 -0.00000 2.92436 R19 2.05397 -0.00000 0.00000 -0.00000 -0.00000 2.05397 R20 2.05527 0.00000 0.00000 0.00000 0.00000 2.05527 R21 2.95011 0.00000 0.00000 0.00000 0.00000 2.95011 R22 2.86655 -0.00000 0.00000 -0.00000 -0.00000 2.86655 R23 2.88940 0.00000 0.00000 -0.00000 -0.00000 2.88940 R24 2.83308 -0.00000 0.00000 -0.00000 -0.00000 2.83308 R25 2.06002 -0.00000 0.00000 -0.00000 -0.00000 2.06002 R26 2.05621 0.00000 0.00000 -0.00000 -0.00000 2.05621 R27 2.05719 -0.00000 0.00000 -0.00000 -0.00000 2.05719 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58350 -0.00000 0.00000 -0.00000 -0.00000 2.58350 R30 2.03345 -0.00000 0.00000 0.00000 0.00000 2.03345 R31 2.77062 -0.00000 0.00000 -0.00000 -0.00000 2.77062 R32 2.69818 -0.00000 0.00000 0.00000 0.00000 2.69818 R33 2.64210 -0.00000 0.00000 -0.00000 -0.00000 2.64210 R34 2.64100 -0.00000 0.00000 -0.00000 -0.00000 2.64100 R35 2.61008 -0.00000 0.00000 0.00000 0.00000 2.61008 R36 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 R37 2.64216 -0.00000 0.00000 -0.00000 -0.00000 2.64216 R38 2.04139 -0.00000 0.00000 -0.00000 -0.00000 2.04139 R39 2.63992 -0.00000 0.00000 0.00000 0.00000 2.63992 R40 2.61246 -0.00000 0.00000 -0.00000 -0.00000 2.61246 R41 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R42 2.04052 0.00000 0.00000 0.00000 0.00000 2.04052 R43 2.62831 -0.00000 0.00000 -0.00000 -0.00000 2.62831 R44 2.62607 -0.00000 0.00000 0.00000 0.00000 2.62607 R45 2.61276 -0.00000 0.00000 0.00000 0.00000 2.61276 R46 2.03734 -0.00000 0.00000 -0.00000 -0.00000 2.03734 R47 2.61238 -0.00000 0.00000 -0.00000 -0.00000 2.61238 R48 2.62243 -0.00000 0.00000 0.00000 0.00000 2.62243 R49 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60803 -0.00000 0.00000 -0.00000 -0.00000 2.60803 R51 2.04075 -0.00000 0.00000 0.00000 0.00000 2.04075 A1 1.56128 0.00000 0.00000 0.00000 0.00000 1.56128 A2 1.86094 0.00000 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0.00000 -0.00000 -0.00000 -0.00302 D121 3.11986 -0.00000 0.00000 -0.00000 -0.00000 3.11986 D122 0.00151 -0.00000 0.00000 -0.00000 -0.00000 0.00151 D123 -0.01739 -0.00000 0.00000 -0.00000 -0.00000 -0.01739 D124 -3.13574 -0.00000 0.00000 0.00000 0.00000 -3.13574 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000167 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-6.032447D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901140 8.086298 6.690736 2 9 0 -1.728376 11.014370 3.034124 3 9 0 2.309248 9.219959 -0.088449 4 8 0 1.183031 8.321567 4.465794 5 7 0 1.082089 11.276542 4.991514 6 7 0 2.353287 11.065684 5.388075 7 7 0 2.189087 12.999853 4.228912 8 7 0 -0.473188 7.322530 6.508625 9 7 0 3.562746 4.012968 12.045122 10 6 0 2.973027 12.125810 4.907903 11 6 0 1.006445 12.426903 4.299483 12 6 0 0.044179 10.308589 5.234527 13 6 0 0.064052 9.132852 4.228538 14 6 0 -1.251562 8.307411 4.386440 15 6 0 -1.243517 7.077571 3.477986 16 6 0 -1.419504 7.883118 5.814507 17 6 0 -2.169780 7.365913 8.062217 18 6 0 -0.873564 7.026033 7.791394 19 6 0 2.812852 4.525953 11.325762 20 6 0 0.072008 6.389150 8.713279 21 6 0 -0.186703 6.321796 10.085620 22 6 0 0.705746 5.710525 10.944443 23 6 0 1.886734 5.156810 10.440904 24 6 0 2.159030 5.224950 9.072407 25 6 0 1.257255 5.835882 8.221086 26 6 0 0.181204 9.636757 2.802573 27 6 0 1.215638 9.197581 1.983115 28 6 0 1.303592 9.659268 0.682836 29 6 0 0.394445 10.553040 0.148338 30 6 0 -0.638785 11.002660 0.958322 31 6 0 -0.723227 10.538851 2.255417 32 1 0 4.028600 12.277145 5.059667 33 1 0 0.081358 12.794392 3.887265 34 1 0 1.035054 7.887703 5.321173 35 1 0 -2.084291 8.956760 4.115786 36 1 0 -2.728234 7.215797 8.969681 37 1 0 -1.085672 6.764934 10.490650 38 1 0 0.501091 5.664497 12.004137 39 1 0 3.072552 4.797574 8.685228 40 1 0 1.460681 5.884106 7.161720 41 1 0 1.945500 8.504580 2.369608 42 1 0 0.500687 10.889590 -0.871967 43 1 0 -1.373832 11.707980 0.599930 44 1 0 -0.910531 10.826667 5.195702 45 1 0 0.187949 9.910935 6.236566 46 1 0 -0.383963 6.452755 3.711926 47 1 0 -2.151496 6.493584 3.618070 48 1 0 -1.181161 7.376817 2.433267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829058 0.000000 3 F 8.625003 5.410432 0.000000 4 O 4.656841 4.216297 4.776673 0.000000 5 N 5.378766 3.434942 5.616180 3.003073 0.000000 6 N 6.179213 4.712079 5.779355 3.122543 1.348209 7 N 7.490928 4.551502 5.739481 4.791098 2.185591 8 N 2.551755 5.222772 7.406995 2.813236 4.511621 9 N 9.329699 12.578302 13.263015 9.037327 10.424325 10 C 7.348605 5.181654 5.817912 4.227507 2.074583 11 C 6.310956 3.328006 5.588894 4.112497 1.344604 12 C 3.966614 2.912362 5.886401 2.415820 1.439876 13 C 3.993752 2.859988 4.866710 1.402351 2.492778 14 C 2.842496 3.063289 5.791092 2.435926 3.824628 15 C 3.753266 3.991302 5.470962 2.900246 5.032948 16 C 1.733293 4.198890 7.108842 2.963857 4.295418 17 C 1.713126 6.227985 9.483276 5.008879 5.941118 18 C 2.539030 6.266511 8.776989 4.119175 5.452589 19 C 8.173691 11.466193 12.351985 8.007632 9.417468 20 C 3.976254 7.542337 9.512578 4.796846 6.225624 21 C 4.691147 8.609332 10.869259 6.120269 7.218674 22 C 6.062008 9.829999 11.688116 7.001303 8.158403 23 C 6.750510 10.111401 11.294024 6.798001 8.233737 24 C 6.282117 9.224434 9.995196 5.635823 7.378026 25 C 4.969768 7.914247 9.033661 4.504038 6.329423 26 C 5.198324 2.365994 3.613904 2.345141 2.879575 27 C 6.351733 3.615600 2.342618 2.632900 3.659288 28 C 7.499925 4.069113 1.341349 4.014318 4.607532 29 C 7.729726 3.612056 2.345132 4.923592 4.944963 30 C 6.817916 2.344418 3.600646 4.775942 4.393524 31 C 5.516373 1.357507 4.053282 3.665506 3.359997 32 H 8.261046 6.232190 6.229418 4.908824 3.112520 33 H 6.238661 2.677959 5.791923 4.642687 2.127133 34 H 4.172381 4.758486 5.715110 0.970468 3.405161 35 H 2.838189 2.351686 6.086711 3.346845 4.021722 36 H 2.445660 7.117564 10.556638 6.066771 6.843538 37 H 4.413759 8.606426 11.378487 6.623369 7.436013 38 H 6.758145 10.679551 12.733475 8.021950 9.000527 39 H 7.104836 9.676386 9.854823 5.813127 7.718970 40 H 4.908865 7.316198 8.025767 3.645041 5.825075 41 H 6.506691 4.498666 2.585754 2.238046 3.911988 42 H 8.753591 4.499093 2.583111 5.962552 5.904928 43 H 7.248943 2.555797 4.497688 5.740231 5.050119 44 H 3.702334 2.318733 6.393023 3.345339 2.052953 45 H 3.616358 3.891723 6.706949 2.579130 2.052930 46 H 4.228233 4.803665 5.417901 2.552694 5.201498 47 H 3.541183 4.577940 6.408561 3.896053 5.934569 48 H 4.646260 3.727233 4.683928 3.257778 5.184090 6 7 8 9 10 6 N 0.000000 7 N 2.260892 0.000000 8 N 4.822426 6.672091 0.000000 9 N 9.773426 11.989336 7.608860 0.000000 10 C 1.318526 1.356297 6.124558 10.821547 0.000000 11 C 2.202711 1.316014 5.755368 11.718528 2.080451 12 C 2.434902 3.585358 3.287483 9.919645 3.462243 13 C 3.212626 4.412423 2.960523 9.977628 4.228649 14 C 4.648255 5.820816 2.465670 10.013751 5.718325 15 C 5.700042 6.886224 3.136588 10.290178 6.731168 16 C 4.954243 6.458871 1.300605 8.866872 6.173872 17 C 6.426311 8.089204 2.300859 7.743876 7.684710 18 C 5.701516 7.599844 1.376120 6.844969 7.008460 19 C 8.845079 11.070743 6.467125 1.158867 9.948488 20 C 6.175045 8.263956 2.455389 5.378909 7.470346 21 C 7.143035 9.194664 3.725376 4.819617 8.395191 22 C 7.890840 10.021625 4.864661 3.500806 9.095948 23 C 7.788680 10.009674 5.071724 2.586678 8.964435 24 C 6.908416 9.160211 4.231004 3.503762 8.101084 25 C 6.047980 8.253983 2.852556 4.823023 7.313293 26 C 3.666688 4.168508 4.417997 11.335190 4.292095 27 C 4.046950 4.522000 5.181525 11.559979 4.496368 28 C 5.021866 4.951593 6.523581 12.887437 5.169336 29 C 5.617357 5.085147 7.186253 13.940736 5.637033 30 C 5.345949 4.762604 6.661579 13.763203 5.468623 31 C 4.422220 4.293342 5.338260 12.521782 4.818341 32 H 2.093362 2.143891 6.849365 10.830985 1.077111 33 H 3.225295 2.145101 6.092645 12.481350 3.138543 34 H 3.441188 5.353402 2.001064 8.161757 4.678471 35 H 5.075271 5.883975 3.315425 10.918080 6.020531 36 H 7.312413 8.950432 3.339673 7.700187 8.550476 37 H 7.507274 9.423780 4.067256 5.621164 8.739514 38 H 8.739321 10.821779 5.822280 3.478930 9.910377 39 H 7.118832 9.376388 4.866752 3.484937 8.245068 40 H 5.548992 7.730835 2.497088 5.636261 6.806303 41 H 3.979533 4.870711 4.937486 10.789144 4.540050 42 H 6.530793 5.772597 8.255029 14.950429 6.406840 43 H 6.101664 5.247175 7.413233 14.648394 6.134199 44 H 3.278208 3.907051 3.767495 10.646655 4.105195 45 H 2.596550 4.192450 2.685323 8.939496 3.798378 46 H 5.619708 7.053535 2.930187 9.537884 6.699500 47 H 6.658084 7.845083 3.443716 10.479562 7.723107 48 H 5.901775 6.797165 4.136752 11.234228 6.777465 11 12 13 14 15 11 C 0.000000 12 C 2.507492 0.000000 13 C 3.426939 1.547503 0.000000 14 C 4.698550 2.530397 1.561129 0.000000 15 C 5.861104 3.896546 2.548969 1.529006 0.000000 16 C 5.369033 2.891653 2.505608 1.499202 2.477743 17 C 7.061175 4.642929 4.775895 3.903957 4.685752 18 C 6.700543 4.260868 4.244026 3.657666 4.329551 19 C 10.726450 8.843505 8.896630 8.886680 9.195242 20 C 7.537190 5.240658 5.257458 4.914580 5.441767 21 C 8.495606 6.283385 6.501563 6.128396 6.734157 22 C 9.452812 7.360911 7.564885 7.319992 7.836863 23 C 9.557522 7.552628 7.597669 7.512105 7.872104 24 C 8.716502 6.711580 6.566864 6.564449 6.804931 25 C 7.673554 5.513274 5.313585 5.206450 5.503876 26 C 3.272106 2.526763 1.516911 2.515673 3.005901 27 C 3.979679 3.630198 2.524335 3.557450 3.574427 28 C 4.563796 4.767140 3.792832 4.698192 4.578841 29 C 4.595422 5.104092 4.332911 5.070867 5.084128 30 C 3.987305 4.385669 3.832032 4.403618 4.703268 31 C 3.276386 3.084968 2.547517 3.130451 3.707538 32 H 3.119893 4.447628 5.127865 6.640191 7.571823 33 H 1.077384 2.827669 3.677450 4.707319 5.882588 34 H 4.652850 2.617256 1.920181 2.505692 3.040648 35 H 4.650622 2.758516 2.158494 1.090113 2.155236 36 H 7.931847 5.585966 5.826697 4.937436 5.690536 37 H 8.646699 6.439013 6.792861 6.298265 7.021404 38 H 10.263879 8.222164 8.525282 8.251430 8.816784 39 H 9.039371 7.172842 6.907084 7.035375 7.137381 40 H 7.155902 5.029573 4.594398 4.575025 4.723023 41 H 4.471114 3.882941 2.718491 3.785194 3.665336 42 H 5.418765 6.151035 5.412202 6.114644 6.041178 43 H 4.457495 5.044655 4.676066 5.090824 5.453520 44 H 2.653066 1.086915 2.180419 2.667932 4.137288 45 H 3.279073 1.087603 2.157068 2.840149 4.205569 46 H 6.161891 4.167622 2.765958 2.155793 1.088097 47 H 6.755827 4.689156 3.499580 2.165697 1.088619 48 H 5.811347 4.236012 2.803071 2.164681 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.425410 0.000000 18 C 2.222774 1.367128 0.000000 19 C 7.717339 6.598691 5.686108 0.000000 20 C 3.586004 2.530526 1.466151 4.220047 0.000000 21 C 4.711679 3.019426 2.496237 3.709493 1.398137 22 C 5.962641 4.395018 3.763841 2.447143 2.416661 23 C 6.306148 5.195536 4.258302 1.427813 2.792236 24 C 5.521384 4.933843 3.752536 2.448201 2.416609 25 C 4.140994 3.756435 2.478202 3.711443 1.397559 26 C 3.835266 6.192552 5.728590 10.280596 6.745022 27 C 4.832324 7.195244 6.543431 10.566942 7.381754 28 C 6.074867 8.472251 7.887048 11.912207 8.757767 29 C 6.521071 8.908563 8.512574 12.927075 9.528911 30 C 5.824397 8.126203 7.909459 12.702178 9.051467 31 C 4.494980 6.773401 6.558165 11.442463 7.717279 32 H 7.039822 8.459044 7.685553 10.041065 7.979473 33 H 5.485204 7.208760 7.030510 11.452484 8.019827 34 H 2.503648 4.249299 3.238408 7.107533 3.831384 35 H 2.116673 4.255869 4.324773 9.777414 5.690272 36 H 3.480404 1.076056 2.205487 6.594696 2.930946 37 H 4.819553 2.726491 2.720137 4.572630 2.154179 38 H 6.849998 5.056392 4.635802 2.664717 3.396907 39 H 6.159561 5.870822 4.619177 2.667141 3.396641 40 H 3.755862 4.023294 2.673796 4.583906 2.142620 41 H 4.855595 7.116030 6.287208 9.838419 6.944579 42 H 7.578585 9.968316 9.584856 13.950864 10.597862 43 H 6.467108 8.670225 8.595816 13.570311 9.808509 44 H 3.050649 4.666844 4.602587 9.546739 5.747199 45 H 2.621847 3.920334 3.444846 7.860539 4.307031 46 H 2.745748 4.790410 4.148544 8.479546 5.022498 47 H 2.700176 4.528988 4.396958 9.376824 5.560218 48 H 3.427234 5.715116 5.378400 10.156576 6.479542 21 22 23 24 25 21 C 0.000000 22 C 1.381194 0.000000 23 C 2.404696 1.398172 0.000000 24 C 2.780673 2.419161 1.396987 0.000000 25 C 2.407824 2.781466 2.405197 1.382456 0.000000 26 C 8.010436 9.054308 9.017918 7.917491 6.705581 27 C 8.711331 9.629380 9.397468 8.181067 7.086257 28 C 10.088213 11.011384 10.762531 9.527847 8.452552 29 C 10.816225 11.836500 11.716788 10.542358 9.389636 30 C 10.267542 11.381435 11.422414 10.346404 9.112535 31 C 8.909740 10.042603 10.138069 9.111328 7.850441 32 H 8.859750 9.422975 9.178479 8.326514 7.691865 33 H 8.965821 10.018722 10.224589 9.407384 8.281642 34 H 5.161851 6.039016 5.864706 4.735539 3.559331 35 H 6.795792 8.059337 8.379486 7.516667 6.144860 36 H 2.916151 4.237659 5.263255 5.278199 4.283537 37 H 1.081002 2.127648 3.379902 3.861484 3.391662 38 H 2.141451 1.080256 2.149756 3.396617 3.861688 39 H 3.860971 3.396955 2.148863 1.080315 2.142152 40 H 3.384470 3.861224 3.385783 2.138434 1.079798 41 H 8.297450 9.103381 8.738240 7.465192 6.468031 42 H 11.891423 12.903190 12.758015 11.564118 10.430531 43 H 10.972628 12.136848 12.263519 11.238046 9.974276 44 H 6.687981 7.863542 8.214872 7.471967 6.225768 45 H 5.276125 6.330535 6.569934 5.821135 4.657015 46 H 6.378090 7.351713 7.219050 6.058802 4.838042 47 H 6.761591 7.902705 8.040231 7.066814 5.765406 48 H 7.788486 8.875644 8.857915 7.737286 6.466776 26 27 28 29 30 26 C 0.000000 27 C 1.390842 0.000000 28 C 2.398655 1.382612 0.000000 29 C 2.816027 2.424465 1.382412 0.000000 30 C 2.437074 2.783414 2.377692 1.387731 0.000000 31 C 1.389658 2.373258 2.711950 2.385199 1.380110 32 H 5.183491 5.182822 5.782352 6.348288 6.342698 33 H 3.340238 4.224859 4.646636 4.370499 3.508221 34 H 3.183017 3.590407 4.972396 5.854282 5.615973 35 H 2.705437 3.936473 4.874055 4.942963 4.030480 36 H 7.235958 8.264000 9.534042 9.935008 9.104284 37 H 8.304148 9.142864 10.501380 11.113231 10.441422 38 H 10.027460 10.649608 12.032209 12.824554 12.320930 39 H 8.147590 8.229612 9.529091 10.638427 10.582163 40 H 5.892505 6.152814 7.500165 8.492546 8.312009 41 H 2.140567 1.078112 2.142557 3.396468 3.861432 42 H 3.895370 3.394929 2.139103 1.079619 2.158967 43 H 3.399962 3.862728 3.372343 2.159775 1.079916 44 H 2.887012 4.182731 5.160535 5.220509 4.249730 45 H 3.444928 4.433607 5.670266 6.125476 5.453000 46 H 3.359197 3.616847 4.722812 5.487933 5.324368 47 H 3.998257 4.617605 5.529448 5.916083 5.449250 48 H 2.664536 3.043430 3.800999 4.218036 3.951755 31 32 33 34 35 31 C 0.000000 32 H 5.784924 0.000000 33 H 2.897887 4.150035 0.000000 34 H 4.418031 5.319484 5.200118 0.000000 35 H 2.795796 7.020207 4.412446 3.510863 0.000000 36 H 7.755261 9.303777 8.052669 5.284449 5.196721 37 H 9.066029 9.275550 9.017817 5.699262 6.814707 38 H 10.967945 10.217441 10.811808 7.063269 8.930245 39 H 9.418740 8.366762 9.793712 5.001716 8.048085 40 H 7.106892 7.203041 7.770241 2.753756 5.593367 41 H 3.357589 5.080155 4.917397 3.149792 4.415068 42 H 3.376613 7.039585 5.143384 6.903033 5.941012 43 H 2.128565 7.028476 3.755589 6.533559 4.520532 44 H 2.960269 5.149506 2.562770 3.526834 2.457739 45 H 4.132077 4.662043 3.720874 2.376763 3.251343 46 H 4.351172 7.430386 6.361103 2.581155 3.053565 47 H 4.501218 8.586115 6.690164 3.872755 2.513857 48 H 3.199968 7.619239 5.749625 3.675950 2.478454 36 37 38 39 40 36 H 0.000000 37 H 2.283558 0.000000 38 H 4.694997 2.453451 0.000000 39 H 6.291092 4.941749 4.287088 0.000000 40 H 4.752803 4.282704 4.941461 2.469768 0.000000 41 H 8.189366 8.841137 10.147736 7.409400 5.483273 42 H 10.990028 12.191735 13.895886 11.621839 9.514021 43 H 9.595147 11.060881 13.042046 11.528057 9.220037 44 H 5.530402 6.675689 8.659992 8.024445 5.823813 45 H 4.820561 5.442120 7.169042 6.361080 4.323322 46 H 5.807050 6.822093 8.376481 6.278603 3.953120 47 H 5.430833 6.960026 8.834575 7.472832 5.096739 48 H 6.718933 8.081147 9.867297 7.989592 5.618344 41 42 43 44 45 41 H 0.000000 42 H 4.275929 0.000000 43 H 4.940800 2.519933 0.000000 44 H 4.640669 6.229936 4.702391 0.000000 45 H 4.474392 7.182396 6.118840 1.768791 0.000000 46 H 3.382041 6.440511 6.187225 4.648653 4.319711 47 H 4.731611 6.820512 6.074855 4.775409 4.899777 48 H 3.324442 5.108107 4.707146 4.427838 4.770880 46 47 48 46 H 0.000000 47 H 1.770494 0.000000 48 H 1.767592 1.767883 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393428 0.0703517 0.0656439 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.7057128745 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.6658903203 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65150.chk" B after Tr= 0.000013 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= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 199 130. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2610 29. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54787844 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 -0.000000306 0.000000515 -0.000000557 2 9 0.000000967 0.000001062 0.000000255 3 9 0.000000967 0.000000777 0.000000489 4 8 0.000000087 0.000000049 0.000000073 5 7 0.000000848 -0.000000320 0.000000823 6 7 0.000000461 -0.000000383 0.000000829 7 7 0.000001459 -0.000000136 0.000001361 8 7 -0.000000426 -0.000000003 -0.000000496 9 7 -0.000002174 -0.000002266 -0.000000589 10 6 0.000000934 -0.000000505 0.000001133 11 6 0.000001209 0.000000103 0.000000982 12 6 0.000000532 0.000000253 0.000000376 13 6 0.000000352 0.000000182 0.000000107 14 6 0.000000073 0.000000660 -0.000000280 15 6 -0.000000067 0.000000824 -0.000000591 16 6 -0.000000136 0.000000313 -0.000000327 17 6 -0.000000818 0.000000046 -0.000000619 18 6 -0.000000717 -0.000000167 -0.000000641 19 6 -0.000001787 -0.000001923 -0.000000444 20 6 -0.000000999 -0.000000697 -0.000000451 21 6 -0.000001272 -0.000000931 -0.000000495 22 6 -0.000001583 -0.000001320 -0.000000578 23 6 -0.000001558 -0.000001555 -0.000000509 24 6 -0.000001297 -0.000001282 -0.000000435 25 6 -0.000001062 -0.000000809 -0.000000559 26 6 0.000000639 0.000000662 0.000000272 27 6 0.000000700 0.000000566 0.000000272 28 6 0.000001107 0.000000789 0.000000343 29 6 0.000001262 0.000001199 0.000000479 30 6 0.000001286 0.000001275 0.000000384 31 6 0.000000991 0.000000990 0.000000299 32 1 0.000000953 -0.000000829 0.000001393 33 1 0.000001198 0.000000429 0.000000889 34 1 -0.000000136 -0.000000146 -0.000000031 35 1 0.000000316 0.000000910 -0.000000274 36 1 -0.000000865 -0.000000018 -0.000000774 37 1 -0.000001186 -0.000000819 -0.000000619 38 1 -0.000001705 -0.000001529 -0.000000614 39 1 -0.000001382 -0.000001395 -0.000000444 40 1 -0.000000900 -0.000000649 -0.000000421 41 1 0.000000467 0.000000282 0.000000240 42 1 0.000001541 0.000001387 0.000000551 43 1 0.000001528 0.000001515 0.000000456 44 1 0.000000583 0.000000375 0.000000339 45 1 0.000000212 -0.000000152 0.000000290 46 1 -0.000000238 0.000000575 -0.000000567 47 1 -0.000000214 0.000001027 -0.000000831 48 1 0.000000154 0.000001066 -0.000000489 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002266 RMS 0.000000861 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 0.000000040 Search for a local minimum. Step number 140 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 140 DE= 9.09D-12 DEPred=-6.03D-12 R=-1.51D+00 Trust test=-1.51D+00 RLast= 7.53D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 ITU= -1 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00173 0.00196 0.00310 0.00371 0.00691 Eigenvalues --- 0.00860 0.01142 0.01376 0.01700 0.01776 Eigenvalues --- 0.01839 0.01878 0.01945 0.02113 0.02127 Eigenvalues --- 0.02183 0.02194 0.02222 0.02231 0.02237 Eigenvalues --- 0.02247 0.02257 0.02267 0.02281 0.02296 Eigenvalues --- 0.02310 0.02319 0.02320 0.02335 0.02404 Eigenvalues --- 0.02503 0.02589 0.02658 0.03770 0.04565 Eigenvalues --- 0.04861 0.05001 0.05392 0.05463 0.05590 Eigenvalues --- 0.05706 0.06019 0.06601 0.06758 0.07133 Eigenvalues --- 0.07617 0.08081 0.08322 0.09526 0.12798 Eigenvalues --- 0.15292 0.15551 0.15887 0.15922 0.15996 Eigenvalues --- 0.16001 0.16001 0.16003 0.16006 0.16021 Eigenvalues --- 0.16031 0.16130 0.16233 0.16700 0.17182 Eigenvalues --- 0.19021 0.19625 0.20968 0.22059 0.22245 Eigenvalues --- 0.22712 0.23006 0.23139 0.23777 0.24111 Eigenvalues --- 0.24488 0.24647 0.24897 0.25001 0.25008 Eigenvalues --- 0.25607 0.25786 0.26023 0.26425 0.27438 Eigenvalues --- 0.29720 0.29863 0.30634 0.30965 0.32535 Eigenvalues --- 0.33769 0.34294 0.34803 0.34988 0.35047 Eigenvalues --- 0.35136 0.35329 0.35526 0.35894 0.35955 Eigenvalues --- 0.35992 0.36022 0.36034 0.36084 0.36179 Eigenvalues --- 0.36504 0.36575 0.36637 0.37341 0.38356 Eigenvalues --- 0.39233 0.41306 0.41933 0.42929 0.43212 Eigenvalues --- 0.43499 0.44250 0.46140 0.46472 0.47200 Eigenvalues --- 0.47266 0.47540 0.48007 0.48353 0.48635 Eigenvalues --- 0.48856 0.50051 0.51082 0.52332 0.52822 Eigenvalues --- 0.53079 0.53695 0.54955 0.56202 0.60955 Eigenvalues --- 0.64658 0.68365 1.29424 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 140 139 138 137 136 135 134 133 132 131 RFO step: Lambda=-3.25921530D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72891032D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005435 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27545 0.00000 0.00000 0.00000 0.00000 3.27545 R2 3.23734 -0.00000 0.00000 -0.00000 -0.00000 3.23734 R3 2.56532 0.00000 0.00000 0.00000 0.00000 2.56532 R4 2.53478 -0.00000 0.00000 -0.00000 -0.00000 2.53478 R5 2.65006 -0.00000 0.00000 -0.00000 -0.00000 2.65006 R6 1.83392 0.00000 0.00000 0.00000 0.00000 1.83392 R7 2.54775 -0.00000 0.00000 -0.00000 -0.00000 2.54774 R8 2.54093 0.00000 0.00000 0.00000 0.00000 2.54093 R9 2.72097 -0.00000 0.00000 -0.00000 -0.00000 2.72097 R10 2.49165 0.00000 0.00000 0.00000 0.00000 2.49165 R11 2.56303 -0.00000 0.00000 -0.00000 -0.00000 2.56303 R12 2.48691 0.00000 0.00000 0.00000 0.00000 2.48691 R13 2.45779 -0.00000 0.00000 -0.00000 -0.00000 2.45779 R14 2.60049 0.00000 0.00000 0.00000 0.00000 2.60049 R15 2.18994 -0.00000 0.00000 -0.00000 -0.00000 2.18994 R16 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R17 2.03596 0.00000 0.00000 0.00000 0.00000 2.03596 R18 2.92436 0.00000 0.00000 0.00000 0.00000 2.92436 R19 2.05397 0.00000 0.00000 -0.00000 -0.00000 2.05397 R20 2.05527 0.00000 0.00000 -0.00000 -0.00000 2.05527 R21 2.95011 -0.00000 0.00000 -0.00000 -0.00000 2.95011 R22 2.86655 0.00000 0.00000 0.00000 0.00000 2.86655 R23 2.88940 0.00000 0.00000 0.00000 0.00000 2.88940 R24 2.83308 -0.00000 0.00000 0.00000 0.00000 2.83308 R25 2.06002 0.00000 0.00000 0.00000 0.00000 2.06002 R26 2.05621 0.00000 0.00000 0.00000 0.00000 2.05621 R27 2.05719 -0.00000 0.00000 -0.00000 -0.00000 2.05719 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58350 0.00000 0.00000 0.00000 0.00000 2.58350 R30 2.03345 -0.00000 0.00000 -0.00000 -0.00000 2.03345 R31 2.77062 0.00000 0.00000 0.00000 0.00000 2.77062 R32 2.69818 0.00000 0.00000 -0.00000 -0.00000 2.69818 R33 2.64210 0.00000 0.00000 0.00000 0.00000 2.64210 R34 2.64100 0.00000 0.00000 0.00000 0.00000 2.64100 R35 2.61008 0.00000 0.00000 -0.00000 -0.00000 2.61008 R36 2.04280 -0.00000 0.00000 -0.00000 -0.00000 2.04280 R37 2.64216 0.00000 0.00000 0.00000 0.00000 2.64216 R38 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R39 2.63992 0.00000 0.00000 -0.00000 -0.00000 2.63992 R40 2.61246 0.00000 0.00000 0.00000 0.00000 2.61246 R41 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R42 2.04052 -0.00000 0.00000 -0.00000 -0.00000 2.04052 R43 2.62831 0.00000 0.00000 0.00000 0.00000 2.62831 R44 2.62607 0.00000 0.00000 -0.00000 -0.00000 2.62607 R45 2.61276 0.00000 0.00000 -0.00000 -0.00000 2.61276 R46 2.03734 0.00000 0.00000 0.00000 0.00000 2.03734 R47 2.61238 0.00000 0.00000 0.00000 0.00000 2.61238 R48 2.62243 0.00000 0.00000 -0.00000 -0.00000 2.62243 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60803 0.00000 0.00000 0.00000 0.00000 2.60803 R51 2.04075 -0.00000 0.00000 -0.00000 -0.00000 2.04074 A1 1.56128 0.00000 0.00000 -0.00000 -0.00000 1.56128 A2 1.86094 0.00000 0.00000 -0.00000 -0.00000 1.86094 A3 1.91584 -0.00000 0.00000 -0.00000 -0.00000 1.91584 A4 2.12337 0.00000 0.00000 0.00000 0.00000 2.12337 A5 2.24138 0.00000 0.00000 0.00000 0.00000 2.24138 A6 1.78269 0.00000 0.00000 0.00000 0.00000 1.78269 A7 1.78443 -0.00000 0.00000 -0.00000 -0.00000 1.78443 A8 1.95915 -0.00000 0.00000 0.00000 0.00000 1.95915 A9 2.01394 0.00000 0.00000 0.00000 0.00000 2.01394 A10 2.12032 -0.00000 0.00000 0.00000 0.00000 2.12032 A11 2.14890 -0.00000 0.00000 -0.00000 -0.00000 2.14890 A12 1.92785 0.00000 0.00000 0.00000 0.00000 1.92785 A13 2.13772 -0.00000 0.00000 -0.00000 -0.00000 2.13772 A14 2.21756 0.00000 0.00000 0.00000 0.00000 2.21756 A15 1.97336 -0.00000 0.00000 -0.00000 -0.00000 1.97336 A16 1.88252 0.00000 0.00000 0.00000 0.00000 1.88252 A17 1.88178 0.00000 0.00000 0.00000 0.00000 1.88178 A18 1.92858 0.00000 0.00000 0.00000 0.00000 1.92858 A19 1.89594 0.00000 0.00000 0.00000 0.00000 1.89594 A20 1.90001 -0.00000 0.00000 -0.00000 -0.00000 1.90001 A21 1.91750 -0.00000 0.00000 0.00000 0.00000 1.91750 A22 1.92777 -0.00000 0.00000 0.00000 0.00000 1.92777 A23 1.86460 0.00000 0.00000 -0.00000 -0.00000 1.86460 A24 1.90196 0.00000 0.00000 0.00000 0.00000 1.90196 A25 1.93874 -0.00000 0.00000 -0.00000 -0.00000 1.93874 A26 1.91326 -0.00000 0.00000 -0.00000 -0.00000 1.91326 A27 1.93988 -0.00000 0.00000 0.00000 0.00000 1.93988 A28 1.91813 0.00000 0.00000 0.00000 0.00000 1.91813 A29 1.87935 0.00000 0.00000 -0.00000 -0.00000 1.87935 A30 1.91655 -0.00000 0.00000 -0.00000 -0.00000 1.91655 A31 1.91307 -0.00000 0.00000 -0.00000 -0.00000 1.91307 A32 1.89601 -0.00000 0.00000 -0.00000 -0.00000 1.89601 A33 1.91589 -0.00000 0.00000 -0.00000 -0.00000 1.91589 A34 1.92905 0.00000 0.00000 0.00000 0.00000 1.92905 A35 1.92775 -0.00000 0.00000 -0.00000 -0.00000 1.92775 A36 1.89987 0.00000 0.00000 0.00000 0.00000 1.89987 A37 1.89542 0.00000 0.00000 0.00000 0.00000 1.89543 A38 1.89522 -0.00000 0.00000 -0.00000 -0.00000 1.89522 A39 1.98525 0.00000 0.00000 -0.00000 -0.00000 1.98525 A40 2.14614 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2.09695 A59 2.09223 -0.00000 0.00000 -0.00000 -0.00000 2.09222 A60 2.09169 -0.00000 0.00000 0.00000 0.00000 2.09169 A61 2.09049 0.00000 0.00000 0.00000 0.00000 2.09049 A62 2.10100 -0.00000 0.00000 -0.00000 -0.00000 2.10100 A63 2.10747 -0.00000 0.00000 0.00000 0.00000 2.10747 A64 2.08015 0.00000 0.00000 0.00000 0.00000 2.08015 A65 2.09555 0.00000 0.00000 -0.00000 -0.00000 2.09555 A66 2.10181 -0.00000 0.00000 -0.00000 -0.00000 2.10180 A67 2.13590 0.00000 0.00000 0.00000 0.00000 2.13590 A68 2.04547 -0.00000 0.00000 -0.00000 -0.00000 2.04547 A69 2.08975 0.00000 0.00000 0.00000 0.00000 2.08975 A70 2.08893 -0.00000 0.00000 -0.00000 -0.00000 2.08893 A71 2.10449 -0.00000 0.00000 -0.00000 -0.00000 2.10449 A72 2.07042 0.00000 0.00000 0.00000 0.00000 2.07042 A73 2.07429 0.00000 0.00000 0.00000 0.00000 2.07429 A74 2.13847 -0.00000 0.00000 -0.00000 -0.00000 2.13847 A75 2.06400 0.00000 0.00000 0.00000 0.00000 2.06400 A76 2.09697 -0.00000 0.00000 -0.00000 -0.00000 2.09697 A77 2.12219 -0.00000 0.00000 -0.00000 -0.00000 2.12219 A78 2.07743 0.00000 0.00000 -0.00000 -0.00000 2.07743 A79 2.12314 -0.00000 0.00000 -0.00000 -0.00000 2.12314 A80 2.08261 0.00000 0.00000 0.00000 0.00000 2.08261 A81 2.07537 0.00000 0.00000 0.00000 0.00000 2.07537 A82 2.05636 -0.00000 0.00000 -0.00000 -0.00000 2.05636 A83 2.15123 -0.00000 0.00000 0.00000 0.00000 2.15123 A84 3.14006 0.00000 0.00000 0.00000 0.00000 3.14006 A85 3.14321 0.00000 0.00000 0.00000 0.00000 3.14322 D1 -0.00011 -0.00000 0.00000 -0.00000 -0.00000 -0.00011 D2 3.13486 -0.00000 0.00000 -0.00001 -0.00001 3.13485 D3 0.00582 0.00000 0.00000 0.00000 0.00000 0.00582 D4 -3.11403 0.00000 0.00000 -0.00001 -0.00001 -3.11403 D5 1.19293 0.00000 0.00000 -0.00001 -0.00001 1.19292 D6 -0.90578 -0.00000 0.00000 -0.00001 -0.00001 -0.90578 D7 -2.98556 0.00000 0.00000 -0.00001 -0.00001 -2.98557 D8 0.00637 -0.00000 0.00000 -0.00000 -0.00000 0.00637 D9 3.07665 -0.00000 0.00000 0.00000 0.00000 3.07666 D10 -0.00848 -0.00000 0.00000 0.00000 0.00000 -0.00848 D11 -3.13962 0.00000 0.00000 0.00000 0.00000 -3.13962 D12 -3.07259 -0.00000 0.00000 -0.00000 -0.00000 -3.07259 D13 0.07945 -0.00000 0.00000 -0.00000 -0.00000 0.07945 D14 -1.38410 0.00000 0.00000 -0.00000 -0.00000 -1.38410 D15 2.76128 0.00000 0.00000 -0.00000 -0.00000 2.76128 D16 0.71209 -0.00000 0.00000 -0.00000 -0.00000 0.71209 D17 1.67181 0.00000 0.00000 0.00000 0.00000 1.67181 D18 -0.46600 0.00000 0.00000 0.00000 0.00000 -0.46600 D19 -2.51518 -0.00000 0.00000 0.00000 0.00000 -2.51518 D20 -0.00246 0.00000 0.00000 0.00000 0.00000 -0.00246 D21 3.13092 0.00000 0.00000 0.00000 0.00000 3.13093 D22 -0.00238 -0.00000 0.00000 -0.00000 -0.00000 -0.00239 D23 -3.13562 -0.00000 0.00000 -0.00000 -0.00000 -3.13562 D24 0.00638 0.00000 0.00000 0.00000 0.00000 0.00638 D25 3.13693 0.00000 0.00000 0.00000 0.00000 3.13693 D26 -0.00567 0.00000 0.00000 0.00000 0.00000 -0.00567 D27 -3.14061 0.00000 0.00000 0.00001 0.00001 -3.14060 D28 0.01041 0.00000 0.00000 -0.00000 -0.00000 0.01041 D29 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D30 1.22801 -0.00000 0.00000 -0.00000 -0.00000 1.22801 D31 -2.94089 -0.00000 0.00000 -0.00000 -0.00000 -2.94089 D32 -0.83127 -0.00000 0.00000 -0.00000 -0.00000 -0.83127 D33 -2.94327 -0.00000 0.00000 -0.00000 -0.00000 -2.94327 D34 -0.82898 -0.00000 0.00000 -0.00000 -0.00000 -0.82899 D35 1.28064 -0.00000 0.00000 -0.00000 -0.00000 1.28064 D36 -0.86007 -0.00000 0.00000 -0.00000 -0.00000 -0.86007 D37 1.25422 -0.00000 0.00000 -0.00000 -0.00000 1.25421 D38 -2.91935 0.00000 0.00000 -0.00000 -0.00000 -2.91935 D39 -0.96851 0.00000 0.00000 -0.00001 -0.00001 -0.96852 D40 1.15675 -0.00000 0.00000 -0.00001 -0.00001 1.15674 D41 -3.06405 0.00000 0.00000 -0.00000 -0.00000 -3.06405 D42 -3.07651 -0.00000 0.00000 -0.00001 -0.00001 -3.07652 D43 -0.95125 -0.00000 0.00000 -0.00001 -0.00001 -0.95126 D44 1.11114 0.00000 0.00000 -0.00001 -0.00001 1.11113 D45 1.08152 -0.00000 0.00000 -0.00001 -0.00001 1.08151 D46 -3.07641 -0.00000 0.00000 -0.00001 -0.00001 -3.07642 D47 -1.01402 0.00000 0.00000 -0.00000 -0.00000 -1.01402 D48 0.07373 0.00000 0.00000 0.00000 0.00000 0.07373 D49 -3.07216 0.00000 0.00000 0.00000 0.00000 -3.07216 D50 2.16480 -0.00000 0.00000 0.00000 0.00000 2.16480 D51 -0.98109 -0.00000 0.00000 0.00000 0.00000 -0.98109 D52 -2.01543 0.00000 0.00000 0.00000 0.00000 -2.01543 D53 1.12187 0.00000 0.00000 0.00000 0.00000 1.12187 D54 1.01591 -0.00000 0.00000 -0.00001 -0.00001 1.01590 D55 3.11180 -0.00000 0.00000 -0.00001 -0.00001 3.11179 D56 -1.07365 -0.00000 0.00000 -0.00001 -0.00001 -1.07366 D57 -1.11027 -0.00000 0.00000 -0.00001 -0.00001 -1.11028 D58 0.98562 -0.00000 0.00000 -0.00001 -0.00001 0.98561 D59 3.08336 -0.00000 0.00000 -0.00001 -0.00001 3.08335 D60 3.09133 0.00000 0.00000 -0.00001 -0.00001 3.09132 D61 -1.09597 0.00000 0.00000 -0.00001 -0.00001 -1.09598 D62 1.00178 -0.00000 0.00000 -0.00001 -0.00001 1.00176 D63 2.29777 0.00000 0.00000 0.00003 0.00003 2.29780 D64 -0.85108 0.00000 0.00000 0.00002 0.00002 -0.85106 D65 -1.84631 0.00000 0.00000 0.00004 0.00004 -1.84627 D66 1.28803 0.00000 0.00000 0.00003 0.00003 1.28805 D67 0.24570 0.00000 0.00000 0.00003 0.00003 0.24574 D68 -2.90315 0.00000 0.00000 0.00002 0.00002 -2.90312 D69 -0.01030 -0.00000 0.00000 0.00000 0.00000 -0.01030 D70 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D71 3.10738 0.00000 0.00000 0.00001 0.00001 3.10739 D72 -0.02336 0.00000 0.00000 0.00001 0.00001 -0.02335 D73 2.90726 0.00000 0.00000 0.00006 0.00006 2.90732 D74 -0.23434 0.00000 0.00000 0.00006 0.00006 -0.23428 D75 -0.24572 0.00000 0.00000 0.00007 0.00007 -0.24566 D76 2.89586 0.00000 0.00000 0.00007 0.00007 2.89593 D77 3.13284 0.00000 0.00000 0.00000 0.00000 3.13284 D78 -0.02647 0.00000 0.00000 0.00001 0.00001 -0.02646 D79 -0.00875 -0.00000 0.00000 0.00000 0.00000 -0.00874 D80 3.11513 0.00000 0.00000 0.00001 0.00001 3.11514 D81 -3.13592 -0.00000 0.00000 -0.00000 -0.00000 -3.13592 D82 -0.00167 0.00000 0.00000 -0.00000 -0.00000 -0.00168 D83 0.00567 -0.00000 0.00000 -0.00000 -0.00000 0.00567 D84 3.13991 0.00000 0.00000 -0.00000 -0.00000 3.13991 D85 0.00561 0.00000 0.00000 -0.00000 -0.00000 0.00561 D86 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D87 -3.11845 0.00000 0.00000 -0.00001 -0.00001 -3.11845 D88 0.01439 -0.00000 0.00000 -0.00000 -0.00000 0.01439 D89 3.13984 -0.00000 0.00000 -0.00000 -0.00000 3.13984 D90 0.00067 -0.00000 0.00000 -0.00000 -0.00000 0.00067 D91 0.00694 -0.00000 0.00000 -0.00000 -0.00000 0.00693 D92 -3.13223 -0.00000 0.00000 -0.00000 -0.00000 -3.13223 D93 3.14032 -0.00000 0.00000 0.00000 0.00000 3.14032 D94 0.00122 -0.00000 0.00000 0.00000 0.00000 0.00122 D95 -0.00370 -0.00000 0.00000 0.00000 0.00000 -0.00370 D96 3.14038 -0.00000 0.00000 0.00000 0.00000 3.14038 D97 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D98 -3.13370 -0.00000 0.00000 0.00000 0.00000 -3.13370 D99 3.13956 0.00000 0.00000 0.00000 0.00000 3.13957 D100 0.00539 -0.00000 0.00000 0.00000 0.00000 0.00539 D101 3.13400 -0.00000 0.00000 -0.00000 -0.00000 3.13400 D102 -0.01415 0.00000 0.00000 0.00000 0.00000 -0.01415 D103 -0.00351 -0.00000 0.00000 0.00000 0.00000 -0.00351 D104 3.13152 0.00000 0.00000 0.00000 0.00000 3.13152 D105 0.03077 0.00000 0.00000 -0.00000 -0.00000 0.03077 D106 -3.13430 0.00000 0.00000 0.00000 0.00000 -3.13430 D107 -3.11498 -0.00000 0.00000 -0.00000 -0.00000 -3.11499 D108 0.00313 0.00000 0.00000 -0.00000 -0.00000 0.00313 D109 -3.14026 0.00000 0.00000 0.00000 0.00000 -3.14026 D110 -0.00066 0.00000 0.00000 -0.00000 -0.00000 -0.00066 D111 0.00795 -0.00000 0.00000 -0.00000 -0.00000 0.00795 D112 -3.13564 -0.00000 0.00000 -0.00000 -0.00000 -3.13564 D113 -3.13826 -0.00000 0.00000 -0.00000 -0.00000 -3.13826 D114 -0.00363 -0.00000 0.00000 -0.00000 -0.00000 -0.00363 D115 0.00534 0.00000 0.00000 0.00000 0.00000 0.00534 D116 3.13996 0.00000 0.00000 0.00000 0.00000 3.13996 D117 -0.00564 -0.00000 0.00000 -0.00000 -0.00000 -0.00564 D118 3.13151 -0.00000 0.00000 0.00000 0.00000 3.13151 D119 -3.14016 -0.00000 0.00000 -0.00000 -0.00000 -3.14016 D120 -0.00302 -0.00000 0.00000 0.00000 0.00000 -0.00302 D121 3.11986 0.00000 0.00000 0.00000 0.00000 3.11986 D122 0.00151 0.00000 0.00000 0.00000 0.00000 0.00151 D123 -0.01739 0.00000 0.00000 0.00000 0.00000 -0.01739 D124 -3.13574 -0.00000 0.00000 -0.00000 -0.00000 -3.13574 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 0.000054 0.000004 NO Predicted change in Energy=-2.554525D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901158 8.086273 6.690732 2 9 0 -1.728364 11.014390 3.034132 3 9 0 2.309222 9.219930 -0.088461 4 8 0 1.183019 8.321554 4.465788 5 7 0 1.082114 11.276527 4.991510 6 7 0 2.353311 11.065653 5.388067 7 7 0 2.189131 12.999827 4.228908 8 7 0 -0.473193 7.322544 6.508632 9 7 0 3.562769 4.013016 12.045129 10 6 0 2.973063 12.125772 4.907895 11 6 0 1.006483 12.426891 4.299480 12 6 0 0.044193 10.308588 5.234526 13 6 0 0.064048 9.132850 4.228537 14 6 0 -1.251573 8.307423 4.386446 15 6 0 -1.243550 7.077588 3.477986 16 6 0 -1.419512 7.883124 5.814512 17 6 0 -2.169797 7.365886 8.062210 18 6 0 -0.873573 7.026028 7.791395 19 6 0 2.812870 4.525992 11.325769 20 6 0 0.072003 6.389153 8.713281 21 6 0 -0.186751 6.321715 10.085610 22 6 0 0.705705 5.710455 10.944434 23 6 0 1.886745 5.156836 10.440909 24 6 0 2.159083 5.225058 9.072424 25 6 0 1.257300 5.835978 8.221102 26 6 0 0.181198 9.636754 2.802572 27 6 0 1.215623 9.197565 1.983108 28 6 0 1.303575 9.659251 0.682829 29 6 0 0.394437 10.553034 0.148336 30 6 0 -0.638783 11.002666 0.958326 31 6 0 -0.723225 10.538859 2.255421 32 1 0 4.028638 12.277094 5.059656 33 1 0 0.081399 12.794391 3.887266 34 1 0 1.035044 7.887696 5.321170 35 1 0 -2.084298 8.956784 4.115801 36 1 0 -2.728256 7.215759 8.969669 37 1 0 -1.085762 6.764774 10.490633 38 1 0 0.501016 5.664362 12.004119 39 1 0 3.072643 4.797756 8.685255 40 1 0 1.460760 5.884264 7.161746 41 1 0 1.945478 8.504555 2.369598 42 1 0 0.500677 10.889582 -0.871970 43 1 0 -1.373824 11.707996 0.599936 44 1 0 -0.910511 10.826679 5.195704 45 1 0 0.187961 9.910933 6.236565 46 1 0 -0.383996 6.452767 3.711909 47 1 0 -2.151530 6.493604 3.618082 48 1 0 -1.181210 7.376839 2.433268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829083 0.000000 3 F 8.625004 5.410433 0.000000 4 O 4.656848 4.216297 4.776672 0.000000 5 N 5.378804 3.434943 5.616181 3.003071 0.000000 6 N 6.179246 4.712081 5.779360 3.122541 1.348208 7 N 7.490970 4.551507 5.739488 4.791097 2.185591 8 N 2.551755 5.222770 7.406993 2.813231 4.511610 9 N 9.329702 12.578291 13.263006 9.037318 10.424288 10 C 7.348642 5.181657 5.817919 4.227505 2.074583 11 C 6.310999 3.328010 5.588896 4.112495 1.344605 12 C 3.966650 2.912362 5.886402 2.415821 1.439876 13 C 3.993766 2.859989 4.866710 1.402351 2.492777 14 C 2.842494 3.063291 5.791090 2.435926 3.824628 15 C 3.753245 3.991299 5.470956 2.900249 5.032948 16 C 1.733293 4.198896 7.108840 2.963857 4.295422 17 C 1.713126 6.228003 9.483277 5.008885 5.941148 18 C 2.539031 6.266518 8.776988 4.119177 5.452597 19 C 8.173694 11.466183 12.351978 8.007624 9.417435 20 C 3.976255 7.542339 9.512576 4.796846 6.225619 21 C 4.691148 8.609362 10.869280 6.120296 7.218728 22 C 6.062009 9.830020 11.688133 7.001323 8.158440 23 C 6.750514 10.111394 11.294018 6.797995 8.233711 24 C 6.282121 9.224402 9.995167 5.635786 7.377940 25 C 4.969772 7.914215 9.033632 4.503997 6.329339 26 C 5.198336 2.365994 3.613904 2.345140 2.879576 27 C 6.351738 3.615600 2.342618 2.632899 3.659288 28 C 7.499929 4.069114 1.341349 4.014317 4.607533 29 C 7.729735 3.612056 2.345132 4.923592 4.944965 30 C 6.817930 2.344418 3.600646 4.775942 4.393526 31 C 5.516390 1.357507 4.053282 3.665505 3.359998 32 H 8.261081 6.232194 6.229427 4.908822 3.112520 33 H 6.238705 2.677962 5.791923 4.642685 2.127133 34 H 4.172388 4.758486 5.715110 0.970468 3.405153 35 H 2.838190 2.351689 6.086713 3.346844 4.021721 36 H 2.445658 7.117583 10.556639 6.066779 6.843575 37 H 4.413759 8.606485 11.378530 6.623420 7.436125 38 H 6.758144 10.679588 12.733505 8.021984 9.000597 39 H 7.104841 9.676332 9.854772 5.813066 7.718837 40 H 4.908872 7.316141 8.025712 3.644957 5.824930 41 H 6.506692 4.498666 2.585754 2.238045 3.911988 42 H 8.753599 4.499093 2.583111 5.962552 5.904930 43 H 7.248960 2.555797 4.497688 5.740231 5.050121 44 H 3.702379 2.318731 6.393022 3.345340 2.052953 45 H 3.616394 3.891722 6.706951 2.579132 2.052930 46 H 4.228219 4.803657 5.417880 2.552691 5.201493 47 H 3.541146 4.577944 6.408559 3.896052 5.934569 48 H 4.646237 3.727224 4.683932 3.257792 5.184092 6 7 8 9 10 6 N 0.000000 7 N 2.260892 0.000000 8 N 4.822411 6.672080 0.000000 9 N 9.773379 11.989285 7.608861 0.000000 10 C 1.318526 1.356297 6.124544 10.821491 0.000000 11 C 2.202711 1.316014 5.755358 11.718488 2.080451 12 C 2.434902 3.585358 3.287475 9.919622 3.462243 13 C 3.212626 4.412424 2.960518 9.977618 4.228650 14 C 4.648254 5.820817 2.465671 10.013753 5.718326 15 C 5.700043 6.886225 3.136602 10.290202 6.731169 16 C 4.954244 6.458877 1.300604 8.866874 6.173875 17 C 6.426338 8.089237 2.300858 7.743880 7.684740 18 C 5.701520 7.599852 1.376120 6.844971 7.008464 19 C 8.845036 11.070698 6.467126 1.158867 9.948439 20 C 6.175035 8.263948 2.455389 5.378911 7.470335 21 C 7.143092 9.194724 3.725383 4.819617 8.395251 22 C 7.890878 10.021665 4.864666 3.500806 9.095989 23 C 7.788646 10.009640 5.071725 2.586678 8.964396 24 C 6.908311 9.160108 4.231000 3.503763 8.100971 25 C 6.047878 8.253887 2.852550 4.823024 7.313187 26 C 3.666690 4.168512 4.417994 11.335180 4.292098 27 C 4.046953 4.522005 5.181522 11.559970 4.496373 28 C 5.021870 4.951599 6.523579 12.887427 5.169342 29 C 5.617361 5.085154 7.186251 13.940726 5.637040 30 C 5.345952 4.762611 6.661578 13.763192 5.468628 31 C 4.422223 4.293347 5.338258 12.521771 4.818345 32 H 2.093362 2.143891 6.849349 10.830921 1.077111 33 H 3.225294 2.145101 6.092638 12.481314 3.138543 34 H 3.441179 5.353395 2.001060 8.161750 4.678462 35 H 5.075269 5.883977 3.315424 10.918079 6.020531 36 H 7.312447 8.950472 3.339673 7.700196 8.550513 37 H 7.507394 9.423906 4.067269 5.621163 8.739641 38 H 8.739397 10.821861 5.822287 3.478931 9.910460 39 H 7.118667 9.376225 4.866745 3.484938 8.244889 40 H 5.548818 7.730673 2.497075 5.636261 6.806125 41 H 3.979536 4.870715 4.937482 10.789136 4.540055 42 H 6.530798 5.772605 8.255027 14.950419 6.406848 43 H 6.101667 5.247182 7.413232 14.648382 6.134205 44 H 3.278207 3.907051 3.767490 10.646636 4.105195 45 H 2.596549 4.192450 2.685312 8.939472 3.798378 46 H 5.619704 7.053529 2.930210 9.537919 6.699494 47 H 6.658083 7.845086 3.443724 10.479583 7.723107 48 H 5.901782 6.797170 4.136766 11.234257 6.777473 11 12 13 14 15 11 C 0.000000 12 C 2.507493 0.000000 13 C 3.426940 1.547503 0.000000 14 C 4.698552 2.530397 1.561129 0.000000 15 C 5.861104 3.896547 2.548969 1.529006 0.000000 16 C 5.369040 2.891659 2.505610 1.499202 2.477742 17 C 7.061208 4.642957 4.775905 3.903956 4.685741 18 C 6.700552 4.260877 4.244029 3.657668 4.329554 19 C 10.726414 8.843485 8.896621 8.886682 9.195264 20 C 7.537185 5.240656 5.257458 4.914582 5.441778 21 C 8.495662 6.283431 6.501591 6.128406 6.734157 22 C 9.452851 7.360942 7.564905 7.319999 7.836868 23 C 9.557494 7.552613 7.597662 7.512107 7.872124 24 C 8.716414 6.711520 6.566830 6.564446 6.804963 25 C 7.673471 5.513212 5.313548 5.206446 5.503908 26 C 3.272108 2.526763 1.516911 2.515673 3.005898 27 C 3.979681 3.630198 2.524335 3.557449 3.574423 28 C 4.563799 4.767141 3.792832 4.698191 4.578836 29 C 4.595426 5.104092 4.332911 5.070867 5.084121 30 C 3.987309 4.385669 3.832032 4.403618 4.703262 31 C 3.276389 3.084967 2.547518 3.130451 3.707533 32 H 3.119892 4.447628 5.127866 6.640190 7.571824 33 H 1.077384 2.827669 3.677451 4.707321 5.882587 34 H 4.652844 2.617253 1.920180 2.505694 3.040658 35 H 4.650624 2.758513 2.158494 1.090114 2.155236 36 H 7.931887 5.585997 5.826708 4.937435 5.690521 37 H 8.646816 6.439105 6.792914 6.298282 7.021394 38 H 10.263953 8.222220 8.525316 8.251441 8.816783 39 H 9.039233 7.172748 6.907027 7.035366 7.137424 40 H 7.155760 5.029462 4.594326 4.575013 4.723072 41 H 4.471115 3.882941 2.718491 3.785192 3.665333 42 H 5.418769 6.151035 5.412202 6.114643 6.041171 43 H 4.457499 5.044655 4.676067 5.090825 5.453514 44 H 2.653066 1.086915 2.180420 2.667933 4.137288 45 H 3.279073 1.087603 2.157068 2.840148 4.205571 46 H 6.161885 4.167621 2.765953 2.155793 1.088097 47 H 6.755830 4.689157 3.499580 2.165697 1.088619 48 H 5.811349 4.236014 2.803076 2.164681 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.425409 0.000000 18 C 2.222775 1.367128 0.000000 19 C 7.717341 6.598695 5.686110 0.000000 20 C 3.586005 2.530527 1.466151 4.220049 0.000000 21 C 4.711685 3.019422 2.496238 3.709493 1.398137 22 C 5.962645 4.395017 3.763842 2.447144 2.416661 23 C 6.306150 5.195540 4.258304 1.427813 2.792237 24 C 5.521381 4.933850 3.752537 2.448202 2.416610 25 C 4.140991 3.756442 2.478203 3.711444 1.397559 26 C 3.835267 6.192561 5.728593 10.280587 6.745021 27 C 4.832323 7.195248 6.543432 10.566934 7.381753 28 C 6.074867 8.472255 7.887049 11.912199 8.757766 29 C 6.521072 8.908570 8.512577 12.927066 9.528911 30 C 5.824399 8.126214 7.909464 12.702169 9.051467 31 C 4.494983 6.773414 6.558170 11.442453 7.717280 32 H 7.039824 8.459072 7.685556 10.041008 7.979460 33 H 5.485212 7.208794 7.030520 11.452453 8.019824 34 H 2.503648 4.249305 3.238410 7.107526 3.831383 35 H 2.116673 4.255868 4.324773 9.777413 5.690271 36 H 3.480403 1.076056 2.205488 6.594705 2.930950 37 H 4.819564 2.726482 2.720140 4.572628 2.154180 38 H 6.850004 5.056388 4.635803 2.664717 3.396908 39 H 6.159556 5.870831 4.619178 2.667143 3.396641 40 H 3.755856 4.023305 2.673798 4.583905 2.142620 41 H 4.855592 7.116031 6.287208 9.838411 6.944577 42 H 7.578586 9.968322 9.584858 13.950855 10.597861 43 H 6.467112 8.670238 8.595822 13.570301 9.808510 44 H 3.050659 4.666878 4.602599 9.546722 5.747201 45 H 2.621852 3.920366 3.444855 7.860517 4.307029 46 H 2.745753 4.790407 4.148557 8.479580 5.022520 47 H 2.700171 4.528961 4.396952 9.376844 5.560222 48 H 3.427233 5.715105 5.378405 10.156603 6.479555 21 22 23 24 25 21 C 0.000000 22 C 1.381194 0.000000 23 C 2.404696 1.398172 0.000000 24 C 2.780672 2.419160 1.396987 0.000000 25 C 2.407823 2.781465 2.405197 1.382456 0.000000 26 C 8.010462 9.054327 9.017912 7.917458 6.705547 27 C 8.711355 9.629398 9.397462 8.181035 7.086224 28 C 10.088236 11.011402 10.762525 9.527816 8.452521 29 C 10.816249 11.836519 11.716782 10.542327 9.389606 30 C 10.267568 11.381455 11.422408 10.346372 9.112504 31 C 8.909768 10.042623 10.138063 9.111296 7.850409 32 H 8.859811 9.423016 9.178434 8.326390 7.691751 33 H 8.965875 10.018759 10.224566 9.407308 8.281569 34 H 5.161876 6.039034 5.864700 4.735505 3.559290 35 H 6.795800 8.059342 8.379485 7.516660 6.144852 36 H 2.916143 4.237656 5.263264 5.278213 4.283551 37 H 1.081002 2.127646 3.379901 3.861484 3.391662 38 H 2.141451 1.080256 2.149756 3.396617 3.861687 39 H 3.860971 3.396955 2.148863 1.080315 2.142152 40 H 3.384470 3.861223 3.385782 2.138433 1.079797 41 H 8.297472 9.103398 8.738234 7.465160 6.467998 42 H 11.891448 12.903209 12.758009 11.564088 10.430501 43 H 10.972656 12.136868 12.263513 11.238015 9.974246 44 H 6.688027 7.863574 8.214860 7.471915 6.225715 45 H 5.276176 6.330569 6.569917 5.821069 4.656944 46 H 6.378099 7.351728 7.219081 6.058848 4.838089 47 H 6.761569 7.902693 8.040247 7.066855 5.765448 48 H 7.788490 8.875654 8.857939 7.737320 6.466809 26 27 28 29 30 26 C 0.000000 27 C 1.390843 0.000000 28 C 2.398656 1.382612 0.000000 29 C 2.816027 2.424465 1.382412 0.000000 30 C 2.437074 2.783414 2.377692 1.387731 0.000000 31 C 1.389658 2.373258 2.711950 2.385199 1.380110 32 H 5.183495 5.182828 5.782360 6.348297 6.342705 33 H 3.340238 4.224859 4.646636 4.370500 3.508223 34 H 3.183016 3.590407 4.972396 5.854282 5.615973 35 H 2.705439 3.936474 4.874058 4.942966 4.030483 36 H 7.235968 8.264005 9.534047 9.935016 9.104295 37 H 8.304200 9.142911 10.501426 11.113280 10.441475 38 H 10.027494 10.649640 12.032241 12.824587 12.320965 39 H 8.147534 8.229558 9.529038 10.638374 10.582110 40 H 5.892441 6.152752 7.500107 8.492490 8.311953 41 H 2.140567 1.078112 2.142557 3.396468 3.861432 42 H 3.895370 3.394929 2.139103 1.079619 2.158967 43 H 3.399962 3.862727 3.372343 2.159775 1.079916 44 H 2.887010 4.182730 5.160534 5.220507 4.249728 45 H 3.444928 4.433608 5.670267 6.125476 5.453000 46 H 3.359183 3.616829 4.722792 5.487914 5.324352 47 H 3.998258 4.617604 5.529447 5.916084 5.449252 48 H 2.664537 3.043435 3.801000 4.218031 3.951747 31 32 33 34 35 31 C 0.000000 32 H 5.784928 0.000000 33 H 2.897888 4.150035 0.000000 34 H 4.418031 5.319475 5.200113 0.000000 35 H 2.795799 7.020207 4.412448 3.510863 0.000000 36 H 7.755274 9.303813 8.052709 5.284456 5.196719 37 H 9.066083 9.275682 9.017927 5.699308 6.814724 38 H 10.967980 10.217529 10.811877 7.063299 8.930254 39 H 9.418686 8.366564 9.793591 5.001660 8.048072 40 H 7.106833 7.202851 7.770117 2.753669 5.593353 41 H 3.357589 5.080160 4.917397 3.149792 4.415068 42 H 3.376613 7.039594 5.143385 6.903033 5.941015 43 H 2.128566 7.028483 3.755591 6.533559 4.520536 44 H 2.960267 5.149505 2.562769 3.526832 2.457737 45 H 4.132077 4.662042 3.720873 2.376759 3.251338 46 H 4.351159 7.430380 6.361096 2.581166 3.053565 47 H 4.501221 8.586115 6.690167 3.872758 2.513861 48 H 3.199961 7.619248 5.749622 3.675968 2.478449 36 37 38 39 40 36 H 0.000000 37 H 2.283529 0.000000 38 H 4.694988 2.453448 0.000000 39 H 6.291110 4.941749 4.287089 0.000000 40 H 4.752823 4.282705 4.941461 2.469766 0.000000 41 H 8.189367 8.841180 10.147766 7.409345 5.483208 42 H 10.990034 12.191783 13.895919 11.621786 9.513967 43 H 9.595161 11.060936 13.042082 11.528004 9.219983 44 H 5.530439 6.675781 8.660047 8.024363 5.823720 45 H 4.820596 5.442222 7.169103 6.360979 4.323198 46 H 5.807044 6.822091 8.376489 6.278661 3.953188 47 H 5.430802 6.959982 8.834549 7.472893 5.096812 48 H 6.718917 8.081143 9.867302 7.989636 5.618389 41 42 43 44 45 41 H 0.000000 42 H 4.275929 0.000000 43 H 4.940800 2.519933 0.000000 44 H 4.640669 6.229934 4.702389 0.000000 45 H 4.474394 7.182397 6.118840 1.768791 0.000000 46 H 3.382024 6.440491 6.187210 4.648653 4.319715 47 H 4.731608 6.820513 6.074859 4.775411 4.899776 48 H 3.324452 5.108102 4.707135 4.427836 4.770884 46 47 48 46 H 0.000000 47 H 1.770494 0.000000 48 H 1.767593 1.767883 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393420 0.0703520 0.0656438 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.7054993890 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.6656768434 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65150.chk" B after Tr= -0.000028 -0.000018 0.000025 Rot= 1.000000 0.000001 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2775 1538. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 2562 2451. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54787844 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 -0.000000292 0.000000513 -0.000000573 2 9 0.000001002 0.000001051 0.000000243 3 9 0.000001060 0.000000742 0.000000414 4 8 0.000000132 -0.000000052 0.000000127 5 7 0.000000688 0.000000131 0.000000724 6 7 0.000000788 -0.000000557 0.000000844 7 7 0.000001316 -0.000000248 0.000001204 8 7 -0.000000511 -0.000000016 -0.000000400 9 7 -0.000002091 -0.000002224 -0.000000518 10 6 0.000000959 -0.000000504 0.000001310 11 6 0.000000981 -0.000000003 0.000001032 12 6 0.000000475 -0.000000020 0.000000320 13 6 0.000000290 0.000000564 0.000000093 14 6 0.000000155 0.000000582 -0.000000325 15 6 -0.000000036 0.000000883 -0.000000484 16 6 -0.000000179 0.000000322 -0.000000405 17 6 -0.000000673 0.000000068 -0.000000642 18 6 -0.000000744 -0.000000263 -0.000000518 19 6 -0.000002002 -0.000001991 -0.000000659 20 6 -0.000001016 -0.000000670 -0.000000483 21 6 -0.000001213 -0.000000914 -0.000000580 22 6 -0.000001360 -0.000001384 -0.000000644 23 6 -0.000001609 -0.000001431 -0.000000462 24 6 -0.000001425 -0.000001252 -0.000000383 25 6 -0.000001038 -0.000000922 -0.000000442 26 6 0.000000731 0.000000583 0.000000202 27 6 0.000000719 0.000000535 0.000000292 28 6 0.000000859 0.000000903 0.000000462 29 6 0.000001369 0.000001163 0.000000436 30 6 0.000001306 0.000001227 0.000000437 31 6 0.000000914 0.000001019 0.000000280 32 1 0.000001016 -0.000000816 0.000001414 33 1 0.000001331 0.000000456 0.000000922 34 1 -0.000000141 -0.000000118 -0.000000073 35 1 0.000000289 0.000000896 -0.000000264 36 1 -0.000000824 -0.000000067 -0.000000719 37 1 -0.000001216 -0.000000741 -0.000000622 38 1 -0.000001690 -0.000001507 -0.000000652 39 1 -0.000001438 -0.000001393 -0.000000412 40 1 -0.000000929 -0.000000655 -0.000000442 41 1 0.000000453 0.000000321 0.000000241 42 1 0.000001540 0.000001383 0.000000570 43 1 0.000001509 0.000001523 0.000000469 44 1 0.000000607 0.000000368 0.000000313 45 1 0.000000241 -0.000000126 0.000000284 46 1 -0.000000269 0.000000568 -0.000000592 47 1 -0.000000244 0.000001028 -0.000000838 48 1 0.000000208 0.000001044 -0.000000501 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002224 RMS 0.000000861 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000175 RMS 0.000000033 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= -3.41D-11 DEPred=-2.55D-11 R= 1.34D+00 Trust test= 1.34D+00 RLast= 1.56D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 ITU= 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00173 0.00196 0.00310 0.00371 0.00691 Eigenvalues --- 0.00860 0.01142 0.01376 0.01700 0.01776 Eigenvalues --- 0.01839 0.01878 0.01945 0.02113 0.02127 Eigenvalues --- 0.02183 0.02194 0.02222 0.02231 0.02237 Eigenvalues --- 0.02247 0.02257 0.02267 0.02281 0.02296 Eigenvalues --- 0.02310 0.02319 0.02320 0.02335 0.02404 Eigenvalues --- 0.02503 0.02589 0.02658 0.03770 0.04565 Eigenvalues --- 0.04861 0.05001 0.05392 0.05463 0.05590 Eigenvalues --- 0.05706 0.06019 0.06601 0.06758 0.07133 Eigenvalues --- 0.07617 0.08081 0.08322 0.09526 0.12798 Eigenvalues --- 0.15292 0.15551 0.15887 0.15922 0.15996 Eigenvalues --- 0.16001 0.16001 0.16003 0.16006 0.16021 Eigenvalues --- 0.16031 0.16130 0.16233 0.16700 0.17182 Eigenvalues --- 0.19021 0.19625 0.20968 0.22059 0.22245 Eigenvalues --- 0.22712 0.23006 0.23139 0.23777 0.24111 Eigenvalues --- 0.24488 0.24647 0.24897 0.25001 0.25008 Eigenvalues --- 0.25607 0.25786 0.26023 0.26425 0.27438 Eigenvalues --- 0.29720 0.29863 0.30634 0.30965 0.32535 Eigenvalues --- 0.33769 0.34294 0.34803 0.34988 0.35047 Eigenvalues --- 0.35136 0.35329 0.35526 0.35894 0.35955 Eigenvalues --- 0.35992 0.36022 0.36034 0.36084 0.36179 Eigenvalues --- 0.36504 0.36575 0.36637 0.37341 0.38356 Eigenvalues --- 0.39233 0.41306 0.41933 0.42929 0.43212 Eigenvalues --- 0.43499 0.44250 0.46140 0.46472 0.47200 Eigenvalues --- 0.47266 0.47540 0.48007 0.48353 0.48635 Eigenvalues --- 0.48856 0.50051 0.51082 0.52332 0.52822 Eigenvalues --- 0.53079 0.53695 0.54955 0.56202 0.60955 Eigenvalues --- 0.64658 0.68365 1.29424 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 141 140 139 138 137 136 135 134 133 132 RFO step: Lambda=-1.75545817D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72891030D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003542 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27545 0.00000 0.00000 0.00000 0.00000 3.27545 R2 3.23734 0.00000 0.00000 0.00000 0.00000 3.23734 R3 2.56532 -0.00000 0.00000 -0.00000 -0.00000 2.56532 R4 2.53478 0.00000 0.00000 0.00000 0.00000 2.53478 R5 2.65006 0.00000 0.00000 0.00000 0.00000 2.65006 R6 1.83392 -0.00000 0.00000 -0.00000 -0.00000 1.83392 R7 2.54774 0.00000 0.00000 0.00000 0.00000 2.54775 R8 2.54093 -0.00000 0.00000 -0.00000 -0.00000 2.54093 R9 2.72097 0.00000 0.00000 0.00000 0.00000 2.72097 R10 2.49165 -0.00000 0.00000 -0.00000 -0.00000 2.49165 R11 2.56303 0.00000 0.00000 -0.00000 -0.00000 2.56303 R12 2.48691 0.00000 0.00000 0.00000 0.00000 2.48691 R13 2.45779 -0.00000 0.00000 0.00000 0.00000 2.45779 R14 2.60049 -0.00000 0.00000 -0.00000 -0.00000 2.60049 R15 2.18994 -0.00000 0.00000 -0.00000 -0.00000 2.18994 R16 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R17 2.03596 -0.00000 0.00000 -0.00000 -0.00000 2.03596 R18 2.92436 -0.00000 0.00000 -0.00000 -0.00000 2.92436 R19 2.05397 0.00000 0.00000 0.00000 0.00000 2.05397 R20 2.05527 -0.00000 0.00000 0.00000 0.00000 2.05527 R21 2.95011 0.00000 0.00000 0.00000 0.00000 2.95011 R22 2.86655 -0.00000 0.00000 -0.00000 -0.00000 2.86655 R23 2.88940 -0.00000 0.00000 -0.00000 -0.00000 2.88940 R24 2.83308 0.00000 0.00000 -0.00000 -0.00000 2.83308 R25 2.06002 0.00000 0.00000 0.00000 0.00000 2.06002 R26 2.05621 -0.00000 0.00000 -0.00000 -0.00000 2.05621 R27 2.05719 0.00000 0.00000 0.00000 0.00000 2.05719 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58350 -0.00000 0.00000 -0.00000 -0.00000 2.58350 R30 2.03345 0.00000 0.00000 0.00000 0.00000 2.03345 R31 2.77062 -0.00000 0.00000 -0.00000 -0.00000 2.77062 R32 2.69818 -0.00000 0.00000 -0.00000 -0.00000 2.69818 R33 2.64210 -0.00000 0.00000 -0.00000 -0.00000 2.64210 R34 2.64100 -0.00000 0.00000 -0.00000 -0.00000 2.64100 R35 2.61008 -0.00000 0.00000 0.00000 0.00000 2.61008 R36 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 R37 2.64216 -0.00000 0.00000 -0.00000 -0.00000 2.64216 R38 2.04139 -0.00000 0.00000 -0.00000 -0.00000 2.04139 R39 2.63992 -0.00000 0.00000 -0.00000 -0.00000 2.63992 R40 2.61246 -0.00000 0.00000 -0.00000 -0.00000 2.61246 R41 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R42 2.04052 0.00000 0.00000 0.00000 0.00000 2.04052 R43 2.62831 -0.00000 0.00000 -0.00000 -0.00000 2.62831 R44 2.62607 0.00000 0.00000 0.00000 0.00000 2.62607 R45 2.61276 -0.00000 0.00000 -0.00000 -0.00000 2.61276 R46 2.03734 -0.00000 0.00000 -0.00000 -0.00000 2.03734 R47 2.61238 -0.00000 0.00000 -0.00000 -0.00000 2.61238 R48 2.62243 0.00000 0.00000 0.00000 0.00000 2.62243 R49 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60803 -0.00000 0.00000 -0.00000 -0.00000 2.60803 R51 2.04074 0.00000 0.00000 0.00000 0.00000 2.04075 A1 1.56128 0.00000 0.00000 0.00000 0.00000 1.56128 A2 1.86094 -0.00000 0.00000 0.00000 0.00000 1.86094 A3 1.91584 0.00000 0.00000 0.00000 0.00000 1.91584 A4 2.12337 -0.00000 0.00000 -0.00000 -0.00000 2.12337 A5 2.24138 -0.00000 0.00000 -0.00000 -0.00000 2.24138 A6 1.78269 -0.00000 0.00000 -0.00000 -0.00000 1.78269 A7 1.78443 0.00000 0.00000 0.00000 0.00000 1.78443 A8 1.95915 0.00000 0.00000 -0.00000 -0.00000 1.95915 A9 2.01394 -0.00000 0.00000 0.00000 0.00000 2.01394 A10 2.12032 0.00000 0.00000 0.00000 0.00000 2.12032 A11 2.14890 0.00000 0.00000 -0.00000 -0.00000 2.14890 A12 1.92785 -0.00000 0.00000 -0.00000 -0.00000 1.92785 A13 2.13772 0.00000 0.00000 0.00000 0.00000 2.13772 A14 2.21756 -0.00000 0.00000 -0.00000 -0.00000 2.21756 A15 1.97336 0.00000 0.00000 0.00000 0.00000 1.97336 A16 1.88252 -0.00000 0.00000 -0.00000 -0.00000 1.88252 A17 1.88178 -0.00000 0.00000 -0.00000 -0.00000 1.88178 A18 1.92858 -0.00000 0.00000 -0.00000 -0.00000 1.92858 A19 1.89594 0.00000 0.00000 -0.00000 -0.00000 1.89594 A20 1.90001 0.00000 0.00000 0.00000 0.00000 1.90001 A21 1.91750 0.00000 0.00000 -0.00000 -0.00000 1.91750 A22 1.92777 0.00000 0.00000 -0.00000 -0.00000 1.92777 A23 1.86460 -0.00000 0.00000 0.00000 0.00000 1.86460 A24 1.90196 -0.00000 0.00000 -0.00000 -0.00000 1.90196 A25 1.93874 0.00000 0.00000 0.00000 0.00000 1.93874 A26 1.91326 0.00000 0.00000 0.00000 0.00000 1.91326 A27 1.93988 0.00000 0.00000 -0.00000 -0.00000 1.93988 A28 1.91813 -0.00000 0.00000 -0.00000 -0.00000 1.91813 A29 1.87935 -0.00000 0.00000 0.00000 0.00000 1.87935 A30 1.91655 -0.00000 0.00000 0.00000 0.00000 1.91655 A31 1.91307 0.00000 0.00000 0.00000 0.00000 1.91307 A32 1.89601 0.00000 0.00000 0.00000 0.00000 1.89601 A33 1.91589 0.00000 0.00000 0.00000 0.00000 1.91589 A34 1.92905 -0.00000 0.00000 -0.00000 -0.00000 1.92905 A35 1.92775 0.00000 0.00000 0.00000 0.00000 1.92775 A36 1.89987 -0.00000 0.00000 -0.00000 -0.00000 1.89987 A37 1.89543 -0.00000 0.00000 -0.00000 -0.00000 1.89542 A38 1.89522 -0.00000 0.00000 0.00000 0.00000 1.89522 A39 1.98525 -0.00000 0.00000 0.00000 0.00000 1.98525 A40 2.14614 0.00000 0.00000 0.00000 0.00000 2.14614 A41 2.15178 -0.00000 0.00000 -0.00000 -0.00000 2.15178 A42 1.92914 -0.00000 0.00000 -0.00000 -0.00000 1.92914 A43 2.10859 0.00000 0.00000 0.00000 0.00000 2.10859 A44 2.24521 -0.00000 0.00000 -0.00000 -0.00000 2.24521 A45 1.98990 0.00000 0.00000 0.00000 0.00000 1.98991 A46 2.08527 0.00000 0.00000 0.00000 0.00000 2.08527 A47 2.20796 -0.00000 0.00000 -0.00000 -0.00000 2.20796 A48 2.11620 -0.00000 0.00000 -0.00000 -0.00000 2.11620 A49 2.09149 0.00000 0.00000 -0.00000 -0.00000 2.09149 A50 2.07549 0.00000 0.00000 0.00000 0.00000 2.07549 A51 2.10841 -0.00000 0.00000 -0.00000 -0.00000 2.10840 A52 2.09659 -0.00000 0.00000 -0.00000 -0.00000 2.09659 A53 2.07805 0.00000 0.00000 0.00000 0.00000 2.07806 A54 2.09106 0.00000 0.00000 -0.00000 -0.00000 2.09106 A55 2.10181 -0.00000 0.00000 0.00000 0.00000 2.10181 A56 2.09028 0.00000 0.00000 0.00000 0.00000 2.09028 A57 2.09400 0.00000 0.00000 0.00000 0.00000 2.09400 A58 2.09695 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.12219 A78 2.07743 0.00000 0.00000 0.00000 0.00000 2.07743 A79 2.12314 0.00000 0.00000 0.00000 0.00000 2.12314 A80 2.08261 -0.00000 0.00000 -0.00000 -0.00000 2.08261 A81 2.07537 -0.00000 0.00000 -0.00000 -0.00000 2.07537 A82 2.05636 0.00000 0.00000 0.00000 0.00000 2.05636 A83 2.15123 -0.00000 0.00000 -0.00000 -0.00000 2.15123 A84 3.14006 -0.00000 0.00000 -0.00000 -0.00000 3.14006 A85 3.14322 -0.00000 0.00000 -0.00000 -0.00000 3.14321 D1 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00011 D2 3.13485 0.00000 0.00000 0.00001 0.00001 3.13486 D3 0.00582 -0.00000 0.00000 -0.00000 -0.00000 0.00582 D4 -3.11403 -0.00000 0.00000 0.00000 0.00000 -3.11403 D5 1.19292 -0.00000 0.00000 0.00000 0.00000 1.19292 D6 -0.90578 0.00000 0.00000 0.00000 0.00000 -0.90578 D7 -2.98557 0.00000 0.00000 0.00000 0.00000 -2.98556 D8 0.00637 0.00000 0.00000 0.00000 0.00000 0.00637 D9 3.07666 0.00000 0.00000 -0.00000 -0.00000 3.07665 D10 -0.00848 0.00000 0.00000 -0.00000 -0.00000 -0.00848 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-0.00000 -0.00302 D121 3.11986 -0.00000 0.00000 -0.00000 -0.00000 3.11986 D122 0.00151 -0.00000 0.00000 -0.00000 -0.00000 0.00151 D123 -0.01739 -0.00000 0.00000 -0.00000 -0.00000 -0.01739 D124 -3.13574 0.00000 0.00000 0.00000 0.00000 -3.13574 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000223 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-1.146157D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901146 8.086289 6.690735 2 9 0 -1.728373 11.014377 3.034126 3 9 0 2.309239 9.219950 -0.088453 4 8 0 1.183026 8.321563 4.465792 5 7 0 1.082098 11.276537 4.991514 6 7 0 2.353295 11.065672 5.388075 7 7 0 2.189105 12.999842 4.228911 8 7 0 -0.473190 7.322535 6.508627 9 7 0 3.562754 4.012987 12.045124 10 6 0 2.973040 12.125795 4.907902 11 6 0 1.006460 12.426898 4.299481 12 6 0 0.044184 10.308589 5.234526 13 6 0 0.064050 9.132852 4.228538 14 6 0 -1.251566 8.307415 4.386442 15 6 0 -1.243528 7.077577 3.477986 16 6 0 -1.419507 7.883120 5.814509 17 6 0 -2.169786 7.365903 8.062214 18 6 0 -0.873567 7.026031 7.791394 19 6 0 2.812858 4.525967 11.325764 20 6 0 0.072006 6.389151 8.713280 21 6 0 -0.186720 6.321768 10.085616 22 6 0 0.705732 5.710501 10.944440 23 6 0 1.886738 5.156820 10.440905 24 6 0 2.159049 5.224987 9.072413 25 6 0 1.257271 5.835915 8.221091 26 6 0 0.181201 9.636756 2.802573 27 6 0 1.215633 9.197576 1.983112 28 6 0 1.303586 9.659263 0.682834 29 6 0 0.394442 10.553038 0.148337 30 6 0 -0.638785 11.002662 0.958323 31 6 0 -0.723227 10.538854 2.255418 32 1 0 4.028614 12.277126 5.059666 33 1 0 0.081375 12.794391 3.887263 34 1 0 1.035050 7.887701 5.321172 35 1 0 -2.084294 8.956768 4.115791 36 1 0 -2.728242 7.215783 8.969677 37 1 0 -1.085703 6.764879 10.490644 38 1 0 0.501065 5.664451 12.004130 39 1 0 3.072584 4.797637 8.685237 40 1 0 1.460709 5.884160 7.161729 41 1 0 1.945493 8.504573 2.369604 42 1 0 0.500683 10.889587 -0.871968 43 1 0 -1.373831 11.707985 0.599931 44 1 0 -0.910525 10.826672 5.195702 45 1 0 0.187952 9.910935 6.236566 46 1 0 -0.383975 6.452758 3.711922 47 1 0 -2.151508 6.493591 3.618073 48 1 0 -1.181176 7.376824 2.433268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829067 0.000000 3 F 8.625004 5.410432 0.000000 4 O 4.656844 4.216297 4.776673 0.000000 5 N 5.378780 3.434944 5.616181 3.003072 0.000000 6 N 6.179223 4.712082 5.779359 3.122542 1.348209 7 N 7.490944 4.551506 5.739481 4.791096 2.185591 8 N 2.551755 5.222772 7.406994 2.813234 4.511617 9 N 9.329699 12.578298 13.263011 9.037324 10.424310 10 C 7.348617 5.181657 5.817915 4.227504 2.074583 11 C 6.310972 3.328009 5.588892 4.112494 1.344604 12 C 3.966627 2.912362 5.886402 2.415820 1.439876 13 C 3.993757 2.859988 4.866710 1.402351 2.492777 14 C 2.842495 3.063290 5.791091 2.435926 3.824628 15 C 3.753259 3.991301 5.470960 2.900247 5.032948 16 C 1.733293 4.198893 7.108841 2.963857 4.295419 17 C 1.713126 6.227992 9.483276 5.008881 5.941128 18 C 2.539030 6.266514 8.776988 4.119176 5.452592 19 C 8.173692 11.466190 12.351982 8.007629 9.417455 20 C 3.976255 7.542338 9.512577 4.796846 6.225622 21 C 4.691147 8.609343 10.869266 6.120278 7.218692 22 C 6.062008 9.830007 11.688122 7.001309 8.158415 23 C 6.750511 10.111399 11.294021 6.797999 8.233727 24 C 6.282118 9.224423 9.995186 5.635810 7.377995 25 C 4.969769 7.914237 9.033651 4.504024 6.329393 26 C 5.198329 2.365994 3.613904 2.345141 2.879576 27 C 6.351735 3.615600 2.342618 2.632899 3.659288 28 C 7.499926 4.069113 1.341349 4.014318 4.607533 29 C 7.729729 3.612056 2.345132 4.923592 4.944965 30 C 6.817922 2.344418 3.600645 4.775942 4.393526 31 C 5.516379 1.357507 4.053282 3.665506 3.359999 32 H 8.261058 6.232194 6.229423 4.908821 3.112520 33 H 6.238679 2.677961 5.791919 4.642685 2.127134 34 H 4.172384 4.758486 5.715110 0.970468 3.405157 35 H 2.838189 2.351687 6.086712 3.346845 4.021723 36 H 2.445660 7.117571 10.556638 6.066774 6.843551 37 H 4.413759 8.606446 11.378502 6.623386 7.436051 38 H 6.758144 10.679564 12.733485 8.021961 9.000550 39 H 7.104838 9.676368 9.854805 5.813106 7.718923 40 H 4.908868 7.316179 8.025748 3.645013 5.825024 41 H 6.506692 4.498666 2.585754 2.238046 3.911987 42 H 8.753594 4.499093 2.583111 5.962552 5.904930 43 H 7.248949 2.555797 4.497688 5.740231 5.050122 44 H 3.702351 2.318732 6.393022 3.345339 2.052953 45 H 3.616370 3.891723 6.706950 2.579131 2.052930 46 H 4.228227 4.803663 5.417896 2.552694 5.201496 47 H 3.541171 4.577941 6.408559 3.896053 5.934569 48 H 4.646253 3.727230 4.683928 3.257781 5.184090 6 7 8 9 10 6 N 0.000000 7 N 2.260892 0.000000 8 N 4.822420 6.672087 0.000000 9 N 9.773407 11.989315 7.608860 0.000000 10 C 1.318526 1.356297 6.124552 10.821524 0.000000 11 C 2.202711 1.316015 5.755364 11.718513 2.080451 12 C 2.434902 3.585358 3.287480 9.919637 3.462243 13 C 3.212626 4.412422 2.960521 9.977624 4.228649 14 C 4.648255 5.820816 2.465670 10.013751 5.718325 15 C 5.700042 6.886224 3.136593 10.290186 6.731168 16 C 4.954242 6.458873 1.300604 8.866873 6.173872 17 C 6.426319 8.089216 2.300859 7.743877 7.684720 18 C 5.701516 7.599846 1.376120 6.844969 7.008460 19 C 8.845061 11.070725 6.467126 1.158867 9.948468 20 C 6.175040 8.263952 2.455389 5.378910 7.470340 21 C 7.143052 9.194684 3.725379 4.819616 8.395209 22 C 7.890850 10.021638 4.864663 3.500805 9.095959 23 C 7.788666 10.009661 5.071725 2.586678 8.964419 24 C 6.908378 9.160174 4.231002 3.503762 8.101042 25 C 6.047943 8.253948 2.852554 4.823023 7.313253 26 C 3.666690 4.168509 4.417996 11.335186 4.292097 27 C 4.046953 4.522000 5.181524 11.559975 4.496370 28 C 5.021869 4.951593 6.523581 12.887433 5.169339 29 C 5.617361 5.085149 7.186252 13.940732 5.637038 30 C 5.345953 4.762608 6.661579 13.763199 5.468627 31 C 4.422223 4.293345 5.338259 12.521778 4.818344 32 H 2.093362 2.143891 6.849357 10.830958 1.077111 33 H 3.225295 2.145101 6.092644 12.481337 3.138543 34 H 3.441184 5.353397 2.001063 8.161754 4.678466 35 H 5.075271 5.883976 3.315425 10.918079 6.020532 36 H 7.312423 8.950447 3.339673 7.700189 8.550488 37 H 7.507313 9.423823 4.067261 5.621163 8.739556 38 H 8.739344 10.821806 5.822282 3.478930 9.910403 39 H 7.118773 9.376329 4.866750 3.484937 8.245003 40 H 5.548930 7.730777 2.497084 5.636261 6.806239 41 H 3.979535 4.870710 4.937484 10.789141 4.540051 42 H 6.530797 5.772600 8.255028 14.950425 6.406845 43 H 6.101667 5.247179 7.413233 14.648390 6.134204 44 H 3.278208 3.907052 3.767494 10.646649 4.105195 45 H 2.596549 4.192450 2.685319 8.939488 3.798378 46 H 5.619707 7.053532 2.930194 9.537894 6.699498 47 H 6.658084 7.845084 3.443719 10.479570 7.723107 48 H 5.901776 6.797165 4.136756 11.234236 6.777466 11 12 13 14 15 11 C 0.000000 12 C 2.507492 0.000000 13 C 3.426939 1.547503 0.000000 14 C 4.698551 2.530397 1.561129 0.000000 15 C 5.861104 3.896547 2.548969 1.529006 0.000000 16 C 5.369035 2.891655 2.505609 1.499202 2.477742 17 C 7.061187 4.642939 4.775899 3.903956 4.685748 18 C 6.700546 4.260871 4.244027 3.657667 4.329551 19 C 10.726437 8.843498 8.896627 8.886680 9.195249 20 C 7.537188 5.240657 5.257458 4.914581 5.441770 21 C 8.495625 6.283401 6.501573 6.128399 6.734157 22 C 9.452825 7.360922 7.564892 7.319994 7.836864 23 C 9.557511 7.552623 7.597667 7.512105 7.872110 24 C 8.716470 6.711560 6.566853 6.564448 6.804941 25 C 7.673525 5.513253 5.313572 5.206449 5.503886 26 C 3.272106 2.526763 1.516911 2.515673 3.005900 27 C 3.979678 3.630198 2.524335 3.557450 3.574425 28 C 4.563796 4.767140 3.792832 4.698192 4.578839 29 C 4.595423 5.104092 4.332911 5.070867 5.084126 30 C 3.987307 4.385670 3.832032 4.403618 4.703266 31 C 3.276388 3.084968 2.547517 3.130451 3.707536 32 H 3.119893 4.447628 5.127865 6.640190 7.571823 33 H 1.077384 2.827669 3.677450 4.707320 5.882588 34 H 4.652846 2.617255 1.920181 2.505692 3.040651 35 H 4.650624 2.758515 2.158494 1.090114 2.155236 36 H 7.931862 5.585977 5.826701 4.937436 5.690531 37 H 8.646740 6.439045 6.792879 6.298270 7.021400 38 H 10.263904 8.222183 8.525294 8.251433 8.816783 39 H 9.039322 7.172810 6.907064 7.035372 7.137395 40 H 7.155852 5.029535 4.594373 4.575021 4.723039 41 H 4.471112 3.882941 2.718491 3.785193 3.665335 42 H 5.418766 6.151035 5.412202 6.114644 6.041175 43 H 4.457498 5.044655 4.676066 5.090824 5.453518 44 H 2.653067 1.086915 2.180419 2.667933 4.137288 45 H 3.279074 1.087603 2.157068 2.840149 4.205569 46 H 6.161889 4.167622 2.765957 2.155793 1.088097 47 H 6.755827 4.689157 3.499580 2.165697 1.088619 48 H 5.811346 4.236012 2.803072 2.164681 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.425410 0.000000 18 C 2.222774 1.367128 0.000000 19 C 7.717339 6.598692 5.686108 0.000000 20 C 3.586004 2.530526 1.466151 4.220047 0.000000 21 C 4.711681 3.019424 2.496237 3.709493 1.398137 22 C 5.962642 4.395018 3.763842 2.447143 2.416661 23 C 6.306149 5.195537 4.258303 1.427813 2.792236 24 C 5.521383 4.933845 3.752536 2.448201 2.416609 25 C 4.140993 3.756437 2.478202 3.711443 1.397559 26 C 3.835266 6.192555 5.728591 10.280592 6.745022 27 C 4.832324 7.195246 6.543432 10.566939 7.381753 28 C 6.074867 8.472253 7.887049 11.912204 8.757767 29 C 6.521071 8.908565 8.512575 12.927072 9.528911 30 C 5.824398 8.126208 7.909461 12.702175 9.051467 31 C 4.494981 6.773406 6.558167 11.442460 7.717279 32 H 7.039822 8.459052 7.685552 10.041041 7.979466 33 H 5.485208 7.208774 7.030514 11.452473 8.019827 34 H 2.503648 4.249301 3.238409 7.107530 3.831384 35 H 2.116673 4.255869 4.324773 9.777414 5.690272 36 H 3.480404 1.076056 2.205487 6.594699 2.930947 37 H 4.819557 2.726488 2.720138 4.572629 2.154179 38 H 6.850000 5.056391 4.635802 2.664716 3.396907 39 H 6.159559 5.870825 4.619178 2.667142 3.396641 40 H 3.755860 4.023298 2.673797 4.583905 2.142620 41 H 4.855594 7.116031 6.287208 9.838416 6.944579 42 H 7.578585 9.968319 9.584857 13.950860 10.597861 43 H 6.467109 8.670230 8.595819 13.570307 9.808510 44 H 3.050653 4.666857 4.602593 9.546734 5.747200 45 H 2.621848 3.920345 3.444849 7.860531 4.307031 46 H 2.745749 4.790407 4.148546 8.479556 5.022504 47 H 2.700175 4.528979 4.396957 9.376832 5.560221 48 H 3.427234 5.715112 5.378401 10.156584 6.479546 21 22 23 24 25 21 C 0.000000 22 C 1.381194 0.000000 23 C 2.404696 1.398172 0.000000 24 C 2.780672 2.419160 1.396987 0.000000 25 C 2.407824 2.781466 2.405197 1.382456 0.000000 26 C 8.010445 9.054315 9.017916 7.917479 6.705569 27 C 8.711339 9.629386 9.397465 8.181056 7.086245 28 C 10.088221 11.011390 10.762529 9.527836 8.452541 29 C 10.816233 11.836507 11.716786 10.542347 9.389626 30 C 10.267551 11.381442 11.422412 10.346393 9.112524 31 C 8.909750 10.042610 10.138067 9.111317 7.850430 32 H 8.859768 9.422986 9.178460 8.326467 7.691823 33 H 8.965841 10.018736 10.224581 9.407358 8.281617 34 H 5.161860 6.039022 5.864704 4.735528 3.559317 35 H 6.795795 8.059339 8.379485 7.516665 6.144857 36 H 2.916148 4.237657 5.263258 5.278203 4.283541 37 H 1.081002 2.127648 3.379902 3.861484 3.391662 38 H 2.141451 1.080256 2.149756 3.396617 3.861688 39 H 3.860971 3.396955 2.148863 1.080315 2.142152 40 H 3.384470 3.861224 3.385782 2.138434 1.079798 41 H 8.297457 9.103386 8.738238 7.465181 6.468020 42 H 11.891432 12.903197 12.758012 11.564108 10.430520 43 H 10.972638 12.136855 12.263517 11.238035 9.974266 44 H 6.687998 7.863554 8.214868 7.471950 6.225751 45 H 5.276143 6.330546 6.569928 5.821113 4.656991 46 H 6.378091 7.351716 7.219059 6.058816 4.838057 47 H 6.761585 7.902702 8.040238 7.066829 5.765422 48 H 7.788486 8.875647 8.857921 7.737296 6.466786 26 27 28 29 30 26 C 0.000000 27 C 1.390842 0.000000 28 C 2.398655 1.382612 0.000000 29 C 2.816027 2.424465 1.382412 0.000000 30 C 2.437074 2.783414 2.377692 1.387731 0.000000 31 C 1.389658 2.373258 2.711950 2.385199 1.380110 32 H 5.183494 5.182825 5.782357 6.348294 6.342703 33 H 3.340236 4.224856 4.646633 4.370497 3.508221 34 H 3.183017 3.590407 4.972396 5.854282 5.615973 35 H 2.705438 3.936473 4.874056 4.942964 4.030481 36 H 7.235962 8.264002 9.534044 9.935011 9.104288 37 H 8.304166 9.142880 10.501395 11.113248 10.441441 38 H 10.027471 10.649619 12.032220 12.824565 12.320942 39 H 8.147571 8.229593 9.529072 10.638409 10.582145 40 H 5.892483 6.152792 7.500145 8.492526 8.311990 41 H 2.140567 1.078112 2.142557 3.396468 3.861432 42 H 3.895370 3.394929 2.139103 1.079619 2.158967 43 H 3.399962 3.862728 3.372343 2.159775 1.079916 44 H 2.887011 4.182730 5.160534 5.220508 4.249729 45 H 3.444928 4.433607 5.670266 6.125476 5.453000 46 H 3.359193 3.616842 4.722807 5.487928 5.324364 47 H 3.998257 4.617604 5.529447 5.916083 5.449249 48 H 2.664535 3.043430 3.800998 4.218034 3.951752 31 32 33 34 35 31 C 0.000000 32 H 5.784927 0.000000 33 H 2.897887 4.150035 0.000000 34 H 4.418031 5.319479 5.200115 0.000000 35 H 2.795798 7.020208 4.412448 3.510863 0.000000 36 H 7.755266 9.303788 8.052685 5.284452 5.196721 37 H 9.066047 9.275593 9.017856 5.699278 6.814713 38 H 10.967957 10.217468 10.811833 7.063279 8.930248 39 H 9.418722 8.366690 9.793669 5.001697 8.048081 40 H 7.106872 7.202972 7.770198 2.753726 5.593362 41 H 3.357589 5.080156 4.917394 3.149791 4.415068 42 H 3.376613 7.039592 5.143382 6.903032 5.941013 43 H 2.128565 7.028482 3.755589 6.533559 4.520533 44 H 2.960268 5.149506 2.562771 3.526834 2.457739 45 H 4.132077 4.662042 3.720874 2.376762 3.251341 46 H 4.351169 7.430384 6.361101 2.581159 3.053565 47 H 4.501218 8.586115 6.690165 3.872756 2.513858 48 H 3.199966 7.619241 5.749623 3.675955 2.478453 36 37 38 39 40 36 H 0.000000 37 H 2.283547 0.000000 38 H 4.694994 2.453450 0.000000 39 H 6.291098 4.941749 4.287088 0.000000 40 H 4.752810 4.282704 4.941461 2.469768 0.000000 41 H 8.189367 8.841152 10.147746 7.409381 5.483250 42 H 10.990030 12.191751 13.895898 11.621820 9.514002 43 H 9.595152 11.060900 13.042059 11.528039 9.220018 44 H 5.530416 6.675722 8.660012 8.024417 5.823782 45 H 4.820573 5.442155 7.169063 6.361046 4.323280 46 H 5.807046 6.822091 8.376482 6.278622 3.953142 47 H 5.430823 6.960012 8.834567 7.472854 5.096765 48 H 6.718928 8.081145 9.867298 7.989606 5.618358 41 42 43 44 45 41 H 0.000000 42 H 4.275929 0.000000 43 H 4.940800 2.519933 0.000000 44 H 4.640669 6.229935 4.702390 0.000000 45 H 4.474393 7.182396 6.118840 1.768791 0.000000 46 H 3.382037 6.440506 6.187221 4.648654 4.319712 47 H 4.731610 6.820511 6.074855 4.775410 4.899777 48 H 3.324443 5.108105 4.707143 4.427837 4.770881 46 47 48 46 H 0.000000 47 H 1.770494 0.000000 48 H 1.767592 1.767883 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393425 0.0703518 0.0656439 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.7056523072 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.6658297559 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65150.chk" B after Tr= 0.000018 0.000012 -0.000016 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2388 617. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 1213 317. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54787844 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 -0.000000362 0.000000543 -0.000000593 2 9 0.000000983 0.000001053 0.000000248 3 9 0.000000970 0.000000774 0.000000485 4 8 0.000000078 0.000000031 0.000000090 5 7 0.000000846 -0.000000222 0.000000795 6 7 0.000000497 -0.000000420 0.000000858 7 7 0.000001345 -0.000000118 0.000001366 8 7 -0.000000479 -0.000000038 -0.000000315 9 7 -0.000002113 -0.000002313 -0.000000537 10 6 0.000000977 -0.000000547 0.000001136 11 6 0.000001173 0.000000088 0.000000941 12 6 0.000000517 0.000000249 0.000000379 13 6 0.000000364 0.000000183 0.000000100 14 6 0.000000073 0.000000691 -0.000000294 15 6 -0.000000076 0.000000818 -0.000000591 16 6 -0.000000138 0.000000322 -0.000000376 17 6 -0.000000665 -0.000000008 -0.000000614 18 6 -0.000000612 -0.000000219 -0.000000601 19 6 -0.000001584 -0.000002049 -0.000000240 20 6 -0.000001022 -0.000000680 -0.000000510 21 6 -0.000001330 -0.000000867 -0.000000735 22 6 -0.000001864 -0.000001198 -0.000000460 23 6 -0.000001556 -0.000001556 -0.000000571 24 6 -0.000001288 -0.000001223 -0.000000792 25 6 -0.000001237 -0.000000717 -0.000000525 26 6 0.000000640 0.000000676 0.000000239 27 6 0.000000674 0.000000575 0.000000290 28 6 0.000001111 0.000000788 0.000000344 29 6 0.000001259 0.000001198 0.000000481 30 6 0.000001276 0.000001276 0.000000412 31 6 0.000001007 0.000000975 0.000000309 32 1 0.000000967 -0.000000828 0.000001396 33 1 0.000001255 0.000000414 0.000000917 34 1 -0.000000134 -0.000000135 -0.000000049 35 1 0.000000320 0.000000903 -0.000000272 36 1 -0.000000863 -0.000000022 -0.000000786 37 1 -0.000001160 -0.000000844 -0.000000602 38 1 -0.000001696 -0.000001558 -0.000000523 39 1 -0.000001318 -0.000001421 -0.000000424 40 1 -0.000000883 -0.000000658 -0.000000360 41 1 0.000000462 0.000000284 0.000000240 42 1 0.000001543 0.000001389 0.000000544 43 1 0.000001528 0.000001519 0.000000456 44 1 0.000000594 0.000000367 0.000000338 45 1 0.000000207 -0.000000147 0.000000290 46 1 -0.000000236 0.000000573 -0.000000568 47 1 -0.000000209 0.000001035 -0.000000831 48 1 0.000000158 0.000001062 -0.000000485 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002313 RMS 0.000000862 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000422 RMS 0.000000061 Search for a local minimum. Step number 142 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 142 DE= 1.09D-11 DEPred=-1.15D-11 R=-9.52D-01 Trust test=-9.52D-01 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 ITU= 0 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00173 0.00196 0.00310 0.00371 0.00691 Eigenvalues --- 0.00860 0.01142 0.01376 0.01700 0.01776 Eigenvalues --- 0.01839 0.01878 0.01945 0.02113 0.02127 Eigenvalues --- 0.02183 0.02194 0.02222 0.02231 0.02237 Eigenvalues --- 0.02247 0.02257 0.02267 0.02281 0.02296 Eigenvalues --- 0.02310 0.02319 0.02320 0.02335 0.02404 Eigenvalues --- 0.02503 0.02589 0.02658 0.03770 0.04565 Eigenvalues --- 0.04861 0.05001 0.05392 0.05463 0.05590 Eigenvalues --- 0.05706 0.06019 0.06601 0.06758 0.07133 Eigenvalues --- 0.07617 0.08081 0.08322 0.09526 0.12798 Eigenvalues --- 0.15292 0.15551 0.15887 0.15922 0.15996 Eigenvalues --- 0.16001 0.16001 0.16003 0.16006 0.16021 Eigenvalues --- 0.16031 0.16130 0.16233 0.16700 0.17182 Eigenvalues --- 0.19021 0.19625 0.20968 0.22059 0.22245 Eigenvalues --- 0.22712 0.23006 0.23139 0.23777 0.24111 Eigenvalues --- 0.24488 0.24647 0.24897 0.25001 0.25008 Eigenvalues --- 0.25607 0.25786 0.26023 0.26425 0.27438 Eigenvalues --- 0.29720 0.29863 0.30634 0.30965 0.32535 Eigenvalues --- 0.33769 0.34294 0.34803 0.34988 0.35047 Eigenvalues --- 0.35136 0.35329 0.35526 0.35894 0.35955 Eigenvalues --- 0.35992 0.36022 0.36034 0.36084 0.36179 Eigenvalues --- 0.36504 0.36575 0.36637 0.37341 0.38356 Eigenvalues --- 0.39233 0.41306 0.41933 0.42929 0.43212 Eigenvalues --- 0.43499 0.44250 0.46140 0.46472 0.47200 Eigenvalues --- 0.47266 0.47540 0.48007 0.48353 0.48635 Eigenvalues --- 0.48856 0.50051 0.51082 0.52332 0.52822 Eigenvalues --- 0.53079 0.53695 0.54955 0.56202 0.60955 Eigenvalues --- 0.64658 0.68365 1.29424 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 142 141 140 139 138 137 136 135 134 133 RFO step: Lambda=-6.45553026D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.33500 0.66500 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.27545 0.00000 -0.00000 0.00000 0.00000 3.27545 R2 3.23734 0.00000 -0.00000 0.00000 -0.00000 3.23734 R3 2.56532 -0.00000 0.00000 -0.00000 0.00000 2.56532 R4 2.53478 -0.00000 -0.00000 0.00000 -0.00000 2.53478 R5 2.65006 -0.00000 -0.00000 0.00000 -0.00000 2.65006 R6 1.83392 -0.00000 0.00000 -0.00000 -0.00000 1.83392 R7 2.54775 -0.00000 -0.00000 0.00000 -0.00000 2.54774 R8 2.54093 0.00000 0.00000 -0.00000 0.00000 2.54093 R9 2.72097 -0.00000 -0.00000 0.00000 -0.00000 2.72097 R10 2.49165 0.00000 0.00000 -0.00000 0.00000 2.49165 R11 2.56303 -0.00000 0.00000 0.00000 0.00000 2.56303 R12 2.48691 0.00000 -0.00000 0.00000 -0.00000 2.48691 R13 2.45779 -0.00000 -0.00000 -0.00000 -0.00000 2.45779 R14 2.60049 -0.00000 0.00000 -0.00000 0.00000 2.60049 R15 2.18994 0.00000 0.00000 -0.00000 0.00000 2.18994 R16 2.03545 -0.00000 -0.00000 0.00000 -0.00000 2.03545 R17 2.03596 0.00000 0.00000 -0.00000 0.00000 2.03596 R18 2.92436 0.00000 0.00000 -0.00000 0.00000 2.92436 R19 2.05397 0.00000 -0.00000 0.00000 -0.00000 2.05397 R20 2.05527 -0.00000 -0.00000 -0.00000 -0.00000 2.05527 R21 2.95011 -0.00000 -0.00000 0.00000 -0.00000 2.95011 R22 2.86655 0.00000 0.00000 -0.00000 0.00000 2.86655 R23 2.88940 0.00000 0.00000 -0.00000 0.00000 2.88940 R24 2.83308 0.00000 0.00000 0.00000 0.00000 2.83308 R25 2.06002 -0.00000 -0.00000 0.00000 0.00000 2.06002 R26 2.05621 0.00000 0.00000 -0.00000 0.00000 2.05621 R27 2.05719 -0.00000 -0.00000 0.00000 -0.00000 2.05719 R28 2.05700 -0.00000 -0.00000 0.00000 -0.00000 2.05700 R29 2.58350 0.00000 0.00000 -0.00000 0.00000 2.58350 R30 2.03345 -0.00000 -0.00000 0.00000 -0.00000 2.03345 R31 2.77062 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000153 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-2.543334D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901154 8.086277 6.690733 2 9 0 -1.728367 11.014386 3.034131 3 9 0 2.309227 9.219937 -0.088459 4 8 0 1.183022 8.321557 4.465789 5 7 0 1.082109 11.276530 4.991511 6 7 0 2.353306 11.065659 5.388069 7 7 0 2.189123 12.999831 4.228908 8 7 0 -0.473192 7.322542 6.508631 9 7 0 3.562764 4.013008 12.045129 10 6 0 2.973056 12.125779 4.907896 11 6 0 1.006476 12.426893 4.299481 12 6 0 0.044191 10.308588 5.234527 13 6 0 0.064048 9.132851 4.228537 14 6 0 -1.251571 8.307421 4.386445 15 6 0 -1.243543 7.077584 3.477986 16 6 0 -1.419510 7.883123 5.814511 17 6 0 -2.169793 7.365890 8.062211 18 6 0 -0.873571 7.026029 7.791394 19 6 0 2.812866 4.525984 11.325768 20 6 0 0.072004 6.389152 8.713281 21 6 0 -0.186741 6.321732 10.085612 22 6 0 0.705713 5.710470 10.944436 23 6 0 1.886742 5.156831 10.440908 24 6 0 2.159072 5.225036 9.072421 25 6 0 1.257291 5.835958 8.221099 26 6 0 0.181199 9.636755 2.802572 27 6 0 1.215626 9.197569 1.983109 28 6 0 1.303578 9.659255 0.682830 29 6 0 0.394438 10.553035 0.148337 30 6 0 -0.638784 11.002665 0.958325 31 6 0 -0.723226 10.538858 2.255421 32 1 0 4.028631 12.277104 5.059658 33 1 0 0.081392 12.794391 3.887265 34 1 0 1.035047 7.887698 5.321171 35 1 0 -2.084296 8.956779 4.115798 36 1 0 -2.728252 7.215765 8.969671 37 1 0 -1.085744 6.764807 10.490636 38 1 0 0.501031 5.664391 12.004122 39 1 0 3.072624 4.797718 8.685250 40 1 0 1.460744 5.884231 7.161741 41 1 0 1.945483 8.504561 2.369599 42 1 0 0.500678 10.889585 -0.871969 43 1 0 -1.373827 11.707993 0.599935 44 1 0 -0.910515 10.826676 5.195704 45 1 0 0.187959 9.910933 6.236565 46 1 0 -0.383989 6.452763 3.711914 47 1 0 -2.151523 6.493601 3.618078 48 1 0 -1.181197 7.376834 2.433268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829078 0.000000 3 F 8.625004 5.410432 0.000000 4 O 4.656847 4.216297 4.776672 0.000000 5 N 5.378797 3.434943 5.616181 3.003071 0.000000 6 N 6.179240 4.712081 5.779359 3.122541 1.348209 7 N 7.490962 4.551507 5.739485 4.791096 2.185591 8 N 2.551755 5.222771 7.406994 2.813233 4.511612 9 N 9.329701 12.578293 13.263009 9.037320 10.424295 10 C 7.348635 5.181657 5.817917 4.227504 2.074583 11 C 6.310991 3.328009 5.588895 4.112495 1.344604 12 C 3.966643 2.912362 5.886402 2.415820 1.439876 13 C 3.993764 2.859989 4.866710 1.402351 2.492777 14 C 2.842494 3.063291 5.791090 2.435926 3.824628 15 C 3.753249 3.991300 5.470958 2.900248 5.032948 16 C 1.733293 4.198895 7.108840 2.963857 4.295421 17 C 1.713126 6.227999 9.483277 5.008884 5.941143 18 C 2.539031 6.266517 8.776989 4.119177 5.452596 19 C 8.173693 11.466185 12.351980 8.007626 9.417441 20 C 3.976255 7.542338 9.512577 4.796846 6.225620 21 C 4.691147 8.609355 10.869276 6.120291 7.218717 22 C 6.062009 9.830016 11.688130 7.001319 8.158432 23 C 6.750513 10.111395 11.294020 6.797997 8.233716 24 C 6.282120 9.224409 9.995174 5.635794 7.377958 25 C 4.969771 7.914222 9.033639 4.504006 6.329356 26 C 5.198334 2.365994 3.613904 2.345141 2.879576 27 C 6.351737 3.615600 2.342618 2.632899 3.659288 28 C 7.499928 4.069114 1.341349 4.014318 4.607533 29 C 7.729733 3.612056 2.345132 4.923592 4.944965 30 C 6.817927 2.344418 3.600646 4.775942 4.393526 31 C 5.516386 1.357507 4.053282 3.665506 3.359998 32 H 8.261075 6.232194 6.229425 4.908821 3.112520 33 H 6.238698 2.677962 5.791922 4.642685 2.127133 34 H 4.172387 4.758486 5.715111 0.970468 3.405155 35 H 2.838190 2.351688 6.086713 3.346844 4.021722 36 H 2.445659 7.117579 10.556639 6.066778 6.843568 37 H 4.413758 8.606472 11.378521 6.623409 7.436101 38 H 6.758144 10.679579 12.733499 8.021977 9.000582 39 H 7.104840 9.676344 9.854784 5.813079 7.718864 40 H 4.908871 7.316153 8.025725 3.644975 5.824960 41 H 6.506692 4.498666 2.585754 2.238046 3.911988 42 H 8.753597 4.499093 2.583111 5.962552 5.904930 43 H 7.248956 2.555797 4.497688 5.740231 5.050121 44 H 3.702370 2.318731 6.393022 3.345339 2.052953 45 H 3.616387 3.891722 6.706951 2.579131 2.052930 46 H 4.228220 4.803660 5.417887 2.552693 5.201494 47 H 3.541154 4.577943 6.408558 3.896053 5.934569 48 H 4.646242 3.727227 4.683929 3.257787 5.184091 6 7 8 9 10 6 N 0.000000 7 N 2.260892 0.000000 8 N 4.822414 6.672082 0.000000 9 N 9.773388 11.989295 7.608861 0.000000 10 C 1.318526 1.356297 6.124546 10.821502 0.000000 11 C 2.202711 1.316015 5.755359 11.718496 2.080451 12 C 2.434902 3.585358 3.287476 9.919627 3.462243 13 C 3.212625 4.412423 2.960519 9.977620 4.228649 14 C 4.648254 5.820817 2.465671 10.013753 5.718325 15 C 5.700042 6.886225 3.136599 10.290197 6.731168 16 C 4.954244 6.458876 1.300604 8.866873 6.173874 17 C 6.426333 8.089231 2.300858 7.743879 7.684735 18 C 5.701519 7.599850 1.376120 6.844970 7.008463 19 C 8.845044 11.070707 6.467126 1.158867 9.948448 20 C 6.175037 8.263949 2.455389 5.378910 7.470337 21 C 7.143080 9.194711 3.725382 4.819617 8.395238 22 C 7.890870 10.021657 4.864665 3.500806 9.095980 23 C 7.788652 10.009647 5.071725 2.586678 8.964404 24 C 6.908332 9.160129 4.231001 3.503763 8.100994 25 C 6.047899 8.253907 2.852551 4.823024 7.313208 26 C 3.666689 4.168510 4.417995 11.335182 4.292097 27 C 4.046953 4.522002 5.181523 11.559973 4.496371 28 C 5.021870 4.951596 6.523580 12.887430 5.169341 29 C 5.617361 5.085152 7.186252 13.940729 5.637039 30 C 5.345952 4.762609 6.661578 13.763195 5.468628 31 C 4.422223 4.293346 5.338258 12.521773 4.818345 32 H 2.093362 2.143891 6.849351 10.830933 1.077111 33 H 3.225294 2.145101 6.092639 12.481321 3.138543 34 H 3.441180 5.353395 2.001061 8.161752 4.678463 35 H 5.075270 5.883977 3.315424 10.918079 6.020531 36 H 7.312441 8.950465 3.339673 7.700193 8.550507 37 H 7.507368 9.423880 4.067266 5.621163 8.739614 38 H 8.739381 10.821843 5.822285 3.478930 9.910443 39 H 7.118701 9.376258 4.866746 3.484938 8.244925 40 H 5.548854 7.730706 2.497078 5.636261 6.806161 41 H 3.979535 4.870713 4.937483 10.789139 4.540053 42 H 6.530798 5.772603 8.255027 14.950421 6.406846 43 H 6.101667 5.247181 7.413232 14.648385 6.134205 44 H 3.278208 3.907051 3.767491 10.646639 4.105195 45 H 2.596549 4.192450 2.685314 8.939476 3.798378 46 H 5.619705 7.053530 2.930204 9.537910 6.699495 47 H 6.658083 7.845085 3.443724 10.479580 7.723107 48 H 5.901779 6.797167 4.136762 11.234249 6.777469 11 12 13 14 15 11 C 0.000000 12 C 2.507493 0.000000 13 C 3.426939 1.547503 0.000000 14 C 4.698551 2.530397 1.561129 0.000000 15 C 5.861104 3.896547 2.548969 1.529006 0.000000 16 C 5.369038 2.891658 2.505610 1.499202 2.477742 17 C 7.061202 4.642951 4.775904 3.903956 4.685743 18 C 6.700550 4.260875 4.244029 3.657668 4.329553 19 C 10.726422 8.843489 8.896623 8.886682 9.195259 20 C 7.537186 5.240656 5.257458 4.914582 5.441775 21 C 8.495650 6.283421 6.501585 6.128403 6.734156 22 C 9.452842 7.360935 7.564901 7.319998 7.836867 23 C 9.557500 7.552616 7.597664 7.512107 7.872119 24 C 8.716432 6.711532 6.566837 6.564446 6.804956 25 C 7.673488 5.513225 5.313556 5.206447 5.503901 26 C 3.272107 2.526763 1.516911 2.515673 3.005899 27 C 3.979680 3.630198 2.524335 3.557449 3.574423 28 C 4.563797 4.767141 3.792832 4.698191 4.578837 29 C 4.595425 5.104092 4.332911 5.070867 5.084123 30 C 3.987308 4.385670 3.832032 4.403618 4.703263 31 C 3.276389 3.084967 2.547518 3.130451 3.707534 32 H 3.119893 4.447628 5.127865 6.640190 7.571823 33 H 1.077384 2.827669 3.677451 4.707321 5.882588 34 H 4.652844 2.617253 1.920180 2.505693 3.040655 35 H 4.650624 2.758514 2.158494 1.090114 2.155236 36 H 7.931880 5.585991 5.826706 4.937435 5.690524 37 H 8.646791 6.439085 6.792903 6.298278 7.021395 38 H 10.263938 8.222208 8.525309 8.251438 8.816783 39 H 9.039262 7.172767 6.907039 7.035368 7.137415 40 H 7.155789 5.029485 4.594342 4.575016 4.723062 41 H 4.471114 3.882941 2.718491 3.785192 3.665333 42 H 5.418768 6.151035 5.412202 6.114643 6.041172 43 H 4.457499 5.044655 4.676066 5.090824 5.453516 44 H 2.653066 1.086915 2.180420 2.667933 4.137288 45 H 3.279073 1.087603 2.157068 2.840148 4.205570 46 H 6.161887 4.167622 2.765955 2.155793 1.088097 47 H 6.755829 4.689157 3.499580 2.165697 1.088619 48 H 5.811347 4.236013 2.803074 2.164681 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.425409 0.000000 18 C 2.222775 1.367128 0.000000 19 C 7.717340 6.598694 5.686109 0.000000 20 C 3.586005 2.530527 1.466151 4.220048 0.000000 21 C 4.711684 3.019422 2.496238 3.709493 1.398137 22 C 5.962644 4.395017 3.763842 2.447144 2.416661 23 C 6.306149 5.195539 4.258304 1.427813 2.792237 24 C 5.521382 4.933848 3.752536 2.448202 2.416609 25 C 4.140992 3.756440 2.478202 3.711444 1.397559 26 C 3.835267 6.192559 5.728593 10.280589 6.745022 27 C 4.832324 7.195248 6.543433 10.566937 7.381753 28 C 6.074867 8.472255 7.887049 11.912201 8.757767 29 C 6.521072 8.908568 8.512576 12.927069 9.528911 30 C 5.824399 8.126212 7.909463 12.702171 9.051467 31 C 4.494982 6.773411 6.558169 11.442456 7.717280 32 H 7.039823 8.459066 7.685555 10.041019 7.979462 33 H 5.485211 7.208788 7.030518 11.452459 8.019825 34 H 2.503648 4.249304 3.238410 7.107528 3.831384 35 H 2.116673 4.255869 4.324773 9.777413 5.690271 36 H 3.480403 1.076056 2.205488 6.594702 2.930949 37 H 4.819562 2.726483 2.720139 4.572629 2.154179 38 H 6.850003 5.056389 4.635803 2.664717 3.396908 39 H 6.159557 5.870829 4.619178 2.667142 3.396641 40 H 3.755857 4.023303 2.673798 4.583905 2.142620 41 H 4.855593 7.116031 6.287208 9.838414 6.944579 42 H 7.578585 9.968321 9.584858 13.950857 10.597862 43 H 6.467111 8.670235 8.595821 13.570303 9.808510 44 H 3.050657 4.666871 4.602597 9.546726 5.747200 45 H 2.621851 3.920360 3.444853 7.860521 4.307029 46 H 2.745751 4.790405 4.148552 8.479571 5.022514 47 H 2.700172 4.528967 4.396954 9.376841 5.560222 48 H 3.427233 5.715107 5.378403 10.156596 6.479552 21 22 23 24 25 21 C 0.000000 22 C 1.381194 0.000000 23 C 2.404696 1.398172 0.000000 24 C 2.780672 2.419160 1.396987 0.000000 25 C 2.407823 2.781465 2.405197 1.382456 0.000000 26 C 8.010457 9.054323 9.017914 7.917465 6.705554 27 C 8.711350 9.629395 9.397463 8.181042 7.086232 28 C 10.088232 11.011399 10.762527 9.527823 8.452529 29 C 10.816244 11.836515 11.716784 10.542334 9.389613 30 C 10.267563 11.381451 11.422410 10.346379 9.112511 31 C 8.909762 10.042619 10.138064 9.111303 7.850416 32 H 8.859798 9.423007 9.178443 8.326415 7.691774 33 H 8.965864 10.018751 10.224571 9.407324 8.281585 34 H 5.161871 6.039031 5.864702 4.735513 3.559299 35 H 6.795798 8.059341 8.379485 7.516661 6.144853 36 H 2.916144 4.237656 5.263261 5.278210 4.283547 37 H 1.081002 2.127647 3.379901 3.861484 3.391662 38 H 2.141451 1.080256 2.149756 3.396617 3.861688 39 H 3.860971 3.396955 2.148863 1.080315 2.142152 40 H 3.384470 3.861223 3.385782 2.138434 1.079798 41 H 8.297468 9.103395 8.738236 7.465168 6.468006 42 H 11.891443 12.903205 12.758011 11.564095 10.430508 43 H 10.972650 12.136864 12.263514 11.238022 9.974252 44 H 6.688017 7.863567 8.214862 7.471926 6.225726 45 H 5.276165 6.330561 6.569920 5.821082 4.656959 46 H 6.378095 7.351723 7.219073 6.058837 4.838078 47 H 6.761575 7.902697 8.040245 7.066848 5.765441 48 H 7.788488 8.875651 8.857932 7.737312 6.466801 26 27 28 29 30 26 C 0.000000 27 C 1.390843 0.000000 28 C 2.398656 1.382612 0.000000 29 C 2.816027 2.424465 1.382412 0.000000 30 C 2.437074 2.783414 2.377692 1.387731 0.000000 31 C 1.389658 2.373258 2.711950 2.385199 1.380110 32 H 5.183494 5.182826 5.782358 6.348295 6.342704 33 H 3.340237 4.224858 4.646635 4.370499 3.508222 34 H 3.183016 3.590407 4.972396 5.854282 5.615973 35 H 2.705438 3.936474 4.874057 4.942965 4.030483 36 H 7.235966 8.264004 9.534046 9.935014 9.104293 37 H 8.304189 9.142901 10.501416 11.113270 10.441464 38 H 10.027487 10.649634 12.032235 12.824581 12.320957 39 H 8.147547 8.229570 9.529050 10.638386 10.582121 40 H 5.892455 6.152765 7.500120 8.492502 8.311965 41 H 2.140567 1.078112 2.142557 3.396468 3.861432 42 H 3.895370 3.394929 2.139103 1.079619 2.158967 43 H 3.399962 3.862728 3.372343 2.159775 1.079916 44 H 2.887011 4.182730 5.160534 5.220507 4.249728 45 H 3.444928 4.433608 5.670267 6.125476 5.453000 46 H 3.359188 3.616835 4.722798 5.487920 5.324358 47 H 3.998257 4.617603 5.529446 5.916083 5.449250 48 H 2.664536 3.043432 3.800998 4.218032 3.951749 31 32 33 34 35 31 C 0.000000 32 H 5.784928 0.000000 33 H 2.897888 4.150035 0.000000 34 H 4.418031 5.319476 5.200114 0.000000 35 H 2.795799 7.020207 4.412448 3.510863 0.000000 36 H 7.755272 9.303806 8.052702 5.284455 5.196720 37 H 9.066071 9.275654 9.017904 5.699299 6.814720 38 H 10.967972 10.217510 10.811863 7.063293 8.930252 39 H 9.418698 8.366605 9.793616 5.001672 8.048075 40 H 7.106846 7.202890 7.770143 2.753688 5.593356 41 H 3.357589 5.080158 4.917396 3.149792 4.415068 42 H 3.376613 7.039593 5.143384 6.903033 5.941014 43 H 2.128565 7.028483 3.755591 6.533559 4.520535 44 H 2.960267 5.149506 2.562770 3.526833 2.457738 45 H 4.132077 4.662042 3.720873 2.376760 3.251340 46 H 4.351164 7.430382 6.361098 2.581164 3.053565 47 H 4.501219 8.586115 6.690166 3.872758 2.513859 48 H 3.199963 7.619244 5.749623 3.675962 2.478451 36 37 38 39 40 36 H 0.000000 37 H 2.283535 0.000000 38 H 4.694989 2.453449 0.000000 39 H 6.291106 4.941749 4.287088 0.000000 40 H 4.752818 4.282704 4.941461 2.469767 0.000000 41 H 8.189368 8.841172 10.147761 7.409358 5.483222 42 H 10.990033 12.191773 13.895913 11.621798 9.513979 43 H 9.595158 11.060924 13.042074 11.528016 9.219994 44 H 5.530432 6.675761 8.660036 8.024380 5.823739 45 H 4.820589 5.442200 7.169090 6.361000 4.323224 46 H 5.807043 6.822089 8.376486 6.278648 3.953173 47 H 5.430809 6.959992 8.834555 7.472882 5.096798 48 H 6.718920 8.081143 9.867300 7.989626 5.618378 41 42 43 44 45 41 H 0.000000 42 H 4.275929 0.000000 43 H 4.940800 2.519933 0.000000 44 H 4.640669 6.229934 4.702389 0.000000 45 H 4.474394 7.182397 6.118840 1.768791 0.000000 46 H 3.382030 6.440498 6.187215 4.648653 4.319714 47 H 4.731609 6.820511 6.074857 4.775411 4.899777 48 H 3.324447 5.108103 4.707138 4.427836 4.770882 46 47 48 46 H 0.000000 47 H 1.770494 0.000000 48 H 1.767593 1.767883 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393422 0.0703519 0.0656439 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.7055502519 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.6657277042 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65150.chk" B after Tr= -0.000012 -0.000008 0.000011 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2593 435. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 3334 2864. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54787844 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 -0.000000213 0.000000504 -0.000000595 2 9 0.000000978 0.000001052 0.000000255 3 9 0.000001029 0.000000757 0.000000442 4 8 0.000000111 0.000000013 0.000000049 5 7 0.000000624 0.000000054 0.000000661 6 7 0.000000783 -0.000000567 0.000000962 7 7 0.000001125 -0.000000221 0.000001278 8 7 -0.000000380 -0.000000073 -0.000000393 9 7 -0.000002084 -0.000002300 -0.000000505 10 6 0.000001005 -0.000000507 0.000001196 11 6 0.000001181 0.000000149 0.000000941 12 6 0.000000427 0.000000048 0.000000339 13 6 0.000000320 0.000000425 0.000000096 14 6 0.000000140 0.000000639 -0.000000279 15 6 -0.000000075 0.000000834 -0.000000570 16 6 -0.000000387 0.000000434 -0.000000524 17 6 -0.000000636 0.000000042 -0.000000667 18 6 -0.000000809 -0.000000254 -0.000000350 19 6 -0.000001956 -0.000001880 -0.000000611 20 6 -0.000001053 -0.000000632 -0.000000597 21 6 -0.000001208 -0.000000928 -0.000000508 22 6 -0.000001410 -0.000001372 -0.000000591 23 6 -0.000001626 -0.000001480 -0.000000547 24 6 -0.000001389 -0.000001282 -0.000000383 25 6 -0.000001002 -0.000000915 -0.000000408 26 6 0.000000699 0.000000629 0.000000201 27 6 0.000000672 0.000000578 0.000000288 28 6 0.000000950 0.000000866 0.000000420 29 6 0.000001316 0.000001167 0.000000477 30 6 0.000001296 0.000001245 0.000000424 31 6 0.000001005 0.000000971 0.000000282 32 1 0.000001003 -0.000000829 0.000001414 33 1 0.000001363 0.000000390 0.000000960 34 1 -0.000000135 -0.000000159 -0.000000007 35 1 0.000000318 0.000000887 -0.000000260 36 1 -0.000000843 -0.000000041 -0.000000754 37 1 -0.000001208 -0.000000749 -0.000000609 38 1 -0.000001690 -0.000001496 -0.000000652 39 1 -0.000001441 -0.000001404 -0.000000425 40 1 -0.000000917 -0.000000667 -0.000000472 41 1 0.000000465 0.000000300 0.000000243 42 1 0.000001541 0.000001385 0.000000563 43 1 0.000001519 0.000001516 0.000000462 44 1 0.000000636 0.000000358 0.000000331 45 1 0.000000231 -0.000000136 0.000000309 46 1 -0.000000239 0.000000561 -0.000000574 47 1 -0.000000222 0.000001036 -0.000000831 48 1 0.000000182 0.000001052 -0.000000480 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002300 RMS 0.000000860 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 0.000000034 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= -4.32D-11 DEPred=-2.54D-11 R= 1.70D+00 Trust test= 1.70D+00 RLast= 6.94D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 -1 ITU= -1 0 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00173 0.00196 0.00310 0.00371 0.00691 Eigenvalues --- 0.00860 0.01142 0.01376 0.01700 0.01776 Eigenvalues --- 0.01839 0.01878 0.01945 0.02113 0.02127 Eigenvalues --- 0.02183 0.02194 0.02222 0.02231 0.02237 Eigenvalues --- 0.02247 0.02257 0.02267 0.02281 0.02296 Eigenvalues --- 0.02310 0.02319 0.02320 0.02335 0.02404 Eigenvalues --- 0.02503 0.02589 0.02658 0.03770 0.04565 Eigenvalues --- 0.04861 0.05001 0.05392 0.05463 0.05590 Eigenvalues --- 0.05706 0.06019 0.06601 0.06758 0.07133 Eigenvalues --- 0.07617 0.08081 0.08322 0.09526 0.12798 Eigenvalues --- 0.15292 0.15551 0.15887 0.15922 0.15996 Eigenvalues --- 0.16001 0.16001 0.16003 0.16006 0.16021 Eigenvalues --- 0.16031 0.16130 0.16233 0.16700 0.17182 Eigenvalues --- 0.19021 0.19625 0.20968 0.22059 0.22245 Eigenvalues --- 0.22712 0.23006 0.23139 0.23777 0.24111 Eigenvalues --- 0.24488 0.24647 0.24897 0.25001 0.25008 Eigenvalues --- 0.25607 0.25786 0.26023 0.26425 0.27438 Eigenvalues --- 0.29720 0.29863 0.30634 0.30965 0.32535 Eigenvalues --- 0.33769 0.34294 0.34803 0.34988 0.35047 Eigenvalues --- 0.35136 0.35329 0.35526 0.35894 0.35955 Eigenvalues --- 0.35992 0.36022 0.36034 0.36084 0.36179 Eigenvalues --- 0.36504 0.36575 0.36637 0.37341 0.38356 Eigenvalues --- 0.39233 0.41306 0.41933 0.42929 0.43212 Eigenvalues --- 0.43499 0.44250 0.46140 0.46472 0.47200 Eigenvalues --- 0.47266 0.47540 0.48007 0.48353 0.48635 Eigenvalues --- 0.48856 0.50051 0.51082 0.52332 0.52822 Eigenvalues --- 0.53079 0.53695 0.54955 0.56202 0.60955 Eigenvalues --- 0.64658 0.68365 1.29424 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 143 142 141 140 139 138 137 136 135 134 RFO step: Lambda=-2.02946210D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.63827 0.36173 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000903 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27545 -0.00000 -0.00000 -0.00000 -0.00000 3.27545 R2 3.23734 0.00000 0.00000 0.00000 0.00000 3.23734 R3 2.56532 0.00000 -0.00000 0.00000 0.00000 2.56532 R4 2.53478 0.00000 0.00000 -0.00000 0.00000 2.53478 R5 2.65006 0.00000 0.00000 -0.00000 0.00000 2.65006 R6 1.83392 0.00000 0.00000 0.00000 0.00000 1.83392 R7 2.54774 0.00000 0.00000 0.00000 0.00000 2.54775 R8 2.54093 -0.00000 -0.00000 -0.00000 -0.00000 2.54093 R9 2.72097 0.00000 0.00000 0.00000 0.00000 2.72097 R10 2.49165 0.00000 -0.00000 0.00000 0.00000 2.49165 R11 2.56303 0.00000 -0.00000 0.00000 0.00000 2.56303 R12 2.48691 -0.00000 0.00000 -0.00000 -0.00000 2.48691 R13 2.45779 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0.00048 D98 -3.13370 0.00000 -0.00000 0.00000 -0.00000 -3.13370 D99 3.13957 -0.00000 -0.00000 -0.00000 -0.00000 3.13957 D100 0.00539 0.00000 -0.00000 0.00000 -0.00000 0.00539 D101 3.13400 0.00000 0.00000 0.00000 0.00000 3.13400 D102 -0.01415 0.00000 -0.00000 0.00000 0.00000 -0.01415 D103 -0.00351 0.00000 -0.00000 0.00000 -0.00000 -0.00351 D104 3.13152 -0.00000 -0.00000 0.00000 -0.00000 3.13152 D105 0.03077 -0.00000 0.00000 -0.00000 -0.00000 0.03077 D106 -3.13430 -0.00000 -0.00000 -0.00000 -0.00000 -3.13430 D107 -3.11498 -0.00000 0.00000 -0.00000 0.00000 -3.11498 D108 0.00313 -0.00000 0.00000 -0.00000 0.00000 0.00313 D109 -3.14026 -0.00000 -0.00000 0.00000 -0.00000 -3.14026 D110 -0.00066 -0.00000 0.00000 -0.00000 0.00000 -0.00066 D111 0.00795 0.00000 0.00000 -0.00000 0.00000 0.00795 D112 -3.13564 0.00000 0.00000 -0.00000 0.00000 -3.13564 D113 -3.13826 0.00000 0.00000 0.00000 0.00000 -3.13826 D114 -0.00363 0.00000 0.00000 -0.00000 0.00000 -0.00363 D115 0.00534 0.00000 -0.00000 0.00000 -0.00000 0.00534 D116 3.13996 -0.00000 -0.00000 -0.00000 -0.00000 3.13996 D117 -0.00564 0.00000 0.00000 -0.00000 0.00000 -0.00564 D118 3.13151 0.00000 -0.00000 -0.00000 -0.00000 3.13151 D119 -3.14016 0.00000 0.00000 -0.00000 0.00000 -3.14016 D120 -0.00302 0.00000 -0.00000 0.00000 0.00000 -0.00302 D121 3.11986 -0.00000 -0.00000 0.00000 -0.00000 3.11986 D122 0.00151 -0.00000 -0.00000 0.00000 -0.00000 0.00151 D123 -0.01739 0.00000 -0.00000 0.00000 0.00000 -0.01739 D124 -3.13574 -0.00000 0.00000 0.00000 0.00000 -3.13574 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 0.000009 0.000004 NO Predicted change in Energy=-5.673162D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901151 8.086282 6.690733 2 9 0 -1.728368 11.014383 3.034130 3 9 0 2.309231 9.219941 -0.088457 4 8 0 1.183024 8.321558 4.465790 5 7 0 1.082105 11.276533 4.991512 6 7 0 2.353303 11.065664 5.388068 7 7 0 2.189114 12.999837 4.228908 8 7 0 -0.473191 7.322539 6.508630 9 7 0 3.562760 4.012998 12.045127 10 6 0 2.973050 12.125786 4.907896 11 6 0 1.006468 12.426895 4.299481 12 6 0 0.044189 10.308588 5.234527 13 6 0 0.064049 9.132851 4.228538 14 6 0 -1.251568 8.307419 4.386444 15 6 0 -1.243537 7.077581 3.477986 16 6 0 -1.419509 7.883122 5.814510 17 6 0 -2.169791 7.365896 8.062213 18 6 0 -0.873570 7.026030 7.791395 19 6 0 2.812863 4.525977 11.325767 20 6 0 0.072005 6.389152 8.713281 21 6 0 -0.186734 6.321745 10.085614 22 6 0 0.705720 5.710481 10.944438 23 6 0 1.886740 5.156826 10.440907 24 6 0 2.159063 5.225018 9.072418 25 6 0 1.257283 5.835942 8.221096 26 6 0 0.181200 9.636755 2.802573 27 6 0 1.215629 9.197572 1.983110 28 6 0 1.303581 9.659258 0.682831 29 6 0 0.394439 10.553037 0.148337 30 6 0 -0.638784 11.002664 0.958325 31 6 0 -0.723226 10.538856 2.255420 32 1 0 4.028624 12.277113 5.059657 33 1 0 0.081383 12.794392 3.887266 34 1 0 1.035048 7.887698 5.321171 35 1 0 -2.084295 8.956775 4.115795 36 1 0 -2.728248 7.215773 8.969673 37 1 0 -1.085729 6.764833 10.490639 38 1 0 0.501043 5.664412 12.004126 39 1 0 3.072609 4.797688 8.685246 40 1 0 1.460731 5.884205 7.161737 41 1 0 1.945487 8.504565 2.369601 42 1 0 0.500680 10.889586 -0.871969 43 1 0 -1.373828 11.707990 0.599934 44 1 0 -0.910518 10.826674 5.195704 45 1 0 0.187958 9.910933 6.236566 46 1 0 -0.383984 6.452761 3.711917 47 1 0 -2.151518 6.493597 3.618077 48 1 0 -1.181189 7.376830 2.433268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829073 0.000000 3 F 8.625004 5.410432 0.000000 4 O 4.656846 4.216297 4.776672 0.000000 5 N 5.378790 3.434942 5.616181 3.003072 0.000000 6 N 6.179235 4.712080 5.779357 3.122542 1.348209 7 N 7.490955 4.551504 5.739484 4.791098 2.185591 8 N 2.551755 5.222771 7.406994 2.813234 4.511614 9 N 9.329701 12.578295 13.263011 9.037322 10.424302 10 C 7.348628 5.181655 5.817915 4.227505 2.074583 11 C 6.310983 3.328008 5.588895 4.112496 1.344604 12 C 3.966637 2.912362 5.886402 2.415820 1.439876 13 C 3.993761 2.859988 4.866710 1.402351 2.492777 14 C 2.842495 3.063290 5.791091 2.435926 3.824628 15 C 3.753253 3.991300 5.470959 2.900247 5.032948 16 C 1.733293 4.198894 7.108841 2.963857 4.295421 17 C 1.713126 6.227996 9.483277 5.008883 5.941137 18 C 2.539030 6.266515 8.776989 4.119177 5.452595 19 C 8.173693 11.466187 12.351982 8.007628 9.417448 20 C 3.976255 7.542338 9.512578 4.796846 6.225621 21 C 4.691147 8.609350 10.869273 6.120287 7.218708 22 C 6.062009 9.830012 11.688128 7.001316 8.158427 23 C 6.750512 10.111396 11.294021 6.797998 8.233721 24 C 6.282119 9.224413 9.995179 5.635800 7.377972 25 C 4.969770 7.914227 9.033644 4.504013 6.329371 26 C 5.198332 2.365994 3.613904 2.345141 2.879575 27 C 6.351736 3.615600 2.342618 2.632899 3.659288 28 C 7.499928 4.069113 1.341349 4.014318 4.607532 29 C 7.729731 3.612056 2.345132 4.923592 4.944964 30 C 6.817925 2.344418 3.600646 4.775942 4.393525 31 C 5.516383 1.357507 4.053282 3.665506 3.359997 32 H 8.261069 6.232192 6.229421 4.908822 3.112520 33 H 6.238688 2.677960 5.791924 4.642686 2.127133 34 H 4.172386 4.758486 5.715111 0.970468 3.405157 35 H 2.838190 2.351688 6.086712 3.346844 4.021722 36 H 2.445659 7.117575 10.556639 6.066777 6.843562 37 H 4.413759 8.606462 11.378514 6.623401 7.436084 38 H 6.758144 10.679573 12.733495 8.021972 9.000572 39 H 7.104839 9.676352 9.854792 5.813089 7.718886 40 H 4.908870 7.316162 8.025734 3.644989 5.824984 41 H 6.506692 4.498666 2.585754 2.238046 3.911988 42 H 8.753595 4.499093 2.583111 5.962552 5.904929 43 H 7.248953 2.555797 4.497688 5.740231 5.050120 44 H 3.702362 2.318732 6.393022 3.345339 2.052953 45 H 3.616381 3.891722 6.706950 2.579131 2.052930 46 H 4.228223 4.803661 5.417891 2.552693 5.201495 47 H 3.541160 4.577942 6.408559 3.896053 5.934569 48 H 4.646246 3.727228 4.683929 3.257784 5.184090 6 7 8 9 10 6 N 0.000000 7 N 2.260892 0.000000 8 N 4.822418 6.672084 0.000000 9 N 9.773398 11.989305 7.608861 0.000000 10 C 1.318526 1.356297 6.124550 10.821514 0.000000 11 C 2.202711 1.316014 5.755361 11.718503 2.080451 12 C 2.434902 3.585358 3.287478 9.919630 3.462243 13 C 3.212625 4.412423 2.960520 9.977622 4.228649 14 C 4.648254 5.820816 2.465671 10.013752 5.718325 15 C 5.700042 6.886225 3.136596 10.290193 6.731168 16 C 4.954244 6.458875 1.300605 8.866873 6.173874 17 C 6.426329 8.089225 2.300858 7.743879 7.684730 18 C 5.701520 7.599849 1.376120 6.844970 7.008464 19 C 8.845053 11.070716 6.467126 1.158867 9.948459 20 C 6.175040 8.263952 2.455389 5.378910 7.470341 21 C 7.143073 9.194703 3.725381 4.819617 8.395230 22 C 7.890866 10.021652 4.864664 3.500806 9.095976 23 C 7.788660 10.009654 5.071725 2.586678 8.964412 24 C 6.908351 9.160147 4.231001 3.503763 8.101014 25 C 6.047917 8.253924 2.852552 4.823024 7.313227 26 C 3.666688 4.168509 4.417995 11.335184 4.292096 27 C 4.046951 4.522002 5.181523 11.559974 4.496370 28 C 5.021867 4.951595 6.523580 12.887432 5.169338 29 C 5.617359 5.085150 7.186252 13.940730 5.637036 30 C 5.345950 4.762607 6.661578 13.763197 5.468625 31 C 4.422221 4.293344 5.338259 12.521775 4.818342 32 H 2.093362 2.143891 6.849355 10.830947 1.077111 33 H 3.225294 2.145101 6.092640 12.481328 3.138543 34 H 3.441183 5.353397 2.001062 8.161753 4.678465 35 H 5.075270 5.883976 3.315424 10.918079 6.020531 36 H 7.312436 8.950458 3.339673 7.700192 8.550501 37 H 7.507351 9.423860 4.067264 5.621163 8.739595 38 H 8.739371 10.821832 5.822284 3.478931 9.910432 39 H 7.118729 9.376286 4.866747 3.484937 8.244957 40 H 5.548883 7.730733 2.497080 5.636261 6.806192 41 H 3.979534 4.870713 4.937484 10.789140 4.540052 42 H 6.530795 5.772600 8.255028 14.950423 6.406843 43 H 6.101665 5.247178 7.413232 14.648387 6.134201 44 H 3.278208 3.907051 3.767491 10.646642 4.105195 45 H 2.596550 4.192450 2.685316 8.939480 3.798378 46 H 5.619706 7.053532 2.930200 9.537904 6.699497 47 H 6.658083 7.845084 3.443722 10.479576 7.723107 48 H 5.901777 6.797166 4.136760 11.234244 6.777468 11 12 13 14 15 11 C 0.000000 12 C 2.507492 0.000000 13 C 3.426940 1.547503 0.000000 14 C 4.698551 2.530397 1.561129 0.000000 15 C 5.861104 3.896547 2.548969 1.529006 0.000000 16 C 5.369037 2.891657 2.505609 1.499202 2.477742 17 C 7.061196 4.642946 4.775902 3.903956 4.685745 18 C 6.700549 4.260874 4.244028 3.657667 4.329553 19 C 10.726428 8.843492 8.896624 8.886681 9.195256 20 C 7.537187 5.240657 5.257458 4.914581 5.441773 21 C 8.495641 6.283414 6.501581 6.128402 6.734156 22 C 9.452837 7.360930 7.564898 7.319996 7.836866 23 C 9.557505 7.552618 7.597665 7.512106 7.872116 24 C 8.716447 6.711542 6.566843 6.564447 6.804951 25 C 7.673502 5.513235 5.313562 5.206447 5.503895 26 C 3.272107 2.526763 1.516911 2.515673 3.005899 27 C 3.979680 3.630198 2.524335 3.557449 3.574424 28 C 4.563798 4.767140 3.792832 4.698191 4.578838 29 C 4.595424 5.104092 4.332911 5.070867 5.084124 30 C 3.987307 4.385669 3.832032 4.403618 4.703264 31 C 3.276388 3.084967 2.547517 3.130451 3.707535 32 H 3.119893 4.447628 5.127865 6.640190 7.571823 33 H 1.077384 2.827669 3.677451 4.707320 5.882588 34 H 4.652846 2.617254 1.920180 2.505693 3.040653 35 H 4.650623 2.758514 2.158494 1.090114 2.155236 36 H 7.931873 5.585985 5.826704 4.937435 5.690527 37 H 8.646773 6.439071 6.792895 6.298275 7.021397 38 H 10.263926 8.222199 8.525304 8.251437 8.816783 39 H 9.039285 7.172783 6.907048 7.035369 7.137407 40 H 7.155813 5.029502 4.594353 4.575017 4.723053 41 H 4.471115 3.882941 2.718491 3.785193 3.665334 42 H 5.418767 6.151035 5.412202 6.114643 6.041174 43 H 4.457497 5.044655 4.676066 5.090824 5.453517 44 H 2.653066 1.086915 2.180419 2.667933 4.137288 45 H 3.279073 1.087603 2.157068 2.840149 4.205570 46 H 6.161889 4.167622 2.765956 2.155793 1.088097 47 H 6.755828 4.689157 3.499580 2.165697 1.088619 48 H 5.811347 4.236013 2.803073 2.164681 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.425409 0.000000 18 C 2.222775 1.367128 0.000000 19 C 7.717340 6.598694 5.686109 0.000000 20 C 3.586004 2.530526 1.466151 4.220048 0.000000 21 C 4.711683 3.019423 2.496237 3.709493 1.398137 22 C 5.962644 4.395018 3.763842 2.447144 2.416661 23 C 6.306149 5.195538 4.258304 1.427813 2.792237 24 C 5.521382 4.933847 3.752536 2.448202 2.416609 25 C 4.140992 3.756439 2.478202 3.711444 1.397559 26 C 3.835266 6.192558 5.728592 10.280590 6.745022 27 C 4.832324 7.195247 6.543433 10.566938 7.381754 28 C 6.074867 8.472254 7.887049 11.912203 8.757767 29 C 6.521071 8.908567 8.512576 12.927071 9.528912 30 C 5.824398 8.126210 7.909462 12.702173 9.051467 31 C 4.494982 6.773409 6.558168 11.442457 7.717279 32 H 7.039824 8.459063 7.685556 10.041032 7.979467 33 H 5.485209 7.208781 7.030516 11.452465 8.019825 34 H 2.503649 4.249303 3.238410 7.107529 3.831384 35 H 2.116673 4.255869 4.324773 9.777413 5.690271 36 H 3.480403 1.076056 2.205488 6.594701 2.930948 37 H 4.819560 2.726485 2.720139 4.572629 2.154179 38 H 6.850002 5.056390 4.635803 2.664717 3.396908 39 H 6.159557 5.870827 4.619178 2.667142 3.396641 40 H 3.755858 4.023301 2.673797 4.583905 2.142620 41 H 4.855593 7.116031 6.287209 9.838415 6.944579 42 H 7.578585 9.968320 9.584858 13.950859 10.597862 43 H 6.467110 8.670233 8.595820 13.570305 9.808510 44 H 3.050654 4.666865 4.602594 9.546728 5.747199 45 H 2.621850 3.920355 3.444852 7.860525 4.307030 46 H 2.745750 4.790406 4.148550 8.479565 5.022510 47 H 2.700173 4.528972 4.396955 9.376838 5.560222 48 H 3.427233 5.715109 5.378402 10.156591 6.479549 21 22 23 24 25 21 C 0.000000 22 C 1.381194 0.000000 23 C 2.404696 1.398172 0.000000 24 C 2.780672 2.419161 1.396987 0.000000 25 C 2.407824 2.781466 2.405197 1.382456 0.000000 26 C 8.010453 9.054320 9.017915 7.917470 6.705560 27 C 8.711346 9.629392 9.397465 8.181048 7.086237 28 C 10.088228 11.011396 10.762528 9.527828 8.452534 29 C 10.816240 11.836513 11.716785 10.542339 9.389618 30 C 10.267558 11.381448 11.422411 10.346384 9.112515 31 C 8.909758 10.042615 10.138065 9.111308 7.850421 32 H 8.859791 9.423004 9.178453 8.326438 7.691795 33 H 8.965855 10.018745 10.224575 9.407336 8.281596 34 H 5.161867 6.039028 5.864703 4.735518 3.559306 35 H 6.795797 8.059340 8.379485 7.516662 6.144855 36 H 2.916145 4.237657 5.263260 5.278207 4.283545 37 H 1.081002 2.127647 3.379901 3.861484 3.391662 38 H 2.141451 1.080256 2.149756 3.396617 3.861688 39 H 3.860971 3.396955 2.148863 1.080315 2.142152 40 H 3.384470 3.861224 3.385782 2.138434 1.079798 41 H 8.297465 9.103393 8.738237 7.465173 6.468011 42 H 11.891439 12.903202 12.758012 11.564100 10.430513 43 H 10.972645 12.136861 12.263515 11.238026 9.974257 44 H 6.688009 7.863561 8.214864 7.471934 6.225734 45 H 5.276157 6.330556 6.569923 5.821093 4.656970 46 H 6.378094 7.351720 7.219068 6.058829 4.838070 47 H 6.761578 7.902698 8.040242 7.066841 5.765434 48 H 7.788488 8.875650 8.857928 7.737306 6.466795 26 27 28 29 30 26 C 0.000000 27 C 1.390842 0.000000 28 C 2.398655 1.382612 0.000000 29 C 2.816027 2.424465 1.382412 0.000000 30 C 2.437074 2.783414 2.377692 1.387731 0.000000 31 C 1.389658 2.373258 2.711950 2.385199 1.380110 32 H 5.183492 5.182824 5.782355 6.348291 6.342700 33 H 3.340238 4.224859 4.646637 4.370500 3.508223 34 H 3.183017 3.590407 4.972397 5.854282 5.615973 35 H 2.705438 3.936473 4.874056 4.942964 4.030482 36 H 7.235964 8.264003 9.534045 9.935013 9.104291 37 H 8.304180 9.142894 10.501409 11.113262 10.441455 38 H 10.027482 10.649629 12.032230 12.824575 12.320952 39 H 8.147555 8.229579 9.529058 10.638394 10.582130 40 H 5.892465 6.152775 7.500129 8.492511 8.311974 41 H 2.140567 1.078112 2.142557 3.396468 3.861432 42 H 3.895370 3.394929 2.139103 1.079619 2.158967 43 H 3.399962 3.862728 3.372343 2.159775 1.079916 44 H 2.887011 4.182730 5.160534 5.220508 4.249729 45 H 3.444928 4.433607 5.670266 6.125476 5.453000 46 H 3.359190 3.616838 4.722802 5.487924 5.324360 47 H 3.998257 4.617604 5.529446 5.916083 5.449250 48 H 2.664536 3.043432 3.800998 4.218033 3.951751 31 32 33 34 35 31 C 0.000000 32 H 5.784925 0.000000 33 H 2.897888 4.150035 0.000000 34 H 4.418031 5.319479 5.200115 0.000000 35 H 2.795798 7.020207 4.412447 3.510863 0.000000 36 H 7.755269 9.303801 8.052694 5.284454 5.196720 37 H 9.066063 9.275635 9.017885 5.699292 6.814718 38 H 10.967967 10.217499 10.811851 7.063289 8.930251 39 H 9.418706 8.366640 9.793636 5.001681 8.048077 40 H 7.106855 7.202922 7.770163 2.753702 5.593358 41 H 3.357589 5.080156 4.917398 3.149792 4.415068 42 H 3.376613 7.039589 5.143385 6.903033 5.941013 43 H 2.128565 7.028479 3.755590 6.533559 4.520534 44 H 2.960268 5.149506 2.562770 3.526833 2.457738 45 H 4.132077 4.662042 3.720873 2.376760 3.251341 46 H 4.351166 7.430383 6.361100 2.581162 3.053565 47 H 4.501219 8.586115 6.690166 3.872757 2.513859 48 H 3.199964 7.619242 5.749624 3.675959 2.478452 36 37 38 39 40 36 H 0.000000 37 H 2.283539 0.000000 38 H 4.694991 2.453449 0.000000 39 H 6.291103 4.941749 4.287088 0.000000 40 H 4.752815 4.282704 4.941461 2.469767 0.000000 41 H 8.189367 8.841165 10.147756 7.409366 5.483233 42 H 10.990032 12.191765 13.895908 11.621807 9.513988 43 H 9.595155 11.060915 13.042069 11.528024 9.220003 44 H 5.530425 6.675746 8.660026 8.024392 5.823754 45 H 4.820584 5.442184 7.169080 6.361016 4.323243 46 H 5.807044 6.822090 8.376484 6.278638 3.953161 47 H 5.430814 6.959999 8.834559 7.472872 5.096786 48 H 6.718923 8.081144 9.867299 7.989618 5.618371 41 42 43 44 45 41 H 0.000000 42 H 4.275929 0.000000 43 H 4.940800 2.519933 0.000000 44 H 4.640669 6.229935 4.702390 0.000000 45 H 4.474393 7.182396 6.118840 1.768791 0.000000 46 H 3.382033 6.440501 6.187218 4.648653 4.319713 47 H 4.731609 6.820511 6.074856 4.775410 4.899777 48 H 3.324446 5.108104 4.707141 4.427837 4.770882 46 47 48 46 H 0.000000 47 H 1.770494 0.000000 48 H 1.767593 1.767883 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393424 0.0703519 0.0656439 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.7055947112 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.6657721612 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65150.chk" B after Tr= 0.000004 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= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2609 5. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 2986 2432. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54787844 A.U. after 3 cycles NFock= 3 Conv=0.62D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000347 0.000000536 -0.000000599 2 9 0.000000972 0.000001063 0.000000257 3 9 0.000001002 0.000000764 0.000000460 4 8 0.000000094 0.000000006 0.000000091 5 7 0.000000769 -0.000000089 0.000000735 6 7 0.000000631 -0.000000458 0.000000874 7 7 0.000001287 -0.000000145 0.000001254 8 7 -0.000000483 -0.000000031 -0.000000352 9 7 -0.000002076 -0.000002303 -0.000000498 10 6 0.000000973 -0.000000588 0.000001240 11 6 0.000001125 0.000000084 0.000001000 12 6 0.000000483 0.000000129 0.000000367 13 6 0.000000342 0.000000354 0.000000108 14 6 0.000000117 0.000000638 -0.000000297 15 6 -0.000000049 0.000000822 -0.000000567 16 6 -0.000000158 0.000000323 -0.000000363 17 6 -0.000000649 0.000000017 -0.000000627 18 6 -0.000000681 -0.000000220 -0.000000601 19 6 -0.000002053 -0.000001811 -0.000000699 20 6 -0.000001019 -0.000000666 -0.000000534 21 6 -0.000001213 -0.000000940 -0.000000550 22 6 -0.000001418 -0.000001387 -0.000000613 23 6 -0.000001543 -0.000001531 -0.000000488 24 6 -0.000001383 -0.000001262 -0.000000354 25 6 -0.000001051 -0.000000866 -0.000000440 26 6 0.000000694 0.000000620 0.000000233 27 6 0.000000691 0.000000563 0.000000286 28 6 0.000001006 0.000000835 0.000000396 29 6 0.000001305 0.000001179 0.000000469 30 6 0.000001290 0.000001261 0.000000403 31 6 0.000000986 0.000000983 0.000000288 32 1 0.000000994 -0.000000818 0.000001402 33 1 0.000001287 0.000000425 0.000000921 34 1 -0.000000136 -0.000000132 -0.000000051 35 1 0.000000301 0.000000904 -0.000000271 36 1 -0.000000869 -0.000000036 -0.000000745 37 1 -0.000001207 -0.000000788 -0.000000613 38 1 -0.000001705 -0.000001517 -0.000000656 39 1 -0.000001436 -0.000001375 -0.000000422 40 1 -0.000000911 -0.000000652 -0.000000409 41 1 0.000000456 0.000000301 0.000000237 42 1 0.000001540 0.000001386 0.000000559 43 1 0.000001520 0.000001520 0.000000460 44 1 0.000000613 0.000000366 0.000000332 45 1 0.000000220 -0.000000133 0.000000271 46 1 -0.000000256 0.000000579 -0.000000576 47 1 -0.000000227 0.000001030 -0.000000831 48 1 0.000000173 0.000001058 -0.000000489 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002303 RMS 0.000000860 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 0.000000026 Search for a local minimum. Step number 144 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 144 DE= 2.86D-11 DEPred=-5.67D-12 R=-5.05D+00 Trust test=-5.05D+00 RLast= 2.54D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 ITU= -1 -1 0 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 -1 -1 0 -1 Eigenvalues --- 0.00173 0.00196 0.00310 0.00371 0.00691 Eigenvalues --- 0.00860 0.01142 0.01376 0.01700 0.01776 Eigenvalues --- 0.01839 0.01878 0.01945 0.02113 0.02127 Eigenvalues --- 0.02183 0.02194 0.02222 0.02231 0.02237 Eigenvalues --- 0.02247 0.02257 0.02267 0.02281 0.02296 Eigenvalues --- 0.02310 0.02319 0.02320 0.02335 0.02404 Eigenvalues --- 0.02503 0.02589 0.02658 0.03770 0.04565 Eigenvalues --- 0.04861 0.05001 0.05392 0.05463 0.05590 Eigenvalues --- 0.05706 0.06019 0.06601 0.06758 0.07133 Eigenvalues --- 0.07617 0.08081 0.08322 0.09526 0.12798 Eigenvalues --- 0.15292 0.15551 0.15887 0.15922 0.15996 Eigenvalues --- 0.16001 0.16001 0.16003 0.16006 0.16021 Eigenvalues --- 0.16031 0.16130 0.16233 0.16700 0.17182 Eigenvalues --- 0.19021 0.19625 0.20968 0.22059 0.22245 Eigenvalues --- 0.22712 0.23006 0.23139 0.23777 0.24111 Eigenvalues --- 0.24488 0.24647 0.24897 0.25001 0.25008 Eigenvalues --- 0.25607 0.25786 0.26023 0.26425 0.27438 Eigenvalues --- 0.29720 0.29863 0.30634 0.30965 0.32535 Eigenvalues --- 0.33769 0.34294 0.34803 0.34988 0.35047 Eigenvalues --- 0.35136 0.35329 0.35526 0.35894 0.35955 Eigenvalues --- 0.35992 0.36022 0.36034 0.36084 0.36179 Eigenvalues --- 0.36504 0.36575 0.36637 0.37341 0.38356 Eigenvalues --- 0.39233 0.41306 0.41933 0.42929 0.43212 Eigenvalues --- 0.43499 0.44250 0.46140 0.46472 0.47200 Eigenvalues --- 0.47266 0.47540 0.48007 0.48353 0.48635 Eigenvalues --- 0.48856 0.50051 0.51082 0.52332 0.52822 Eigenvalues --- 0.53079 0.53695 0.54955 0.56202 0.60955 Eigenvalues --- 0.64658 0.68365 1.29424 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 144 143 142 141 140 139 138 137 136 135 RFO step: Lambda=-8.59900677D-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= 1.72891030D-03 Skip linear search -- no minimum in search direction. 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 3.27545 0.00000 0.00000 0.00000 0.00000 3.27545 R2 3.23734 0.00000 0.00000 -0.00000 -0.00000 3.23734 R3 2.56532 0.00000 0.00000 0.00000 0.00000 2.56532 R4 2.53478 -0.00000 0.00000 -0.00000 -0.00000 2.53478 R5 2.65006 -0.00000 0.00000 -0.00000 -0.00000 2.65006 R6 1.83392 -0.00000 0.00000 -0.00000 -0.00000 1.83392 R7 2.54775 -0.00000 0.00000 -0.00000 -0.00000 2.54774 R8 2.54093 0.00000 0.00000 0.00000 0.00000 2.54093 R9 2.72097 -0.00000 0.00000 -0.00000 -0.00000 2.72097 R10 2.49165 -0.00000 0.00000 -0.00000 -0.00000 2.49165 R11 2.56303 0.00000 0.00000 0.00000 0.00000 2.56303 R12 2.48691 0.00000 0.00000 -0.00000 -0.00000 2.48691 R13 2.45779 -0.00000 0.00000 -0.00000 -0.00000 2.45779 R14 2.60049 -0.00000 0.00000 0.00000 0.00000 2.60049 R15 2.18994 0.00000 0.00000 0.00000 0.00000 2.18994 R16 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R17 2.03596 0.00000 0.00000 0.00000 0.00000 2.03596 R18 2.92436 -0.00000 0.00000 0.00000 0.00000 2.92436 R19 2.05397 -0.00000 0.00000 -0.00000 -0.00000 2.05397 R20 2.05527 -0.00000 0.00000 -0.00000 -0.00000 2.05527 R21 2.95011 0.00000 0.00000 -0.00000 -0.00000 2.95011 R22 2.86655 -0.00000 0.00000 0.00000 0.00000 2.86655 R23 2.88940 0.00000 0.00000 0.00000 0.00000 2.88940 R24 2.83308 0.00000 0.00000 0.00000 0.00000 2.83308 R25 2.06002 0.00000 0.00000 0.00000 0.00000 2.06002 R26 2.05621 -0.00000 0.00000 0.00000 0.00000 2.05621 R27 2.05719 0.00000 0.00000 0.00000 0.00000 2.05719 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58350 0.00000 0.00000 0.00000 0.00000 2.58350 R30 2.03345 0.00000 0.00000 -0.00000 -0.00000 2.03345 R31 2.77062 -0.00000 0.00000 0.00000 0.00000 2.77062 R32 2.69818 -0.00000 0.00000 -0.00000 -0.00000 2.69818 R33 2.64210 -0.00000 0.00000 0.00000 0.00000 2.64210 R34 2.64100 -0.00000 0.00000 -0.00000 -0.00000 2.64100 R35 2.61008 -0.00000 0.00000 -0.00000 -0.00000 2.61008 R36 2.04280 0.00000 0.00000 -0.00000 -0.00000 2.04280 R37 2.64216 -0.00000 0.00000 -0.00000 -0.00000 2.64216 R38 2.04139 -0.00000 0.00000 -0.00000 -0.00000 2.04139 R39 2.63992 -0.00000 0.00000 -0.00000 -0.00000 2.63992 R40 2.61246 -0.00000 0.00000 -0.00000 -0.00000 2.61246 R41 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R42 2.04052 -0.00000 0.00000 -0.00000 -0.00000 2.04052 R43 2.62831 -0.00000 0.00000 0.00000 0.00000 2.62831 R44 2.62607 0.00000 0.00000 -0.00000 -0.00000 2.62607 R45 2.61276 -0.00000 0.00000 -0.00000 -0.00000 2.61276 R46 2.03734 -0.00000 0.00000 -0.00000 -0.00000 2.03734 R47 2.61238 -0.00000 0.00000 0.00000 0.00000 2.61238 R48 2.62243 0.00000 0.00000 -0.00000 -0.00000 2.62243 R49 2.04018 -0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60803 0.00000 0.00000 0.00000 0.00000 2.60803 R51 2.04075 0.00000 0.00000 -0.00000 -0.00000 2.04075 A1 1.56128 -0.00000 0.00000 -0.00000 -0.00000 1.56128 A2 1.86094 -0.00000 0.00000 -0.00000 -0.00000 1.86094 A3 1.91584 0.00000 0.00000 0.00000 0.00000 1.91584 A4 2.12337 -0.00000 0.00000 0.00000 0.00000 2.12337 A5 2.24138 0.00000 0.00000 0.00000 0.00000 2.24138 A6 1.78269 0.00000 0.00000 0.00000 0.00000 1.78269 A7 1.78443 -0.00000 0.00000 -0.00000 -0.00000 1.78443 A8 1.95915 -0.00000 0.00000 0.00000 0.00000 1.95915 A9 2.01394 0.00000 0.00000 -0.00000 -0.00000 2.01394 A10 2.12032 0.00000 0.00000 0.00000 0.00000 2.12032 A11 2.14890 -0.00000 0.00000 -0.00000 -0.00000 2.14890 A12 1.92785 -0.00000 0.00000 0.00000 0.00000 1.92785 A13 2.13772 0.00000 0.00000 -0.00000 -0.00000 2.13772 A14 2.21756 -0.00000 0.00000 0.00000 0.00000 2.21756 A15 1.97336 -0.00000 0.00000 -0.00000 -0.00000 1.97336 A16 1.88252 0.00000 0.00000 0.00000 0.00000 1.88252 A17 1.88178 0.00000 0.00000 0.00000 0.00000 1.88178 A18 1.92858 0.00000 0.00000 0.00000 0.00000 1.92858 A19 1.89594 0.00000 0.00000 0.00000 0.00000 1.89594 A20 1.90001 -0.00000 0.00000 -0.00000 -0.00000 1.90001 A21 1.91750 -0.00000 0.00000 0.00000 0.00000 1.91750 A22 1.92777 -0.00000 0.00000 0.00000 0.00000 1.92777 A23 1.86460 0.00000 0.00000 -0.00000 -0.00000 1.86460 A24 1.90196 0.00000 0.00000 0.00000 0.00000 1.90197 A25 1.93874 -0.00000 0.00000 -0.00000 -0.00000 1.93874 A26 1.91326 -0.00000 0.00000 -0.00000 -0.00000 1.91326 A27 1.93988 -0.00000 0.00000 0.00000 0.00000 1.93988 A28 1.91813 0.00000 0.00000 0.00000 0.00000 1.91813 A29 1.87935 0.00000 0.00000 -0.00000 -0.00000 1.87935 A30 1.91655 -0.00000 0.00000 -0.00000 -0.00000 1.91655 A31 1.91307 0.00000 0.00000 -0.00000 -0.00000 1.91307 A32 1.89601 -0.00000 0.00000 -0.00000 -0.00000 1.89601 A33 1.91589 -0.00000 0.00000 -0.00000 -0.00000 1.91589 A34 1.92905 -0.00000 0.00000 0.00000 0.00000 1.92905 A35 1.92775 -0.00000 0.00000 -0.00000 -0.00000 1.92775 A36 1.89987 0.00000 0.00000 0.00000 0.00000 1.89987 A37 1.89542 0.00000 0.00000 0.00000 0.00000 1.89543 A38 1.89522 0.00000 0.00000 -0.00000 -0.00000 1.89522 A39 1.98525 0.00000 0.00000 -0.00000 -0.00000 1.98525 A40 2.14614 -0.00000 0.00000 -0.00000 -0.00000 2.14614 A41 2.15178 -0.00000 0.00000 0.00000 0.00000 2.15178 A42 1.92914 -0.00000 0.00000 0.00000 0.00000 1.92914 A43 2.10859 -0.00000 0.00000 -0.00000 -0.00000 2.10859 A44 2.24521 0.00000 0.00000 0.00000 0.00000 2.24521 A45 1.98990 0.00000 0.00000 -0.00000 -0.00000 1.98990 A46 2.08527 0.00000 0.00000 0.00000 0.00000 2.08527 A47 2.20796 -0.00000 0.00000 0.00000 0.00000 2.20796 A48 2.11620 0.00000 0.00000 0.00000 0.00000 2.11620 A49 2.09149 0.00000 0.00000 0.00000 0.00000 2.09149 A50 2.07549 -0.00000 0.00000 -0.00000 -0.00000 2.07549 A51 2.10841 -0.00000 0.00000 0.00000 0.00000 2.10841 A52 2.09659 0.00000 0.00000 0.00000 0.00000 2.09659 A53 2.07806 0.00000 0.00000 -0.00000 -0.00000 2.07805 A54 2.09106 0.00000 0.00000 0.00000 0.00000 2.09106 A55 2.10181 -0.00000 0.00000 -0.00000 -0.00000 2.10181 A56 2.09028 0.00000 0.00000 0.00000 0.00000 2.09028 A57 2.09400 -0.00000 0.00000 -0.00000 -0.00000 2.09400 A58 2.09695 -0.00000 0.00000 0.00000 0.00000 2.09695 A59 2.09222 0.00000 0.00000 -0.00000 -0.00000 2.09222 A60 2.09169 0.00000 0.00000 0.00000 0.00000 2.09169 A61 2.09049 0.00000 0.00000 0.00000 0.00000 2.09049 A62 2.10100 -0.00000 0.00000 -0.00000 -0.00000 2.10100 A63 2.10747 -0.00000 0.00000 0.00000 0.00000 2.10747 A64 2.08015 0.00000 0.00000 0.00000 0.00000 2.08015 A65 2.09555 0.00000 0.00000 -0.00000 -0.00000 2.09555 A66 2.10180 0.00000 0.00000 -0.00000 -0.00000 2.10180 A67 2.13590 0.00000 0.00000 0.00000 0.00000 2.13590 A68 2.04547 -0.00000 0.00000 -0.00000 -0.00000 2.04547 A69 2.08975 0.00000 0.00000 0.00000 0.00000 2.08975 A70 2.08893 -0.00000 0.00000 0.00000 0.00000 2.08893 A71 2.10449 0.00000 0.00000 -0.00000 -0.00000 2.10449 A72 2.07042 -0.00000 0.00000 0.00000 0.00000 2.07042 A73 2.07429 -0.00000 0.00000 0.00000 0.00000 2.07429 A74 2.13847 0.00000 0.00000 -0.00000 -0.00000 2.13847 A75 2.06400 0.00000 0.00000 0.00000 0.00000 2.06400 A76 2.09697 -0.00000 0.00000 0.00000 0.00000 2.09697 A77 2.12219 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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 0.000024 0.000004 NO Predicted change in Energy=-4.868172D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901159 8.086270 6.690731 2 9 0 -1.728363 11.014392 3.034134 3 9 0 2.309219 9.219928 -0.088463 4 8 0 1.183019 8.321553 4.465787 5 7 0 1.082117 11.276527 4.991510 6 7 0 2.353314 11.065651 5.388065 7 7 0 2.189134 12.999825 4.228906 8 7 0 -0.473193 7.322546 6.508633 9 7 0 3.562769 4.013020 12.045131 10 6 0 2.973065 12.125770 4.907892 11 6 0 1.006485 12.426890 4.299480 12 6 0 0.044195 10.308588 5.234527 13 6 0 0.064048 9.132850 4.228538 14 6 0 -1.251573 8.307424 4.386447 15 6 0 -1.243551 7.077589 3.477986 16 6 0 -1.419512 7.883125 5.814513 17 6 0 -2.169798 7.365882 8.062209 18 6 0 -0.873574 7.026027 7.791395 19 6 0 2.812869 4.525994 11.325770 20 6 0 0.072003 6.389153 8.713282 21 6 0 -0.186755 6.321710 10.085609 22 6 0 0.705702 5.710451 10.944434 23 6 0 1.886744 5.156838 10.440910 24 6 0 2.159085 5.225064 9.072427 25 6 0 1.257303 5.835983 8.221104 26 6 0 0.181198 9.636754 2.802572 27 6 0 1.215622 9.197565 1.983107 28 6 0 1.303573 9.659250 0.682828 29 6 0 0.394435 10.553034 0.148336 30 6 0 -0.638784 11.002667 0.958326 31 6 0 -0.723225 10.538860 2.255422 32 1 0 4.028641 12.277091 5.059651 33 1 0 0.081401 12.794391 3.887267 34 1 0 1.035045 7.887696 5.321170 35 1 0 -2.084297 8.956785 4.115802 36 1 0 -2.728258 7.215754 8.969668 37 1 0 -1.085768 6.764765 10.490631 38 1 0 0.501010 5.664354 12.004118 39 1 0 3.072648 4.797766 8.685258 40 1 0 1.460765 5.884273 7.161749 41 1 0 1.945477 8.504554 2.369596 42 1 0 0.500674 10.889583 -0.871970 43 1 0 -1.373825 11.707997 0.599938 44 1 0 -0.910509 10.826679 5.195706 45 1 0 0.187964 9.910932 6.236565 46 1 0 -0.383998 6.452766 3.711910 47 1 0 -2.151532 6.493607 3.618081 48 1 0 -1.181209 7.376840 2.433268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829084 0.000000 3 F 8.625004 5.410432 0.000000 4 O 4.656850 4.216297 4.776672 0.000000 5 N 5.378808 3.434942 5.616182 3.003071 0.000000 6 N 6.179251 4.712080 5.779359 3.122541 1.348209 7 N 7.490974 4.551505 5.739487 4.791097 2.185591 8 N 2.551755 5.222770 7.406993 2.813232 4.511609 9 N 9.329701 12.578289 13.263008 9.037318 10.424286 10 C 7.348646 5.181656 5.817918 4.227504 2.074583 11 C 6.311002 3.328009 5.588896 4.112495 1.344604 12 C 3.966654 2.912362 5.886402 2.415820 1.439876 13 C 3.993768 2.859989 4.866710 1.402351 2.492777 14 C 2.842494 3.063291 5.791090 2.435926 3.824628 15 C 3.753243 3.991299 5.470955 2.900248 5.032948 16 C 1.733293 4.198896 7.108840 2.963857 4.295423 17 C 1.713126 6.228004 9.483277 5.008887 5.941152 18 C 2.539031 6.266518 8.776989 4.119178 5.452598 19 C 8.173694 11.466182 12.351980 8.007624 9.417433 20 C 3.976255 7.542338 9.512578 4.796847 6.225619 21 C 4.691147 8.609363 10.869282 6.120299 7.218732 22 C 6.062009 9.830021 11.688136 7.001325 8.158443 23 C 6.750513 10.111393 11.294020 6.797996 8.233710 24 C 6.282121 9.224400 9.995168 5.635785 7.377936 25 C 4.969772 7.914213 9.033632 4.503996 6.329335 26 C 5.198337 2.365994 3.613904 2.345140 2.879576 27 C 6.351739 3.615600 2.342618 2.632899 3.659288 28 C 7.499929 4.069114 1.341349 4.014318 4.607533 29 C 7.729735 3.612056 2.345132 4.923592 4.944965 30 C 6.817931 2.344418 3.600646 4.775942 4.393525 31 C 5.516391 1.357507 4.053282 3.665505 3.359998 32 H 8.261086 6.232192 6.229425 4.908821 3.112520 33 H 6.238709 2.677961 5.791924 4.642686 2.127133 34 H 4.172389 4.758486 5.715111 0.970468 3.405153 35 H 2.838190 2.351689 6.086713 3.346844 4.021721 36 H 2.445658 7.117584 10.556639 6.066781 6.843579 37 H 4.413758 8.606487 11.378533 6.623423 7.436132 38 H 6.758144 10.679589 12.733508 8.021987 9.000602 39 H 7.104841 9.676329 9.854772 5.813063 7.718830 40 H 4.908873 7.316137 8.025711 3.644953 5.824922 41 H 6.506693 4.498666 2.585754 2.238045 3.911989 42 H 8.753598 4.499093 2.583111 5.962552 5.904930 43 H 7.248960 2.555797 4.497688 5.740231 5.050121 44 H 3.702382 2.318731 6.393022 3.345340 2.052953 45 H 3.616399 3.891722 6.706951 2.579131 2.052930 46 H 4.228216 4.803658 5.417882 2.552692 5.201494 47 H 3.541143 4.577944 6.408557 3.896052 5.934569 48 H 4.646236 3.727225 4.683929 3.257789 5.184091 6 7 8 9 10 6 N 0.000000 7 N 2.260892 0.000000 8 N 4.822411 6.672079 0.000000 9 N 9.773378 11.989284 7.608861 0.000000 10 C 1.318526 1.356297 6.124543 10.821491 0.000000 11 C 2.202711 1.316014 5.755357 11.718486 2.080451 12 C 2.434902 3.585358 3.287473 9.919620 3.462243 13 C 3.212625 4.412424 2.960518 9.977617 4.228649 14 C 4.648254 5.820817 2.465672 10.013753 5.718325 15 C 5.700042 6.886224 3.136603 10.290202 6.731168 16 C 4.954245 6.458877 1.300604 8.866873 6.173876 17 C 6.426343 8.089241 2.300858 7.743880 7.684745 18 C 5.701523 7.599853 1.376120 6.844970 7.008467 19 C 8.845035 11.070697 6.467126 1.158867 9.948438 20 C 6.175037 8.263949 2.455389 5.378910 7.470337 21 C 7.143098 9.194729 3.725383 4.819616 8.395257 22 C 7.890883 10.021670 4.864666 3.500805 9.095994 23 C 7.788646 10.009640 5.071725 2.586678 8.964397 24 C 6.908307 9.160104 4.230999 3.503762 8.100966 25 C 6.047874 8.253883 2.852550 4.823023 7.313182 26 C 3.666689 4.168510 4.417994 11.335180 4.292097 27 C 4.046953 4.522004 5.181522 11.559971 4.496372 28 C 5.021869 4.951598 6.523579 12.887429 5.169341 29 C 5.617361 5.085153 7.186251 13.940726 5.637038 30 C 5.345952 4.762609 6.661578 13.763192 5.468627 31 C 4.422222 4.293346 5.338258 12.521770 4.818344 32 H 2.093362 2.143891 6.849349 10.830921 1.077111 33 H 3.225294 2.145101 6.092637 12.481312 3.138543 34 H 3.441179 5.353394 2.001061 8.161750 4.678461 35 H 5.075269 5.883976 3.315424 10.918078 6.020531 36 H 7.312453 8.950478 3.339673 7.700195 8.550519 37 H 7.507403 9.423915 4.067269 5.621162 8.739651 38 H 8.739405 10.821867 5.822287 3.478930 9.910468 39 H 7.118659 9.376217 4.866744 3.484938 8.244881 40 H 5.548809 7.730664 2.497075 5.636260 6.806116 41 H 3.979536 4.870714 4.937482 10.789138 4.540054 42 H 6.530797 5.772603 8.255027 14.950419 6.406846 43 H 6.101666 5.247180 7.413231 14.648382 6.134204 44 H 3.278208 3.907051 3.767489 10.646633 4.105195 45 H 2.596549 4.192450 2.685310 8.939469 3.798378 46 H 5.619705 7.053529 2.930210 9.537919 6.699494 47 H 6.658083 7.845085 3.443726 10.479585 7.723107 48 H 5.901780 6.797168 4.136766 11.234256 6.777470 11 12 13 14 15 11 C 0.000000 12 C 2.507493 0.000000 13 C 3.426940 1.547503 0.000000 14 C 4.698552 2.530397 1.561129 0.000000 15 C 5.861104 3.896547 2.548969 1.529006 0.000000 16 C 5.369040 2.891659 2.505610 1.499202 2.477742 17 C 7.061211 4.642959 4.775907 3.903956 4.685739 18 C 6.700553 4.260878 4.244030 3.657668 4.329554 19 C 10.726413 8.843483 8.896620 8.886682 9.195265 20 C 7.537186 5.240656 5.257458 4.914582 5.441778 21 C 8.495666 6.283433 6.501592 6.128406 6.734156 22 C 9.452853 7.360944 7.564906 7.320000 7.836868 23 C 9.557493 7.552611 7.597662 7.512107 7.872124 24 C 8.716410 6.711516 6.566828 6.564445 6.804965 25 C 7.673467 5.513208 5.313546 5.206445 5.503909 26 C 3.272108 2.526763 1.516911 2.515672 3.005898 27 C 3.979681 3.630198 2.524335 3.557448 3.574422 28 C 4.563799 4.767141 3.792832 4.698191 4.578835 29 C 4.595426 5.104092 4.332911 5.070866 5.084121 30 C 3.987308 4.385670 3.832032 4.403618 4.703262 31 C 3.276389 3.084967 2.547518 3.130451 3.707533 32 H 3.119893 4.447628 5.127865 6.640190 7.571823 33 H 1.077384 2.827669 3.677451 4.707321 5.882588 34 H 4.652843 2.617252 1.920180 2.505694 3.040657 35 H 4.650623 2.758513 2.158494 1.090114 2.155236 36 H 7.931891 5.586000 5.826710 4.937435 5.690519 37 H 8.646823 6.439110 6.792917 6.298283 7.021392 38 H 10.263958 8.222223 8.525318 8.251441 8.816782 39 H 9.039226 7.172742 6.907025 7.035366 7.137426 40 H 7.155752 5.029455 4.594323 4.575013 4.723075 41 H 4.471116 3.882942 2.718491 3.785191 3.665332 42 H 5.418769 6.151035 5.412202 6.114643 6.041170 43 H 4.457498 5.044655 4.676066 5.090824 5.453514 44 H 2.653066 1.086915 2.180420 2.667933 4.137288 45 H 3.279073 1.087603 2.157068 2.840149 4.205571 46 H 6.161886 4.167622 2.765954 2.155793 1.088097 47 H 6.755829 4.689157 3.499580 2.165697 1.088619 48 H 5.811348 4.236014 2.803075 2.164681 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.425409 0.000000 18 C 2.222775 1.367128 0.000000 19 C 7.717340 6.598694 5.686109 0.000000 20 C 3.586005 2.530527 1.466151 4.220048 0.000000 21 C 4.711685 3.019421 2.496238 3.709493 1.398137 22 C 5.962645 4.395017 3.763842 2.447143 2.416661 23 C 6.306150 5.195539 4.258304 1.427813 2.792237 24 C 5.521381 4.933850 3.752537 2.448201 2.416610 25 C 4.140991 3.756442 2.478203 3.711443 1.397559 26 C 3.835267 6.192562 5.728594 10.280587 6.745022 27 C 4.832323 7.195249 6.543433 10.566935 7.381753 28 C 6.074866 8.472256 7.887050 11.912200 8.757767 29 C 6.521072 8.908570 8.512577 12.927067 9.528912 30 C 5.824399 8.126215 7.909464 12.702169 9.051467 31 C 4.494983 6.773414 6.558170 11.442453 7.717280 32 H 7.039825 8.459077 7.685559 10.041009 7.979462 33 H 5.485212 7.208797 7.030520 11.452451 8.019824 34 H 2.503649 4.249306 3.238412 7.107526 3.831384 35 H 2.116673 4.255868 4.324773 9.777412 5.690271 36 H 3.480403 1.076056 2.205488 6.594704 2.930949 37 H 4.819564 2.726481 2.720140 4.572628 2.154180 38 H 6.850004 5.056387 4.635803 2.664716 3.396908 39 H 6.159555 5.870831 4.619178 2.667142 3.396641 40 H 3.755856 4.023305 2.673798 4.583905 2.142620 41 H 4.855592 7.116032 6.287209 9.838413 6.944579 42 H 7.578585 9.968322 9.584859 13.950856 10.597862 43 H 6.467111 8.670239 8.595822 13.570301 9.808510 44 H 3.050659 4.666880 4.602599 9.546720 5.747200 45 H 2.621853 3.920369 3.444856 7.860515 4.307029 46 H 2.745752 4.790404 4.148555 8.479580 5.022519 47 H 2.700171 4.528959 4.396953 9.376846 5.560223 48 H 3.427233 5.715103 5.378404 10.156602 6.479555 21 22 23 24 25 21 C 0.000000 22 C 1.381194 0.000000 23 C 2.404696 1.398172 0.000000 24 C 2.780672 2.419160 1.396986 0.000000 25 C 2.407823 2.781465 2.405197 1.382456 0.000000 26 C 8.010464 9.054329 9.017912 7.917457 6.705546 27 C 8.711357 9.629401 9.397463 8.181035 7.086224 28 C 10.088238 11.011404 10.762526 9.527816 8.452521 29 C 10.816251 11.836521 11.716783 10.542326 9.389605 30 C 10.267570 11.381456 11.422408 10.346371 9.112503 31 C 8.909769 10.042624 10.138062 9.111295 7.850407 32 H 8.859818 9.423023 9.178436 8.326385 7.691747 33 H 8.965877 10.018761 10.224565 9.407304 8.281565 34 H 5.161878 6.039036 5.864701 4.735504 3.559289 35 H 6.795800 8.059342 8.379485 7.516659 6.144851 36 H 2.916141 4.237655 5.263263 5.278213 4.283551 37 H 1.081002 2.127646 3.379901 3.861484 3.391662 38 H 2.141450 1.080256 2.149756 3.396616 3.861687 39 H 3.860971 3.396955 2.148863 1.080315 2.142152 40 H 3.384470 3.861223 3.385782 2.138433 1.079797 41 H 8.297474 9.103401 8.738236 7.465161 6.467998 42 H 11.891449 12.903211 12.758009 11.564088 10.430501 43 H 10.972657 12.136869 12.263512 11.238013 9.974244 44 H 6.688028 7.863574 8.214858 7.471911 6.225711 45 H 5.276179 6.330570 6.569915 5.821064 4.656939 46 H 6.378097 7.351726 7.219081 6.058850 4.838090 47 H 6.761569 7.902693 8.040250 7.066860 5.765452 48 H 7.788489 8.875654 8.857938 7.737321 6.466809 26 27 28 29 30 26 C 0.000000 27 C 1.390842 0.000000 28 C 2.398656 1.382612 0.000000 29 C 2.816027 2.424465 1.382412 0.000000 30 C 2.437074 2.783414 2.377692 1.387731 0.000000 31 C 1.389658 2.373258 2.711950 2.385199 1.380110 32 H 5.183494 5.182826 5.782358 6.348295 6.342703 33 H 3.340238 4.224860 4.646637 4.370501 3.508224 34 H 3.183016 3.590407 4.972397 5.854282 5.615973 35 H 2.705438 3.936474 4.874057 4.942965 4.030483 36 H 7.235969 8.264006 9.534047 9.935016 9.104296 37 H 8.304202 9.142914 10.501429 11.113283 10.441478 38 H 10.027496 10.649643 12.032244 12.824590 12.320967 39 H 8.147532 8.229557 9.529037 10.638373 10.582108 40 H 5.892438 6.152749 7.500105 8.492488 8.311950 41 H 2.140567 1.078112 2.142557 3.396468 3.861432 42 H 3.895370 3.394929 2.139103 1.079619 2.158967 43 H 3.399962 3.862727 3.372343 2.159775 1.079916 44 H 2.887011 4.182730 5.160534 5.220507 4.249728 45 H 3.444928 4.433608 5.670267 6.125476 5.453000 46 H 3.359185 3.616831 4.722794 5.487916 5.324354 47 H 3.998257 4.617603 5.529445 5.916082 5.449250 48 H 2.664536 3.043433 3.800998 4.218030 3.951747 31 32 33 34 35 31 C 0.000000 32 H 5.784927 0.000000 33 H 2.897889 4.150035 0.000000 34 H 4.418030 5.319474 5.200113 0.000000 35 H 2.795799 7.020207 4.412448 3.510863 0.000000 36 H 7.755275 9.303819 8.052712 5.284458 5.196719 37 H 9.066086 9.275693 9.017932 5.699312 6.814724 38 H 10.967982 10.217538 10.811881 7.063302 8.930254 39 H 9.418684 8.366555 9.793584 5.001658 8.048072 40 H 7.106830 7.202842 7.770110 2.753665 5.593352 41 H 3.357589 5.080158 4.917398 3.149792 4.415068 42 H 3.376613 7.039593 5.143386 6.903033 5.941014 43 H 2.128565 7.028481 3.755591 6.533559 4.520535 44 H 2.960267 5.149506 2.562770 3.526832 2.457738 45 H 4.132077 4.662042 3.720873 2.376759 3.251339 46 H 4.351161 7.430381 6.361097 2.581167 3.053565 47 H 4.501220 8.586114 6.690167 3.872759 2.513860 48 H 3.199961 7.619245 5.749623 3.675967 2.478450 36 37 38 39 40 36 H 0.000000 37 H 2.283527 0.000000 38 H 4.694987 2.453448 0.000000 39 H 6.291110 4.941749 4.287088 0.000000 40 H 4.752824 4.282705 4.941461 2.469766 0.000000 41 H 8.189368 8.841184 10.147770 7.409344 5.483206 42 H 10.990035 12.191786 13.895922 11.621785 9.513965 43 H 9.595161 11.060938 13.042084 11.528002 9.219980 44 H 5.530442 6.675785 8.660049 8.024357 5.823714 45 H 4.820600 5.442228 7.169106 6.360972 4.323190 46 H 5.807041 6.822088 8.376487 6.278664 3.953191 47 H 5.430800 6.959980 8.834548 7.472899 5.096818 48 H 6.718916 8.081141 9.867301 7.989637 5.618390 41 42 43 44 45 41 H 0.000000 42 H 4.275928 0.000000 43 H 4.940800 2.519933 0.000000 44 H 4.640669 6.229934 4.702389 0.000000 45 H 4.474394 7.182397 6.118840 1.768791 0.000000 46 H 3.382025 6.440493 6.187212 4.648653 4.319715 47 H 4.731607 6.820511 6.074857 4.775411 4.899777 48 H 3.324449 5.108101 4.707136 4.427836 4.770884 46 47 48 46 H 0.000000 47 H 1.770494 0.000000 48 H 1.767593 1.767883 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393421 0.0703520 0.0656438 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.7055121811 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.6656896346 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65150.chk" B after Tr= -0.000012 -0.000008 0.000011 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 882 669. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2416 96. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54787844 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 -0.000000130 0.000000467 -0.000000523 2 9 0.000000997 0.000001035 0.000000238 3 9 0.000001044 0.000000756 0.000000435 4 8 0.000000146 -0.000000006 0.000000077 5 7 0.000000576 0.000000010 0.000000751 6 7 0.000000776 -0.000000573 0.000000889 7 7 0.000001317 -0.000000293 0.000001334 8 7 -0.000000348 -0.000000044 -0.000000575 9 7 -0.000002150 -0.000002226 -0.000000570 10 6 0.000000948 -0.000000358 0.000001154 11 6 0.000001193 0.000000089 0.000000957 12 6 0.000000486 0.000000043 0.000000307 13 6 0.000000279 0.000000429 0.000000091 14 6 0.000000130 0.000000623 -0.000000288 15 6 -0.000000090 0.000000873 -0.000000526 16 6 -0.000000383 0.000000412 -0.000000511 17 6 -0.000000808 0.000000104 -0.000000653 18 6 -0.000000879 -0.000000246 -0.000000318 19 6 -0.000001661 -0.000002140 -0.000000334 20 6 -0.000001020 -0.000000673 -0.000000460 21 6 -0.000001280 -0.000000864 -0.000000563 22 6 -0.000001613 -0.000001249 -0.000000553 23 6 -0.000001648 -0.000001452 -0.000000509 24 6 -0.000001341 -0.000001289 -0.000000601 25 6 -0.000001071 -0.000000880 -0.000000524 26 6 0.000000681 0.000000636 0.000000216 27 6 0.000000709 0.000000549 0.000000293 28 6 0.000000948 0.000000873 0.000000401 29 6 0.000001318 0.000001183 0.000000458 30 6 0.000001288 0.000001234 0.000000446 31 6 0.000000940 0.000001022 0.000000276 32 1 0.000000970 -0.000000839 0.000001418 33 1 0.000001292 0.000000432 0.000000921 34 1 -0.000000139 -0.000000148 -0.000000024 35 1 0.000000325 0.000000879 -0.000000258 36 1 -0.000000798 -0.000000042 -0.000000774 37 1 -0.000001164 -0.000000740 -0.000000622 38 1 -0.000001668 -0.000001493 -0.000000581 39 1 -0.000001376 -0.000001463 -0.000000436 40 1 -0.000000923 -0.000000683 -0.000000487 41 1 0.000000478 0.000000298 0.000000253 42 1 0.000001545 0.000001384 0.000000561 43 1 0.000001519 0.000001512 0.000000465 44 1 0.000000597 0.000000371 0.000000320 45 1 0.000000236 -0.000000149 0.000000336 46 1 -0.000000231 0.000000549 -0.000000578 47 1 -0.000000215 0.000001041 -0.000000837 48 1 0.000000196 0.000001046 -0.000000491 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002226 RMS 0.000000861 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 0.000000063 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= 1.46D-11 DEPred=-4.87D-12 R=-2.99D+00 Trust test=-2.99D+00 RLast= 6.63D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 -1 ITU= -1 -1 -1 0 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 -1 -1 0 Eigenvalues --- 0.00173 0.00196 0.00310 0.00371 0.00691 Eigenvalues --- 0.00860 0.01142 0.01376 0.01700 0.01776 Eigenvalues --- 0.01839 0.01878 0.01945 0.02113 0.02127 Eigenvalues --- 0.02183 0.02194 0.02222 0.02231 0.02237 Eigenvalues --- 0.02247 0.02257 0.02267 0.02281 0.02296 Eigenvalues --- 0.02310 0.02319 0.02320 0.02335 0.02404 Eigenvalues --- 0.02503 0.02589 0.02658 0.03770 0.04565 Eigenvalues --- 0.04861 0.05001 0.05392 0.05463 0.05590 Eigenvalues --- 0.05706 0.06019 0.06601 0.06758 0.07133 Eigenvalues --- 0.07617 0.08081 0.08322 0.09526 0.12798 Eigenvalues --- 0.15292 0.15551 0.15887 0.15922 0.15996 Eigenvalues --- 0.16001 0.16001 0.16003 0.16006 0.16021 Eigenvalues --- 0.16031 0.16130 0.16233 0.16700 0.17182 Eigenvalues --- 0.19021 0.19625 0.20968 0.22059 0.22245 Eigenvalues --- 0.22712 0.23006 0.23139 0.23777 0.24111 Eigenvalues --- 0.24488 0.24647 0.24897 0.25001 0.25008 Eigenvalues --- 0.25607 0.25786 0.26023 0.26425 0.27438 Eigenvalues --- 0.29720 0.29863 0.30634 0.30965 0.32535 Eigenvalues --- 0.33769 0.34294 0.34803 0.34988 0.35047 Eigenvalues --- 0.35136 0.35329 0.35526 0.35894 0.35955 Eigenvalues --- 0.35992 0.36022 0.36034 0.36084 0.36179 Eigenvalues --- 0.36504 0.36575 0.36637 0.37341 0.38356 Eigenvalues --- 0.39233 0.41306 0.41933 0.42929 0.43212 Eigenvalues --- 0.43499 0.44250 0.46140 0.46472 0.47200 Eigenvalues --- 0.47266 0.47540 0.48007 0.48353 0.48635 Eigenvalues --- 0.48856 0.50051 0.51082 0.52332 0.52822 Eigenvalues --- 0.53079 0.53695 0.54955 0.56202 0.60955 Eigenvalues --- 0.64658 0.68365 1.29424 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 145 144 143 142 141 140 139 138 137 136 RFO step: Lambda=-9.74941663D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.19824 0.80176 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001864 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27545 -0.00000 -0.00000 0.00000 -0.00000 3.27545 R2 3.23734 -0.00000 0.00000 0.00000 0.00000 3.23734 R3 2.56532 -0.00000 -0.00000 0.00000 -0.00000 2.56532 R4 2.53478 0.00000 0.00000 0.00000 0.00000 2.53478 R5 2.65006 0.00000 0.00000 0.00000 0.00000 2.65006 R6 1.83392 0.00000 0.00000 -0.00000 0.00000 1.83392 R7 2.54774 0.00000 0.00000 0.00000 0.00000 2.54775 R8 2.54093 -0.00000 -0.00000 -0.00000 -0.00000 2.54093 R9 2.72097 0.00000 0.00000 -0.00000 0.00000 2.72097 R10 2.49165 0.00000 0.00000 -0.00000 -0.00000 2.49165 R11 2.56303 -0.00000 -0.00000 0.00000 -0.00000 2.56303 R12 2.48691 -0.00000 0.00000 0.00000 0.00000 2.48691 R13 2.45779 0.00000 0.00000 -0.00000 0.00000 2.45779 R14 2.60049 0.00000 -0.00000 -0.00000 -0.00000 2.60049 R15 2.18994 -0.00000 -0.00000 0.00000 -0.00000 2.18994 R16 2.03545 -0.00000 -0.00000 0.00000 0.00000 2.03545 R17 2.03596 0.00000 -0.00000 0.00000 0.00000 2.03596 R18 2.92436 -0.00000 -0.00000 -0.00000 -0.00000 2.92436 R19 2.05397 0.00000 0.00000 -0.00000 0.00000 2.05397 R20 2.05527 0.00000 0.00000 -0.00000 0.00000 2.05527 R21 2.95011 0.00000 0.00000 0.00000 0.00000 2.95011 R22 2.86655 0.00000 -0.00000 -0.00000 -0.00000 2.86655 R23 2.88940 -0.00000 -0.00000 0.00000 -0.00000 2.88940 R24 2.83308 -0.00000 -0.00000 0.00000 -0.00000 2.83308 R25 2.06002 -0.00000 -0.00000 0.00000 -0.00000 2.06002 R26 2.05621 0.00000 -0.00000 -0.00000 -0.00000 2.05621 R27 2.05719 -0.00000 -0.00000 0.00000 -0.00000 2.05719 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58350 0.00000 -0.00000 0.00000 -0.00000 2.58350 R30 2.03345 -0.00000 0.00000 0.00000 0.00000 2.03345 R31 2.77062 0.00000 -0.00000 -0.00000 -0.00000 2.77062 R32 2.69818 0.00000 0.00000 -0.00000 0.00000 2.69818 R33 2.64210 0.00000 -0.00000 -0.00000 -0.00000 2.64210 R34 2.64100 0.00000 0.00000 -0.00000 0.00000 2.64100 R35 2.61008 0.00000 0.00000 -0.00000 0.00000 2.61008 R36 2.04280 -0.00000 0.00000 0.00000 0.00000 2.04280 R37 2.64216 0.00000 0.00000 -0.00000 -0.00000 2.64216 R38 2.04139 0.00000 0.00000 -0.00000 0.00000 2.04139 R39 2.63992 0.00000 0.00000 -0.00000 0.00000 2.63992 R40 2.61246 0.00000 0.00000 -0.00000 -0.00000 2.61246 R41 2.04150 0.00000 0.00000 -0.00000 0.00000 2.04150 R42 2.04052 0.00000 0.00000 -0.00000 0.00000 2.04052 R43 2.62831 0.00000 -0.00000 -0.00000 -0.00000 2.62831 R44 2.62607 0.00000 0.00000 0.00000 0.00000 2.62607 R45 2.61276 0.00000 0.00000 0.00000 0.00000 2.61276 R46 2.03734 0.00000 0.00000 -0.00000 -0.00000 2.03734 R47 2.61238 -0.00000 -0.00000 -0.00000 -0.00000 2.61238 R48 2.62243 0.00000 0.00000 0.00000 0.00000 2.62243 R49 2.04018 -0.00000 -0.00000 -0.00000 -0.00000 2.04018 R50 2.60803 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000117 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-2.719567D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901153 8.086279 6.690733 2 9 0 -1.728367 11.014385 3.034131 3 9 0 2.309229 9.219939 -0.088458 4 8 0 1.183023 8.321558 4.465789 5 7 0 1.082108 11.276532 4.991512 6 7 0 2.353305 11.065661 5.388069 7 7 0 2.189119 12.999833 4.228908 8 7 0 -0.473191 7.322541 6.508630 9 7 0 3.562762 4.013003 12.045128 10 6 0 2.973053 12.125783 4.907896 11 6 0 1.006472 12.426894 4.299481 12 6 0 0.044190 10.308588 5.234527 13 6 0 0.064049 9.132851 4.228538 14 6 0 -1.251569 8.307420 4.386444 15 6 0 -1.243540 7.077583 3.477986 16 6 0 -1.419510 7.883122 5.814511 17 6 0 -2.169792 7.365892 8.062212 18 6 0 -0.873571 7.026029 7.791395 19 6 0 2.812864 4.525981 11.325767 20 6 0 0.072004 6.389152 8.713281 21 6 0 -0.186738 6.321738 10.085613 22 6 0 0.705716 5.710475 10.944437 23 6 0 1.886741 5.156829 10.440908 24 6 0 2.159068 5.225027 9.072420 25 6 0 1.257287 5.835951 8.221098 26 6 0 0.181200 9.636755 2.802573 27 6 0 1.215627 9.197570 1.983110 28 6 0 1.303579 9.659256 0.682831 29 6 0 0.394438 10.553036 0.148337 30 6 0 -0.638784 11.002665 0.958325 31 6 0 -0.723226 10.538857 2.255421 32 1 0 4.028628 12.277108 5.059657 33 1 0 0.081388 12.794391 3.887266 34 1 0 1.035048 7.887698 5.321171 35 1 0 -2.084295 8.956777 4.115796 36 1 0 -2.728250 7.215768 8.969672 37 1 0 -1.085737 6.764819 10.490637 38 1 0 0.501036 5.664400 12.004124 39 1 0 3.072617 4.797704 8.685248 40 1 0 1.460738 5.884219 7.161739 41 1 0 1.945484 8.504563 2.369600 42 1 0 0.500679 10.889585 -0.871969 43 1 0 -1.373828 11.707992 0.599935 44 1 0 -0.910516 10.826675 5.195704 45 1 0 0.187959 9.910933 6.236566 46 1 0 -0.383987 6.452762 3.711916 47 1 0 -2.151521 6.493599 3.618077 48 1 0 -1.181193 7.376832 2.433268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829076 0.000000 3 F 8.625004 5.410432 0.000000 4 O 4.656847 4.216297 4.776672 0.000000 5 N 5.378795 3.434942 5.616181 3.003072 0.000000 6 N 6.179238 4.712080 5.779358 3.122542 1.348209 7 N 7.490959 4.551505 5.739484 4.791097 2.185591 8 N 2.551755 5.222770 7.406994 2.813233 4.511613 9 N 9.329700 12.578293 13.263010 9.037321 10.424298 10 C 7.348632 5.181656 5.817916 4.227505 2.074583 11 C 6.310987 3.328008 5.588895 4.112495 1.344604 12 C 3.966641 2.912362 5.886402 2.415820 1.439876 13 C 3.993763 2.859989 4.866710 1.402351 2.492777 14 C 2.842494 3.063291 5.791090 2.435926 3.824628 15 C 3.753251 3.991300 5.470958 2.900247 5.032948 16 C 1.733293 4.198894 7.108840 2.963857 4.295421 17 C 1.713126 6.227998 9.483277 5.008884 5.941141 18 C 2.539031 6.266516 8.776989 4.119177 5.452595 19 C 8.173693 11.466186 12.351981 8.007627 9.417444 20 C 3.976255 7.542338 9.512578 4.796846 6.225621 21 C 4.691147 8.609353 10.869275 6.120289 7.218713 22 C 6.062009 9.830014 11.688129 7.001318 8.158430 23 C 6.750512 10.111396 11.294021 6.797997 8.233718 24 C 6.282120 9.224411 9.995177 5.635797 7.377965 25 C 4.969771 7.914224 9.033641 4.504009 6.329363 26 C 5.198333 2.365994 3.613904 2.345141 2.879576 27 C 6.351737 3.615600 2.342618 2.632899 3.659288 28 C 7.499928 4.069113 1.341349 4.014318 4.607533 29 C 7.729732 3.612056 2.345132 4.923592 4.944965 30 C 6.817926 2.344418 3.600646 4.775942 4.393525 31 C 5.516385 1.357507 4.053282 3.665506 3.359998 32 H 8.261073 6.232192 6.229423 4.908821 3.112520 33 H 6.238694 2.677961 5.791923 4.642686 2.127133 34 H 4.172387 4.758486 5.715111 0.970468 3.405156 35 H 2.838190 2.351688 6.086712 3.346844 4.021722 36 H 2.445659 7.117578 10.556639 6.066778 6.843566 37 H 4.413759 8.606467 11.378518 6.623406 7.436093 38 H 6.758144 10.679576 12.733497 8.021975 9.000577 39 H 7.104840 9.676348 9.854788 5.813084 7.718874 40 H 4.908870 7.316157 8.025729 3.644982 5.824971 41 H 6.506692 4.498666 2.585754 2.238046 3.911988 42 H 8.753596 4.499093 2.583111 5.962552 5.904929 43 H 7.248955 2.555797 4.497688 5.740231 5.050121 44 H 3.702367 2.318732 6.393022 3.345339 2.052953 45 H 3.616385 3.891722 6.706951 2.579131 2.052930 46 H 4.228221 4.803661 5.417889 2.552693 5.201495 47 H 3.541156 4.577942 6.408558 3.896053 5.934569 48 H 4.646244 3.727228 4.683929 3.257785 5.184091 6 7 8 9 10 6 N 0.000000 7 N 2.260892 0.000000 8 N 4.822416 6.672083 0.000000 9 N 9.773393 11.989300 7.608861 0.000000 10 C 1.318526 1.356297 6.124548 10.821507 0.000000 11 C 2.202711 1.316014 5.755360 11.718499 2.080451 12 C 2.434902 3.585358 3.287477 9.919628 3.462243 13 C 3.212625 4.412423 2.960519 9.977621 4.228649 14 C 4.648254 5.820816 2.465671 10.013752 5.718325 15 C 5.700042 6.886224 3.136598 10.290194 6.731168 16 C 4.954244 6.458875 1.300604 8.866873 6.173874 17 C 6.426332 8.089229 2.300858 7.743879 7.684733 18 C 5.701520 7.599850 1.376120 6.844970 7.008464 19 C 8.845048 11.070711 6.467126 1.158867 9.948453 20 C 6.175039 8.263951 2.455389 5.378910 7.470339 21 C 7.143077 9.194708 3.725381 4.819616 8.395235 22 C 7.890868 10.021655 4.864664 3.500805 9.095978 23 C 7.788656 10.009650 5.071725 2.586678 8.964408 24 C 6.908341 9.160138 4.231001 3.503762 8.101004 25 C 6.047907 8.253915 2.852552 4.823023 7.313217 26 C 3.666689 4.168509 4.417995 11.335183 4.292096 27 C 4.046952 4.522002 5.181523 11.559973 4.496370 28 C 5.021868 4.951595 6.523580 12.887431 5.169339 29 C 5.617360 5.085150 7.186252 13.940729 5.637037 30 C 5.345951 4.762608 6.661578 13.763195 5.468626 31 C 4.422222 4.293345 5.338258 12.521774 4.818343 32 H 2.093362 2.143891 6.849353 10.830940 1.077111 33 H 3.225294 2.145101 6.092640 12.481324 3.138543 34 H 3.441181 5.353396 2.001062 8.161752 4.678464 35 H 5.075270 5.883976 3.315424 10.918079 6.020531 36 H 7.312439 8.950463 3.339673 7.700192 8.550505 37 H 7.507360 9.423871 4.067265 5.621163 8.739606 38 H 8.739377 10.821838 5.822284 3.478930 9.910438 39 H 7.118714 9.376271 4.866747 3.484937 8.244940 40 H 5.548867 7.730719 2.497079 5.636261 6.806175 41 H 3.979535 4.870712 4.937483 10.789140 4.540052 42 H 6.530796 5.772601 8.255027 14.950422 6.406844 43 H 6.101666 5.247179 7.413232 14.648385 6.134203 44 H 3.278208 3.907051 3.767491 10.646640 4.105195 45 H 2.596549 4.192450 2.685315 8.939478 3.798378 46 H 5.619706 7.053531 2.930202 9.537907 6.699496 47 H 6.658083 7.845084 3.443723 10.479578 7.723106 48 H 5.901778 6.797166 4.136761 11.234247 6.777468 11 12 13 14 15 11 C 0.000000 12 C 2.507492 0.000000 13 C 3.426939 1.547503 0.000000 14 C 4.698551 2.530397 1.561129 0.000000 15 C 5.861104 3.896547 2.548969 1.529006 0.000000 16 C 5.369038 2.891657 2.505610 1.499202 2.477742 17 C 7.061200 4.642949 4.775903 3.903956 4.685743 18 C 6.700550 4.260875 4.244029 3.657667 4.329553 19 C 10.726425 8.843490 8.896623 8.886681 9.195257 20 C 7.537187 5.240656 5.257458 4.914582 5.441774 21 C 8.495646 6.283418 6.501583 6.128403 6.734156 22 C 9.452840 7.360933 7.564899 7.319997 7.836866 23 C 9.557502 7.552617 7.597664 7.512106 7.872117 24 C 8.716439 6.711537 6.566840 6.564447 6.804953 25 C 7.673495 5.513229 5.313559 5.206447 5.503898 26 C 3.272107 2.526763 1.516911 2.515673 3.005899 27 C 3.979680 3.630198 2.524335 3.557449 3.574424 28 C 4.563797 4.767141 3.792832 4.698191 4.578837 29 C 4.595424 5.104092 4.332911 5.070867 5.084123 30 C 3.987307 4.385669 3.832032 4.403618 4.703264 31 C 3.276388 3.084967 2.547518 3.130451 3.707535 32 H 3.119893 4.447628 5.127865 6.640190 7.571823 33 H 1.077384 2.827669 3.677451 4.707320 5.882588 34 H 4.652845 2.617253 1.920180 2.505693 3.040654 35 H 4.650623 2.758514 2.158494 1.090114 2.155236 36 H 7.931877 5.585989 5.826706 4.937435 5.690525 37 H 8.646783 6.439078 6.792899 6.298277 7.021396 38 H 10.263933 8.222204 8.525306 8.251437 8.816783 39 H 9.039273 7.172774 6.907043 7.035368 7.137411 40 H 7.155800 5.029493 4.594347 4.575017 4.723058 41 H 4.471114 3.882941 2.718491 3.785192 3.665333 42 H 5.418767 6.151035 5.412202 6.114643 6.041173 43 H 4.457498 5.044655 4.676066 5.090824 5.453516 44 H 2.653066 1.086915 2.180419 2.667933 4.137288 45 H 3.279073 1.087603 2.157068 2.840149 4.205570 46 H 6.161888 4.167622 2.765956 2.155793 1.088097 47 H 6.755828 4.689157 3.499580 2.165697 1.088619 48 H 5.811347 4.236013 2.803074 2.164681 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.425409 0.000000 18 C 2.222775 1.367128 0.000000 19 C 7.717340 6.598693 5.686109 0.000000 20 C 3.586004 2.530527 1.466151 4.220048 0.000000 21 C 4.711683 3.019423 2.496238 3.709493 1.398137 22 C 5.962644 4.395017 3.763842 2.447143 2.416661 23 C 6.306149 5.195538 4.258304 1.427813 2.792236 24 C 5.521382 4.933848 3.752536 2.448201 2.416609 25 C 4.140992 3.756440 2.478202 3.711443 1.397559 26 C 3.835267 6.192559 5.728593 10.280589 6.745022 27 C 4.832324 7.195248 6.543433 10.566937 7.381753 28 C 6.074867 8.472254 7.887049 11.912202 8.757767 29 C 6.521071 8.908568 8.512576 12.927069 9.528911 30 C 5.824398 8.126211 7.909462 12.702172 9.051467 31 C 4.494982 6.773410 6.558169 11.442456 7.717279 32 H 7.039824 8.459065 7.685556 10.041026 7.979465 33 H 5.485210 7.208785 7.030517 11.452462 8.019825 34 H 2.503649 4.249304 3.238410 7.107528 3.831384 35 H 2.116673 4.255869 4.324773 9.777413 5.690271 36 H 3.480403 1.076056 2.205488 6.594702 2.930948 37 H 4.819561 2.726484 2.720139 4.572628 2.154179 38 H 6.850002 5.056389 4.635802 2.664717 3.396908 39 H 6.159557 5.870828 4.619178 2.667142 3.396641 40 H 3.755858 4.023302 2.673798 4.583905 2.142620 41 H 4.855593 7.116031 6.287209 9.838414 6.944579 42 H 7.578585 9.968321 9.584858 13.950858 10.597862 43 H 6.467110 8.670234 8.595820 13.570304 9.808510 44 H 3.050656 4.666868 4.602596 9.546726 5.747200 45 H 2.621851 3.920358 3.444853 7.860522 4.307030 46 H 2.745750 4.790405 4.148551 8.479568 5.022512 47 H 2.700173 4.528969 4.396955 9.376840 5.560222 48 H 3.427233 5.715108 5.378403 10.156593 6.479550 21 22 23 24 25 21 C 0.000000 22 C 1.381194 0.000000 23 C 2.404696 1.398172 0.000000 24 C 2.780672 2.419160 1.396986 0.000000 25 C 2.407823 2.781465 2.405197 1.382456 0.000000 26 C 8.010455 9.054322 9.017914 7.917467 6.705557 27 C 8.711348 9.629394 9.397464 8.181045 7.086234 28 C 10.088230 11.011398 10.762527 9.527825 8.452531 29 C 10.816242 11.836514 11.716784 10.542336 9.389615 30 C 10.267561 11.381449 11.422410 10.346381 9.112513 31 C 8.909760 10.042617 10.138065 9.111305 7.850418 32 H 8.859795 9.423006 9.178448 8.326426 7.691784 33 H 8.965860 10.018749 10.224572 9.407330 8.281590 34 H 5.161870 6.039030 5.864702 4.735515 3.559302 35 H 6.795797 8.059341 8.379485 7.516662 6.144854 36 H 2.916144 4.237656 5.263260 5.278208 4.283546 37 H 1.081002 2.127647 3.379901 3.861484 3.391662 38 H 2.141451 1.080256 2.149756 3.396617 3.861687 39 H 3.860971 3.396955 2.148863 1.080315 2.142152 40 H 3.384470 3.861223 3.385782 2.138434 1.079798 41 H 8.297466 9.103394 8.738237 7.465170 6.468008 42 H 11.891441 12.903204 12.758011 11.564097 10.430510 43 H 10.972647 12.136862 12.263514 11.238024 9.974255 44 H 6.688013 7.863564 8.214862 7.471930 6.225730 45 H 5.276162 6.330559 6.569921 5.821087 4.656964 46 H 6.378094 7.351721 7.219070 6.058833 4.838074 47 H 6.761577 7.902698 8.040244 7.066845 5.765438 48 H 7.788488 8.875650 8.857930 7.737309 6.466798 26 27 28 29 30 26 C 0.000000 27 C 1.390842 0.000000 28 C 2.398655 1.382612 0.000000 29 C 2.816027 2.424465 1.382412 0.000000 30 C 2.437074 2.783414 2.377692 1.387731 0.000000 31 C 1.389658 2.373258 2.711950 2.385199 1.380110 32 H 5.183493 5.182824 5.782356 6.348293 6.342702 33 H 3.340238 4.224859 4.646636 4.370499 3.508222 34 H 3.183017 3.590407 4.972396 5.854282 5.615973 35 H 2.705438 3.936473 4.874056 4.942965 4.030482 36 H 7.235965 8.264004 9.534046 9.935014 9.104292 37 H 8.304185 9.142898 10.501413 11.113266 10.441460 38 H 10.027484 10.649631 12.032233 12.824578 12.320955 39 H 8.147551 8.229574 9.529054 10.638390 10.582125 40 H 5.892460 6.152770 7.500124 8.492506 8.311969 41 H 2.140567 1.078112 2.142557 3.396468 3.861432 42 H 3.895370 3.394929 2.139103 1.079619 2.158967 43 H 3.399962 3.862728 3.372343 2.159775 1.079916 44 H 2.887011 4.182730 5.160534 5.220508 4.249728 45 H 3.444928 4.433607 5.670266 6.125476 5.453000 46 H 3.359189 3.616837 4.722800 5.487922 5.324359 47 H 3.998257 4.617603 5.529446 5.916082 5.449250 48 H 2.664536 3.043432 3.800998 4.218032 3.951750 31 32 33 34 35 31 C 0.000000 32 H 5.784926 0.000000 33 H 2.897888 4.150035 0.000000 34 H 4.418031 5.319477 5.200114 0.000000 35 H 2.795798 7.020207 4.412447 3.510863 0.000000 36 H 7.755270 9.303805 8.052699 5.284455 5.196720 37 H 9.066067 9.275646 9.017895 5.699296 6.814719 38 H 10.967970 10.217506 10.811857 7.063291 8.930251 39 H 9.418702 8.366621 9.793625 5.001676 8.048076 40 H 7.106850 7.202905 7.770152 2.753694 5.593357 41 H 3.357589 5.080157 4.917397 3.149792 4.415068 42 H 3.376613 7.039590 5.143385 6.903033 5.941014 43 H 2.128565 7.028480 3.755590 6.533559 4.520534 44 H 2.960268 5.149506 2.562770 3.526833 2.457738 45 H 4.132077 4.662042 3.720873 2.376760 3.251340 46 H 4.351165 7.430382 6.361099 2.581163 3.053565 47 H 4.501219 8.586114 6.690166 3.872758 2.513859 48 H 3.199964 7.619243 5.749623 3.675961 2.478452 36 37 38 39 40 36 H 0.000000 37 H 2.283537 0.000000 38 H 4.694990 2.453449 0.000000 39 H 6.291104 4.941749 4.287088 0.000000 40 H 4.752817 4.282704 4.941461 2.469767 0.000000 41 H 8.189368 8.841169 10.147758 7.409362 5.483227 42 H 10.990033 12.191769 13.895910 11.621802 9.513983 43 H 9.595157 11.060920 13.042072 11.528019 9.219998 44 H 5.530429 6.675754 8.660031 8.024385 5.823746 45 H 4.820587 5.442193 7.169085 6.361007 4.323233 46 H 5.807043 6.822089 8.376484 6.278643 3.953167 47 H 5.430811 6.959995 8.834557 7.472877 5.096793 48 H 6.718922 8.081143 9.867299 7.989622 5.618375 41 42 43 44 45 41 H 0.000000 42 H 4.275929 0.000000 43 H 4.940800 2.519933 0.000000 44 H 4.640669 6.229935 4.702390 0.000000 45 H 4.474394 7.182396 6.118840 1.768791 0.000000 46 H 3.382031 6.440500 6.187217 4.648653 4.319714 47 H 4.731609 6.820511 6.074856 4.775410 4.899777 48 H 3.324446 5.108103 4.707140 4.427837 4.770882 46 47 48 46 H 0.000000 47 H 1.770494 0.000000 48 H 1.767593 1.767883 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393423 0.0703519 0.0656439 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.7055921777 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.6657696283 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65150.chk" B after Tr= 0.000009 0.000006 -0.000008 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3470 23. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2407 1384. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54787844 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 -0.000000356 0.000000542 -0.000000585 2 9 0.000000975 0.000001058 0.000000254 3 9 0.000001000 0.000000766 0.000000463 4 8 0.000000095 0.000000005 0.000000109 5 7 0.000000813 -0.000000121 0.000000791 6 7 0.000000579 -0.000000444 0.000000826 7 7 0.000001367 -0.000000134 0.000001288 8 7 -0.000000508 -0.000000024 -0.000000361 9 7 -0.000002122 -0.000002269 -0.000000544 10 6 0.000000965 -0.000000566 0.000001230 11 6 0.000001091 0.000000034 0.000000988 12 6 0.000000513 0.000000156 0.000000359 13 6 0.000000338 0.000000329 0.000000101 14 6 0.000000103 0.000000645 -0.000000311 15 6 -0.000000057 0.000000836 -0.000000557 16 6 -0.000000108 0.000000297 -0.000000354 17 6 -0.000000689 0.000000024 -0.000000607 18 6 -0.000000654 -0.000000212 -0.000000643 19 6 -0.000001818 -0.000001975 -0.000000473 20 6 -0.000001023 -0.000000675 -0.000000501 21 6 -0.000001265 -0.000000901 -0.000000600 22 6 -0.000001567 -0.000001311 -0.000000562 23 6 -0.000001568 -0.000001516 -0.000000513 24 6 -0.000001354 -0.000001255 -0.000000519 25 6 -0.000001107 -0.000000828 -0.000000500 26 6 0.000000683 0.000000627 0.000000235 27 6 0.000000698 0.000000562 0.000000280 28 6 0.000001012 0.000000833 0.000000394 29 6 0.000001309 0.000001179 0.000000465 30 6 0.000001291 0.000001260 0.000000404 31 6 0.000000974 0.000000990 0.000000293 32 1 0.000000984 -0.000000817 0.000001400 33 1 0.000001263 0.000000440 0.000000908 34 1 -0.000000137 -0.000000129 -0.000000060 35 1 0.000000303 0.000000905 -0.000000272 36 1 -0.000000860 -0.000000035 -0.000000751 37 1 -0.000001190 -0.000000789 -0.000000611 38 1 -0.000001697 -0.000001522 -0.000000601 39 1 -0.000001393 -0.000001406 -0.000000427 40 1 -0.000000911 -0.000000660 -0.000000401 41 1 0.000000457 0.000000302 0.000000239 42 1 0.000001540 0.000001387 0.000000557 43 1 0.000001518 0.000001521 0.000000460 44 1 0.000000593 0.000000369 0.000000329 45 1 0.000000219 -0.000000138 0.000000280 46 1 -0.000000250 0.000000574 -0.000000576 47 1 -0.000000223 0.000001032 -0.000000833 48 1 0.000000175 0.000001056 -0.000000490 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002269 RMS 0.000000860 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 0.000000015 Search for a local minimum. Step number 146 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 146 DE= 2.09D-11 DEPred=-2.72D-11 R=-7.69D-01 Trust test=-7.69D-01 RLast= 5.32D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 ITU= -1 -1 -1 -1 0 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 -1 -1 Eigenvalues --- 0.00173 0.00196 0.00310 0.00371 0.00691 Eigenvalues --- 0.00860 0.01142 0.01376 0.01700 0.01776 Eigenvalues --- 0.01839 0.01878 0.01945 0.02113 0.02127 Eigenvalues --- 0.02183 0.02194 0.02222 0.02231 0.02237 Eigenvalues --- 0.02247 0.02257 0.02267 0.02281 0.02296 Eigenvalues --- 0.02310 0.02319 0.02320 0.02335 0.02404 Eigenvalues --- 0.02503 0.02589 0.02658 0.03770 0.04565 Eigenvalues --- 0.04861 0.05001 0.05392 0.05463 0.05590 Eigenvalues --- 0.05706 0.06019 0.06601 0.06758 0.07133 Eigenvalues --- 0.07617 0.08081 0.08322 0.09526 0.12798 Eigenvalues --- 0.15292 0.15551 0.15887 0.15922 0.15996 Eigenvalues --- 0.16001 0.16001 0.16003 0.16006 0.16021 Eigenvalues --- 0.16031 0.16130 0.16233 0.16700 0.17182 Eigenvalues --- 0.19021 0.19625 0.20968 0.22059 0.22245 Eigenvalues --- 0.22712 0.23006 0.23139 0.23777 0.24111 Eigenvalues --- 0.24488 0.24647 0.24897 0.25001 0.25008 Eigenvalues --- 0.25607 0.25786 0.26023 0.26425 0.27438 Eigenvalues --- 0.29720 0.29863 0.30634 0.30965 0.32535 Eigenvalues --- 0.33769 0.34294 0.34803 0.34988 0.35047 Eigenvalues --- 0.35136 0.35329 0.35526 0.35894 0.35955 Eigenvalues --- 0.35992 0.36022 0.36034 0.36084 0.36179 Eigenvalues --- 0.36504 0.36575 0.36637 0.37341 0.38356 Eigenvalues --- 0.39233 0.41306 0.41933 0.42929 0.43212 Eigenvalues --- 0.43499 0.44250 0.46140 0.46472 0.47200 Eigenvalues --- 0.47266 0.47540 0.48007 0.48353 0.48635 Eigenvalues --- 0.48856 0.50051 0.51082 0.52332 0.52822 Eigenvalues --- 0.53079 0.53695 0.54955 0.56202 0.60955 Eigenvalues --- 0.64658 0.68365 1.29424 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 146 145 144 143 142 141 140 139 138 137 RFO step: Lambda=-2.13087024D-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= 1.72891030D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000954 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27545 0.00000 0.00000 0.00000 0.00000 3.27545 R2 3.23734 0.00000 0.00000 -0.00000 -0.00000 3.23734 R3 2.56532 0.00000 0.00000 0.00000 0.00000 2.56532 R4 2.53478 -0.00000 0.00000 -0.00000 -0.00000 2.53478 R5 2.65006 -0.00000 0.00000 -0.00000 -0.00000 2.65006 R6 1.83392 -0.00000 0.00000 -0.00000 -0.00000 1.83392 R7 2.54775 -0.00000 0.00000 -0.00000 -0.00000 2.54774 R8 2.54093 0.00000 0.00000 0.00000 0.00000 2.54093 R9 2.72097 -0.00000 0.00000 -0.00000 -0.00000 2.72097 R10 2.49165 -0.00000 0.00000 -0.00000 -0.00000 2.49165 R11 2.56303 -0.00000 0.00000 0.00000 0.00000 2.56303 R12 2.48691 0.00000 0.00000 0.00000 0.00000 2.48691 R13 2.45779 -0.00000 0.00000 -0.00000 -0.00000 2.45779 R14 2.60049 -0.00000 0.00000 -0.00000 -0.00000 2.60049 R15 2.18994 -0.00000 0.00000 -0.00000 -0.00000 2.18994 R16 2.03545 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2.61008 0.00000 0.00000 -0.00000 -0.00000 2.61008 R36 2.04280 -0.00000 0.00000 -0.00000 -0.00000 2.04280 R37 2.64216 0.00000 0.00000 0.00000 0.00000 2.64216 R38 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R39 2.63992 0.00000 0.00000 0.00000 0.00000 2.63992 R40 2.61246 0.00000 0.00000 0.00000 0.00000 2.61246 R41 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R42 2.04052 -0.00000 0.00000 -0.00000 -0.00000 2.04052 R43 2.62831 0.00000 0.00000 0.00000 0.00000 2.62831 R44 2.62607 0.00000 0.00000 0.00000 0.00000 2.62607 R45 2.61276 0.00000 0.00000 -0.00000 -0.00000 2.61276 R46 2.03734 -0.00000 0.00000 -0.00000 -0.00000 2.03734 R47 2.61238 0.00000 0.00000 0.00000 0.00000 2.61238 R48 2.62243 0.00000 0.00000 -0.00000 -0.00000 2.62243 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60803 0.00000 0.00000 0.00000 0.00000 2.60803 R51 2.04075 0.00000 0.00000 0.00000 0.00000 2.04075 A1 1.56128 -0.00000 0.00000 -0.00000 -0.00000 1.56128 A2 1.86094 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 -0.01415 D103 -0.00351 -0.00000 0.00000 0.00000 0.00000 -0.00351 D104 3.13152 0.00000 0.00000 0.00000 0.00000 3.13152 D105 0.03077 0.00000 0.00000 -0.00000 -0.00000 0.03077 D106 -3.13430 0.00000 0.00000 0.00000 0.00000 -3.13430 D107 -3.11498 -0.00000 0.00000 -0.00000 -0.00000 -3.11498 D108 0.00313 -0.00000 0.00000 -0.00000 -0.00000 0.00313 D109 -3.14026 0.00000 0.00000 0.00000 0.00000 -3.14026 D110 -0.00066 0.00000 0.00000 -0.00000 -0.00000 -0.00066 D111 0.00795 -0.00000 0.00000 -0.00000 -0.00000 0.00795 D112 -3.13564 -0.00000 0.00000 -0.00000 -0.00000 -3.13564 D113 -3.13826 -0.00000 0.00000 -0.00000 -0.00000 -3.13826 D114 -0.00363 -0.00000 0.00000 -0.00000 -0.00000 -0.00363 D115 0.00534 -0.00000 0.00000 0.00000 0.00000 0.00534 D116 3.13996 -0.00000 0.00000 0.00000 0.00000 3.13996 D117 -0.00564 -0.00000 0.00000 -0.00000 -0.00000 -0.00564 D118 3.13151 0.00000 0.00000 0.00000 0.00000 3.13151 D119 -3.14016 -0.00000 0.00000 -0.00000 -0.00000 -3.14016 D120 -0.00302 -0.00000 0.00000 0.00000 0.00000 -0.00302 D121 3.11986 0.00000 0.00000 0.00000 0.00000 3.11986 D122 0.00151 0.00000 0.00000 0.00000 0.00000 0.00151 D123 -0.01739 0.00000 0.00000 0.00000 0.00000 -0.01739 D124 -3.13574 0.00000 0.00000 -0.00000 -0.00000 -3.13574 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000060 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-8.326475D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901157 8.086273 6.690732 2 9 0 -1.728365 11.014389 3.034132 3 9 0 2.309224 9.219934 -0.088460 4 8 0 1.183021 8.321555 4.465788 5 7 0 1.082112 11.276529 4.991511 6 7 0 2.353309 11.065655 5.388067 7 7 0 2.189128 12.999828 4.228907 8 7 0 -0.473192 7.322543 6.508631 9 7 0 3.562766 4.013013 12.045130 10 6 0 2.973060 12.125775 4.907894 11 6 0 1.006479 12.426891 4.299481 12 6 0 0.044192 10.308588 5.234527 13 6 0 0.064048 9.132851 4.228537 14 6 0 -1.251572 8.307422 4.386445 15 6 0 -1.243546 7.077586 3.477986 16 6 0 -1.419511 7.883123 5.814512 17 6 0 -2.169795 7.365886 8.062210 18 6 0 -0.873572 7.026028 7.791394 19 6 0 2.812867 4.525989 11.325769 20 6 0 0.072004 6.389153 8.713281 21 6 0 -0.186746 6.321724 10.085611 22 6 0 0.705709 5.710463 10.944435 23 6 0 1.886743 5.156834 10.440909 24 6 0 2.159077 5.225046 9.072423 25 6 0 1.257295 5.835967 8.221101 26 6 0 0.181198 9.636755 2.802572 27 6 0 1.215624 9.197568 1.983109 28 6 0 1.303576 9.659254 0.682830 29 6 0 0.394437 10.553036 0.148337 30 6 0 -0.638784 11.002667 0.958326 31 6 0 -0.723225 10.538859 2.255421 32 1 0 4.028635 12.277098 5.059655 33 1 0 0.081395 12.794391 3.887267 34 1 0 1.035046 7.887697 5.321170 35 1 0 -2.084297 8.956781 4.115799 36 1 0 -2.728255 7.215760 8.969670 37 1 0 -1.085753 6.764792 10.490634 38 1 0 0.501023 5.664378 12.004121 39 1 0 3.072633 4.797736 8.685253 40 1 0 1.460752 5.884246 7.161744 41 1 0 1.945480 8.504559 2.369598 42 1 0 0.500677 10.889585 -0.871969 43 1 0 -1.373826 11.707995 0.599937 44 1 0 -0.910512 10.826677 5.195705 45 1 0 0.187961 9.910932 6.236566 46 1 0 -0.383993 6.452764 3.711913 47 1 0 -2.151527 6.493603 3.618079 48 1 0 -1.181201 7.376836 2.433268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829080 0.000000 3 F 8.625004 5.410432 0.000000 4 O 4.656848 4.216297 4.776672 0.000000 5 N 5.378802 3.434943 5.616181 3.003071 0.000000 6 N 6.179245 4.712081 5.779358 3.122541 1.348208 7 N 7.490968 4.551506 5.739485 4.791096 2.185591 8 N 2.551755 5.222770 7.406994 2.813232 4.511610 9 N 9.329701 12.578291 13.263009 9.037320 10.424291 10 C 7.348640 5.181656 5.817916 4.227504 2.074583 11 C 6.310996 3.328009 5.588895 4.112495 1.344604 12 C 3.966648 2.912362 5.886402 2.415820 1.439876 13 C 3.993766 2.859989 4.866710 1.402351 2.492777 14 C 2.842494 3.063291 5.791090 2.435926 3.824628 15 C 3.753246 3.991299 5.470957 2.900248 5.032948 16 C 1.733293 4.198895 7.108840 2.963857 4.295422 17 C 1.713126 6.228001 9.483277 5.008885 5.941146 18 C 2.539031 6.266517 8.776989 4.119178 5.452596 19 C 8.173694 11.466184 12.351980 8.007625 9.417437 20 C 3.976255 7.542338 9.512578 4.796846 6.225619 21 C 4.691147 8.609358 10.869279 6.120294 7.218722 22 C 6.062009 9.830017 11.688132 7.001321 8.158435 23 C 6.750513 10.111394 11.294020 6.797996 8.233713 24 C 6.282120 9.224405 9.995172 5.635791 7.377949 25 C 4.969771 7.914219 9.033637 4.504002 6.329348 26 C 5.198335 2.365994 3.613904 2.345140 2.879576 27 C 6.351738 3.615600 2.342618 2.632899 3.659288 28 C 7.499929 4.069114 1.341349 4.014318 4.607533 29 C 7.729734 3.612056 2.345132 4.923592 4.944965 30 C 6.817929 2.344418 3.600646 4.775942 4.393526 31 C 5.516388 1.357507 4.053282 3.665506 3.359998 32 H 8.261080 6.232193 6.229423 4.908821 3.112520 33 H 6.238702 2.677962 5.791923 4.642686 2.127133 34 H 4.172388 4.758486 5.715111 0.970468 3.405154 35 H 2.838190 2.351688 6.086713 3.346844 4.021722 36 H 2.445659 7.117581 10.556639 6.066779 6.843573 37 H 4.413758 8.606477 11.378525 6.623414 7.436112 38 H 6.758144 10.679582 12.733503 8.021980 9.000588 39 H 7.104840 9.676338 9.854780 5.813073 7.718851 40 H 4.908872 7.316147 8.025720 3.644967 5.824946 41 H 6.506693 4.498666 2.585754 2.238045 3.911988 42 H 8.753598 4.499093 2.583111 5.962552 5.904930 43 H 7.248958 2.555797 4.497688 5.740231 5.050121 44 H 3.702375 2.318731 6.393022 3.345340 2.052953 45 H 3.616392 3.891722 6.706951 2.579131 2.052930 46 H 4.228218 4.803659 5.417886 2.552693 5.201494 47 H 3.541149 4.577943 6.408558 3.896053 5.934569 48 H 4.646240 3.727226 4.683929 3.257787 5.184091 6 7 8 9 10 6 N 0.000000 7 N 2.260892 0.000000 8 N 4.822413 6.672080 0.000000 9 N 9.773384 11.989289 7.608861 0.000000 10 C 1.318526 1.356297 6.124545 10.821497 0.000000 11 C 2.202711 1.316015 5.755358 11.718491 2.080451 12 C 2.434902 3.585358 3.287475 9.919624 3.462243 13 C 3.212625 4.412423 2.960518 9.977619 4.228649 14 C 4.648254 5.820817 2.465671 10.013753 5.718325 15 C 5.700042 6.886224 3.136600 10.290199 6.731168 16 C 4.954245 6.458876 1.300604 8.866873 6.173875 17 C 6.426337 8.089235 2.300858 7.743879 7.684739 18 C 5.701521 7.599851 1.376120 6.844970 7.008465 19 C 8.845040 11.070702 6.467126 1.158867 9.948444 20 C 6.175037 8.263949 2.455389 5.378910 7.470337 21 C 7.143086 9.194717 3.725382 4.819617 8.395244 22 C 7.890874 10.021661 4.864665 3.500806 9.095984 23 C 7.788649 10.009643 5.071725 2.586678 8.964400 24 C 6.908322 9.160119 4.231000 3.503763 8.100983 25 C 6.047889 8.253897 2.852551 4.823024 7.313198 26 C 3.666688 4.168510 4.417994 11.335181 4.292096 27 C 4.046952 4.522002 5.181522 11.559972 4.496371 28 C 5.021869 4.951596 6.523580 12.887430 5.169340 29 C 5.617360 5.085152 7.186251 13.940728 5.637038 30 C 5.345952 4.762609 6.661578 13.763194 5.468627 31 C 4.422222 4.293346 5.338258 12.521772 4.818344 32 H 2.093362 2.143891 6.849350 10.830927 1.077111 33 H 3.225294 2.145101 6.092638 12.481317 3.138543 34 H 3.441179 5.353395 2.001061 8.161751 4.678462 35 H 5.075270 5.883976 3.315424 10.918079 6.020531 36 H 7.312446 8.950471 3.339673 7.700194 8.550512 37 H 7.507380 9.423892 4.067267 5.621163 8.739627 38 H 8.739389 10.821851 5.822286 3.478930 9.910451 39 H 7.118685 9.376242 4.866746 3.484938 8.244908 40 H 5.548837 7.730690 2.497077 5.636261 6.806144 41 H 3.979534 4.870713 4.937483 10.789139 4.540052 42 H 6.530797 5.772602 8.255027 14.950421 6.406845 43 H 6.101666 5.247180 7.413232 14.648383 6.134204 44 H 3.278208 3.907051 3.767490 10.646636 4.105195 45 H 2.596549 4.192450 2.685312 8.939473 3.798378 46 H 5.619705 7.053530 2.930206 9.537914 6.699495 47 H 6.658083 7.845085 3.443725 10.479583 7.723106 48 H 5.901779 6.797167 4.136764 11.234252 6.777469 11 12 13 14 15 11 C 0.000000 12 C 2.507492 0.000000 13 C 3.426940 1.547503 0.000000 14 C 4.698551 2.530397 1.561129 0.000000 15 C 5.861104 3.896547 2.548969 1.529006 0.000000 16 C 5.369039 2.891658 2.505610 1.499202 2.477742 17 C 7.061206 4.642955 4.775905 3.903956 4.685741 18 C 6.700551 4.260876 4.244029 3.657668 4.329553 19 C 10.726417 8.843486 8.896622 8.886682 9.195262 20 C 7.537186 5.240656 5.257458 4.914582 5.441776 21 C 8.495655 6.283425 6.501587 6.128404 6.734156 22 C 9.452846 7.360938 7.564902 7.319998 7.836867 23 C 9.557497 7.552614 7.597663 7.512107 7.872121 24 C 8.716423 6.711526 6.566834 6.564446 6.804960 25 C 7.673480 5.513218 5.313552 5.206446 5.503904 26 C 3.272107 2.526763 1.516911 2.515673 3.005898 27 C 3.979680 3.630198 2.524335 3.557449 3.574423 28 C 4.563798 4.767141 3.792832 4.698191 4.578836 29 C 4.595425 5.104092 4.332911 5.070867 5.084122 30 C 3.987308 4.385669 3.832032 4.403618 4.703263 31 C 3.276389 3.084967 2.547518 3.130451 3.707534 32 H 3.119893 4.447628 5.127865 6.640190 7.571823 33 H 1.077384 2.827669 3.677451 4.707321 5.882588 34 H 4.652844 2.617253 1.920180 2.505693 3.040656 35 H 4.650624 2.758514 2.158494 1.090114 2.155236 36 H 7.931885 5.585995 5.826708 4.937435 5.690522 37 H 8.646802 6.439094 6.792908 6.298279 7.021394 38 H 10.263944 8.222212 8.525312 8.251439 8.816783 39 H 9.039248 7.172758 6.907034 7.035367 7.137419 40 H 7.155776 5.029474 4.594335 4.575015 4.723067 41 H 4.471114 3.882941 2.718491 3.785192 3.665333 42 H 5.418768 6.151035 5.412202 6.114643 6.041172 43 H 4.457498 5.044655 4.676066 5.090824 5.453515 44 H 2.653066 1.086915 2.180420 2.667933 4.137288 45 H 3.279073 1.087603 2.157068 2.840148 4.205571 46 H 6.161887 4.167622 2.765955 2.155793 1.088097 47 H 6.755829 4.689157 3.499580 2.165697 1.088619 48 H 5.811347 4.236013 2.803074 2.164681 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.425409 0.000000 18 C 2.222775 1.367128 0.000000 19 C 7.717340 6.598694 5.686109 0.000000 20 C 3.586005 2.530527 1.466151 4.220048 0.000000 21 C 4.711684 3.019422 2.496238 3.709493 1.398137 22 C 5.962645 4.395017 3.763842 2.447144 2.416661 23 C 6.306149 5.195539 4.258304 1.427813 2.792237 24 C 5.521382 4.933849 3.752537 2.448201 2.416610 25 C 4.140992 3.756441 2.478202 3.711444 1.397559 26 C 3.835267 6.192561 5.728593 10.280588 6.745022 27 C 4.832324 7.195248 6.543433 10.566936 7.381753 28 C 6.074867 8.472255 7.887050 11.912201 8.757767 29 C 6.521072 8.908569 8.512577 12.927068 9.528911 30 C 5.824399 8.126213 7.909463 12.702170 9.051467 31 C 4.494983 6.773413 6.558169 11.442455 7.717279 32 H 7.039824 8.459071 7.685556 10.041014 7.979462 33 H 5.485212 7.208792 7.030519 11.452455 8.019824 34 H 2.503649 4.249305 3.238411 7.107527 3.831384 35 H 2.116673 4.255869 4.324773 9.777413 5.690271 36 H 3.480403 1.076056 2.205488 6.594703 2.930949 37 H 4.819562 2.726482 2.720140 4.572628 2.154179 38 H 6.850003 5.056388 4.635803 2.664717 3.396908 39 H 6.159556 5.870829 4.619178 2.667142 3.396641 40 H 3.755857 4.023304 2.673798 4.583905 2.142620 41 H 4.855593 7.116032 6.287208 9.838414 6.944579 42 H 7.578586 9.968322 9.584858 13.950857 10.597862 43 H 6.467111 8.670237 8.595821 13.570302 9.808510 44 H 3.050658 4.666875 4.602598 9.546723 5.747200 45 H 2.621851 3.920364 3.444854 7.860518 4.307029 46 H 2.745751 4.790404 4.148553 8.479575 5.022516 47 H 2.700172 4.528964 4.396954 9.376844 5.560223 48 H 3.427233 5.715106 5.378403 10.156599 6.479553 21 22 23 24 25 21 C 0.000000 22 C 1.381194 0.000000 23 C 2.404696 1.398172 0.000000 24 C 2.780672 2.419160 1.396987 0.000000 25 C 2.407823 2.781465 2.405197 1.382456 0.000000 26 C 8.010459 9.054325 9.017913 7.917462 6.705551 27 C 8.711352 9.629397 9.397463 8.181040 7.086229 28 C 10.088234 11.011401 10.762527 9.527820 8.452526 29 C 10.816246 11.836517 11.716783 10.542331 9.389610 30 C 10.267565 11.381452 11.422409 10.346376 9.112508 31 C 8.909764 10.042620 10.138063 9.111300 7.850413 32 H 8.859805 9.423012 9.178440 8.326403 7.691764 33 H 8.965868 10.018754 10.224568 9.407316 8.281577 34 H 5.161874 6.039033 5.864701 4.735510 3.559296 35 H 6.795798 8.059341 8.379485 7.516661 6.144853 36 H 2.916143 4.237655 5.263262 5.278211 4.283549 37 H 1.081002 2.127647 3.379901 3.861484 3.391662 38 H 2.141451 1.080256 2.149756 3.396617 3.861687 39 H 3.860971 3.396955 2.148863 1.080315 2.142152 40 H 3.384470 3.861223 3.385782 2.138434 1.079797 41 H 8.297470 9.103397 8.738236 7.465165 6.468003 42 H 11.891445 12.903207 12.758010 11.564092 10.430505 43 H 10.972652 12.136866 12.263513 11.238018 9.974249 44 H 6.688021 7.863569 8.214860 7.471920 6.225720 45 H 5.276170 6.330564 6.569917 5.821075 4.656951 46 H 6.378096 7.351724 7.219076 6.058842 4.838082 47 H 6.761574 7.902696 8.040248 7.066853 5.765446 48 H 7.788489 8.875652 8.857935 7.737315 6.466804 26 27 28 29 30 26 C 0.000000 27 C 1.390842 0.000000 28 C 2.398656 1.382612 0.000000 29 C 2.816027 2.424465 1.382412 0.000000 30 C 2.437074 2.783414 2.377692 1.387731 0.000000 31 C 1.389658 2.373258 2.711950 2.385199 1.380110 32 H 5.183493 5.182825 5.782357 6.348294 6.342703 33 H 3.340238 4.224859 4.646636 4.370500 3.508223 34 H 3.183016 3.590407 4.972397 5.854282 5.615973 35 H 2.705438 3.936474 4.874057 4.942965 4.030483 36 H 7.235967 8.264005 9.534046 9.935015 9.104294 37 H 8.304193 9.142906 10.501421 11.113274 10.441468 38 H 10.027490 10.649637 12.032238 12.824584 12.320960 39 H 8.147541 8.229565 9.529045 10.638381 10.582116 40 H 5.892449 6.152760 7.500115 8.492497 8.311960 41 H 2.140567 1.078112 2.142557 3.396468 3.861432 42 H 3.895370 3.394929 2.139103 1.079619 2.158967 43 H 3.399962 3.862728 3.372343 2.159775 1.079916 44 H 2.887011 4.182730 5.160534 5.220507 4.249728 45 H 3.444928 4.433608 5.670267 6.125476 5.453000 46 H 3.359187 3.616834 4.722797 5.487919 5.324357 47 H 3.998257 4.617603 5.529446 5.916082 5.449250 48 H 2.664536 3.043432 3.800998 4.218031 3.951748 31 32 33 34 35 31 C 0.000000 32 H 5.784927 0.000000 33 H 2.897889 4.150035 0.000000 34 H 4.418031 5.319475 5.200113 0.000000 35 H 2.795799 7.020207 4.412448 3.510863 0.000000 36 H 7.755273 9.303812 8.052706 5.284456 5.196720 37 H 9.066076 9.275668 9.017913 5.699303 6.814721 38 H 10.967975 10.217520 10.811868 7.063296 8.930253 39 H 9.418693 8.366586 9.793604 5.001667 8.048074 40 H 7.106840 7.202872 7.770131 2.753680 5.593355 41 H 3.357589 5.080157 4.917397 3.149792 4.415068 42 H 3.376613 7.039592 5.143385 6.903033 5.941014 43 H 2.128565 7.028482 3.755591 6.533559 4.520535 44 H 2.960267 5.149506 2.562770 3.526832 2.457738 45 H 4.132077 4.662042 3.720873 2.376759 3.251339 46 H 4.351163 7.430381 6.361098 2.581165 3.053565 47 H 4.501219 8.586114 6.690167 3.872759 2.513860 48 H 3.199962 7.619243 5.749623 3.675964 2.478451 36 37 38 39 40 36 H 0.000000 37 H 2.283532 0.000000 38 H 4.694988 2.453449 0.000000 39 H 6.291107 4.941749 4.287088 0.000000 40 H 4.752820 4.282704 4.941461 2.469767 0.000000 41 H 8.189368 8.841176 10.147764 7.409353 5.483217 42 H 10.990034 12.191777 13.895916 11.621794 9.513974 43 H 9.595159 11.060928 13.042077 11.528011 9.219989 44 H 5.530436 6.675769 8.660040 8.024371 5.823730 45 H 4.820594 5.442209 7.169095 6.360989 4.323211 46 H 5.807042 6.822089 8.376486 6.278654 3.953180 47 H 5.430805 6.959988 8.834554 7.472889 5.096806 48 H 6.718919 8.081142 9.867300 7.989630 5.618383 41 42 43 44 45 41 H 0.000000 42 H 4.275929 0.000000 43 H 4.940800 2.519933 0.000000 44 H 4.640669 6.229934 4.702389 0.000000 45 H 4.474394 7.182397 6.118840 1.768791 0.000000 46 H 3.382029 6.440497 6.187214 4.648653 4.319714 47 H 4.731608 6.820511 6.074856 4.775411 4.899777 48 H 3.324448 5.108102 4.707138 4.427836 4.770883 46 47 48 46 H 0.000000 47 H 1.770494 0.000000 48 H 1.767593 1.767883 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393422 0.0703520 0.0656438 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.7055582085 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.6657356607 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65150.chk" B after Tr= -0.000003 -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= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 1270 227. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 2.67D-15 for 1305 831. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54787844 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 -0.000000195 0.000000489 -0.000000559 2 9 0.000000994 0.000001047 0.000000240 3 9 0.000001025 0.000000759 0.000000446 4 8 0.000000119 0.000000008 0.000000072 5 7 0.000000679 -0.000000042 0.000000717 6 7 0.000000703 -0.000000520 0.000000914 7 7 0.000001294 -0.000000258 0.000001298 8 7 -0.000000401 -0.000000036 -0.000000501 9 7 -0.000002106 -0.000002275 -0.000000526 10 6 0.000000965 -0.000000438 0.000001174 11 6 0.000001149 0.000000122 0.000000984 12 6 0.000000472 0.000000088 0.000000327 13 6 0.000000302 0.000000378 0.000000091 14 6 0.000000119 0.000000629 -0.000000283 15 6 -0.000000073 0.000000854 -0.000000547 16 6 -0.000000312 0.000000401 -0.000000482 17 6 -0.000000757 0.000000077 -0.000000647 18 6 -0.000000815 -0.000000236 -0.000000403 19 6 -0.000001964 -0.000001894 -0.000000621 20 6 -0.000001010 -0.000000674 -0.000000485 21 6 -0.000001228 -0.000000916 -0.000000505 22 6 -0.000001430 -0.000001355 -0.000000614 23 6 -0.000001577 -0.000001507 -0.000000481 24 6 -0.000001370 -0.000001292 -0.000000373 25 6 -0.000001017 -0.000000902 -0.000000465 26 6 0.000000677 0.000000640 0.000000217 27 6 0.000000696 0.000000562 0.000000292 28 6 0.000000977 0.000000854 0.000000399 29 6 0.000001308 0.000001184 0.000000466 30 6 0.000001291 0.000001244 0.000000432 31 6 0.000000962 0.000000998 0.000000284 32 1 0.000000980 -0.000000832 0.000001411 33 1 0.000001307 0.000000417 0.000000931 34 1 -0.000000135 -0.000000150 -0.000000024 35 1 0.000000322 0.000000886 -0.000000258 36 1 -0.000000826 -0.000000040 -0.000000763 37 1 -0.000001190 -0.000000756 -0.000000618 38 1 -0.000001688 -0.000001495 -0.000000645 39 1 -0.000001431 -0.000001412 -0.000000432 40 1 -0.000000918 -0.000000669 -0.000000474 41 1 0.000000470 0.000000297 0.000000246 42 1 0.000001542 0.000001385 0.000000560 43 1 0.000001521 0.000001513 0.000000462 44 1 0.000000612 0.000000366 0.000000327 45 1 0.000000232 -0.000000143 0.000000316 46 1 -0.000000239 0.000000560 -0.000000577 47 1 -0.000000219 0.000001034 -0.000000835 48 1 0.000000184 0.000001051 -0.000000488 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002275 RMS 0.000000860 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 0.000000033 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 Trust test= 0.00D+00 RLast= 2.66D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 -1 -1 0 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 -1 Eigenvalues --- 0.00173 0.00196 0.00310 0.00371 0.00691 Eigenvalues --- 0.00860 0.01142 0.01376 0.01700 0.01776 Eigenvalues --- 0.01839 0.01878 0.01945 0.02113 0.02127 Eigenvalues --- 0.02183 0.02194 0.02222 0.02231 0.02237 Eigenvalues --- 0.02247 0.02257 0.02267 0.02281 0.02296 Eigenvalues --- 0.02310 0.02319 0.02320 0.02335 0.02404 Eigenvalues --- 0.02503 0.02589 0.02658 0.03770 0.04565 Eigenvalues --- 0.04861 0.05001 0.05392 0.05463 0.05590 Eigenvalues --- 0.05706 0.06019 0.06601 0.06758 0.07133 Eigenvalues --- 0.07617 0.08081 0.08322 0.09526 0.12798 Eigenvalues --- 0.15292 0.15551 0.15887 0.15922 0.15996 Eigenvalues --- 0.16001 0.16001 0.16003 0.16006 0.16021 Eigenvalues --- 0.16031 0.16130 0.16233 0.16700 0.17182 Eigenvalues --- 0.19021 0.19625 0.20968 0.22059 0.22245 Eigenvalues --- 0.22712 0.23006 0.23139 0.23777 0.24111 Eigenvalues --- 0.24488 0.24647 0.24897 0.25001 0.25008 Eigenvalues --- 0.25607 0.25786 0.26023 0.26425 0.27438 Eigenvalues --- 0.29720 0.29863 0.30634 0.30965 0.32535 Eigenvalues --- 0.33769 0.34294 0.34803 0.34988 0.35047 Eigenvalues --- 0.35136 0.35329 0.35526 0.35894 0.35955 Eigenvalues --- 0.35992 0.36022 0.36034 0.36084 0.36179 Eigenvalues --- 0.36504 0.36575 0.36637 0.37341 0.38356 Eigenvalues --- 0.39233 0.41306 0.41933 0.42929 0.43212 Eigenvalues --- 0.43499 0.44250 0.46140 0.46472 0.47200 Eigenvalues --- 0.47266 0.47540 0.48007 0.48353 0.48635 Eigenvalues --- 0.48856 0.50051 0.51082 0.52332 0.52822 Eigenvalues --- 0.53079 0.53695 0.54955 0.56202 0.60955 Eigenvalues --- 0.64658 0.68365 1.29424 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 147 146 145 144 143 142 141 140 139 138 RFO step: Lambda=-2.47152942D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72891030D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004688 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27545 -0.00000 0.00000 -0.00000 -0.00000 3.27545 R2 3.23734 -0.00000 0.00000 0.00000 0.00000 3.23734 R3 2.56532 -0.00000 0.00000 -0.00000 -0.00000 2.56532 R4 2.53478 0.00000 0.00000 0.00000 0.00000 2.53478 R5 2.65006 0.00000 0.00000 0.00000 0.00000 2.65006 R6 1.83392 0.00000 0.00000 0.00000 0.00000 1.83392 R7 2.54774 0.00000 0.00000 0.00000 0.00000 2.54775 R8 2.54093 -0.00000 0.00000 -0.00000 -0.00000 2.54093 R9 2.72097 0.00000 0.00000 0.00000 0.00000 2.72097 R10 2.49165 0.00000 0.00000 -0.00000 -0.00000 2.49165 R11 2.56303 -0.00000 0.00000 -0.00000 -0.00000 2.56303 R12 2.48691 -0.00000 0.00000 0.00000 0.00000 2.48691 R13 2.45779 0.00000 0.00000 0.00000 0.00000 2.45779 R14 2.60049 0.00000 0.00000 -0.00000 -0.00000 2.60049 R15 2.18994 0.00000 0.00000 -0.00000 -0.00000 2.18994 R16 2.03545 -0.00000 0.00000 0.00000 0.00000 2.03545 R17 2.03596 -0.00000 0.00000 -0.00000 -0.00000 2.03596 R18 2.92436 0.00000 0.00000 -0.00000 -0.00000 2.92436 R19 2.05397 -0.00000 0.00000 0.00000 0.00000 2.05397 R20 2.05527 0.00000 0.00000 0.00000 0.00000 2.05527 R21 2.95011 0.00000 0.00000 0.00000 0.00000 2.95011 R22 2.86655 0.00000 0.00000 -0.00000 -0.00000 2.86655 R23 2.88940 -0.00000 0.00000 -0.00000 -0.00000 2.88940 R24 2.83308 -0.00000 0.00000 -0.00000 -0.00000 2.83308 R25 2.06002 -0.00000 0.00000 -0.00000 -0.00000 2.06002 R26 2.05621 0.00000 0.00000 -0.00000 -0.00000 2.05621 R27 2.05719 -0.00000 0.00000 -0.00000 -0.00000 2.05719 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58350 0.00000 0.00000 -0.00000 -0.00000 2.58350 R30 2.03345 -0.00000 0.00000 0.00000 0.00000 2.03345 R31 2.77062 0.00000 0.00000 -0.00000 -0.00000 2.77062 R32 2.69818 -0.00000 0.00000 -0.00000 -0.00000 2.69818 R33 2.64210 0.00000 0.00000 -0.00000 -0.00000 2.64210 R34 2.64100 0.00000 0.00000 0.00000 0.00000 2.64100 R35 2.61008 -0.00000 0.00000 0.00000 0.00000 2.61008 R36 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 R37 2.64216 -0.00000 0.00000 -0.00000 -0.00000 2.64216 R38 2.04139 -0.00000 0.00000 -0.00000 -0.00000 2.04139 R39 2.63992 -0.00000 0.00000 0.00000 0.00000 2.63992 R40 2.61246 -0.00000 0.00000 -0.00000 -0.00000 2.61246 R41 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R42 2.04052 0.00000 0.00000 0.00000 0.00000 2.04052 R43 2.62831 0.00000 0.00000 -0.00000 -0.00000 2.62831 R44 2.62607 -0.00000 0.00000 0.00000 0.00000 2.62607 R45 2.61276 0.00000 0.00000 0.00000 0.00000 2.61276 R46 2.03734 0.00000 0.00000 0.00000 0.00000 2.03734 R47 2.61238 -0.00000 0.00000 -0.00000 -0.00000 2.61238 R48 2.62243 0.00000 0.00000 0.00000 0.00000 2.62243 R49 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60803 -0.00000 0.00000 -0.00000 -0.00000 2.60803 R51 2.04075 -0.00000 0.00000 0.00000 0.00000 2.04075 A1 1.56128 0.00000 0.00000 0.00000 0.00000 1.56128 A2 1.86094 0.00000 0.00000 0.00000 0.00000 1.86094 A3 1.91584 -0.00000 0.00000 -0.00000 -0.00000 1.91584 A4 2.12337 0.00000 0.00000 -0.00000 -0.00000 2.12337 A5 2.24138 -0.00000 0.00000 -0.00000 -0.00000 2.24138 A6 1.78269 -0.00000 0.00000 -0.00000 -0.00000 1.78269 A7 1.78443 0.00000 0.00000 0.00000 0.00000 1.78443 A8 1.95915 0.00000 0.00000 -0.00000 -0.00000 1.95915 A9 2.01394 0.00000 0.00000 0.00000 0.00000 2.01394 A10 2.12032 -0.00000 0.00000 -0.00000 -0.00000 2.12032 A11 2.14890 0.00000 0.00000 0.00000 0.00000 2.14890 A12 1.92785 0.00000 0.00000 -0.00000 -0.00000 1.92785 A13 2.13772 0.00000 0.00000 0.00000 0.00000 2.13772 A14 2.21756 -0.00000 0.00000 -0.00000 -0.00000 2.21756 A15 1.97336 0.00000 0.00000 0.00000 0.00000 1.97336 A16 1.88252 -0.00000 0.00000 -0.00000 -0.00000 1.88252 A17 1.88178 -0.00000 0.00000 -0.00000 -0.00000 1.88178 A18 1.92858 -0.00000 0.00000 -0.00000 -0.00000 1.92858 A19 1.89594 -0.00000 0.00000 -0.00000 -0.00000 1.89594 A20 1.90001 0.00000 0.00000 0.00000 0.00000 1.90001 A21 1.91750 0.00000 0.00000 -0.00000 -0.00000 1.91750 A22 1.92777 0.00000 0.00000 -0.00000 -0.00000 1.92777 A23 1.86460 -0.00000 0.00000 0.00000 0.00000 1.86460 A24 1.90197 -0.00000 0.00000 -0.00000 -0.00000 1.90196 A25 1.93874 0.00000 0.00000 0.00000 0.00000 1.93874 A26 1.91326 0.00000 0.00000 0.00000 0.00000 1.91326 A27 1.93988 0.00000 0.00000 -0.00000 -0.00000 1.93988 A28 1.91813 -0.00000 0.00000 -0.00000 -0.00000 1.91813 A29 1.87935 -0.00000 0.00000 0.00000 0.00000 1.87935 A30 1.91655 0.00000 0.00000 0.00000 0.00000 1.91655 A31 1.91307 -0.00000 0.00000 0.00000 0.00000 1.91307 A32 1.89601 0.00000 0.00000 0.00000 0.00000 1.89601 A33 1.91589 0.00000 0.00000 0.00000 0.00000 1.91589 A34 1.92905 0.00000 0.00000 -0.00000 -0.00000 1.92905 A35 1.92775 0.00000 0.00000 0.00000 0.00000 1.92775 A36 1.89987 -0.00000 0.00000 -0.00000 -0.00000 1.89987 A37 1.89543 -0.00000 0.00000 -0.00000 -0.00000 1.89542 A38 1.89522 -0.00000 0.00000 0.00000 0.00000 1.89522 A39 1.98525 -0.00000 0.00000 0.00000 0.00000 1.98525 A40 2.14614 0.00000 0.00000 0.00000 0.00000 2.14614 A41 2.15178 -0.00000 0.00000 -0.00000 -0.00000 2.15178 A42 1.92914 -0.00000 0.00000 -0.00000 -0.00000 1.92914 A43 2.10859 0.00000 0.00000 0.00000 0.00000 2.10859 A44 2.24521 -0.00000 0.00000 -0.00000 -0.00000 2.24521 A45 1.98990 -0.00000 0.00000 0.00000 0.00000 1.98991 A46 2.08527 -0.00000 0.00000 -0.00000 -0.00000 2.08527 A47 2.20796 0.00000 0.00000 -0.00000 -0.00000 2.20796 A48 2.11620 0.00000 0.00000 -0.00000 -0.00000 2.11620 A49 2.09149 -0.00000 0.00000 -0.00000 -0.00000 2.09149 A50 2.07549 -0.00000 0.00000 0.00000 0.00000 2.07549 A51 2.10841 -0.00000 0.00000 -0.00000 -0.00000 2.10840 A52 2.09659 -0.00000 0.00000 -0.00000 -0.00000 2.09659 A53 2.07805 0.00000 0.00000 0.00000 0.00000 2.07806 A54 2.09106 0.00000 0.00000 -0.00000 -0.00000 2.09106 A55 2.10181 -0.00000 0.00000 0.00000 0.00000 2.10181 A56 2.09028 -0.00000 0.00000 0.00000 0.00000 2.09028 A57 2.09400 -0.00000 0.00000 0.00000 0.00000 2.09400 A58 2.09695 -0.00000 0.00000 -0.00000 -0.00000 2.09695 A59 2.09222 0.00000 0.00000 0.00000 0.00000 2.09223 A60 2.09169 0.00000 0.00000 -0.00000 -0.00000 2.09169 A61 2.09049 0.00000 0.00000 -0.00000 -0.00000 2.09049 A62 2.10100 -0.00000 0.00000 0.00000 0.00000 2.10100 A63 2.10747 -0.00000 0.00000 -0.00000 -0.00000 2.10747 A64 2.08015 0.00000 0.00000 -0.00000 -0.00000 2.08015 A65 2.09555 0.00000 0.00000 0.00000 0.00000 2.09555 A66 2.10180 0.00000 0.00000 0.00000 0.00000 2.10181 A67 2.13590 -0.00000 0.00000 -0.00000 -0.00000 2.13590 A68 2.04547 0.00000 0.00000 0.00000 0.00000 2.04547 A69 2.08975 -0.00000 0.00000 -0.00000 -0.00000 2.08975 A70 2.08893 0.00000 0.00000 -0.00000 -0.00000 2.08893 A71 2.10449 0.00000 0.00000 0.00000 0.00000 2.10449 A72 2.07042 -0.00000 0.00000 -0.00000 -0.00000 2.07042 A73 2.07429 -0.00000 0.00000 -0.00000 -0.00000 2.07429 A74 2.13847 0.00000 0.00000 0.00000 0.00000 2.13847 A75 2.06400 -0.00000 0.00000 -0.00000 -0.00000 2.06400 A76 2.09697 -0.00000 0.00000 -0.00000 -0.00000 2.09697 A77 2.12219 0.00000 0.00000 0.00000 0.00000 2.12219 A78 2.07743 0.00000 0.00000 0.00000 0.00000 2.07743 A79 2.12314 -0.00000 0.00000 0.00000 0.00000 2.12314 A80 2.08261 -0.00000 0.00000 -0.00000 -0.00000 2.08261 A81 2.07537 -0.00000 0.00000 -0.00000 -0.00000 2.07537 A82 2.05636 0.00000 0.00000 0.00000 0.00000 2.05636 A83 2.15123 0.00000 0.00000 -0.00000 -0.00000 2.15123 A84 3.14006 -0.00000 0.00000 -0.00000 -0.00000 3.14006 A85 3.14322 -0.00000 0.00000 -0.00000 -0.00000 3.14321 D1 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00011 D2 3.13485 0.00000 0.00000 0.00001 0.00001 3.13486 D3 0.00582 -0.00000 0.00000 -0.00000 -0.00000 0.00582 D4 -3.11403 -0.00000 0.00000 0.00001 0.00001 -3.11403 D5 1.19292 -0.00000 0.00000 0.00001 0.00001 1.19293 D6 -0.90578 0.00000 0.00000 0.00001 0.00001 -0.90578 D7 -2.98557 -0.00000 0.00000 0.00001 0.00001 -2.98556 D8 0.00637 0.00000 0.00000 0.00000 0.00000 0.00637 D9 3.07665 0.00000 0.00000 -0.00000 -0.00000 3.07665 D10 -0.00848 0.00000 0.00000 -0.00000 -0.00000 -0.00848 D11 -3.13962 0.00000 0.00000 -0.00000 -0.00000 -3.13962 D12 -3.07259 0.00000 0.00000 0.00000 0.00000 -3.07259 D13 0.07945 -0.00000 0.00000 0.00000 0.00000 0.07946 D14 -1.38410 -0.00000 0.00000 -0.00000 -0.00000 -1.38410 D15 2.76128 -0.00000 0.00000 -0.00000 -0.00000 2.76128 D16 0.71209 0.00000 0.00000 -0.00000 -0.00000 0.71209 D17 1.67181 -0.00000 0.00000 -0.00000 -0.00000 1.67180 D18 -0.46600 -0.00000 0.00000 -0.00000 -0.00000 -0.46600 D19 -2.51518 0.00000 0.00000 -0.00000 -0.00000 -2.51519 D20 -0.00246 -0.00000 0.00000 -0.00000 -0.00000 -0.00246 D21 3.13093 -0.00000 0.00000 -0.00000 -0.00000 3.13092 D22 -0.00238 0.00000 0.00000 0.00000 0.00000 -0.00238 D23 -3.13562 0.00000 0.00000 0.00000 0.00000 -3.13562 D24 0.00638 -0.00000 0.00000 -0.00000 -0.00000 0.00638 D25 3.13693 -0.00000 0.00000 -0.00000 -0.00000 3.13693 D26 -0.00567 -0.00000 0.00000 -0.00000 -0.00000 -0.00567 D27 -3.14060 -0.00000 0.00000 -0.00001 -0.00001 -3.14061 D28 0.01041 -0.00000 0.00000 0.00000 0.00000 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0.00000 0.00567 D84 3.13991 -0.00000 0.00000 0.00000 0.00000 3.13991 D85 0.00561 -0.00000 0.00000 0.00000 0.00000 0.00561 D86 3.13846 -0.00000 0.00000 -0.00000 -0.00000 3.13846 D87 -3.11845 0.00000 0.00000 0.00000 0.00000 -3.11845 D88 0.01439 0.00000 0.00000 0.00000 0.00000 0.01439 D89 3.13984 0.00000 0.00000 0.00000 0.00000 3.13984 D90 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D91 0.00693 0.00000 0.00000 0.00000 0.00000 0.00694 D92 -3.13223 0.00000 0.00000 0.00000 0.00000 -3.13223 D93 3.14032 0.00000 0.00000 -0.00000 -0.00000 3.14032 D94 0.00122 0.00000 0.00000 -0.00000 -0.00000 0.00122 D95 -0.00370 0.00000 0.00000 -0.00000 -0.00000 -0.00370 D96 3.14038 0.00000 0.00000 -0.00000 -0.00000 3.14038 D97 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D98 -3.13370 0.00000 0.00000 -0.00000 -0.00000 -3.13370 D99 3.13957 -0.00000 0.00000 -0.00000 -0.00000 3.13956 D100 0.00539 0.00000 0.00000 -0.00000 -0.00000 0.00539 D101 3.13400 0.00000 0.00000 0.00000 0.00000 3.13400 D102 -0.01415 0.00000 0.00000 0.00000 0.00000 -0.01415 D103 -0.00351 0.00000 0.00000 -0.00000 -0.00000 -0.00351 D104 3.13152 -0.00000 0.00000 -0.00000 -0.00000 3.13152 D105 0.03077 -0.00000 0.00000 -0.00000 -0.00000 0.03077 D106 -3.13430 -0.00000 0.00000 -0.00000 -0.00000 -3.13430 D107 -3.11498 -0.00000 0.00000 0.00000 0.00000 -3.11498 D108 0.00313 0.00000 0.00000 0.00000 0.00000 0.00313 D109 -3.14026 -0.00000 0.00000 -0.00000 -0.00000 -3.14026 D110 -0.00066 -0.00000 0.00000 0.00000 0.00000 -0.00066 D111 0.00795 0.00000 0.00000 0.00000 0.00000 0.00795 D112 -3.13564 0.00000 0.00000 0.00000 0.00000 -3.13564 D113 -3.13826 0.00000 0.00000 0.00000 0.00000 -3.13826 D114 -0.00363 0.00000 0.00000 0.00000 0.00000 -0.00363 D115 0.00534 0.00000 0.00000 -0.00000 -0.00000 0.00533 D116 3.13996 -0.00000 0.00000 -0.00000 -0.00000 3.13996 D117 -0.00564 0.00000 0.00000 0.00000 0.00000 -0.00564 D118 3.13151 0.00000 0.00000 -0.00000 -0.00000 3.13151 D119 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D120 -0.00302 0.00000 0.00000 -0.00000 -0.00000 -0.00302 D121 3.11986 -0.00000 0.00000 -0.00000 -0.00000 3.11986 D122 0.00151 -0.00000 0.00000 -0.00000 -0.00000 0.00151 D123 -0.01739 -0.00000 0.00000 -0.00000 -0.00000 -0.01739 D124 -3.13574 -0.00000 0.00000 0.00000 0.00000 -3.13574 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000295 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-1.886085D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901141 8.086298 6.690737 2 9 0 -1.728377 11.014370 3.034123 3 9 0 2.309248 9.219960 -0.088448 4 8 0 1.183030 8.321568 4.465794 5 7 0 1.082089 11.276542 4.991515 6 7 0 2.353287 11.065682 5.388077 7 7 0 2.189090 12.999850 4.228912 8 7 0 -0.473189 7.322530 6.508625 9 7 0 3.562748 4.012971 12.045121 10 6 0 2.973029 12.125807 4.907904 11 6 0 1.006447 12.426902 4.299481 12 6 0 0.044179 10.308589 5.234527 13 6 0 0.064051 9.132853 4.228538 14 6 0 -1.251563 8.307411 4.386440 15 6 0 -1.243518 7.077571 3.477986 16 6 0 -1.419505 7.883118 5.814507 17 6 0 -2.169780 7.365913 8.062217 18 6 0 -0.873564 7.026033 7.791394 19 6 0 2.812853 4.525955 11.325761 20 6 0 0.072008 6.389150 8.713279 21 6 0 -0.186705 6.321794 10.085619 22 6 0 0.705745 5.710523 10.944442 23 6 0 1.886735 5.156811 10.440903 24 6 0 2.159032 5.224953 9.072407 25 6 0 1.257257 5.835885 8.221086 26 6 0 0.181203 9.636757 2.802573 27 6 0 1.215638 9.197581 1.983115 28 6 0 1.303592 9.659268 0.682836 29 6 0 0.394445 10.553040 0.148338 30 6 0 -0.638785 11.002659 0.958322 31 6 0 -0.723228 10.538851 2.255417 32 1 0 4.028602 12.277141 5.059670 33 1 0 0.081362 12.794391 3.887262 34 1 0 1.035053 7.887703 5.321173 35 1 0 -2.084292 8.956761 4.115786 36 1 0 -2.728235 7.215797 8.969681 37 1 0 -1.085675 6.764929 10.490650 38 1 0 0.501090 5.664493 12.004136 39 1 0 3.072555 4.797580 8.685228 40 1 0 1.460683 5.884111 7.161720 41 1 0 1.945500 8.504581 2.369608 42 1 0 0.500687 10.889590 -0.871967 43 1 0 -1.373833 11.707980 0.599929 44 1 0 -0.910532 10.826669 5.195701 45 1 0 0.187947 9.910936 6.236566 46 1 0 -0.383965 6.452754 3.711928 47 1 0 -2.151498 6.493585 3.618069 48 1 0 -1.181160 7.376817 2.433268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829059 0.000000 3 F 8.625004 5.410432 0.000000 4 O 4.656841 4.216297 4.776673 0.000000 5 N 5.378767 3.434944 5.616180 3.003072 0.000000 6 N 6.179212 4.712081 5.779356 3.122542 1.348209 7 N 7.490930 4.551505 5.739478 4.791096 2.185591 8 N 2.551755 5.222772 7.406995 2.813236 4.511621 9 N 9.329698 12.578302 13.263012 9.037326 10.424321 10 C 7.348605 5.181656 5.817911 4.227504 2.074583 11 C 6.310958 3.328009 5.588891 4.112494 1.344604 12 C 3.966615 2.912363 5.886401 2.415820 1.439876 13 C 3.993753 2.859988 4.866710 1.402351 2.492778 14 C 2.842496 3.063289 5.791092 2.435926 3.824628 15 C 3.753266 3.991302 5.470963 2.900245 5.032948 16 C 1.733293 4.198891 7.108842 2.963857 4.295417 17 C 1.713126 6.227986 9.483276 5.008879 5.941118 18 C 2.539030 6.266512 8.776988 4.119175 5.452589 19 C 8.173691 11.466193 12.351983 8.007631 9.417465 20 C 3.976254 7.542338 9.512578 4.796846 6.225623 21 C 4.691148 8.609334 10.869259 6.120270 7.218674 22 C 6.062008 9.830000 11.688116 7.001303 8.158403 23 C 6.750511 10.111401 11.294022 6.798000 8.233734 24 C 6.282117 9.224433 9.995194 5.635821 7.378022 25 C 4.969768 7.914247 9.033659 4.504036 6.329419 26 C 5.198325 2.365994 3.613904 2.345141 2.879576 27 C 6.351734 3.615600 2.342618 2.632899 3.659287 28 C 7.499925 4.069113 1.341349 4.014318 4.607532 29 C 7.729727 3.612056 2.345132 4.923592 4.944964 30 C 6.817917 2.344418 3.600646 4.775942 4.393525 31 C 5.516374 1.357507 4.053282 3.665506 3.359998 32 H 8.261046 6.232193 6.229418 4.908821 3.112520 33 H 6.238665 2.677961 5.791918 4.642685 2.127134 34 H 4.172381 4.758486 5.715110 0.970468 3.405160 35 H 2.838189 2.351686 6.086712 3.346845 4.021723 36 H 2.445661 7.117565 10.556638 6.066771 6.843539 37 H 4.413759 8.606428 11.378488 6.623370 7.436016 38 H 6.758145 10.679553 12.733475 8.021950 9.000528 39 H 7.104837 9.676385 9.854820 5.813124 7.718964 40 H 4.908866 7.316196 8.025764 3.645038 5.825069 41 H 6.506692 4.498666 2.585754 2.238046 3.911987 42 H 8.753592 4.499093 2.583111 5.962552 5.904929 43 H 7.248944 2.555797 4.497688 5.740231 5.050121 44 H 3.702336 2.318733 6.393022 3.345339 2.052953 45 H 3.616357 3.891723 6.706950 2.579130 2.052930 46 H 4.228231 4.803666 5.417904 2.552695 5.201498 47 H 3.541184 4.577939 6.408561 3.896053 5.934569 48 H 4.646261 3.727233 4.683928 3.257777 5.184089 6 7 8 9 10 6 N 0.000000 7 N 2.260892 0.000000 8 N 4.822425 6.672090 0.000000 9 N 9.773421 11.989331 7.608860 0.000000 10 C 1.318526 1.356297 6.124556 10.821540 0.000000 11 C 2.202711 1.316015 5.755367 11.718525 2.080451 12 C 2.434902 3.585358 3.287483 9.919644 3.462243 13 C 3.212626 4.412422 2.960522 9.977627 4.228648 14 C 4.648255 5.820815 2.465670 10.013750 5.718325 15 C 5.700042 6.886224 3.136588 10.290178 6.731167 16 C 4.954242 6.458871 1.300605 8.866872 6.173871 17 C 6.426309 8.089205 2.300859 7.743876 7.684710 18 C 5.701514 7.599844 1.376120 6.844969 7.008458 19 C 8.845074 11.070739 6.467125 1.158867 9.948482 20 C 6.175042 8.263954 2.455389 5.378909 7.470343 21 C 7.143034 9.194665 3.725377 4.819616 8.395190 22 C 7.890838 10.021625 4.864661 3.500805 9.095946 23 C 7.788676 10.009671 5.071724 2.586678 8.964430 24 C 6.908410 9.160206 4.231004 3.503762 8.101077 25 C 6.047974 8.253978 2.852556 4.823023 7.313286 26 C 3.666689 4.168507 4.417997 11.335189 4.292095 27 C 4.046951 4.521997 5.181525 11.559977 4.496367 28 C 5.021867 4.951590 6.523581 12.887435 5.169336 29 C 5.617359 5.085146 7.186253 13.940734 5.637034 30 C 5.345951 4.762605 6.661579 13.763202 5.468625 31 C 4.422222 4.293343 5.338260 12.521781 4.818343 32 H 2.093362 2.143891 6.849362 10.830976 1.077111 33 H 3.225295 2.145101 6.092646 12.481348 3.138543 34 H 3.441187 5.353399 2.001064 8.161756 4.678468 35 H 5.075272 5.883976 3.315425 10.918080 6.020532 36 H 7.312411 8.950433 3.339673 7.700187 8.550476 37 H 7.507275 9.423783 4.067257 5.621164 8.739515 38 H 8.739320 10.821780 5.822280 3.478930 9.910376 39 H 7.118823 9.376380 4.866752 3.484936 8.245058 40 H 5.548984 7.730827 2.497087 5.636261 6.806294 41 H 3.979533 4.870707 4.937485 10.789142 4.540048 42 H 6.530795 5.772596 8.255028 14.950427 6.406842 43 H 6.101666 5.247177 7.413233 14.648393 6.134202 44 H 3.278208 3.907052 3.767496 10.646655 4.105195 45 H 2.596549 4.192451 2.685323 8.939495 3.798378 46 H 5.619708 7.053534 2.930186 9.537882 6.699499 47 H 6.658084 7.845083 3.443716 10.479563 7.723106 48 H 5.901774 6.797163 4.136751 11.234226 6.777464 11 12 13 14 15 11 C 0.000000 12 C 2.507492 0.000000 13 C 3.426938 1.547503 0.000000 14 C 4.698550 2.530397 1.561129 0.000000 15 C 5.861104 3.896546 2.548969 1.529006 0.000000 16 C 5.369033 2.891653 2.505608 1.499202 2.477742 17 C 7.061176 4.642929 4.775895 3.903957 4.685752 18 C 6.700543 4.260869 4.244026 3.657666 4.329550 19 C 10.726448 8.843504 8.896629 8.886679 9.195242 20 C 7.537190 5.240658 5.257458 4.914580 5.441766 21 C 8.495607 6.283387 6.501564 6.128396 6.734157 22 C 9.452813 7.360912 7.564885 7.319992 7.836863 23 C 9.557520 7.552628 7.597669 7.512105 7.872104 24 C 8.716497 6.711579 6.566863 6.564449 6.804931 25 C 7.673551 5.513273 5.313584 5.206450 5.503876 26 C 3.272105 2.526763 1.516911 2.515673 3.005901 27 C 3.979677 3.630197 2.524335 3.557450 3.574427 28 C 4.563794 4.767140 3.792832 4.698192 4.578842 29 C 4.595421 5.104092 4.332911 5.070867 5.084128 30 C 3.987305 4.385670 3.832032 4.403618 4.703268 31 C 3.276387 3.084968 2.547517 3.130451 3.707538 32 H 3.119893 4.447628 5.127864 6.640190 7.571822 33 H 1.077384 2.827670 3.677450 4.707320 5.882588 34 H 4.652848 2.617256 1.920181 2.505692 3.040647 35 H 4.650623 2.758516 2.158495 1.090113 2.155236 36 H 7.931849 5.585966 5.826697 4.937437 5.690536 37 H 8.646703 6.439016 6.792862 6.298265 7.021404 38 H 10.263881 8.222166 8.525283 8.251430 8.816784 39 H 9.039365 7.172840 6.907082 7.035374 7.137381 40 H 7.155896 5.029570 4.594395 4.575024 4.723023 41 H 4.471111 3.882940 2.718491 3.785194 3.665337 42 H 5.418764 6.151035 5.412202 6.114644 6.041178 43 H 4.457496 5.044655 4.676066 5.090824 5.453520 44 H 2.653067 1.086915 2.180419 2.667932 4.137288 45 H 3.279074 1.087603 2.157068 2.840149 4.205569 46 H 6.161891 4.167623 2.765959 2.155793 1.088097 47 H 6.755826 4.689156 3.499580 2.165697 1.088619 48 H 5.811345 4.236012 2.803070 2.164681 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.425410 0.000000 18 C 2.222774 1.367128 0.000000 19 C 7.717339 6.598691 5.686108 0.000000 20 C 3.586004 2.530526 1.466151 4.220047 0.000000 21 C 4.711680 3.019426 2.496237 3.709493 1.398137 22 C 5.962641 4.395019 3.763841 2.447143 2.416661 23 C 6.306148 5.195536 4.258303 1.427813 2.792236 24 C 5.521383 4.933843 3.752536 2.448201 2.416609 25 C 4.140994 3.756435 2.478202 3.711443 1.397559 26 C 3.835266 6.192553 5.728590 10.280594 6.745022 27 C 4.832324 7.195245 6.543431 10.566941 7.381753 28 C 6.074867 8.472252 7.887048 11.912205 8.757767 29 C 6.521071 8.908564 8.512574 12.927074 9.528911 30 C 5.824397 8.126204 7.909460 12.702177 9.051467 31 C 4.494980 6.773402 6.558165 11.442462 7.717279 32 H 7.039821 8.459042 7.685550 10.041058 7.979469 33 H 5.485206 7.208763 7.030511 11.452483 8.019828 34 H 2.503648 4.249299 3.238408 7.107532 3.831383 35 H 2.116673 4.255869 4.324773 9.777414 5.690272 36 H 3.480404 1.076056 2.205487 6.594696 2.930946 37 H 4.819554 2.726491 2.720138 4.572629 2.154179 38 H 6.849999 5.056392 4.635802 2.664716 3.396907 39 H 6.159560 5.870823 4.619178 2.667141 3.396641 40 H 3.755862 4.023294 2.673796 4.583905 2.142620 41 H 4.855595 7.116030 6.287208 9.838417 6.944579 42 H 7.578585 9.968317 9.584856 13.950862 10.597861 43 H 6.467108 8.670226 8.595817 13.570310 9.808509 44 H 3.050650 4.666846 4.602589 9.546740 5.747200 45 H 2.621846 3.920334 3.444846 7.860538 4.307032 46 H 2.745747 4.790408 4.148542 8.479544 5.022497 47 H 2.700177 4.528988 4.396959 9.376826 5.560220 48 H 3.427234 5.715117 5.378399 10.156574 6.479541 21 22 23 24 25 21 C 0.000000 22 C 1.381194 0.000000 23 C 2.404696 1.398172 0.000000 24 C 2.780673 2.419161 1.396987 0.000000 25 C 2.407824 2.781466 2.405197 1.382456 0.000000 26 C 8.010437 9.054308 9.017918 7.917489 6.705579 27 C 8.711331 9.629380 9.397466 8.181065 7.086255 28 C 10.088213 11.011384 10.762530 9.527844 8.452550 29 C 10.816225 11.836500 11.716787 10.542356 9.389635 30 C 10.267543 11.381436 11.422414 10.346402 9.112533 31 C 8.909742 10.042603 10.138069 9.111327 7.850440 32 H 8.859748 9.422972 9.178473 8.326506 7.691858 33 H 8.965825 10.018725 10.224589 9.407382 8.281640 34 H 5.161852 6.039016 5.864705 4.735538 3.559329 35 H 6.795793 8.059337 8.379486 7.516667 6.144860 36 H 2.916151 4.237659 5.263256 5.278199 4.283537 37 H 1.081002 2.127648 3.379902 3.861484 3.391662 38 H 2.141451 1.080256 2.149756 3.396617 3.861688 39 H 3.860971 3.396955 2.148863 1.080315 2.142152 40 H 3.384470 3.861224 3.385783 2.138435 1.079798 41 H 8.297450 9.103380 8.738238 7.465190 6.468029 42 H 11.891424 12.903190 12.758014 11.564116 10.430529 43 H 10.972629 12.136849 12.263519 11.238045 9.974275 44 H 6.687984 7.863545 8.214873 7.471967 6.225767 45 H 5.276127 6.330536 6.569934 5.821134 4.657014 46 H 6.378088 7.351710 7.219048 6.058801 4.838041 47 H 6.761592 7.902706 8.040233 7.066816 5.765408 48 H 7.788485 8.875643 8.857913 7.737284 6.466775 26 27 28 29 30 26 C 0.000000 27 C 1.390842 0.000000 28 C 2.398655 1.382612 0.000000 29 C 2.816027 2.424465 1.382412 0.000000 30 C 2.437074 2.783414 2.377692 1.387731 0.000000 31 C 1.389658 2.373258 2.711950 2.385199 1.380110 32 H 5.183492 5.182822 5.782353 6.348290 6.342701 33 H 3.340236 4.224855 4.646632 4.370495 3.508220 34 H 3.183017 3.590407 4.972396 5.854282 5.615973 35 H 2.705437 3.936473 4.874056 4.942963 4.030480 36 H 7.235958 8.264001 9.534043 9.935009 9.104285 37 H 8.304149 9.142865 10.501381 11.113233 10.441424 38 H 10.027461 10.649608 12.032210 12.824555 12.320931 39 H 8.147587 8.229609 9.529088 10.638424 10.582161 40 H 5.892503 6.152811 7.500162 8.492543 8.312007 41 H 2.140567 1.078112 2.142557 3.396468 3.861432 42 H 3.895370 3.394929 2.139103 1.079619 2.158967 43 H 3.399962 3.862728 3.372343 2.159775 1.079916 44 H 2.887011 4.182730 5.160534 5.220508 4.249729 45 H 3.444928 4.433607 5.670266 6.125476 5.453000 46 H 3.359198 3.616849 4.722814 5.487935 5.324370 47 H 3.998257 4.617605 5.529447 5.916083 5.449249 48 H 2.664535 3.043429 3.800998 4.218036 3.951755 31 32 33 34 35 31 C 0.000000 32 H 5.784926 0.000000 33 H 2.897886 4.150035 0.000000 34 H 4.418031 5.319481 5.200117 0.000000 35 H 2.795797 7.020207 4.412447 3.510863 0.000000 36 H 7.755262 9.303775 8.052672 5.284449 5.196721 37 H 9.066031 9.275551 9.017822 5.699263 6.814708 38 H 10.967946 10.217439 10.811811 7.063269 8.930246 39 H 9.418738 8.366751 9.793707 5.001714 8.048084 40 H 7.106890 7.203031 7.770237 2.753753 5.593366 41 H 3.357589 5.080153 4.917394 3.149791 4.415068 42 H 3.376613 7.039587 5.143381 6.903032 5.941012 43 H 2.128565 7.028480 3.755588 6.533559 4.520532 44 H 2.960268 5.149506 2.562771 3.526835 2.457740 45 H 4.132077 4.662042 3.720874 2.376763 3.251343 46 H 4.351173 7.430386 6.361103 2.581155 3.053566 47 H 4.501217 8.586114 6.690164 3.872755 2.513856 48 H 3.199968 7.619237 5.749624 3.675949 2.478455 36 37 38 39 40 36 H 0.000000 37 H 2.283557 0.000000 38 H 4.694997 2.453451 0.000000 39 H 6.291093 4.941749 4.287088 0.000000 40 H 4.752804 4.282704 4.941461 2.469768 0.000000 41 H 8.189366 8.841138 10.147736 7.409396 5.483269 42 H 10.990029 12.191736 13.895887 11.621836 9.514018 43 H 9.595148 11.060884 13.042048 11.528055 9.220035 44 H 5.530404 6.675694 8.659996 8.024443 5.823811 45 H 4.820561 5.442123 7.169044 6.361078 4.323319 46 H 5.807048 6.822091 8.376479 6.278603 3.953119 47 H 5.430834 6.960026 8.834576 7.472835 5.096741 48 H 6.718933 8.081146 9.867296 7.989591 5.618342 41 42 43 44 45 41 H 0.000000 42 H 4.275929 0.000000 43 H 4.940800 2.519934 0.000000 44 H 4.640669 6.229935 4.702390 0.000000 45 H 4.474392 7.182396 6.118840 1.768792 0.000000 46 H 3.382043 6.440513 6.187226 4.648654 4.319711 47 H 4.731612 6.820511 6.074854 4.775409 4.899777 48 H 3.324441 5.108107 4.707146 4.427838 4.770879 46 47 48 46 H 0.000000 47 H 1.770494 0.000000 48 H 1.767592 1.767883 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393427 0.0703518 0.0656439 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.7057608494 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.6659382942 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65150.chk" B after Tr= 0.000022 0.000016 -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= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2407 1647. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2579 505. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54787844 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 -0.000000333 0.000000546 -0.000000624 2 9 0.000000972 0.000001066 0.000000253 3 9 0.000000960 0.000000780 0.000000491 4 8 0.000000053 0.000000075 0.000000052 5 7 0.000000895 -0.000000249 0.000000753 6 7 0.000000475 -0.000000423 0.000000883 7 7 0.000001265 -0.000000116 0.000001362 8 7 -0.000000426 -0.000000050 -0.000000329 9 7 -0.000002097 -0.000002346 -0.000000515 10 6 0.000000987 -0.000000577 0.000001154 11 6 0.000001218 0.000000180 0.000000917 12 6 0.000000471 0.000000259 0.000000407 13 6 0.000000398 0.000000127 0.000000094 14 6 0.000000067 0.000000667 -0.000000248 15 6 -0.000000068 0.000000794 -0.000000638 16 6 -0.000000211 0.000000370 -0.000000364 17 6 -0.000000642 -0.000000007 -0.000000676 18 6 -0.000000671 -0.000000203 -0.000000549 19 6 -0.000001880 -0.000001808 -0.000000523 20 6 -0.000001001 -0.000000669 -0.000000563 21 6 -0.000001260 -0.000000930 -0.000000562 22 6 -0.000001587 -0.000001321 -0.000000557 23 6 -0.000001532 -0.000001585 -0.000000565 24 6 -0.000001323 -0.000001267 -0.000000453 25 6 -0.000001103 -0.000000791 -0.000000481 26 6 0.000000618 0.000000689 0.000000247 27 6 0.000000674 0.000000597 0.000000268 28 6 0.000001124 0.000000776 0.000000373 29 6 0.000001250 0.000001199 0.000000488 30 6 0.000001292 0.000001280 0.000000376 31 6 0.000001034 0.000000943 0.000000322 32 1 0.000000980 -0.000000824 0.000001392 33 1 0.000001265 0.000000377 0.000000931 34 1 -0.000000135 -0.000000157 -0.000000009 35 1 0.000000324 0.000000915 -0.000000274 36 1 -0.000000884 -0.000000008 -0.000000778 37 1 -0.000001193 -0.000000827 -0.000000605 38 1 -0.000001712 -0.000001525 -0.000000611 39 1 -0.000001404 -0.000001388 -0.000000442 40 1 -0.000000896 -0.000000660 -0.000000390 41 1 0.000000458 0.000000284 0.000000228 42 1 0.000001537 0.000001389 0.000000549 43 1 0.000001529 0.000001515 0.000000450 44 1 0.000000605 0.000000369 0.000000347 45 1 0.000000215 -0.000000143 0.000000283 46 1 -0.000000237 0.000000581 -0.000000562 47 1 -0.000000209 0.000001024 -0.000000830 48 1 0.000000139 0.000001070 -0.000000474 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002346 RMS 0.000000860 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 0.000000036 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= 5.23D-11 DEPred=-1.89D-11 R=-2.77D+00 Trust test=-2.77D+00 RLast= 1.33D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 ITU= -1 0 -1 -1 -1 -1 0 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 0 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 Eigenvalues --- 0.00173 0.00196 0.00310 0.00371 0.00691 Eigenvalues --- 0.00860 0.01142 0.01376 0.01700 0.01776 Eigenvalues --- 0.01839 0.01878 0.01945 0.02113 0.02127 Eigenvalues --- 0.02183 0.02194 0.02222 0.02231 0.02237 Eigenvalues --- 0.02247 0.02257 0.02267 0.02281 0.02296 Eigenvalues --- 0.02310 0.02319 0.02320 0.02335 0.02404 Eigenvalues --- 0.02503 0.02589 0.02658 0.03770 0.04565 Eigenvalues --- 0.04861 0.05001 0.05392 0.05463 0.05590 Eigenvalues --- 0.05706 0.06019 0.06601 0.06758 0.07133 Eigenvalues --- 0.07617 0.08081 0.08322 0.09526 0.12798 Eigenvalues --- 0.15292 0.15551 0.15887 0.15922 0.15996 Eigenvalues --- 0.16001 0.16001 0.16003 0.16006 0.16021 Eigenvalues --- 0.16031 0.16130 0.16233 0.16700 0.17182 Eigenvalues --- 0.19021 0.19625 0.20968 0.22059 0.22245 Eigenvalues --- 0.22712 0.23006 0.23139 0.23777 0.24111 Eigenvalues --- 0.24488 0.24647 0.24897 0.25001 0.25008 Eigenvalues --- 0.25607 0.25786 0.26023 0.26425 0.27438 Eigenvalues --- 0.29720 0.29863 0.30634 0.30965 0.32535 Eigenvalues --- 0.33769 0.34294 0.34803 0.34988 0.35047 Eigenvalues --- 0.35136 0.35329 0.35526 0.35894 0.35955 Eigenvalues --- 0.35992 0.36022 0.36034 0.36084 0.36179 Eigenvalues --- 0.36504 0.36575 0.36637 0.37341 0.38356 Eigenvalues --- 0.39233 0.41306 0.41933 0.42929 0.43212 Eigenvalues --- 0.43499 0.44250 0.46140 0.46472 0.47200 Eigenvalues --- 0.47266 0.47540 0.48007 0.48353 0.48635 Eigenvalues --- 0.48856 0.50051 0.51082 0.52332 0.52822 Eigenvalues --- 0.53079 0.53695 0.54955 0.56202 0.60955 Eigenvalues --- 0.64658 0.68365 1.29424 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 148 147 146 145 144 143 142 141 140 139 RFO step: Lambda=-3.47482344D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.44352 0.55648 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002560 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27545 -0.00000 0.00000 -0.00000 -0.00000 3.27545 R2 3.23734 -0.00000 -0.00000 -0.00000 -0.00000 3.23734 R3 2.56532 0.00000 0.00000 0.00000 0.00000 2.56532 R4 2.53478 -0.00000 -0.00000 -0.00000 -0.00000 2.53478 R5 2.65006 -0.00000 -0.00000 -0.00000 -0.00000 2.65006 R6 1.83392 0.00000 -0.00000 0.00000 0.00000 1.83392 R7 2.54775 -0.00000 -0.00000 -0.00000 -0.00000 2.54774 R8 2.54093 0.00000 0.00000 0.00000 0.00000 2.54093 R9 2.72097 -0.00000 -0.00000 -0.00000 -0.00000 2.72097 R10 2.49165 0.00000 0.00000 0.00000 0.00000 2.49165 R11 2.56303 0.00000 0.00000 -0.00000 0.00000 2.56303 R12 2.48691 -0.00000 -0.00000 -0.00000 -0.00000 2.48691 R13 2.45779 0.00000 -0.00000 0.00000 -0.00000 2.45779 R14 2.60049 -0.00000 0.00000 0.00000 0.00000 2.60049 R15 2.18994 0.00000 0.00000 0.00000 0.00000 2.18994 R16 2.03545 -0.00000 -0.00000 -0.00000 -0.00000 2.03545 R17 2.03596 0.00000 0.00000 -0.00000 -0.00000 2.03596 R18 2.92436 0.00000 0.00000 0.00000 0.00000 2.92436 R19 2.05397 0.00000 -0.00000 -0.00000 -0.00000 2.05397 R20 2.05527 -0.00000 -0.00000 0.00000 -0.00000 2.05527 R21 2.95011 -0.00000 -0.00000 -0.00000 -0.00000 2.95011 R22 2.86655 0.00000 0.00000 0.00000 0.00000 2.86655 R23 2.88940 0.00000 0.00000 0.00000 0.00000 2.88940 R24 2.83308 -0.00000 0.00000 -0.00000 0.00000 2.83308 R25 2.06002 0.00000 0.00000 -0.00000 0.00000 2.06002 R26 2.05621 0.00000 0.00000 0.00000 0.00000 2.05621 R27 2.05719 -0.00000 0.00000 -0.00000 -0.00000 2.05719 R28 2.05700 -0.00000 -0.00000 -0.00000 -0.00000 2.05700 R29 2.58350 0.00000 0.00000 0.00000 0.00000 2.58350 R30 2.03345 -0.00000 -0.00000 -0.00000 -0.00000 2.03345 R31 2.77062 0.00000 0.00000 0.00000 0.00000 2.77062 R32 2.69818 -0.00000 0.00000 -0.00000 -0.00000 2.69818 R33 2.64210 0.00000 0.00000 0.00000 0.00000 2.64210 R34 2.64100 -0.00000 -0.00000 0.00000 0.00000 2.64100 R35 2.61008 -0.00000 -0.00000 -0.00000 -0.00000 2.61008 R36 2.04280 -0.00000 -0.00000 -0.00000 -0.00000 2.04280 R37 2.64216 0.00000 0.00000 -0.00000 0.00000 2.64216 R38 2.04139 0.00000 0.00000 -0.00000 0.00000 2.04139 R39 2.63992 0.00000 -0.00000 -0.00000 -0.00000 2.63992 R40 2.61246 0.00000 0.00000 0.00000 0.00000 2.61246 R41 2.04150 0.00000 0.00000 -0.00000 0.00000 2.04150 R42 2.04052 -0.00000 -0.00000 0.00000 -0.00000 2.04052 R43 2.62831 0.00000 0.00000 0.00000 0.00000 2.62831 R44 2.62607 -0.00000 -0.00000 -0.00000 -0.00000 2.62607 R45 2.61276 -0.00000 -0.00000 0.00000 -0.00000 2.61276 R46 2.03734 0.00000 -0.00000 0.00000 0.00000 2.03734 R47 2.61238 0.00000 0.00000 0.00000 0.00000 2.61238 R48 2.62243 -0.00000 -0.00000 -0.00000 -0.00000 2.62243 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60803 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1.88178 A18 1.92858 0.00000 0.00000 -0.00000 0.00000 1.92858 A19 1.89594 0.00000 0.00000 -0.00000 0.00000 1.89594 A20 1.90001 -0.00000 -0.00000 -0.00000 -0.00000 1.90001 A21 1.91750 -0.00000 0.00000 0.00000 0.00000 1.91750 A22 1.92777 -0.00000 0.00000 0.00000 0.00000 1.92777 A23 1.86460 0.00000 -0.00000 0.00000 -0.00000 1.86460 A24 1.90196 0.00000 0.00000 -0.00000 0.00000 1.90196 A25 1.93874 -0.00000 -0.00000 -0.00000 -0.00000 1.93874 A26 1.91326 -0.00000 -0.00000 0.00000 -0.00000 1.91326 A27 1.93988 -0.00000 0.00000 -0.00000 0.00000 1.93988 A28 1.91813 0.00000 0.00000 -0.00000 0.00000 1.91813 A29 1.87935 0.00000 -0.00000 -0.00000 -0.00000 1.87935 A30 1.91655 0.00000 -0.00000 0.00000 -0.00000 1.91655 A31 1.91307 -0.00000 -0.00000 0.00000 -0.00000 1.91307 A32 1.89601 -0.00000 -0.00000 0.00000 -0.00000 1.89601 A33 1.91589 -0.00000 -0.00000 -0.00000 -0.00000 1.91589 A34 1.92905 0.00000 0.00000 0.00000 0.00000 1.92905 A35 1.92775 -0.00000 -0.00000 -0.00000 -0.00000 1.92775 A36 1.89987 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000161 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-2.001770D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901149 8.086285 6.690734 2 9 0 -1.728370 11.014380 3.034128 3 9 0 2.309236 9.219946 -0.088455 4 8 0 1.183025 8.321560 4.465791 5 7 0 1.082102 11.276534 4.991513 6 7 0 2.353299 11.065668 5.388071 7 7 0 2.189110 12.999839 4.228910 8 7 0 -0.473191 7.322537 6.508629 9 7 0 3.562758 4.012994 12.045125 10 6 0 2.973045 12.125790 4.907899 11 6 0 1.006464 12.426896 4.299481 12 6 0 0.044186 10.308588 5.234527 13 6 0 0.064049 9.132851 4.228538 14 6 0 -1.251568 8.307417 4.386443 15 6 0 -1.243534 7.077579 3.477986 16 6 0 -1.419508 7.883121 5.814510 17 6 0 -2.169788 7.365899 8.062214 18 6 0 -0.873569 7.026030 7.791394 19 6 0 2.812861 4.525973 11.325765 20 6 0 0.072006 6.389152 8.713280 21 6 0 -0.186727 6.321755 10.085615 22 6 0 0.705726 5.710490 10.944438 23 6 0 1.886740 5.156824 10.440906 24 6 0 2.159057 5.225004 9.072416 25 6 0 1.257278 5.835930 8.221094 26 6 0 0.181201 9.636755 2.802573 27 6 0 1.215631 9.197574 1.983112 28 6 0 1.303584 9.659260 0.682833 29 6 0 0.394441 10.553037 0.148338 30 6 0 -0.638784 11.002663 0.958324 31 6 0 -0.723226 10.538855 2.255419 32 1 0 4.028619 12.277118 5.059661 33 1 0 0.081379 12.794391 3.887265 34 1 0 1.035049 7.887699 5.321172 35 1 0 -2.084295 8.956772 4.115793 36 1 0 -2.728245 7.215778 8.969675 37 1 0 -1.085717 6.764854 10.490641 38 1 0 0.501054 5.664430 12.004128 39 1 0 3.072598 4.797666 8.685242 40 1 0 1.460721 5.884185 7.161733 41 1 0 1.945489 8.504568 2.369603 42 1 0 0.500682 10.889587 -0.871968 43 1 0 -1.373829 11.707988 0.599933 44 1 0 -0.910521 10.826673 5.195703 45 1 0 0.187954 9.910934 6.236566 46 1 0 -0.383980 6.452760 3.711919 47 1 0 -2.151514 6.493595 3.618075 48 1 0 -1.181184 7.376827 2.433268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829070 0.000000 3 F 8.625004 5.410432 0.000000 4 O 4.656845 4.216297 4.776672 0.000000 5 N 5.378785 3.434943 5.616180 3.003072 0.000000 6 N 6.179229 4.712081 5.779357 3.122542 1.348209 7 N 7.490950 4.551506 5.739482 4.791097 2.185591 8 N 2.551755 5.222771 7.406994 2.813234 4.511615 9 N 9.329700 12.578296 13.263010 9.037322 10.424305 10 C 7.348623 5.181656 5.817914 4.227505 2.074583 11 C 6.310978 3.328009 5.588893 4.112495 1.344604 12 C 3.966632 2.912362 5.886401 2.415820 1.439876 13 C 3.993759 2.859989 4.866710 1.402351 2.492777 14 C 2.842495 3.063290 5.791091 2.435926 3.824628 15 C 3.753256 3.991300 5.470960 2.900247 5.032948 16 C 1.733293 4.198893 7.108841 2.963857 4.295420 17 C 1.713126 6.227994 9.483277 5.008882 5.941133 18 C 2.539030 6.266515 8.776989 4.119176 5.452593 19 C 8.173692 11.466188 12.351981 8.007627 9.417450 20 C 3.976255 7.542338 9.512577 4.796846 6.225621 21 C 4.691147 8.609347 10.869270 6.120283 7.218701 22 C 6.062009 9.830010 11.688124 7.001313 8.158421 23 C 6.750512 10.111397 11.294021 6.797998 8.233723 24 C 6.282119 9.224418 9.995182 5.635804 7.377982 25 C 4.969770 7.914231 9.033647 4.504017 6.329380 26 C 5.198330 2.365994 3.613904 2.345141 2.879576 27 C 6.351736 3.615600 2.342618 2.632899 3.659287 28 C 7.499927 4.069114 1.341349 4.014318 4.607532 29 C 7.729731 3.612056 2.345132 4.923592 4.944964 30 C 6.817924 2.344418 3.600646 4.775942 4.393525 31 C 5.516382 1.357507 4.053282 3.665506 3.359998 32 H 8.261064 6.232193 6.229421 4.908822 3.112520 33 H 6.238684 2.677961 5.791921 4.642686 2.127134 34 H 4.172385 4.758486 5.715111 0.970468 3.405157 35 H 2.838190 2.351687 6.086713 3.346844 4.021722 36 H 2.445659 7.117574 10.556639 6.066775 6.843556 37 H 4.413759 8.606455 11.378508 6.623394 7.436069 38 H 6.758144 10.679569 12.733490 8.021967 9.000561 39 H 7.104839 9.676359 9.854797 5.813096 7.718902 40 H 4.908869 7.316169 8.025740 3.644999 5.825001 41 H 6.506692 4.498666 2.585754 2.238046 3.911987 42 H 8.753595 4.499093 2.583111 5.962552 5.904929 43 H 7.248952 2.555797 4.497688 5.740231 5.050121 44 H 3.702357 2.318732 6.393022 3.345339 2.052953 45 H 3.616376 3.891722 6.706950 2.579131 2.052930 46 H 4.228225 4.803662 5.417893 2.552693 5.201496 47 H 3.541165 4.577941 6.408560 3.896053 5.934569 48 H 4.646249 3.727229 4.683930 3.257783 5.184090 6 7 8 9 10 6 N 0.000000 7 N 2.260892 0.000000 8 N 4.822418 6.672085 0.000000 9 N 9.773401 11.989309 7.608860 0.000000 10 C 1.318526 1.356297 6.124550 10.821517 0.000000 11 C 2.202711 1.316015 5.755362 11.718507 2.080451 12 C 2.434902 3.585358 3.287479 9.919633 3.462243 13 C 3.212625 4.412423 2.960520 9.977622 4.228649 14 C 4.648254 5.820816 2.465670 10.013751 5.718325 15 C 5.700042 6.886224 3.136595 10.290189 6.731168 16 C 4.954243 6.458874 1.300605 8.866873 6.173873 17 C 6.426324 8.089221 2.300859 7.743878 7.684725 18 C 5.701518 7.599848 1.376120 6.844970 7.008462 19 C 8.845056 11.070719 6.467126 1.158867 9.948461 20 C 6.175040 8.263951 2.455389 5.378910 7.470340 21 C 7.143063 9.194694 3.725380 4.819616 8.395220 22 C 7.890858 10.021645 4.864663 3.500805 9.095967 23 C 7.788662 10.009656 5.071725 2.586678 8.964414 24 C 6.908362 9.160159 4.231002 3.503762 8.101026 25 C 6.047928 8.253934 2.852553 4.823023 7.313238 26 C 3.666688 4.168509 4.417996 11.335184 4.292096 27 C 4.046951 4.522001 5.181523 11.559974 4.496369 28 C 5.021868 4.951594 6.523580 12.887431 5.169338 29 C 5.617359 5.085149 7.186252 13.940730 5.637036 30 C 5.345951 4.762607 6.661579 13.763197 5.468626 31 C 4.422222 4.293344 5.338259 12.521776 4.818343 32 H 2.093362 2.143891 6.849356 10.830950 1.077111 33 H 3.225294 2.145101 6.092642 12.481331 3.138543 34 H 3.441183 5.353397 2.001062 8.161753 4.678465 35 H 5.075270 5.883976 3.315425 10.918079 6.020531 36 H 7.312430 8.950453 3.339673 7.700191 8.550495 37 H 7.507333 9.423843 4.067263 5.621163 8.739577 38 H 8.739358 10.821819 5.822283 3.478930 9.910418 39 H 7.118748 9.376305 4.866748 3.484937 8.244976 40 H 5.548904 7.730752 2.497082 5.636261 6.806212 41 H 3.979534 4.870711 4.937484 10.789140 4.540051 42 H 6.530795 5.772599 8.255028 14.950423 6.406843 43 H 6.101666 5.247178 7.413232 14.648387 6.134203 44 H 3.278208 3.907051 3.767493 10.646645 4.105195 45 H 2.596549 4.192450 2.685317 8.939483 3.798378 46 H 5.619706 7.053532 2.930197 9.537900 6.699497 47 H 6.658083 7.845084 3.443721 10.479573 7.723106 48 H 5.901777 6.797166 4.136758 11.234241 6.777467 11 12 13 14 15 11 C 0.000000 12 C 2.507492 0.000000 13 C 3.426939 1.547503 0.000000 14 C 4.698551 2.530397 1.561129 0.000000 15 C 5.861104 3.896547 2.548969 1.529006 0.000000 16 C 5.369036 2.891656 2.505609 1.499202 2.477742 17 C 7.061192 4.642943 4.775900 3.903956 4.685746 18 C 6.700548 4.260872 4.244028 3.657667 4.329552 19 C 10.726431 8.843494 8.896625 8.886681 9.195253 20 C 7.537188 5.240657 5.257458 4.914581 5.441772 21 C 8.495634 6.283408 6.501577 6.128401 6.734157 22 C 9.452831 7.360926 7.564895 7.319995 7.836865 23 C 9.557507 7.552620 7.597665 7.512106 7.872113 24 C 8.716457 6.711550 6.566847 6.564447 6.804947 25 C 7.673512 5.513243 5.313566 5.206448 5.503892 26 C 3.272107 2.526763 1.516911 2.515673 3.005900 27 C 3.979679 3.630198 2.524335 3.557450 3.574425 28 C 4.563796 4.767140 3.792832 4.698192 4.578839 29 C 4.595423 5.104092 4.332911 5.070867 5.084125 30 C 3.987307 4.385669 3.832032 4.403618 4.703265 31 C 3.276388 3.084967 2.547518 3.130451 3.707536 32 H 3.119893 4.447628 5.127865 6.640190 7.571823 33 H 1.077384 2.827669 3.677451 4.707320 5.882588 34 H 4.652846 2.617254 1.920180 2.505693 3.040652 35 H 4.650623 2.758515 2.158494 1.090113 2.155236 36 H 7.931868 5.585981 5.826703 4.937436 5.690529 37 H 8.646758 6.439059 6.792887 6.298273 7.021399 38 H 10.263916 8.222192 8.525299 8.251435 8.816783 39 H 9.039301 7.172795 6.907055 7.035370 7.137402 40 H 7.155830 5.029517 4.594362 4.575019 4.723047 41 H 4.471113 3.882941 2.718491 3.785193 3.665335 42 H 5.418766 6.151035 5.412202 6.114644 6.041175 43 H 4.457497 5.044655 4.676066 5.090824 5.453518 44 H 2.653066 1.086915 2.180419 2.667933 4.137288 45 H 3.279073 1.087603 2.157068 2.840149 4.205570 46 H 6.161889 4.167622 2.765956 2.155793 1.088097 47 H 6.755828 4.689157 3.499580 2.165697 1.088619 48 H 5.811347 4.236013 2.803073 2.164681 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.425410 0.000000 18 C 2.222775 1.367128 0.000000 19 C 7.717340 6.598693 5.686108 0.000000 20 C 3.586004 2.530526 1.466151 4.220048 0.000000 21 C 4.711682 3.019424 2.496238 3.709493 1.398137 22 C 5.962643 4.395018 3.763842 2.447143 2.416661 23 C 6.306149 5.195538 4.258303 1.427813 2.792236 24 C 5.521382 4.933846 3.752536 2.448201 2.416609 25 C 4.140993 3.756439 2.478202 3.711443 1.397559 26 C 3.835266 6.192557 5.728592 10.280591 6.745022 27 C 4.832324 7.195247 6.543432 10.566938 7.381753 28 C 6.074867 8.472254 7.887049 11.912202 8.757767 29 C 6.521071 8.908566 8.512576 12.927070 9.528911 30 C 5.824398 8.126209 7.909462 12.702173 9.051467 31 C 4.494981 6.773408 6.558168 11.442458 7.717279 32 H 7.039823 8.459057 7.685554 10.041034 7.979466 33 H 5.485208 7.208778 7.030515 11.452468 8.019826 34 H 2.503648 4.249302 3.238409 7.107529 3.831383 35 H 2.116673 4.255869 4.324773 9.777413 5.690272 36 H 3.480403 1.076056 2.205487 6.594700 2.930948 37 H 4.819559 2.726486 2.720139 4.572629 2.154179 38 H 6.850001 5.056390 4.635802 2.664716 3.396908 39 H 6.159558 5.870826 4.619178 2.667142 3.396641 40 H 3.755859 4.023300 2.673797 4.583905 2.142620 41 H 4.855594 7.116031 6.287208 9.838414 6.944578 42 H 7.578585 9.968319 9.584857 13.950859 10.597861 43 H 6.467110 8.670232 8.595819 13.570305 9.808510 44 H 3.050654 4.666861 4.602594 9.546731 5.747200 45 H 2.621849 3.920350 3.444850 7.860527 4.307030 46 H 2.745749 4.790407 4.148549 8.479561 5.022508 47 H 2.700174 4.528975 4.396956 9.376835 5.560221 48 H 3.427233 5.715111 5.378402 10.156588 6.479548 21 22 23 24 25 21 C 0.000000 22 C 1.381194 0.000000 23 C 2.404696 1.398172 0.000000 24 C 2.780672 2.419160 1.396987 0.000000 25 C 2.407824 2.781466 2.405197 1.382456 0.000000 26 C 8.010449 9.054318 9.017915 7.917474 6.705564 27 C 8.711343 9.629389 9.397464 8.181051 7.086240 28 C 10.088225 11.011393 10.762528 9.527831 8.452537 29 C 10.816237 11.836510 11.716785 10.542342 9.389621 30 C 10.267555 11.381445 11.422411 10.346388 9.112519 31 C 8.909754 10.042613 10.138066 9.111312 7.850425 32 H 8.859780 9.422995 9.178455 8.326450 7.691807 33 H 8.965848 10.018741 10.224577 9.407346 8.281605 34 H 5.161864 6.039025 5.864703 4.735522 3.559310 35 H 6.795796 8.059340 8.379485 7.516663 6.144856 36 H 2.916147 4.237657 5.263259 5.278206 4.283544 37 H 1.081002 2.127647 3.379902 3.861484 3.391662 38 H 2.141451 1.080256 2.149756 3.396617 3.861688 39 H 3.860971 3.396955 2.148863 1.080315 2.142152 40 H 3.384470 3.861224 3.385782 2.138434 1.079798 41 H 8.297461 9.103389 8.738237 7.465176 6.468014 42 H 11.891436 12.903199 12.758011 11.564103 10.430516 43 H 10.972642 12.136858 12.263516 11.238030 9.974261 44 H 6.688004 7.863558 8.214866 7.471941 6.225742 45 H 5.276151 6.330552 6.569925 5.821102 4.656980 46 H 6.378093 7.351718 7.219064 6.058824 4.838064 47 H 6.761581 7.902700 8.040240 7.066836 5.765428 48 H 7.788487 8.875648 8.857925 7.737301 6.466791 26 27 28 29 30 26 C 0.000000 27 C 1.390842 0.000000 28 C 2.398655 1.382612 0.000000 29 C 2.816027 2.424465 1.382412 0.000000 30 C 2.437074 2.783414 2.377692 1.387731 0.000000 31 C 1.389658 2.373258 2.711950 2.385199 1.380110 32 H 5.183493 5.182823 5.782355 6.348292 6.342701 33 H 3.340237 4.224858 4.646635 4.370498 3.508222 34 H 3.183017 3.590407 4.972396 5.854282 5.615973 35 H 2.705438 3.936474 4.874057 4.942965 4.030482 36 H 7.235963 8.264003 9.534045 9.935012 9.104290 37 H 8.304174 9.142888 10.501403 11.113256 10.441449 38 H 10.027477 10.649624 12.032225 12.824570 12.320947 39 H 8.147562 8.229585 9.529064 10.638400 10.582136 40 H 5.892473 6.152783 7.500136 8.492517 8.311981 41 H 2.140567 1.078112 2.142557 3.396468 3.861432 42 H 3.895370 3.394929 2.139103 1.079619 2.158967 43 H 3.399962 3.862728 3.372343 2.159775 1.079916 44 H 2.887011 4.182730 5.160534 5.220507 4.249728 45 H 3.444928 4.433607 5.670266 6.125476 5.453000 46 H 3.359191 3.616840 4.722804 5.487926 5.324362 47 H 3.998257 4.617604 5.529447 5.916083 5.449250 48 H 2.664536 3.043432 3.800999 4.218034 3.951752 31 32 33 34 35 31 C 0.000000 32 H 5.784926 0.000000 33 H 2.897888 4.150035 0.000000 34 H 4.418031 5.319478 5.200115 0.000000 35 H 2.795798 7.020207 4.412447 3.510863 0.000000 36 H 7.755268 9.303795 8.052690 5.284453 5.196720 37 H 9.066056 9.275615 9.017872 5.699285 6.814716 38 H 10.967962 10.217484 10.811842 7.063284 8.930250 39 H 9.418713 8.366661 9.793650 5.001688 8.048078 40 H 7.106862 7.202944 7.770179 2.753712 5.593360 41 H 3.357589 5.080155 4.917396 3.149792 4.415068 42 H 3.376613 7.039589 5.143384 6.903033 5.941014 43 H 2.128565 7.028480 3.755590 6.533559 4.520534 44 H 2.960268 5.149506 2.562770 3.526833 2.457739 45 H 4.132077 4.662042 3.720873 2.376761 3.251341 46 H 4.351167 7.430383 6.361100 2.581160 3.053565 47 H 4.501219 8.586114 6.690165 3.872757 2.513858 48 H 3.199965 7.619241 5.749623 3.675958 2.478452 36 37 38 39 40 36 H 0.000000 37 H 2.283543 0.000000 38 H 4.694992 2.453450 0.000000 39 H 6.291101 4.941749 4.287088 0.000000 40 H 4.752813 4.282704 4.941461 2.469767 0.000000 41 H 8.189367 8.841159 10.147751 7.409372 5.483240 42 H 10.990031 12.191759 13.895903 11.621812 9.513994 43 H 9.595154 11.060909 13.042064 11.528030 9.220009 44 H 5.530421 6.675736 8.660020 8.024404 5.823766 45 H 4.820578 5.442171 7.169072 6.361029 4.323260 46 H 5.807045 6.822090 8.376483 6.278631 3.953153 47 H 5.430818 6.960005 8.834563 7.472864 5.096776 48 H 6.718925 8.081145 9.867299 7.989613 5.618365 41 42 43 44 45 41 H 0.000000 42 H 4.275929 0.000000 43 H 4.940800 2.519933 0.000000 44 H 4.640669 6.229934 4.702390 0.000000 45 H 4.474393 7.182396 6.118840 1.768791 0.000000 46 H 3.382035 6.440503 6.187219 4.648653 4.319713 47 H 4.731610 6.820512 6.074856 4.775410 4.899777 48 H 3.324446 5.108105 4.707142 4.427837 4.770881 46 47 48 46 H 0.000000 47 H 1.770494 0.000000 48 H 1.767592 1.767883 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393424 0.0703519 0.0656439 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.7056580978 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.6658355465 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65150.chk" B after Tr= -0.000012 -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= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 2546 2477. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3166 439. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54787844 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 -0.000000277 0.000000527 -0.000000621 2 9 0.000000985 0.000001059 0.000000250 3 9 0.000001023 0.000000758 0.000000444 4 8 0.000000094 0.000000023 0.000000058 5 7 0.000000702 0.000000009 0.000000655 6 7 0.000000706 -0.000000526 0.000000925 7 7 0.000001157 -0.000000193 0.000001263 8 7 -0.000000447 -0.000000069 -0.000000326 9 7 -0.000002082 -0.000002308 -0.000000502 10 6 0.000001005 -0.000000548 0.000001234 11 6 0.000001168 0.000000146 0.000000968 12 6 0.000000410 0.000000080 0.000000375 13 6 0.000000352 0.000000378 0.000000089 14 6 0.000000119 0.000000617 -0.000000266 15 6 -0.000000041 0.000000826 -0.000000582 16 6 -0.000000288 0.000000406 -0.000000450 17 6 -0.000000565 0.000000011 -0.000000676 18 6 -0.000000742 -0.000000252 -0.000000418 19 6 -0.000001901 -0.000001907 -0.000000550 20 6 -0.000001027 -0.000000644 -0.000000596 21 6 -0.000001218 -0.000000913 -0.000000601 22 6 -0.000001499 -0.000001328 -0.000000575 23 6 -0.000001602 -0.000001492 -0.000000560 24 6 -0.000001388 -0.000001263 -0.000000472 25 6 -0.000001091 -0.000000865 -0.000000408 26 6 0.000000671 0.000000644 0.000000212 27 6 0.000000673 0.000000580 0.000000292 28 6 0.000000979 0.000000843 0.000000429 29 6 0.000001303 0.000001180 0.000000466 30 6 0.000001295 0.000001250 0.000000418 31 6 0.000001011 0.000000957 0.000000300 32 1 0.000001006 -0.000000819 0.000001405 33 1 0.000001349 0.000000383 0.000000953 34 1 -0.000000134 -0.000000152 -0.000000018 35 1 0.000000309 0.000000903 -0.000000266 36 1 -0.000000862 -0.000000030 -0.000000753 37 1 -0.000001201 -0.000000774 -0.000000603 38 1 -0.000001693 -0.000001507 -0.000000625 39 1 -0.000001423 -0.000001405 -0.000000425 40 1 -0.000000909 -0.000000671 -0.000000425 41 1 0.000000462 0.000000299 0.000000233 42 1 0.000001538 0.000001386 0.000000560 43 1 0.000001520 0.000001516 0.000000457 44 1 0.000000641 0.000000359 0.000000335 45 1 0.000000233 -0.000000131 0.000000283 46 1 -0.000000255 0.000000577 -0.000000576 47 1 -0.000000232 0.000001022 -0.000000830 48 1 0.000000169 0.000001058 -0.000000481 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002308 RMS 0.000000859 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000097 RMS 0.000000021 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= 5.91D-12 DEPred=-2.00D-11 R=-2.95D-01 Trust test=-2.95D-01 RLast= 7.41D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 ITU= -1 -1 0 -1 -1 -1 -1 0 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 0 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 Eigenvalues --- 0.00173 0.00196 0.00310 0.00371 0.00691 Eigenvalues --- 0.00860 0.01142 0.01376 0.01700 0.01776 Eigenvalues --- 0.01839 0.01878 0.01945 0.02113 0.02127 Eigenvalues --- 0.02183 0.02194 0.02222 0.02231 0.02237 Eigenvalues --- 0.02247 0.02257 0.02267 0.02281 0.02296 Eigenvalues --- 0.02310 0.02319 0.02320 0.02335 0.02404 Eigenvalues --- 0.02503 0.02589 0.02658 0.03770 0.04565 Eigenvalues --- 0.04861 0.05001 0.05392 0.05463 0.05590 Eigenvalues --- 0.05706 0.06019 0.06601 0.06758 0.07133 Eigenvalues --- 0.07617 0.08081 0.08322 0.09526 0.12798 Eigenvalues --- 0.15292 0.15551 0.15887 0.15922 0.15996 Eigenvalues --- 0.16001 0.16001 0.16003 0.16006 0.16021 Eigenvalues --- 0.16031 0.16130 0.16233 0.16700 0.17182 Eigenvalues --- 0.19021 0.19625 0.20968 0.22059 0.22245 Eigenvalues --- 0.22712 0.23006 0.23139 0.23777 0.24111 Eigenvalues --- 0.24488 0.24647 0.24897 0.25001 0.25008 Eigenvalues --- 0.25607 0.25786 0.26023 0.26425 0.27438 Eigenvalues --- 0.29720 0.29863 0.30634 0.30965 0.32535 Eigenvalues --- 0.33769 0.34294 0.34803 0.34988 0.35047 Eigenvalues --- 0.35136 0.35329 0.35526 0.35894 0.35955 Eigenvalues --- 0.35992 0.36022 0.36034 0.36084 0.36179 Eigenvalues --- 0.36504 0.36575 0.36637 0.37341 0.38356 Eigenvalues --- 0.39233 0.41306 0.41933 0.42929 0.43212 Eigenvalues --- 0.43499 0.44250 0.46140 0.46472 0.47200 Eigenvalues --- 0.47266 0.47540 0.48007 0.48353 0.48635 Eigenvalues --- 0.48856 0.50051 0.51082 0.52332 0.52822 Eigenvalues --- 0.53079 0.53695 0.54955 0.56202 0.60955 Eigenvalues --- 0.64658 0.68365 1.29424 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 149 148 147 146 145 144 143 142 141 140 RFO step: Lambda=-6.14146932D-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= 1.72891031D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002094 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27545 -0.00000 0.00000 -0.00000 -0.00000 3.27545 R2 3.23734 0.00000 0.00000 0.00000 0.00000 3.23734 R3 2.56532 -0.00000 0.00000 -0.00000 -0.00000 2.56532 R4 2.53478 0.00000 0.00000 0.00000 0.00000 2.53478 R5 2.65006 -0.00000 0.00000 0.00000 0.00000 2.65006 R6 1.83392 0.00000 0.00000 0.00000 0.00000 1.83392 R7 2.54774 0.00000 0.00000 0.00000 0.00000 2.54775 R8 2.54093 -0.00000 0.00000 -0.00000 -0.00000 2.54093 R9 2.72097 0.00000 0.00000 0.00000 0.00000 2.72097 R10 2.49165 0.00000 0.00000 0.00000 0.00000 2.49165 R11 2.56303 0.00000 0.00000 0.00000 0.00000 2.56303 R12 2.48691 -0.00000 0.00000 -0.00000 -0.00000 2.48691 R13 2.45779 0.00000 0.00000 0.00000 0.00000 2.45779 R14 2.60049 -0.00000 0.00000 -0.00000 -0.00000 2.60049 R15 2.18994 0.00000 0.00000 0.00000 0.00000 2.18994 R16 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R17 2.03596 -0.00000 0.00000 -0.00000 -0.00000 2.03596 R18 2.92436 -0.00000 0.00000 -0.00000 -0.00000 2.92436 R19 2.05397 -0.00000 0.00000 -0.00000 -0.00000 2.05397 R20 2.05527 -0.00000 0.00000 0.00000 0.00000 2.05527 R21 2.95011 0.00000 0.00000 0.00000 0.00000 2.95011 R22 2.86655 -0.00000 0.00000 -0.00000 -0.00000 2.86655 R23 2.88940 0.00000 0.00000 -0.00000 -0.00000 2.88940 R24 2.83308 -0.00000 0.00000 -0.00000 -0.00000 2.83308 R25 2.06002 0.00000 0.00000 -0.00000 -0.00000 2.06002 R26 2.05621 -0.00000 0.00000 -0.00000 -0.00000 2.05621 R27 2.05719 0.00000 0.00000 0.00000 0.00000 2.05719 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58350 -0.00000 0.00000 -0.00000 -0.00000 2.58350 R30 2.03345 0.00000 0.00000 0.00000 0.00000 2.03345 R31 2.77062 -0.00000 0.00000 -0.00000 -0.00000 2.77062 R32 2.69818 0.00000 0.00000 0.00000 0.00000 2.69818 R33 2.64210 -0.00000 0.00000 -0.00000 -0.00000 2.64210 R34 2.64100 -0.00000 0.00000 -0.00000 -0.00000 2.64100 R35 2.61008 -0.00000 0.00000 0.00000 0.00000 2.61008 R36 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 R37 2.64216 -0.00000 0.00000 -0.00000 -0.00000 2.64216 R38 2.04139 -0.00000 0.00000 -0.00000 -0.00000 2.04139 R39 2.63992 -0.00000 0.00000 0.00000 0.00000 2.63992 R40 2.61246 -0.00000 0.00000 -0.00000 -0.00000 2.61246 R41 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R42 2.04052 -0.00000 0.00000 0.00000 0.00000 2.04052 R43 2.62831 -0.00000 0.00000 -0.00000 -0.00000 2.62831 R44 2.62607 -0.00000 0.00000 -0.00000 -0.00000 2.62607 R45 2.61276 -0.00000 0.00000 -0.00000 -0.00000 2.61276 R46 2.03734 -0.00000 0.00000 -0.00000 -0.00000 2.03734 R47 2.61238 -0.00000 0.00000 -0.00000 -0.00000 2.61238 R48 2.62243 -0.00000 0.00000 0.00000 0.00000 2.62243 R49 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60803 -0.00000 0.00000 -0.00000 -0.00000 2.60803 R51 2.04075 -0.00000 0.00000 0.00000 0.00000 2.04075 A1 1.56128 -0.00000 0.00000 0.00000 0.00000 1.56128 A2 1.86094 0.00000 0.00000 0.00000 0.00000 1.86094 A3 1.91584 0.00000 0.00000 0.00000 0.00000 1.91584 A4 2.12337 0.00000 0.00000 -0.00000 -0.00000 2.12337 A5 2.24138 -0.00000 0.00000 -0.00000 -0.00000 2.24138 A6 1.78269 -0.00000 0.00000 -0.00000 -0.00000 1.78269 A7 1.78443 0.00000 0.00000 0.00000 0.00000 1.78443 A8 1.95915 0.00000 0.00000 -0.00000 -0.00000 1.95915 A9 2.01394 -0.00000 0.00000 -0.00000 -0.00000 2.01394 A10 2.12032 0.00000 0.00000 -0.00000 -0.00000 2.12032 A11 2.14890 0.00000 0.00000 0.00000 0.00000 2.14890 A12 1.92785 0.00000 0.00000 -0.00000 -0.00000 1.92785 A13 2.13772 -0.00000 0.00000 0.00000 0.00000 2.13772 A14 2.21756 0.00000 0.00000 -0.00000 -0.00000 2.21756 A15 1.97336 0.00000 0.00000 0.00000 0.00000 1.97336 A16 1.88252 -0.00000 0.00000 -0.00000 -0.00000 1.88252 A17 1.88178 -0.00000 0.00000 -0.00000 -0.00000 1.88178 A18 1.92858 -0.00000 0.00000 -0.00000 -0.00000 1.92858 A19 1.89594 -0.00000 0.00000 -0.00000 -0.00000 1.89594 A20 1.90001 0.00000 0.00000 0.00000 0.00000 1.90001 A21 1.91750 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0.00000 -0.00000 -0.00000 -0.00302 D121 3.11986 -0.00000 0.00000 -0.00000 -0.00000 3.11986 D122 0.00151 -0.00000 0.00000 -0.00000 -0.00000 0.00151 D123 -0.01739 -0.00000 0.00000 -0.00000 -0.00000 -0.01739 D124 -3.13574 -0.00000 0.00000 -0.00000 -0.00000 -3.13574 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000133 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-3.816023D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901142 8.086295 6.690736 2 9 0 -1.728375 11.014373 3.034125 3 9 0 2.309245 9.219956 -0.088450 4 8 0 1.183029 8.321566 4.465793 5 7 0 1.082092 11.276541 4.991514 6 7 0 2.353290 11.065680 5.388074 7 7 0 2.189092 12.999850 4.228911 8 7 0 -0.473189 7.322531 6.508626 9 7 0 3.562748 4.012974 12.045123 10 6 0 2.973031 12.125805 4.907901 11 6 0 1.006449 12.426902 4.299482 12 6 0 0.044181 10.308589 5.234527 13 6 0 0.064051 9.132852 4.228538 14 6 0 -1.251563 8.307412 4.386441 15 6 0 -1.243521 7.077573 3.477986 16 6 0 -1.419505 7.883119 5.814508 17 6 0 -2.169782 7.365910 8.062216 18 6 0 -0.873565 7.026032 7.791394 19 6 0 2.812854 4.525957 11.325763 20 6 0 0.072007 6.389151 8.713279 21 6 0 -0.186709 6.321787 10.085619 22 6 0 0.705741 5.710516 10.944442 23 6 0 1.886735 5.156813 10.440904 24 6 0 2.159037 5.224962 9.072409 25 6 0 1.257261 5.835894 8.221088 26 6 0 0.181203 9.636756 2.802573 27 6 0 1.215637 9.197579 1.983114 28 6 0 1.303590 9.659266 0.682835 29 6 0 0.394444 10.553039 0.148338 30 6 0 -0.638784 11.002660 0.958323 31 6 0 -0.723227 10.538852 2.255418 32 1 0 4.028605 12.277139 5.059665 33 1 0 0.081363 12.794392 3.887265 34 1 0 1.035053 7.887702 5.321173 35 1 0 -2.084292 8.956763 4.115788 36 1 0 -2.728237 7.215793 8.969679 37 1 0 -1.085683 6.764915 10.490648 38 1 0 0.501082 5.664481 12.004135 39 1 0 3.072563 4.797595 8.685231 40 1 0 1.460691 5.884124 7.161723 41 1 0 1.945498 8.504578 2.369607 42 1 0 0.500686 10.889589 -0.871967 43 1 0 -1.373832 11.707982 0.599930 44 1 0 -0.910529 10.826669 5.195702 45 1 0 0.187950 9.910935 6.236566 46 1 0 -0.383967 6.452756 3.711925 47 1 0 -2.151500 6.493586 3.618072 48 1 0 -1.181166 7.376819 2.433268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829061 0.000000 3 F 8.625004 5.410432 0.000000 4 O 4.656842 4.216297 4.776673 0.000000 5 N 5.378770 3.434942 5.616180 3.003073 0.000000 6 N 6.179217 4.712080 5.779356 3.122543 1.348209 7 N 7.490934 4.551503 5.739481 4.791098 2.185591 8 N 2.551755 5.222772 7.406995 2.813235 4.511620 9 N 9.329699 12.578301 13.263013 9.037326 10.424320 10 C 7.348609 5.181654 5.817912 4.227506 2.074583 11 C 6.310961 3.328007 5.588893 4.112496 1.344604 12 C 3.966619 2.912362 5.886401 2.415820 1.439876 13 C 3.993754 2.859988 4.866710 1.402351 2.492778 14 C 2.842495 3.063290 5.791091 2.435926 3.824628 15 C 3.753264 3.991302 5.470962 2.900246 5.032948 16 C 1.733293 4.198891 7.108842 2.963857 4.295418 17 C 1.713126 6.227987 9.483276 5.008880 5.941121 18 C 2.539030 6.266512 8.776989 4.119175 5.452590 19 C 8.173691 11.466192 12.351984 8.007631 9.417464 20 C 3.976254 7.542337 9.512578 4.796846 6.225624 21 C 4.691147 8.609336 10.869262 6.120272 7.218680 22 C 6.062008 9.830002 11.688118 7.001305 8.158408 23 C 6.750511 10.111400 11.294023 6.798001 8.233734 24 C 6.282117 9.224430 9.995193 5.635819 7.378016 25 C 4.969768 7.914244 9.033658 4.504033 6.329413 26 C 5.198326 2.365994 3.613904 2.345141 2.879576 27 C 6.351734 3.615600 2.342618 2.632900 3.659288 28 C 7.499925 4.069113 1.341349 4.014318 4.607532 29 C 7.729727 3.612056 2.345132 4.923592 4.944964 30 C 6.817918 2.344418 3.600646 4.775942 4.393524 31 C 5.516375 1.357507 4.053282 3.665506 3.359997 32 H 8.261050 6.232191 6.229418 4.908823 3.112520 33 H 6.238667 2.677959 5.791922 4.642687 2.127133 34 H 4.172382 4.758486 5.715111 0.970468 3.405160 35 H 2.838189 2.351687 6.086712 3.346844 4.021722 36 H 2.445660 7.117566 10.556638 6.066772 6.843543 37 H 4.413759 8.606433 11.378492 6.623375 7.436026 38 H 6.758145 10.679555 12.733478 8.021954 9.000535 39 H 7.104837 9.676380 9.854817 5.813120 7.718954 40 H 4.908866 7.316191 8.025761 3.645031 5.825058 41 H 6.506691 4.498666 2.585754 2.238046 3.911988 42 H 8.753592 4.499093 2.583111 5.962552 5.904928 43 H 7.248945 2.555797 4.497688 5.740231 5.050120 44 H 3.702339 2.318733 6.393023 3.345339 2.052953 45 H 3.616362 3.891723 6.706950 2.579130 2.052930 46 H 4.228231 4.803664 5.417900 2.552694 5.201497 47 H 3.541179 4.577940 6.408560 3.896053 5.934569 48 H 4.646257 3.727232 4.683928 3.257779 5.184090 6 7 8 9 10 6 N 0.000000 7 N 2.260892 0.000000 8 N 4.822425 6.672090 0.000000 9 N 9.773421 11.989330 7.608860 0.000000 10 C 1.318526 1.356297 6.124557 10.821540 0.000000 11 C 2.202711 1.316014 5.755366 11.718523 2.080451 12 C 2.434902 3.585358 3.287482 9.919642 3.462243 13 C 3.212625 4.412422 2.960522 9.977627 4.228649 14 C 4.648255 5.820816 2.465670 10.013751 5.718325 15 C 5.700042 6.886224 3.136590 10.290181 6.731168 16 C 4.954243 6.458872 1.300605 8.866872 6.173872 17 C 6.426314 8.089208 2.300859 7.743876 7.684714 18 C 5.701517 7.599845 1.376120 6.844969 7.008460 19 C 8.845073 11.070738 6.467125 1.158867 9.948482 20 C 6.175044 8.263955 2.455389 5.378909 7.470345 21 C 7.143042 9.194671 3.725377 4.819616 8.395198 22 C 7.890844 10.021630 4.864661 3.500805 9.095953 23 C 7.788676 10.009670 5.071724 2.586678 8.964430 24 C 6.908404 9.160199 4.231003 3.503762 8.101071 25 C 6.047968 8.253972 2.852555 4.823023 7.313280 26 C 3.666688 4.168508 4.417997 11.335189 4.292095 27 C 4.046950 4.522000 5.181524 11.559978 4.496368 28 C 5.021866 4.951592 6.523581 12.887435 5.169336 29 C 5.617358 5.085147 7.186253 13.940735 5.637033 30 C 5.345949 4.762604 6.661579 13.763202 5.468623 31 C 4.422221 4.293342 5.338260 12.521780 4.818341 32 H 2.093362 2.143891 6.849363 10.830977 1.077111 33 H 3.225294 2.145101 6.092645 12.481345 3.138543 34 H 3.441187 5.353401 2.001064 8.161756 4.678469 35 H 5.075271 5.883975 3.315425 10.918080 6.020531 36 H 7.312417 8.950437 3.339673 7.700188 8.550481 37 H 7.507288 9.423795 4.067258 5.621164 8.739529 38 H 8.739330 10.821789 5.822280 3.478930 9.910387 39 H 7.118812 9.376369 4.866751 3.484936 8.245046 40 H 5.548972 7.730815 2.497086 5.636261 6.806282 41 H 3.979533 4.870711 4.937485 10.789143 4.540050 42 H 6.530794 5.772597 8.255028 14.950427 6.406841 43 H 6.101664 5.247175 7.413233 14.648392 6.134200 44 H 3.278208 3.907051 3.767494 10.646652 4.105195 45 H 2.596550 4.192450 2.685322 8.939493 3.798378 46 H 5.619708 7.053534 2.930189 9.537887 6.699499 47 H 6.658084 7.845083 3.443717 10.479564 7.723107 48 H 5.901775 6.797165 4.136753 11.234230 6.777465 11 12 13 14 15 11 C 0.000000 12 C 2.507492 0.000000 13 C 3.426939 1.547503 0.000000 14 C 4.698550 2.530397 1.561129 0.000000 15 C 5.861104 3.896547 2.548969 1.529006 0.000000 16 C 5.369034 2.891654 2.505608 1.499202 2.477743 17 C 7.061179 4.642932 4.775896 3.903956 4.685751 18 C 6.700544 4.260869 4.244026 3.657667 4.329551 19 C 10.726446 8.843502 8.896629 8.886680 9.195244 20 C 7.537190 5.240658 5.257458 4.914580 5.441768 21 C 8.495613 6.283390 6.501566 6.128397 6.734157 22 C 9.452817 7.360915 7.564887 7.319992 7.836863 23 C 9.557518 7.552626 7.597668 7.512105 7.872106 24 C 8.716491 6.711573 6.566860 6.564449 6.804934 25 C 7.673545 5.513267 5.313581 5.206450 5.503879 26 C 3.272106 2.526763 1.516911 2.515673 3.005901 27 C 3.979679 3.630198 2.524335 3.557450 3.574427 28 C 4.563796 4.767140 3.792832 4.698192 4.578841 29 C 4.595422 5.104092 4.332911 5.070867 5.084127 30 C 3.987305 4.385669 3.832032 4.403618 4.703267 31 C 3.276386 3.084968 2.547517 3.130451 3.707537 32 H 3.119893 4.447628 5.127865 6.640191 7.571823 33 H 1.077384 2.827669 3.677450 4.707319 5.882588 34 H 4.652849 2.617256 1.920181 2.505692 3.040649 35 H 4.650622 2.758515 2.158494 1.090113 2.155236 36 H 7.931852 5.585969 5.826698 4.937436 5.690534 37 H 8.646713 6.439024 6.792867 6.298267 7.021403 38 H 10.263888 8.222170 8.525286 8.251431 8.816784 39 H 9.039355 7.172831 6.907077 7.035373 7.137386 40 H 7.155885 5.029560 4.594389 4.575023 4.723029 41 H 4.471114 3.882941 2.718491 3.785194 3.665336 42 H 5.418765 6.151035 5.412202 6.114644 6.041177 43 H 4.457495 5.044655 4.676066 5.090824 5.453520 44 H 2.653066 1.086915 2.180419 2.667932 4.137288 45 H 3.279073 1.087603 2.157068 2.840149 4.205569 46 H 6.161891 4.167622 2.765958 2.155793 1.088097 47 H 6.755827 4.689156 3.499580 2.165697 1.088619 48 H 5.811347 4.236012 2.803072 2.164681 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.425410 0.000000 18 C 2.222774 1.367128 0.000000 19 C 7.717339 6.598691 5.686108 0.000000 20 C 3.586004 2.530526 1.466151 4.220047 0.000000 21 C 4.711680 3.019425 2.496237 3.709493 1.398137 22 C 5.962642 4.395018 3.763841 2.447143 2.416661 23 C 6.306148 5.195536 4.258303 1.427813 2.792236 24 C 5.521383 4.933844 3.752536 2.448201 2.416609 25 C 4.140994 3.756436 2.478202 3.711443 1.397559 26 C 3.835266 6.192553 5.728591 10.280594 6.745022 27 C 4.832324 7.195245 6.543432 10.566941 7.381754 28 C 6.074867 8.472252 7.887048 11.912206 8.757767 29 C 6.521071 8.908564 8.512575 12.927074 9.528911 30 C 5.824397 8.126205 7.909460 12.702177 9.051467 31 C 4.494980 6.773403 6.558166 11.442462 7.717279 32 H 7.039822 8.459047 7.685553 10.041058 7.979472 33 H 5.485205 7.208764 7.030511 11.452480 8.019827 34 H 2.503648 4.249300 3.238409 7.107532 3.831384 35 H 2.116673 4.255869 4.324773 9.777414 5.690272 36 H 3.480404 1.076056 2.205487 6.594697 2.930946 37 H 4.819554 2.726490 2.720138 4.572629 2.154179 38 H 6.849999 5.056392 4.635802 2.664716 3.396907 39 H 6.159560 5.870823 4.619177 2.667141 3.396641 40 H 3.755861 4.023295 2.673797 4.583905 2.142620 41 H 4.855595 7.116030 6.287208 9.838417 6.944579 42 H 7.578585 9.968317 9.584856 13.950862 10.597862 43 H 6.467108 8.670227 8.595817 13.570309 9.808509 44 H 3.050650 4.666848 4.602589 9.546737 5.747199 45 H 2.621848 3.920338 3.444847 7.860536 4.307031 46 H 2.745748 4.790409 4.148545 8.479549 5.022500 47 H 2.700176 4.528985 4.396958 9.376827 5.560219 48 H 3.427234 5.715115 5.378400 10.156578 6.479543 21 22 23 24 25 21 C 0.000000 22 C 1.381194 0.000000 23 C 2.404696 1.398172 0.000000 24 C 2.780672 2.419161 1.396987 0.000000 25 C 2.407824 2.781466 2.405197 1.382456 0.000000 26 C 8.010439 9.054310 9.017918 7.917487 6.705577 27 C 8.711334 9.629382 9.397467 8.181063 7.086253 28 C 10.088216 11.011386 10.762530 9.527843 8.452549 29 C 10.816228 11.836502 11.716787 10.542354 9.389633 30 C 10.267545 11.381437 11.422414 10.346400 9.112531 31 C 8.909744 10.042605 10.138068 9.111325 7.850437 32 H 8.859757 9.422980 9.178474 8.326500 7.691852 33 H 8.965828 10.018727 10.224586 9.407375 8.281634 34 H 5.161854 6.039018 5.864705 4.735535 3.559326 35 H 6.795793 8.059338 8.379486 7.516666 6.144859 36 H 2.916150 4.237658 5.263256 5.278200 4.283538 37 H 1.081002 2.127648 3.379902 3.861484 3.391662 38 H 2.141451 1.080256 2.149756 3.396617 3.861688 39 H 3.860971 3.396955 2.148863 1.080315 2.142152 40 H 3.384470 3.861224 3.385783 2.138434 1.079798 41 H 8.297453 9.103383 8.738239 7.465188 6.468027 42 H 11.891426 12.903192 12.758014 11.564115 10.430527 43 H 10.972632 12.136850 12.263518 11.238042 9.974272 44 H 6.687986 7.863546 8.214870 7.471961 6.225762 45 H 5.276131 6.330539 6.569932 5.821128 4.657007 46 H 6.378090 7.351713 7.219053 6.058807 4.838047 47 H 6.761589 7.902704 8.040234 7.066819 5.765411 48 H 7.788486 8.875645 8.857917 7.737289 6.466780 26 27 28 29 30 26 C 0.000000 27 C 1.390842 0.000000 28 C 2.398655 1.382612 0.000000 29 C 2.816027 2.424465 1.382412 0.000000 30 C 2.437074 2.783414 2.377692 1.387731 0.000000 31 C 1.389658 2.373258 2.711950 2.385199 1.380110 32 H 5.183491 5.182822 5.782353 6.348289 6.342698 33 H 3.340238 4.224858 4.646636 4.370498 3.508221 34 H 3.183017 3.590407 4.972396 5.854282 5.615973 35 H 2.705437 3.936473 4.874056 4.942963 4.030480 36 H 7.235959 8.264001 9.534043 9.935009 9.104285 37 H 8.304154 9.142870 10.501385 11.113237 10.441429 38 H 10.027464 10.649612 12.032213 12.824558 12.320934 39 H 8.147583 8.229606 9.529085 10.638421 10.582157 40 H 5.892498 6.152807 7.500158 8.492539 8.312002 41 H 2.140567 1.078112 2.142557 3.396468 3.861432 42 H 3.895370 3.394929 2.139103 1.079619 2.158967 43 H 3.399962 3.862728 3.372343 2.159775 1.079916 44 H 2.887012 4.182730 5.160535 5.220509 4.249729 45 H 3.444928 4.433607 5.670266 6.125476 5.453000 46 H 3.359196 3.616846 4.722811 5.487932 5.324367 47 H 3.998257 4.617605 5.529447 5.916083 5.449250 48 H 2.664536 3.043430 3.800998 4.218035 3.951754 31 32 33 34 35 31 C 0.000000 32 H 5.784924 0.000000 33 H 2.897887 4.150035 0.000000 34 H 4.418031 5.319483 5.200118 0.000000 35 H 2.795797 7.020207 4.412446 3.510863 0.000000 36 H 7.755262 9.303781 8.052674 5.284450 5.196721 37 H 9.066035 9.275566 9.017830 5.699267 6.814709 38 H 10.967949 10.217452 10.811816 7.063272 8.930246 39 H 9.418734 8.366739 9.793698 5.001709 8.048083 40 H 7.106885 7.203018 7.770227 2.753746 5.593365 41 H 3.357589 5.080154 4.917397 3.149792 4.415068 42 H 3.376613 7.039586 5.143384 6.903033 5.941012 43 H 2.128565 7.028477 3.755589 6.533559 4.520532 44 H 2.960269 5.149506 2.562770 3.526834 2.457739 45 H 4.132077 4.662043 3.720874 2.376762 3.251343 46 H 4.351171 7.430386 6.361102 2.581156 3.053565 47 H 4.501218 8.586115 6.690164 3.872755 2.513857 48 H 3.199967 7.619239 5.749624 3.675952 2.478454 36 37 38 39 40 36 H 0.000000 37 H 2.283554 0.000000 38 H 4.694996 2.453451 0.000000 39 H 6.291094 4.941749 4.287088 0.000000 40 H 4.752805 4.282704 4.941461 2.469768 0.000000 41 H 8.189366 8.841142 10.147739 7.409393 5.483265 42 H 10.990029 12.191740 13.895890 11.621832 9.514015 43 H 9.595149 11.060888 13.042051 11.528051 9.220031 44 H 5.530406 6.675700 8.659999 8.024435 5.823802 45 H 4.820565 5.442132 7.169049 6.361069 4.323307 46 H 5.807048 6.822092 8.376481 6.278609 3.953127 47 H 5.430830 6.960021 8.834572 7.472839 5.096747 48 H 6.718931 8.081146 9.867297 7.989597 5.618348 41 42 43 44 45 41 H 0.000000 42 H 4.275929 0.000000 43 H 4.940800 2.519933 0.000000 44 H 4.640669 6.229936 4.702391 0.000000 45 H 4.474392 7.182396 6.118840 1.768791 0.000000 46 H 3.382040 6.440510 6.187224 4.648653 4.319711 47 H 4.731611 6.820512 6.074855 4.775409 4.899777 48 H 3.324442 5.108107 4.707145 4.427838 4.770880 46 47 48 46 H 0.000000 47 H 1.770494 0.000000 48 H 1.767592 1.767883 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393427 0.0703518 0.0656439 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.7057164507 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.6658938967 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65150.chk" B after Tr= 0.000010 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= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2388 617. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3141 1777. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54787844 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 -0.000000309 0.000000522 -0.000000570 2 9 0.000000969 0.000001062 0.000000254 3 9 0.000000976 0.000000774 0.000000481 4 8 0.000000090 0.000000047 0.000000078 5 7 0.000000843 -0.000000269 0.000000796 6 7 0.000000492 -0.000000398 0.000000832 7 7 0.000001417 -0.000000132 0.000001339 8 7 -0.000000440 -0.000000011 -0.000000466 9 7 -0.000002149 -0.000002277 -0.000000567 10 6 0.000000946 -0.000000530 0.000001165 11 6 0.000001198 0.000000102 0.000000987 12 6 0.000000515 0.000000222 0.000000378 13 6 0.000000357 0.000000211 0.000000102 14 6 0.000000071 0.000000650 -0.000000277 15 6 -0.000000064 0.000000826 -0.000000588 16 6 -0.000000144 0.000000318 -0.000000345 17 6 -0.000000782 0.000000034 -0.000000618 18 6 -0.000000703 -0.000000180 -0.000000615 19 6 -0.000001822 -0.000001914 -0.000000475 20 6 -0.000000998 -0.000000694 -0.000000474 21 6 -0.000001268 -0.000000925 -0.000000524 22 6 -0.000001576 -0.000001321 -0.000000573 23 6 -0.000001548 -0.000001553 -0.000000516 24 6 -0.000001312 -0.000001276 -0.000000445 25 6 -0.000001077 -0.000000811 -0.000000531 26 6 0.000000649 0.000000655 0.000000263 27 6 0.000000701 0.000000566 0.000000270 28 6 0.000001085 0.000000795 0.000000368 29 6 0.000001273 0.000001196 0.000000472 30 6 0.000001287 0.000001273 0.000000385 31 6 0.000000986 0.000000989 0.000000307 32 1 0.000000960 -0.000000824 0.000001392 33 1 0.000001216 0.000000425 0.000000894 34 1 -0.000000136 -0.000000145 -0.000000035 35 1 0.000000314 0.000000911 -0.000000274 36 1 -0.000000866 -0.000000017 -0.000000772 37 1 -0.000001185 -0.000000813 -0.000000615 38 1 -0.000001703 -0.000001525 -0.000000612 39 1 -0.000001390 -0.000001396 -0.000000440 40 1 -0.000000901 -0.000000653 -0.000000415 41 1 0.000000465 0.000000288 0.000000237 42 1 0.000001540 0.000001388 0.000000552 43 1 0.000001526 0.000001516 0.000000457 44 1 0.000000584 0.000000377 0.000000337 45 1 0.000000217 -0.000000151 0.000000290 46 1 -0.000000241 0.000000576 -0.000000568 47 1 -0.000000214 0.000001028 -0.000000831 48 1 0.000000155 0.000001065 -0.000000487 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002277 RMS 0.000000860 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 0.000000032 Search for a local minimum. Step number 150 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 150 DE= -4.18D-11 DEPred=-3.82D-12 R= 1.10D+01 Trust test= 1.10D+01 RLast= 5.92D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 0 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 0 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 Eigenvalues --- 0.00173 0.00196 0.00310 0.00371 0.00691 Eigenvalues --- 0.00860 0.01142 0.01376 0.01700 0.01776 Eigenvalues --- 0.01839 0.01878 0.01945 0.02113 0.02127 Eigenvalues --- 0.02183 0.02194 0.02222 0.02231 0.02237 Eigenvalues --- 0.02247 0.02257 0.02267 0.02281 0.02296 Eigenvalues --- 0.02310 0.02319 0.02320 0.02335 0.02404 Eigenvalues --- 0.02503 0.02589 0.02658 0.03770 0.04565 Eigenvalues --- 0.04861 0.05001 0.05392 0.05463 0.05590 Eigenvalues --- 0.05706 0.06019 0.06601 0.06758 0.07133 Eigenvalues --- 0.07617 0.08081 0.08322 0.09526 0.12798 Eigenvalues --- 0.15292 0.15551 0.15887 0.15922 0.15996 Eigenvalues --- 0.16001 0.16001 0.16003 0.16006 0.16021 Eigenvalues --- 0.16031 0.16130 0.16233 0.16700 0.17182 Eigenvalues --- 0.19021 0.19625 0.20968 0.22059 0.22245 Eigenvalues --- 0.22712 0.23006 0.23139 0.23777 0.24111 Eigenvalues --- 0.24488 0.24647 0.24897 0.25001 0.25008 Eigenvalues --- 0.25607 0.25786 0.26023 0.26425 0.27438 Eigenvalues --- 0.29720 0.29863 0.30634 0.30965 0.32535 Eigenvalues --- 0.33769 0.34294 0.34803 0.34988 0.35047 Eigenvalues --- 0.35136 0.35329 0.35526 0.35894 0.35955 Eigenvalues --- 0.35992 0.36022 0.36034 0.36084 0.36179 Eigenvalues --- 0.36504 0.36575 0.36637 0.37341 0.38356 Eigenvalues --- 0.39233 0.41306 0.41933 0.42929 0.43212 Eigenvalues --- 0.43499 0.44250 0.46140 0.46472 0.47200 Eigenvalues --- 0.47266 0.47540 0.48007 0.48353 0.48635 Eigenvalues --- 0.48856 0.50051 0.51082 0.52332 0.52822 Eigenvalues --- 0.53079 0.53695 0.54955 0.56202 0.60955 Eigenvalues --- 0.64658 0.68365 1.29424 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 150 149 148 147 146 145 144 143 142 141 RFO step: Lambda=-2.10346376D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72891032D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004407 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27545 0.00000 0.00000 0.00000 0.00000 3.27545 R2 3.23734 -0.00000 0.00000 -0.00000 -0.00000 3.23734 R3 2.56532 0.00000 0.00000 0.00000 0.00000 2.56532 R4 2.53478 -0.00000 0.00000 -0.00000 -0.00000 2.53478 R5 2.65006 -0.00000 0.00000 -0.00000 -0.00000 2.65006 R6 1.83392 0.00000 0.00000 -0.00000 -0.00000 1.83392 R7 2.54775 -0.00000 0.00000 -0.00000 -0.00000 2.54774 R8 2.54093 0.00000 0.00000 0.00000 0.00000 2.54093 R9 2.72097 -0.00000 0.00000 -0.00000 -0.00000 2.72097 R10 2.49165 -0.00000 0.00000 0.00000 0.00000 2.49165 R11 2.56303 -0.00000 0.00000 -0.00000 -0.00000 2.56303 R12 2.48691 0.00000 0.00000 0.00000 0.00000 2.48691 R13 2.45779 -0.00000 0.00000 -0.00000 -0.00000 2.45779 R14 2.60049 0.00000 0.00000 0.00000 0.00000 2.60049 R15 2.18994 -0.00000 0.00000 0.00000 0.00000 2.18994 R16 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R17 2.03596 0.00000 0.00000 0.00000 0.00000 2.03596 R18 2.92436 0.00000 0.00000 0.00000 0.00000 2.92436 R19 2.05397 0.00000 0.00000 -0.00000 -0.00000 2.05397 R20 2.05527 0.00000 0.00000 -0.00000 -0.00000 2.05527 R21 2.95011 -0.00000 0.00000 -0.00000 -0.00000 2.95011 R22 2.86655 0.00000 0.00000 0.00000 0.00000 2.86655 R23 2.88940 0.00000 0.00000 0.00000 0.00000 2.88940 R24 2.83308 -0.00000 0.00000 0.00000 0.00000 2.83308 R25 2.06002 0.00000 0.00000 0.00000 0.00000 2.06002 R26 2.05621 0.00000 0.00000 0.00000 0.00000 2.05621 R27 2.05719 -0.00000 0.00000 -0.00000 -0.00000 2.05719 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58350 0.00000 0.00000 0.00000 0.00000 2.58350 R30 2.03345 -0.00000 0.00000 -0.00000 -0.00000 2.03345 R31 2.77062 0.00000 0.00000 0.00000 0.00000 2.77062 R32 2.69818 0.00000 0.00000 -0.00000 -0.00000 2.69818 R33 2.64210 0.00000 0.00000 0.00000 0.00000 2.64210 R34 2.64100 0.00000 0.00000 0.00000 0.00000 2.64100 R35 2.61008 0.00000 0.00000 -0.00000 -0.00000 2.61008 R36 2.04280 -0.00000 0.00000 -0.00000 -0.00000 2.04280 R37 2.64216 0.00000 0.00000 0.00000 0.00000 2.64216 R38 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R39 2.63992 0.00000 0.00000 -0.00000 -0.00000 2.63992 R40 2.61246 0.00000 0.00000 0.00000 0.00000 2.61246 R41 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R42 2.04052 -0.00000 0.00000 -0.00000 -0.00000 2.04052 R43 2.62831 0.00000 0.00000 0.00000 0.00000 2.62831 R44 2.62607 0.00000 0.00000 -0.00000 -0.00000 2.62607 R45 2.61276 0.00000 0.00000 -0.00000 -0.00000 2.61276 R46 2.03734 0.00000 0.00000 0.00000 0.00000 2.03734 R47 2.61238 0.00000 0.00000 0.00000 0.00000 2.61238 R48 2.62243 0.00000 0.00000 -0.00000 -0.00000 2.62243 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60803 0.00000 0.00000 0.00000 0.00000 2.60803 R51 2.04075 -0.00000 0.00000 -0.00000 -0.00000 2.04074 A1 1.56128 -0.00000 0.00000 -0.00000 -0.00000 1.56128 A2 1.86094 0.00000 0.00000 -0.00000 -0.00000 1.86094 A3 1.91584 -0.00000 0.00000 -0.00000 -0.00000 1.91584 A4 2.12337 -0.00000 0.00000 0.00000 0.00000 2.12337 A5 2.24138 0.00000 0.00000 0.00000 0.00000 2.24138 A6 1.78269 0.00000 0.00000 0.00000 0.00000 1.78269 A7 1.78443 -0.00000 0.00000 -0.00000 -0.00000 1.78443 A8 1.95915 -0.00000 0.00000 0.00000 0.00000 1.95915 A9 2.01394 0.00000 0.00000 0.00000 0.00000 2.01394 A10 2.12032 -0.00000 0.00000 0.00000 0.00000 2.12032 A11 2.14890 -0.00000 0.00000 -0.00000 -0.00000 2.14890 A12 1.92785 0.00000 0.00000 0.00000 0.00000 1.92785 A13 2.13772 -0.00000 0.00000 -0.00000 -0.00000 2.13772 A14 2.21756 0.00000 0.00000 0.00000 0.00000 2.21756 A15 1.97336 -0.00000 0.00000 -0.00000 -0.00000 1.97336 A16 1.88252 0.00000 0.00000 0.00000 0.00000 1.88252 A17 1.88178 0.00000 0.00000 0.00000 0.00000 1.88178 A18 1.92858 0.00000 0.00000 0.00000 0.00000 1.92858 A19 1.89594 0.00000 0.00000 0.00000 0.00000 1.89594 A20 1.90001 -0.00000 0.00000 -0.00000 -0.00000 1.90001 A21 1.91750 -0.00000 0.00000 0.00000 0.00000 1.91750 A22 1.92777 -0.00000 0.00000 0.00000 0.00000 1.92777 A23 1.86460 0.00000 0.00000 -0.00000 -0.00000 1.86460 A24 1.90196 0.00000 0.00000 0.00000 0.00000 1.90196 A25 1.93874 -0.00000 0.00000 -0.00000 -0.00000 1.93874 A26 1.91326 -0.00000 0.00000 -0.00000 -0.00000 1.91326 A27 1.93988 -0.00000 0.00000 0.00000 0.00000 1.93988 A28 1.91813 0.00000 0.00000 0.00000 0.00000 1.91813 A29 1.87935 0.00000 0.00000 -0.00000 -0.00000 1.87935 A30 1.91655 -0.00000 0.00000 -0.00000 -0.00000 1.91655 A31 1.91307 -0.00000 0.00000 -0.00000 -0.00000 1.91307 A32 1.89601 -0.00000 0.00000 -0.00000 -0.00000 1.89601 A33 1.91589 -0.00000 0.00000 -0.00000 -0.00000 1.91589 A34 1.92905 0.00000 0.00000 0.00000 0.00000 1.92905 A35 1.92775 -0.00000 0.00000 -0.00000 -0.00000 1.92775 A36 1.89987 0.00000 0.00000 0.00000 0.00000 1.89987 A37 1.89542 0.00000 0.00000 0.00000 0.00000 1.89543 A38 1.89522 -0.00000 0.00000 -0.00000 -0.00000 1.89522 A39 1.98525 0.00000 0.00000 -0.00000 -0.00000 1.98525 A40 2.14614 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2.09695 A59 2.09223 -0.00000 0.00000 -0.00000 -0.00000 2.09222 A60 2.09169 -0.00000 0.00000 0.00000 0.00000 2.09169 A61 2.09049 0.00000 0.00000 0.00000 0.00000 2.09049 A62 2.10100 -0.00000 0.00000 -0.00000 -0.00000 2.10100 A63 2.10747 0.00000 0.00000 0.00000 0.00000 2.10747 A64 2.08015 0.00000 0.00000 0.00000 0.00000 2.08015 A65 2.09555 -0.00000 0.00000 -0.00000 -0.00000 2.09555 A66 2.10181 -0.00000 0.00000 -0.00000 -0.00000 2.10180 A67 2.13590 0.00000 0.00000 0.00000 0.00000 2.13590 A68 2.04547 -0.00000 0.00000 -0.00000 -0.00000 2.04547 A69 2.08975 0.00000 0.00000 0.00000 0.00000 2.08975 A70 2.08893 -0.00000 0.00000 -0.00000 -0.00000 2.08893 A71 2.10449 -0.00000 0.00000 -0.00000 -0.00000 2.10449 A72 2.07042 0.00000 0.00000 0.00000 0.00000 2.07042 A73 2.07429 0.00000 0.00000 0.00000 0.00000 2.07429 A74 2.13847 -0.00000 0.00000 -0.00000 -0.00000 2.13847 A75 2.06400 0.00000 0.00000 0.00000 0.00000 2.06400 A76 2.09697 -0.00000 0.00000 -0.00000 -0.00000 2.09697 A77 2.12219 -0.00000 0.00000 -0.00000 -0.00000 2.12219 A78 2.07743 0.00000 0.00000 -0.00000 -0.00000 2.07743 A79 2.12314 -0.00000 0.00000 -0.00000 -0.00000 2.12314 A80 2.08261 0.00000 0.00000 0.00000 0.00000 2.08261 A81 2.07537 0.00000 0.00000 0.00000 0.00000 2.07537 A82 2.05636 -0.00000 0.00000 -0.00000 -0.00000 2.05636 A83 2.15123 -0.00000 0.00000 0.00000 0.00000 2.15123 A84 3.14006 0.00000 0.00000 0.00000 0.00000 3.14006 A85 3.14321 0.00000 0.00000 0.00000 0.00000 3.14322 D1 -0.00011 -0.00000 0.00000 -0.00000 -0.00000 -0.00011 D2 3.13486 -0.00000 0.00000 -0.00001 -0.00001 3.13485 D3 0.00582 0.00000 0.00000 0.00000 0.00000 0.00582 D4 -3.11403 0.00000 0.00000 -0.00001 -0.00001 -3.11403 D5 1.19293 0.00000 0.00000 -0.00000 -0.00000 1.19292 D6 -0.90578 -0.00000 0.00000 -0.00001 -0.00001 -0.90578 D7 -2.98556 0.00000 0.00000 -0.00001 -0.00001 -2.98557 D8 0.00637 -0.00000 0.00000 -0.00000 -0.00000 0.00637 D9 3.07665 -0.00000 0.00000 0.00000 0.00000 3.07666 D10 -0.00848 -0.00000 0.00000 0.00000 0.00000 -0.00848 D11 -3.13962 -0.00000 0.00000 0.00000 0.00000 -3.13962 D12 -3.07259 -0.00000 0.00000 -0.00000 -0.00000 -3.07259 D13 0.07945 -0.00000 0.00000 -0.00000 -0.00000 0.07945 D14 -1.38410 0.00000 0.00000 -0.00000 -0.00000 -1.38410 D15 2.76128 0.00000 0.00000 -0.00000 -0.00000 2.76128 D16 0.71209 -0.00000 0.00000 -0.00000 -0.00000 0.71209 D17 1.67181 0.00000 0.00000 0.00000 0.00000 1.67181 D18 -0.46600 0.00000 0.00000 0.00000 0.00000 -0.46600 D19 -2.51518 -0.00000 0.00000 0.00000 0.00000 -2.51518 D20 -0.00246 0.00000 0.00000 0.00000 0.00000 -0.00246 D21 3.13092 0.00000 0.00000 0.00000 0.00000 3.13093 D22 -0.00238 -0.00000 0.00000 -0.00000 -0.00000 -0.00238 D23 -3.13562 -0.00000 0.00000 -0.00000 -0.00000 -3.13562 D24 0.00638 0.00000 0.00000 0.00000 0.00000 0.00638 D25 3.13693 0.00000 0.00000 0.00000 0.00000 3.13693 D26 -0.00567 0.00000 0.00000 0.00000 0.00000 -0.00567 D27 -3.14061 0.00000 0.00000 0.00001 0.00001 -3.14060 D28 0.01041 0.00000 0.00000 -0.00000 -0.00000 0.01041 D29 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D30 1.22801 -0.00000 0.00000 -0.00000 -0.00000 1.22801 D31 -2.94089 -0.00000 0.00000 -0.00000 -0.00000 -2.94089 D32 -0.83127 -0.00000 0.00000 -0.00000 -0.00000 -0.83127 D33 -2.94327 -0.00000 0.00000 -0.00000 -0.00000 -2.94327 D34 -0.82898 -0.00000 0.00000 -0.00000 -0.00000 -0.82899 D35 1.28064 -0.00000 0.00000 -0.00000 -0.00000 1.28064 D36 -0.86007 -0.00000 0.00000 -0.00000 -0.00000 -0.86007 D37 1.25422 -0.00000 0.00000 -0.00000 -0.00000 1.25421 D38 -2.91935 0.00000 0.00000 -0.00000 -0.00000 -2.91935 D39 -0.96851 0.00000 0.00000 -0.00000 -0.00000 -0.96852 D40 1.15675 -0.00000 0.00000 -0.00000 -0.00000 1.15674 D41 -3.06405 0.00000 0.00000 -0.00000 -0.00000 -3.06405 D42 -3.07651 -0.00000 0.00000 -0.00001 -0.00001 -3.07651 D43 -0.95125 -0.00000 0.00000 -0.00000 -0.00000 -0.95126 D44 1.11114 0.00000 0.00000 -0.00000 -0.00000 1.11113 D45 1.08152 -0.00000 0.00000 -0.00000 -0.00000 1.08151 D46 -3.07641 -0.00000 0.00000 -0.00000 -0.00000 -3.07642 D47 -1.01402 0.00000 0.00000 -0.00000 -0.00000 -1.01402 D48 0.07373 0.00000 0.00000 0.00000 0.00000 0.07373 D49 -3.07216 0.00000 0.00000 0.00000 0.00000 -3.07216 D50 2.16480 -0.00000 0.00000 0.00000 0.00000 2.16480 D51 -0.98109 -0.00000 0.00000 0.00000 0.00000 -0.98109 D52 -2.01543 0.00000 0.00000 0.00000 0.00000 -2.01543 D53 1.12187 0.00000 0.00000 0.00000 0.00000 1.12187 D54 1.01591 -0.00000 0.00000 -0.00001 -0.00001 1.01590 D55 3.11180 -0.00000 0.00000 -0.00001 -0.00001 3.11179 D56 -1.07365 -0.00000 0.00000 -0.00001 -0.00001 -1.07366 D57 -1.11027 -0.00000 0.00000 -0.00001 -0.00001 -1.11028 D58 0.98562 -0.00000 0.00000 -0.00001 -0.00001 0.98561 D59 3.08336 -0.00000 0.00000 -0.00001 -0.00001 3.08335 D60 3.09133 0.00000 0.00000 -0.00001 -0.00001 3.09132 D61 -1.09597 0.00000 0.00000 -0.00001 -0.00001 -1.09598 D62 1.00177 -0.00000 0.00000 -0.00001 -0.00001 1.00177 D63 2.29777 0.00000 0.00000 0.00003 0.00003 2.29780 D64 -0.85108 0.00000 0.00000 0.00002 0.00002 -0.85106 D65 -1.84630 0.00000 0.00000 0.00003 0.00003 -1.84627 D66 1.28803 0.00000 0.00000 0.00002 0.00002 1.28805 D67 0.24571 0.00000 0.00000 0.00003 0.00003 0.24574 D68 -2.90314 0.00000 0.00000 0.00002 0.00002 -2.90313 D69 -0.01030 -0.00000 0.00000 0.00000 0.00000 -0.01030 D70 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D71 3.10738 0.00000 0.00000 0.00001 0.00001 3.10739 D72 -0.02336 0.00000 0.00000 0.00000 0.00000 -0.02335 D73 2.90726 0.00000 0.00000 0.00005 0.00005 2.90732 D74 -0.23433 0.00000 0.00000 0.00005 0.00005 -0.23428 D75 -0.24571 0.00000 0.00000 0.00005 0.00005 -0.24566 D76 2.89587 0.00000 0.00000 0.00005 0.00005 2.89593 D77 3.13284 0.00000 0.00000 0.00000 0.00000 3.13284 D78 -0.02647 0.00000 0.00000 0.00001 0.00001 -0.02646 D79 -0.00875 -0.00000 0.00000 0.00000 0.00000 -0.00874 D80 3.11513 0.00000 0.00000 0.00001 0.00001 3.11514 D81 -3.13592 -0.00000 0.00000 -0.00000 -0.00000 -3.13592 D82 -0.00167 0.00000 0.00000 -0.00000 -0.00000 -0.00168 D83 0.00567 -0.00000 0.00000 -0.00000 -0.00000 0.00567 D84 3.13991 0.00000 0.00000 -0.00000 -0.00000 3.13991 D85 0.00561 0.00000 0.00000 -0.00000 -0.00000 0.00561 D86 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D87 -3.11845 0.00000 0.00000 -0.00000 -0.00000 -3.11845 D88 0.01439 -0.00000 0.00000 -0.00000 -0.00000 0.01439 D89 3.13984 -0.00000 0.00000 -0.00000 -0.00000 3.13984 D90 0.00067 -0.00000 0.00000 -0.00000 -0.00000 0.00067 D91 0.00694 -0.00000 0.00000 -0.00000 -0.00000 0.00693 D92 -3.13223 -0.00000 0.00000 -0.00000 -0.00000 -3.13223 D93 3.14032 0.00000 0.00000 0.00000 0.00000 3.14032 D94 0.00122 -0.00000 0.00000 0.00000 0.00000 0.00122 D95 -0.00370 -0.00000 0.00000 0.00000 0.00000 -0.00370 D96 3.14038 -0.00000 0.00000 0.00000 0.00000 3.14038 D97 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D98 -3.13370 -0.00000 0.00000 0.00000 0.00000 -3.13370 D99 3.13956 0.00000 0.00000 0.00000 0.00000 3.13957 D100 0.00539 -0.00000 0.00000 0.00000 0.00000 0.00539 D101 3.13400 -0.00000 0.00000 -0.00000 -0.00000 3.13400 D102 -0.01415 -0.00000 0.00000 0.00000 0.00000 -0.01415 D103 -0.00351 -0.00000 0.00000 0.00000 0.00000 -0.00351 D104 3.13152 0.00000 0.00000 0.00000 0.00000 3.13152 D105 0.03077 0.00000 0.00000 -0.00000 -0.00000 0.03077 D106 -3.13430 0.00000 0.00000 0.00000 0.00000 -3.13430 D107 -3.11498 -0.00000 0.00000 -0.00000 -0.00000 -3.11499 D108 0.00313 0.00000 0.00000 -0.00000 -0.00000 0.00313 D109 -3.14026 0.00000 0.00000 0.00000 0.00000 -3.14026 D110 -0.00066 0.00000 0.00000 -0.00000 -0.00000 -0.00066 D111 0.00795 -0.00000 0.00000 -0.00000 -0.00000 0.00795 D112 -3.13564 -0.00000 0.00000 -0.00000 -0.00000 -3.13564 D113 -3.13826 -0.00000 0.00000 -0.00000 -0.00000 -3.13826 D114 -0.00363 -0.00000 0.00000 -0.00000 -0.00000 -0.00363 D115 0.00534 0.00000 0.00000 0.00000 0.00000 0.00534 D116 3.13996 0.00000 0.00000 0.00000 0.00000 3.13996 D117 -0.00564 -0.00000 0.00000 -0.00000 -0.00000 -0.00564 D118 3.13151 -0.00000 0.00000 0.00000 0.00000 3.13151 D119 -3.14016 -0.00000 0.00000 -0.00000 -0.00000 -3.14016 D120 -0.00302 -0.00000 0.00000 0.00000 0.00000 -0.00302 D121 3.11986 0.00000 0.00000 0.00000 0.00000 3.11986 D122 0.00151 0.00000 0.00000 0.00000 0.00000 0.00151 D123 -0.01739 0.00000 0.00000 0.00000 0.00000 -0.01739 D124 -3.13574 -0.00000 0.00000 -0.00000 -0.00000 -3.13574 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000278 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-1.677911D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901157 8.086274 6.690732 2 9 0 -1.728365 11.014389 3.034132 3 9 0 2.309224 9.219932 -0.088460 4 8 0 1.183020 8.321554 4.465788 5 7 0 1.082113 11.276528 4.991511 6 7 0 2.353309 11.065655 5.388068 7 7 0 2.189128 12.999828 4.228908 8 7 0 -0.473193 7.322543 6.508632 9 7 0 3.562767 4.013013 12.045129 10 6 0 2.973060 12.125775 4.907895 11 6 0 1.006480 12.426891 4.299480 12 6 0 0.044192 10.308588 5.234527 13 6 0 0.064048 9.132850 4.228538 14 6 0 -1.251572 8.307422 4.386446 15 6 0 -1.243548 7.077587 3.477986 16 6 0 -1.419512 7.883124 5.814512 17 6 0 -2.169796 7.365887 8.062211 18 6 0 -0.873573 7.026028 7.791395 19 6 0 2.812869 4.525989 11.325768 20 6 0 0.072004 6.389153 8.713281 21 6 0 -0.186748 6.321721 10.085611 22 6 0 0.705708 5.710460 10.944435 23 6 0 1.886744 5.156834 10.440908 24 6 0 2.159079 5.225050 9.072423 25 6 0 1.257297 5.835971 8.221101 26 6 0 0.181198 9.636754 2.802572 27 6 0 1.215624 9.197567 1.983109 28 6 0 1.303577 9.659252 0.682830 29 6 0 0.394438 10.553034 0.148337 30 6 0 -0.638783 11.002666 0.958325 31 6 0 -0.723225 10.538859 2.255421 32 1 0 4.028635 12.277097 5.059657 33 1 0 0.081396 12.794391 3.887266 34 1 0 1.035045 7.887696 5.321171 35 1 0 -2.084297 8.956782 4.115800 36 1 0 -2.728255 7.215762 8.969670 37 1 0 -1.085756 6.764785 10.490634 38 1 0 0.501021 5.664372 12.004120 39 1 0 3.072637 4.797743 8.685253 40 1 0 1.460755 5.884252 7.161744 41 1 0 1.945480 8.504557 2.369598 42 1 0 0.500678 10.889583 -0.871970 43 1 0 -1.373825 11.707995 0.599936 44 1 0 -0.910512 10.826678 5.195704 45 1 0 0.187960 9.910933 6.236565 46 1 0 -0.383994 6.452765 3.711911 47 1 0 -2.151528 6.493603 3.618081 48 1 0 -1.181206 7.376837 2.433268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829081 0.000000 3 F 8.625004 5.410433 0.000000 4 O 4.656848 4.216297 4.776672 0.000000 5 N 5.378802 3.434943 5.616181 3.003071 0.000000 6 N 6.179244 4.712081 5.779359 3.122541 1.348208 7 N 7.490967 4.551507 5.739486 4.791097 2.185591 8 N 2.551755 5.222770 7.406993 2.813232 4.511610 9 N 9.329701 12.578291 13.263007 9.037318 10.424290 10 C 7.348639 5.181657 5.817917 4.227505 2.074583 11 C 6.310996 3.328009 5.588895 4.112495 1.344605 12 C 3.966648 2.912362 5.886402 2.415821 1.439876 13 C 3.993765 2.859989 4.866710 1.402351 2.492777 14 C 2.842494 3.063291 5.791090 2.435926 3.824628 15 C 3.753246 3.991299 5.470957 2.900249 5.032948 16 C 1.733293 4.198896 7.108840 2.963857 4.295422 17 C 1.713126 6.228002 9.483277 5.008885 5.941146 18 C 2.539031 6.266518 8.776988 4.119177 5.452596 19 C 8.173694 11.466183 12.351978 8.007624 9.417436 20 C 3.976255 7.542339 9.512577 4.796846 6.225619 21 C 4.691148 8.609360 10.869279 6.120294 7.218724 22 C 6.062009 9.830019 11.688132 7.001321 8.158437 23 C 6.750513 10.111394 11.294018 6.797995 8.233712 24 C 6.282121 9.224404 9.995169 5.635789 7.377946 25 C 4.969772 7.914217 9.033634 4.504000 6.329345 26 C 5.198335 2.365994 3.613904 2.345140 2.879576 27 C 6.351738 3.615600 2.342618 2.632899 3.659288 28 C 7.499929 4.069114 1.341349 4.014318 4.607533 29 C 7.729734 3.612056 2.345132 4.923592 4.944965 30 C 6.817929 2.344418 3.600646 4.775942 4.393525 31 C 5.516389 1.357507 4.053282 3.665505 3.359998 32 H 8.261079 6.232194 6.229425 4.908821 3.112520 33 H 6.238702 2.677962 5.791923 4.642685 2.127133 34 H 4.172387 4.758486 5.715111 0.970468 3.405154 35 H 2.838190 2.351689 6.086713 3.346844 4.021721 36 H 2.445658 7.117582 10.556639 6.066779 6.843572 37 H 4.413759 8.606480 11.378527 6.623416 7.436117 38 H 6.758144 10.679585 12.733503 8.021981 9.000592 39 H 7.104841 9.676336 9.854776 5.813070 7.718846 40 H 4.908872 7.316145 8.025717 3.644963 5.824940 41 H 6.506692 4.498666 2.585754 2.238045 3.911988 42 H 8.753598 4.499093 2.583111 5.962552 5.904929 43 H 7.248959 2.555797 4.497688 5.740231 5.050121 44 H 3.702376 2.318731 6.393022 3.345340 2.052953 45 H 3.616392 3.891722 6.706951 2.579132 2.052930 46 H 4.228220 4.803658 5.417882 2.552692 5.201493 47 H 3.541148 4.577944 6.408559 3.896052 5.934569 48 H 4.646239 3.727225 4.683932 3.257790 5.184092 6 7 8 9 10 6 N 0.000000 7 N 2.260892 0.000000 8 N 4.822412 6.672080 0.000000 9 N 9.773382 11.989288 7.608861 0.000000 10 C 1.318526 1.356297 6.124545 10.821495 0.000000 11 C 2.202711 1.316014 5.755358 11.718490 2.080451 12 C 2.434902 3.585358 3.287475 9.919623 3.462243 13 C 3.212625 4.412424 2.960518 9.977618 4.228650 14 C 4.648254 5.820817 2.465671 10.013753 5.718325 15 C 5.700043 6.886225 3.136601 10.290200 6.731169 16 C 4.954244 6.458877 1.300604 8.866873 6.173875 17 C 6.426336 8.089235 2.300858 7.743880 7.684738 18 C 5.701520 7.599851 1.376120 6.844971 7.008464 19 C 8.845038 11.070701 6.467126 1.158867 9.948442 20 C 6.175036 8.263949 2.455389 5.378910 7.470336 21 C 7.143088 9.194720 3.725383 4.819616 8.395247 22 C 7.890875 10.021662 4.864665 3.500805 9.095986 23 C 7.788648 10.009642 5.071725 2.586678 8.964399 24 C 6.908319 9.160115 4.231000 3.503762 8.100979 25 C 6.047885 8.253894 2.852550 4.823023 7.313194 26 C 3.666689 4.168511 4.417994 11.335180 4.292097 27 C 4.046953 4.522004 5.181522 11.559970 4.496372 28 C 5.021869 4.951598 6.523579 12.887428 5.169341 29 C 5.617361 5.085153 7.186251 13.940726 5.637039 30 C 5.345952 4.762610 6.661578 13.763193 5.468628 31 C 4.422222 4.293346 5.338258 12.521771 4.818345 32 H 2.093362 2.143891 6.849350 10.830925 1.077111 33 H 3.225294 2.145101 6.092638 12.481316 3.138543 34 H 3.441180 5.353395 2.001060 8.161750 4.678462 35 H 5.075269 5.883976 3.315424 10.918079 6.020531 36 H 7.312445 8.950470 3.339673 7.700195 8.550511 37 H 7.507385 9.423897 4.067268 5.621162 8.739632 38 H 8.739392 10.821854 5.822286 3.478930 9.910454 39 H 7.118679 9.376236 4.866745 3.484938 8.244902 40 H 5.548830 7.730684 2.497076 5.636261 6.806138 41 H 3.979536 4.870714 4.937482 10.789137 4.540054 42 H 6.530797 5.772604 8.255027 14.950419 6.406846 43 H 6.101667 5.247181 7.413232 14.648383 6.134204 44 H 3.278208 3.907051 3.767490 10.646636 4.105195 45 H 2.596549 4.192450 2.685312 8.939473 3.798378 46 H 5.619705 7.053529 2.930208 9.537916 6.699494 47 H 6.658083 7.845086 3.443724 10.479581 7.723107 48 H 5.901781 6.797169 4.136765 11.234254 6.777471 11 12 13 14 15 11 C 0.000000 12 C 2.507493 0.000000 13 C 3.426940 1.547503 0.000000 14 C 4.698552 2.530397 1.561129 0.000000 15 C 5.861104 3.896547 2.548969 1.529006 0.000000 16 C 5.369039 2.891658 2.505610 1.499202 2.477742 17 C 7.061206 4.642955 4.775905 3.903956 4.685741 18 C 6.700551 4.260876 4.244029 3.657668 4.329554 19 C 10.726416 8.843485 8.896621 8.886682 9.195262 20 C 7.537186 5.240656 5.257458 4.914582 5.441777 21 C 8.495658 6.283427 6.501589 6.128405 6.734157 22 C 9.452848 7.360940 7.564903 7.319999 7.836868 23 C 9.557496 7.552613 7.597662 7.512107 7.872122 24 C 8.716420 6.711524 6.566832 6.564446 6.804961 25 C 7.673477 5.513216 5.313551 5.206446 5.503906 26 C 3.272108 2.526763 1.516911 2.515673 3.005898 27 C 3.979681 3.630198 2.524335 3.557449 3.574423 28 C 4.563798 4.767141 3.792832 4.698191 4.578836 29 C 4.595425 5.104092 4.332911 5.070867 5.084122 30 C 3.987308 4.385669 3.832032 4.403618 4.703262 31 C 3.276389 3.084967 2.547518 3.130451 3.707534 32 H 3.119892 4.447628 5.127865 6.640190 7.571824 33 H 1.077384 2.827669 3.677451 4.707321 5.882588 34 H 4.652844 2.617253 1.920180 2.505694 3.040657 35 H 4.650624 2.758513 2.158494 1.090114 2.155236 36 H 7.931884 5.585995 5.826708 4.937435 5.690522 37 H 8.646807 6.439098 6.792910 6.298281 7.021394 38 H 10.263948 8.222215 8.525313 8.251440 8.816783 39 H 9.039243 7.172754 6.907031 7.035367 7.137421 40 H 7.155770 5.029469 4.594331 4.575014 4.723069 41 H 4.471115 3.882941 2.718491 3.785192 3.665333 42 H 5.418768 6.151035 5.412202 6.114644 6.041172 43 H 4.457499 5.044655 4.676066 5.090824 5.453515 44 H 2.653066 1.086915 2.180420 2.667933 4.137288 45 H 3.279073 1.087603 2.157068 2.840148 4.205571 46 H 6.161886 4.167622 2.765954 2.155793 1.088097 47 H 6.755829 4.689157 3.499580 2.165697 1.088619 48 H 5.811348 4.236014 2.803076 2.164681 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.425409 0.000000 18 C 2.222775 1.367128 0.000000 19 C 7.717340 6.598695 5.686109 0.000000 20 C 3.586005 2.530527 1.466151 4.220048 0.000000 21 C 4.711685 3.019422 2.496238 3.709493 1.398137 22 C 5.962645 4.395017 3.763842 2.447143 2.416661 23 C 6.306150 5.195539 4.258304 1.427813 2.792237 24 C 5.521382 4.933849 3.752537 2.448201 2.416610 25 C 4.140991 3.756442 2.478203 3.711443 1.397559 26 C 3.835267 6.192560 5.728593 10.280587 6.745021 27 C 4.832323 7.195248 6.543432 10.566935 7.381753 28 C 6.074867 8.472255 7.887049 11.912199 8.757766 29 C 6.521072 8.908569 8.512577 12.927067 9.528911 30 C 5.824399 8.126213 7.909463 12.702169 9.051467 31 C 4.494983 6.773413 6.558170 11.442454 7.717279 32 H 7.039824 8.459070 7.685556 10.041012 7.979461 33 H 5.485211 7.208792 7.030519 11.452455 8.019824 34 H 2.503648 4.249305 3.238410 7.107526 3.831383 35 H 2.116673 4.255868 4.324773 9.777413 5.690271 36 H 3.480403 1.076056 2.205488 6.594704 2.930949 37 H 4.819564 2.726482 2.720140 4.572628 2.154180 38 H 6.850004 5.056388 4.635803 2.664717 3.396908 39 H 6.159556 5.870830 4.619178 2.667142 3.396641 40 H 3.755856 4.023304 2.673798 4.583905 2.142620 41 H 4.855592 7.116031 6.287208 9.838412 6.944578 42 H 7.578586 9.968322 9.584858 13.950855 10.597861 43 H 6.467111 8.670237 8.595821 13.570301 9.808510 44 H 3.050658 4.666875 4.602598 9.546723 5.747200 45 H 2.621851 3.920363 3.444854 7.860518 4.307029 46 H 2.745752 4.790406 4.148555 8.479577 5.022518 47 H 2.700171 4.528963 4.396953 9.376843 5.560222 48 H 3.427233 5.715105 5.378404 10.156600 6.479554 21 22 23 24 25 21 C 0.000000 22 C 1.381194 0.000000 23 C 2.404696 1.398172 0.000000 24 C 2.780672 2.419160 1.396986 0.000000 25 C 2.407823 2.781465 2.405197 1.382456 0.000000 26 C 8.010460 9.054326 9.017912 7.917460 6.705549 27 C 8.711353 9.629397 9.397462 8.181037 7.086227 28 C 10.088234 11.011401 10.762525 9.527818 8.452524 29 C 10.816247 11.836518 11.716782 10.542329 9.389608 30 C 10.267566 11.381453 11.422408 10.346374 9.112506 31 C 8.909766 10.042621 10.138063 9.111298 7.850411 32 H 8.859807 9.423014 9.178438 8.326398 7.691759 33 H 8.965871 10.018756 10.224567 9.407313 8.281574 34 H 5.161874 6.039033 5.864701 4.735508 3.559293 35 H 6.795799 8.059342 8.379485 7.516660 6.144852 36 H 2.916143 4.237656 5.263263 5.278212 4.283550 37 H 1.081002 2.127647 3.379901 3.861484 3.391662 38 H 2.141450 1.080256 2.149756 3.396616 3.861687 39 H 3.860971 3.396955 2.148863 1.080315 2.142152 40 H 3.384470 3.861223 3.385782 2.138434 1.079797 41 H 8.297470 9.103397 8.738234 7.465163 6.468001 42 H 11.891446 12.903208 12.758009 11.564090 10.430503 43 H 10.972654 12.136867 12.263513 11.238017 9.974248 44 H 6.688023 7.863571 8.214860 7.471919 6.225719 45 H 5.276173 6.330566 6.569917 5.821073 4.656949 46 H 6.378098 7.351726 7.219079 6.058845 4.838085 47 H 6.761571 7.902694 8.040246 7.066853 5.765445 48 H 7.788490 8.875653 8.857936 7.737317 6.466806 26 27 28 29 30 26 C 0.000000 27 C 1.390843 0.000000 28 C 2.398656 1.382612 0.000000 29 C 2.816027 2.424465 1.382412 0.000000 30 C 2.437074 2.783414 2.377692 1.387731 0.000000 31 C 1.389658 2.373258 2.711950 2.385199 1.380110 32 H 5.183494 5.182826 5.782359 6.348295 6.342704 33 H 3.340238 4.224859 4.646636 4.370499 3.508223 34 H 3.183016 3.590407 4.972396 5.854282 5.615973 35 H 2.705438 3.936474 4.874058 4.942966 4.030483 36 H 7.235967 8.264005 9.534046 9.935015 9.104295 37 H 8.304196 9.142908 10.501423 11.113277 10.441471 38 H 10.027491 10.649638 12.032239 12.824585 12.320962 39 H 8.147538 8.229562 9.529042 10.638378 10.582113 40 H 5.892446 6.152756 7.500111 8.492494 8.311957 41 H 2.140567 1.078112 2.142557 3.396468 3.861432 42 H 3.895370 3.394929 2.139103 1.079619 2.158967 43 H 3.399962 3.862727 3.372343 2.159775 1.079916 44 H 2.887010 4.182730 5.160534 5.220507 4.249728 45 H 3.444928 4.433608 5.670267 6.125476 5.453000 46 H 3.359185 3.616831 4.722794 5.487916 5.324354 47 H 3.998258 4.617604 5.529447 5.916084 5.449252 48 H 2.664537 3.043435 3.801000 4.218032 3.951748 31 32 33 34 35 31 C 0.000000 32 H 5.784928 0.000000 33 H 2.897888 4.150035 0.000000 34 H 4.418031 5.319475 5.200113 0.000000 35 H 2.795799 7.020207 4.412448 3.510863 0.000000 36 H 7.755273 9.303811 8.052706 5.284456 5.196719 37 H 9.066079 9.275672 9.017919 5.699305 6.814723 38 H 10.967977 10.217522 10.811871 7.063297 8.930253 39 H 9.418690 8.366578 9.793599 5.001664 8.048073 40 H 7.106837 7.202864 7.770126 2.753676 5.593354 41 H 3.357589 5.080158 4.917397 3.149792 4.415068 42 H 3.376613 7.039593 5.143385 6.903033 5.941015 43 H 2.128566 7.028482 3.755591 6.533559 4.520535 44 H 2.960267 5.149505 2.562769 3.526832 2.457737 45 H 4.132077 4.662042 3.720873 2.376760 3.251339 46 H 4.351160 7.430381 6.361096 2.581165 3.053565 47 H 4.501220 8.586115 6.690167 3.872758 2.513861 48 H 3.199962 7.619247 5.749623 3.675966 2.478450 36 37 38 39 40 36 H 0.000000 37 H 2.283531 0.000000 38 H 4.694989 2.453448 0.000000 39 H 6.291109 4.941749 4.287088 0.000000 40 H 4.752822 4.282705 4.941461 2.469766 0.000000 41 H 8.189367 8.841177 10.147764 7.409349 5.483213 42 H 10.990034 12.191780 13.895917 11.621790 9.513971 43 H 9.595160 11.060932 13.042079 11.528008 9.219986 44 H 5.530436 6.675774 8.660043 8.024368 5.823726 45 H 4.820593 5.442214 7.169098 6.360986 4.323207 46 H 5.807044 6.822091 8.376488 6.278657 3.953183 47 H 5.430804 6.959985 8.834551 7.472889 5.096807 48 H 6.718918 8.081143 9.867301 7.989633 5.618386 41 42 43 44 45 41 H 0.000000 42 H 4.275929 0.000000 43 H 4.940800 2.519933 0.000000 44 H 4.640669 6.229934 4.702389 0.000000 45 H 4.474394 7.182396 6.118840 1.768791 0.000000 46 H 3.382026 6.440493 6.187212 4.648653 4.319715 47 H 4.731608 6.820512 6.074858 4.775411 4.899776 48 H 3.324451 5.108103 4.707137 4.427836 4.770884 46 47 48 46 H 0.000000 47 H 1.770494 0.000000 48 H 1.767593 1.767883 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393421 0.0703520 0.0656439 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.7055511683 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.6657286213 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65150.chk" B after Tr= -0.000022 -0.000015 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= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 1367 31. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2407 1384. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54787844 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 -0.000000294 0.000000528 -0.000000608 2 9 0.000000999 0.000001053 0.000000244 3 9 0.000001063 0.000000742 0.000000411 4 8 0.000000122 -0.000000037 0.000000108 5 7 0.000000655 0.000000193 0.000000648 6 7 0.000000833 -0.000000584 0.000000897 7 7 0.000001165 -0.000000233 0.000001184 8 7 -0.000000506 -0.000000051 -0.000000311 9 7 -0.000002062 -0.000002262 -0.000000488 10 6 0.000000998 -0.000000553 0.000001326 11 6 0.000001030 0.000000051 0.000001014 12 6 0.000000425 -0.000000041 0.000000336 13 6 0.000000310 0.000000562 0.000000085 14 6 0.000000152 0.000000584 -0.000000308 15 6 -0.000000036 0.000000866 -0.000000513 16 6 -0.000000240 0.000000369 -0.000000460 17 6 -0.000000561 0.000000033 -0.000000652 18 6 -0.000000732 -0.000000284 -0.000000441 19 6 -0.000001991 -0.000001969 -0.000000642 20 6 -0.000001034 -0.000000644 -0.000000567 21 6 -0.000001202 -0.000000905 -0.000000630 22 6 -0.000001394 -0.000001364 -0.000000611 23 6 -0.000001617 -0.000001433 -0.000000516 24 6 -0.000001437 -0.000001248 -0.000000436 25 6 -0.000001075 -0.000000913 -0.000000384 26 6 0.000000726 0.000000593 0.000000187 27 6 0.000000695 0.000000553 0.000000297 28 6 0.000000860 0.000000900 0.000000477 29 6 0.000001363 0.000001162 0.000000442 30 6 0.000001304 0.000001228 0.000000439 31 6 0.000000950 0.000000990 0.000000287 32 1 0.000001030 -0.000000812 0.000001414 33 1 0.000001381 0.000000422 0.000000949 34 1 -0.000000139 -0.000000130 -0.000000057 35 1 0.000000294 0.000000895 -0.000000262 36 1 -0.000000838 -0.000000058 -0.000000724 37 1 -0.000001214 -0.000000738 -0.000000608 38 1 -0.000001686 -0.000001502 -0.000000641 39 1 -0.000001441 -0.000001403 -0.000000408 40 1 -0.000000924 -0.000000667 -0.000000436 41 1 0.000000454 0.000000319 0.000000237 42 1 0.000001539 0.000001383 0.000000570 43 1 0.000001510 0.000001521 0.000000466 44 1 0.000000630 0.000000364 0.000000318 45 1 0.000000244 -0.000000123 0.000000285 46 1 -0.000000266 0.000000570 -0.000000588 47 1 -0.000000242 0.000001027 -0.000000836 48 1 0.000000200 0.000001045 -0.000000491 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002262 RMS 0.000000861 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000192 RMS 0.000000041 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= 2.32D-11 DEPred=-1.68D-11 R=-1.38D+00 Trust test=-1.38D+00 RLast= 1.27D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 0 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 0 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00173 0.00196 0.00310 0.00371 0.00691 Eigenvalues --- 0.00860 0.01142 0.01376 0.01700 0.01776 Eigenvalues --- 0.01839 0.01878 0.01945 0.02113 0.02127 Eigenvalues --- 0.02183 0.02194 0.02222 0.02231 0.02237 Eigenvalues --- 0.02247 0.02257 0.02267 0.02281 0.02296 Eigenvalues --- 0.02310 0.02319 0.02320 0.02335 0.02404 Eigenvalues --- 0.02503 0.02589 0.02658 0.03770 0.04565 Eigenvalues --- 0.04861 0.05001 0.05392 0.05463 0.05590 Eigenvalues --- 0.05706 0.06019 0.06601 0.06758 0.07133 Eigenvalues --- 0.07617 0.08081 0.08322 0.09526 0.12798 Eigenvalues --- 0.15292 0.15551 0.15887 0.15922 0.15996 Eigenvalues --- 0.16001 0.16001 0.16003 0.16006 0.16021 Eigenvalues --- 0.16031 0.16130 0.16233 0.16700 0.17182 Eigenvalues --- 0.19021 0.19625 0.20968 0.22059 0.22245 Eigenvalues --- 0.22712 0.23006 0.23139 0.23777 0.24111 Eigenvalues --- 0.24488 0.24647 0.24897 0.25001 0.25008 Eigenvalues --- 0.25607 0.25786 0.26023 0.26425 0.27438 Eigenvalues --- 0.29720 0.29863 0.30634 0.30965 0.32535 Eigenvalues --- 0.33769 0.34294 0.34803 0.34988 0.35047 Eigenvalues --- 0.35136 0.35329 0.35526 0.35894 0.35955 Eigenvalues --- 0.35992 0.36022 0.36034 0.36084 0.36179 Eigenvalues --- 0.36504 0.36575 0.36637 0.37341 0.38356 Eigenvalues --- 0.39233 0.41306 0.41933 0.42929 0.43212 Eigenvalues --- 0.43499 0.44250 0.46140 0.46472 0.47200 Eigenvalues --- 0.47266 0.47540 0.48007 0.48353 0.48635 Eigenvalues --- 0.48856 0.50051 0.51082 0.52332 0.52822 Eigenvalues --- 0.53079 0.53695 0.54955 0.56202 0.60955 Eigenvalues --- 0.64658 0.68365 1.29424 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 151 150 149 148 147 146 145 144 143 142 RFO step: Lambda=-3.19363032D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72891030D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005276 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27545 -0.00000 0.00000 0.00000 0.00000 3.27545 R2 3.23734 0.00000 0.00000 0.00000 0.00000 3.23734 R3 2.56532 -0.00000 0.00000 -0.00000 -0.00000 2.56532 R4 2.53478 0.00000 0.00000 0.00000 0.00000 2.53478 R5 2.65006 0.00000 0.00000 0.00000 0.00000 2.65006 R6 1.83392 -0.00000 0.00000 -0.00000 -0.00000 1.83392 R7 2.54774 0.00000 0.00000 0.00000 0.00000 2.54775 R8 2.54093 -0.00000 0.00000 -0.00000 -0.00000 2.54093 R9 2.72097 0.00000 0.00000 0.00000 0.00000 2.72097 R10 2.49165 -0.00000 0.00000 -0.00000 -0.00000 2.49165 R11 2.56303 0.00000 0.00000 0.00000 0.00000 2.56303 R12 2.48691 -0.00000 0.00000 0.00000 0.00000 2.48691 R13 2.45779 0.00000 0.00000 0.00000 0.00000 2.45779 R14 2.60049 -0.00000 0.00000 -0.00000 -0.00000 2.60049 R15 2.18994 0.00000 0.00000 -0.00000 -0.00000 2.18994 R16 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R17 2.03596 -0.00000 0.00000 -0.00000 -0.00000 2.03596 R18 2.92436 -0.00000 0.00000 -0.00000 -0.00000 2.92436 R19 2.05397 -0.00000 0.00000 0.00000 0.00000 2.05397 R20 2.05527 -0.00000 0.00000 0.00000 0.00000 2.05527 R21 2.95011 0.00000 0.00000 0.00000 0.00000 2.95011 R22 2.86655 -0.00000 0.00000 -0.00000 -0.00000 2.86655 R23 2.88940 -0.00000 0.00000 -0.00000 -0.00000 2.88940 R24 2.83308 0.00000 0.00000 -0.00000 -0.00000 2.83308 R25 2.06002 0.00000 0.00000 -0.00000 -0.00000 2.06002 R26 2.05621 -0.00000 0.00000 -0.00000 -0.00000 2.05621 R27 2.05719 0.00000 0.00000 0.00000 0.00000 2.05719 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58350 -0.00000 0.00000 -0.00000 -0.00000 2.58350 R30 2.03345 0.00000 0.00000 0.00000 0.00000 2.03345 R31 2.77062 -0.00000 0.00000 -0.00000 -0.00000 2.77062 R32 2.69818 -0.00000 0.00000 -0.00000 -0.00000 2.69817 R33 2.64210 -0.00000 0.00000 -0.00000 -0.00000 2.64210 R34 2.64100 -0.00000 0.00000 -0.00000 -0.00000 2.64100 R35 2.61008 -0.00000 0.00000 0.00000 0.00000 2.61008 R36 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 R37 2.64216 -0.00000 0.00000 -0.00000 -0.00000 2.64216 R38 2.04139 -0.00000 0.00000 -0.00000 -0.00000 2.04139 R39 2.63992 -0.00000 0.00000 0.00000 0.00000 2.63992 R40 2.61246 -0.00000 0.00000 -0.00000 -0.00000 2.61246 R41 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R42 2.04052 0.00000 0.00000 0.00000 0.00000 2.04052 R43 2.62831 -0.00000 0.00000 -0.00000 -0.00000 2.62831 R44 2.62607 -0.00000 0.00000 0.00000 0.00000 2.62607 R45 2.61276 -0.00000 0.00000 -0.00000 -0.00000 2.61276 R46 2.03734 -0.00000 0.00000 -0.00000 -0.00000 2.03734 R47 2.61238 -0.00000 0.00000 -0.00000 -0.00000 2.61238 R48 2.62243 0.00000 0.00000 0.00000 0.00000 2.62243 R49 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60803 -0.00000 0.00000 -0.00000 -0.00000 2.60803 R51 2.04074 0.00000 0.00000 0.00000 0.00000 2.04075 A1 1.56128 -0.00000 0.00000 0.00000 0.00000 1.56128 A2 1.86094 -0.00000 0.00000 0.00000 0.00000 1.86094 A3 1.91584 0.00000 0.00000 0.00000 0.00000 1.91584 A4 2.12337 -0.00000 0.00000 -0.00000 -0.00000 2.12337 A5 2.24138 -0.00000 0.00000 -0.00000 -0.00000 2.24138 A6 1.78269 -0.00000 0.00000 -0.00000 -0.00000 1.78269 A7 1.78443 0.00000 0.00000 0.00000 0.00000 1.78443 A8 1.95915 0.00000 0.00000 -0.00000 -0.00000 1.95915 A9 2.01394 -0.00000 0.00000 -0.00000 -0.00000 2.01394 A10 2.12032 0.00000 0.00000 0.00000 0.00000 2.12032 A11 2.14890 0.00000 0.00000 0.00000 0.00000 2.14890 A12 1.92785 -0.00000 0.00000 -0.00000 -0.00000 1.92785 A13 2.13772 0.00000 0.00000 0.00000 0.00000 2.13772 A14 2.21756 -0.00000 0.00000 -0.00000 -0.00000 2.21756 A15 1.97336 0.00000 0.00000 0.00000 0.00000 1.97336 A16 1.88252 -0.00000 0.00000 -0.00000 -0.00000 1.88252 A17 1.88178 -0.00000 0.00000 -0.00000 -0.00000 1.88178 A18 1.92858 -0.00000 0.00000 -0.00000 -0.00000 1.92858 A19 1.89594 -0.00000 0.00000 -0.00000 -0.00000 1.89594 A20 1.90001 0.00000 0.00000 0.00000 0.00000 1.90001 A21 1.91750 0.00000 0.00000 -0.00000 -0.00000 1.91750 A22 1.92777 0.00000 0.00000 -0.00000 -0.00000 1.92777 A23 1.86460 -0.00000 0.00000 0.00000 0.00000 1.86460 A24 1.90196 -0.00000 0.00000 -0.00000 -0.00000 1.90196 A25 1.93874 0.00000 0.00000 0.00000 0.00000 1.93875 A26 1.91326 0.00000 0.00000 0.00000 0.00000 1.91326 A27 1.93988 0.00000 0.00000 -0.00000 -0.00000 1.93988 A28 1.91813 -0.00000 0.00000 -0.00000 -0.00000 1.91813 A29 1.87935 -0.00000 0.00000 0.00000 0.00000 1.87935 A30 1.91655 -0.00000 0.00000 0.00000 0.00000 1.91655 A31 1.91307 0.00000 0.00000 0.00000 0.00000 1.91307 A32 1.89601 0.00000 0.00000 0.00000 0.00000 1.89601 A33 1.91589 0.00000 0.00000 0.00000 0.00000 1.91589 A34 1.92905 -0.00000 0.00000 -0.00000 -0.00000 1.92905 A35 1.92775 0.00000 0.00000 0.00000 0.00000 1.92775 A36 1.89987 -0.00000 0.00000 -0.00000 -0.00000 1.89987 A37 1.89543 -0.00000 0.00000 -0.00000 -0.00000 1.89542 A38 1.89522 -0.00000 0.00000 0.00000 0.00000 1.89522 A39 1.98525 -0.00000 0.00000 0.00000 0.00000 1.98525 A40 2.14614 0.00000 0.00000 0.00000 0.00000 2.14614 A41 2.15178 0.00000 0.00000 -0.00000 -0.00000 2.15178 A42 1.92914 0.00000 0.00000 -0.00000 -0.00000 1.92914 A43 2.10859 0.00000 0.00000 0.00000 0.00000 2.10859 A44 2.24521 -0.00000 0.00000 -0.00000 -0.00000 2.24521 A45 1.98990 0.00000 0.00000 0.00000 0.00000 1.98991 A46 2.08527 0.00000 0.00000 0.00000 0.00000 2.08527 A47 2.20796 -0.00000 0.00000 -0.00000 -0.00000 2.20796 A48 2.11620 -0.00000 0.00000 -0.00000 -0.00000 2.11620 A49 2.09149 0.00000 0.00000 -0.00000 -0.00000 2.09149 A50 2.07549 0.00000 0.00000 0.00000 0.00000 2.07549 A51 2.10841 -0.00000 0.00000 -0.00000 -0.00000 2.10840 A52 2.09659 -0.00000 0.00000 -0.00000 -0.00000 2.09659 A53 2.07805 0.00000 0.00000 0.00000 0.00000 2.07806 A54 2.09106 -0.00000 0.00000 -0.00000 -0.00000 2.09106 A55 2.10181 0.00000 0.00000 0.00000 0.00000 2.10181 A56 2.09028 0.00000 0.00000 0.00000 0.00000 2.09028 A57 2.09400 0.00000 0.00000 0.00000 0.00000 2.09400 A58 2.09695 -0.00000 0.00000 -0.00000 -0.00000 2.09695 A59 2.09222 0.00000 0.00000 0.00000 0.00000 2.09223 A60 2.09169 0.00000 0.00000 -0.00000 -0.00000 2.09169 A61 2.09049 -0.00000 0.00000 -0.00000 -0.00000 2.09049 A62 2.10100 0.00000 0.00000 0.00000 0.00000 2.10100 A63 2.10747 -0.00000 0.00000 -0.00000 -0.00000 2.10747 A64 2.08015 -0.00000 0.00000 -0.00000 -0.00000 2.08015 A65 2.09555 0.00000 0.00000 0.00000 0.00000 2.09555 A66 2.10180 0.00000 0.00000 0.00000 0.00000 2.10181 A67 2.13590 -0.00000 0.00000 -0.00000 -0.00000 2.13590 A68 2.04547 0.00000 0.00000 0.00000 0.00000 2.04547 A69 2.08975 -0.00000 0.00000 -0.00000 -0.00000 2.08975 A70 2.08893 0.00000 0.00000 0.00000 0.00000 2.08893 A71 2.10449 0.00000 0.00000 0.00000 0.00000 2.10449 A72 2.07042 -0.00000 0.00000 -0.00000 -0.00000 2.07042 A73 2.07429 -0.00000 0.00000 -0.00000 -0.00000 2.07429 A74 2.13847 0.00000 0.00000 0.00000 0.00000 2.13847 A75 2.06400 -0.00000 0.00000 -0.00000 -0.00000 2.06400 A76 2.09697 0.00000 0.00000 0.00000 0.00000 2.09697 A77 2.12219 0.00000 0.00000 0.00000 0.00000 2.12219 A78 2.07743 -0.00000 0.00000 0.00000 0.00000 2.07743 A79 2.12314 0.00000 0.00000 0.00000 0.00000 2.12314 A80 2.08261 -0.00000 0.00000 -0.00000 -0.00000 2.08261 A81 2.07537 -0.00000 0.00000 -0.00000 -0.00000 2.07537 A82 2.05636 0.00000 0.00000 0.00000 0.00000 2.05636 A83 2.15123 -0.00000 0.00000 -0.00000 -0.00000 2.15123 A84 3.14006 -0.00000 0.00000 -0.00000 -0.00000 3.14006 A85 3.14322 -0.00000 0.00000 -0.00000 -0.00000 3.14321 D1 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00011 D2 3.13485 0.00000 0.00000 0.00001 0.00001 3.13486 D3 0.00582 -0.00000 0.00000 -0.00000 -0.00000 0.00582 D4 -3.11403 -0.00000 0.00000 0.00001 0.00001 -3.11403 D5 1.19292 -0.00000 0.00000 0.00001 0.00001 1.19293 D6 -0.90578 0.00000 0.00000 0.00001 0.00001 -0.90578 D7 -2.98557 0.00000 0.00000 0.00001 0.00001 -2.98556 D8 0.00637 0.00000 0.00000 0.00000 0.00000 0.00637 D9 3.07666 0.00000 0.00000 -0.00000 -0.00000 3.07665 D10 -0.00848 0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00000 -0.00000 -0.00000 -0.00302 D121 3.11986 -0.00000 0.00000 -0.00000 -0.00000 3.11986 D122 0.00151 -0.00000 0.00000 -0.00000 -0.00000 0.00151 D123 -0.01739 -0.00000 0.00000 -0.00000 -0.00000 -0.01739 D124 -3.13574 0.00000 0.00000 0.00000 0.00000 -3.13574 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000333 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-2.430424D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901139 8.086299 6.690736 2 9 0 -1.728377 11.014370 3.034123 3 9 0 2.309249 9.219961 -0.088449 4 8 0 1.183031 8.321568 4.465794 5 7 0 1.082088 11.276543 4.991515 6 7 0 2.353286 11.065685 5.388076 7 7 0 2.189086 12.999854 4.228912 8 7 0 -0.473188 7.322529 6.508625 9 7 0 3.562744 4.012967 12.045122 10 6 0 2.973026 12.125811 4.907903 11 6 0 1.006444 12.426904 4.299482 12 6 0 0.044179 10.308589 5.234527 13 6 0 0.064052 9.132853 4.228538 14 6 0 -1.251561 8.307410 4.386440 15 6 0 -1.243515 7.077570 3.477986 16 6 0 -1.419503 7.883118 5.814507 17 6 0 -2.169779 7.365914 8.062217 18 6 0 -0.873563 7.026033 7.791394 19 6 0 2.812851 4.525951 11.325762 20 6 0 0.072008 6.389150 8.713279 21 6 0 -0.186701 6.321800 10.085620 22 6 0 0.705748 5.710528 10.944443 23 6 0 1.886734 5.156809 10.440903 24 6 0 2.159028 5.224945 9.072406 25 6 0 1.257254 5.835878 8.221085 26 6 0 0.181204 9.636757 2.802573 27 6 0 1.215639 9.197582 1.983115 28 6 0 1.303592 9.659269 0.682836 29 6 0 0.394445 10.553040 0.148338 30 6 0 -0.638785 11.002659 0.958322 31 6 0 -0.723228 10.538851 2.255417 32 1 0 4.028599 12.277147 5.059668 33 1 0 0.081357 12.794392 3.887264 34 1 0 1.035055 7.887703 5.321173 35 1 0 -2.084291 8.956759 4.115785 36 1 0 -2.728233 7.215798 8.969681 37 1 0 -1.085668 6.764941 10.490651 38 1 0 0.501094 5.664503 12.004138 39 1 0 3.072548 4.797566 8.685227 40 1 0 1.460678 5.884099 7.161719 41 1 0 1.945501 8.504582 2.369608 42 1 0 0.500687 10.889591 -0.871967 43 1 0 -1.373833 11.707980 0.599929 44 1 0 -0.910532 10.826667 5.195701 45 1 0 0.187948 9.910935 6.236566 46 1 0 -0.383962 6.452754 3.711928 47 1 0 -2.151495 6.493583 3.618069 48 1 0 -1.181157 7.376816 2.433268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829057 0.000000 3 F 8.625003 5.410432 0.000000 4 O 4.656841 4.216297 4.776673 0.000000 5 N 5.378764 3.434942 5.616181 3.003073 0.000000 6 N 6.179211 4.712080 5.779356 3.122543 1.348209 7 N 7.490927 4.551503 5.739480 4.791097 2.185591 8 N 2.551755 5.222772 7.406996 2.813236 4.511622 9 N 9.329698 12.578303 13.263015 9.037327 10.424326 10 C 7.348603 5.181654 5.817912 4.227506 2.074583 11 C 6.310955 3.328007 5.588893 4.112496 1.344604 12 C 3.966613 2.912362 5.886401 2.415820 1.439877 13 C 3.993752 2.859988 4.866710 1.402351 2.492778 14 C 2.842496 3.063289 5.791092 2.435926 3.824628 15 C 3.753267 3.991302 5.470962 2.900245 5.032948 16 C 1.733293 4.198890 7.108842 2.963857 4.295417 17 C 1.713126 6.227984 9.483276 5.008879 5.941116 18 C 2.539030 6.266511 8.776989 4.119175 5.452589 19 C 8.173690 11.466193 12.351985 8.007632 9.417469 20 C 3.976254 7.542337 9.512578 4.796847 6.225624 21 C 4.691147 8.609331 10.869258 6.120268 7.218671 22 C 6.062008 9.829998 11.688116 7.001302 8.158402 23 C 6.750510 10.111401 11.294024 6.798002 8.233737 24 C 6.282117 9.224436 9.995198 5.635825 7.378029 25 C 4.969768 7.914249 9.033663 4.504040 6.329427 26 C 5.198324 2.365994 3.613904 2.345141 2.879576 27 C 6.351733 3.615600 2.342618 2.632900 3.659288 28 C 7.499924 4.069113 1.341349 4.014318 4.607532 29 C 7.729726 3.612056 2.345131 4.923592 4.944964 30 C 6.817916 2.344418 3.600645 4.775942 4.393525 31 C 5.516373 1.357507 4.053282 3.665506 3.359997 32 H 8.261045 6.232191 6.229418 4.908823 3.112520 33 H 6.238660 2.677959 5.791921 4.642686 2.127134 34 H 4.172381 4.758486 5.715110 0.970468 3.405161 35 H 2.838189 2.351686 6.086711 3.346845 4.021723 36 H 2.445661 7.117563 10.556638 6.066771 6.843537 37 H 4.413759 8.606423 11.378486 6.623366 7.436008 38 H 6.758145 10.679549 12.733473 8.021948 9.000523 39 H 7.104836 9.676389 9.854825 5.813130 7.718975 40 H 4.908865 7.316201 8.025770 3.645045 5.825081 41 H 6.506691 4.498666 2.585754 2.238046 3.911988 42 H 8.753591 4.499093 2.583111 5.962552 5.904928 43 H 7.248943 2.555797 4.497688 5.740231 5.050120 44 H 3.702332 2.318733 6.393023 3.345339 2.052953 45 H 3.616356 3.891723 6.706949 2.579130 2.052930 46 H 4.228232 4.803666 5.417904 2.552694 5.201498 47 H 3.541185 4.577940 6.408560 3.896053 5.934569 48 H 4.646261 3.727234 4.683927 3.257776 5.184089 6 7 8 9 10 6 N 0.000000 7 N 2.260892 0.000000 8 N 4.822427 6.672092 0.000000 9 N 9.773427 11.989337 7.608860 0.000000 10 C 1.318526 1.356297 6.124558 10.821548 0.000000 11 C 2.202711 1.316014 5.755368 11.718530 2.080452 12 C 2.434902 3.585358 3.287484 9.919646 3.462243 13 C 3.212625 4.412422 2.960523 9.977628 4.228649 14 C 4.648255 5.820815 2.465670 10.013750 5.718325 15 C 5.700042 6.886224 3.136587 10.290177 6.731168 16 C 4.954242 6.458871 1.300605 8.866872 6.173872 17 C 6.426309 8.089203 2.300859 7.743876 7.684709 18 C 5.701516 7.599844 1.376120 6.844969 7.008459 19 C 8.845080 11.070745 6.467125 1.158867 9.948489 20 C 6.175045 8.263956 2.455389 5.378909 7.470346 21 C 7.143032 9.194661 3.725376 4.819616 8.395188 22 C 7.890837 10.021623 4.864661 3.500805 9.095946 23 C 7.788681 10.009676 5.071724 2.586678 8.964436 24 C 6.908420 9.160215 4.231004 3.503762 8.101088 25 C 6.047984 8.253987 2.852556 4.823023 7.313296 26 C 3.666688 4.168507 4.417997 11.335190 4.292095 27 C 4.046950 4.521999 5.181525 11.559979 4.496368 28 C 5.021866 4.951591 6.523582 12.887437 5.169336 29 C 5.617358 5.085146 7.186253 13.940736 5.637033 30 C 5.345950 4.762604 6.661580 13.763204 5.468623 31 C 4.422221 4.293342 5.338260 12.521782 4.818341 32 H 2.093362 2.143891 6.849365 10.830986 1.077111 33 H 3.225295 2.145101 6.092646 12.481351 3.138543 34 H 3.441188 5.353401 2.001065 8.161757 4.678470 35 H 5.075271 5.883975 3.315425 10.918080 6.020531 36 H 7.312411 8.950431 3.339673 7.700186 8.550475 37 H 7.507268 9.423775 4.067255 5.621164 8.739508 38 H 8.739317 10.821775 5.822279 3.478930 9.910373 39 H 7.118838 9.376394 4.866752 3.484936 8.245074 40 H 5.548999 7.730841 2.497088 5.636261 6.806310 41 H 3.979533 4.870710 4.937486 10.789145 4.540050 42 H 6.530794 5.772596 8.255029 14.950429 6.406840 43 H 6.101664 5.247175 7.413233 14.648394 6.134200 44 H 3.278208 3.907052 3.767495 10.646655 4.105195 45 H 2.596549 4.192451 2.685324 8.939497 3.798378 46 H 5.619709 7.053535 2.930185 9.537881 6.699500 47 H 6.658084 7.845083 3.443716 10.479561 7.723107 48 H 5.901774 6.797163 4.136751 11.234225 6.777464 11 12 13 14 15 11 C 0.000000 12 C 2.507492 0.000000 13 C 3.426939 1.547503 0.000000 14 C 4.698550 2.530397 1.561129 0.000000 15 C 5.861104 3.896546 2.548969 1.529006 0.000000 16 C 5.369033 2.891653 2.505608 1.499202 2.477743 17 C 7.061174 4.642928 4.775894 3.903957 4.685753 18 C 6.700543 4.260868 4.244026 3.657666 4.329550 19 C 10.726451 8.843506 8.896630 8.886679 9.195240 20 C 7.537190 5.240658 5.257459 4.914580 5.441766 21 C 8.495603 6.283383 6.501562 6.128396 6.734157 22 C 9.452811 7.360910 7.564884 7.319991 7.836862 23 C 9.557523 7.552629 7.597669 7.512104 7.872102 24 C 8.716505 6.711583 6.566866 6.564449 6.804929 25 C 7.673558 5.513277 5.313587 5.206451 5.503874 26 C 3.272106 2.526763 1.516911 2.515673 3.005902 27 C 3.979678 3.630198 2.524335 3.557450 3.574427 28 C 4.563795 4.767140 3.792832 4.698192 4.578841 29 C 4.595422 5.104092 4.332911 5.070867 5.084128 30 C 3.987305 4.385670 3.832032 4.403618 4.703268 31 C 3.276386 3.084968 2.547517 3.130451 3.707538 32 H 3.119893 4.447628 5.127865 6.640191 7.571823 33 H 1.077384 2.827669 3.677450 4.707319 5.882589 34 H 4.652850 2.617256 1.920181 2.505692 3.040647 35 H 4.650622 2.758516 2.158495 1.090113 2.155236 36 H 7.931846 5.585965 5.826697 4.937436 5.690537 37 H 8.646694 6.439009 6.792858 6.298264 7.021404 38 H 10.263876 8.222161 8.525281 8.251429 8.816784 39 H 9.039377 7.172847 6.907086 7.035375 7.137379 40 H 7.155908 5.029578 4.594401 4.575025 4.723021 41 H 4.471113 3.882941 2.718491 3.785194 3.665336 42 H 5.418765 6.151035 5.412202 6.114644 6.041178 43 H 4.457495 5.044655 4.676066 5.090824 5.453520 44 H 2.653066 1.086915 2.180419 2.667932 4.137288 45 H 3.279074 1.087603 2.157068 2.840149 4.205569 46 H 6.161892 4.167622 2.765959 2.155793 1.088097 47 H 6.755826 4.689156 3.499580 2.165697 1.088619 48 H 5.811346 4.236012 2.803070 2.164681 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.425410 0.000000 18 C 2.222774 1.367128 0.000000 19 C 7.717339 6.598690 5.686107 0.000000 20 C 3.586004 2.530526 1.466151 4.220047 0.000000 21 C 4.711679 3.019426 2.496237 3.709493 1.398137 22 C 5.962641 4.395018 3.763841 2.447143 2.416661 23 C 6.306148 5.195535 4.258302 1.427813 2.792235 24 C 5.521384 4.933842 3.752535 2.448201 2.416609 25 C 4.140995 3.756435 2.478202 3.711443 1.397559 26 C 3.835266 6.192552 5.728590 10.280596 6.745022 27 C 4.832324 7.195244 6.543431 10.566942 7.381754 28 C 6.074867 8.472251 7.887048 11.912207 8.757767 29 C 6.521071 8.908563 8.512574 12.927075 9.528911 30 C 5.824396 8.126203 7.909459 12.702179 9.051467 31 C 4.494979 6.773401 6.558165 11.442463 7.717279 32 H 7.039822 8.459042 7.685552 10.041066 7.979473 33 H 5.485204 7.208760 7.030510 11.452485 8.019827 34 H 2.503648 4.249299 3.238408 7.107533 3.831384 35 H 2.116673 4.255869 4.324773 9.777414 5.690272 36 H 3.480404 1.076056 2.205487 6.594695 2.930945 37 H 4.819552 2.726491 2.720137 4.572629 2.154178 38 H 6.849998 5.056392 4.635802 2.664716 3.396907 39 H 6.159561 5.870822 4.619177 2.667141 3.396640 40 H 3.755862 4.023293 2.673796 4.583905 2.142620 41 H 4.855595 7.116030 6.287208 9.838419 6.944580 42 H 7.578585 9.968316 9.584856 13.950864 10.597862 43 H 6.467107 8.670225 8.595816 13.570311 9.808509 44 H 3.050649 4.666843 4.602587 9.546740 5.747199 45 H 2.621847 3.920333 3.444845 7.860540 4.307032 46 H 2.745747 4.790409 4.148542 8.479543 5.022496 47 H 2.700177 4.528989 4.396959 9.376824 5.560219 48 H 3.427234 5.715117 5.378399 10.156573 6.479541 21 22 23 24 25 21 C 0.000000 22 C 1.381194 0.000000 23 C 2.404696 1.398172 0.000000 24 C 2.780672 2.419160 1.396986 0.000000 25 C 2.407824 2.781466 2.405197 1.382456 0.000000 26 C 8.010435 9.054307 9.017919 7.917492 6.705583 27 C 8.711330 9.629379 9.397468 8.181068 7.086258 28 C 10.088212 11.011383 10.762531 9.527848 8.452554 29 C 10.816224 11.836499 11.716788 10.542359 9.389638 30 C 10.267541 11.381434 11.422415 10.346405 9.112536 31 C 8.909739 10.042602 10.138070 9.111330 7.850443 32 H 8.859747 9.422973 9.178480 8.326519 7.691869 33 H 8.965820 10.018721 10.224590 9.407388 8.281646 34 H 5.161850 6.039015 5.864706 4.735541 3.559333 35 H 6.795792 8.059337 8.379486 7.516667 6.144860 36 H 2.916151 4.237659 5.263255 5.278198 4.283536 37 H 1.081002 2.127648 3.379902 3.861484 3.391662 38 H 2.141451 1.080256 2.149756 3.396617 3.861688 39 H 3.860971 3.396955 2.148863 1.080315 2.142152 40 H 3.384470 3.861224 3.385783 2.138435 1.079798 41 H 8.297449 9.103380 8.738240 7.465193 6.468033 42 H 11.891423 12.903189 12.758015 11.564120 10.430532 43 H 10.972627 12.136847 12.263519 11.238048 9.974277 44 H 6.687979 7.863541 8.214873 7.471970 6.225770 45 H 5.276123 6.330533 6.569935 5.821138 4.657019 46 H 6.378089 7.351711 7.219047 6.058799 4.838039 47 H 6.761593 7.902706 8.040231 7.066813 5.765405 48 H 7.788485 8.875643 8.857913 7.737283 6.466774 26 27 28 29 30 26 C 0.000000 27 C 1.390842 0.000000 28 C 2.398655 1.382612 0.000000 29 C 2.816027 2.424465 1.382412 0.000000 30 C 2.437074 2.783414 2.377692 1.387731 0.000000 31 C 1.389658 2.373258 2.711950 2.385199 1.380110 32 H 5.183491 5.182821 5.782352 6.348289 6.342698 33 H 3.340237 4.224858 4.646635 4.370498 3.508221 34 H 3.183017 3.590407 4.972396 5.854282 5.615973 35 H 2.705437 3.936473 4.874055 4.942963 4.030480 36 H 7.235958 8.264000 9.534042 9.935008 9.104284 37 H 8.304145 9.142862 10.501378 11.113229 10.441420 38 H 10.027458 10.649606 12.032208 12.824552 12.320928 39 H 8.147592 8.229615 9.529093 10.638430 10.582166 40 H 5.892508 6.152817 7.500167 8.492548 8.312012 41 H 2.140567 1.078112 2.142557 3.396468 3.861432 42 H 3.895370 3.394929 2.139103 1.079619 2.158967 43 H 3.399962 3.862728 3.372343 2.159775 1.079916 44 H 2.887012 4.182731 5.160535 5.220509 4.249730 45 H 3.444928 4.433607 5.670266 6.125476 5.453000 46 H 3.359198 3.616849 4.722814 5.487935 5.324370 47 H 3.998257 4.617605 5.529447 5.916083 5.449249 48 H 2.664535 3.043429 3.800998 4.218036 3.951756 31 32 33 34 35 31 C 0.000000 32 H 5.784924 0.000000 33 H 2.897887 4.150035 0.000000 34 H 4.418031 5.319484 5.200118 0.000000 35 H 2.795796 7.020207 4.412446 3.510863 0.000000 36 H 7.755260 9.303775 8.052668 5.284449 5.196721 37 H 9.066026 9.275544 9.017813 5.699260 6.814707 38 H 10.967943 10.217436 10.811805 7.063268 8.930245 39 H 9.418743 8.366770 9.793717 5.001718 8.048085 40 H 7.106895 7.203048 7.770247 2.753760 5.593368 41 H 3.357589 5.080154 4.917396 3.149792 4.415068 42 H 3.376613 7.039586 5.143383 6.903033 5.941012 43 H 2.128565 7.028477 3.755588 6.533559 4.520532 44 H 2.960269 5.149506 2.562771 3.526834 2.457740 45 H 4.132077 4.662043 3.720874 2.376763 3.251344 46 H 4.351174 7.430387 6.361104 2.581154 3.053566 47 H 4.501218 8.586115 6.690164 3.872755 2.513856 48 H 3.199968 7.619237 5.749625 3.675949 2.478455 36 37 38 39 40 36 H 0.000000 37 H 2.283559 0.000000 38 H 4.694997 2.453451 0.000000 39 H 6.291091 4.941749 4.287088 0.000000 40 H 4.752802 4.282704 4.941461 2.469768 0.000000 41 H 8.189366 8.841135 10.147735 7.409402 5.483276 42 H 10.990028 12.191733 13.895885 11.621841 9.514023 43 H 9.595147 11.060879 13.042045 11.528060 9.220039 44 H 5.530401 6.675686 8.659990 8.024449 5.823817 45 H 4.820560 5.442115 7.169040 6.361085 4.323328 46 H 5.807049 6.822092 8.376479 6.278600 3.953116 47 H 5.430835 6.960029 8.834577 7.472830 5.096736 48 H 6.718934 8.081147 9.867296 7.989589 5.618341 41 42 43 44 45 41 H 0.000000 42 H 4.275929 0.000000 43 H 4.940800 2.519934 0.000000 44 H 4.640669 6.229936 4.702391 0.000000 45 H 4.474392 7.182396 6.118840 1.768791 0.000000 46 H 3.382043 6.440513 6.187227 4.648653 4.319710 47 H 4.731611 6.820511 6.074854 4.775409 4.899777 48 H 3.324440 5.108107 4.707147 4.427838 4.770879 46 47 48 46 H 0.000000 47 H 1.770494 0.000000 48 H 1.767592 1.767883 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393428 0.0703517 0.0656439 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.7057492899 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.6659267347 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65150.chk" B after Tr= 0.000026 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= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 3019 2808. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2729 376. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54787844 A.U. after 4 cycles NFock= 4 Conv=0.81D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000296 0.000000513 -0.000000550 2 9 0.000000963 0.000001057 0.000000255 3 9 0.000000943 0.000000786 0.000000509 4 8 0.000000075 0.000000069 0.000000066 5 7 0.000000885 -0.000000445 0.000000870 6 7 0.000000370 -0.000000339 0.000000823 7 7 0.000001510 -0.000000107 0.000001432 8 7 -0.000000404 0.000000002 -0.000000529 9 7 -0.000002165 -0.000002300 -0.000000581 10 6 0.000000936 -0.000000487 0.000001061 11 6 0.000001258 0.000000114 0.000000947 12 6 0.000000557 0.000000336 0.000000383 13 6 0.000000366 0.000000080 0.000000111 14 6 0.000000046 0.000000698 -0.000000269 15 6 -0.000000091 0.000000810 -0.000000617 16 6 -0.000000138 0.000000313 -0.000000331 17 6 -0.000000871 0.000000041 -0.000000604 18 6 -0.000000708 -0.000000146 -0.000000652 19 6 -0.000001781 -0.000001863 -0.000000437 20 6 -0.000000995 -0.000000707 -0.000000436 21 6 -0.000001302 -0.000000929 -0.000000472 22 6 -0.000001649 -0.000001304 -0.000000554 23 6 -0.000001509 -0.000001617 -0.000000493 24 6 -0.000001262 -0.000001289 -0.000000457 25 6 -0.000001065 -0.000000776 -0.000000596 26 6 0.000000610 0.000000690 0.000000283 27 6 0.000000690 0.000000575 0.000000272 28 6 0.000001179 0.000000761 0.000000302 29 6 0.000001229 0.000001210 0.000000493 30 6 0.000001277 0.000001287 0.000000382 31 6 0.000001013 0.000000984 0.000000303 32 1 0.000000927 -0.000000836 0.000001388 33 1 0.000001165 0.000000425 0.000000880 34 1 -0.000000132 -0.000000151 -0.000000027 35 1 0.000000331 0.000000906 -0.000000275 36 1 -0.000000865 -0.000000008 -0.000000797 37 1 -0.000001170 -0.000000839 -0.000000622 38 1 -0.000001711 -0.000001533 -0.000000602 39 1 -0.000001368 -0.000001395 -0.000000454 40 1 -0.000000894 -0.000000647 -0.000000415 41 1 0.000000472 0.000000271 0.000000243 42 1 0.000001543 0.000001388 0.000000544 43 1 0.000001534 0.000001513 0.000000454 44 1 0.000000575 0.000000375 0.000000345 45 1 0.000000201 -0.000000159 0.000000297 46 1 -0.000000224 0.000000571 -0.000000560 47 1 -0.000000198 0.000001034 -0.000000830 48 1 0.000000142 0.000001069 -0.000000484 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002300 RMS 0.000000863 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 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= 2.96D-11 DEPred=-2.43D-11 R=-1.22D+00 Trust test=-1.22D+00 RLast= 1.53D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 ITU= -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 0 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 0 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00173 0.00196 0.00310 0.00371 0.00691 Eigenvalues --- 0.00860 0.01142 0.01376 0.01700 0.01776 Eigenvalues --- 0.01839 0.01878 0.01945 0.02113 0.02127 Eigenvalues --- 0.02183 0.02194 0.02222 0.02231 0.02237 Eigenvalues --- 0.02247 0.02257 0.02267 0.02281 0.02296 Eigenvalues --- 0.02310 0.02319 0.02320 0.02335 0.02404 Eigenvalues --- 0.02503 0.02589 0.02658 0.03770 0.04565 Eigenvalues --- 0.04861 0.05001 0.05392 0.05463 0.05590 Eigenvalues --- 0.05706 0.06019 0.06601 0.06758 0.07133 Eigenvalues --- 0.07617 0.08081 0.08322 0.09526 0.12798 Eigenvalues --- 0.15292 0.15551 0.15887 0.15922 0.15996 Eigenvalues --- 0.16001 0.16001 0.16003 0.16006 0.16021 Eigenvalues --- 0.16031 0.16130 0.16233 0.16700 0.17182 Eigenvalues --- 0.19021 0.19625 0.20968 0.22059 0.22245 Eigenvalues --- 0.22712 0.23006 0.23139 0.23777 0.24111 Eigenvalues --- 0.24488 0.24647 0.24897 0.25001 0.25008 Eigenvalues --- 0.25607 0.25786 0.26023 0.26425 0.27438 Eigenvalues --- 0.29720 0.29863 0.30634 0.30965 0.32535 Eigenvalues --- 0.33769 0.34294 0.34803 0.34988 0.35047 Eigenvalues --- 0.35136 0.35329 0.35526 0.35894 0.35955 Eigenvalues --- 0.35992 0.36022 0.36034 0.36084 0.36179 Eigenvalues --- 0.36504 0.36575 0.36637 0.37341 0.38356 Eigenvalues --- 0.39233 0.41306 0.41933 0.42929 0.43212 Eigenvalues --- 0.43499 0.44250 0.46140 0.46472 0.47200 Eigenvalues --- 0.47266 0.47540 0.48007 0.48353 0.48635 Eigenvalues --- 0.48856 0.50051 0.51082 0.52332 0.52822 Eigenvalues --- 0.53079 0.53695 0.54955 0.56202 0.60955 Eigenvalues --- 0.64658 0.68365 1.29424 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 152 151 150 149 148 147 146 145 144 143 RFO step: Lambda=-6.61198163D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.40771 0.59229 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003137 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27545 0.00000 -0.00000 0.00000 0.00000 3.27545 R2 3.23734 -0.00000 -0.00000 0.00000 -0.00000 3.23734 R3 2.56532 0.00000 0.00000 -0.00000 0.00000 2.56532 R4 2.53478 -0.00000 -0.00000 0.00000 -0.00000 2.53478 R5 2.65006 -0.00000 -0.00000 0.00000 -0.00000 2.65006 R6 1.83392 0.00000 0.00000 -0.00000 0.00000 1.83392 R7 2.54775 -0.00000 -0.00000 0.00000 -0.00000 2.54774 R8 2.54093 0.00000 0.00000 -0.00000 0.00000 2.54093 R9 2.72097 -0.00000 -0.00000 0.00000 -0.00000 2.72097 R10 2.49165 0.00000 0.00000 -0.00000 0.00000 2.49165 R11 2.56303 -0.00000 -0.00000 -0.00000 -0.00000 2.56303 R12 2.48691 0.00000 -0.00000 0.00000 -0.00000 2.48691 R13 2.45779 -0.00000 -0.00000 -0.00000 -0.00000 2.45779 R14 2.60049 0.00000 0.00000 0.00000 0.00000 2.60049 R15 2.18994 -0.00000 0.00000 0.00000 0.00000 2.18994 R16 2.03545 -0.00000 -0.00000 0.00000 -0.00000 2.03545 R17 2.03596 0.00000 0.00000 0.00000 0.00000 2.03596 R18 2.92436 0.00000 0.00000 -0.00000 0.00000 2.92436 R19 2.05397 0.00000 -0.00000 0.00000 -0.00000 2.05397 R20 2.05527 0.00000 -0.00000 -0.00000 -0.00000 2.05527 R21 2.95011 -0.00000 -0.00000 0.00000 -0.00000 2.95011 R22 2.86655 0.00000 0.00000 -0.00000 0.00000 2.86655 R23 2.88940 0.00000 0.00000 -0.00000 0.00000 2.88940 R24 2.83308 -0.00000 0.00000 0.00000 0.00000 2.83308 R25 2.06002 -0.00000 0.00000 0.00000 0.00000 2.06002 R26 2.05621 0.00000 0.00000 -0.00000 0.00000 2.05621 R27 2.05719 -0.00000 -0.00000 0.00000 -0.00000 2.05719 R28 2.05700 -0.00000 -0.00000 0.00000 -0.00000 2.05700 R29 2.58350 0.00000 0.00000 0.00000 0.00000 2.58350 R30 2.03345 -0.00000 -0.00000 0.00000 -0.00000 2.03345 R31 2.77062 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 0.000198 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-3.333900D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901150 8.086284 6.690734 2 9 0 -1.728370 11.014381 3.034128 3 9 0 2.309234 9.219944 -0.088455 4 8 0 1.183024 8.321560 4.465791 5 7 0 1.082103 11.276534 4.991512 6 7 0 2.353300 11.065667 5.388071 7 7 0 2.189111 12.999838 4.228910 8 7 0 -0.473191 7.322538 6.508629 9 7 0 3.562758 4.012995 12.045126 10 6 0 2.973046 12.125789 4.907899 11 6 0 1.006465 12.426896 4.299481 12 6 0 0.044187 10.308588 5.234527 13 6 0 0.064049 9.132851 4.228538 14 6 0 -1.251568 8.307417 4.386443 15 6 0 -1.243535 7.077580 3.477986 16 6 0 -1.419508 7.883121 5.814510 17 6 0 -2.169789 7.365898 8.062213 18 6 0 -0.873569 7.026030 7.791394 19 6 0 2.812861 4.525974 11.325765 20 6 0 0.072005 6.389152 8.713280 21 6 0 -0.186729 6.321753 10.085614 22 6 0 0.705724 5.710488 10.944438 23 6 0 1.886740 5.156824 10.440906 24 6 0 2.159058 5.225008 9.072416 25 6 0 1.257279 5.835933 8.221095 26 6 0 0.181200 9.636755 2.802573 27 6 0 1.215630 9.197573 1.983111 28 6 0 1.303583 9.659259 0.682832 29 6 0 0.394441 10.553037 0.148337 30 6 0 -0.638784 11.002663 0.958324 31 6 0 -0.723226 10.538856 2.255420 32 1 0 4.028621 12.277117 5.059661 33 1 0 0.081380 12.794391 3.887265 34 1 0 1.035049 7.887699 5.321171 35 1 0 -2.084295 8.956773 4.115794 36 1 0 -2.728246 7.215776 8.969675 37 1 0 -1.085720 6.764849 10.490641 38 1 0 0.501051 5.664425 12.004127 39 1 0 3.072601 4.797671 8.685243 40 1 0 1.460724 5.884190 7.161734 41 1 0 1.945489 8.504567 2.369602 42 1 0 0.500681 10.889586 -0.871969 43 1 0 -1.373828 11.707989 0.599933 44 1 0 -0.910520 10.826673 5.195703 45 1 0 0.187955 9.910934 6.236566 46 1 0 -0.383981 6.452761 3.711918 47 1 0 -2.151514 6.493595 3.618076 48 1 0 -1.181186 7.376828 2.433268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829071 0.000000 3 F 8.625004 5.410432 0.000000 4 O 4.656845 4.216297 4.776672 0.000000 5 N 5.378787 3.434943 5.616181 3.003072 0.000000 6 N 6.179231 4.712081 5.779358 3.122542 1.348209 7 N 7.490951 4.551505 5.739484 4.791097 2.185591 8 N 2.551755 5.222771 7.406994 2.813234 4.511615 9 N 9.329700 12.578296 13.263010 9.037322 10.424304 10 C 7.348624 5.181656 5.817915 4.227505 2.074583 11 C 6.310979 3.328008 5.588894 4.112495 1.344604 12 C 3.966634 2.912362 5.886402 2.415820 1.439876 13 C 3.993760 2.859989 4.866710 1.402351 2.492777 14 C 2.842495 3.063290 5.791091 2.435926 3.824628 15 C 3.753255 3.991300 5.470959 2.900247 5.032948 16 C 1.733293 4.198893 7.108841 2.963857 4.295420 17 C 1.713126 6.227995 9.483277 5.008882 5.941134 18 C 2.539030 6.266515 8.776988 4.119176 5.452593 19 C 8.173692 11.466187 12.351981 8.007627 9.417449 20 C 3.976255 7.542338 9.512577 4.796846 6.225621 21 C 4.691147 8.609348 10.869271 6.120284 7.218703 22 C 6.062009 9.830010 11.688125 7.001313 8.158423 23 C 6.750512 10.111397 11.294021 6.797998 8.233722 24 C 6.282119 9.224417 9.995181 5.635803 7.377980 25 C 4.969770 7.914230 9.033646 4.504016 6.329378 26 C 5.198331 2.365994 3.613904 2.345141 2.879576 27 C 6.351736 3.615600 2.342618 2.632899 3.659288 28 C 7.499927 4.069113 1.341349 4.014318 4.607533 29 C 7.729731 3.612056 2.345132 4.923592 4.944964 30 C 6.817924 2.344418 3.600646 4.775942 4.393525 31 C 5.516382 1.357507 4.053282 3.665506 3.359998 32 H 8.261065 6.232193 6.229422 4.908822 3.112520 33 H 6.238685 2.677961 5.791922 4.642686 2.127133 34 H 4.172385 4.758486 5.715110 0.970468 3.405157 35 H 2.838189 2.351688 6.086712 3.346844 4.021722 36 H 2.445659 7.117574 10.556638 6.066776 6.843558 37 H 4.413759 8.606457 11.378510 6.623396 7.436073 38 H 6.758144 10.679570 12.733491 8.021968 9.000564 39 H 7.104839 9.676357 9.854796 5.813094 7.718898 40 H 4.908869 7.316167 8.025738 3.644997 5.824997 41 H 6.506692 4.498666 2.585754 2.238046 3.911988 42 H 8.753595 4.499093 2.583111 5.962552 5.904929 43 H 7.248952 2.555797 4.497688 5.740231 5.050121 44 H 3.702358 2.318732 6.393022 3.345339 2.052953 45 H 3.616377 3.891722 6.706950 2.579131 2.052930 46 H 4.228225 4.803661 5.417891 2.552693 5.201495 47 H 3.541163 4.577942 6.408559 3.896053 5.934569 48 H 4.646248 3.727229 4.683929 3.257784 5.184091 6 7 8 9 10 6 N 0.000000 7 N 2.260892 0.000000 8 N 4.822418 6.672085 0.000000 9 N 9.773400 11.989308 7.608860 0.000000 10 C 1.318526 1.356297 6.124550 10.821516 0.000000 11 C 2.202711 1.316014 5.755362 11.718506 2.080451 12 C 2.434902 3.585358 3.287479 9.919632 3.462243 13 C 3.212625 4.412423 2.960520 9.977622 4.228649 14 C 4.648254 5.820816 2.465671 10.013751 5.718325 15 C 5.700042 6.886225 3.136595 10.290190 6.731168 16 C 4.954244 6.458874 1.300605 8.866873 6.173873 17 C 6.426325 8.089222 2.300858 7.743878 7.684726 18 C 5.701518 7.599848 1.376120 6.844970 7.008462 19 C 8.845055 11.070718 6.467125 1.158867 9.948461 20 C 6.175040 8.263951 2.455389 5.378910 7.470340 21 C 7.143065 9.194696 3.725380 4.819616 8.395223 22 C 7.890860 10.021646 4.864663 3.500805 9.095969 23 C 7.788661 10.009655 5.071725 2.586678 8.964414 24 C 6.908360 9.160156 4.231002 3.503762 8.101023 25 C 6.047925 8.253932 2.852553 4.823023 7.313235 26 C 3.666689 4.168509 4.417996 11.335184 4.292096 27 C 4.046952 4.522002 5.181523 11.559974 4.496370 28 C 5.021868 4.951595 6.523580 12.887431 5.169339 29 C 5.617360 5.085150 7.186252 13.940730 5.637037 30 C 5.345951 4.762607 6.661579 13.763197 5.468626 31 C 4.422222 4.293345 5.338259 12.521776 4.818343 32 H 2.093362 2.143891 6.849356 10.830949 1.077111 33 H 3.225294 2.145101 6.092641 12.481330 3.138543 34 H 3.441183 5.353397 2.001062 8.161753 4.678465 35 H 5.075270 5.883976 3.315425 10.918079 6.020531 36 H 7.312431 8.950454 3.339673 7.700191 8.550496 37 H 7.507338 9.423847 4.067263 5.621163 8.739581 38 H 8.739361 10.821822 5.822283 3.478930 9.910421 39 H 7.118743 9.376300 4.866748 3.484937 8.244971 40 H 5.548899 7.730748 2.497081 5.636261 6.806207 41 H 3.979534 4.870712 4.937484 10.789140 4.540052 42 H 6.530796 5.772601 8.255028 14.950423 6.406844 43 H 6.101666 5.247179 7.413232 14.648387 6.134203 44 H 3.278208 3.907051 3.767492 10.646644 4.105195 45 H 2.596549 4.192450 2.685317 8.939483 3.798378 46 H 5.619706 7.053532 2.930199 9.537901 6.699497 47 H 6.658083 7.845084 3.443721 10.479573 7.723107 48 H 5.901778 6.797167 4.136759 11.234242 6.777468 11 12 13 14 15 11 C 0.000000 12 C 2.507492 0.000000 13 C 3.426939 1.547503 0.000000 14 C 4.698551 2.530397 1.561129 0.000000 15 C 5.861104 3.896547 2.548969 1.529006 0.000000 16 C 5.369036 2.891656 2.505609 1.499202 2.477742 17 C 7.061193 4.642944 4.775901 3.903956 4.685746 18 C 6.700548 4.260873 4.244028 3.657667 4.329552 19 C 10.726430 8.843494 8.896625 8.886681 9.195253 20 C 7.537188 5.240657 5.257458 4.914581 5.441772 21 C 8.495636 6.283409 6.501578 6.128401 6.734157 22 C 9.452833 7.360927 7.564895 7.319996 7.836866 23 C 9.557507 7.552620 7.597665 7.512106 7.872114 24 C 8.716455 6.711548 6.566846 6.564447 6.804948 25 C 7.673510 5.513241 5.313565 5.206448 5.503893 26 C 3.272107 2.526763 1.516911 2.515673 3.005900 27 C 3.979680 3.630198 2.524335 3.557449 3.574425 28 C 4.563797 4.767140 3.792832 4.698192 4.578838 29 C 4.595424 5.104092 4.332911 5.070867 5.084125 30 C 3.987307 4.385669 3.832032 4.403618 4.703265 31 C 3.276388 3.084967 2.547517 3.130451 3.707535 32 H 3.119893 4.447628 5.127865 6.640190 7.571823 33 H 1.077384 2.827669 3.677451 4.707320 5.882588 34 H 4.652846 2.617254 1.920180 2.505693 3.040653 35 H 4.650623 2.758514 2.158494 1.090114 2.155236 36 H 7.931869 5.585983 5.826703 4.937435 5.690528 37 H 8.646761 6.439062 6.792889 6.298274 7.021398 38 H 10.263919 8.222193 8.525300 8.251435 8.816783 39 H 9.039297 7.172792 6.907053 7.035370 7.137404 40 H 7.155826 5.029513 4.594360 4.575019 4.723049 41 H 4.471114 3.882941 2.718491 3.785193 3.665334 42 H 5.418767 6.151035 5.412202 6.114644 6.041174 43 H 4.457497 5.044655 4.676066 5.090824 5.453517 44 H 2.653066 1.086915 2.180419 2.667933 4.137288 45 H 3.279073 1.087603 2.157068 2.840149 4.205570 46 H 6.161888 4.167622 2.765956 2.155793 1.088097 47 H 6.755828 4.689157 3.499580 2.165697 1.088619 48 H 5.811347 4.236013 2.803073 2.164681 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.425409 0.000000 18 C 2.222775 1.367128 0.000000 19 C 7.717340 6.598693 5.686108 0.000000 20 C 3.586004 2.530526 1.466151 4.220048 0.000000 21 C 4.711682 3.019424 2.496237 3.709493 1.398137 22 C 5.962643 4.395018 3.763842 2.447143 2.416661 23 C 6.306149 5.195538 4.258303 1.427813 2.792236 24 C 5.521382 4.933847 3.752536 2.448201 2.416609 25 C 4.140993 3.756439 2.478202 3.711443 1.397559 26 C 3.835266 6.192557 5.728592 10.280590 6.745022 27 C 4.832324 7.195247 6.543432 10.566938 7.381753 28 C 6.074867 8.472254 7.887049 11.912202 8.757767 29 C 6.521071 8.908567 8.512576 12.927070 9.528911 30 C 5.824398 8.126209 7.909462 12.702173 9.051467 31 C 4.494981 6.773408 6.558168 11.442458 7.717279 32 H 7.039823 8.459059 7.685554 10.041034 7.979466 33 H 5.485209 7.208779 7.030515 11.452467 8.019826 34 H 2.503648 4.249302 3.238410 7.107529 3.831383 35 H 2.116673 4.255869 4.324773 9.777413 5.690271 36 H 3.480403 1.076056 2.205488 6.594700 2.930948 37 H 4.819559 2.726486 2.720139 4.572628 2.154179 38 H 6.850001 5.056390 4.635802 2.664716 3.396907 39 H 6.159558 5.870827 4.619178 2.667142 3.396641 40 H 3.755859 4.023300 2.673797 4.583905 2.142620 41 H 4.855593 7.116031 6.287208 9.838414 6.944579 42 H 7.578585 9.968320 9.584857 13.950859 10.597861 43 H 6.467110 8.670232 8.595819 13.570305 9.808510 44 H 3.050654 4.666862 4.602594 9.546730 5.747200 45 H 2.621849 3.920351 3.444851 7.860527 4.307030 46 H 2.745750 4.790407 4.148550 8.479563 5.022509 47 H 2.700174 4.528974 4.396956 9.376835 5.560221 48 H 3.427233 5.715110 5.378402 10.156589 6.479549 21 22 23 24 25 21 C 0.000000 22 C 1.381194 0.000000 23 C 2.404696 1.398172 0.000000 24 C 2.780672 2.419160 1.396986 0.000000 25 C 2.407824 2.781465 2.405197 1.382456 0.000000 26 C 8.010450 9.054318 9.017915 7.917473 6.705563 27 C 8.711344 9.629390 9.397464 8.181050 7.086240 28 C 10.088225 11.011394 10.762528 9.527830 8.452536 29 C 10.816238 11.836510 11.716785 10.542341 9.389620 30 C 10.267556 11.381445 11.422411 10.346387 9.112518 31 C 8.909755 10.042613 10.138066 9.111311 7.850424 32 H 8.859782 9.422997 9.178454 8.326447 7.691804 33 H 8.965850 10.018742 10.224577 9.407343 8.281603 34 H 5.161865 6.039026 5.864703 4.735521 3.559309 35 H 6.795796 8.059340 8.379485 7.516663 6.144856 36 H 2.916146 4.237657 5.263259 5.278206 4.283544 37 H 1.081002 2.127647 3.379901 3.861484 3.391662 38 H 2.141451 1.080256 2.149756 3.396617 3.861688 39 H 3.860971 3.396955 2.148863 1.080315 2.142152 40 H 3.384470 3.861223 3.385782 2.138434 1.079798 41 H 8.297462 9.103390 8.738237 7.465175 6.468014 42 H 11.891436 12.903200 12.758011 11.564102 10.430515 43 H 10.972643 12.136859 12.263516 11.238029 9.974260 44 H 6.688006 7.863559 8.214865 7.471940 6.225740 45 H 5.276152 6.330553 6.569924 5.821100 4.656977 46 H 6.378094 7.351719 7.219066 6.058826 4.838066 47 H 6.761580 7.902699 8.040240 7.066837 5.765429 48 H 7.788488 8.875649 8.857927 7.737303 6.466793 26 27 28 29 30 26 C 0.000000 27 C 1.390842 0.000000 28 C 2.398655 1.382612 0.000000 29 C 2.816027 2.424465 1.382412 0.000000 30 C 2.437074 2.783414 2.377692 1.387731 0.000000 31 C 1.389658 2.373258 2.711950 2.385199 1.380110 32 H 5.183493 5.182824 5.782356 6.348293 6.342702 33 H 3.340237 4.224858 4.646636 4.370499 3.508222 34 H 3.183017 3.590407 4.972396 5.854282 5.615973 35 H 2.705438 3.936473 4.874056 4.942965 4.030482 36 H 7.235963 8.264003 9.534045 9.935012 9.104290 37 H 8.304175 9.142889 10.501404 11.113257 10.441450 38 H 10.027478 10.649625 12.032226 12.824572 12.320948 39 H 8.147560 8.229583 9.529063 10.638399 10.582135 40 H 5.892471 6.152781 7.500134 8.492516 8.311979 41 H 2.140567 1.078112 2.142557 3.396468 3.861432 42 H 3.895370 3.394929 2.139103 1.079619 2.158967 43 H 3.399962 3.862728 3.372343 2.159775 1.079916 44 H 2.887011 4.182730 5.160534 5.220508 4.249729 45 H 3.444928 4.433607 5.670266 6.125476 5.453000 46 H 3.359190 3.616839 4.722803 5.487924 5.324361 47 H 3.998257 4.617604 5.529447 5.916083 5.449250 48 H 2.664536 3.043432 3.800999 4.218033 3.951751 31 32 33 34 35 31 C 0.000000 32 H 5.784926 0.000000 33 H 2.897888 4.150035 0.000000 34 H 4.418031 5.319478 5.200115 0.000000 35 H 2.795798 7.020207 4.412447 3.510863 0.000000 36 H 7.755268 9.303796 8.052691 5.284453 5.196720 37 H 9.066058 9.275620 9.017876 5.699287 6.814716 38 H 10.967963 10.217487 10.811845 7.063285 8.930250 39 H 9.418711 8.366656 9.793647 5.001686 8.048078 40 H 7.106861 7.202939 7.770175 2.753710 5.593360 41 H 3.357589 5.080156 4.917397 3.149792 4.415068 42 H 3.376613 7.039590 5.143384 6.903033 5.941014 43 H 2.128565 7.028480 3.755590 6.533559 4.520534 44 H 2.960268 5.149506 2.562770 3.526833 2.457738 45 H 4.132077 4.662042 3.720873 2.376761 3.251341 46 H 4.351166 7.430383 6.361100 2.581161 3.053565 47 H 4.501219 8.586115 6.690166 3.872757 2.513859 48 H 3.199964 7.619243 5.749623 3.675959 2.478452 36 37 38 39 40 36 H 0.000000 37 H 2.283542 0.000000 38 H 4.694992 2.453449 0.000000 39 H 6.291101 4.941749 4.287088 0.000000 40 H 4.752814 4.282704 4.941461 2.469767 0.000000 41 H 8.189367 8.841160 10.147752 7.409371 5.483238 42 H 10.990031 12.191760 13.895904 11.621811 9.513992 43 H 9.595154 11.060910 13.042065 11.528029 9.220008 44 H 5.530422 6.675738 8.660022 8.024401 5.823763 45 H 4.820580 5.442174 7.169074 6.361026 4.323256 46 H 5.807046 6.822091 8.376484 6.278633 3.953156 47 H 5.430817 6.960003 8.834561 7.472865 5.096778 48 H 6.718925 8.081144 9.867299 7.989615 5.618367 41 42 43 44 45 41 H 0.000000 42 H 4.275929 0.000000 43 H 4.940800 2.519933 0.000000 44 H 4.640669 6.229935 4.702390 0.000000 45 H 4.474393 7.182396 6.118840 1.768791 0.000000 46 H 3.382033 6.440502 6.187218 4.648653 4.319713 47 H 4.731610 6.820512 6.074857 4.775410 4.899777 48 H 3.324446 5.108105 4.707141 4.427837 4.770882 46 47 48 46 H 0.000000 47 H 1.770494 0.000000 48 H 1.767593 1.767883 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393424 0.0703519 0.0656439 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.7056369590 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.6658144086 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65150.chk" B after Tr= -0.000016 -0.000011 0.000014 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 2240 260. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2407 1384. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54787844 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 -0.000000280 0.000000531 -0.000000615 2 9 0.000000982 0.000001056 0.000000250 3 9 0.000001022 0.000000759 0.000000445 4 8 0.000000101 0.000000016 0.000000067 5 7 0.000000695 0.000000035 0.000000656 6 7 0.000000734 -0.000000537 0.000000935 7 7 0.000001137 -0.000000193 0.000001259 8 7 -0.000000442 -0.000000077 -0.000000315 9 7 -0.000002071 -0.000002312 -0.000000492 10 6 0.000001006 -0.000000557 0.000001235 11 6 0.000001159 0.000000141 0.000000962 12 6 0.000000427 0.000000068 0.000000359 13 6 0.000000341 0.000000386 0.000000091 14 6 0.000000120 0.000000629 -0.000000280 15 6 -0.000000060 0.000000830 -0.000000575 16 6 -0.000000298 0.000000404 -0.000000476 17 6 -0.000000578 0.000000013 -0.000000658 18 6 -0.000000726 -0.000000258 -0.000000419 19 6 -0.000001901 -0.000001914 -0.000000551 20 6 -0.000001037 -0.000000642 -0.000000595 21 6 -0.000001228 -0.000000902 -0.000000616 22 6 -0.000001510 -0.000001323 -0.000000561 23 6 -0.000001596 -0.000001495 -0.000000560 24 6 -0.000001388 -0.000001262 -0.000000494 25 6 -0.000001095 -0.000000865 -0.000000406 26 6 0.000000688 0.000000635 0.000000205 27 6 0.000000677 0.000000577 0.000000287 28 6 0.000000970 0.000000850 0.000000428 29 6 0.000001312 0.000001174 0.000000468 30 6 0.000001293 0.000001250 0.000000418 31 6 0.000000999 0.000000968 0.000000296 32 1 0.000001007 -0.000000821 0.000001408 33 1 0.000001354 0.000000390 0.000000954 34 1 -0.000000136 -0.000000149 -0.000000024 35 1 0.000000312 0.000000897 -0.000000264 36 1 -0.000000856 -0.000000033 -0.000000755 37 1 -0.000001195 -0.000000765 -0.000000601 38 1 -0.000001689 -0.000001503 -0.000000616 39 1 -0.000001422 -0.000001413 -0.000000422 40 1 -0.000000912 -0.000000675 -0.000000427 41 1 0.000000461 0.000000303 0.000000237 42 1 0.000001539 0.000001386 0.000000560 43 1 0.000001519 0.000001517 0.000000459 44 1 0.000000629 0.000000362 0.000000332 45 1 0.000000231 -0.000000134 0.000000296 46 1 -0.000000247 0.000000570 -0.000000574 47 1 -0.000000224 0.000001031 -0.000000831 48 1 0.000000175 0.000001055 -0.000000480 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002312 RMS 0.000000860 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 0.000000026 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= -1.73D-11 DEPred=-3.33D-11 R= 5.18D-01 Trust test= 5.18D-01 RLast= 9.04D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 0 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 ITU= 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00173 0.00196 0.00310 0.00371 0.00691 Eigenvalues --- 0.00860 0.01142 0.01376 0.01700 0.01776 Eigenvalues --- 0.01839 0.01878 0.01945 0.02113 0.02127 Eigenvalues --- 0.02183 0.02194 0.02222 0.02231 0.02237 Eigenvalues --- 0.02247 0.02257 0.02267 0.02281 0.02296 Eigenvalues --- 0.02310 0.02319 0.02320 0.02335 0.02404 Eigenvalues --- 0.02503 0.02589 0.02658 0.03770 0.04565 Eigenvalues --- 0.04861 0.05001 0.05392 0.05463 0.05590 Eigenvalues --- 0.05706 0.06019 0.06601 0.06758 0.07133 Eigenvalues --- 0.07617 0.08081 0.08322 0.09526 0.12798 Eigenvalues --- 0.15292 0.15551 0.15887 0.15922 0.15996 Eigenvalues --- 0.16001 0.16001 0.16003 0.16006 0.16021 Eigenvalues --- 0.16031 0.16130 0.16233 0.16700 0.17182 Eigenvalues --- 0.19021 0.19625 0.20968 0.22059 0.22245 Eigenvalues --- 0.22712 0.23006 0.23139 0.23777 0.24111 Eigenvalues --- 0.24488 0.24647 0.24897 0.25001 0.25008 Eigenvalues --- 0.25607 0.25786 0.26023 0.26425 0.27438 Eigenvalues --- 0.29720 0.29863 0.30634 0.30965 0.32535 Eigenvalues --- 0.33769 0.34294 0.34803 0.34988 0.35047 Eigenvalues --- 0.35136 0.35329 0.35526 0.35894 0.35955 Eigenvalues --- 0.35992 0.36022 0.36034 0.36084 0.36179 Eigenvalues --- 0.36504 0.36575 0.36637 0.37341 0.38356 Eigenvalues --- 0.39233 0.41306 0.41933 0.42929 0.43212 Eigenvalues --- 0.43499 0.44250 0.46140 0.46472 0.47200 Eigenvalues --- 0.47266 0.47540 0.48007 0.48353 0.48635 Eigenvalues --- 0.48856 0.50051 0.51082 0.52332 0.52822 Eigenvalues --- 0.53079 0.53695 0.54955 0.56202 0.60955 Eigenvalues --- 0.64658 0.68365 1.29424 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 153 152 151 150 149 148 147 146 145 144 RFO step: Lambda=-1.38092552D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.69227 0.30773 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001001 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27545 -0.00000 -0.00000 -0.00000 -0.00000 3.27545 R2 3.23734 0.00000 0.00000 0.00000 0.00000 3.23734 R3 2.56532 -0.00000 -0.00000 0.00000 0.00000 2.56532 R4 2.53478 0.00000 0.00000 -0.00000 0.00000 2.53478 R5 2.65006 0.00000 0.00000 -0.00000 -0.00000 2.65006 R6 1.83392 0.00000 -0.00000 0.00000 0.00000 1.83392 R7 2.54774 0.00000 0.00000 -0.00000 0.00000 2.54775 R8 2.54093 -0.00000 -0.00000 0.00000 -0.00000 2.54093 R9 2.72097 0.00000 0.00000 -0.00000 0.00000 2.72097 R10 2.49165 0.00000 -0.00000 0.00000 0.00000 2.49165 R11 2.56303 0.00000 0.00000 0.00000 0.00000 2.56303 R12 2.48691 -0.00000 0.00000 -0.00000 -0.00000 2.48691 R13 2.45779 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-0.00000 -0.00000 0.00048 D98 -3.13370 0.00000 -0.00000 0.00000 -0.00000 -3.13370 D99 3.13956 -0.00000 -0.00000 -0.00000 -0.00000 3.13956 D100 0.00539 0.00000 -0.00000 0.00000 -0.00000 0.00539 D101 3.13400 0.00000 0.00000 0.00000 0.00000 3.13400 D102 -0.01415 0.00000 -0.00000 0.00000 0.00000 -0.01415 D103 -0.00351 0.00000 -0.00000 0.00000 -0.00000 -0.00351 D104 3.13152 -0.00000 -0.00000 0.00000 -0.00000 3.13152 D105 0.03077 -0.00000 0.00000 -0.00000 -0.00000 0.03077 D106 -3.13430 -0.00000 -0.00000 -0.00000 -0.00000 -3.13430 D107 -3.11498 0.00000 0.00000 -0.00000 0.00000 -3.11498 D108 0.00313 0.00000 0.00000 0.00000 0.00000 0.00313 D109 -3.14026 -0.00000 -0.00000 -0.00000 -0.00000 -3.14026 D110 -0.00066 -0.00000 0.00000 -0.00000 0.00000 -0.00066 D111 0.00795 0.00000 0.00000 -0.00000 0.00000 0.00795 D112 -3.13564 0.00000 0.00000 -0.00000 0.00000 -3.13564 D113 -3.13826 0.00000 0.00000 0.00000 0.00000 -3.13826 D114 -0.00363 0.00000 0.00000 -0.00000 0.00000 -0.00363 D115 0.00534 0.00000 -0.00000 0.00000 0.00000 0.00534 D116 3.13996 -0.00000 -0.00000 0.00000 -0.00000 3.13996 D117 -0.00564 0.00000 0.00000 -0.00000 0.00000 -0.00564 D118 3.13151 0.00000 -0.00000 0.00000 -0.00000 3.13151 D119 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D120 -0.00302 0.00000 -0.00000 0.00000 0.00000 -0.00302 D121 3.11986 -0.00000 -0.00000 0.00000 -0.00000 3.11986 D122 0.00151 -0.00000 -0.00000 -0.00000 -0.00000 0.00151 D123 -0.01739 -0.00000 -0.00000 0.00000 -0.00000 -0.01739 D124 -3.13574 -0.00000 0.00000 -0.00000 -0.00000 -3.13574 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000063 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-5.081532D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901146 8.086289 6.690735 2 9 0 -1.728372 11.014377 3.034127 3 9 0 2.309239 9.219949 -0.088453 4 8 0 1.183027 8.321562 4.465792 5 7 0 1.082098 11.276537 4.991513 6 7 0 2.353296 11.065673 5.388072 7 7 0 2.189102 12.999844 4.228911 8 7 0 -0.473190 7.322535 6.508628 9 7 0 3.562754 4.012986 12.045124 10 6 0 2.973040 12.125797 4.907899 11 6 0 1.006458 12.426899 4.299482 12 6 0 0.044184 10.308588 5.234527 13 6 0 0.064050 9.132851 4.228538 14 6 0 -1.251566 8.307415 4.386442 15 6 0 -1.243529 7.077577 3.477986 16 6 0 -1.419507 7.883120 5.814509 17 6 0 -2.169786 7.365904 8.062214 18 6 0 -0.873567 7.026031 7.791394 19 6 0 2.812858 4.525967 11.325764 20 6 0 0.072006 6.389151 8.713280 21 6 0 -0.186720 6.321768 10.085616 22 6 0 0.705732 5.710500 10.944440 23 6 0 1.886738 5.156819 10.440905 24 6 0 2.159049 5.224988 9.072413 25 6 0 1.257271 5.835916 8.221092 26 6 0 0.181202 9.636756 2.802573 27 6 0 1.215633 9.197576 1.983112 28 6 0 1.303586 9.659262 0.682834 29 6 0 0.394442 10.553038 0.148338 30 6 0 -0.638784 11.002662 0.958324 31 6 0 -0.723226 10.538854 2.255419 32 1 0 4.028613 12.277127 5.059662 33 1 0 0.081372 12.794392 3.887266 34 1 0 1.035051 7.887700 5.321172 35 1 0 -2.084293 8.956769 4.115791 36 1 0 -2.728242 7.215784 8.969677 37 1 0 -1.085704 6.764878 10.490644 38 1 0 0.501065 5.664450 12.004130 39 1 0 3.072584 4.797638 8.685238 40 1 0 1.460709 5.884161 7.161729 41 1 0 1.945493 8.504572 2.369604 42 1 0 0.500684 10.889588 -0.871968 43 1 0 -1.373830 11.707986 0.599932 44 1 0 -0.910524 10.826671 5.195703 45 1 0 0.187953 9.910934 6.236566 46 1 0 -0.383975 6.452759 3.711920 47 1 0 -2.151508 6.493591 3.618074 48 1 0 -1.181178 7.376825 2.433268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829067 0.000000 3 F 8.625004 5.410432 0.000000 4 O 4.656844 4.216297 4.776673 0.000000 5 N 5.378779 3.434942 5.616181 3.003073 0.000000 6 N 6.179224 4.712080 5.779356 3.122542 1.348209 7 N 7.490943 4.551504 5.739483 4.791098 2.185591 8 N 2.551755 5.222771 7.406995 2.813234 4.511617 9 N 9.329699 12.578298 13.263011 9.037323 10.424311 10 C 7.348618 5.181655 5.817914 4.227506 2.074583 11 C 6.310971 3.328007 5.588894 4.112496 1.344604 12 C 3.966627 2.912362 5.886402 2.415820 1.439876 13 C 3.993757 2.859988 4.866710 1.402351 2.492778 14 C 2.842495 3.063290 5.791091 2.435926 3.824628 15 C 3.753259 3.991301 5.470960 2.900247 5.032948 16 C 1.733293 4.198892 7.108841 2.963857 4.295419 17 C 1.713126 6.227991 9.483276 5.008881 5.941128 18 C 2.539030 6.266513 8.776989 4.119176 5.452592 19 C 8.173692 11.466189 12.351982 8.007629 9.417456 20 C 3.976255 7.542338 9.512578 4.796846 6.225622 21 C 4.691147 8.609343 10.869267 6.120279 7.218693 22 C 6.062009 9.830006 11.688122 7.001310 8.158416 23 C 6.750511 10.111398 11.294022 6.797999 8.233727 24 C 6.282118 9.224423 9.995186 5.635810 7.377995 25 C 4.969769 7.914236 9.033651 4.504023 6.329393 26 C 5.198328 2.365994 3.613904 2.345141 2.879575 27 C 6.351735 3.615600 2.342618 2.632899 3.659288 28 C 7.499926 4.069113 1.341349 4.014318 4.607532 29 C 7.729729 3.612056 2.345132 4.923592 4.944964 30 C 6.817921 2.344418 3.600646 4.775942 4.393524 31 C 5.516379 1.357507 4.053282 3.665506 3.359997 32 H 8.261059 6.232191 6.229420 4.908823 3.112520 33 H 6.238676 2.677960 5.791923 4.642686 2.127133 34 H 4.172384 4.758486 5.715111 0.970468 3.405158 35 H 2.838189 2.351687 6.086712 3.346844 4.021722 36 H 2.445660 7.117570 10.556638 6.066774 6.843551 37 H 4.413759 8.606446 11.378502 6.623387 7.436052 38 H 6.758144 10.679563 12.733485 8.021961 9.000551 39 H 7.104838 9.676367 9.854805 5.813105 7.718923 40 H 4.908868 7.316178 8.025748 3.645012 5.825024 41 H 6.506692 4.498666 2.585754 2.238046 3.911988 42 H 8.753594 4.499093 2.583111 5.962552 5.904928 43 H 7.248949 2.555797 4.497688 5.740231 5.050120 44 H 3.702349 2.318732 6.393022 3.345339 2.052953 45 H 3.616370 3.891723 6.706950 2.579130 2.052930 46 H 4.228228 4.803662 5.417895 2.552693 5.201496 47 H 3.541170 4.577941 6.408560 3.896053 5.934569 48 H 4.646252 3.727230 4.683930 3.257782 5.184090 6 7 8 9 10 6 N 0.000000 7 N 2.260892 0.000000 8 N 4.822421 6.672087 0.000000 9 N 9.773409 11.989318 7.608860 0.000000 10 C 1.318526 1.356297 6.124553 10.821527 0.000000 11 C 2.202711 1.316014 5.755364 11.718514 2.080451 12 C 2.434902 3.585358 3.287480 9.919636 3.462243 13 C 3.212625 4.412423 2.960521 9.977624 4.228649 14 C 4.648255 5.820816 2.465670 10.013751 5.718325 15 C 5.700042 6.886225 3.136593 10.290186 6.731168 16 C 4.954243 6.458873 1.300605 8.866873 6.173873 17 C 6.426320 8.089215 2.300859 7.743877 7.684721 18 C 5.701518 7.599847 1.376120 6.844969 7.008462 19 C 8.845063 11.070727 6.467125 1.158867 9.948470 20 C 6.175042 8.263953 2.455389 5.378910 7.470342 21 C 7.143055 9.194685 3.725379 4.819616 8.395212 22 C 7.890853 10.021639 4.864663 3.500805 9.095962 23 C 7.788668 10.009662 5.071725 2.586678 8.964421 24 C 6.908379 9.160175 4.231002 3.503762 8.101044 25 C 6.047944 8.253950 2.852554 4.823023 7.313255 26 C 3.666688 4.168509 4.417996 11.335186 4.292095 27 C 4.046951 4.522001 5.181524 11.559975 4.496369 28 C 5.021867 4.951594 6.523581 12.887433 5.169337 29 C 5.617358 5.085149 7.186252 13.940732 5.637035 30 C 5.345950 4.762606 6.661579 13.763199 5.468624 31 C 4.422221 4.293343 5.338259 12.521778 4.818342 32 H 2.093362 2.143891 6.849359 10.830962 1.077111 33 H 3.225294 2.145101 6.092643 12.481337 3.138543 34 H 3.441185 5.353399 2.001063 8.161754 4.678467 35 H 5.075270 5.883975 3.315425 10.918079 6.020531 36 H 7.312425 8.950446 3.339673 7.700190 8.550489 37 H 7.507316 9.423824 4.067261 5.621163 8.739559 38 H 8.739348 10.821807 5.822282 3.478930 9.910406 39 H 7.118774 9.376330 4.866749 3.484937 8.245005 40 H 5.548931 7.730778 2.497083 5.636261 6.806240 41 H 3.979534 4.870712 4.937484 10.789141 4.540051 42 H 6.530794 5.772599 8.255028 14.950425 6.406842 43 H 6.101664 5.247177 7.413233 14.648389 6.134201 44 H 3.278208 3.907051 3.767493 10.646647 4.105195 45 H 2.596550 4.192450 2.685319 8.939487 3.798378 46 H 5.619707 7.053533 2.930195 9.537895 6.699498 47 H 6.658084 7.845084 3.443719 10.479569 7.723107 48 H 5.901777 6.797166 4.136756 11.234237 6.777467 11 12 13 14 15 11 C 0.000000 12 C 2.507492 0.000000 13 C 3.426939 1.547503 0.000000 14 C 4.698551 2.530397 1.561129 0.000000 15 C 5.861104 3.896547 2.548969 1.529006 0.000000 16 C 5.369035 2.891655 2.505609 1.499202 2.477743 17 C 7.061186 4.642938 4.775898 3.903956 4.685748 18 C 6.700546 4.260871 4.244027 3.657667 4.329552 19 C 10.726437 8.843497 8.896626 8.886680 9.195250 20 C 7.537188 5.240657 5.257458 4.914581 5.441770 21 C 8.495625 6.283401 6.501573 6.128399 6.734157 22 C 9.452826 7.360922 7.564892 7.319994 7.836865 23 C 9.557512 7.552622 7.597666 7.512106 7.872111 24 C 8.716471 6.711559 6.566852 6.564448 6.804942 25 C 7.673525 5.513252 5.313572 5.206449 5.503887 26 C 3.272107 2.526763 1.516911 2.515673 3.005900 27 C 3.979680 3.630198 2.524335 3.557450 3.574426 28 C 4.563797 4.767140 3.792832 4.698192 4.578839 29 C 4.595423 5.104092 4.332911 5.070867 5.084126 30 C 3.987306 4.385669 3.832032 4.403618 4.703266 31 C 3.276387 3.084967 2.547517 3.130451 3.707536 32 H 3.119893 4.447628 5.127865 6.640191 7.571823 33 H 1.077384 2.827669 3.677451 4.707320 5.882588 34 H 4.652848 2.617255 1.920181 2.505693 3.040651 35 H 4.650623 2.758515 2.158494 1.090113 2.155236 36 H 7.931861 5.585976 5.826701 4.937436 5.690531 37 H 8.646740 6.439045 6.792879 6.298271 7.021400 38 H 10.263905 8.222183 8.525294 8.251433 8.816784 39 H 9.039323 7.172809 6.907064 7.035371 7.137396 40 H 7.155852 5.029534 4.594372 4.575021 4.723040 41 H 4.471115 3.882941 2.718491 3.785193 3.665335 42 H 5.418766 6.151035 5.412202 6.114644 6.041176 43 H 4.457496 5.044655 4.676066 5.090824 5.453518 44 H 2.653066 1.086915 2.180419 2.667932 4.137288 45 H 3.279073 1.087603 2.157068 2.840149 4.205570 46 H 6.161889 4.167622 2.765957 2.155793 1.088097 47 H 6.755828 4.689157 3.499580 2.165697 1.088619 48 H 5.811347 4.236013 2.803073 2.164681 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.425409 0.000000 18 C 2.222775 1.367128 0.000000 19 C 7.717339 6.598692 5.686108 0.000000 20 C 3.586004 2.530526 1.466151 4.220047 0.000000 21 C 4.711681 3.019424 2.496237 3.709493 1.398137 22 C 5.962643 4.395018 3.763842 2.447143 2.416661 23 C 6.306149 5.195537 4.258303 1.427813 2.792236 24 C 5.521383 4.933845 3.752536 2.448201 2.416609 25 C 4.140993 3.756437 2.478202 3.711443 1.397559 26 C 3.835266 6.192555 5.728591 10.280592 6.745022 27 C 4.832324 7.195246 6.543432 10.566939 7.381753 28 C 6.074867 8.472253 7.887049 11.912204 8.757767 29 C 6.521071 8.908565 8.512575 12.927072 9.528911 30 C 5.824398 8.126207 7.909461 12.702175 9.051467 31 C 4.494981 6.773406 6.558167 11.442459 7.717279 32 H 7.039823 8.459054 7.685554 10.041045 7.979469 33 H 5.485207 7.208772 7.030513 11.452472 8.019826 34 H 2.503648 4.249301 3.238409 7.107530 3.831383 35 H 2.116673 4.255869 4.324773 9.777413 5.690272 36 H 3.480403 1.076056 2.205487 6.594699 2.930947 37 H 4.819557 2.726488 2.720138 4.572629 2.154179 38 H 6.850000 5.056391 4.635802 2.664716 3.396907 39 H 6.159559 5.870825 4.619178 2.667142 3.396641 40 H 3.755860 4.023298 2.673797 4.583905 2.142620 41 H 4.855594 7.116031 6.287208 9.838416 6.944579 42 H 7.578585 9.968318 9.584857 13.950860 10.597861 43 H 6.467109 8.670230 8.595818 13.570307 9.808509 44 H 3.050652 4.666856 4.602591 9.546733 5.747199 45 H 2.621849 3.920345 3.444849 7.860530 4.307030 46 H 2.745749 4.790409 4.148548 8.479557 5.022506 47 H 2.700175 4.528978 4.396956 9.376831 5.560220 48 H 3.427234 5.715112 5.378401 10.156585 6.479547 21 22 23 24 25 21 C 0.000000 22 C 1.381194 0.000000 23 C 2.404696 1.398172 0.000000 24 C 2.780672 2.419160 1.396986 0.000000 25 C 2.407824 2.781466 2.405197 1.382456 0.000000 26 C 8.010445 9.054315 9.017916 7.917479 6.705569 27 C 8.711339 9.629386 9.397465 8.181056 7.086245 28 C 10.088221 11.011390 10.762529 9.527836 8.452541 29 C 10.816233 11.836507 11.716786 10.542347 9.389626 30 C 10.267551 11.381442 11.422412 10.346393 9.112524 31 C 8.909750 10.042610 10.138067 9.111317 7.850430 32 H 8.859772 9.422990 9.178463 8.326471 7.691825 33 H 8.965840 10.018735 10.224581 9.407357 8.281616 34 H 5.161860 6.039022 5.864704 4.735527 3.559317 35 H 6.795795 8.059339 8.379485 7.516664 6.144857 36 H 2.916148 4.237658 5.263258 5.278204 4.283542 37 H 1.081002 2.127648 3.379902 3.861484 3.391662 38 H 2.141451 1.080256 2.149756 3.396617 3.861688 39 H 3.860971 3.396955 2.148863 1.080315 2.142152 40 H 3.384470 3.861224 3.385782 2.138434 1.079798 41 H 8.297458 9.103387 8.738238 7.465181 6.468020 42 H 11.891432 12.903197 12.758012 11.564108 10.430520 43 H 10.972638 12.136855 12.263517 11.238035 9.974265 44 H 6.687997 7.863553 8.214867 7.471949 6.225749 45 H 5.276143 6.330546 6.569927 5.821112 4.656990 46 H 6.378093 7.351717 7.219061 6.058818 4.838058 47 H 6.761584 7.902701 8.040237 7.066829 5.765421 48 H 7.788487 8.875648 8.857923 7.737297 6.466787 26 27 28 29 30 26 C 0.000000 27 C 1.390842 0.000000 28 C 2.398655 1.382612 0.000000 29 C 2.816027 2.424465 1.382412 0.000000 30 C 2.437074 2.783414 2.377692 1.387731 0.000000 31 C 1.389658 2.373258 2.711950 2.385199 1.380110 32 H 5.183492 5.182823 5.782354 6.348290 6.342700 33 H 3.340238 4.224859 4.646636 4.370499 3.508222 34 H 3.183017 3.590407 4.972396 5.854282 5.615973 35 H 2.705438 3.936473 4.874056 4.942964 4.030481 36 H 7.235961 8.264002 9.534044 9.935011 9.104288 37 H 8.304166 9.142881 10.501396 11.113248 10.441441 38 H 10.027472 10.649619 12.032220 12.824565 12.320942 39 H 8.147570 8.229593 9.529072 10.638408 10.582144 40 H 5.892483 6.152792 7.500144 8.492526 8.311989 41 H 2.140567 1.078112 2.142557 3.396468 3.861432 42 H 3.895370 3.394929 2.139103 1.079619 2.158967 43 H 3.399962 3.862728 3.372343 2.159775 1.079916 44 H 2.887011 4.182730 5.160534 5.220508 4.249729 45 H 3.444928 4.433607 5.670266 6.125476 5.453000 46 H 3.359192 3.616841 4.722806 5.487927 5.324363 47 H 3.998257 4.617605 5.529447 5.916084 5.449250 48 H 2.664536 3.043432 3.800999 4.218034 3.951753 31 32 33 34 35 31 C 0.000000 32 H 5.784925 0.000000 33 H 2.897888 4.150035 0.000000 34 H 4.418031 5.319481 5.200117 0.000000 35 H 2.795797 7.020207 4.412446 3.510863 0.000000 36 H 7.755265 9.303790 8.052683 5.284452 5.196720 37 H 9.066048 9.275597 9.017855 5.699278 6.814713 38 H 10.967957 10.217472 10.811831 7.063279 8.930248 39 H 9.418721 8.366693 9.793669 5.001696 8.048080 40 H 7.106871 7.202974 7.770197 2.753726 5.593362 41 H 3.357589 5.080156 4.917397 3.149792 4.415068 42 H 3.376613 7.039587 5.143385 6.903033 5.941013 43 H 2.128565 7.028478 3.755589 6.533559 4.520533 44 H 2.960268 5.149506 2.562770 3.526833 2.457739 45 H 4.132077 4.662042 3.720873 2.376762 3.251342 46 H 4.351168 7.430384 6.361101 2.581159 3.053565 47 H 4.501219 8.586115 6.690165 3.872756 2.513858 48 H 3.199966 7.619241 5.749624 3.675956 2.478452 36 37 38 39 40 36 H 0.000000 37 H 2.283548 0.000000 38 H 4.694994 2.453450 0.000000 39 H 6.291098 4.941749 4.287088 0.000000 40 H 4.752810 4.282704 4.941461 2.469767 0.000000 41 H 8.189367 8.841152 10.147746 7.409380 5.483250 42 H 10.990030 12.191752 13.895898 11.621820 9.514002 43 H 9.595152 11.060900 13.042059 11.528038 9.220018 44 H 5.530415 6.675721 8.660011 8.024416 5.823780 45 H 4.820573 5.442155 7.169063 6.361044 4.323278 46 H 5.807047 6.822092 8.376483 6.278623 3.953144 47 H 5.430823 6.960011 8.834566 7.472854 5.096765 48 H 6.718927 8.081145 9.867299 7.989607 5.618359 41 42 43 44 45 41 H 0.000000 42 H 4.275929 0.000000 43 H 4.940800 2.519933 0.000000 44 H 4.640669 6.229935 4.702390 0.000000 45 H 4.474393 7.182396 6.118840 1.768791 0.000000 46 H 3.382036 6.440505 6.187220 4.648653 4.319712 47 H 4.731610 6.820512 6.074856 4.775410 4.899777 48 H 3.324445 5.108106 4.707143 4.427837 4.770881 46 47 48 46 H 0.000000 47 H 1.770494 0.000000 48 H 1.767592 1.767883 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393425 0.0703518 0.0656439 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.7056778375 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.6658552855 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65150.chk" B after Tr= 0.000005 0.000003 -0.000004 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2322 102. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2042 1042. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54787844 A.U. after 4 cycles NFock= 4 Conv=0.18D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000304 0.000000515 -0.000000570 2 9 0.000000981 0.000001060 0.000000250 3 9 0.000001002 0.000000764 0.000000460 4 8 0.000000098 0.000000018 0.000000084 5 7 0.000000780 -0.000000155 0.000000762 6 7 0.000000586 -0.000000448 0.000000854 7 7 0.000001377 -0.000000181 0.000001297 8 7 -0.000000459 -0.000000013 -0.000000432 9 7 -0.000002146 -0.000002255 -0.000000565 10 6 0.000000953 -0.000000508 0.000001196 11 6 0.000001142 0.000000089 0.000001005 12 6 0.000000496 0.000000152 0.000000362 13 6 0.000000336 0.000000318 0.000000100 14 6 0.000000104 0.000000631 -0.000000289 15 6 -0.000000053 0.000000838 -0.000000563 16 6 -0.000000163 0.000000329 -0.000000364 17 6 -0.000000724 0.000000041 -0.000000634 18 6 -0.000000726 -0.000000210 -0.000000573 19 6 -0.000001765 -0.000002006 -0.000000425 20 6 -0.000001010 -0.000000681 -0.000000480 21 6 -0.000001253 -0.000000917 -0.000000570 22 6 -0.000001591 -0.000001300 -0.000000575 23 6 -0.000001605 -0.000001492 -0.000000532 24 6 -0.000001336 -0.000001259 -0.000000513 25 6 -0.000001093 -0.000000829 -0.000000503 26 6 0.000000667 0.000000638 0.000000243 27 6 0.000000700 0.000000560 0.000000282 28 6 0.000001022 0.000000827 0.000000389 29 6 0.000001295 0.000001189 0.000000465 30 6 0.000001292 0.000001259 0.000000405 31 6 0.000000972 0.000000991 0.000000293 32 1 0.000000978 -0.000000824 0.000001400 33 1 0.000001256 0.000000429 0.000000907 34 1 -0.000000137 -0.000000141 -0.000000039 35 1 0.000000307 0.000000906 -0.000000270 36 1 -0.000000853 -0.000000032 -0.000000761 37 1 -0.000001191 -0.000000800 -0.000000614 38 1 -0.000001694 -0.000001530 -0.000000606 39 1 -0.000001382 -0.000001404 -0.000000429 40 1 -0.000000902 -0.000000654 -0.000000421 41 1 0.000000463 0.000000294 0.000000239 42 1 0.000001540 0.000001386 0.000000557 43 1 0.000001522 0.000001518 0.000000459 44 1 0.000000601 0.000000371 0.000000332 45 1 0.000000224 -0.000000141 0.000000286 46 1 -0.000000249 0.000000574 -0.000000575 47 1 -0.000000226 0.000001026 -0.000000833 48 1 0.000000170 0.000001059 -0.000000492 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002255 RMS 0.000000859 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 0.000000020 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= 7.28D-12 DEPred=-5.08D-12 R=-1.43D+00 Trust test=-1.43D+00 RLast= 2.79D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 0 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 -1 ITU= 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00173 0.00196 0.00310 0.00371 0.00691 Eigenvalues --- 0.00860 0.01142 0.01376 0.01700 0.01776 Eigenvalues --- 0.01839 0.01878 0.01945 0.02113 0.02127 Eigenvalues --- 0.02183 0.02194 0.02222 0.02231 0.02237 Eigenvalues --- 0.02247 0.02257 0.02267 0.02281 0.02296 Eigenvalues --- 0.02310 0.02319 0.02320 0.02335 0.02404 Eigenvalues --- 0.02503 0.02589 0.02658 0.03770 0.04565 Eigenvalues --- 0.04861 0.05001 0.05392 0.05463 0.05590 Eigenvalues --- 0.05706 0.06019 0.06601 0.06758 0.07133 Eigenvalues --- 0.07617 0.08081 0.08322 0.09526 0.12798 Eigenvalues --- 0.15292 0.15551 0.15887 0.15922 0.15996 Eigenvalues --- 0.16001 0.16001 0.16003 0.16006 0.16021 Eigenvalues --- 0.16031 0.16130 0.16233 0.16700 0.17182 Eigenvalues --- 0.19021 0.19625 0.20968 0.22059 0.22245 Eigenvalues --- 0.22712 0.23006 0.23139 0.23777 0.24111 Eigenvalues --- 0.24488 0.24647 0.24897 0.25001 0.25008 Eigenvalues --- 0.25607 0.25786 0.26023 0.26425 0.27438 Eigenvalues --- 0.29720 0.29863 0.30634 0.30965 0.32535 Eigenvalues --- 0.33769 0.34294 0.34803 0.34988 0.35047 Eigenvalues --- 0.35136 0.35329 0.35526 0.35894 0.35955 Eigenvalues --- 0.35992 0.36022 0.36034 0.36084 0.36179 Eigenvalues --- 0.36504 0.36575 0.36637 0.37341 0.38356 Eigenvalues --- 0.39233 0.41306 0.41933 0.42929 0.43212 Eigenvalues --- 0.43499 0.44250 0.46140 0.46472 0.47200 Eigenvalues --- 0.47266 0.47540 0.48007 0.48353 0.48635 Eigenvalues --- 0.48856 0.50051 0.51082 0.52332 0.52822 Eigenvalues --- 0.53079 0.53695 0.54955 0.56202 0.60955 Eigenvalues --- 0.64658 0.68365 1.29424 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 154 153 152 151 150 149 148 147 146 145 RFO step: Lambda=-8.20680418D-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= 1.72891031D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002678 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27545 0.00000 0.00000 0.00000 0.00000 3.27545 R2 3.23734 -0.00000 0.00000 -0.00000 -0.00000 3.23734 R3 2.56532 0.00000 0.00000 0.00000 0.00000 2.56532 R4 2.53478 -0.00000 0.00000 -0.00000 -0.00000 2.53478 R5 2.65006 -0.00000 0.00000 -0.00000 -0.00000 2.65006 R6 1.83392 -0.00000 0.00000 -0.00000 -0.00000 1.83392 R7 2.54775 -0.00000 0.00000 -0.00000 -0.00000 2.54774 R8 2.54093 0.00000 0.00000 0.00000 0.00000 2.54093 R9 2.72097 -0.00000 0.00000 -0.00000 -0.00000 2.72097 R10 2.49165 -0.00000 0.00000 0.00000 0.00000 2.49165 R11 2.56303 -0.00000 0.00000 -0.00000 -0.00000 2.56303 R12 2.48691 0.00000 0.00000 0.00000 0.00000 2.48691 R13 2.45779 -0.00000 0.00000 -0.00000 -0.00000 2.45779 R14 2.60049 0.00000 0.00000 0.00000 0.00000 2.60049 R15 2.18994 -0.00000 0.00000 -0.00000 -0.00000 2.18994 R16 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R17 2.03596 0.00000 0.00000 0.00000 0.00000 2.03596 R18 2.92436 0.00000 0.00000 0.00000 0.00000 2.92436 R19 2.05397 0.00000 0.00000 -0.00000 -0.00000 2.05397 R20 2.05527 -0.00000 0.00000 -0.00000 -0.00000 2.05527 R21 2.95011 -0.00000 0.00000 -0.00000 -0.00000 2.95011 R22 2.86655 0.00000 0.00000 0.00000 0.00000 2.86655 R23 2.88940 -0.00000 0.00000 0.00000 0.00000 2.88940 R24 2.83308 0.00000 0.00000 0.00000 0.00000 2.83308 R25 2.06002 0.00000 0.00000 0.00000 0.00000 2.06002 R26 2.05621 -0.00000 0.00000 0.00000 0.00000 2.05621 R27 2.05719 0.00000 0.00000 0.00000 0.00000 2.05719 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58350 0.00000 0.00000 0.00000 0.00000 2.58350 R30 2.03345 -0.00000 0.00000 -0.00000 -0.00000 2.03345 R31 2.77062 0.00000 0.00000 0.00000 0.00000 2.77062 R32 2.69817 0.00000 0.00000 0.00000 0.00000 2.69818 R33 2.64210 0.00000 0.00000 0.00000 0.00000 2.64210 R34 2.64100 0.00000 0.00000 0.00000 0.00000 2.64100 R35 2.61008 0.00000 0.00000 -0.00000 -0.00000 2.61008 R36 2.04280 -0.00000 0.00000 -0.00000 -0.00000 2.04280 R37 2.64216 0.00000 0.00000 0.00000 0.00000 2.64216 R38 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R39 2.63992 0.00000 0.00000 -0.00000 -0.00000 2.63992 R40 2.61246 0.00000 0.00000 0.00000 0.00000 2.61246 R41 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R42 2.04052 -0.00000 0.00000 -0.00000 -0.00000 2.04052 R43 2.62831 0.00000 0.00000 0.00000 0.00000 2.62831 R44 2.62607 0.00000 0.00000 -0.00000 -0.00000 2.62607 R45 2.61276 0.00000 0.00000 -0.00000 -0.00000 2.61276 R46 2.03734 0.00000 0.00000 0.00000 0.00000 2.03734 R47 2.61238 0.00000 0.00000 0.00000 0.00000 2.61238 R48 2.62243 0.00000 0.00000 -0.00000 -0.00000 2.62243 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60803 0.00000 0.00000 0.00000 0.00000 2.60803 R51 2.04075 -0.00000 0.00000 -0.00000 -0.00000 2.04075 A1 1.56128 -0.00000 0.00000 -0.00000 -0.00000 1.56128 A2 1.86094 -0.00000 0.00000 -0.00000 -0.00000 1.86094 A3 1.91584 -0.00000 0.00000 -0.00000 -0.00000 1.91584 A4 2.12337 -0.00000 0.00000 0.00000 0.00000 2.12337 A5 2.24138 0.00000 0.00000 0.00000 0.00000 2.24138 A6 1.78269 0.00000 0.00000 0.00000 0.00000 1.78269 A7 1.78443 -0.00000 0.00000 -0.00000 -0.00000 1.78443 A8 1.95915 -0.00000 0.00000 0.00000 0.00000 1.95915 A9 2.01394 0.00000 0.00000 -0.00000 -0.00000 2.01394 A10 2.12032 -0.00000 0.00000 0.00000 0.00000 2.12032 A11 2.14890 -0.00000 0.00000 -0.00000 -0.00000 2.14890 A12 1.92785 -0.00000 0.00000 0.00000 0.00000 1.92785 A13 2.13772 -0.00000 0.00000 -0.00000 -0.00000 2.13772 A14 2.21756 0.00000 0.00000 0.00000 0.00000 2.21756 A15 1.97336 -0.00000 0.00000 -0.00000 -0.00000 1.97336 A16 1.88252 0.00000 0.00000 0.00000 0.00000 1.88252 A17 1.88178 0.00000 0.00000 0.00000 0.00000 1.88178 A18 1.92858 0.00000 0.00000 0.00000 0.00000 1.92858 A19 1.89594 0.00000 0.00000 0.00000 0.00000 1.89594 A20 1.90001 -0.00000 0.00000 -0.00000 -0.00000 1.90001 A21 1.91750 -0.00000 0.00000 0.00000 0.00000 1.91750 A22 1.92777 -0.00000 0.00000 0.00000 0.00000 1.92777 A23 1.86460 0.00000 0.00000 -0.00000 -0.00000 1.86460 A24 1.90196 0.00000 0.00000 0.00000 0.00000 1.90196 A25 1.93874 -0.00000 0.00000 -0.00000 -0.00000 1.93874 A26 1.91326 -0.00000 0.00000 -0.00000 -0.00000 1.91326 A27 1.93988 -0.00000 0.00000 0.00000 0.00000 1.93988 A28 1.91813 0.00000 0.00000 0.00000 0.00000 1.91813 A29 1.87935 0.00000 0.00000 -0.00000 -0.00000 1.87935 A30 1.91655 -0.00000 0.00000 -0.00000 -0.00000 1.91655 A31 1.91307 0.00000 0.00000 -0.00000 -0.00000 1.91307 A32 1.89601 -0.00000 0.00000 -0.00000 -0.00000 1.89601 A33 1.91589 -0.00000 0.00000 -0.00000 -0.00000 1.91589 A34 1.92905 0.00000 0.00000 0.00000 0.00000 1.92905 A35 1.92775 -0.00000 0.00000 -0.00000 -0.00000 1.92775 A36 1.89987 -0.00000 0.00000 0.00000 0.00000 1.89987 A37 1.89542 0.00000 0.00000 0.00000 0.00000 1.89543 A38 1.89522 -0.00000 0.00000 -0.00000 -0.00000 1.89522 A39 1.98525 0.00000 0.00000 -0.00000 -0.00000 1.98525 A40 2.14614 -0.00000 0.00000 -0.00000 -0.00000 2.14614 A41 2.15178 -0.00000 0.00000 0.00000 0.00000 2.15178 A42 1.92914 -0.00000 0.00000 0.00000 0.00000 1.92914 A43 2.10859 0.00000 0.00000 -0.00000 -0.00000 2.10859 A44 2.24521 0.00000 0.00000 0.00000 0.00000 2.24521 A45 1.98991 0.00000 0.00000 -0.00000 -0.00000 1.98990 A46 2.08527 -0.00000 0.00000 -0.00000 -0.00000 2.08527 A47 2.20796 -0.00000 0.00000 0.00000 0.00000 2.20796 A48 2.11620 0.00000 0.00000 0.00000 0.00000 2.11620 A49 2.09149 -0.00000 0.00000 0.00000 0.00000 2.09149 A50 2.07549 0.00000 0.00000 -0.00000 -0.00000 2.07549 A51 2.10840 0.00000 0.00000 0.00000 0.00000 2.10841 A52 2.09659 -0.00000 0.00000 0.00000 0.00000 2.09659 A53 2.07806 -0.00000 0.00000 -0.00000 -0.00000 2.07805 A54 2.09106 0.00000 0.00000 0.00000 0.00000 2.09106 A55 2.10181 0.00000 0.00000 -0.00000 -0.00000 2.10181 A56 2.09028 -0.00000 0.00000 -0.00000 -0.00000 2.09028 A57 2.09400 0.00000 0.00000 0.00000 0.00000 2.09400 A58 2.09695 0.00000 0.00000 0.00000 0.00000 2.09695 A59 2.09222 -0.00000 0.00000 -0.00000 -0.00000 2.09222 A60 2.09169 -0.00000 0.00000 0.00000 0.00000 2.09169 A61 2.09049 -0.00000 0.00000 0.00000 0.00000 2.09049 A62 2.10100 0.00000 0.00000 -0.00000 -0.00000 2.10100 A63 2.10747 0.00000 0.00000 0.00000 0.00000 2.10747 A64 2.08015 0.00000 0.00000 0.00000 0.00000 2.08015 A65 2.09555 -0.00000 0.00000 -0.00000 -0.00000 2.09555 A66 2.10181 -0.00000 0.00000 -0.00000 -0.00000 2.10180 A67 2.13590 0.00000 0.00000 0.00000 0.00000 2.13590 A68 2.04547 -0.00000 0.00000 -0.00000 -0.00000 2.04547 A69 2.08975 0.00000 0.00000 0.00000 0.00000 2.08975 A70 2.08893 -0.00000 0.00000 0.00000 0.00000 2.08893 A71 2.10449 -0.00000 0.00000 -0.00000 -0.00000 2.10449 A72 2.07042 0.00000 0.00000 0.00000 0.00000 2.07042 A73 2.07429 0.00000 0.00000 0.00000 0.00000 2.07429 A74 2.13847 -0.00000 0.00000 -0.00000 -0.00000 2.13847 A75 2.06400 0.00000 0.00000 0.00000 0.00000 2.06400 A76 2.09697 -0.00000 0.00000 -0.00000 -0.00000 2.09697 A77 2.12219 -0.00000 0.00000 -0.00000 -0.00000 2.12219 A78 2.07743 0.00000 0.00000 0.00000 0.00000 2.07743 A79 2.12314 -0.00000 0.00000 -0.00000 -0.00000 2.12314 A80 2.08261 -0.00000 0.00000 0.00000 0.00000 2.08261 A81 2.07537 0.00000 0.00000 0.00000 0.00000 2.07537 A82 2.05636 -0.00000 0.00000 -0.00000 -0.00000 2.05636 A83 2.15123 -0.00000 0.00000 0.00000 0.00000 2.15123 A84 3.14006 -0.00000 0.00000 0.00000 0.00000 3.14006 A85 3.14322 -0.00000 0.00000 0.00000 0.00000 3.14322 D1 -0.00011 -0.00000 0.00000 -0.00000 -0.00000 -0.00011 D2 3.13486 -0.00000 0.00000 -0.00001 -0.00001 3.13485 D3 0.00582 0.00000 0.00000 0.00000 0.00000 0.00582 D4 -3.11403 0.00000 0.00000 -0.00000 -0.00000 -3.11403 D5 1.19292 0.00000 0.00000 -0.00000 -0.00000 1.19292 D6 -0.90578 -0.00000 0.00000 -0.00000 -0.00000 -0.90578 D7 -2.98556 0.00000 0.00000 -0.00000 -0.00000 -2.98557 D8 0.00637 -0.00000 0.00000 -0.00000 -0.00000 0.00637 D9 3.07665 -0.00000 0.00000 0.00000 0.00000 3.07666 D10 -0.00848 0.00000 0.00000 0.00000 0.00000 -0.00848 D11 -3.13962 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0.00000 0.00000 -0.00302 D121 3.11986 0.00000 0.00000 0.00000 0.00000 3.11986 D122 0.00151 0.00000 0.00000 0.00000 0.00000 0.00151 D123 -0.01739 -0.00000 0.00000 0.00000 0.00000 -0.01739 D124 -3.13574 0.00000 0.00000 0.00000 0.00000 -3.13574 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=-6.180026D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901155 8.086277 6.690733 2 9 0 -1.728366 11.014387 3.034131 3 9 0 2.309226 9.219934 -0.088459 4 8 0 1.183021 8.321556 4.465789 5 7 0 1.082110 11.276530 4.991511 6 7 0 2.353307 11.065658 5.388068 7 7 0 2.189125 12.999831 4.228908 8 7 0 -0.473192 7.322542 6.508631 9 7 0 3.562765 4.013009 12.045128 10 6 0 2.973057 12.125778 4.907896 11 6 0 1.006477 12.426893 4.299480 12 6 0 0.044191 10.308588 5.234527 13 6 0 0.064048 9.132851 4.228538 14 6 0 -1.251571 8.307422 4.386445 15 6 0 -1.243545 7.077585 3.477986 16 6 0 -1.419511 7.883123 5.814512 17 6 0 -2.169794 7.365890 8.062211 18 6 0 -0.873572 7.026029 7.791395 19 6 0 2.812867 4.525985 11.325768 20 6 0 0.072004 6.389153 8.713281 21 6 0 -0.186744 6.321727 10.085612 22 6 0 0.705712 5.710466 10.944436 23 6 0 1.886743 5.156832 10.440908 24 6 0 2.159075 5.225041 9.072422 25 6 0 1.257293 5.835963 8.221100 26 6 0 0.181199 9.636754 2.802572 27 6 0 1.215625 9.197568 1.983109 28 6 0 1.303578 9.659254 0.682830 29 6 0 0.394438 10.553035 0.148337 30 6 0 -0.638784 11.002665 0.958325 31 6 0 -0.723225 10.538858 2.255421 32 1 0 4.028632 12.277102 5.059657 33 1 0 0.081393 12.794391 3.887265 34 1 0 1.035046 7.887697 5.321171 35 1 0 -2.084296 8.956780 4.115799 36 1 0 -2.728253 7.215765 8.969671 37 1 0 -1.085748 6.764799 10.490636 38 1 0 0.501027 5.664383 12.004121 39 1 0 3.072629 4.797727 8.685251 40 1 0 1.460748 5.884239 7.161742 41 1 0 1.945482 8.504559 2.369599 42 1 0 0.500678 10.889584 -0.871970 43 1 0 -1.373826 11.707993 0.599935 44 1 0 -0.910514 10.826677 5.195704 45 1 0 0.187959 9.910933 6.236565 46 1 0 -0.383991 6.452764 3.711913 47 1 0 -2.151525 6.493601 3.618080 48 1 0 -1.181201 7.376835 2.433268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829079 0.000000 3 F 8.625004 5.410432 0.000000 4 O 4.656847 4.216297 4.776672 0.000000 5 N 5.378799 3.434943 5.616181 3.003071 0.000000 6 N 6.179241 4.712081 5.779359 3.122542 1.348208 7 N 7.490964 4.551506 5.739486 4.791097 2.185591 8 N 2.551755 5.222771 7.406993 2.813232 4.511611 9 N 9.329701 12.578292 13.263008 9.037320 10.424294 10 C 7.348636 5.181656 5.817917 4.227505 2.074583 11 C 6.310992 3.328009 5.588895 4.112495 1.344604 12 C 3.966645 2.912362 5.886402 2.415820 1.439876 13 C 3.993764 2.859989 4.866710 1.402351 2.492777 14 C 2.842494 3.063291 5.791090 2.435926 3.824628 15 C 3.753248 3.991299 5.470957 2.900248 5.032948 16 C 1.733293 4.198895 7.108840 2.963857 4.295422 17 C 1.713126 6.228000 9.483277 5.008885 5.941144 18 C 2.539031 6.266517 8.776988 4.119177 5.452596 19 C 8.173694 11.466185 12.351979 8.007625 9.417440 20 C 3.976255 7.542339 9.512577 4.796846 6.225620 21 C 4.691147 8.609357 10.869277 6.120292 7.218720 22 C 6.062009 9.830017 11.688131 7.001320 8.158435 23 C 6.750513 10.111395 11.294019 6.797996 8.233715 24 C 6.282120 9.224407 9.995172 5.635792 7.377954 25 C 4.969771 7.914220 9.033637 4.504004 6.329352 26 C 5.198334 2.365994 3.613904 2.345140 2.879576 27 C 6.351737 3.615600 2.342618 2.632899 3.659288 28 C 7.499929 4.069114 1.341349 4.014318 4.607533 29 C 7.729733 3.612056 2.345132 4.923592 4.944965 30 C 6.817928 2.344418 3.600646 4.775942 4.393526 31 C 5.516387 1.357507 4.053282 3.665505 3.359998 32 H 8.261076 6.232193 6.229425 4.908822 3.112520 33 H 6.238699 2.677961 5.791923 4.642685 2.127133 34 H 4.172387 4.758486 5.715111 0.970468 3.405155 35 H 2.838190 2.351688 6.086713 3.346844 4.021721 36 H 2.445659 7.117580 10.556639 6.066778 6.843569 37 H 4.413759 8.606475 11.378523 6.623412 7.436108 38 H 6.758144 10.679582 12.733500 8.021979 9.000586 39 H 7.104840 9.676341 9.854780 5.813076 7.718858 40 H 4.908871 7.316150 8.025721 3.644971 5.824953 41 H 6.506692 4.498666 2.585754 2.238045 3.911988 42 H 8.753597 4.499093 2.583111 5.962552 5.904930 43 H 7.248957 2.555797 4.497688 5.740231 5.050121 44 H 3.702372 2.318731 6.393022 3.345340 2.052953 45 H 3.616389 3.891722 6.706951 2.579131 2.052930 46 H 4.228220 4.803659 5.417885 2.552692 5.201494 47 H 3.541152 4.577943 6.408558 3.896052 5.934569 48 H 4.646241 3.727226 4.683931 3.257788 5.184092 6 7 8 9 10 6 N 0.000000 7 N 2.260892 0.000000 8 N 4.822414 6.672081 0.000000 9 N 9.773387 11.989293 7.608861 0.000000 10 C 1.318526 1.356297 6.124546 10.821500 0.000000 11 C 2.202711 1.316014 5.755359 11.718494 2.080451 12 C 2.434902 3.585358 3.287476 9.919626 3.462243 13 C 3.212626 4.412424 2.960519 9.977619 4.228649 14 C 4.648254 5.820817 2.465671 10.013752 5.718325 15 C 5.700042 6.886225 3.136600 10.290198 6.731168 16 C 4.954244 6.458876 1.300604 8.866873 6.173875 17 C 6.426334 8.089232 2.300858 7.743880 7.684736 18 C 5.701520 7.599851 1.376120 6.844970 7.008464 19 C 8.845043 11.070706 6.467126 1.158867 9.948447 20 C 6.175037 8.263950 2.455389 5.378910 7.470337 21 C 7.143084 9.194715 3.725382 4.819616 8.395242 22 C 7.890873 10.021660 4.864665 3.500805 9.095983 23 C 7.788652 10.009646 5.071725 2.586678 8.964403 24 C 6.908328 9.160125 4.231000 3.503762 8.100989 25 C 6.047894 8.253902 2.852551 4.823023 7.313204 26 C 3.666689 4.168510 4.417995 11.335182 4.292097 27 C 4.046953 4.522003 5.181522 11.559972 4.496372 28 C 5.021869 4.951597 6.523580 12.887429 5.169341 29 C 5.617361 5.085152 7.186251 13.940728 5.637038 30 C 5.345952 4.762609 6.661578 13.763194 5.468627 31 C 4.422222 4.293346 5.338258 12.521773 4.818344 32 H 2.093362 2.143891 6.849351 10.830932 1.077111 33 H 3.225294 2.145101 6.092639 12.481320 3.138543 34 H 3.441181 5.353396 2.001061 8.161751 4.678463 35 H 5.075270 5.883976 3.315424 10.918079 6.020531 36 H 7.312442 8.950467 3.339673 7.700194 8.550508 37 H 7.507375 9.423887 4.067267 5.621163 8.739622 38 H 8.739386 10.821848 5.822285 3.478930 9.910448 39 H 7.118693 9.376251 4.866746 3.484938 8.244917 40 H 5.548845 7.730698 2.497077 5.636261 6.806153 41 H 3.979536 4.870714 4.937483 10.789138 4.540054 42 H 6.530797 5.772603 8.255027 14.950420 6.406846 43 H 6.101667 5.247180 7.413232 14.648384 6.134204 44 H 3.278208 3.907051 3.767491 10.646638 4.105195 45 H 2.596549 4.192450 2.685313 8.939476 3.798378 46 H 5.619705 7.053530 2.930206 9.537912 6.699495 47 H 6.658083 7.845085 3.443723 10.479580 7.723107 48 H 5.901780 6.797168 4.136763 11.234251 6.777470 11 12 13 14 15 11 C 0.000000 12 C 2.507493 0.000000 13 C 3.426940 1.547503 0.000000 14 C 4.698551 2.530397 1.561129 0.000000 15 C 5.861104 3.896547 2.548969 1.529006 0.000000 16 C 5.369038 2.891658 2.505610 1.499202 2.477742 17 C 7.061203 4.642952 4.775904 3.903956 4.685742 18 C 6.700551 4.260876 4.244029 3.657668 4.329553 19 C 10.726420 8.843488 8.896622 8.886682 9.195260 20 C 7.537186 5.240656 5.257458 4.914582 5.441776 21 C 8.495654 6.283424 6.501586 6.128404 6.734157 22 C 9.452845 7.360937 7.564902 7.319998 7.836867 23 C 9.557499 7.552615 7.597663 7.512107 7.872120 24 C 8.716428 6.711529 6.566835 6.564446 6.804958 25 C 7.673484 5.513222 5.313554 5.206446 5.503903 26 C 3.272108 2.526763 1.516911 2.515673 3.005898 27 C 3.979680 3.630198 2.524335 3.557449 3.574423 28 C 4.563798 4.767141 3.792832 4.698191 4.578836 29 C 4.595425 5.104092 4.332911 5.070867 5.084123 30 C 3.987308 4.385669 3.832032 4.403618 4.703263 31 C 3.276389 3.084967 2.547518 3.130451 3.707534 32 H 3.119892 4.447628 5.127865 6.640190 7.571824 33 H 1.077384 2.827669 3.677451 4.707321 5.882588 34 H 4.652845 2.617253 1.920180 2.505693 3.040656 35 H 4.650623 2.758514 2.158494 1.090114 2.155236 36 H 7.931881 5.585992 5.826707 4.937435 5.690523 37 H 8.646798 6.439091 6.792906 6.298279 7.021395 38 H 10.263942 8.222211 8.525311 8.251439 8.816783 39 H 9.039255 7.172763 6.907036 7.035367 7.137417 40 H 7.155783 5.029479 4.594338 4.575015 4.723064 41 H 4.471115 3.882941 2.718491 3.785192 3.665333 42 H 5.418768 6.151035 5.412202 6.114643 6.041172 43 H 4.457498 5.044655 4.676066 5.090824 5.453515 44 H 2.653066 1.086915 2.180420 2.667933 4.137288 45 H 3.279073 1.087603 2.157068 2.840148 4.205571 46 H 6.161886 4.167622 2.765954 2.155793 1.088097 47 H 6.755829 4.689157 3.499580 2.165697 1.088619 48 H 5.811348 4.236014 2.803075 2.164681 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.425409 0.000000 18 C 2.222775 1.367128 0.000000 19 C 7.717340 6.598694 5.686109 0.000000 20 C 3.586005 2.530527 1.466151 4.220048 0.000000 21 C 4.711684 3.019422 2.496238 3.709493 1.398137 22 C 5.962645 4.395017 3.763842 2.447143 2.416661 23 C 6.306150 5.195539 4.258304 1.427813 2.792237 24 C 5.521382 4.933849 3.752537 2.448201 2.416610 25 C 4.140992 3.756441 2.478203 3.711444 1.397559 26 C 3.835267 6.192560 5.728593 10.280588 6.745022 27 C 4.832324 7.195248 6.543432 10.566936 7.381753 28 C 6.074867 8.472255 7.887049 11.912200 8.757767 29 C 6.521072 8.908569 8.512577 12.927068 9.528911 30 C 5.824399 8.126213 7.909463 12.702171 9.051467 31 C 4.494982 6.773412 6.558169 11.442455 7.717280 32 H 7.039824 8.459068 7.685556 10.041018 7.979463 33 H 5.485211 7.208789 7.030518 11.452458 8.019825 34 H 2.503648 4.249304 3.238410 7.107527 3.831383 35 H 2.116673 4.255868 4.324773 9.777413 5.690271 36 H 3.480403 1.076056 2.205488 6.594703 2.930949 37 H 4.819562 2.726483 2.720140 4.572628 2.154179 38 H 6.850003 5.056389 4.635803 2.664717 3.396908 39 H 6.159556 5.870829 4.619178 2.667142 3.396641 40 H 3.755857 4.023303 2.673798 4.583905 2.142620 41 H 4.855593 7.116031 6.287208 9.838413 6.944578 42 H 7.578585 9.968321 9.584858 13.950856 10.597862 43 H 6.467111 8.670236 8.595821 13.570303 9.808510 44 H 3.050657 4.666873 4.602597 9.546725 5.747200 45 H 2.621851 3.920361 3.444854 7.860520 4.307030 46 H 2.745752 4.790406 4.148554 8.479573 5.022516 47 H 2.700172 4.528965 4.396953 9.376841 5.560222 48 H 3.427233 5.715106 5.378404 10.156598 6.479553 21 22 23 24 25 21 C 0.000000 22 C 1.381194 0.000000 23 C 2.404696 1.398172 0.000000 24 C 2.780672 2.419160 1.396986 0.000000 25 C 2.407823 2.781465 2.405197 1.382456 0.000000 26 C 8.010458 9.054324 9.017913 7.917463 6.705552 27 C 8.711351 9.629396 9.397463 8.181040 7.086230 28 C 10.088233 11.011399 10.762526 9.527821 8.452527 29 C 10.816245 11.836516 11.716783 10.542332 9.389611 30 C 10.267564 11.381452 11.422409 10.346377 9.112509 31 C 8.909764 10.042620 10.138064 9.111301 7.850414 32 H 8.859802 9.423011 9.178442 8.326410 7.691769 33 H 8.965867 10.018753 10.224570 9.407320 8.281581 34 H 5.161872 6.039032 5.864701 4.735511 3.559297 35 H 6.795798 8.059341 8.379485 7.516661 6.144853 36 H 2.916144 4.237656 5.263262 5.278211 4.283549 37 H 1.081002 2.127647 3.379901 3.861484 3.391662 38 H 2.141451 1.080256 2.149756 3.396617 3.861687 39 H 3.860971 3.396955 2.148863 1.080315 2.142152 40 H 3.384470 3.861223 3.385782 2.138434 1.079798 41 H 8.297469 9.103396 8.738235 7.465166 6.468004 42 H 11.891444 12.903206 12.758010 11.564093 10.430506 43 H 10.972651 12.136865 12.263514 11.238020 9.974251 44 H 6.688020 7.863569 8.214862 7.471924 6.225723 45 H 5.276169 6.330563 6.569919 5.821079 4.656955 46 H 6.378097 7.351724 7.219075 6.058840 4.838081 47 H 6.761573 7.902695 8.040245 7.066849 5.765442 48 H 7.788489 8.875652 8.857934 7.737314 6.466803 26 27 28 29 30 26 C 0.000000 27 C 1.390843 0.000000 28 C 2.398656 1.382612 0.000000 29 C 2.816027 2.424465 1.382412 0.000000 30 C 2.437074 2.783414 2.377692 1.387731 0.000000 31 C 1.389658 2.373258 2.711950 2.385199 1.380110 32 H 5.183494 5.182826 5.782358 6.348295 6.342703 33 H 3.340238 4.224859 4.646636 4.370499 3.508223 34 H 3.183017 3.590407 4.972396 5.854282 5.615973 35 H 2.705438 3.936474 4.874057 4.942965 4.030483 36 H 7.235966 8.264004 9.534046 9.935014 9.104294 37 H 8.304192 9.142904 10.501419 11.113273 10.441467 38 H 10.027489 10.649635 12.032236 12.824582 12.320959 39 H 8.147543 8.229567 9.529046 10.638382 10.582118 40 H 5.892451 6.152762 7.500116 8.492499 8.311962 41 H 2.140567 1.078112 2.142557 3.396468 3.861432 42 H 3.895370 3.394929 2.139103 1.079619 2.158967 43 H 3.399962 3.862727 3.372343 2.159775 1.079916 44 H 2.887011 4.182730 5.160534 5.220507 4.249728 45 H 3.444928 4.433608 5.670267 6.125476 5.453000 46 H 3.359186 3.616833 4.722796 5.487918 5.324356 47 H 3.998257 4.617604 5.529447 5.916083 5.449251 48 H 2.664537 3.043434 3.800999 4.218032 3.951749 31 32 33 34 35 31 C 0.000000 32 H 5.784927 0.000000 33 H 2.897888 4.150035 0.000000 34 H 4.418031 5.319476 5.200114 0.000000 35 H 2.795799 7.020207 4.412448 3.510863 0.000000 36 H 7.755272 9.303808 8.052703 5.284455 5.196720 37 H 9.066075 9.275662 9.017910 5.699301 6.814721 38 H 10.967974 10.217516 10.811866 7.063295 8.930253 39 H 9.418695 8.366596 9.793610 5.001669 8.048074 40 H 7.106842 7.202881 7.770136 2.753683 5.593355 41 H 3.357589 5.080158 4.917397 3.149792 4.415068 42 H 3.376613 7.039593 5.143385 6.903033 5.941014 43 H 2.128565 7.028482 3.755591 6.533559 4.520535 44 H 2.960267 5.149505 2.562770 3.526832 2.457738 45 H 4.132077 4.662042 3.720873 2.376760 3.251339 46 H 4.351162 7.430381 6.361097 2.581164 3.053565 47 H 4.501220 8.586115 6.690167 3.872758 2.513860 48 H 3.199963 7.619246 5.749623 3.675964 2.478450 36 37 38 39 40 36 H 0.000000 37 H 2.283533 0.000000 38 H 4.694989 2.453449 0.000000 39 H 6.291107 4.941749 4.287088 0.000000 40 H 4.752820 4.282705 4.941461 2.469767 0.000000 41 H 8.189367 8.841174 10.147762 7.409354 5.483218 42 H 10.990033 12.191776 13.895914 11.621795 9.513976 43 H 9.595159 11.060927 13.042076 11.528012 9.219991 44 H 5.530433 6.675767 8.660039 8.024375 5.823734 45 H 4.820591 5.442206 7.169093 6.360995 4.323217 46 H 5.807044 6.822090 8.376487 6.278651 3.953177 47 H 5.430807 6.959989 8.834553 7.472884 5.096801 48 H 6.718920 8.081143 9.867301 7.989628 5.618381 41 42 43 44 45 41 H 0.000000 42 H 4.275929 0.000000 43 H 4.940800 2.519933 0.000000 44 H 4.640669 6.229934 4.702390 0.000000 45 H 4.474394 7.182397 6.118840 1.768791 0.000000 46 H 3.382028 6.440495 6.187213 4.648653 4.319714 47 H 4.731608 6.820512 6.074858 4.775411 4.899776 48 H 3.324449 5.108103 4.707138 4.427836 4.770883 46 47 48 46 H 0.000000 47 H 1.770494 0.000000 48 H 1.767593 1.767883 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393422 0.0703519 0.0656439 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.7055425902 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.6657200428 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65150.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= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 199 130. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2370 628. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54787844 A.U. after 3 cycles NFock= 3 Conv=0.66D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000186 0.000000500 -0.000000590 2 9 0.000001013 0.000001036 0.000000231 3 9 0.000001065 0.000000745 0.000000412 4 8 0.000000138 -0.000000011 0.000000072 5 7 0.000000536 0.000000198 0.000000622 6 7 0.000000878 -0.000000644 0.000000957 7 7 0.000001106 -0.000000314 0.000001283 8 7 -0.000000384 -0.000000089 -0.000000372 9 7 -0.000002069 -0.000002277 -0.000000495 10 6 0.000001011 -0.000000414 0.000001208 11 6 0.000001168 0.000000126 0.000000952 12 6 0.000000419 -0.000000022 0.000000325 13 6 0.000000296 0.000000482 0.000000064 14 6 0.000000141 0.000000615 -0.000000284 15 6 -0.000000073 0.000000867 -0.000000535 16 6 -0.000000425 0.000000453 -0.000000566 17 6 -0.000000607 0.000000047 -0.000000687 18 6 -0.000000796 -0.000000304 -0.000000238 19 6 -0.000001799 -0.000002057 -0.000000453 20 6 -0.000001021 -0.000000646 -0.000000577 21 6 -0.000001251 -0.000000861 -0.000000710 22 6 -0.000001572 -0.000001278 -0.000000534 23 6 -0.000001633 -0.000001443 -0.000000574 24 6 -0.000001392 -0.000001254 -0.000000612 25 6 -0.000001149 -0.000000865 -0.000000392 26 6 0.000000695 0.000000642 0.000000170 27 6 0.000000674 0.000000567 0.000000309 28 6 0.000000903 0.000000879 0.000000463 29 6 0.000001334 0.000001176 0.000000447 30 6 0.000001286 0.000001230 0.000000467 31 6 0.000000970 0.000000980 0.000000303 32 1 0.000001004 -0.000000834 0.000001421 33 1 0.000001390 0.000000391 0.000000967 34 1 -0.000000139 -0.000000149 -0.000000022 35 1 0.000000321 0.000000879 -0.000000254 36 1 -0.000000819 -0.000000045 -0.000000757 37 1 -0.000001183 -0.000000744 -0.000000597 38 1 -0.000001669 -0.000001502 -0.000000578 39 1 -0.000001399 -0.000001444 -0.000000411 40 1 -0.000000912 -0.000000686 -0.000000450 41 1 0.000000468 0.000000307 0.000000241 42 1 0.000001543 0.000001385 0.000000559 43 1 0.000001517 0.000001516 0.000000461 44 1 0.000000628 0.000000364 0.000000322 45 1 0.000000245 -0.000000139 0.000000329 46 1 -0.000000243 0.000000556 -0.000000580 47 1 -0.000000223 0.000001036 -0.000000836 48 1 0.000000195 0.000001045 -0.000000480 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002277 RMS 0.000000862 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 0.000000055 Search for a local minimum. Step number 155 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 155 DE= -2.46D-11 DEPred=-6.18D-12 R= 3.97D+00 Trust test= 3.97D+00 RLast= 7.63D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 0 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 ITU= -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00173 0.00196 0.00310 0.00371 0.00691 Eigenvalues --- 0.00860 0.01142 0.01376 0.01700 0.01776 Eigenvalues --- 0.01839 0.01878 0.01945 0.02113 0.02127 Eigenvalues --- 0.02183 0.02194 0.02222 0.02231 0.02237 Eigenvalues --- 0.02247 0.02257 0.02267 0.02281 0.02296 Eigenvalues --- 0.02310 0.02319 0.02320 0.02335 0.02404 Eigenvalues --- 0.02503 0.02589 0.02658 0.03770 0.04565 Eigenvalues --- 0.04861 0.05001 0.05392 0.05463 0.05590 Eigenvalues --- 0.05706 0.06019 0.06601 0.06758 0.07133 Eigenvalues --- 0.07617 0.08081 0.08322 0.09526 0.12798 Eigenvalues --- 0.15292 0.15551 0.15887 0.15922 0.15996 Eigenvalues --- 0.16001 0.16001 0.16003 0.16006 0.16021 Eigenvalues --- 0.16031 0.16130 0.16233 0.16700 0.17182 Eigenvalues --- 0.19021 0.19625 0.20968 0.22059 0.22245 Eigenvalues --- 0.22712 0.23006 0.23139 0.23777 0.24111 Eigenvalues --- 0.24488 0.24647 0.24897 0.25001 0.25008 Eigenvalues --- 0.25607 0.25786 0.26023 0.26425 0.27438 Eigenvalues --- 0.29720 0.29863 0.30634 0.30965 0.32535 Eigenvalues --- 0.33769 0.34294 0.34803 0.34988 0.35047 Eigenvalues --- 0.35136 0.35329 0.35526 0.35894 0.35955 Eigenvalues --- 0.35992 0.36022 0.36034 0.36084 0.36179 Eigenvalues --- 0.36504 0.36575 0.36637 0.37341 0.38356 Eigenvalues --- 0.39233 0.41306 0.41933 0.42929 0.43212 Eigenvalues --- 0.43499 0.44250 0.46140 0.46472 0.47200 Eigenvalues --- 0.47266 0.47540 0.48007 0.48353 0.48635 Eigenvalues --- 0.48856 0.50051 0.51082 0.52332 0.52822 Eigenvalues --- 0.53079 0.53695 0.54955 0.56202 0.60955 Eigenvalues --- 0.64658 0.68365 1.29424 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 155 154 153 152 151 150 149 148 147 146 RFO step: Lambda=-6.73934542D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.25424 0.74576 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001991 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27545 -0.00000 -0.00000 -0.00000 -0.00000 3.27545 R2 3.23734 0.00000 0.00000 -0.00000 0.00000 3.23734 R3 2.56532 -0.00000 -0.00000 -0.00000 -0.00000 2.56532 R4 2.53478 0.00000 0.00000 0.00000 0.00000 2.53478 R5 2.65006 0.00000 0.00000 0.00000 0.00000 2.65006 R6 1.83392 0.00000 0.00000 0.00000 0.00000 1.83392 R7 2.54774 0.00000 0.00000 0.00000 0.00000 2.54775 R8 2.54093 -0.00000 -0.00000 -0.00000 -0.00000 2.54093 R9 2.72097 0.00000 0.00000 0.00000 0.00000 2.72097 R10 2.49165 0.00000 -0.00000 0.00000 0.00000 2.49165 R11 2.56303 0.00000 0.00000 -0.00000 -0.00000 2.56303 R12 2.48691 -0.00000 -0.00000 -0.00000 -0.00000 2.48691 R13 2.45779 0.00000 0.00000 0.00000 0.00000 2.45779 R14 2.60049 0.00000 -0.00000 0.00000 -0.00000 2.60049 R15 2.18994 0.00000 0.00000 -0.00000 -0.00000 2.18994 R16 2.03545 0.00000 0.00000 -0.00000 0.00000 2.03545 R17 2.03596 -0.00000 -0.00000 0.00000 -0.00000 2.03596 R18 2.92436 -0.00000 -0.00000 -0.00000 -0.00000 2.92436 R19 2.05397 -0.00000 0.00000 0.00000 0.00000 2.05397 R20 2.05527 0.00000 0.00000 0.00000 0.00000 2.05527 R21 2.95011 0.00000 0.00000 0.00000 0.00000 2.95011 R22 2.86655 -0.00000 -0.00000 -0.00000 -0.00000 2.86655 R23 2.88940 -0.00000 -0.00000 -0.00000 -0.00000 2.88940 R24 2.83308 -0.00000 -0.00000 -0.00000 -0.00000 2.83308 R25 2.06002 -0.00000 -0.00000 -0.00000 -0.00000 2.06002 R26 2.05621 0.00000 -0.00000 0.00000 -0.00000 2.05621 R27 2.05719 -0.00000 -0.00000 0.00000 -0.00000 2.05719 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58350 -0.00000 -0.00000 -0.00000 -0.00000 2.58350 R30 2.03345 -0.00000 0.00000 -0.00000 0.00000 2.03345 R31 2.77062 -0.00000 -0.00000 0.00000 -0.00000 2.77062 R32 2.69818 0.00000 -0.00000 0.00000 0.00000 2.69818 R33 2.64210 -0.00000 -0.00000 -0.00000 -0.00000 2.64210 R34 2.64100 -0.00000 -0.00000 0.00000 -0.00000 2.64100 R35 2.61008 0.00000 0.00000 0.00000 0.00000 2.61008 R36 2.04280 0.00000 0.00000 -0.00000 0.00000 2.04280 R37 2.64216 0.00000 -0.00000 0.00000 -0.00000 2.64216 R38 2.04139 0.00000 -0.00000 0.00000 0.00000 2.04139 R39 2.63992 0.00000 0.00000 0.00000 0.00000 2.63992 R40 2.61246 -0.00000 -0.00000 0.00000 -0.00000 2.61246 R41 2.04150 0.00000 -0.00000 0.00000 0.00000 2.04150 R42 2.04052 0.00000 0.00000 0.00000 0.00000 2.04052 R43 2.62831 -0.00000 -0.00000 0.00000 -0.00000 2.62831 R44 2.62607 -0.00000 0.00000 0.00000 0.00000 2.62607 R45 2.61276 -0.00000 0.00000 0.00000 0.00000 2.61276 R46 2.03734 -0.00000 -0.00000 0.00000 -0.00000 2.03734 R47 2.61238 -0.00000 -0.00000 0.00000 -0.00000 2.61238 R48 2.62243 0.00000 0.00000 0.00000 0.00000 2.62243 R49 2.04018 -0.00000 -0.00000 0.00000 -0.00000 2.04018 R50 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000125 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-2.343099D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901148 8.086286 6.690734 2 9 0 -1.728370 11.014380 3.034128 3 9 0 2.309236 9.219946 -0.088455 4 8 0 1.183025 8.321561 4.465791 5 7 0 1.082101 11.276535 4.991512 6 7 0 2.353299 11.065669 5.388071 7 7 0 2.189108 12.999840 4.228910 8 7 0 -0.473191 7.322537 6.508629 9 7 0 3.562757 4.012991 12.045125 10 6 0 2.973044 12.125792 4.907899 11 6 0 1.006463 12.426897 4.299481 12 6 0 0.044186 10.308588 5.234527 13 6 0 0.064050 9.132851 4.228538 14 6 0 -1.251567 8.307417 4.386443 15 6 0 -1.243533 7.077579 3.477986 16 6 0 -1.419508 7.883121 5.814510 17 6 0 -2.169788 7.365900 8.062214 18 6 0 -0.873568 7.026031 7.791394 19 6 0 2.812860 4.525971 11.325765 20 6 0 0.072006 6.389152 8.713280 21 6 0 -0.186726 6.321757 10.085615 22 6 0 0.705726 5.710491 10.944439 23 6 0 1.886739 5.156822 10.440906 24 6 0 2.159055 5.225001 9.072415 25 6 0 1.257277 5.835928 8.221094 26 6 0 0.181201 9.636755 2.802573 27 6 0 1.215631 9.197574 1.983112 28 6 0 1.303584 9.659260 0.682833 29 6 0 0.394441 10.553037 0.148337 30 6 0 -0.638784 11.002663 0.958324 31 6 0 -0.723226 10.538855 2.255419 32 1 0 4.028618 12.277121 5.059661 33 1 0 0.081378 12.794391 3.887265 34 1 0 1.035049 7.887699 5.321172 35 1 0 -2.084294 8.956771 4.115793 36 1 0 -2.728245 7.215779 8.969675 37 1 0 -1.085715 6.764857 10.490642 38 1 0 0.501055 5.664433 12.004128 39 1 0 3.072596 4.797661 8.685241 40 1 0 1.460719 5.884181 7.161733 41 1 0 1.945490 8.504569 2.369603 42 1 0 0.500682 10.889587 -0.871968 43 1 0 -1.373829 11.707988 0.599933 44 1 0 -0.910521 10.826673 5.195703 45 1 0 0.187955 9.910934 6.236566 46 1 0 -0.383979 6.452760 3.711919 47 1 0 -2.151512 6.493594 3.618076 48 1 0 -1.181183 7.376827 2.433268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829070 0.000000 3 F 8.625004 5.410432 0.000000 4 O 4.656844 4.216297 4.776672 0.000000 5 N 5.378784 3.434942 5.616181 3.003072 0.000000 6 N 6.179229 4.712080 5.779357 3.122542 1.348209 7 N 7.490948 4.551505 5.739483 4.791098 2.185591 8 N 2.551755 5.222771 7.406994 2.813234 4.511616 9 N 9.329700 12.578297 13.263011 9.037323 10.424307 10 C 7.348622 5.181655 5.817915 4.227505 2.074583 11 C 6.310976 3.328008 5.588894 4.112496 1.344604 12 C 3.966631 2.912362 5.886402 2.415820 1.439876 13 C 3.993759 2.859988 4.866710 1.402351 2.492778 14 C 2.842495 3.063290 5.791091 2.435926 3.824628 15 C 3.753256 3.991301 5.470960 2.900247 5.032948 16 C 1.733293 4.198893 7.108841 2.963857 4.295420 17 C 1.713126 6.227993 9.483277 5.008882 5.941132 18 C 2.539030 6.266514 8.776989 4.119176 5.452593 19 C 8.173693 11.466188 12.351982 8.007628 9.417452 20 C 3.976255 7.542338 9.512578 4.796846 6.225622 21 C 4.691147 8.609346 10.869269 6.120282 7.218700 22 C 6.062009 9.830009 11.688124 7.001312 8.158421 23 C 6.750512 10.111398 11.294021 6.797998 8.233724 24 C 6.282119 9.224419 9.995183 5.635805 7.377985 25 C 4.969770 7.914232 9.033648 4.504018 6.329383 26 C 5.198330 2.365994 3.613904 2.345141 2.879576 27 C 6.351736 3.615600 2.342618 2.632899 3.659288 28 C 7.499927 4.069113 1.341349 4.014318 4.607532 29 C 7.729730 3.612056 2.345132 4.923592 4.944964 30 C 6.817923 2.344418 3.600646 4.775942 4.393525 31 C 5.516381 1.357507 4.053282 3.665506 3.359997 32 H 8.261063 6.232192 6.229422 4.908822 3.112520 33 H 6.238682 2.677960 5.791922 4.642686 2.127133 34 H 4.172384 4.758486 5.715111 0.970468 3.405157 35 H 2.838189 2.351687 6.086712 3.346844 4.021722 36 H 2.445659 7.117573 10.556638 6.066775 6.843556 37 H 4.413759 8.606454 11.378508 6.623393 7.436067 38 H 6.758144 10.679568 12.733489 8.021966 9.000560 39 H 7.104839 9.676360 9.854799 5.813098 7.718906 40 H 4.908869 7.316171 8.025741 3.645001 5.825005 41 H 6.506692 4.498666 2.585754 2.238046 3.911988 42 H 8.753594 4.499093 2.583111 5.962552 5.904929 43 H 7.248951 2.555797 4.497688 5.740231 5.050120 44 H 3.702355 2.318732 6.393022 3.345339 2.052953 45 H 3.616375 3.891723 6.706950 2.579131 2.052930 46 H 4.228226 4.803662 5.417893 2.552693 5.201496 47 H 3.541166 4.577942 6.408560 3.896053 5.934569 48 H 4.646249 3.727229 4.683930 3.257784 5.184091 6 7 8 9 10 6 N 0.000000 7 N 2.260892 0.000000 8 N 4.822419 6.672086 0.000000 9 N 9.773404 11.989312 7.608861 0.000000 10 C 1.318526 1.356297 6.124551 10.821520 0.000000 11 C 2.202711 1.316014 5.755363 11.718509 2.080451 12 C 2.434902 3.585358 3.287479 9.919634 3.462243 13 C 3.212626 4.412423 2.960520 9.977623 4.228649 14 C 4.648255 5.820816 2.465670 10.013752 5.718325 15 C 5.700042 6.886225 3.136594 10.290189 6.731168 16 C 4.954244 6.458874 1.300605 8.866873 6.173873 17 C 6.426324 8.089220 2.300859 7.743878 7.684725 18 C 5.701518 7.599848 1.376120 6.844970 7.008462 19 C 8.845058 11.070722 6.467126 1.158867 9.948465 20 C 6.175041 8.263952 2.455389 5.378910 7.470341 21 C 7.143063 9.194693 3.725380 4.819617 8.395220 22 C 7.890858 10.021645 4.864663 3.500805 9.095968 23 C 7.788664 10.009658 5.071725 2.586678 8.964417 24 C 6.908366 9.160162 4.231002 3.503762 8.101030 25 C 6.047931 8.253937 2.852553 4.823023 7.313242 26 C 3.666688 4.168509 4.417996 11.335185 4.292096 27 C 4.046951 4.522002 5.181523 11.559975 4.496370 28 C 5.021868 4.951595 6.523580 12.887432 5.169338 29 C 5.617359 5.085149 7.186252 13.940731 5.637036 30 C 5.345951 4.762607 6.661579 13.763198 5.468625 31 C 4.422221 4.293344 5.338259 12.521777 4.818343 32 H 2.093362 2.143891 6.849357 10.830954 1.077111 33 H 3.225294 2.145101 6.092642 12.481333 3.138543 34 H 3.441184 5.353398 2.001062 8.161754 4.678466 35 H 5.075270 5.883976 3.315425 10.918079 6.020531 36 H 7.312429 8.950451 3.339673 7.700191 8.550494 37 H 7.507331 9.423841 4.067262 5.621163 8.739575 38 H 8.739358 10.821818 5.822283 3.478930 9.910417 39 H 7.118753 9.376310 4.866748 3.484937 8.244982 40 H 5.548909 7.730757 2.497082 5.636261 6.806218 41 H 3.979534 4.870712 4.937484 10.789141 4.540052 42 H 6.530795 5.772600 8.255028 14.950424 6.406843 43 H 6.101665 5.247178 7.413232 14.648388 6.134202 44 H 3.278208 3.907051 3.767493 10.646645 4.105195 45 H 2.596549 4.192450 2.685318 8.939484 3.798378 46 H 5.619707 7.053532 2.930197 9.537899 6.699497 47 H 6.658084 7.845084 3.443720 10.479572 7.723107 48 H 5.901778 6.797166 4.136758 11.234241 6.777468 11 12 13 14 15 11 C 0.000000 12 C 2.507492 0.000000 13 C 3.426940 1.547503 0.000000 14 C 4.698551 2.530397 1.561129 0.000000 15 C 5.861104 3.896547 2.548969 1.529006 0.000000 16 C 5.369036 2.891656 2.505609 1.499202 2.477743 17 C 7.061191 4.642942 4.775900 3.903956 4.685747 18 C 6.700547 4.260872 4.244028 3.657667 4.329552 19 C 10.726433 8.843495 8.896625 8.886681 9.195252 20 C 7.537188 5.240657 5.257458 4.914581 5.441772 21 C 8.495633 6.283407 6.501576 6.128401 6.734157 22 C 9.452831 7.360926 7.564894 7.319995 7.836865 23 C 9.557509 7.552621 7.597666 7.512106 7.872113 24 C 8.716460 6.711551 6.566848 6.564447 6.804946 25 C 7.673515 5.513244 5.313567 5.206448 5.503891 26 C 3.272107 2.526763 1.516911 2.515673 3.005900 27 C 3.979680 3.630198 2.524335 3.557450 3.574425 28 C 4.563797 4.767140 3.792832 4.698192 4.578839 29 C 4.595424 5.104092 4.332911 5.070867 5.084125 30 C 3.987306 4.385669 3.832032 4.403618 4.703265 31 C 3.276388 3.084967 2.547517 3.130451 3.707536 32 H 3.119893 4.447628 5.127865 6.640191 7.571823 33 H 1.077384 2.827669 3.677451 4.707320 5.882588 34 H 4.652847 2.617254 1.920180 2.505693 3.040652 35 H 4.650623 2.758515 2.158494 1.090113 2.155236 36 H 7.931866 5.585980 5.826702 4.937436 5.690529 37 H 8.646755 6.439057 6.792886 6.298273 7.021399 38 H 10.263915 8.222191 8.525298 8.251435 8.816783 39 H 9.039305 7.172797 6.907057 7.035370 7.137401 40 H 7.155834 5.029520 4.594363 4.575019 4.723046 41 H 4.471114 3.882941 2.718491 3.785193 3.665335 42 H 5.418766 6.151035 5.412202 6.114644 6.041175 43 H 4.457497 5.044655 4.676066 5.090824 5.453518 44 H 2.653066 1.086915 2.180419 2.667933 4.137288 45 H 3.279073 1.087603 2.157068 2.840149 4.205570 46 H 6.161889 4.167622 2.765956 2.155793 1.088097 47 H 6.755828 4.689157 3.499580 2.165697 1.088619 48 H 5.811347 4.236013 2.803073 2.164681 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.425409 0.000000 18 C 2.222775 1.367128 0.000000 19 C 7.717340 6.598693 5.686109 0.000000 20 C 3.586004 2.530526 1.466151 4.220048 0.000000 21 C 4.711682 3.019424 2.496237 3.709493 1.398137 22 C 5.962643 4.395018 3.763842 2.447143 2.416661 23 C 6.306149 5.195538 4.258303 1.427813 2.792236 24 C 5.521383 4.933846 3.752536 2.448201 2.416609 25 C 4.140993 3.756438 2.478202 3.711443 1.397559 26 C 3.835266 6.192556 5.728592 10.280591 6.745022 27 C 4.832324 7.195246 6.543432 10.566938 7.381753 28 C 6.074867 8.472253 7.887049 11.912203 8.757767 29 C 6.521071 8.908566 8.512576 12.927071 9.528911 30 C 5.824398 8.126209 7.909461 12.702174 9.051467 31 C 4.494981 6.773407 6.558167 11.442458 7.717279 32 H 7.039823 8.459057 7.685555 10.041038 7.979467 33 H 5.485208 7.208776 7.030514 11.452469 8.019826 34 H 2.503648 4.249302 3.238410 7.107529 3.831383 35 H 2.116673 4.255869 4.324773 9.777413 5.690272 36 H 3.480403 1.076056 2.205487 6.594700 2.930948 37 H 4.819558 2.726487 2.720139 4.572629 2.154179 38 H 6.850001 5.056390 4.635802 2.664717 3.396908 39 H 6.159558 5.870826 4.619178 2.667142 3.396641 40 H 3.755859 4.023299 2.673797 4.583905 2.142620 41 H 4.855594 7.116031 6.287208 9.838415 6.944579 42 H 7.578585 9.968319 9.584857 13.950859 10.597862 43 H 6.467109 8.670231 8.595819 13.570306 9.808510 44 H 3.050653 4.666860 4.602593 9.546731 5.747199 45 H 2.621849 3.920349 3.444850 7.860528 4.307030 46 H 2.745750 4.790408 4.148549 8.479561 5.022508 47 H 2.700174 4.528975 4.396956 9.376834 5.560220 48 H 3.427233 5.715111 5.378402 10.156588 6.479548 21 22 23 24 25 21 C 0.000000 22 C 1.381194 0.000000 23 C 2.404696 1.398172 0.000000 24 C 2.780672 2.419160 1.396987 0.000000 25 C 2.407824 2.781466 2.405197 1.382456 0.000000 26 C 8.010449 9.054317 9.017915 7.917475 6.705565 27 C 8.711343 9.629389 9.397465 8.181052 7.086241 28 C 10.088224 11.011393 10.762528 9.527832 8.452538 29 C 10.816236 11.836509 11.716785 10.542343 9.389622 30 C 10.267555 11.381444 11.422411 10.346389 9.112520 31 C 8.909754 10.042612 10.138066 9.111313 7.850426 32 H 8.859780 9.422995 9.178458 8.326455 7.691811 33 H 8.965847 10.018740 10.224578 9.407348 8.281607 34 H 5.161863 6.039025 5.864703 4.735523 3.559312 35 H 6.795796 8.059340 8.379485 7.516664 6.144856 36 H 2.916147 4.237657 5.263259 5.278206 4.283544 37 H 1.081002 2.127647 3.379902 3.861484 3.391662 38 H 2.141451 1.080256 2.149756 3.396617 3.861688 39 H 3.860971 3.396955 2.148863 1.080315 2.142152 40 H 3.384470 3.861224 3.385782 2.138434 1.079798 41 H 8.297461 9.103389 8.738237 7.465177 6.468016 42 H 11.891435 12.903199 12.758012 11.564104 10.430517 43 H 10.972641 12.136858 12.263516 11.238031 9.974262 44 H 6.688003 7.863557 8.214866 7.471942 6.225743 45 H 5.276150 6.330551 6.569926 5.821103 4.656981 46 H 6.378093 7.351719 7.219064 6.058823 4.838064 47 H 6.761581 7.902700 8.040239 7.066834 5.765426 48 H 7.788487 8.875648 8.857925 7.737301 6.466791 26 27 28 29 30 26 C 0.000000 27 C 1.390842 0.000000 28 C 2.398655 1.382612 0.000000 29 C 2.816027 2.424465 1.382412 0.000000 30 C 2.437074 2.783414 2.377692 1.387731 0.000000 31 C 1.389658 2.373258 2.711950 2.385199 1.380110 32 H 5.183493 5.182824 5.782355 6.348292 6.342701 33 H 3.340238 4.224859 4.646636 4.370499 3.508222 34 H 3.183017 3.590407 4.972396 5.854282 5.615973 35 H 2.705438 3.936473 4.874056 4.942964 4.030482 36 H 7.235963 8.264003 9.534044 9.935012 9.104289 37 H 8.304173 9.142887 10.501402 11.113255 10.441448 38 H 10.027476 10.649623 12.032225 12.824570 12.320947 39 H 8.147563 8.229586 9.529066 10.638402 10.582138 40 H 5.892474 6.152784 7.500137 8.492519 8.311982 41 H 2.140567 1.078112 2.142557 3.396468 3.861432 42 H 3.895370 3.394929 2.139103 1.079619 2.158967 43 H 3.399962 3.862728 3.372343 2.159775 1.079916 44 H 2.887011 4.182730 5.160534 5.220508 4.249729 45 H 3.444928 4.433607 5.670266 6.125476 5.453000 46 H 3.359191 3.616839 4.722804 5.487925 5.324362 47 H 3.998257 4.617604 5.529447 5.916083 5.449250 48 H 2.664536 3.043432 3.800999 4.218034 3.951752 31 32 33 34 35 31 C 0.000000 32 H 5.784926 0.000000 33 H 2.897888 4.150035 0.000000 34 H 4.418031 5.319479 5.200116 0.000000 35 H 2.795798 7.020207 4.412447 3.510863 0.000000 36 H 7.755267 9.303794 8.052688 5.284453 5.196720 37 H 9.066055 9.275614 9.017869 5.699284 6.814715 38 H 10.967962 10.217484 10.811841 7.063283 8.930250 39 H 9.418714 8.366668 9.793654 5.001689 8.048079 40 H 7.106864 7.202950 7.770182 2.753715 5.593360 41 H 3.357589 5.080156 4.917397 3.149792 4.415068 42 H 3.376613 7.039589 5.143384 6.903033 5.941013 43 H 2.128565 7.028479 3.755590 6.533559 4.520534 44 H 2.960268 5.149506 2.562770 3.526833 2.457739 45 H 4.132077 4.662042 3.720873 2.376761 3.251341 46 H 4.351167 7.430384 6.361100 2.581160 3.053565 47 H 4.501219 8.586115 6.690165 3.872756 2.513859 48 H 3.199965 7.619242 5.749624 3.675958 2.478452 36 37 38 39 40 36 H 0.000000 37 H 2.283544 0.000000 38 H 4.694993 2.453450 0.000000 39 H 6.291101 4.941749 4.287088 0.000000 40 H 4.752813 4.282704 4.941461 2.469767 0.000000 41 H 8.189367 8.841158 10.147751 7.409374 5.483242 42 H 10.990031 12.191758 13.895902 11.621814 9.513995 43 H 9.595153 11.060907 13.042063 11.528032 9.220011 44 H 5.530419 6.675733 8.660019 8.024405 5.823768 45 H 4.820577 5.442169 7.169071 6.361032 4.323263 46 H 5.807046 6.822091 8.376484 6.278630 3.953152 47 H 5.430819 6.960005 8.834563 7.472861 5.096774 48 H 6.718926 8.081145 9.867299 7.989612 5.618365 41 42 43 44 45 41 H 0.000000 42 H 4.275929 0.000000 43 H 4.940800 2.519933 0.000000 44 H 4.640669 6.229935 4.702390 0.000000 45 H 4.474393 7.182396 6.118840 1.768791 0.000000 46 H 3.382034 6.440503 6.187219 4.648653 4.319713 47 H 4.731610 6.820512 6.074857 4.775410 4.899777 48 H 3.324446 5.108105 4.707142 4.427837 4.770882 46 47 48 46 H 0.000000 47 H 1.770494 0.000000 48 H 1.767593 1.767883 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393424 0.0703518 0.0656439 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.7056273252 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.6658047745 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65150.chk" B after Tr= 0.000010 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= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 4.77D-15 for 2240 260. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 2.54D-15 for 1305 831. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54787844 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 -0.000000343 0.000000528 -0.000000571 2 9 0.000000968 0.000001063 0.000000261 3 9 0.000000993 0.000000767 0.000000468 4 8 0.000000096 0.000000009 0.000000097 5 7 0.000000823 -0.000000161 0.000000801 6 7 0.000000572 -0.000000439 0.000000830 7 7 0.000001397 -0.000000140 0.000001295 8 7 -0.000000488 -0.000000012 -0.000000404 9 7 -0.000002150 -0.000002249 -0.000000570 10 6 0.000000944 -0.000000553 0.000001215 11 6 0.000001096 0.000000055 0.000000986 12 6 0.000000510 0.000000156 0.000000361 13 6 0.000000344 0.000000329 0.000000115 14 6 0.000000108 0.000000635 -0.000000304 15 6 -0.000000052 0.000000837 -0.000000555 16 6 -0.000000111 0.000000295 -0.000000332 17 6 -0.000000716 0.000000034 -0.000000622 18 6 -0.000000698 -0.000000195 -0.000000647 19 6 -0.000001776 -0.000002003 -0.000000439 20 6 -0.000001022 -0.000000679 -0.000000476 21 6 -0.000001242 -0.000000928 -0.000000554 22 6 -0.000001567 -0.000001316 -0.000000579 23 6 -0.000001626 -0.000001480 -0.000000534 24 6 -0.000001338 -0.000001258 -0.000000496 25 6 -0.000001078 -0.000000836 -0.000000509 26 6 0.000000680 0.000000621 0.000000256 27 6 0.000000712 0.000000554 0.000000270 28 6 0.000001014 0.000000836 0.000000380 29 6 0.000001304 0.000001180 0.000000471 30 6 0.000001302 0.000001259 0.000000387 31 6 0.000000966 0.000001002 0.000000284 32 1 0.000000986 -0.000000820 0.000001400 33 1 0.000001248 0.000000442 0.000000900 34 1 -0.000000139 -0.000000133 -0.000000054 35 1 0.000000297 0.000000911 -0.000000275 36 1 -0.000000857 -0.000000037 -0.000000752 37 1 -0.000001196 -0.000000796 -0.000000616 38 1 -0.000001692 -0.000001532 -0.000000617 39 1 -0.000001388 -0.000001398 -0.000000423 40 1 -0.000000905 -0.000000651 -0.000000413 41 1 0.000000458 0.000000298 0.000000241 42 1 0.000001539 0.000001385 0.000000562 43 1 0.000001519 0.000001520 0.000000462 44 1 0.000000591 0.000000372 0.000000330 45 1 0.000000219 -0.000000138 0.000000276 46 1 -0.000000251 0.000000575 -0.000000575 47 1 -0.000000227 0.000001029 -0.000000832 48 1 0.000000173 0.000001059 -0.000000496 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002249 RMS 0.000000860 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000094 RMS 0.000000024 Search for a local minimum. Step number 156 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 156 DE= 4.09D-12 DEPred=-2.34D-11 R=-1.75D-01 Trust test=-1.75D-01 RLast= 5.69D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 0 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 ITU= 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00173 0.00196 0.00310 0.00371 0.00691 Eigenvalues --- 0.00860 0.01142 0.01376 0.01700 0.01776 Eigenvalues --- 0.01839 0.01878 0.01945 0.02113 0.02127 Eigenvalues --- 0.02183 0.02194 0.02222 0.02231 0.02237 Eigenvalues --- 0.02247 0.02257 0.02267 0.02281 0.02296 Eigenvalues --- 0.02310 0.02319 0.02320 0.02335 0.02404 Eigenvalues --- 0.02503 0.02589 0.02658 0.03770 0.04565 Eigenvalues --- 0.04861 0.05001 0.05392 0.05463 0.05590 Eigenvalues --- 0.05706 0.06019 0.06601 0.06758 0.07133 Eigenvalues --- 0.07617 0.08081 0.08322 0.09526 0.12798 Eigenvalues --- 0.15292 0.15551 0.15887 0.15922 0.15996 Eigenvalues --- 0.16001 0.16001 0.16003 0.16006 0.16021 Eigenvalues --- 0.16031 0.16130 0.16233 0.16700 0.17182 Eigenvalues --- 0.19021 0.19625 0.20968 0.22059 0.22245 Eigenvalues --- 0.22712 0.23006 0.23139 0.23777 0.24111 Eigenvalues --- 0.24488 0.24647 0.24897 0.25001 0.25008 Eigenvalues --- 0.25607 0.25786 0.26023 0.26425 0.27438 Eigenvalues --- 0.29720 0.29863 0.30634 0.30965 0.32535 Eigenvalues --- 0.33769 0.34294 0.34803 0.34988 0.35047 Eigenvalues --- 0.35136 0.35329 0.35526 0.35894 0.35955 Eigenvalues --- 0.35992 0.36022 0.36034 0.36084 0.36179 Eigenvalues --- 0.36504 0.36575 0.36637 0.37341 0.38356 Eigenvalues --- 0.39233 0.41306 0.41933 0.42929 0.43212 Eigenvalues --- 0.43499 0.44250 0.46140 0.46472 0.47200 Eigenvalues --- 0.47266 0.47540 0.48007 0.48353 0.48635 Eigenvalues --- 0.48856 0.50051 0.51082 0.52332 0.52822 Eigenvalues --- 0.53079 0.53695 0.54955 0.56202 0.60955 Eigenvalues --- 0.64658 0.68365 1.29424 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 156 155 154 153 152 151 150 149 148 147 RFO step: Lambda=-1.13219508D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.71811 0.28189 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000584 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27545 0.00000 0.00000 0.00000 0.00000 3.27545 R2 3.23734 -0.00000 -0.00000 -0.00000 -0.00000 3.23734 R3 2.56532 0.00000 0.00000 -0.00000 0.00000 2.56532 R4 2.53478 -0.00000 -0.00000 0.00000 -0.00000 2.53478 R5 2.65006 -0.00000 -0.00000 0.00000 0.00000 2.65006 R6 1.83392 -0.00000 -0.00000 -0.00000 -0.00000 1.83392 R7 2.54775 -0.00000 -0.00000 0.00000 -0.00000 2.54775 R8 2.54093 0.00000 0.00000 -0.00000 0.00000 2.54093 R9 2.72097 -0.00000 -0.00000 0.00000 -0.00000 2.72097 R10 2.49165 -0.00000 -0.00000 -0.00000 -0.00000 2.49165 R11 2.56303 -0.00000 0.00000 -0.00000 -0.00000 2.56303 R12 2.48691 0.00000 0.00000 0.00000 0.00000 2.48691 R13 2.45779 -0.00000 -0.00000 -0.00000 -0.00000 2.45779 R14 2.60049 -0.00000 0.00000 -0.00000 0.00000 2.60049 R15 2.18994 -0.00000 0.00000 -0.00000 -0.00000 2.18994 R16 2.03545 -0.00000 -0.00000 0.00000 0.00000 2.03545 R17 2.03596 0.00000 0.00000 0.00000 0.00000 2.03596 R18 2.92436 -0.00000 0.00000 -0.00000 -0.00000 2.92436 R19 2.05397 0.00000 -0.00000 0.00000 0.00000 2.05397 R20 2.05527 -0.00000 -0.00000 -0.00000 -0.00000 2.05527 R21 2.95011 -0.00000 -0.00000 0.00000 -0.00000 2.95011 R22 2.86655 0.00000 0.00000 -0.00000 0.00000 2.86655 R23 2.88940 -0.00000 0.00000 -0.00000 0.00000 2.88940 R24 2.83308 0.00000 0.00000 0.00000 0.00000 2.83308 R25 2.06002 0.00000 0.00000 0.00000 0.00000 2.06002 R26 2.05621 -0.00000 0.00000 -0.00000 0.00000 2.05621 R27 2.05719 0.00000 0.00000 0.00000 0.00000 2.05719 R28 2.05700 0.00000 -0.00000 0.00000 0.00000 2.05700 R29 2.58350 0.00000 0.00000 -0.00000 0.00000 2.58350 R30 2.03345 0.00000 -0.00000 -0.00000 -0.00000 2.03345 R31 2.77062 0.00000 0.00000 -0.00000 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0.00000 0.00048 D98 -3.13370 -0.00000 0.00000 -0.00000 0.00000 -3.13370 D99 3.13956 0.00000 0.00000 0.00000 0.00000 3.13957 D100 0.00539 -0.00000 0.00000 -0.00000 0.00000 0.00539 D101 3.13400 -0.00000 -0.00000 0.00000 -0.00000 3.13400 D102 -0.01415 -0.00000 -0.00000 -0.00000 -0.00000 -0.01415 D103 -0.00351 -0.00000 0.00000 -0.00000 0.00000 -0.00351 D104 3.13152 0.00000 0.00000 -0.00000 0.00000 3.13152 D105 0.03077 0.00000 0.00000 -0.00000 0.00000 0.03077 D106 -3.13430 0.00000 0.00000 -0.00000 0.00000 -3.13430 D107 -3.11498 -0.00000 -0.00000 0.00000 -0.00000 -3.11498 D108 0.00313 -0.00000 -0.00000 0.00000 -0.00000 0.00313 D109 -3.14026 0.00000 0.00000 -0.00000 0.00000 -3.14026 D110 -0.00066 0.00000 -0.00000 0.00000 -0.00000 -0.00066 D111 0.00795 -0.00000 -0.00000 0.00000 -0.00000 0.00795 D112 -3.13564 -0.00000 -0.00000 0.00000 -0.00000 -3.13564 D113 -3.13826 -0.00000 -0.00000 0.00000 -0.00000 -3.13826 D114 -0.00363 -0.00000 -0.00000 0.00000 -0.00000 -0.00363 D115 0.00534 -0.00000 0.00000 -0.00000 -0.00000 0.00534 D116 3.13996 0.00000 0.00000 -0.00000 0.00000 3.13996 D117 -0.00564 -0.00000 -0.00000 0.00000 -0.00000 -0.00564 D118 3.13151 -0.00000 0.00000 -0.00000 0.00000 3.13151 D119 -3.14016 -0.00000 -0.00000 0.00000 -0.00000 -3.14016 D120 -0.00302 -0.00000 0.00000 -0.00000 -0.00000 -0.00302 D121 3.11986 0.00000 0.00000 -0.00000 0.00000 3.11986 D122 0.00151 0.00000 0.00000 -0.00000 0.00000 0.00151 D123 -0.01739 0.00000 0.00000 -0.00000 0.00000 -0.01739 D124 -3.13574 0.00000 -0.00000 0.00000 0.00000 -3.13574 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000037 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-2.817872D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901150 8.086283 6.690734 2 9 0 -1.728369 11.014382 3.034129 3 9 0 2.309233 9.219943 -0.088456 4 8 0 1.183024 8.321559 4.465790 5 7 0 1.082104 11.276534 4.991512 6 7 0 2.353301 11.065665 5.388070 7 7 0 2.189113 12.999837 4.228909 8 7 0 -0.473191 7.322538 6.508629 9 7 0 3.562759 4.012997 12.045126 10 6 0 2.973048 12.125788 4.907898 11 6 0 1.006467 12.426896 4.299481 12 6 0 0.044188 10.308588 5.234527 13 6 0 0.064049 9.132851 4.228538 14 6 0 -1.251568 8.307418 4.386443 15 6 0 -1.243536 7.077581 3.477986 16 6 0 -1.419509 7.883122 5.814510 17 6 0 -2.169790 7.365897 8.062213 18 6 0 -0.873569 7.026030 7.791394 19 6 0 2.812862 4.525976 11.325766 20 6 0 0.072005 6.389152 8.713280 21 6 0 -0.186731 6.321749 10.085614 22 6 0 0.705722 5.710484 10.944438 23 6 0 1.886740 5.156825 10.440907 24 6 0 2.159061 5.225013 9.072417 25 6 0 1.257281 5.835938 8.221095 26 6 0 0.181200 9.636755 2.802573 27 6 0 1.215629 9.197572 1.983111 28 6 0 1.303582 9.659259 0.682832 29 6 0 0.394440 10.553037 0.148337 30 6 0 -0.638784 11.002664 0.958324 31 6 0 -0.723226 10.538856 2.255420 32 1 0 4.028622 12.277115 5.059660 33 1 0 0.081382 12.794391 3.887265 34 1 0 1.035048 7.887699 5.321171 35 1 0 -2.084295 8.956774 4.115794 36 1 0 -2.728247 7.215775 8.969674 37 1 0 -1.085725 6.764840 10.490640 38 1 0 0.501047 5.664418 12.004126 39 1 0 3.072605 4.797680 8.685244 40 1 0 1.460727 5.884198 7.161735 41 1 0 1.945487 8.504566 2.369602 42 1 0 0.500681 10.889586 -0.871969 43 1 0 -1.373828 11.707989 0.599934 44 1 0 -0.910519 10.826674 5.195703 45 1 0 0.187956 9.910934 6.236566 46 1 0 -0.383982 6.452761 3.711917 47 1 0 -2.151516 6.493596 3.618076 48 1 0 -1.181188 7.376829 2.433268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829072 0.000000 3 F 8.625004 5.410432 0.000000 4 O 4.656845 4.216297 4.776672 0.000000 5 N 5.378789 3.434943 5.616181 3.003072 0.000000 6 N 6.179232 4.712081 5.779358 3.122542 1.348209 7 N 7.490953 4.551505 5.739484 4.791097 2.185591 8 N 2.551755 5.222771 7.406994 2.813233 4.511614 9 N 9.329700 12.578295 13.263010 9.037322 10.424303 10 C 7.348626 5.181656 5.817915 4.227505 2.074583 11 C 6.310981 3.328008 5.588894 4.112495 1.344604 12 C 3.966635 2.912362 5.886402 2.415820 1.439876 13 C 3.993761 2.859989 4.866710 1.402351 2.492777 14 C 2.842495 3.063290 5.791091 2.435926 3.824628 15 C 3.753254 3.991300 5.470959 2.900247 5.032948 16 C 1.733293 4.198894 7.108841 2.963857 4.295420 17 C 1.713126 6.227995 9.483277 5.008883 5.941136 18 C 2.539030 6.266515 8.776989 4.119177 5.452594 19 C 8.173693 11.466187 12.351981 8.007627 9.417448 20 C 3.976255 7.542338 9.512577 4.796846 6.225621 21 C 4.691147 8.609349 10.869272 6.120285 7.218706 22 C 6.062009 9.830011 11.688126 7.001315 8.158425 23 C 6.750512 10.111397 11.294021 6.797998 8.233721 24 C 6.282119 9.224415 9.995180 5.635802 7.377976 25 C 4.969770 7.914228 9.033645 4.504014 6.329374 26 C 5.198331 2.365994 3.613904 2.345141 2.879576 27 C 6.351736 3.615600 2.342618 2.632899 3.659288 28 C 7.499927 4.069113 1.341349 4.014318 4.607532 29 C 7.729731 3.612056 2.345132 4.923592 4.944964 30 C 6.817924 2.344418 3.600646 4.775942 4.393525 31 C 5.516383 1.357507 4.053282 3.665506 3.359998 32 H 8.261067 6.232193 6.229422 4.908822 3.112520 33 H 6.238687 2.677961 5.791922 4.642686 2.127133 34 H 4.172385 4.758486 5.715111 0.970468 3.405156 35 H 2.838189 2.351688 6.086712 3.346844 4.021722 36 H 2.445659 7.117575 10.556639 6.066776 6.843560 37 H 4.413759 8.606460 11.378512 6.623399 7.436079 38 H 6.758144 10.679572 12.733493 8.021970 9.000568 39 H 7.104839 9.676355 9.854794 5.813091 7.718892 40 H 4.908869 7.316164 8.025736 3.644992 5.824990 41 H 6.506692 4.498666 2.585754 2.238046 3.911988 42 H 8.753595 4.499093 2.583111 5.962552 5.904929 43 H 7.248953 2.555797 4.497688 5.740231 5.050120 44 H 3.702360 2.318732 6.393022 3.345339 2.052953 45 H 3.616379 3.891722 6.706950 2.579131 2.052930 46 H 4.228224 4.803661 5.417891 2.552693 5.201495 47 H 3.541162 4.577942 6.408559 3.896053 5.934569 48 H 4.646247 3.727228 4.683930 3.257785 5.184091 6 7 8 9 10 6 N 0.000000 7 N 2.260892 0.000000 8 N 4.822418 6.672084 0.000000 9 N 9.773399 11.989306 7.608861 0.000000 10 C 1.318526 1.356297 6.124550 10.821514 0.000000 11 C 2.202711 1.316014 5.755362 11.718504 2.080451 12 C 2.434902 3.585358 3.287478 9.919631 3.462243 13 C 3.212625 4.412423 2.960520 9.977622 4.228649 14 C 4.648254 5.820816 2.465671 10.013752 5.718325 15 C 5.700042 6.886225 3.136596 10.290192 6.731168 16 C 4.954244 6.458875 1.300605 8.866873 6.173874 17 C 6.426327 8.089223 2.300858 7.743879 7.684728 18 C 5.701519 7.599849 1.376120 6.844970 7.008463 19 C 8.845054 11.070717 6.467126 1.158867 9.948459 20 C 6.175040 8.263951 2.455389 5.378910 7.470340 21 C 7.143069 9.194699 3.725380 4.819617 8.395226 22 C 7.890862 10.021649 4.864664 3.500806 9.095972 23 C 7.788660 10.009654 5.071725 2.586678 8.964412 24 C 6.908355 9.160151 4.231001 3.503763 8.101018 25 C 6.047920 8.253927 2.852552 4.823024 7.313230 26 C 3.666689 4.168509 4.417995 11.335184 4.292096 27 C 4.046952 4.522002 5.181523 11.559974 4.496370 28 C 5.021868 4.951595 6.523580 12.887431 5.169339 29 C 5.617359 5.085150 7.186252 13.940730 5.637037 30 C 5.345951 4.762607 6.661578 13.763197 5.468626 31 C 4.422222 4.293345 5.338259 12.521776 4.818343 32 H 2.093362 2.143891 6.849355 10.830947 1.077111 33 H 3.225294 2.145101 6.092641 12.481329 3.138543 34 H 3.441183 5.353397 2.001062 8.161753 4.678465 35 H 5.075270 5.883976 3.315425 10.918079 6.020531 36 H 7.312433 8.950456 3.339673 7.700192 8.550498 37 H 7.507344 9.423854 4.067264 5.621163 8.739588 38 H 8.739366 10.821827 5.822284 3.478930 9.910426 39 H 7.118735 9.376292 4.866748 3.484937 8.244963 40 H 5.548890 7.730740 2.497081 5.636261 6.806199 41 H 3.979534 4.870712 4.937484 10.789140 4.540052 42 H 6.530796 5.772601 8.255028 14.950423 6.406844 43 H 6.101666 5.247179 7.413232 14.648387 6.134203 44 H 3.278208 3.907051 3.767492 10.646643 4.105195 45 H 2.596549 4.192450 2.685316 8.939482 3.798378 46 H 5.619706 7.053532 2.930199 9.537903 6.699497 47 H 6.658083 7.845085 3.443721 10.479575 7.723107 48 H 5.901778 6.797167 4.136759 11.234244 6.777468 11 12 13 14 15 11 C 0.000000 12 C 2.507493 0.000000 13 C 3.426939 1.547503 0.000000 14 C 4.698551 2.530397 1.561129 0.000000 15 C 5.861104 3.896547 2.548969 1.529006 0.000000 16 C 5.369037 2.891656 2.505609 1.499202 2.477742 17 C 7.061195 4.642945 4.775901 3.903956 4.685745 18 C 6.700548 4.260873 4.244028 3.657667 4.329553 19 C 10.726429 8.843493 8.896625 8.886681 9.195255 20 C 7.537187 5.240657 5.257458 4.914581 5.441773 21 C 8.495639 6.283412 6.501579 6.128402 6.734157 22 C 9.452835 7.360929 7.564896 7.319996 7.836866 23 C 9.557506 7.552619 7.597665 7.512106 7.872115 24 C 8.716450 6.711545 6.566844 6.564447 6.804949 25 C 7.673506 5.513238 5.313563 5.206447 5.503894 26 C 3.272107 2.526763 1.516911 2.515673 3.005899 27 C 3.979680 3.630198 2.524335 3.557449 3.574425 28 C 4.563797 4.767140 3.792832 4.698192 4.578838 29 C 4.595424 5.104092 4.332911 5.070867 5.084124 30 C 3.987307 4.385669 3.832032 4.403618 4.703264 31 C 3.276388 3.084967 2.547518 3.130451 3.707535 32 H 3.119893 4.447628 5.127865 6.640190 7.571823 33 H 1.077384 2.827669 3.677451 4.707320 5.882588 34 H 4.652846 2.617254 1.920180 2.505693 3.040653 35 H 4.650623 2.758514 2.158494 1.090114 2.155236 36 H 7.931871 5.585984 5.826704 4.937435 5.690527 37 H 8.646767 6.439067 6.792892 6.298275 7.021398 38 H 10.263923 8.222196 8.525302 8.251436 8.816783 39 H 9.039291 7.172787 6.907051 7.035369 7.137406 40 H 7.155819 5.029508 4.594356 4.575018 4.723051 41 H 4.471114 3.882941 2.718491 3.785193 3.665334 42 H 5.418767 6.151035 5.412202 6.114644 6.041174 43 H 4.457497 5.044655 4.676066 5.090824 5.453517 44 H 2.653066 1.086915 2.180419 2.667933 4.137288 45 H 3.279073 1.087603 2.157068 2.840149 4.205570 46 H 6.161888 4.167622 2.765956 2.155793 1.088097 47 H 6.755828 4.689157 3.499580 2.165697 1.088619 48 H 5.811347 4.236013 2.803074 2.164681 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.425409 0.000000 18 C 2.222775 1.367128 0.000000 19 C 7.717340 6.598693 5.686109 0.000000 20 C 3.586004 2.530526 1.466151 4.220048 0.000000 21 C 4.711683 3.019423 2.496238 3.709493 1.398137 22 C 5.962644 4.395018 3.763842 2.447144 2.416661 23 C 6.306149 5.195538 4.258304 1.427813 2.792236 24 C 5.521382 4.933847 3.752536 2.448201 2.416609 25 C 4.140992 3.756439 2.478202 3.711444 1.397559 26 C 3.835266 6.192557 5.728592 10.280591 6.745022 27 C 4.832324 7.195247 6.543432 10.566938 7.381753 28 C 6.074867 8.472254 7.887049 11.912203 8.757767 29 C 6.521071 8.908567 8.512576 12.927070 9.528911 30 C 5.824398 8.126210 7.909462 12.702173 9.051467 31 C 4.494982 6.773409 6.558168 11.442457 7.717279 32 H 7.039823 8.459060 7.685555 10.041032 7.979466 33 H 5.485209 7.208780 7.030516 11.452466 8.019825 34 H 2.503648 4.249303 3.238410 7.107529 3.831383 35 H 2.116673 4.255869 4.324773 9.777413 5.690271 36 H 3.480403 1.076056 2.205488 6.594701 2.930948 37 H 4.819560 2.726486 2.720139 4.572629 2.154179 38 H 6.850002 5.056390 4.635802 2.664717 3.396908 39 H 6.159558 5.870827 4.619178 2.667142 3.396641 40 H 3.755858 4.023300 2.673797 4.583905 2.142620 41 H 4.855593 7.116031 6.287208 9.838415 6.944579 42 H 7.578585 9.968320 9.584857 13.950859 10.597862 43 H 6.467110 8.670233 8.595820 13.570305 9.808510 44 H 3.050654 4.666864 4.602594 9.546729 5.747200 45 H 2.621850 3.920353 3.444851 7.860526 4.307030 46 H 2.745750 4.790407 4.148550 8.479564 5.022510 47 H 2.700173 4.528973 4.396955 9.376837 5.560221 48 H 3.427233 5.715110 5.378402 10.156590 6.479549 21 22 23 24 25 21 C 0.000000 22 C 1.381194 0.000000 23 C 2.404696 1.398172 0.000000 24 C 2.780672 2.419160 1.396987 0.000000 25 C 2.407824 2.781466 2.405197 1.382456 0.000000 26 C 8.010452 9.054319 9.017915 7.917471 6.705561 27 C 8.711345 9.629391 9.397464 8.181049 7.086238 28 C 10.088227 11.011395 10.762528 9.527829 8.452534 29 C 10.816239 11.836511 11.716785 10.542340 9.389619 30 C 10.267557 11.381447 11.422411 10.346385 9.112517 31 C 8.909757 10.042614 10.138065 9.111309 7.850422 32 H 8.859786 9.423000 9.178453 8.326441 7.691798 33 H 8.965853 10.018744 10.224576 9.407340 8.281600 34 H 5.161866 6.039027 5.864703 4.735520 3.559307 35 H 6.795796 8.059340 8.379485 7.516663 6.144855 36 H 2.916146 4.237657 5.263260 5.278207 4.283545 37 H 1.081002 2.127647 3.379902 3.861484 3.391662 38 H 2.141451 1.080256 2.149756 3.396617 3.861688 39 H 3.860971 3.396955 2.148863 1.080315 2.142152 40 H 3.384470 3.861224 3.385782 2.138434 1.079798 41 H 8.297463 9.103391 8.738237 7.465174 6.468012 42 H 11.891438 12.903201 12.758011 11.564101 10.430514 43 H 10.972644 12.136860 12.263515 11.238028 9.974258 44 H 6.688008 7.863561 8.214865 7.471937 6.225737 45 H 5.276155 6.330554 6.569924 5.821096 4.656974 46 H 6.378094 7.351720 7.219067 6.058828 4.838068 47 H 6.761579 7.902699 8.040241 7.066839 5.765431 48 H 7.788488 8.875649 8.857928 7.737305 6.466794 26 27 28 29 30 26 C 0.000000 27 C 1.390843 0.000000 28 C 2.398655 1.382612 0.000000 29 C 2.816027 2.424465 1.382412 0.000000 30 C 2.437074 2.783414 2.377692 1.387731 0.000000 31 C 1.389658 2.373258 2.711950 2.385199 1.380110 32 H 5.183493 5.182824 5.782356 6.348293 6.342702 33 H 3.340238 4.224858 4.646636 4.370499 3.508222 34 H 3.183017 3.590407 4.972396 5.854282 5.615973 35 H 2.705438 3.936473 4.874057 4.942965 4.030482 36 H 7.235964 8.264003 9.534045 9.935013 9.104291 37 H 8.304178 9.142892 10.501407 11.113260 10.441453 38 H 10.027480 10.649627 12.032228 12.824574 12.320950 39 H 8.147557 8.229581 9.529060 10.638396 10.582132 40 H 5.892468 6.152778 7.500131 8.492513 8.311976 41 H 2.140567 1.078112 2.142557 3.396468 3.861432 42 H 3.895370 3.394929 2.139103 1.079619 2.158967 43 H 3.399962 3.862728 3.372343 2.159775 1.079916 44 H 2.887011 4.182730 5.160534 5.220508 4.249729 45 H 3.444928 4.433607 5.670266 6.125476 5.453000 46 H 3.359190 3.616838 4.722802 5.487924 5.324360 47 H 3.998257 4.617604 5.529447 5.916083 5.449250 48 H 2.664536 3.043432 3.800999 4.218033 3.951751 31 32 33 34 35 31 C 0.000000 32 H 5.784926 0.000000 33 H 2.897888 4.150035 0.000000 34 H 4.418031 5.319478 5.200115 0.000000 35 H 2.795798 7.020207 4.412447 3.510863 0.000000 36 H 7.755269 9.303798 8.052693 5.284453 5.196720 37 H 9.066060 9.275627 9.017881 5.699289 6.814717 38 H 10.967965 10.217493 10.811848 7.063287 8.930251 39 H 9.418709 8.366646 9.793641 5.001683 8.048077 40 H 7.106858 7.202929 7.770168 2.753705 5.593359 41 H 3.357589 5.080156 4.917397 3.149792 4.415068 42 H 3.376613 7.039590 5.143384 6.903033 5.941014 43 H 2.128565 7.028480 3.755590 6.533559 4.520534 44 H 2.960268 5.149506 2.562770 3.526833 2.457738 45 H 4.132077 4.662042 3.720873 2.376761 3.251341 46 H 4.351166 7.430383 6.361099 2.581161 3.053565 47 H 4.501219 8.586115 6.690166 3.872757 2.513859 48 H 3.199964 7.619243 5.749623 3.675959 2.478452 36 37 38 39 40 36 H 0.000000 37 H 2.283541 0.000000 38 H 4.694992 2.453449 0.000000 39 H 6.291103 4.941749 4.287088 0.000000 40 H 4.752815 4.282704 4.941461 2.469767 0.000000 41 H 8.189367 8.841163 10.147754 7.409368 5.483235 42 H 10.990032 12.191763 13.895906 11.621808 9.513990 43 H 9.595155 11.060913 13.042067 11.528026 9.220005 44 H 5.530423 6.675743 8.660024 8.024397 5.823758 45 H 4.820581 5.442179 7.169078 6.361021 4.323249 46 H 5.807045 6.822090 8.376484 6.278636 3.953159 47 H 5.430816 6.960001 8.834560 7.472868 5.096782 48 H 6.718924 8.081144 9.867299 7.989617 5.618369 41 42 43 44 45 41 H 0.000000 42 H 4.275929 0.000000 43 H 4.940800 2.519933 0.000000 44 H 4.640669 6.229935 4.702390 0.000000 45 H 4.474393 7.182396 6.118840 1.768791 0.000000 46 H 3.382033 6.440501 6.187218 4.648653 4.319713 47 H 4.731609 6.820512 6.074857 4.775410 4.899777 48 H 3.324446 5.108104 4.707141 4.427837 4.770882 46 47 48 46 H 0.000000 47 H 1.770494 0.000000 48 H 1.767593 1.767883 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393424 0.0703519 0.0656439 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.7056030628 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.6657805128 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65150.chk" B after Tr= -0.000003 -0.000002 0.000003 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 2684 2543. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 1367 31. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54787844 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 -0.000000297 0.000000525 -0.000000579 2 9 0.000000980 0.000001056 0.000000249 3 9 0.000001007 0.000000765 0.000000459 4 8 0.000000098 0.000000010 0.000000092 5 7 0.000000774 -0.000000113 0.000000753 6 7 0.000000608 -0.000000461 0.000000869 7 7 0.000001341 -0.000000175 0.000001286 8 7 -0.000000466 -0.000000030 -0.000000421 9 7 -0.000002101 -0.000002288 -0.000000521 10 6 0.000000964 -0.000000525 0.000001204 11 6 0.000001115 0.000000076 0.000000997 12 6 0.000000496 0.000000137 0.000000351 13 6 0.000000332 0.000000343 0.000000101 14 6 0.000000106 0.000000636 -0.000000295 15 6 -0.000000059 0.000000837 -0.000000558 16 6 -0.000000184 0.000000335 -0.000000389 17 6 -0.000000714 0.000000046 -0.000000627 18 6 -0.000000719 -0.000000215 -0.000000564 19 6 -0.000001993 -0.000001851 -0.000000646 20 6 -0.000001009 -0.000000678 -0.000000492 21 6 -0.000001225 -0.000000922 -0.000000530 22 6 -0.000001430 -0.000001365 -0.000000607 23 6 -0.000001560 -0.000001525 -0.000000485 24 6 -0.000001372 -0.000001283 -0.000000370 25 6 -0.000001043 -0.000000876 -0.000000471 26 6 0.000000681 0.000000631 0.000000231 27 6 0.000000695 0.000000564 0.000000287 28 6 0.000001007 0.000000837 0.000000393 29 6 0.000001304 0.000001182 0.000000468 30 6 0.000001290 0.000001255 0.000000411 31 6 0.000000976 0.000000988 0.000000291 32 1 0.000000985 -0.000000823 0.000001404 33 1 0.000001278 0.000000428 0.000000916 34 1 -0.000000136 -0.000000137 -0.000000047 35 1 0.000000310 0.000000899 -0.000000268 36 1 -0.000000851 -0.000000037 -0.000000750 37 1 -0.000001194 -0.000000769 -0.000000615 38 1 -0.000001693 -0.000001503 -0.000000646 39 1 -0.000001435 -0.000001399 -0.000000428 40 1 -0.000000919 -0.000000665 -0.000000429 41 1 0.000000460 0.000000301 0.000000241 42 1 0.000001541 0.000001386 0.000000558 43 1 0.000001519 0.000001517 0.000000460 44 1 0.000000605 0.000000367 0.000000330 45 1 0.000000223 -0.000000137 0.000000286 46 1 -0.000000249 0.000000572 -0.000000576 47 1 -0.000000222 0.000001032 -0.000000833 48 1 0.000000176 0.000001055 -0.000000489 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002288 RMS 0.000000859 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 0.000000020 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= 6.59D-11 DEPred=-2.82D-12 R=-2.34D+01 Trust test=-2.34D+01 RLast= 1.61D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 0 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 ITU= -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00173 0.00196 0.00310 0.00371 0.00691 Eigenvalues --- 0.00860 0.01142 0.01376 0.01700 0.01776 Eigenvalues --- 0.01839 0.01878 0.01945 0.02113 0.02127 Eigenvalues --- 0.02183 0.02194 0.02222 0.02231 0.02237 Eigenvalues --- 0.02247 0.02257 0.02267 0.02281 0.02296 Eigenvalues --- 0.02310 0.02319 0.02320 0.02335 0.02404 Eigenvalues --- 0.02503 0.02589 0.02658 0.03770 0.04565 Eigenvalues --- 0.04861 0.05001 0.05392 0.05463 0.05590 Eigenvalues --- 0.05706 0.06019 0.06601 0.06758 0.07133 Eigenvalues --- 0.07617 0.08081 0.08322 0.09526 0.12798 Eigenvalues --- 0.15292 0.15551 0.15887 0.15922 0.15996 Eigenvalues --- 0.16001 0.16001 0.16003 0.16006 0.16021 Eigenvalues --- 0.16031 0.16130 0.16233 0.16700 0.17182 Eigenvalues --- 0.19021 0.19625 0.20968 0.22059 0.22245 Eigenvalues --- 0.22712 0.23006 0.23139 0.23777 0.24111 Eigenvalues --- 0.24488 0.24647 0.24897 0.25001 0.25008 Eigenvalues --- 0.25607 0.25786 0.26023 0.26425 0.27438 Eigenvalues --- 0.29720 0.29863 0.30634 0.30965 0.32535 Eigenvalues --- 0.33769 0.34294 0.34803 0.34988 0.35047 Eigenvalues --- 0.35136 0.35329 0.35526 0.35894 0.35955 Eigenvalues --- 0.35992 0.36022 0.36034 0.36084 0.36179 Eigenvalues --- 0.36504 0.36575 0.36637 0.37341 0.38356 Eigenvalues --- 0.39233 0.41306 0.41933 0.42929 0.43212 Eigenvalues --- 0.43499 0.44250 0.46140 0.46472 0.47200 Eigenvalues --- 0.47266 0.47540 0.48007 0.48353 0.48635 Eigenvalues --- 0.48856 0.50051 0.51082 0.52332 0.52822 Eigenvalues --- 0.53079 0.53695 0.54955 0.56202 0.60955 Eigenvalues --- 0.64658 0.68365 1.29424 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 157 156 155 154 153 152 151 150 149 148 RFO step: Lambda=-5.93926345D-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= 1.72891030D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002080 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27545 0.00000 0.00000 0.00000 0.00000 3.27545 R2 3.23734 -0.00000 0.00000 0.00000 0.00000 3.23734 R3 2.56532 0.00000 0.00000 -0.00000 -0.00000 2.56532 R4 2.53478 -0.00000 0.00000 0.00000 0.00000 2.53478 R5 2.65006 -0.00000 0.00000 0.00000 0.00000 2.65006 R6 1.83392 -0.00000 0.00000 -0.00000 -0.00000 1.83392 R7 2.54775 -0.00000 0.00000 0.00000 0.00000 2.54775 R8 2.54093 0.00000 0.00000 -0.00000 -0.00000 2.54093 R9 2.72097 -0.00000 0.00000 -0.00000 -0.00000 2.72097 R10 2.49165 -0.00000 0.00000 -0.00000 -0.00000 2.49165 R11 2.56303 -0.00000 0.00000 -0.00000 -0.00000 2.56303 R12 2.48691 0.00000 0.00000 0.00000 0.00000 2.48691 R13 2.45779 -0.00000 0.00000 0.00000 0.00000 2.45779 R14 2.60049 0.00000 0.00000 -0.00000 -0.00000 2.60049 R15 2.18994 0.00000 0.00000 -0.00000 -0.00000 2.18994 R16 2.03545 -0.00000 0.00000 0.00000 0.00000 2.03545 R17 2.03596 0.00000 0.00000 0.00000 0.00000 2.03596 R18 2.92436 0.00000 0.00000 -0.00000 -0.00000 2.92436 R19 2.05397 0.00000 0.00000 0.00000 0.00000 2.05397 R20 2.05527 -0.00000 0.00000 0.00000 0.00000 2.05527 R21 2.95011 -0.00000 0.00000 0.00000 0.00000 2.95011 R22 2.86655 0.00000 0.00000 -0.00000 -0.00000 2.86655 R23 2.88940 -0.00000 0.00000 -0.00000 -0.00000 2.88940 R24 2.83308 0.00000 0.00000 -0.00000 -0.00000 2.83308 R25 2.06002 -0.00000 0.00000 -0.00000 -0.00000 2.06002 R26 2.05621 -0.00000 0.00000 -0.00000 -0.00000 2.05621 R27 2.05719 -0.00000 0.00000 -0.00000 -0.00000 2.05719 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58350 0.00000 0.00000 -0.00000 -0.00000 2.58350 R30 2.03345 0.00000 0.00000 0.00000 0.00000 2.03345 R31 2.77062 0.00000 0.00000 -0.00000 -0.00000 2.77062 R32 2.69818 -0.00000 0.00000 -0.00000 -0.00000 2.69818 R33 2.64210 0.00000 0.00000 -0.00000 -0.00000 2.64210 R34 2.64100 0.00000 0.00000 0.00000 0.00000 2.64100 R35 2.61008 -0.00000 0.00000 0.00000 0.00000 2.61008 R36 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 R37 2.64216 -0.00000 0.00000 -0.00000 -0.00000 2.64216 R38 2.04139 -0.00000 0.00000 -0.00000 -0.00000 2.04139 R39 2.63992 -0.00000 0.00000 -0.00000 -0.00000 2.63992 R40 2.61246 -0.00000 0.00000 -0.00000 -0.00000 2.61246 R41 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R42 2.04052 0.00000 0.00000 0.00000 0.00000 2.04052 R43 2.62831 0.00000 0.00000 -0.00000 -0.00000 2.62831 R44 2.62607 0.00000 0.00000 0.00000 0.00000 2.62607 R45 2.61276 0.00000 0.00000 0.00000 0.00000 2.61276 R46 2.03734 -0.00000 0.00000 -0.00000 -0.00000 2.03734 R47 2.61238 0.00000 0.00000 -0.00000 -0.00000 2.61238 R48 2.62243 0.00000 0.00000 0.00000 0.00000 2.62243 R49 2.04018 0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60803 0.00000 0.00000 -0.00000 -0.00000 2.60803 R51 2.04075 0.00000 0.00000 0.00000 0.00000 2.04075 A1 1.56128 -0.00000 0.00000 0.00000 0.00000 1.56128 A2 1.86094 -0.00000 0.00000 0.00000 0.00000 1.86094 A3 1.91584 -0.00000 0.00000 -0.00000 -0.00000 1.91584 A4 2.12337 0.00000 0.00000 -0.00000 -0.00000 2.12337 A5 2.24138 -0.00000 0.00000 -0.00000 -0.00000 2.24138 A6 1.78269 0.00000 0.00000 -0.00000 -0.00000 1.78269 A7 1.78443 -0.00000 0.00000 0.00000 0.00000 1.78443 A8 1.95915 -0.00000 0.00000 -0.00000 -0.00000 1.95915 A9 2.01394 0.00000 0.00000 0.00000 0.00000 2.01394 A10 2.12032 -0.00000 0.00000 -0.00000 -0.00000 2.12032 A11 2.14890 -0.00000 0.00000 0.00000 0.00000 2.14890 A12 1.92785 -0.00000 0.00000 -0.00000 -0.00000 1.92785 A13 2.13772 0.00000 0.00000 0.00000 0.00000 2.13772 A14 2.21756 -0.00000 0.00000 -0.00000 -0.00000 2.21756 A15 1.97336 0.00000 0.00000 0.00000 0.00000 1.97336 A16 1.88252 -0.00000 0.00000 0.00000 0.00000 1.88252 A17 1.88178 -0.00000 0.00000 -0.00000 -0.00000 1.88178 A18 1.92858 -0.00000 0.00000 -0.00000 -0.00000 1.92858 A19 1.89594 -0.00000 0.00000 -0.00000 -0.00000 1.89594 A20 1.90001 0.00000 0.00000 -0.00000 -0.00000 1.90001 A21 1.91750 0.00000 0.00000 -0.00000 -0.00000 1.91750 A22 1.92777 0.00000 0.00000 -0.00000 -0.00000 1.92777 A23 1.86460 -0.00000 0.00000 0.00000 0.00000 1.86460 A24 1.90196 -0.00000 0.00000 -0.00000 -0.00000 1.90196 A25 1.93874 0.00000 0.00000 0.00000 0.00000 1.93874 A26 1.91326 0.00000 0.00000 0.00000 0.00000 1.91326 A27 1.93988 0.00000 0.00000 -0.00000 -0.00000 1.93988 A28 1.91813 -0.00000 0.00000 -0.00000 -0.00000 1.91813 A29 1.87935 -0.00000 0.00000 0.00000 0.00000 1.87935 A30 1.91655 0.00000 0.00000 0.00000 0.00000 1.91655 A31 1.91307 -0.00000 0.00000 0.00000 0.00000 1.91307 A32 1.89601 0.00000 0.00000 0.00000 0.00000 1.89601 A33 1.91589 0.00000 0.00000 0.00000 0.00000 1.91589 A34 1.92905 0.00000 0.00000 -0.00000 -0.00000 1.92905 A35 1.92775 0.00000 0.00000 0.00000 0.00000 1.92775 A36 1.89987 -0.00000 0.00000 -0.00000 -0.00000 1.89987 A37 1.89542 -0.00000 0.00000 -0.00000 -0.00000 1.89542 A38 1.89522 -0.00000 0.00000 0.00000 0.00000 1.89522 A39 1.98525 0.00000 0.00000 0.00000 0.00000 1.98525 A40 2.14614 0.00000 0.00000 0.00000 0.00000 2.14614 A41 2.15178 -0.00000 0.00000 -0.00000 -0.00000 2.15178 A42 1.92914 -0.00000 0.00000 -0.00000 -0.00000 1.92914 A43 2.10859 0.00000 0.00000 0.00000 0.00000 2.10859 A44 2.24521 0.00000 0.00000 -0.00000 -0.00000 2.24521 A45 1.98991 0.00000 0.00000 0.00000 0.00000 1.98991 A46 2.08527 0.00000 0.00000 0.00000 0.00000 2.08527 A47 2.20796 -0.00000 0.00000 -0.00000 -0.00000 2.20796 A48 2.11620 0.00000 0.00000 -0.00000 -0.00000 2.11620 A49 2.09149 0.00000 0.00000 -0.00000 -0.00000 2.09149 A50 2.07549 -0.00000 0.00000 0.00000 0.00000 2.07549 A51 2.10841 -0.00000 0.00000 -0.00000 -0.00000 2.10840 A52 2.09659 -0.00000 0.00000 -0.00000 -0.00000 2.09659 A53 2.07806 0.00000 0.00000 0.00000 0.00000 2.07806 A54 2.09106 0.00000 0.00000 -0.00000 -0.00000 2.09106 A55 2.10181 -0.00000 0.00000 0.00000 0.00000 2.10181 A56 2.09028 0.00000 0.00000 0.00000 0.00000 2.09028 A57 2.09400 -0.00000 0.00000 -0.00000 -0.00000 2.09400 A58 2.09695 -0.00000 0.00000 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2.12219 0.00000 0.00000 0.00000 0.00000 2.12219 A78 2.07743 0.00000 0.00000 0.00000 0.00000 2.07743 A79 2.12314 0.00000 0.00000 0.00000 0.00000 2.12314 A80 2.08261 -0.00000 0.00000 -0.00000 -0.00000 2.08261 A81 2.07537 0.00000 0.00000 0.00000 0.00000 2.07537 A82 2.05636 -0.00000 0.00000 0.00000 0.00000 2.05636 A83 2.15123 -0.00000 0.00000 -0.00000 -0.00000 2.15123 A84 3.14006 -0.00000 0.00000 -0.00000 -0.00000 3.14006 A85 3.14322 0.00000 0.00000 -0.00000 -0.00000 3.14321 D1 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00011 D2 3.13485 0.00000 0.00000 0.00000 0.00000 3.13486 D3 0.00582 -0.00000 0.00000 -0.00000 -0.00000 0.00582 D4 -3.11403 -0.00000 0.00000 0.00000 0.00000 -3.11403 D5 1.19292 -0.00000 0.00000 0.00000 0.00000 1.19293 D6 -0.90578 0.00000 0.00000 0.00000 0.00000 -0.90578 D7 -2.98556 -0.00000 0.00000 0.00000 0.00000 -2.98556 D8 0.00637 -0.00000 0.00000 0.00000 0.00000 0.00637 D9 3.07665 0.00000 0.00000 -0.00000 -0.00000 3.07665 D10 -0.00848 0.00000 0.00000 0.00000 0.00000 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-0.00302 0.00000 0.00000 -0.00000 -0.00000 -0.00302 D121 3.11986 -0.00000 0.00000 -0.00000 -0.00000 3.11986 D122 0.00151 -0.00000 0.00000 -0.00000 -0.00000 0.00151 D123 -0.01739 0.00000 0.00000 -0.00000 -0.00000 -0.01739 D124 -3.13574 -0.00000 0.00000 0.00000 0.00000 -3.13574 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000130 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-3.815068D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901144 8.086293 6.690736 2 9 0 -1.728375 11.014374 3.034124 3 9 0 2.309244 9.219954 -0.088451 4 8 0 1.183028 8.321565 4.465793 5 7 0 1.082094 11.276539 4.991514 6 7 0 2.353291 11.065676 5.388076 7 7 0 2.189098 12.999846 4.228912 8 7 0 -0.473190 7.322532 6.508626 9 7 0 3.562752 4.012980 12.045123 10 6 0 2.973035 12.125801 4.907904 11 6 0 1.006454 12.426900 4.299482 12 6 0 0.044181 10.308589 5.234526 13 6 0 0.064050 9.132852 4.228538 14 6 0 -1.251565 8.307413 4.386441 15 6 0 -1.243524 7.077574 3.477986 16 6 0 -1.419506 7.883119 5.814508 17 6 0 -2.169783 7.365907 8.062215 18 6 0 -0.873566 7.026032 7.791394 19 6 0 2.812857 4.525962 11.325763 20 6 0 0.072007 6.389151 8.713279 21 6 0 -0.186713 6.321780 10.085617 22 6 0 0.705739 5.710511 10.944441 23 6 0 1.886737 5.156816 10.440904 24 6 0 2.159041 5.224972 9.072410 25 6 0 1.257264 5.835902 8.221088 26 6 0 0.181202 9.636756 2.802573 27 6 0 1.215635 9.197578 1.983114 28 6 0 1.303589 9.659265 0.682835 29 6 0 0.394444 10.553039 0.148338 30 6 0 -0.638785 11.002661 0.958323 31 6 0 -0.723227 10.538853 2.255418 32 1 0 4.028608 12.277132 5.059669 33 1 0 0.081369 12.794391 3.887263 34 1 0 1.035051 7.887702 5.321173 35 1 0 -2.084293 8.956765 4.115789 36 1 0 -2.728239 7.215789 8.969679 37 1 0 -1.085690 6.764902 10.490647 38 1 0 0.501077 5.664471 12.004133 39 1 0 3.072571 4.797611 8.685233 40 1 0 1.460697 5.884138 7.161725 41 1 0 1.945496 8.504576 2.369607 42 1 0 0.500685 10.889589 -0.871968 43 1 0 -1.373831 11.707983 0.599930 44 1 0 -0.910528 10.826671 5.195701 45 1 0 0.187949 9.910935 6.236566 46 1 0 -0.383970 6.452757 3.711923 47 1 0 -2.151504 6.493588 3.618072 48 1 0 -1.181170 7.376821 2.433267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829064 0.000000 3 F 8.625004 5.410432 0.000000 4 O 4.656842 4.216297 4.776673 0.000000 5 N 5.378774 3.434943 5.616180 3.003072 0.000000 6 N 6.179218 4.712082 5.779357 3.122542 1.348209 7 N 7.490937 4.551506 5.739480 4.791096 2.185591 8 N 2.551755 5.222772 7.406994 2.813235 4.511618 9 N 9.329699 12.578300 13.263011 9.037324 10.424315 10 C 7.348611 5.181657 5.817913 4.227505 2.074583 11 C 6.310966 3.328009 5.588892 4.112495 1.344604 12 C 3.966621 2.912362 5.886401 2.415820 1.439876 13 C 3.993755 2.859988 4.866710 1.402351 2.492778 14 C 2.842495 3.063290 5.791092 2.435926 3.824628 15 C 3.753262 3.991301 5.470961 2.900246 5.032948 16 C 1.733293 4.198892 7.108841 2.963857 4.295418 17 C 1.713126 6.227989 9.483276 5.008880 5.941123 18 C 2.539030 6.266513 8.776988 4.119175 5.452590 19 C 8.173692 11.466191 12.351982 8.007629 9.417459 20 C 3.976255 7.542338 9.512577 4.796846 6.225622 21 C 4.691148 8.609339 10.869263 6.120274 7.218683 22 C 6.062009 9.830004 11.688118 7.001306 8.158409 23 C 6.750511 10.111400 11.294021 6.797999 8.233730 24 C 6.282118 9.224428 9.995189 5.635815 7.378007 25 C 4.969769 7.914241 9.033654 4.504029 6.329405 26 C 5.198327 2.365994 3.613904 2.345141 2.879576 27 C 6.351734 3.615600 2.342618 2.632899 3.659287 28 C 7.499926 4.069113 1.341349 4.014318 4.607532 29 C 7.729728 3.612056 2.345132 4.923592 4.944964 30 C 6.817920 2.344418 3.600646 4.775942 4.393526 31 C 5.516377 1.357507 4.053282 3.665506 3.359998 32 H 8.261052 6.232193 6.229421 4.908822 3.112520 33 H 6.238672 2.677961 5.791919 4.642685 2.127134 34 H 4.172382 4.758486 5.715110 0.970468 3.405159 35 H 2.838189 2.351687 6.086712 3.346845 4.021723 36 H 2.445660 7.117568 10.556638 6.066772 6.843545 37 H 4.413759 8.606438 11.378495 6.623378 7.436034 38 H 6.758145 10.679559 12.733480 8.021956 9.000539 39 H 7.104837 9.676375 9.854811 5.813114 7.718941 40 H 4.908867 7.316187 8.025755 3.645024 5.825045 41 H 6.506692 4.498666 2.585754 2.238046 3.911987 42 H 8.753593 4.499093 2.583111 5.962552 5.904929 43 H 7.248947 2.555797 4.497688 5.740231 5.050121 44 H 3.702344 2.318732 6.393022 3.345339 2.052953 45 H 3.616364 3.891723 6.706950 2.579131 2.052930 46 H 4.228230 4.803663 5.417898 2.552694 5.201497 47 H 3.541176 4.577941 6.408561 3.896053 5.934569 48 H 4.646256 3.727231 4.683929 3.257780 5.184090 6 7 8 9 10 6 N 0.000000 7 N 2.260892 0.000000 8 N 4.822422 6.672088 0.000000 9 N 9.773413 11.989322 7.608860 0.000000 10 C 1.318526 1.356297 6.124554 10.821530 0.000000 11 C 2.202711 1.316015 5.755365 11.718518 2.080451 12 C 2.434902 3.585358 3.287482 9.919640 3.462243 13 C 3.212626 4.412422 2.960521 9.977625 4.228649 14 C 4.648255 5.820816 2.465670 10.013751 5.718325 15 C 5.700042 6.886224 3.136591 10.290183 6.731168 16 C 4.954242 6.458873 1.300605 8.866872 6.173872 17 C 6.426314 8.089210 2.300859 7.743877 7.684715 18 C 5.701515 7.599845 1.376120 6.844969 7.008459 19 C 8.845066 11.070731 6.467125 1.158867 9.948473 20 C 6.175040 8.263953 2.455389 5.378909 7.470341 21 C 7.143043 9.194674 3.725378 4.819616 8.395200 22 C 7.890844 10.021631 4.864662 3.500805 9.095952 23 C 7.788670 10.009665 5.071725 2.586678 8.964423 24 C 6.908392 9.160188 4.231003 3.503762 8.101057 25 C 6.047957 8.253962 2.852555 4.823023 7.313268 26 C 3.666689 4.168508 4.417996 11.335187 4.292096 27 C 4.046952 4.521999 5.181524 11.559976 4.496369 28 C 5.021868 4.951593 6.523581 12.887433 5.169338 29 C 5.617360 5.085148 7.186252 13.940733 5.637036 30 C 5.345952 4.762607 6.661579 13.763200 5.468626 31 C 4.422223 4.293344 5.338260 12.521779 4.818344 32 H 2.093362 2.143891 6.849359 10.830965 1.077111 33 H 3.225294 2.145101 6.092645 12.481341 3.138543 34 H 3.441185 5.353399 2.001063 8.161755 4.678467 35 H 5.075271 5.883976 3.315425 10.918080 6.020532 36 H 7.312418 8.950440 3.339673 7.700189 8.550482 37 H 7.507295 9.423804 4.067259 5.621164 8.739536 38 H 8.739332 10.821793 5.822281 3.478930 9.910390 39 H 7.118795 9.376352 4.866751 3.484937 8.245028 40 H 5.548955 7.730800 2.497085 5.636261 6.806264 41 H 3.979534 4.870710 4.937484 10.789141 4.540050 42 H 6.530796 5.772599 8.255028 14.950425 6.406843 43 H 6.101667 5.247178 7.413233 14.648391 6.134203 44 H 3.278208 3.907052 3.767495 10.646651 4.105195 45 H 2.596549 4.192450 2.685321 8.939491 3.798378 46 H 5.619707 7.053533 2.930191 9.537890 6.699498 47 H 6.658084 7.845084 3.443717 10.479566 7.723107 48 H 5.901776 6.797165 4.136754 11.234233 6.777466 11 12 13 14 15 11 C 0.000000 12 C 2.507492 0.000000 13 C 3.426939 1.547503 0.000000 14 C 4.698551 2.530397 1.561129 0.000000 15 C 5.861104 3.896547 2.548969 1.529006 0.000000 16 C 5.369035 2.891654 2.505609 1.499202 2.477743 17 C 7.061182 4.642934 4.775897 3.903957 4.685750 18 C 6.700545 4.260870 4.244026 3.657667 4.329551 19 C 10.726441 8.843500 8.896627 8.886680 9.195246 20 C 7.537189 5.240657 5.257458 4.914581 5.441769 21 C 8.495616 6.283394 6.501568 6.128398 6.734157 22 C 9.452819 7.360917 7.564888 7.319993 7.836864 23 C 9.557514 7.552625 7.597667 7.512105 7.872108 24 C 8.716482 6.711568 6.566857 6.564448 6.804937 25 C 7.673536 5.513262 5.313577 5.206449 5.503882 26 C 3.272106 2.526763 1.516911 2.515673 3.005901 27 C 3.979678 3.630198 2.524335 3.557450 3.574426 28 C 4.563795 4.767140 3.792832 4.698192 4.578840 29 C 4.595422 5.104092 4.332911 5.070867 5.084127 30 C 3.987306 4.385670 3.832032 4.403618 4.703266 31 C 3.276388 3.084968 2.547517 3.130451 3.707537 32 H 3.119893 4.447628 5.127865 6.640190 7.571823 33 H 1.077384 2.827669 3.677450 4.707320 5.882588 34 H 4.652847 2.617256 1.920181 2.505692 3.040649 35 H 4.650623 2.758515 2.158494 1.090113 2.155236 36 H 7.931856 5.585972 5.826699 4.937436 5.690533 37 H 8.646722 6.439031 6.792871 6.298268 7.021402 38 H 10.263893 8.222175 8.525288 8.251432 8.816784 39 H 9.039342 7.172823 6.907072 7.035373 7.137390 40 H 7.155872 5.029551 4.594383 4.575022 4.723033 41 H 4.471112 3.882941 2.718491 3.785194 3.665336 42 H 5.418765 6.151035 5.412202 6.114644 6.041177 43 H 4.457497 5.044655 4.676066 5.090824 5.453519 44 H 2.653067 1.086915 2.180419 2.667933 4.137288 45 H 3.279074 1.087603 2.157068 2.840149 4.205569 46 H 6.161890 4.167622 2.765958 2.155793 1.088097 47 H 6.755827 4.689156 3.499580 2.165697 1.088619 48 H 5.811346 4.236012 2.803072 2.164681 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.425410 0.000000 18 C 2.222774 1.367128 0.000000 19 C 7.717339 6.598692 5.686108 0.000000 20 C 3.586004 2.530526 1.466151 4.220047 0.000000 21 C 4.711681 3.019425 2.496237 3.709493 1.398137 22 C 5.962642 4.395018 3.763842 2.447143 2.416661 23 C 6.306149 5.195537 4.258303 1.427813 2.792236 24 C 5.521383 4.933844 3.752536 2.448201 2.416609 25 C 4.140994 3.756436 2.478202 3.711443 1.397559 26 C 3.835266 6.192554 5.728591 10.280593 6.745021 27 C 4.832324 7.195245 6.543431 10.566939 7.381753 28 C 6.074867 8.472252 7.887048 11.912204 8.757767 29 C 6.521071 8.908565 8.512575 12.927072 9.528911 30 C 5.824397 8.126206 7.909460 12.702176 9.051467 31 C 4.494981 6.773404 6.558166 11.442460 7.717279 32 H 7.039821 8.459047 7.685551 10.041047 7.979467 33 H 5.485207 7.208769 7.030513 11.452477 8.019827 34 H 2.503648 4.249300 3.238408 7.107530 3.831383 35 H 2.116673 4.255869 4.324773 9.777414 5.690272 36 H 3.480404 1.076056 2.205487 6.594698 2.930947 37 H 4.819555 2.726489 2.720138 4.572629 2.154179 38 H 6.850000 5.056392 4.635802 2.664716 3.396907 39 H 6.159560 5.870824 4.619178 2.667141 3.396641 40 H 3.755861 4.023296 2.673797 4.583905 2.142620 41 H 4.855594 7.116030 6.287208 9.838415 6.944578 42 H 7.578585 9.968318 9.584856 13.950860 10.597861 43 H 6.467109 8.670229 8.595818 13.570308 9.808509 44 H 3.050652 4.666852 4.602591 9.546737 5.747200 45 H 2.621847 3.920340 3.444847 7.860534 4.307031 46 H 2.745748 4.790409 4.148545 8.479552 5.022502 47 H 2.700176 4.528983 4.396957 9.376829 5.560220 48 H 3.427234 5.715114 5.378401 10.156580 6.479544 21 22 23 24 25 21 C 0.000000 22 C 1.381194 0.000000 23 C 2.404696 1.398172 0.000000 24 C 2.780673 2.419161 1.396987 0.000000 25 C 2.407824 2.781466 2.405197 1.382456 0.000000 26 C 8.010441 9.054311 9.017916 7.917483 6.705574 27 C 8.711335 9.629383 9.397465 8.181060 7.086249 28 C 10.088217 11.011387 10.762529 9.527839 8.452545 29 C 10.816229 11.836503 11.716786 10.542351 9.389629 30 C 10.267547 11.381439 11.422413 10.346397 9.112528 31 C 8.909746 10.042607 10.138068 9.111322 7.850435 32 H 8.859758 9.422978 9.178464 8.326484 7.691838 33 H 8.965833 10.018730 10.224584 9.407368 8.281627 34 H 5.161856 6.039019 5.864704 4.735532 3.559322 35 H 6.795794 8.059338 8.379486 7.516666 6.144858 36 H 2.916149 4.237658 5.263257 5.278202 4.283540 37 H 1.081002 2.127648 3.379902 3.861484 3.391662 38 H 2.141451 1.080256 2.149756 3.396617 3.861688 39 H 3.860971 3.396955 2.148863 1.080315 2.142152 40 H 3.384470 3.861224 3.385783 2.138434 1.079798 41 H 8.297454 9.103383 8.738237 7.465184 6.468023 42 H 11.891428 12.903193 12.758013 11.564111 10.430524 43 H 10.972634 12.136852 12.263517 11.238040 9.974270 44 H 6.687991 7.863550 8.214870 7.471958 6.225758 45 H 5.276135 6.330541 6.569930 5.821122 4.657001 46 H 6.378091 7.351715 7.219055 6.058810 4.838051 47 H 6.761588 7.902703 8.040235 7.066823 5.765415 48 H 7.788486 8.875646 8.857919 7.737292 6.466782 26 27 28 29 30 26 C 0.000000 27 C 1.390842 0.000000 28 C 2.398655 1.382612 0.000000 29 C 2.816027 2.424465 1.382412 0.000000 30 C 2.437074 2.783414 2.377692 1.387731 0.000000 31 C 1.389658 2.373258 2.711950 2.385199 1.380110 32 H 5.183493 5.182824 5.782355 6.348292 6.342702 33 H 3.340236 4.224856 4.646633 4.370496 3.508220 34 H 3.183017 3.590407 4.972396 5.854282 5.615973 35 H 2.705438 3.936473 4.874056 4.942964 4.030481 36 H 7.235960 8.264001 9.534043 9.935010 9.104287 37 H 8.304158 9.142873 10.501388 11.113241 10.441433 38 H 10.027466 10.649613 12.032215 12.824560 12.320937 39 H 8.147578 8.229600 9.529079 10.638415 10.582152 40 H 5.892492 6.152801 7.500152 8.492534 8.311997 41 H 2.140567 1.078112 2.142557 3.396468 3.861432 42 H 3.895370 3.394929 2.139103 1.079619 2.158967 43 H 3.399962 3.862728 3.372343 2.159775 1.079916 44 H 2.887011 4.182730 5.160534 5.220508 4.249729 45 H 3.444928 4.433607 5.670266 6.125476 5.453000 46 H 3.359194 3.616844 4.722809 5.487930 5.324365 47 H 3.998257 4.617605 5.529448 5.916083 5.449250 48 H 2.664536 3.043431 3.800999 4.218035 3.951753 31 32 33 34 35 31 C 0.000000 32 H 5.784927 0.000000 33 H 2.897887 4.150035 0.000000 34 H 4.418031 5.319480 5.200116 0.000000 35 H 2.795797 7.020207 4.412447 3.510863 0.000000 36 H 7.755264 9.303781 8.052679 5.284450 5.196721 37 H 9.066040 9.275573 9.017840 5.699270 6.814711 38 H 10.967952 10.217453 10.811822 7.063274 8.930247 39 H 9.418729 8.366717 9.793686 5.001704 8.048082 40 H 7.106880 7.202999 7.770216 2.753739 5.593364 41 H 3.357589 5.080155 4.917394 3.149791 4.415068 42 H 3.376613 7.039590 5.143382 6.903032 5.941013 43 H 2.128565 7.028481 3.755589 6.533559 4.520533 44 H 2.960268 5.149506 2.562771 3.526834 2.457739 45 H 4.132077 4.662042 3.720874 2.376762 3.251342 46 H 4.351170 7.430384 6.361101 2.581157 3.053565 47 H 4.501218 8.586115 6.690165 3.872756 2.513858 48 H 3.199966 7.619240 5.749624 3.675953 2.478453 36 37 38 39 40 36 H 0.000000 37 H 2.283552 0.000000 38 H 4.694995 2.453450 0.000000 39 H 6.291096 4.941749 4.287088 0.000000 40 H 4.752807 4.282704 4.941461 2.469768 0.000000 41 H 8.189366 8.841145 10.147741 7.409387 5.483259 42 H 10.990030 12.191744 13.895892 11.621827 9.514009 43 H 9.595151 11.060893 13.042054 11.528046 9.220026 44 H 5.530411 6.675709 8.660004 8.024429 5.823795 45 H 4.820567 5.442140 7.169054 6.361061 4.323298 46 H 5.807048 6.822092 8.376482 6.278614 3.953133 47 H 5.430828 6.960018 8.834571 7.472845 5.096754 48 H 6.718930 8.081146 9.867298 7.989600 5.618352 41 42 43 44 45 41 H 0.000000 42 H 4.275929 0.000000 43 H 4.940800 2.519933 0.000000 44 H 4.640669 6.229935 4.702390 0.000000 45 H 4.474393 7.182396 6.118840 1.768791 0.000000 46 H 3.382039 6.440508 6.187223 4.648653 4.319712 47 H 4.731611 6.820512 6.074856 4.775410 4.899776 48 H 3.324444 5.108106 4.707144 4.427838 4.770880 46 47 48 46 H 0.000000 47 H 1.770494 0.000000 48 H 1.767592 1.767883 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393426 0.0703518 0.0656439 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.7057134064 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.6658908536 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65150.chk" B after Tr= 0.000011 0.000007 -0.000009 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 1.99D-15 for 1270 227. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 1.74D-15 for 1270 227. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54787844 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 -0.000000338 0.000000536 -0.000000627 2 9 0.000000986 0.000001066 0.000000250 3 9 0.000000991 0.000000764 0.000000463 4 8 0.000000073 0.000000039 0.000000064 5 7 0.000000807 -0.000000089 0.000000704 6 7 0.000000603 -0.000000475 0.000000893 7 7 0.000001202 -0.000000151 0.000001305 8 7 -0.000000478 -0.000000048 -0.000000267 9 7 -0.000002110 -0.000002304 -0.000000532 10 6 0.000001002 -0.000000582 0.000001207 11 6 0.000001164 0.000000146 0.000000946 12 6 0.000000437 0.000000164 0.000000389 13 6 0.000000372 0.000000268 0.000000089 14 6 0.000000097 0.000000647 -0.000000272 15 6 -0.000000046 0.000000816 -0.000000597 16 6 -0.000000208 0.000000381 -0.000000423 17 6 -0.000000568 -0.000000019 -0.000000655 18 6 -0.000000661 -0.000000246 -0.000000500 19 6 -0.000001654 -0.000002031 -0.000000307 20 6 -0.000001030 -0.000000654 -0.000000577 21 6 -0.000001278 -0.000000900 -0.000000698 22 6 -0.000001742 -0.000001249 -0.000000504 23 6 -0.000001605 -0.000001503 -0.000000618 24 6 -0.000001326 -0.000001221 -0.000000681 25 6 -0.000001186 -0.000000767 -0.000000448 26 6 0.000000651 0.000000665 0.000000220 27 6 0.000000670 0.000000585 0.000000280 28 6 0.000001044 0.000000811 0.000000405 29 6 0.000001284 0.000001186 0.000000474 30 6 0.000001292 0.000001267 0.000000405 31 6 0.000001015 0.000000952 0.000000312 32 1 0.000000995 -0.000000821 0.000001396 33 1 0.000001319 0.000000384 0.000000946 34 1 -0.000000133 -0.000000152 -0.000000017 35 1 0.000000313 0.000000910 -0.000000269 36 1 -0.000000872 -0.000000024 -0.000000774 37 1 -0.000001195 -0.000000832 -0.000000597 38 1 -0.000001703 -0.000001555 -0.000000561 39 1 -0.000001351 -0.000001399 -0.000000420 40 1 -0.000000881 -0.000000651 -0.000000387 41 1 0.000000457 0.000000291 0.000000230 42 1 0.000001538 0.000001388 0.000000553 43 1 0.000001525 0.000001520 0.000000455 44 1 0.000000625 0.000000361 0.000000339 45 1 0.000000224 -0.000000138 0.000000287 46 1 -0.000000249 0.000000579 -0.000000572 47 1 -0.000000227 0.000001021 -0.000000829 48 1 0.000000156 0.000001064 -0.000000481 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002304 RMS 0.000000861 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000328 RMS 0.000000053 Search for a local minimum. Step number 158 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 158 DE= -6.50D-11 DEPred=-3.82D-12 R= 1.70D+01 Trust test= 1.70D+01 RLast= 5.95D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 ITU= 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 ITU= -1 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00173 0.00196 0.00310 0.00371 0.00691 Eigenvalues --- 0.00860 0.01142 0.01376 0.01700 0.01776 Eigenvalues --- 0.01839 0.01878 0.01945 0.02113 0.02127 Eigenvalues --- 0.02183 0.02194 0.02222 0.02231 0.02237 Eigenvalues --- 0.02247 0.02257 0.02267 0.02281 0.02296 Eigenvalues --- 0.02310 0.02319 0.02320 0.02335 0.02404 Eigenvalues --- 0.02503 0.02589 0.02658 0.03770 0.04565 Eigenvalues --- 0.04861 0.05001 0.05392 0.05463 0.05590 Eigenvalues --- 0.05706 0.06019 0.06601 0.06758 0.07133 Eigenvalues --- 0.07617 0.08081 0.08322 0.09526 0.12798 Eigenvalues --- 0.15292 0.15551 0.15887 0.15922 0.15996 Eigenvalues --- 0.16001 0.16001 0.16003 0.16006 0.16021 Eigenvalues --- 0.16031 0.16130 0.16233 0.16700 0.17182 Eigenvalues --- 0.19021 0.19625 0.20968 0.22059 0.22245 Eigenvalues --- 0.22712 0.23006 0.23139 0.23777 0.24111 Eigenvalues --- 0.24488 0.24647 0.24897 0.25001 0.25008 Eigenvalues --- 0.25607 0.25786 0.26023 0.26425 0.27438 Eigenvalues --- 0.29720 0.29863 0.30634 0.30965 0.32535 Eigenvalues --- 0.33769 0.34294 0.34803 0.34988 0.35047 Eigenvalues --- 0.35136 0.35329 0.35526 0.35894 0.35955 Eigenvalues --- 0.35992 0.36022 0.36034 0.36084 0.36179 Eigenvalues --- 0.36504 0.36575 0.36637 0.37341 0.38356 Eigenvalues --- 0.39233 0.41306 0.41933 0.42929 0.43212 Eigenvalues --- 0.43499 0.44250 0.46140 0.46472 0.47200 Eigenvalues --- 0.47266 0.47540 0.48007 0.48353 0.48635 Eigenvalues --- 0.48856 0.50051 0.51082 0.52332 0.52822 Eigenvalues --- 0.53079 0.53695 0.54955 0.56202 0.60955 Eigenvalues --- 0.64658 0.68365 1.29424 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 158 157 156 155 154 153 152 151 150 149 RFO step: Lambda=-6.48062626D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72891031D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007597 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27545 -0.00000 0.00000 -0.00000 -0.00000 3.27545 R2 3.23734 0.00000 0.00000 -0.00000 -0.00000 3.23734 R3 2.56532 0.00000 0.00000 0.00000 0.00000 2.56532 R4 2.53478 -0.00000 0.00000 -0.00000 -0.00000 2.53478 R5 2.65006 -0.00000 0.00000 -0.00000 -0.00000 2.65006 R6 1.83392 0.00000 0.00000 0.00000 0.00000 1.83392 R7 2.54775 -0.00000 0.00000 -0.00000 -0.00000 2.54774 R8 2.54093 -0.00000 0.00000 0.00000 0.00000 2.54093 R9 2.72097 0.00000 0.00000 0.00000 0.00000 2.72097 R10 2.49165 -0.00000 0.00000 0.00000 0.00000 2.49165 R11 2.56303 0.00000 0.00000 0.00000 0.00000 2.56303 R12 2.48691 -0.00000 0.00000 -0.00000 -0.00000 2.48691 R13 2.45779 0.00000 0.00000 -0.00000 -0.00000 2.45779 R14 2.60049 -0.00000 0.00000 0.00000 0.00000 2.60049 R15 2.18994 0.00000 0.00000 0.00000 0.00000 2.18994 R16 2.03545 0.00000 0.00000 -0.00000 -0.00000 2.03545 R17 2.03596 -0.00000 0.00000 -0.00000 -0.00000 2.03596 R18 2.92436 0.00000 0.00000 0.00000 0.00000 2.92436 R19 2.05397 -0.00000 0.00000 -0.00000 -0.00000 2.05397 R20 2.05527 -0.00000 0.00000 -0.00000 -0.00000 2.05527 R21 2.95011 -0.00000 0.00000 -0.00000 -0.00000 2.95010 R22 2.86655 0.00000 0.00000 0.00000 0.00000 2.86655 R23 2.88940 0.00000 0.00000 0.00000 0.00000 2.88940 R24 2.83308 0.00000 0.00000 0.00000 0.00000 2.83308 R25 2.06002 0.00000 0.00000 0.00000 0.00000 2.06002 R26 2.05621 -0.00000 0.00000 0.00000 0.00000 2.05621 R27 2.05719 0.00000 0.00000 0.00000 0.00000 2.05719 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58350 -0.00000 0.00000 0.00000 0.00000 2.58350 R30 2.03345 -0.00000 0.00000 -0.00000 -0.00000 2.03345 R31 2.77062 -0.00000 0.00000 0.00000 0.00000 2.77062 R32 2.69818 0.00000 0.00000 0.00000 0.00000 2.69818 R33 2.64210 -0.00000 0.00000 0.00000 0.00000 2.64210 R34 2.64100 -0.00000 0.00000 -0.00000 -0.00000 2.64100 R35 2.61008 0.00000 0.00000 -0.00000 -0.00000 2.61008 R36 2.04280 -0.00000 0.00000 -0.00000 -0.00000 2.04280 R37 2.64216 0.00000 0.00000 0.00000 0.00000 2.64216 R38 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R39 2.63992 0.00000 0.00000 -0.00000 -0.00000 2.63992 R40 2.61246 0.00000 0.00000 0.00000 0.00000 2.61246 R41 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R42 2.04052 -0.00000 0.00000 -0.00000 -0.00000 2.04052 R43 2.62831 -0.00000 0.00000 0.00000 0.00000 2.62831 R44 2.62607 -0.00000 0.00000 -0.00000 -0.00000 2.62607 R45 2.61276 -0.00000 0.00000 -0.00000 -0.00000 2.61276 R46 2.03734 -0.00000 0.00000 0.00000 0.00000 2.03734 R47 2.61238 0.00000 0.00000 0.00000 0.00000 2.61238 R48 2.62243 -0.00000 0.00000 -0.00000 -0.00000 2.62243 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60803 0.00000 0.00000 0.00000 0.00000 2.60803 R51 2.04075 -0.00000 0.00000 -0.00000 -0.00000 2.04074 A1 1.56128 -0.00000 0.00000 -0.00000 -0.00000 1.56128 A2 1.86094 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 0.000477 0.000006 NO RMS Displacement 0.000076 0.000004 NO Predicted change in Energy=-5.011627D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901168 8.086257 6.690729 2 9 0 -1.728355 11.014403 3.034140 3 9 0 2.309204 9.219912 -0.088471 4 8 0 1.183014 8.321544 4.465783 5 7 0 1.082131 11.276519 4.991506 6 7 0 2.353328 11.065636 5.388056 7 7 0 2.189154 12.999814 4.228903 8 7 0 -0.473195 7.322554 6.508637 9 7 0 3.562779 4.013043 12.045136 10 6 0 2.973084 12.125753 4.907883 11 6 0 1.006502 12.426885 4.299480 12 6 0 0.044205 10.308586 5.234527 13 6 0 0.064047 9.132849 4.228537 14 6 0 -1.251578 8.307431 4.386450 15 6 0 -1.243569 7.077597 3.477986 16 6 0 -1.419516 7.883128 5.814515 17 6 0 -2.169807 7.365868 8.062206 18 6 0 -0.873579 7.026025 7.791396 19 6 0 2.812878 4.526013 11.325775 20 6 0 0.072000 6.389155 8.713283 21 6 0 -0.186781 6.321666 10.085605 22 6 0 0.705679 5.710412 10.944430 23 6 0 1.886749 5.156850 10.440913 24 6 0 2.159113 5.225122 9.072437 25 6 0 1.257327 5.836035 8.221114 26 6 0 0.181196 9.636752 2.802572 27 6 0 1.215614 9.197556 1.983103 28 6 0 1.303564 9.659241 0.682824 29 6 0 0.394430 10.553031 0.148335 30 6 0 -0.638783 11.002672 0.958329 31 6 0 -0.723222 10.538865 2.255425 32 1 0 4.028661 12.277068 5.059638 33 1 0 0.081418 12.794392 3.887272 34 1 0 1.035040 7.887691 5.321168 35 1 0 -2.084299 8.956798 4.115810 36 1 0 -2.728270 7.215735 8.969662 37 1 0 -1.085818 6.764677 10.490622 38 1 0 0.500967 5.664280 12.004108 39 1 0 3.072697 4.797864 8.685274 40 1 0 1.460808 5.884358 7.161764 41 1 0 1.945465 8.504540 2.369589 42 1 0 0.500669 10.889579 -0.871971 43 1 0 -1.373820 11.708007 0.599943 44 1 0 -0.910496 10.826683 5.195709 45 1 0 0.187974 9.910930 6.236565 46 1 0 -0.384015 6.452772 3.711901 47 1 0 -2.151550 6.493618 3.618088 48 1 0 -1.181236 7.376851 2.433268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829097 0.000000 3 F 8.625004 5.410432 0.000000 4 O 4.656854 4.216297 4.776672 0.000000 5 N 5.378829 3.434941 5.616183 3.003072 0.000000 6 N 6.179270 4.712078 5.779359 3.122541 1.348208 7 N 7.490995 4.551504 5.739493 4.791099 2.185591 8 N 2.551755 5.222768 7.406993 2.813230 4.511603 9 N 9.329704 12.578283 13.263007 9.037315 10.424270 10 C 7.348666 5.181654 5.817920 4.227506 2.074583 11 C 6.311023 3.328007 5.588901 4.112497 1.344605 12 C 3.966672 2.912361 5.886403 2.415821 1.439876 13 C 3.993775 2.859989 4.866710 1.402351 2.492777 14 C 2.842493 3.063292 5.791089 2.435926 3.824628 15 C 3.753231 3.991298 5.470952 2.900250 5.032948 16 C 1.733293 4.198899 7.108839 2.963857 4.295425 17 C 1.713126 6.228012 9.483277 5.008891 5.941169 18 C 2.539031 6.266521 8.776989 4.119180 5.452603 19 C 8.173696 11.466177 12.351979 8.007621 9.417419 20 C 3.976256 7.542339 9.512578 4.796847 6.225618 21 C 4.691147 8.609378 10.869295 6.120314 7.218764 22 C 6.062009 9.830032 11.688147 7.001337 8.158466 23 C 6.750515 10.111389 11.294019 6.797993 8.233699 24 C 6.282123 9.224382 9.995154 5.635766 7.377892 25 C 4.969774 7.914195 9.033618 4.503975 6.329291 26 C 5.198342 2.365994 3.613904 2.345141 2.879575 27 C 6.351741 3.615600 2.342618 2.632899 3.659289 28 C 7.499932 4.069114 1.341349 4.014317 4.607533 29 C 7.729739 3.612056 2.345132 4.923592 4.944964 30 C 6.817937 2.344418 3.600646 4.775942 4.393524 31 C 5.516399 1.357507 4.053282 3.665506 3.359996 32 H 8.261106 6.232190 6.229427 4.908822 3.112520 33 H 6.238728 2.677960 5.791931 4.642688 2.127133 34 H 4.172393 4.758485 5.715111 0.970468 3.405151 35 H 2.838190 2.351690 6.086713 3.346844 4.021720 36 H 2.445657 7.117593 10.556639 6.066785 6.843599 37 H 4.413758 8.606518 11.378557 6.623452 7.436195 38 H 6.758143 10.679608 12.733527 8.022007 9.000643 39 H 7.104844 9.676300 9.854747 5.813031 7.718760 40 H 4.908877 7.316106 8.025683 3.644908 5.824845 41 H 6.506693 4.498666 2.585754 2.238045 3.911990 42 H 8.753602 4.499093 2.583111 5.962552 5.904929 43 H 7.248968 2.555797 4.497688 5.740231 5.050119 44 H 3.702404 2.318730 6.393023 3.345340 2.052953 45 H 3.616420 3.891721 6.706952 2.579132 2.052930 46 H 4.228209 4.803654 5.417870 2.552690 5.201491 47 H 3.541122 4.577946 6.408556 3.896052 5.934569 48 H 4.646223 3.727221 4.683931 3.257797 5.184093 6 7 8 9 10 6 N 0.000000 7 N 2.260892 0.000000 8 N 4.822406 6.672074 0.000000 9 N 9.773360 11.989262 7.608862 0.000000 10 C 1.318526 1.356297 6.124538 10.821469 0.000000 11 C 2.202711 1.316014 5.755352 11.718468 2.080451 12 C 2.434902 3.585358 3.287468 9.919609 3.462243 13 C 3.212625 4.412425 2.960515 9.977613 4.228650 14 C 4.648253 5.820818 2.465673 10.013755 5.718325 15 C 5.700042 6.886226 3.136610 10.290216 6.731169 16 C 4.954248 6.458880 1.300604 8.866875 6.173878 17 C 6.426360 8.089258 2.300858 7.743883 7.684763 18 C 5.701529 7.599858 1.376120 6.844972 7.008472 19 C 8.845019 11.070679 6.467127 1.158867 9.948419 20 C 6.175036 8.263947 2.455389 5.378912 7.470336 21 C 7.143135 9.194764 3.725387 4.819617 8.395295 22 C 7.890910 10.021695 4.864669 3.500806 9.096022 23 C 7.788634 10.009625 5.071726 2.586679 8.964382 24 C 6.908255 9.160052 4.230997 3.503763 8.100911 25 C 6.047823 8.253834 2.852546 4.823024 7.313130 26 C 3.666687 4.168513 4.417993 11.335176 4.292097 27 C 4.046952 4.522008 5.181521 11.559969 4.496373 28 C 5.021868 4.951603 6.523579 12.887426 5.169342 29 C 5.617359 5.085156 7.186251 13.940723 5.637038 30 C 5.345949 4.762610 6.661577 13.763188 5.468626 31 C 4.422220 4.293346 5.338257 12.521766 4.818343 32 H 2.093362 2.143891 6.849344 10.830897 1.077111 33 H 3.225294 2.145101 6.092632 12.481295 3.138543 34 H 3.441176 5.353393 2.001059 8.161747 4.678460 35 H 5.075268 5.883976 3.315423 10.918078 6.020530 36 H 7.312474 8.950498 3.339673 7.700200 8.550541 37 H 7.507473 9.423985 4.067276 5.621162 8.739725 38 H 8.739453 10.821915 5.822291 3.478931 9.910520 39 H 7.118575 9.376134 4.866740 3.484939 8.244790 40 H 5.548718 7.730580 2.497068 5.636261 6.806024 41 H 3.979536 4.870720 4.937481 10.789137 4.540057 42 H 6.530795 5.772607 8.255026 14.950416 6.406846 43 H 6.101664 5.247180 7.413231 14.648377 6.134202 44 H 3.278208 3.907050 3.767484 10.646621 4.105194 45 H 2.596550 4.192449 2.685304 8.939457 3.798378 46 H 5.619703 7.053527 2.930223 9.537939 6.699492 47 H 6.658082 7.845087 3.443731 10.479597 7.723107 48 H 5.901783 6.797171 4.136774 11.234273 6.777474 11 12 13 14 15 11 C 0.000000 12 C 2.507493 0.000000 13 C 3.426942 1.547504 0.000000 14 C 4.698552 2.530397 1.561128 0.000000 15 C 5.861105 3.896548 2.548969 1.529007 0.000000 16 C 5.369043 2.891662 2.505611 1.499202 2.477742 17 C 7.061228 4.642974 4.775913 3.903955 4.685733 18 C 6.700558 4.260882 4.244032 3.657669 4.329556 19 C 10.726397 8.843473 8.896617 8.886684 9.195277 20 C 7.537184 5.240655 5.257458 4.914583 5.441784 21 C 8.495697 6.283458 6.501608 6.128411 6.734156 22 C 9.452876 7.360961 7.564917 7.320004 7.836871 23 C 9.557481 7.552603 7.597659 7.512109 7.872135 24 C 8.716365 6.711483 6.566810 6.564444 6.804983 25 C 7.673423 5.513173 5.313526 5.206443 5.503927 26 C 3.272110 2.526763 1.516911 2.515672 3.005896 27 C 3.979685 3.630199 2.524335 3.557448 3.574420 28 C 4.563803 4.767141 3.792832 4.698190 4.578832 29 C 4.595429 5.104092 4.332911 5.070866 5.084118 30 C 3.987310 4.385669 3.832032 4.403618 4.703259 31 C 3.276390 3.084967 2.547518 3.130451 3.707531 32 H 3.119892 4.447628 5.127865 6.640190 7.571824 33 H 1.077384 2.827669 3.677453 4.707322 5.882588 34 H 4.652842 2.617250 1.920179 2.505695 3.040663 35 H 4.650623 2.758512 2.158493 1.090114 2.155236 36 H 7.931911 5.586016 5.826716 4.937433 5.690512 37 H 8.646886 6.439160 6.792947 6.298292 7.021386 38 H 10.264000 8.222253 8.525337 8.251447 8.816781 39 H 9.039155 7.172690 6.906994 7.035361 7.137449 40 H 7.155677 5.029394 4.594284 4.575007 4.723102 41 H 4.471121 3.882942 2.718491 3.785190 3.665330 42 H 5.418772 6.151035 5.412202 6.114643 6.041167 43 H 4.457499 5.044655 4.676067 5.090825 5.453512 44 H 2.653065 1.086915 2.180420 2.667933 4.137288 45 H 3.279073 1.087603 2.157068 2.840149 4.205573 46 H 6.161884 4.167621 2.765951 2.155793 1.088097 47 H 6.755831 4.689157 3.499580 2.165698 1.088619 48 H 5.811350 4.236015 2.803078 2.164681 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.425409 0.000000 18 C 2.222775 1.367128 0.000000 19 C 7.717341 6.598697 5.686111 0.000000 20 C 3.586005 2.530528 1.466151 4.220050 0.000000 21 C 4.711688 3.019419 2.496238 3.709494 1.398137 22 C 5.962648 4.395016 3.763843 2.447144 2.416662 23 C 6.306151 5.195542 4.258305 1.427813 2.792238 24 C 5.521380 4.933854 3.752537 2.448202 2.416610 25 C 4.140989 3.756446 2.478203 3.711444 1.397559 26 C 3.835268 6.192566 5.728596 10.280584 6.745022 27 C 4.832323 7.195251 6.543434 10.566933 7.381754 28 C 6.074866 8.472258 7.887051 11.912198 8.757768 29 C 6.521072 8.908573 8.512579 12.927064 9.528912 30 C 5.824401 8.126220 7.909466 12.702165 9.051468 31 C 4.494985 6.773420 6.558173 11.442449 7.717280 32 H 7.039827 8.459095 7.685565 10.040988 7.979461 33 H 5.485214 7.208811 7.030523 11.452436 8.019821 34 H 2.503649 4.249310 3.238413 7.107523 3.831384 35 H 2.116673 4.255868 4.324773 9.777412 5.690271 36 H 3.480402 1.076056 2.205489 6.594709 2.930952 37 H 4.819571 2.726475 2.720142 4.572628 2.154180 38 H 6.850008 5.056385 4.635803 2.664717 3.396908 39 H 6.159553 5.870835 4.619179 2.667143 3.396641 40 H 3.755852 4.023312 2.673799 4.583905 2.142620 41 H 4.855591 7.116033 6.287209 9.838412 6.944579 42 H 7.578586 9.968325 9.584860 13.950853 10.597862 43 H 6.467113 8.670244 8.595824 13.570297 9.808511 44 H 3.050662 4.666895 4.602603 9.546710 5.747198 45 H 2.621856 3.920387 3.444861 7.860503 4.307027 46 H 2.745755 4.790402 4.148563 8.479599 5.022531 47 H 2.700168 4.528945 4.396949 9.376857 5.560225 48 H 3.427233 5.715097 5.378407 10.156618 6.479563 21 22 23 24 25 21 C 0.000000 22 C 1.381194 0.000000 23 C 2.404696 1.398172 0.000000 24 C 2.780672 2.419160 1.396987 0.000000 25 C 2.407823 2.781465 2.405198 1.382456 0.000000 26 C 8.010479 9.054340 9.017910 7.917440 6.705528 27 C 8.711371 9.629412 9.397461 8.181019 7.086207 28 C 10.088252 11.011416 10.762525 9.527801 8.452506 29 C 10.816265 11.836532 11.716781 10.542311 9.389590 30 C 10.267584 11.381467 11.422405 10.346355 9.112486 31 C 8.909784 10.042635 10.138060 9.111277 7.850390 32 H 8.859859 9.423054 9.178421 8.326326 7.691692 33 H 8.965904 10.018779 10.224552 9.407263 8.281526 34 H 5.161893 6.039047 5.864699 4.735486 3.559268 35 H 6.795804 8.059345 8.379484 7.516655 6.144847 36 H 2.916137 4.237653 5.263267 5.278221 4.283559 37 H 1.081002 2.127645 3.379901 3.861484 3.391662 38 H 2.141450 1.080256 2.149756 3.396617 3.861687 39 H 3.860971 3.396955 2.148863 1.080315 2.142152 40 H 3.384470 3.861223 3.385781 2.138433 1.079797 41 H 8.297488 9.103412 8.738235 7.465145 6.467982 42 H 11.891463 12.903222 12.758008 11.564073 10.430486 43 H 10.972671 12.136880 12.263509 11.237997 9.974228 44 H 6.688051 7.863590 8.214850 7.471881 6.225681 45 H 5.276207 6.330589 6.569905 5.821027 4.656900 46 H 6.378102 7.351735 7.219099 6.058875 4.838116 47 H 6.761557 7.902686 8.040258 7.066882 5.765474 48 H 7.788492 8.875659 8.857952 7.737340 6.466827 26 27 28 29 30 26 C 0.000000 27 C 1.390843 0.000000 28 C 2.398656 1.382612 0.000000 29 C 2.816027 2.424465 1.382412 0.000000 30 C 2.437074 2.783414 2.377692 1.387730 0.000000 31 C 1.389658 2.373258 2.711950 2.385199 1.380110 32 H 5.183493 5.182827 5.782359 6.348294 6.342701 33 H 3.340242 4.224865 4.646644 4.370506 3.508227 34 H 3.183016 3.590408 4.972397 5.854282 5.615973 35 H 2.705439 3.936474 4.874058 4.942966 4.030484 36 H 7.235974 8.264008 9.534049 9.935019 9.104301 37 H 8.304231 9.142940 10.501455 11.113310 10.441506 38 H 10.027515 10.649662 12.032263 12.824609 12.320986 39 H 8.147503 8.229529 9.529010 10.638345 10.582079 40 H 5.892404 6.152717 7.500075 8.492458 8.311920 41 H 2.140567 1.078112 2.142557 3.396468 3.861432 42 H 3.895370 3.394929 2.139103 1.079619 2.158967 43 H 3.399962 3.862727 3.372343 2.159775 1.079916 44 H 2.887011 4.182730 5.160534 5.220508 4.249728 45 H 3.444928 4.433608 5.670267 6.125476 5.453000 46 H 3.359178 3.616821 4.722783 5.487905 5.324345 47 H 3.998258 4.617602 5.529445 5.916083 5.449252 48 H 2.664537 3.043436 3.800999 4.218028 3.951744 31 32 33 34 35 31 C 0.000000 32 H 5.784925 0.000000 33 H 2.897891 4.150035 0.000000 34 H 4.418030 5.319473 5.200112 0.000000 35 H 2.795800 7.020205 4.412447 3.510863 0.000000 36 H 7.755281 9.303843 8.052729 5.284462 5.196718 37 H 9.066115 9.275771 9.017989 5.699338 6.814733 38 H 10.968001 10.217595 10.811917 7.063319 8.930259 39 H 9.418655 8.366457 9.793520 5.001628 8.048065 40 H 7.106798 7.202745 7.770043 2.753618 5.593345 41 H 3.357589 5.080161 4.917404 3.149792 4.415068 42 H 3.376613 7.039591 5.143392 6.903033 5.941016 43 H 2.128566 7.028479 3.755594 6.533559 4.520537 44 H 2.960267 5.149505 2.562768 3.526830 2.457736 45 H 4.132077 4.662042 3.720871 2.376756 3.251338 46 H 4.351154 7.430379 6.361095 2.581172 3.053565 47 H 4.501222 8.586115 6.690169 3.872761 2.513863 48 H 3.199959 7.619250 5.749623 3.675976 2.478447 36 37 38 39 40 36 H 0.000000 37 H 2.283511 0.000000 38 H 4.694981 2.453447 0.000000 39 H 6.291120 4.941749 4.287089 0.000000 40 H 4.752834 4.282705 4.941460 2.469765 0.000000 41 H 8.189370 8.841209 10.147788 7.409317 5.483173 42 H 10.990037 12.191812 13.895941 11.621759 9.513937 43 H 9.595168 11.060967 13.042103 11.527974 9.219951 44 H 5.530458 6.675832 8.660077 8.024310 5.823661 45 H 4.820620 5.442284 7.169139 6.360916 4.323122 46 H 5.807038 6.822087 8.376492 6.278695 3.953229 47 H 5.430782 6.959955 8.834533 7.472932 5.096858 48 H 6.718907 8.081139 9.867304 7.989662 5.618416 41 42 43 44 45 41 H 0.000000 42 H 4.275928 0.000000 43 H 4.940800 2.519933 0.000000 44 H 4.640670 6.229935 4.702389 0.000000 45 H 4.474395 7.182397 6.118840 1.768791 0.000000 46 H 3.382016 6.440482 6.187204 4.648652 4.319717 47 H 4.731605 6.820512 6.074860 4.775412 4.899777 48 H 3.324454 5.108099 4.707131 4.427834 4.770886 46 47 48 46 H 0.000000 47 H 1.770494 0.000000 48 H 1.767593 1.767883 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393418 0.0703521 0.0656438 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.7053364560 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.6655139144 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65150.chk" B after Tr= -0.000040 -0.000026 0.000035 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= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2322 102. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2194 1119. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54787844 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 -0.000000290 0.000000497 -0.000000510 2 9 0.000000988 0.000001037 0.000000252 3 9 0.000001073 0.000000742 0.000000410 4 8 0.000000181 -0.000000089 0.000000151 5 7 0.000000593 0.000000117 0.000000792 6 7 0.000000810 -0.000000542 0.000000797 7 7 0.000001458 -0.000000231 0.000001190 8 7 -0.000000505 0.000000009 -0.000000529 9 7 -0.000002105 -0.000002182 -0.000000534 10 6 0.000000924 -0.000000466 0.000001301 11 6 0.000000984 -0.000000114 0.000001081 12 6 0.000000540 -0.000000043 0.000000289 13 6 0.000000237 0.000000655 0.000000111 14 6 0.000000169 0.000000592 -0.000000364 15 6 -0.000000051 0.000000904 -0.000000435 16 6 -0.000000115 0.000000244 -0.000000369 17 6 -0.000000816 0.000000105 -0.000000578 18 6 -0.000000753 -0.000000232 -0.000000620 19 6 -0.000002089 -0.000001991 -0.000000749 20 6 -0.000001015 -0.000000692 -0.000000411 21 6 -0.000001209 -0.000000913 -0.000000538 22 6 -0.000001282 -0.000001417 -0.000000664 23 6 -0.000001586 -0.000001432 -0.000000376 24 6 -0.000001429 -0.000001270 -0.000000320 25 6 -0.000001001 -0.000000953 -0.000000476 26 6 0.000000792 0.000000535 0.000000219 27 6 0.000000734 0.000000503 0.000000306 28 6 0.000000831 0.000000919 0.000000439 29 6 0.000001389 0.000001157 0.000000426 30 6 0.000001290 0.000001224 0.000000448 31 6 0.000000875 0.000001073 0.000000267 32 1 0.000000996 -0.000000817 0.000001419 33 1 0.000001279 0.000000512 0.000000882 34 1 -0.000000145 -0.000000097 -0.000000115 35 1 0.000000279 0.000000884 -0.000000265 36 1 -0.000000813 -0.000000078 -0.000000706 37 1 -0.000001203 -0.000000717 -0.000000630 38 1 -0.000001677 -0.000001497 -0.000000672 39 1 -0.000001447 -0.000001398 -0.000000405 40 1 -0.000000940 -0.000000652 -0.000000460 41 1 0.000000460 0.000000326 0.000000256 42 1 0.000001546 0.000001382 0.000000572 43 1 0.000001505 0.000001525 0.000000475 44 1 0.000000585 0.000000377 0.000000303 45 1 0.000000232 -0.000000137 0.000000285 46 1 -0.000000269 0.000000563 -0.000000596 47 1 -0.000000241 0.000001043 -0.000000839 48 1 0.000000229 0.000001036 -0.000000512 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002182 RMS 0.000000863 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 0.000000054 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= -1.55D-11 DEPred=-5.01D-11 R= 3.09D-01 Trust test= 3.09D-01 RLast= 2.18D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 ITU= 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00173 0.00196 0.00310 0.00371 0.00691 Eigenvalues --- 0.00860 0.01142 0.01376 0.01700 0.01776 Eigenvalues --- 0.01839 0.01878 0.01945 0.02113 0.02127 Eigenvalues --- 0.02183 0.02194 0.02222 0.02231 0.02237 Eigenvalues --- 0.02247 0.02257 0.02267 0.02281 0.02296 Eigenvalues --- 0.02310 0.02319 0.02320 0.02335 0.02404 Eigenvalues --- 0.02503 0.02589 0.02658 0.03770 0.04565 Eigenvalues --- 0.04861 0.05001 0.05392 0.05463 0.05590 Eigenvalues --- 0.05706 0.06019 0.06601 0.06758 0.07133 Eigenvalues --- 0.07617 0.08081 0.08322 0.09526 0.12798 Eigenvalues --- 0.15292 0.15551 0.15887 0.15922 0.15996 Eigenvalues --- 0.16001 0.16001 0.16003 0.16006 0.16021 Eigenvalues --- 0.16031 0.16130 0.16233 0.16700 0.17182 Eigenvalues --- 0.19021 0.19625 0.20968 0.22059 0.22245 Eigenvalues --- 0.22712 0.23006 0.23139 0.23777 0.24111 Eigenvalues --- 0.24488 0.24647 0.24897 0.25001 0.25008 Eigenvalues --- 0.25607 0.25786 0.26023 0.26425 0.27438 Eigenvalues --- 0.29720 0.29863 0.30634 0.30965 0.32535 Eigenvalues --- 0.33769 0.34294 0.34803 0.34988 0.35047 Eigenvalues --- 0.35136 0.35329 0.35526 0.35894 0.35955 Eigenvalues --- 0.35992 0.36022 0.36034 0.36084 0.36179 Eigenvalues --- 0.36504 0.36575 0.36637 0.37341 0.38356 Eigenvalues --- 0.39233 0.41306 0.41933 0.42929 0.43212 Eigenvalues --- 0.43499 0.44250 0.46140 0.46472 0.47200 Eigenvalues --- 0.47266 0.47540 0.48007 0.48353 0.48635 Eigenvalues --- 0.48856 0.50051 0.51082 0.52332 0.52822 Eigenvalues --- 0.53079 0.53695 0.54955 0.56202 0.60955 Eigenvalues --- 0.64658 0.68365 1.29424 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 159 158 157 156 155 154 153 152 151 150 RFO step: Lambda=-5.43080752D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.52879 0.47121 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003488 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27545 0.00000 0.00000 0.00000 0.00000 3.27545 R2 3.23734 -0.00000 0.00000 0.00000 0.00000 3.23734 R3 2.56532 -0.00000 -0.00000 -0.00000 -0.00000 2.56532 R4 2.53478 0.00000 0.00000 0.00000 0.00000 2.53478 R5 2.65006 0.00000 0.00000 0.00000 0.00000 2.65006 R6 1.83392 -0.00000 -0.00000 -0.00000 -0.00000 1.83392 R7 2.54774 0.00000 0.00000 0.00000 0.00000 2.54774 R8 2.54093 -0.00000 -0.00000 -0.00000 -0.00000 2.54093 R9 2.72097 -0.00000 -0.00000 0.00000 0.00000 2.72097 R10 2.49165 -0.00000 -0.00000 -0.00000 -0.00000 2.49165 R11 2.56303 -0.00000 -0.00000 -0.00000 -0.00000 2.56303 R12 2.48691 0.00000 0.00000 0.00000 0.00000 2.48691 R13 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3.14038 D97 0.00048 -0.00000 -0.00000 0.00000 -0.00000 0.00048 D98 -3.13370 0.00000 -0.00000 -0.00000 -0.00000 -3.13370 D99 3.13957 -0.00000 -0.00000 0.00000 -0.00000 3.13957 D100 0.00539 0.00000 -0.00000 -0.00000 -0.00000 0.00539 D101 3.13400 0.00000 0.00000 -0.00000 0.00000 3.13400 D102 -0.01415 -0.00000 0.00000 -0.00000 -0.00000 -0.01415 D103 -0.00351 0.00000 -0.00000 -0.00000 -0.00000 -0.00351 D104 3.13152 -0.00000 -0.00000 -0.00000 -0.00000 3.13152 D105 0.03078 -0.00000 -0.00000 0.00000 -0.00000 0.03077 D106 -3.13430 -0.00000 -0.00000 0.00000 -0.00000 -3.13430 D107 -3.11499 -0.00000 0.00000 0.00000 0.00000 -3.11498 D108 0.00313 -0.00000 0.00000 -0.00000 0.00000 0.00313 D109 -3.14026 -0.00000 -0.00000 -0.00000 -0.00000 -3.14026 D110 -0.00066 -0.00000 0.00000 0.00000 0.00000 -0.00066 D111 0.00795 0.00000 0.00000 0.00000 0.00000 0.00795 D112 -3.13564 0.00000 0.00000 0.00000 0.00000 -3.13564 D113 -3.13826 0.00000 0.00000 0.00000 0.00000 -3.13826 D114 -0.00363 0.00000 0.00000 0.00000 0.00000 -0.00363 D115 0.00534 -0.00000 -0.00000 -0.00000 -0.00000 0.00534 D116 3.13996 -0.00000 -0.00000 -0.00000 -0.00000 3.13996 D117 -0.00564 0.00000 0.00000 0.00000 0.00000 -0.00564 D118 3.13151 0.00000 -0.00000 0.00000 -0.00000 3.13151 D119 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D120 -0.00302 0.00000 -0.00000 -0.00000 -0.00000 -0.00302 D121 3.11986 -0.00000 -0.00000 -0.00000 -0.00000 3.11986 D122 0.00151 -0.00000 -0.00000 -0.00000 -0.00000 0.00151 D123 -0.01739 0.00000 -0.00000 0.00000 -0.00000 -0.01739 D124 -3.13574 0.00000 0.00000 0.00000 0.00000 -3.13574 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000219 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-3.059859D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901157 8.086272 6.690732 2 9 0 -1.728364 11.014390 3.034133 3 9 0 2.309222 9.219932 -0.088462 4 8 0 1.183020 8.321554 4.465787 5 7 0 1.082114 11.276528 4.991510 6 7 0 2.353311 11.065654 5.388066 7 7 0 2.189129 12.999827 4.228906 8 7 0 -0.473192 7.322544 6.508632 9 7 0 3.562767 4.013015 12.045131 10 6 0 2.973062 12.125773 4.907893 11 6 0 1.006481 12.426891 4.299481 12 6 0 0.044194 10.308587 5.234527 13 6 0 0.064048 9.132850 4.228537 14 6 0 -1.251572 8.307423 4.386446 15 6 0 -1.243548 7.077587 3.477986 16 6 0 -1.419511 7.883124 5.814512 17 6 0 -2.169796 7.365885 8.062210 18 6 0 -0.873573 7.026028 7.791395 19 6 0 2.812868 4.525990 11.325770 20 6 0 0.072003 6.389153 8.713281 21 6 0 -0.186750 6.321719 10.085610 22 6 0 0.705706 5.710458 10.944435 23 6 0 1.886743 5.156835 10.440909 24 6 0 2.159080 5.225053 9.072425 25 6 0 1.257298 5.835974 8.221102 26 6 0 0.181198 9.636755 2.802572 27 6 0 1.215623 9.197567 1.983108 28 6 0 1.303575 9.659253 0.682829 29 6 0 0.394436 10.553035 0.148337 30 6 0 -0.638784 11.002667 0.958326 31 6 0 -0.723225 10.538859 2.255422 32 1 0 4.028637 12.277096 5.059652 33 1 0 0.081397 12.794391 3.887267 34 1 0 1.035046 7.887696 5.321170 35 1 0 -2.084297 8.956782 4.115800 36 1 0 -2.728256 7.215758 8.969669 37 1 0 -1.085759 6.764781 10.490633 38 1 0 0.501018 5.664368 12.004120 39 1 0 3.072639 4.797748 8.685255 40 1 0 1.460757 5.884256 7.161746 41 1 0 1.945479 8.504557 2.369597 42 1 0 0.500675 10.889584 -0.871970 43 1 0 -1.373826 11.707996 0.599937 44 1 0 -0.910511 10.826677 5.195705 45 1 0 0.187962 9.910932 6.236566 46 1 0 -0.383995 6.452764 3.711913 47 1 0 -2.151529 6.493605 3.618079 48 1 0 -1.181203 7.376837 2.433268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829081 0.000000 3 F 8.625004 5.410432 0.000000 4 O 4.656849 4.216297 4.776672 0.000000 5 N 5.378804 3.434942 5.616182 3.003071 0.000000 6 N 6.179247 4.712080 5.779358 3.122541 1.348209 7 N 7.490969 4.551505 5.739486 4.791097 2.185591 8 N 2.551755 5.222770 7.406994 2.813232 4.511610 9 N 9.329701 12.578290 13.263009 9.037319 10.424290 10 C 7.348642 5.181656 5.817917 4.227504 2.074583 11 C 6.310997 3.328009 5.588896 4.112495 1.344604 12 C 3.966650 2.912362 5.886402 2.415820 1.439876 13 C 3.993766 2.859989 4.866710 1.402351 2.492777 14 C 2.842494 3.063291 5.791090 2.435926 3.824628 15 C 3.753245 3.991300 5.470956 2.900248 5.032948 16 C 1.733293 4.198896 7.108840 2.963857 4.295422 17 C 1.713126 6.228002 9.483277 5.008886 5.941148 18 C 2.539031 6.266517 8.776989 4.119178 5.452597 19 C 8.173694 11.466183 12.351981 8.007625 9.417437 20 C 3.976255 7.542338 9.512578 4.796847 6.225619 21 C 4.691147 8.609359 10.869280 6.120296 7.218726 22 C 6.062009 9.830018 11.688134 7.001323 8.158439 23 C 6.750513 10.111394 11.294020 6.797996 8.233712 24 C 6.282121 9.224403 9.995171 5.635789 7.377945 25 C 4.969771 7.914216 9.033635 4.504000 6.329343 26 C 5.198336 2.365994 3.613904 2.345140 2.879576 27 C 6.351738 3.615600 2.342618 2.632899 3.659288 28 C 7.499929 4.069114 1.341349 4.014318 4.607533 29 C 7.729734 3.612056 2.345132 4.923592 4.944965 30 C 6.817929 2.344418 3.600646 4.775942 4.393525 31 C 5.516389 1.357507 4.053282 3.665506 3.359998 32 H 8.261082 6.232192 6.229424 4.908821 3.112520 33 H 6.238704 2.677961 5.791924 4.642686 2.127133 34 H 4.172388 4.758486 5.715111 0.970468 3.405154 35 H 2.838190 2.351689 6.086712 3.346844 4.021722 36 H 2.445659 7.117582 10.556639 6.066780 6.843575 37 H 4.413758 8.606480 11.378528 6.623418 7.436120 38 H 6.758144 10.679585 12.733505 8.021983 9.000594 39 H 7.104841 9.676335 9.854777 5.813070 7.718843 40 H 4.908872 7.316143 8.025717 3.644962 5.824936 41 H 6.506693 4.498666 2.585754 2.238045 3.911988 42 H 8.753598 4.499093 2.583111 5.962552 5.904930 43 H 7.248958 2.555797 4.497688 5.740231 5.050121 44 H 3.702377 2.318731 6.393022 3.345340 2.052953 45 H 3.616395 3.891722 6.706951 2.579131 2.052930 46 H 4.228217 4.803660 5.417885 2.552693 5.201494 47 H 3.541147 4.577943 6.408557 3.896053 5.934569 48 H 4.646239 3.727226 4.683929 3.257787 5.184091 6 7 8 9 10 6 N 0.000000 7 N 2.260892 0.000000 8 N 4.822413 6.672080 0.000000 9 N 9.773383 11.989288 7.608861 0.000000 10 C 1.318526 1.356297 6.124545 10.821495 0.000000 11 C 2.202711 1.316014 5.755358 11.718490 2.080451 12 C 2.434902 3.585358 3.287474 9.919622 3.462243 13 C 3.212625 4.412423 2.960518 9.977619 4.228649 14 C 4.648254 5.820817 2.465671 10.013753 5.718325 15 C 5.700042 6.886224 3.136601 10.290200 6.731168 16 C 4.954245 6.458877 1.300604 8.866873 6.173875 17 C 6.426339 8.089237 2.300858 7.743880 7.684741 18 C 5.701522 7.599852 1.376120 6.844971 7.008466 19 C 8.845039 11.070702 6.467126 1.158867 9.948443 20 C 6.175037 8.263949 2.455389 5.378911 7.470337 21 C 7.143092 9.194722 3.725383 4.819617 8.395250 22 C 7.890878 10.021665 4.864665 3.500806 9.095989 23 C 7.788649 10.009642 5.071725 2.586678 8.964400 24 C 6.908317 9.160114 4.231000 3.503763 8.100977 25 C 6.047884 8.253892 2.852550 4.823024 7.313193 26 C 3.666688 4.168510 4.417994 11.335181 4.292096 27 C 4.046952 4.522003 5.181523 11.559972 4.496371 28 C 5.021868 4.951597 6.523580 12.887430 5.169340 29 C 5.617360 5.085152 7.186251 13.940728 5.637038 30 C 5.345951 4.762609 6.661578 13.763193 5.468626 31 C 4.422222 4.293345 5.338258 12.521772 4.818343 32 H 2.093362 2.143891 6.849350 10.830926 1.077111 33 H 3.225294 2.145101 6.092638 12.481315 3.138543 34 H 3.441179 5.353395 2.001061 8.161751 4.678462 35 H 5.075270 5.883976 3.315424 10.918079 6.020531 36 H 7.312448 8.950473 3.339673 7.700194 8.550515 37 H 7.507390 9.423901 4.067268 5.621163 8.739637 38 H 8.739396 10.821858 5.822286 3.478930 9.910459 39 H 7.118675 9.376233 4.866745 3.484938 8.244898 40 H 5.548826 7.730680 2.497076 5.636261 6.806134 41 H 3.979535 4.870714 4.937483 10.789139 4.540053 42 H 6.530796 5.772602 8.255027 14.950421 6.406845 43 H 6.101666 5.247180 7.413232 14.648383 6.134203 44 H 3.278208 3.907051 3.767489 10.646635 4.105195 45 H 2.596549 4.192450 2.685312 8.939472 3.798378 46 H 5.619705 7.053530 2.930207 9.537915 6.699495 47 H 6.658083 7.845085 3.443726 10.479584 7.723106 48 H 5.901778 6.797167 4.136764 11.234253 6.777469 11 12 13 14 15 11 C 0.000000 12 C 2.507493 0.000000 13 C 3.426940 1.547503 0.000000 14 C 4.698551 2.530397 1.561129 0.000000 15 C 5.861104 3.896547 2.548969 1.529006 0.000000 16 C 5.369039 2.891659 2.505610 1.499202 2.477742 17 C 7.061207 4.642956 4.775906 3.903956 4.685740 18 C 6.700552 4.260876 4.244030 3.657668 4.329553 19 C 10.726416 8.843485 8.896622 8.886682 9.195263 20 C 7.537186 5.240656 5.257458 4.914582 5.441776 21 C 8.495659 6.283428 6.501589 6.128405 6.734156 22 C 9.452849 7.360940 7.564904 7.319999 7.836867 23 C 9.557496 7.552613 7.597663 7.512107 7.872122 24 C 8.716418 6.711522 6.566832 6.564446 6.804961 25 C 7.673475 5.513214 5.313550 5.206446 5.503906 26 C 3.272108 2.526763 1.516911 2.515673 3.005898 27 C 3.979681 3.630198 2.524335 3.557449 3.574423 28 C 4.563799 4.767141 3.792832 4.698191 4.578836 29 C 4.595425 5.104092 4.332911 5.070866 5.084122 30 C 3.987308 4.385669 3.832032 4.403618 4.703263 31 C 3.276389 3.084967 2.547518 3.130451 3.707534 32 H 3.119893 4.447628 5.127865 6.640190 7.571823 33 H 1.077384 2.827669 3.677451 4.707321 5.882588 34 H 4.652844 2.617252 1.920180 2.505693 3.040656 35 H 4.650624 2.758514 2.158494 1.090114 2.155236 36 H 7.931887 5.585996 5.826709 4.937435 5.690521 37 H 8.646810 6.439100 6.792912 6.298281 7.021393 38 H 10.263950 8.222217 8.525315 8.251440 8.816782 39 H 9.039240 7.172751 6.907030 7.035367 7.137422 40 H 7.155767 5.029466 4.594330 4.575014 4.723070 41 H 4.471115 3.882941 2.718491 3.785192 3.665332 42 H 5.418768 6.151035 5.412202 6.114643 6.041171 43 H 4.457498 5.044655 4.676066 5.090824 5.453515 44 H 2.653066 1.086915 2.180420 2.667933 4.137288 45 H 3.279073 1.087603 2.157068 2.840149 4.205571 46 H 6.161887 4.167622 2.765955 2.155793 1.088097 47 H 6.755829 4.689157 3.499580 2.165697 1.088619 48 H 5.811347 4.236013 2.803074 2.164681 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.425409 0.000000 18 C 2.222775 1.367128 0.000000 19 C 7.717340 6.598694 5.686109 0.000000 20 C 3.586005 2.530527 1.466151 4.220048 0.000000 21 C 4.711684 3.019422 2.496238 3.709493 1.398137 22 C 5.962645 4.395017 3.763842 2.447144 2.416661 23 C 6.306150 5.195539 4.258304 1.427813 2.792237 24 C 5.521381 4.933849 3.752537 2.448202 2.416610 25 C 4.140991 3.756441 2.478202 3.711444 1.397559 26 C 3.835267 6.192561 5.728594 10.280588 6.745022 27 C 4.832324 7.195249 6.543433 10.566936 7.381754 28 C 6.074867 8.472255 7.887050 11.912201 8.757767 29 C 6.521072 8.908569 8.512577 12.927068 9.528912 30 C 5.824399 8.126213 7.909463 12.702170 9.051467 31 C 4.494983 6.773413 6.558170 11.442454 7.717279 32 H 7.039824 8.459073 7.685558 10.041014 7.979463 33 H 5.485212 7.208793 7.030519 11.452454 8.019824 34 H 2.503649 4.249306 3.238411 7.107527 3.831384 35 H 2.116673 4.255868 4.324773 9.777413 5.690271 36 H 3.480403 1.076056 2.205488 6.594703 2.930949 37 H 4.819563 2.726482 2.720140 4.572628 2.154180 38 H 6.850004 5.056388 4.635803 2.664717 3.396908 39 H 6.159556 5.870830 4.619178 2.667142 3.396641 40 H 3.755856 4.023304 2.673798 4.583905 2.142620 41 H 4.855593 7.116032 6.287209 9.838414 6.944579 42 H 7.578585 9.968322 9.584858 13.950857 10.597862 43 H 6.467111 8.670237 8.595821 13.570302 9.808510 44 H 3.050658 4.666876 4.602598 9.546722 5.747199 45 H 2.621852 3.920366 3.444855 7.860517 4.307029 46 H 2.745751 4.790404 4.148553 8.479576 5.022516 47 H 2.700172 4.528963 4.396954 9.376845 5.560224 48 H 3.427233 5.715105 5.378404 10.156600 6.479553 21 22 23 24 25 21 C 0.000000 22 C 1.381194 0.000000 23 C 2.404696 1.398172 0.000000 24 C 2.780672 2.419160 1.396987 0.000000 25 C 2.407823 2.781465 2.405197 1.382456 0.000000 26 C 8.010461 9.054327 9.017913 7.917460 6.705549 27 C 8.711354 9.629399 9.397463 8.181038 7.086227 28 C 10.088236 11.011402 10.762527 9.527819 8.452524 29 C 10.816248 11.836519 11.716783 10.542329 9.389608 30 C 10.267567 11.381454 11.422409 10.346374 9.112506 31 C 8.909766 10.042622 10.138063 9.111298 7.850411 32 H 8.859811 9.423018 9.178439 8.326397 7.691758 33 H 8.965871 10.018757 10.224567 9.407311 8.281573 34 H 5.161876 6.039035 5.864701 4.735508 3.559293 35 H 6.795799 8.059342 8.379485 7.516660 6.144852 36 H 2.916142 4.237655 5.263262 5.278212 4.283550 37 H 1.081002 2.127647 3.379901 3.861484 3.391662 38 H 2.141451 1.080256 2.149756 3.396617 3.861687 39 H 3.860971 3.396955 2.148863 1.080315 2.142152 40 H 3.384470 3.861223 3.385782 2.138434 1.079797 41 H 8.297472 9.103399 8.738236 7.465164 6.468002 42 H 11.891447 12.903209 12.758010 11.564091 10.430504 43 H 10.972654 12.136867 12.263513 11.238017 9.974247 44 H 6.688023 7.863571 8.214859 7.471916 6.225716 45 H 5.276174 6.330566 6.569916 5.821071 4.656946 46 H 6.378096 7.351724 7.219078 6.058844 4.838085 47 H 6.761572 7.902695 8.040249 7.066856 5.765448 48 H 7.788489 8.875652 8.857936 7.737316 6.466805 26 27 28 29 30 26 C 0.000000 27 C 1.390842 0.000000 28 C 2.398655 1.382612 0.000000 29 C 2.816027 2.424465 1.382412 0.000000 30 C 2.437074 2.783414 2.377692 1.387731 0.000000 31 C 1.389658 2.373258 2.711950 2.385199 1.380110 32 H 5.183493 5.182825 5.782357 6.348294 6.342702 33 H 3.340239 4.224860 4.646637 4.370500 3.508224 34 H 3.183016 3.590407 4.972396 5.854282 5.615973 35 H 2.705438 3.936473 4.874057 4.942965 4.030483 36 H 7.235968 8.264005 9.534047 9.935015 9.104295 37 H 8.304197 9.142909 10.501424 11.113278 10.441472 38 H 10.027493 10.649640 12.032241 12.824586 12.320963 39 H 8.147538 8.229562 9.529042 10.638378 10.582113 40 H 5.892445 6.152756 7.500111 8.492493 8.311956 41 H 2.140567 1.078112 2.142557 3.396468 3.861432 42 H 3.895370 3.394929 2.139103 1.079619 2.158967 43 H 3.399962 3.862728 3.372343 2.159775 1.079916 44 H 2.887011 4.182730 5.160534 5.220508 4.249728 45 H 3.444928 4.433608 5.670267 6.125476 5.453000 46 H 3.359187 3.616833 4.722797 5.487919 5.324356 47 H 3.998257 4.617603 5.529445 5.916082 5.449250 48 H 2.664536 3.043432 3.800997 4.218031 3.951748 31 32 33 34 35 31 C 0.000000 32 H 5.784926 0.000000 33 H 2.897889 4.150035 0.000000 34 H 4.418030 5.319475 5.200114 0.000000 35 H 2.795799 7.020207 4.412448 3.510863 0.000000 36 H 7.755273 9.303815 8.052708 5.284457 5.196720 37 H 9.066080 9.275678 9.017920 5.699307 6.814723 38 H 10.967978 10.217528 10.811873 7.063299 8.930253 39 H 9.418689 8.366575 9.793596 5.001664 8.048073 40 H 7.106836 7.202861 7.770123 2.753674 5.593354 41 H 3.357589 5.080157 4.917398 3.149792 4.415068 42 H 3.376613 7.039591 5.143386 6.903033 5.941014 43 H 2.128565 7.028481 3.755591 6.533559 4.520535 44 H 2.960267 5.149506 2.562770 3.526832 2.457738 45 H 4.132077 4.662042 3.720873 2.376759 3.251340 46 H 4.351163 7.430381 6.361098 2.581165 3.053565 47 H 4.501219 8.586114 6.690167 3.872759 2.513860 48 H 3.199962 7.619243 5.749623 3.675964 2.478451 36 37 38 39 40 36 H 0.000000 37 H 2.283530 0.000000 38 H 4.694987 2.453449 0.000000 39 H 6.291108 4.941749 4.287088 0.000000 40 H 4.752821 4.282705 4.941461 2.469766 0.000000 41 H 8.189368 8.841179 10.147767 7.409350 5.483213 42 H 10.990034 12.191781 13.895919 11.621791 9.513971 43 H 9.595160 11.060932 13.042080 11.528007 9.219986 44 H 5.530437 6.675775 8.660043 8.024365 5.823723 45 H 4.820596 5.442217 7.169099 6.360982 4.323203 46 H 5.807041 6.822088 8.376486 6.278657 3.953183 47 H 5.430804 6.959985 8.834552 7.472893 5.096811 48 H 6.718918 8.081142 9.867300 7.989632 5.618385 41 42 43 44 45 41 H 0.000000 42 H 4.275929 0.000000 43 H 4.940800 2.519933 0.000000 44 H 4.640669 6.229935 4.702390 0.000000 45 H 4.474394 7.182397 6.118840 1.768791 0.000000 46 H 3.382028 6.440496 6.187214 4.648653 4.319714 47 H 4.731608 6.820510 6.074857 4.775411 4.899777 48 H 3.324447 5.108102 4.707138 4.427836 4.770883 46 47 48 46 H 0.000000 47 H 1.770494 0.000000 48 H 1.767593 1.767883 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393422 0.0703520 0.0656438 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.7055374231 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.6657148756 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65150.chk" B after Tr= 0.000019 0.000012 -0.000016 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 2240 260. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 2967 2940. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54787844 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 -0.000000089 0.000000432 -0.000000525 2 9 0.000001009 0.000001038 0.000000235 3 9 0.000001021 0.000000755 0.000000447 4 8 0.000000132 0.000000008 0.000000054 5 7 0.000000600 -0.000000035 0.000000726 6 7 0.000000756 -0.000000565 0.000000941 7 7 0.000001268 -0.000000311 0.000001365 8 7 -0.000000266 -0.000000009 -0.000000632 9 7 -0.000002174 -0.000002226 -0.000000594 10 6 0.000000950 -0.000000357 0.000001094 11 6 0.000001238 0.000000167 0.000000942 12 6 0.000000487 0.000000095 0.000000312 13 6 0.000000285 0.000000331 0.000000090 14 6 0.000000126 0.000000653 -0.000000258 15 6 -0.000000104 0.000000867 -0.000000542 16 6 -0.000000459 0.000000455 -0.000000532 17 6 -0.000000875 0.000000112 -0.000000686 18 6 -0.000000921 -0.000000248 -0.000000259 19 6 -0.000001659 -0.000002092 -0.000000333 20 6 -0.000001022 -0.000000669 -0.000000475 21 6 -0.000001292 -0.000000919 -0.000000481 22 6 -0.000001621 -0.000001299 -0.000000555 23 6 -0.000001645 -0.000001468 -0.000000530 24 6 -0.000001285 -0.000001273 -0.000000528 25 6 -0.000001005 -0.000000860 -0.000000538 26 6 0.000000647 0.000000675 0.000000220 27 6 0.000000696 0.000000551 0.000000297 28 6 0.000001003 0.000000855 0.000000355 29 6 0.000001278 0.000001198 0.000000479 30 6 0.000001290 0.000001242 0.000000455 31 6 0.000000957 0.000001017 0.000000266 32 1 0.000000969 -0.000000850 0.000001416 33 1 0.000001291 0.000000414 0.000000936 34 1 -0.000000135 -0.000000153 -0.000000003 35 1 0.000000343 0.000000873 -0.000000256 36 1 -0.000000802 -0.000000048 -0.000000783 37 1 -0.000001196 -0.000000793 -0.000000627 38 1 -0.000001693 -0.000001538 -0.000000603 39 1 -0.000001358 -0.000001407 -0.000000433 40 1 -0.000000896 -0.000000639 -0.000000503 41 1 0.000000480 0.000000280 0.000000254 42 1 0.000001547 0.000001383 0.000000557 43 1 0.000001533 0.000001511 0.000000465 44 1 0.000000600 0.000000370 0.000000327 45 1 0.000000232 -0.000000154 0.000000350 46 1 -0.000000220 0.000000546 -0.000000574 47 1 -0.000000207 0.000001040 -0.000000837 48 1 0.000000186 0.000001050 -0.000000491 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002226 RMS 0.000000862 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000322 RMS 0.000000048 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= -9.55D-12 DEPred=-3.06D-11 R= 3.12D-01 Trust test= 3.12D-01 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 ITU= -1 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00173 0.00196 0.00310 0.00371 0.00691 Eigenvalues --- 0.00860 0.01142 0.01376 0.01700 0.01776 Eigenvalues --- 0.01839 0.01878 0.01945 0.02113 0.02127 Eigenvalues --- 0.02183 0.02194 0.02222 0.02231 0.02237 Eigenvalues --- 0.02247 0.02257 0.02267 0.02281 0.02296 Eigenvalues --- 0.02310 0.02319 0.02320 0.02335 0.02404 Eigenvalues --- 0.02503 0.02589 0.02658 0.03770 0.04565 Eigenvalues --- 0.04861 0.05001 0.05392 0.05463 0.05590 Eigenvalues --- 0.05706 0.06019 0.06601 0.06758 0.07133 Eigenvalues --- 0.07617 0.08081 0.08322 0.09526 0.12798 Eigenvalues --- 0.15292 0.15551 0.15887 0.15922 0.15996 Eigenvalues --- 0.16001 0.16001 0.16003 0.16006 0.16021 Eigenvalues --- 0.16031 0.16130 0.16233 0.16700 0.17182 Eigenvalues --- 0.19021 0.19625 0.20968 0.22059 0.22245 Eigenvalues --- 0.22712 0.23006 0.23139 0.23777 0.24111 Eigenvalues --- 0.24488 0.24647 0.24897 0.25001 0.25008 Eigenvalues --- 0.25607 0.25786 0.26023 0.26425 0.27438 Eigenvalues --- 0.29720 0.29863 0.30634 0.30965 0.32535 Eigenvalues --- 0.33769 0.34294 0.34803 0.34988 0.35047 Eigenvalues --- 0.35136 0.35329 0.35526 0.35894 0.35955 Eigenvalues --- 0.35992 0.36022 0.36034 0.36084 0.36179 Eigenvalues --- 0.36504 0.36575 0.36637 0.37341 0.38356 Eigenvalues --- 0.39233 0.41306 0.41933 0.42929 0.43212 Eigenvalues --- 0.43499 0.44250 0.46140 0.46472 0.47200 Eigenvalues --- 0.47266 0.47540 0.48007 0.48353 0.48635 Eigenvalues --- 0.48856 0.50051 0.51082 0.52332 0.52822 Eigenvalues --- 0.53079 0.53695 0.54955 0.56202 0.60955 Eigenvalues --- 0.64658 0.68365 1.29424 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 160 159 158 157 156 155 154 153 152 151 RFO step: Lambda=-2.54726176D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.63857 0.36143 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001311 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27545 -0.00000 -0.00000 -0.00000 -0.00000 3.27545 R2 3.23734 -0.00000 -0.00000 -0.00000 -0.00000 3.23734 R3 2.56532 -0.00000 0.00000 -0.00000 -0.00000 2.56532 R4 2.53478 0.00000 -0.00000 0.00000 0.00000 2.53478 R5 2.65006 0.00000 -0.00000 0.00000 0.00000 2.65006 R6 1.83392 0.00000 0.00000 -0.00000 0.00000 1.83392 R7 2.54774 0.00000 -0.00000 0.00000 0.00000 2.54774 R8 2.54093 0.00000 0.00000 -0.00000 0.00000 2.54093 R9 2.72097 0.00000 -0.00000 0.00000 0.00000 2.72097 R10 2.49165 0.00000 0.00000 0.00000 0.00000 2.49165 R11 2.56303 -0.00000 0.00000 -0.00000 -0.00000 2.56303 R12 2.48691 -0.00000 -0.00000 0.00000 -0.00000 2.48691 R13 2.45779 0.00000 -0.00000 -0.00000 -0.00000 2.45779 R14 2.60049 0.00000 0.00000 0.00000 0.00000 2.60049 R15 2.18994 -0.00000 0.00000 -0.00000 -0.00000 2.18994 R16 2.03545 -0.00000 -0.00000 -0.00000 -0.00000 2.03545 R17 2.03596 -0.00000 -0.00000 0.00000 -0.00000 2.03596 R18 2.92436 -0.00000 0.00000 -0.00000 0.00000 2.92436 R19 2.05397 0.00000 -0.00000 0.00000 0.00000 2.05397 R20 2.05527 0.00000 -0.00000 0.00000 0.00000 2.05527 R21 2.95011 -0.00000 -0.00000 0.00000 -0.00000 2.95011 R22 2.86655 0.00000 0.00000 -0.00000 0.00000 2.86655 R23 2.88940 -0.00000 0.00000 -0.00000 0.00000 2.88940 R24 2.83308 -0.00000 0.00000 -0.00000 -0.00000 2.83308 R25 2.06002 -0.00000 0.00000 -0.00000 -0.00000 2.06002 R26 2.05621 0.00000 0.00000 0.00000 0.00000 2.05621 R27 2.05719 -0.00000 -0.00000 -0.00000 -0.00000 2.05719 R28 2.05700 0.00000 -0.00000 0.00000 -0.00000 2.05700 R29 2.58350 0.00000 0.00000 0.00000 0.00000 2.58350 R30 2.03345 -0.00000 -0.00000 -0.00000 -0.00000 2.03345 R31 2.77062 0.00000 0.00000 0.00000 0.00000 2.77062 R32 2.69818 0.00000 0.00000 0.00000 0.00000 2.69818 R33 2.64210 0.00000 0.00000 0.00000 0.00000 2.64210 R34 2.64100 0.00000 0.00000 0.00000 0.00000 2.64100 R35 2.61008 0.00000 -0.00000 0.00000 -0.00000 2.61008 R36 2.04280 -0.00000 -0.00000 0.00000 -0.00000 2.04280 R37 2.64216 0.00000 0.00000 -0.00000 0.00000 2.64216 R38 2.04139 0.00000 0.00000 -0.00000 0.00000 2.04139 R39 2.63992 0.00000 -0.00000 0.00000 0.00000 2.63992 R40 2.61246 0.00000 0.00000 0.00000 0.00000 2.61246 R41 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R42 2.04052 0.00000 -0.00000 0.00000 0.00000 2.04052 R43 2.62831 0.00000 0.00000 0.00000 0.00000 2.62831 R44 2.62607 -0.00000 -0.00000 0.00000 -0.00000 2.62607 R45 2.61276 0.00000 -0.00000 0.00000 0.00000 2.61276 R46 2.03734 0.00000 0.00000 0.00000 0.00000 2.03734 R47 2.61238 0.00000 0.00000 -0.00000 0.00000 2.61238 R48 2.62243 -0.00000 -0.00000 0.00000 -0.00000 2.62243 R49 2.04018 0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60803 -0.00000 0.00000 -0.00000 -0.00000 2.60803 R51 2.04075 -0.00000 -0.00000 -0.00000 -0.00000 2.04074 A1 1.56128 0.00000 -0.00000 0.00000 0.00000 1.56128 A2 1.86094 0.00000 -0.00000 -0.00000 -0.00000 1.86094 A3 1.91584 -0.00000 0.00000 -0.00000 -0.00000 1.91584 A4 2.12337 -0.00000 0.00000 -0.00000 -0.00000 2.12337 A5 2.24138 0.00000 -0.00000 0.00000 0.00000 2.24138 A6 1.78269 -0.00000 0.00000 -0.00000 -0.00000 1.78269 A7 1.78443 0.00000 -0.00000 0.00000 0.00000 1.78443 A8 1.95915 -0.00000 0.00000 0.00000 0.00000 1.95915 A9 2.01394 0.00000 -0.00000 0.00000 0.00000 2.01394 A10 2.12032 -0.00000 0.00000 -0.00000 -0.00000 2.12032 A11 2.14890 0.00000 -0.00000 0.00000 0.00000 2.14890 A12 1.92785 0.00000 -0.00000 0.00000 0.00000 1.92785 A13 2.13772 -0.00000 -0.00000 0.00000 -0.00000 2.13772 A14 2.21756 0.00000 0.00000 -0.00000 0.00000 2.21756 A15 1.97336 -0.00000 -0.00000 0.00000 -0.00000 1.97336 A16 1.88252 0.00000 -0.00000 -0.00000 -0.00000 1.88252 A17 1.88178 0.00000 0.00000 -0.00000 0.00000 1.88178 A18 1.92858 0.00000 0.00000 -0.00000 -0.00000 1.92858 A19 1.89594 0.00000 0.00000 0.00000 0.00000 1.89594 A20 1.90001 -0.00000 -0.00000 0.00000 0.00000 1.90001 A21 1.91750 -0.00000 0.00000 -0.00000 -0.00000 1.91750 A22 1.92777 -0.00000 0.00000 -0.00000 0.00000 1.92777 A23 1.86460 0.00000 0.00000 -0.00000 -0.00000 1.86460 A24 1.90197 0.00000 0.00000 0.00000 0.00000 1.90197 A25 1.93874 -0.00000 -0.00000 0.00000 -0.00000 1.93874 A26 1.91326 -0.00000 -0.00000 0.00000 0.00000 1.91326 A27 1.93988 -0.00000 0.00000 -0.00000 -0.00000 1.93988 A28 1.91813 0.00000 0.00000 0.00000 0.00000 1.91813 A29 1.87935 0.00000 -0.00000 0.00000 -0.00000 1.87935 A30 1.91655 -0.00000 -0.00000 -0.00000 -0.00000 1.91655 A31 1.91307 0.00000 -0.00000 0.00000 -0.00000 1.91307 A32 1.89601 -0.00000 -0.00000 0.00000 -0.00000 1.89601 A33 1.91589 0.00000 -0.00000 0.00000 -0.00000 1.91589 A34 1.92905 -0.00000 0.00000 -0.00000 0.00000 1.92905 A35 1.92775 0.00000 -0.00000 0.00000 0.00000 1.92775 A36 1.89987 -0.00000 0.00000 -0.00000 -0.00000 1.89987 A37 1.89543 -0.00000 0.00000 -0.00000 0.00000 1.89543 A38 1.89522 -0.00000 -0.00000 0.00000 -0.00000 1.89522 A39 1.98525 -0.00000 -0.00000 -0.00000 -0.00000 1.98525 A40 2.14614 0.00000 -0.00000 0.00000 -0.00000 2.14614 A41 2.15178 -0.00000 0.00000 -0.00000 0.00000 2.15178 A42 1.92914 -0.00000 0.00000 -0.00000 0.00000 1.92914 A43 2.10859 0.00000 -0.00000 0.00000 -0.00000 2.10859 A44 2.24521 -0.00000 0.00000 -0.00000 0.00000 2.24521 A45 1.98990 -0.00000 -0.00000 -0.00000 -0.00000 1.98990 A46 2.08527 -0.00000 -0.00000 -0.00000 -0.00000 2.08527 A47 2.20796 0.00000 0.00000 0.00000 0.00000 2.20796 A48 2.11620 0.00000 0.00000 0.00000 0.00000 2.11620 A49 2.09149 -0.00000 0.00000 -0.00000 0.00000 2.09149 A50 2.07549 0.00000 -0.00000 -0.00000 -0.00000 2.07549 A51 2.10841 0.00000 0.00000 -0.00000 0.00000 2.10841 A52 2.09659 -0.00000 0.00000 -0.00000 0.00000 2.09659 A53 2.07805 0.00000 -0.00000 0.00000 -0.00000 2.07805 A54 2.09106 0.00000 0.00000 0.00000 0.00000 2.09106 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0.00534 D116 3.13996 -0.00000 0.00000 -0.00000 -0.00000 3.13996 D117 -0.00564 -0.00000 -0.00000 0.00000 0.00000 -0.00564 D118 3.13151 -0.00000 0.00000 -0.00000 -0.00000 3.13151 D119 -3.14016 -0.00000 -0.00000 0.00000 -0.00000 -3.14016 D120 -0.00302 -0.00000 0.00000 -0.00000 -0.00000 -0.00302 D121 3.11986 0.00000 0.00000 -0.00000 0.00000 3.11986 D122 0.00151 0.00000 0.00000 -0.00000 0.00000 0.00151 D123 -0.01739 0.00000 0.00000 0.00000 0.00000 -0.01739 D124 -3.13574 0.00000 -0.00000 0.00000 0.00000 -3.13574 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000083 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-7.743841D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901161 8.086269 6.690731 2 9 0 -1.728361 11.014394 3.034136 3 9 0 2.309216 9.219926 -0.088464 4 8 0 1.183018 8.321551 4.465786 5 7 0 1.082120 11.276525 4.991509 6 7 0 2.353317 11.065647 5.388061 7 7 0 2.189138 12.999822 4.228904 8 7 0 -0.473194 7.322547 6.508634 9 7 0 3.562772 4.013025 12.045132 10 6 0 2.973070 12.125766 4.907887 11 6 0 1.006488 12.426889 4.299480 12 6 0 0.044198 10.308587 5.234527 13 6 0 0.064048 9.132850 4.228537 14 6 0 -1.251574 8.307426 4.386447 15 6 0 -1.243555 7.077590 3.477987 16 6 0 -1.419513 7.883126 5.814513 17 6 0 -2.169800 7.365881 8.062210 18 6 0 -0.873576 7.026027 7.791396 19 6 0 2.812872 4.525998 11.325771 20 6 0 0.072002 6.389154 8.713282 21 6 0 -0.186762 6.321698 10.085608 22 6 0 0.705696 5.710440 10.944433 23 6 0 1.886745 5.156840 10.440910 24 6 0 2.159092 5.225079 9.072429 25 6 0 1.257308 5.835997 8.221106 26 6 0 0.181197 9.636754 2.802572 27 6 0 1.215620 9.197563 1.983107 28 6 0 1.303571 9.659249 0.682827 29 6 0 0.394434 10.553034 0.148336 30 6 0 -0.638784 11.002669 0.958327 31 6 0 -0.723224 10.538861 2.255423 32 1 0 4.028646 12.277085 5.059645 33 1 0 0.081404 12.794392 3.887269 34 1 0 1.035044 7.887694 5.321169 35 1 0 -2.084298 8.956787 4.115803 36 1 0 -2.728261 7.215752 8.969668 37 1 0 -1.085781 6.764741 10.490630 38 1 0 0.500999 5.664333 12.004115 39 1 0 3.072661 4.797792 8.685262 40 1 0 1.460776 5.884296 7.161752 41 1 0 1.945474 8.504551 2.369595 42 1 0 0.500673 10.889583 -0.871970 43 1 0 -1.373824 11.708000 0.599939 44 1 0 -0.910506 10.826679 5.195707 45 1 0 0.187967 9.910931 6.236565 46 1 0 -0.384003 6.452765 3.711911 47 1 0 -2.151537 6.493610 3.618082 48 1 0 -1.181211 7.376841 2.433269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829086 0.000000 3 F 8.625004 5.410432 0.000000 4 O 4.656851 4.216297 4.776672 0.000000 5 N 5.378812 3.434942 5.616182 3.003072 0.000000 6 N 6.179255 4.712079 5.779357 3.122540 1.348209 7 N 7.490978 4.551504 5.739486 4.791097 2.185591 8 N 2.551755 5.222769 7.406994 2.813232 4.511608 9 N 9.329702 12.578287 13.263008 9.037317 10.424282 10 C 7.348650 5.181654 5.817915 4.227504 2.074583 11 C 6.311005 3.328008 5.588897 4.112496 1.344604 12 C 3.966657 2.912362 5.886402 2.415820 1.439877 13 C 3.993769 2.859989 4.866710 1.402351 2.492777 14 C 2.842494 3.063291 5.791090 2.435926 3.824628 15 C 3.753241 3.991299 5.470956 2.900248 5.032948 16 C 1.733293 4.198896 7.108840 2.963858 4.295423 17 C 1.713126 6.228005 9.483278 5.008888 5.941155 18 C 2.539031 6.266518 8.776990 4.119179 5.452600 19 C 8.173695 11.466181 12.351979 8.007624 9.417430 20 C 3.976256 7.542338 9.512578 4.796847 6.225619 21 C 4.691147 8.609367 10.869286 6.120303 7.218741 22 C 6.062009 9.830024 11.688139 7.001329 8.158450 23 C 6.750514 10.111392 11.294020 6.797995 8.233708 24 C 6.282122 9.224394 9.995164 5.635780 7.377925 25 C 4.969772 7.914208 9.033629 4.503990 6.329323 26 C 5.198338 2.365994 3.613904 2.345140 2.879575 27 C 6.351739 3.615600 2.342618 2.632899 3.659288 28 C 7.499930 4.069114 1.341349 4.014318 4.607533 29 C 7.729735 3.612056 2.345132 4.923592 4.944964 30 C 6.817932 2.344418 3.600646 4.775942 4.393525 31 C 5.516392 1.357507 4.053282 3.665506 3.359997 32 H 8.261090 6.232191 6.229422 4.908821 3.112520 33 H 6.238711 2.677961 5.791926 4.642687 2.127133 34 H 4.172390 4.758485 5.715111 0.970468 3.405153 35 H 2.838190 2.351689 6.086713 3.346844 4.021721 36 H 2.445658 7.117585 10.556640 6.066782 6.843582 37 H 4.413759 8.606495 11.378540 6.623432 7.436149 38 H 6.758144 10.679594 12.733514 8.021992 9.000614 39 H 7.104842 9.676321 9.854765 5.813054 7.718811 40 H 4.908873 7.316128 8.025704 3.644941 5.824901 41 H 6.506693 4.498666 2.585754 2.238045 3.911988 42 H 8.753599 4.499093 2.583111 5.962552 5.904929 43 H 7.248961 2.555797 4.497688 5.740231 5.050120 44 H 3.702385 2.318731 6.393022 3.345340 2.052953 45 H 3.616403 3.891722 6.706951 2.579131 2.052930 46 H 4.228213 4.803659 5.417883 2.552693 5.201494 47 H 3.541140 4.577943 6.408557 3.896053 5.934569 48 H 4.646235 3.727226 4.683928 3.257788 5.184091 6 7 8 9 10 6 N 0.000000 7 N 2.260892 0.000000 8 N 4.822411 6.672078 0.000000 9 N 9.773375 11.989279 7.608861 0.000000 10 C 1.318526 1.356297 6.124543 10.821486 0.000000 11 C 2.202711 1.316014 5.755356 11.718482 2.080451 12 C 2.434902 3.585358 3.287472 9.919617 3.462243 13 C 3.212624 4.412423 2.960517 9.977616 4.228649 14 C 4.648254 5.820817 2.465672 10.013753 5.718325 15 C 5.700041 6.886224 3.136603 10.290204 6.731167 16 C 4.954246 6.458878 1.300604 8.866874 6.173876 17 C 6.426347 8.089244 2.300858 7.743881 7.684749 18 C 5.701525 7.599855 1.376120 6.844971 7.008469 19 C 8.845033 11.070694 6.467127 1.158867 9.948435 20 C 6.175038 8.263949 2.455389 5.378911 7.470338 21 C 7.143109 9.194739 3.725385 4.819617 8.395269 22 C 7.890892 10.021678 4.864667 3.500806 9.096003 23 C 7.788644 10.009637 5.071726 2.586678 8.964395 24 C 6.908294 9.160091 4.230999 3.503763 8.100953 25 C 6.047861 8.253870 2.852548 4.823024 7.313169 26 C 3.666687 4.168510 4.417994 11.335179 4.292095 27 C 4.046950 4.522003 5.181522 11.559970 4.496370 28 C 5.021867 4.951597 6.523580 12.887428 5.169338 29 C 5.617358 5.085151 7.186251 13.940725 5.637036 30 C 5.345949 4.762608 6.661577 13.763191 5.468625 31 C 4.422220 4.293344 5.338257 12.521769 4.818342 32 H 2.093362 2.143891 6.849349 10.830917 1.077111 33 H 3.225294 2.145101 6.092636 12.481308 3.138543 34 H 3.441178 5.353394 2.001061 8.161749 4.678461 35 H 5.075269 5.883976 3.315424 10.918079 6.020530 36 H 7.312457 8.950481 3.339673 7.700197 8.550524 37 H 7.507423 9.423934 4.067272 5.621162 8.739672 38 H 8.739419 10.821882 5.822288 3.478930 9.910484 39 H 7.118638 9.376195 4.866743 3.484938 8.244858 40 H 5.548785 7.730642 2.497073 5.636261 6.806092 41 H 3.979534 4.870714 4.937483 10.789137 4.540052 42 H 6.530794 5.772602 8.255027 14.950418 6.406843 43 H 6.101664 5.247178 7.413231 14.648380 6.134201 44 H 3.278208 3.907051 3.767487 10.646629 4.105195 45 H 2.596550 4.192450 2.685309 8.939466 3.798378 46 H 5.619704 7.053530 2.930210 9.537920 6.699495 47 H 6.658082 7.845085 3.443728 10.479590 7.723106 48 H 5.901778 6.797167 4.136766 11.234258 6.777468 11 12 13 14 15 11 C 0.000000 12 C 2.507493 0.000000 13 C 3.426940 1.547503 0.000000 14 C 4.698552 2.530397 1.561129 0.000000 15 C 5.861104 3.896547 2.548969 1.529006 0.000000 16 C 5.369040 2.891660 2.505610 1.499202 2.477742 17 C 7.061214 4.642962 4.775908 3.903956 4.685738 18 C 6.700554 4.260878 4.244031 3.657668 4.329554 19 C 10.726410 8.843480 8.896620 8.886683 9.195267 20 C 7.537185 5.240655 5.257458 4.914583 5.441778 21 C 8.495674 6.283440 6.501597 6.128407 6.734155 22 C 9.452860 7.360948 7.564909 7.320001 7.836867 23 C 9.557491 7.552609 7.597661 7.512108 7.872125 24 C 8.716398 6.711507 6.566823 6.564444 6.804968 25 C 7.673455 5.513198 5.313541 5.206444 5.503912 26 C 3.272108 2.526763 1.516911 2.515672 3.005898 27 C 3.979682 3.630198 2.524335 3.557448 3.574422 28 C 4.563799 4.767141 3.792832 4.698191 4.578835 29 C 4.595426 5.104092 4.332911 5.070866 5.084121 30 C 3.987308 4.385669 3.832032 4.403618 4.703262 31 C 3.276388 3.084967 2.547518 3.130451 3.707534 32 H 3.119893 4.447628 5.127864 6.640190 7.571822 33 H 1.077384 2.827669 3.677452 4.707321 5.882589 34 H 4.652844 2.617251 1.920180 2.505694 3.040657 35 H 4.650623 2.758514 2.158494 1.090114 2.155236 36 H 7.931894 5.586003 5.826711 4.937435 5.690518 37 H 8.646840 6.439123 6.792926 6.298286 7.021390 38 H 10.263970 8.222231 8.525323 8.251443 8.816781 39 H 9.039208 7.172728 6.907016 7.035364 7.137430 40 H 7.155732 5.029438 4.594312 4.575010 4.723080 41 H 4.471117 3.882942 2.718491 3.785191 3.665332 42 H 5.418768 6.151035 5.412202 6.114643 6.041171 43 H 4.457498 5.044655 4.676066 5.090824 5.453515 44 H 2.653066 1.086915 2.180420 2.667933 4.137288 45 H 3.279073 1.087603 2.157068 2.840149 4.205571 46 H 6.161887 4.167622 2.765955 2.155793 1.088097 47 H 6.755829 4.689157 3.499580 2.165697 1.088619 48 H 5.811347 4.236013 2.803075 2.164681 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.425409 0.000000 18 C 2.222775 1.367128 0.000000 19 C 7.717341 6.598696 5.686110 0.000000 20 C 3.586005 2.530527 1.466151 4.220049 0.000000 21 C 4.711686 3.019421 2.496238 3.709494 1.398137 22 C 5.962646 4.395017 3.763843 2.447144 2.416662 23 C 6.306150 5.195541 4.258305 1.427813 2.792237 24 C 5.521381 4.933851 3.752537 2.448202 2.416610 25 C 4.140990 3.756444 2.478203 3.711444 1.397559 26 C 3.835267 6.192563 5.728595 10.280586 6.745022 27 C 4.832324 7.195250 6.543434 10.566935 7.381754 28 C 6.074867 8.472256 7.887051 11.912200 8.757768 29 C 6.521072 8.908571 8.512578 12.927066 9.528912 30 C 5.824399 8.126215 7.909464 12.702168 9.051467 31 C 4.494983 6.773415 6.558171 11.442452 7.717280 32 H 7.039826 8.459081 7.685561 10.041006 7.979463 33 H 5.485213 7.208799 7.030521 11.452448 8.019823 34 H 2.503649 4.249308 3.238413 7.107525 3.831384 35 H 2.116673 4.255869 4.324773 9.777413 5.690271 36 H 3.480403 1.076056 2.205488 6.594706 2.930950 37 H 4.819567 2.726479 2.720141 4.572628 2.154180 38 H 6.850006 5.056387 4.635803 2.664717 3.396908 39 H 6.159555 5.870833 4.619179 2.667143 3.396641 40 H 3.755854 4.023307 2.673798 4.583905 2.142620 41 H 4.855592 7.116033 6.287210 9.838412 6.944579 42 H 7.578586 9.968323 9.584859 13.950855 10.597862 43 H 6.467111 8.670239 8.595822 13.570300 9.808510 44 H 3.050658 4.666882 4.602599 9.546717 5.747199 45 H 2.621853 3.920373 3.444857 7.860512 4.307028 46 H 2.745751 4.790402 4.148554 8.479581 5.022519 47 H 2.700171 4.528958 4.396954 9.376850 5.560225 48 H 3.427233 5.715103 5.378404 10.156603 6.479555 21 22 23 24 25 21 C 0.000000 22 C 1.381194 0.000000 23 C 2.404696 1.398172 0.000000 24 C 2.780672 2.419160 1.396987 0.000000 25 C 2.407823 2.781465 2.405198 1.382456 0.000000 26 C 8.010468 9.054332 9.017911 7.917452 6.705541 27 C 8.711361 9.629404 9.397462 8.181030 7.086219 28 C 10.088242 11.011407 10.762526 9.527811 8.452517 29 C 10.816255 11.836524 11.716782 10.542322 9.389601 30 C 10.267574 11.381459 11.422407 10.346366 9.112498 31 C 8.909773 10.042627 10.138062 9.111290 7.850402 32 H 8.859831 9.423033 9.178434 8.326371 7.691734 33 H 8.965885 10.018766 10.224562 9.407293 8.281555 34 H 5.161883 6.039040 5.864700 4.735499 3.559283 35 H 6.795801 8.059344 8.379485 7.516658 6.144850 36 H 2.916140 4.237655 5.263265 5.278216 4.283554 37 H 1.081002 2.127646 3.379901 3.861484 3.391662 38 H 2.141451 1.080256 2.149756 3.396617 3.861687 39 H 3.860971 3.396955 2.148863 1.080315 2.142152 40 H 3.384470 3.861223 3.385782 2.138433 1.079798 41 H 8.297479 9.103404 8.738235 7.465156 6.467994 42 H 11.891453 12.903214 12.758009 11.564083 10.430497 43 H 10.972661 12.136872 12.263511 11.238009 9.974240 44 H 6.688034 7.863578 8.214855 7.471903 6.225702 45 H 5.276187 6.330575 6.569912 5.821054 4.656928 46 H 6.378095 7.351725 7.219082 6.058852 4.838093 47 H 6.761568 7.902693 8.040253 7.066866 5.765459 48 H 7.788489 8.875653 8.857939 7.737322 6.466811 26 27 28 29 30 26 C 0.000000 27 C 1.390843 0.000000 28 C 2.398656 1.382612 0.000000 29 C 2.816027 2.424465 1.382412 0.000000 30 C 2.437074 2.783414 2.377692 1.387731 0.000000 31 C 1.389658 2.373258 2.711950 2.385199 1.380110 32 H 5.183492 5.182823 5.782355 6.348291 6.342700 33 H 3.340240 4.224862 4.646639 4.370502 3.508225 34 H 3.183016 3.590407 4.972397 5.854282 5.615973 35 H 2.705438 3.936473 4.874057 4.942965 4.030483 36 H 7.235970 8.264006 9.534048 9.935017 9.104297 37 H 8.304211 9.142922 10.501436 11.113291 10.441485 38 H 10.027502 10.649648 12.032250 12.824595 12.320972 39 H 8.147524 8.229549 9.529029 10.638365 10.582100 40 H 5.892428 6.152740 7.500097 8.492479 8.311941 41 H 2.140567 1.078112 2.142557 3.396468 3.861432 42 H 3.895370 3.394929 2.139103 1.079619 2.158967 43 H 3.399962 3.862728 3.372343 2.159775 1.079916 44 H 2.887011 4.182730 5.160534 5.220508 4.249728 45 H 3.444928 4.433608 5.670267 6.125476 5.453000 46 H 3.359186 3.616832 4.722795 5.487917 5.324355 47 H 3.998257 4.617602 5.529445 5.916082 5.449250 48 H 2.664535 3.043432 3.800997 4.218030 3.951747 31 32 33 34 35 31 C 0.000000 32 H 5.784925 0.000000 33 H 2.897890 4.150035 0.000000 34 H 4.418030 5.319474 5.200113 0.000000 35 H 2.795799 7.020206 4.412448 3.510863 0.000000 36 H 7.755276 9.303825 8.052714 5.284459 5.196719 37 H 9.066094 9.275715 9.017947 5.699319 6.814728 38 H 10.967987 10.217556 10.811891 7.063307 8.930256 39 H 9.418676 8.366531 9.793567 5.001650 8.048069 40 H 7.106821 7.202817 7.770092 2.753652 5.593350 41 H 3.357589 5.080156 4.917400 3.149792 4.415068 42 H 3.376613 7.039589 5.143388 6.903033 5.941014 43 H 2.128565 7.028478 3.755592 6.533559 4.520535 44 H 2.960267 5.149506 2.562770 3.526831 2.457738 45 H 4.132077 4.662043 3.720873 2.376758 3.251340 46 H 4.351162 7.430381 6.361099 2.581167 3.053565 47 H 4.501219 8.586114 6.690167 3.872760 2.513860 48 H 3.199962 7.619243 5.749624 3.675966 2.478451 36 37 38 39 40 36 H 0.000000 37 H 2.283523 0.000000 38 H 4.694986 2.453448 0.000000 39 H 6.291114 4.941749 4.287088 0.000000 40 H 4.752827 4.282705 4.941461 2.469766 0.000000 41 H 8.189369 8.841191 10.147775 7.409337 5.483197 42 H 10.990035 12.191793 13.895927 11.621778 9.513957 43 H 9.595162 11.060946 13.042089 11.527994 9.219971 44 H 5.530443 6.675797 8.660057 8.024344 5.823699 45 H 4.820604 5.442243 7.169115 6.360956 4.323171 46 H 5.807039 6.822085 8.376485 6.278668 3.953197 47 H 5.430798 6.959976 8.834546 7.472908 5.096829 48 H 6.718915 8.081140 9.867300 7.989639 5.618393 41 42 43 44 45 41 H 0.000000 42 H 4.275929 0.000000 43 H 4.940800 2.519933 0.000000 44 H 4.640669 6.229935 4.702390 0.000000 45 H 4.474394 7.182397 6.118840 1.768792 0.000000 46 H 3.382027 6.440494 6.187213 4.648653 4.319715 47 H 4.731607 6.820510 6.074857 4.775411 4.899777 48 H 3.324447 5.108101 4.707137 4.427836 4.770883 46 47 48 46 H 0.000000 47 H 1.770494 0.000000 48 H 1.767593 1.767883 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393420 0.0703520 0.0656438 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.7055052098 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.6656826624 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65150.chk" B after Tr= -0.000009 -0.000004 0.000006 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 1.81D-15 for 3439 3359. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2729 376. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54787844 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 -0.000000446 0.000000589 -0.000000626 2 9 0.000000958 0.000001061 0.000000266 3 9 0.000001003 0.000000768 0.000000462 4 8 0.000000082 -0.000000024 0.000000117 5 7 0.000000776 -0.000000031 0.000000756 6 7 0.000000650 -0.000000466 0.000000867 7 7 0.000001274 -0.000000103 0.000001247 8 7 -0.000000533 -0.000000089 -0.000000168 9 7 -0.000002023 -0.000002341 -0.000000450 10 6 0.000000991 -0.000000642 0.000001271 11 6 0.000001033 0.000000012 0.000000971 12 6 0.000000500 0.000000119 0.000000370 13 6 0.000000353 0.000000417 0.000000119 14 6 0.000000139 0.000000642 -0.000000337 15 6 -0.000000048 0.000000812 -0.000000567 16 6 -0.000000117 0.000000290 -0.000000313 17 6 -0.000000495 -0.000000013 -0.000000641 18 6 -0.000000587 -0.000000238 -0.000000672 19 6 -0.000002072 -0.000001804 -0.000000716 20 6 -0.000001032 -0.000000650 -0.000000578 21 6 -0.000001206 -0.000000897 -0.000000667 22 6 -0.000001432 -0.000001354 -0.000000586 23 6 -0.000001553 -0.000001524 -0.000000506 24 6 -0.000001439 -0.000001250 -0.000000456 25 6 -0.000001124 -0.000000865 -0.000000407 26 6 0.000000731 0.000000588 0.000000211 27 6 0.000000683 0.000000572 0.000000287 28 6 0.000000977 0.000000853 0.000000415 29 6 0.000001332 0.000001158 0.000000471 30 6 0.000001291 0.000001260 0.000000395 31 6 0.000000997 0.000000969 0.000000290 32 1 0.000001010 -0.000000813 0.000001408 33 1 0.000001307 0.000000436 0.000000925 34 1 -0.000000143 -0.000000115 -0.000000077 35 1 0.000000288 0.000000909 -0.000000277 36 1 -0.000000874 -0.000000043 -0.000000726 37 1 -0.000001190 -0.000000757 -0.000000605 38 1 -0.000001689 -0.000001496 -0.000000630 39 1 -0.000001447 -0.000001406 -0.000000415 40 1 -0.000000932 -0.000000682 -0.000000358 41 1 0.000000442 0.000000320 0.000000235 42 1 0.000001539 0.000001387 0.000000560 43 1 0.000001508 0.000001526 0.000000457 44 1 0.000000618 0.000000359 0.000000331 45 1 0.000000212 -0.000000117 0.000000245 46 1 -0.000000262 0.000000583 -0.000000577 47 1 -0.000000230 0.000001036 -0.000000831 48 1 0.000000183 0.000001053 -0.000000487 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002341 RMS 0.000000861 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 0.000000045 Search for a local minimum. Step number 161 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 161 DE= 2.09D-11 DEPred=-7.74D-12 R=-2.70D+00 Trust test=-2.70D+00 RLast= 3.79D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 ITU= 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00173 0.00196 0.00310 0.00371 0.00691 Eigenvalues --- 0.00860 0.01142 0.01376 0.01700 0.01776 Eigenvalues --- 0.01839 0.01878 0.01945 0.02113 0.02127 Eigenvalues --- 0.02183 0.02194 0.02222 0.02231 0.02237 Eigenvalues --- 0.02247 0.02257 0.02267 0.02281 0.02296 Eigenvalues --- 0.02310 0.02319 0.02320 0.02335 0.02404 Eigenvalues --- 0.02503 0.02589 0.02658 0.03770 0.04565 Eigenvalues --- 0.04861 0.05001 0.05392 0.05463 0.05590 Eigenvalues --- 0.05706 0.06019 0.06601 0.06758 0.07133 Eigenvalues --- 0.07617 0.08081 0.08322 0.09526 0.12798 Eigenvalues --- 0.15292 0.15551 0.15887 0.15922 0.15996 Eigenvalues --- 0.16001 0.16001 0.16003 0.16006 0.16021 Eigenvalues --- 0.16031 0.16130 0.16233 0.16700 0.17182 Eigenvalues --- 0.19021 0.19625 0.20968 0.22059 0.22245 Eigenvalues --- 0.22712 0.23006 0.23139 0.23777 0.24111 Eigenvalues --- 0.24488 0.24647 0.24897 0.25001 0.25008 Eigenvalues --- 0.25607 0.25786 0.26023 0.26425 0.27438 Eigenvalues --- 0.29720 0.29863 0.30634 0.30965 0.32535 Eigenvalues --- 0.33769 0.34294 0.34803 0.34988 0.35047 Eigenvalues --- 0.35136 0.35329 0.35526 0.35894 0.35955 Eigenvalues --- 0.35992 0.36022 0.36034 0.36084 0.36179 Eigenvalues --- 0.36504 0.36575 0.36637 0.37341 0.38356 Eigenvalues --- 0.39233 0.41306 0.41933 0.42929 0.43212 Eigenvalues --- 0.43499 0.44250 0.46140 0.46472 0.47200 Eigenvalues --- 0.47266 0.47540 0.48007 0.48353 0.48635 Eigenvalues --- 0.48856 0.50051 0.51082 0.52332 0.52822 Eigenvalues --- 0.53079 0.53695 0.54955 0.56202 0.60955 Eigenvalues --- 0.64658 0.68365 1.29424 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 161 160 159 158 157 156 155 154 153 152 RFO step: Lambda=-3.25922563D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72891029D-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 3.27545 0.00000 0.00000 0.00000 0.00000 3.27545 R2 3.23734 0.00000 0.00000 0.00000 0.00000 3.23734 R3 2.56532 0.00000 0.00000 -0.00000 -0.00000 2.56532 R4 2.53478 -0.00000 0.00000 0.00000 0.00000 2.53478 R5 2.65006 -0.00000 0.00000 0.00000 0.00000 2.65006 R6 1.83392 -0.00000 0.00000 -0.00000 -0.00000 1.83392 R7 2.54774 -0.00000 0.00000 0.00000 0.00000 2.54775 R8 2.54093 -0.00000 0.00000 -0.00000 -0.00000 2.54093 R9 2.72097 -0.00000 0.00000 -0.00000 -0.00000 2.72097 R10 2.49165 -0.00000 0.00000 -0.00000 -0.00000 2.49165 R11 2.56303 0.00000 0.00000 0.00000 0.00000 2.56303 R12 2.48691 0.00000 0.00000 0.00000 0.00000 2.48691 R13 2.45779 -0.00000 0.00000 0.00000 0.00000 2.45779 R14 2.60049 -0.00000 0.00000 -0.00000 -0.00000 2.60049 R15 2.18994 0.00000 0.00000 0.00000 0.00000 2.18994 R16 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R17 2.03596 -0.00000 0.00000 0.00000 0.00000 2.03596 R18 2.92436 -0.00000 0.00000 -0.00000 -0.00000 2.92436 R19 2.05397 -0.00000 0.00000 0.00000 0.00000 2.05397 R20 2.05527 -0.00000 0.00000 -0.00000 -0.00000 2.05527 R21 2.95011 -0.00000 0.00000 0.00000 0.00000 2.95011 R22 2.86655 -0.00000 0.00000 -0.00000 -0.00000 2.86655 R23 2.88940 0.00000 0.00000 -0.00000 -0.00000 2.88940 R24 2.83308 0.00000 0.00000 -0.00000 -0.00000 2.83308 R25 2.06002 0.00000 0.00000 0.00000 0.00000 2.06002 R26 2.05621 -0.00000 0.00000 -0.00000 -0.00000 2.05621 R27 2.05719 0.00000 0.00000 -0.00000 -0.00000 2.05719 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58350 -0.00000 0.00000 -0.00000 -0.00000 2.58350 R30 2.03345 0.00000 0.00000 0.00000 0.00000 2.03345 R31 2.77062 -0.00000 0.00000 -0.00000 -0.00000 2.77062 R32 2.69818 -0.00000 0.00000 -0.00000 -0.00000 2.69818 R33 2.64210 -0.00000 0.00000 -0.00000 -0.00000 2.64210 R34 2.64100 -0.00000 0.00000 -0.00000 -0.00000 2.64100 R35 2.61008 -0.00000 0.00000 0.00000 0.00000 2.61008 R36 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 R37 2.64216 -0.00000 0.00000 -0.00000 -0.00000 2.64216 R38 2.04139 -0.00000 0.00000 -0.00000 -0.00000 2.04139 R39 2.63992 -0.00000 0.00000 0.00000 0.00000 2.63992 R40 2.61246 -0.00000 0.00000 -0.00000 -0.00000 2.61246 R41 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R42 2.04052 -0.00000 0.00000 0.00000 0.00000 2.04052 R43 2.62831 -0.00000 0.00000 -0.00000 -0.00000 2.62831 R44 2.62607 0.00000 0.00000 0.00000 0.00000 2.62607 R45 2.61276 -0.00000 0.00000 0.00000 0.00000 2.61276 R46 2.03734 -0.00000 0.00000 -0.00000 -0.00000 2.03734 R47 2.61238 -0.00000 0.00000 -0.00000 -0.00000 2.61238 R48 2.62243 0.00000 0.00000 0.00000 0.00000 2.62243 R49 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60803 0.00000 0.00000 -0.00000 -0.00000 2.60803 R51 2.04074 0.00000 0.00000 0.00000 0.00000 2.04075 A1 1.56128 -0.00000 0.00000 -0.00000 -0.00000 1.56128 A2 1.86094 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000325 0.000006 NO RMS Displacement 0.000052 0.000004 NO Predicted change in Energy=-2.350219D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901146 8.086288 6.690734 2 9 0 -1.728374 11.014376 3.034127 3 9 0 2.309240 9.219954 -0.088453 4 8 0 1.183028 8.321564 4.465792 5 7 0 1.082096 11.276538 4.991514 6 7 0 2.353294 11.065674 5.388073 7 7 0 2.189101 12.999844 4.228910 8 7 0 -0.473189 7.322534 6.508627 9 7 0 3.562752 4.012985 12.045125 10 6 0 2.973038 12.125797 4.907901 11 6 0 1.006456 12.426899 4.299482 12 6 0 0.044183 10.308588 5.234527 13 6 0 0.064050 9.132852 4.228538 14 6 0 -1.251564 8.307414 4.386441 15 6 0 -1.243525 7.077575 3.477986 16 6 0 -1.419506 7.883119 5.814508 17 6 0 -2.169785 7.365903 8.062214 18 6 0 -0.873567 7.026030 7.791393 19 6 0 2.812856 4.525965 11.325765 20 6 0 0.072007 6.389151 8.713279 21 6 0 -0.186715 6.321778 10.085617 22 6 0 0.705736 5.710510 10.944441 23 6 0 1.886737 5.156819 10.440906 24 6 0 2.159043 5.224977 9.072412 25 6 0 1.257266 5.835906 8.221090 26 6 0 0.181202 9.636757 2.802573 27 6 0 1.215634 9.197578 1.983113 28 6 0 1.303586 9.659266 0.682834 29 6 0 0.394442 10.553040 0.148338 30 6 0 -0.638786 11.002663 0.958324 31 6 0 -0.723227 10.538854 2.255419 32 1 0 4.028612 12.277128 5.059664 33 1 0 0.081371 12.794392 3.887265 34 1 0 1.035052 7.887701 5.321172 35 1 0 -2.084293 8.956766 4.115789 36 1 0 -2.728241 7.215782 8.969676 37 1 0 -1.085694 6.764897 10.490645 38 1 0 0.501073 5.664467 12.004133 39 1 0 3.072575 4.797620 8.685236 40 1 0 1.460701 5.884144 7.161727 41 1 0 1.945494 8.504575 2.369605 42 1 0 0.500683 10.889590 -0.871967 43 1 0 -1.373832 11.707986 0.599933 44 1 0 -0.910526 10.826670 5.195703 45 1 0 0.187952 9.910934 6.236566 46 1 0 -0.383973 6.452756 3.711924 47 1 0 -2.151506 6.493591 3.618070 48 1 0 -1.181168 7.376822 2.433267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829065 0.000000 3 F 8.625004 5.410432 0.000000 4 O 4.656844 4.216297 4.776673 0.000000 5 N 5.378778 3.434943 5.616181 3.003072 0.000000 6 N 6.179223 4.712081 5.779356 3.122541 1.348209 7 N 7.490942 4.551505 5.739479 4.791096 2.185591 8 N 2.551755 5.222771 7.406995 2.813235 4.511617 9 N 9.329699 12.578298 13.263014 9.037325 10.424312 10 C 7.348616 5.181656 5.817912 4.227504 2.074583 11 C 6.310970 3.328008 5.588892 4.112495 1.344604 12 C 3.966626 2.912362 5.886401 2.415820 1.439876 13 C 3.993757 2.859988 4.866710 1.402351 2.492777 14 C 2.842495 3.063290 5.791091 2.435926 3.824628 15 C 3.753260 3.991302 5.470961 2.900246 5.032948 16 C 1.733293 4.198891 7.108841 2.963858 4.295419 17 C 1.713126 6.227990 9.483277 5.008881 5.941127 18 C 2.539030 6.266512 8.776989 4.119176 5.452591 19 C 8.173691 11.466189 12.351985 8.007630 9.417457 20 C 3.976254 7.542337 9.512578 4.796847 6.225622 21 C 4.691147 8.609338 10.869265 6.120276 7.218685 22 C 6.062008 9.830003 11.688121 7.001308 8.158410 23 C 6.750511 10.111398 11.294023 6.798000 8.233728 24 C 6.282118 9.224426 9.995191 5.635814 7.378003 25 C 4.969769 7.914239 9.033655 4.504028 6.329401 26 C 5.198328 2.365994 3.613904 2.345141 2.879576 27 C 6.351735 3.615600 2.342618 2.632899 3.659288 28 C 7.499926 4.069113 1.341349 4.014318 4.607532 29 C 7.729729 3.612056 2.345131 4.923592 4.944964 30 C 6.817920 2.344418 3.600645 4.775942 4.393525 31 C 5.516378 1.357507 4.053282 3.665506 3.359998 32 H 8.261057 6.232192 6.229418 4.908821 3.112520 33 H 6.238677 2.677961 5.791920 4.642686 2.127134 34 H 4.172384 4.758486 5.715111 0.970468 3.405158 35 H 2.838190 2.351687 6.086711 3.346844 4.021723 36 H 2.445660 7.117569 10.556639 6.066774 6.843550 37 H 4.413758 8.606438 11.378497 6.623381 7.436038 38 H 6.758144 10.679558 12.733483 8.021958 9.000541 39 H 7.104837 9.676373 9.854813 5.813113 7.718935 40 H 4.908867 7.316184 8.025756 3.645022 5.825039 41 H 6.506692 4.498666 2.585754 2.238046 3.911987 42 H 8.753593 4.499093 2.583111 5.962552 5.904929 43 H 7.248948 2.555797 4.497688 5.740231 5.050121 44 H 3.702348 2.318732 6.393022 3.345339 2.052953 45 H 3.616369 3.891722 6.706950 2.579130 2.052930 46 H 4.228226 4.803665 5.417901 2.552694 5.201498 47 H 3.541173 4.577939 6.408559 3.896053 5.934569 48 H 4.646255 3.727233 4.683926 3.257778 5.184089 6 7 8 9 10 6 N 0.000000 7 N 2.260892 0.000000 8 N 4.822421 6.672087 0.000000 9 N 9.773410 11.989319 7.608860 0.000000 10 C 1.318526 1.356297 6.124553 10.821528 0.000000 11 C 2.202711 1.316015 5.755364 11.718515 2.080452 12 C 2.434902 3.585358 3.287480 9.919637 3.462243 13 C 3.212625 4.412422 2.960521 9.977625 4.228648 14 C 4.648254 5.820815 2.465670 10.013751 5.718325 15 C 5.700041 6.886223 3.136591 10.290184 6.731166 16 C 4.954243 6.458873 1.300605 8.866872 6.173872 17 C 6.426319 8.089214 2.300859 7.743877 7.684720 18 C 5.701517 7.599846 1.376120 6.844969 7.008460 19 C 8.845064 11.070729 6.467125 1.158867 9.948472 20 C 6.175041 8.263952 2.455389 5.378909 7.470341 21 C 7.143046 9.194677 3.725378 4.819617 8.395203 22 C 7.890846 10.021632 4.864662 3.500805 9.095955 23 C 7.788668 10.009663 5.071724 2.586678 8.964422 24 C 6.908387 9.160183 4.231003 3.503762 8.101053 25 C 6.047953 8.253958 2.852555 4.823023 7.313264 26 C 3.666688 4.168507 4.417996 11.335187 4.292095 27 C 4.046950 4.521998 5.181524 11.559977 4.496367 28 C 5.021867 4.951591 6.523581 12.887435 5.169336 29 C 5.617359 5.085147 7.186253 13.940734 5.637034 30 C 5.345951 4.762605 6.661579 13.763200 5.468625 31 C 4.422222 4.293343 5.338259 12.521778 4.818342 32 H 2.093362 2.143891 6.849358 10.830963 1.077111 33 H 3.225295 2.145101 6.092643 12.481338 3.138543 34 H 3.441184 5.353397 2.001064 8.161755 4.678466 35 H 5.075271 5.883976 3.315425 10.918079 6.020531 36 H 7.312423 8.950446 3.339673 7.700188 8.550488 37 H 7.507300 9.423809 4.067258 5.621164 8.739542 38 H 8.739336 10.821796 5.822281 3.478930 9.910394 39 H 7.118788 9.376345 4.866751 3.484937 8.245020 40 H 5.548948 7.730793 2.497085 5.636261 6.806257 41 H 3.979532 4.870708 4.937485 10.789143 4.540048 42 H 6.530795 5.772597 8.255028 14.950427 6.406842 43 H 6.101666 5.247177 7.413232 14.648390 6.134202 44 H 3.278208 3.907052 3.767494 10.646648 4.105195 45 H 2.596549 4.192451 2.685319 8.939488 3.798378 46 H 5.619707 7.053534 2.930191 9.537891 6.699498 47 H 6.658083 7.845082 3.443720 10.479571 7.723106 48 H 5.901773 6.797163 4.136754 11.234233 6.777463 11 12 13 14 15 11 C 0.000000 12 C 2.507492 0.000000 13 C 3.426938 1.547503 0.000000 14 C 4.698550 2.530397 1.561129 0.000000 15 C 5.861103 3.896547 2.548969 1.529006 0.000000 16 C 5.369035 2.891655 2.505609 1.499202 2.477742 17 C 7.061185 4.642937 4.775898 3.903956 4.685748 18 C 6.700546 4.260870 4.244027 3.657667 4.329551 19 C 10.726439 8.843498 8.896627 8.886680 9.195247 20 C 7.537188 5.240657 5.257458 4.914580 5.441769 21 C 8.495618 6.283394 6.501569 6.128398 6.734157 22 C 9.452819 7.360917 7.564889 7.319993 7.836864 23 C 9.557512 7.552623 7.597667 7.512105 7.872109 24 C 8.716478 6.711564 6.566856 6.564448 6.804939 25 C 7.673533 5.513258 5.313576 5.206449 5.503884 26 C 3.272105 2.526763 1.516911 2.515673 3.005901 27 C 3.979677 3.630198 2.524335 3.557450 3.574426 28 C 4.563795 4.767140 3.792832 4.698192 4.578840 29 C 4.595422 5.104092 4.332911 5.070867 5.084127 30 C 3.987306 4.385670 3.832032 4.403618 4.703267 31 C 3.276387 3.084968 2.547517 3.130451 3.707537 32 H 3.119893 4.447628 5.127864 6.640190 7.571821 33 H 1.077384 2.827670 3.677450 4.707320 5.882589 34 H 4.652847 2.617255 1.920181 2.505692 3.040649 35 H 4.650623 2.758516 2.158494 1.090114 2.155236 36 H 7.931861 5.585976 5.826701 4.937436 5.690531 37 H 8.646725 6.439033 6.792872 6.298268 7.021401 38 H 10.263895 8.222176 8.525290 8.251432 8.816784 39 H 9.039335 7.172818 6.907070 7.035373 7.137392 40 H 7.155867 5.029546 4.594381 4.575022 4.723035 41 H 4.471112 3.882941 2.718491 3.785193 3.665335 42 H 5.418765 6.151035 5.412202 6.114644 6.041176 43 H 4.457496 5.044655 4.676066 5.090824 5.453519 44 H 2.653067 1.086915 2.180419 2.667933 4.137288 45 H 3.279074 1.087603 2.157068 2.840149 4.205569 46 H 6.161891 4.167623 2.765959 2.155793 1.088097 47 H 6.755826 4.689157 3.499580 2.165697 1.088619 48 H 5.811345 4.236012 2.803071 2.164681 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.425409 0.000000 18 C 2.222774 1.367128 0.000000 19 C 7.717339 6.598691 5.686108 0.000000 20 C 3.586004 2.530526 1.466151 4.220047 0.000000 21 C 4.711680 3.019424 2.496237 3.709493 1.398137 22 C 5.962642 4.395018 3.763841 2.447143 2.416661 23 C 6.306148 5.195536 4.258303 1.427813 2.792236 24 C 5.521383 4.933844 3.752536 2.448201 2.416609 25 C 4.140994 3.756436 2.478202 3.711443 1.397559 26 C 3.835266 6.192555 5.728591 10.280593 6.745022 27 C 4.832324 7.195246 6.543432 10.566941 7.381754 28 C 6.074867 8.472253 7.887049 11.912206 8.757767 29 C 6.521071 8.908565 8.512575 12.927073 9.528911 30 C 5.824397 8.126206 7.909460 12.702176 9.051467 31 C 4.494980 6.773405 6.558166 11.442460 7.717279 32 H 7.039822 8.459052 7.685553 10.041046 7.979468 33 H 5.485207 7.208772 7.030513 11.452474 8.019826 34 H 2.503649 4.249302 3.238409 7.107531 3.831384 35 H 2.116673 4.255869 4.324773 9.777414 5.690271 36 H 3.480404 1.076056 2.205487 6.594697 2.930946 37 H 4.819555 2.726488 2.720138 4.572629 2.154179 38 H 6.849999 5.056391 4.635802 2.664717 3.396907 39 H 6.159560 5.870824 4.619177 2.667141 3.396641 40 H 3.755861 4.023296 2.673796 4.583905 2.142620 41 H 4.855595 7.116031 6.287209 9.838418 6.944580 42 H 7.578585 9.968318 9.584856 13.950862 10.597862 43 H 6.467108 8.670229 8.595817 13.570308 9.808509 44 H 3.050652 4.666855 4.602591 9.546734 5.747199 45 H 2.621848 3.920344 3.444848 7.860531 4.307030 46 H 2.745747 4.790405 4.148543 8.479552 5.022501 47 H 2.700176 4.528982 4.396959 9.376833 5.560222 48 H 3.427234 5.715113 5.378400 10.156580 6.479544 21 22 23 24 25 21 C 0.000000 22 C 1.381194 0.000000 23 C 2.404696 1.398172 0.000000 24 C 2.780672 2.419161 1.396987 0.000000 25 C 2.407824 2.781466 2.405197 1.382456 0.000000 26 C 8.010442 9.054312 9.017917 7.917483 6.705573 27 C 8.711337 9.629385 9.397467 8.181060 7.086250 28 C 10.088218 11.011389 10.762530 9.527840 8.452546 29 C 10.816230 11.836505 11.716787 10.542351 9.389629 30 C 10.267547 11.381439 11.422412 10.346396 9.112527 31 C 8.909746 10.042607 10.138067 9.111320 7.850433 32 H 8.859762 9.422982 9.178464 8.326480 7.691834 33 H 8.965833 10.018730 10.224582 9.407364 8.281624 34 H 5.161857 6.039021 5.864705 4.735532 3.559322 35 H 6.795793 8.059338 8.379485 7.516665 6.144858 36 H 2.916148 4.237657 5.263256 5.278201 4.283539 37 H 1.081002 2.127648 3.379902 3.861484 3.391662 38 H 2.141451 1.080256 2.149756 3.396617 3.861688 39 H 3.860971 3.396955 2.148863 1.080315 2.142152 40 H 3.384470 3.861224 3.385782 2.138434 1.079798 41 H 8.297456 9.103385 8.738239 7.465185 6.468024 42 H 11.891429 12.903195 12.758014 11.564112 10.430524 43 H 10.972634 12.136852 12.263517 11.238039 9.974269 44 H 6.687991 7.863548 8.214868 7.471954 6.225755 45 H 5.276136 6.330541 6.569928 5.821118 4.656997 46 H 6.378089 7.351713 7.219055 6.058811 4.838052 47 H 6.761589 7.902706 8.040239 7.066828 5.765420 48 H 7.788485 8.875645 8.857919 7.737292 6.466782 26 27 28 29 30 26 C 0.000000 27 C 1.390842 0.000000 28 C 2.398655 1.382612 0.000000 29 C 2.816027 2.424465 1.382412 0.000000 30 C 2.437074 2.783414 2.377692 1.387731 0.000000 31 C 1.389658 2.373258 2.711950 2.385199 1.380110 32 H 5.183491 5.182821 5.782353 6.348290 6.342700 33 H 3.340237 4.224857 4.646634 4.370497 3.508221 34 H 3.183017 3.590407 4.972396 5.854282 5.615973 35 H 2.705437 3.936473 4.874055 4.942963 4.030480 36 H 7.235961 8.264002 9.534044 9.935011 9.104287 37 H 8.304159 9.142875 10.501390 11.113242 10.441433 38 H 10.027467 10.649616 12.032217 12.824561 12.320937 39 H 8.147577 8.229600 9.529080 10.638415 10.582151 40 H 5.892490 6.152800 7.500152 8.492533 8.311996 41 H 2.140567 1.078112 2.142557 3.396468 3.861432 42 H 3.895370 3.394929 2.139103 1.079619 2.158967 43 H 3.399962 3.862728 3.372343 2.159775 1.079916 44 H 2.887011 4.182730 5.160534 5.220508 4.249729 45 H 3.444928 4.433607 5.670266 6.125476 5.453000 46 H 3.359197 3.616847 4.722811 5.487933 5.324368 47 H 3.998256 4.617604 5.529446 5.916081 5.449248 48 H 2.664534 3.043428 3.800996 4.218034 3.951754 31 32 33 34 35 31 C 0.000000 32 H 5.784925 0.000000 33 H 2.897887 4.150035 0.000000 34 H 4.418031 5.319479 5.200116 0.000000 35 H 2.795797 7.020207 4.412448 3.510863 0.000000 36 H 7.755265 9.303788 8.052683 5.284452 5.196721 37 H 9.066040 9.275580 9.017842 5.699273 6.814710 38 H 10.967952 10.217459 10.811823 7.063276 8.930247 39 H 9.418728 8.366709 9.793681 5.001703 8.048082 40 H 7.106879 7.202991 7.770211 2.753736 5.593364 41 H 3.357589 5.080152 4.917395 3.149792 4.415068 42 H 3.376613 7.039587 5.143382 6.903033 5.941012 43 H 2.128565 7.028479 3.755589 6.533559 4.520532 44 H 2.960268 5.149506 2.562771 3.526833 2.457740 45 H 4.132077 4.662043 3.720874 2.376761 3.251342 46 H 4.351172 7.430384 6.361103 2.581158 3.053565 47 H 4.501217 8.586114 6.690164 3.872757 2.513856 48 H 3.199967 7.619236 5.749624 3.675951 2.478454 36 37 38 39 40 36 H 0.000000 37 H 2.283550 0.000000 38 H 4.694994 2.453451 0.000000 39 H 6.291095 4.941749 4.287088 0.000000 40 H 4.752807 4.282704 4.941461 2.469768 0.000000 41 H 8.189367 8.841147 10.147744 7.409388 5.483258 42 H 10.990030 12.191745 13.895894 11.621827 9.514009 43 H 9.595151 11.060892 13.042054 11.528045 9.220024 44 H 5.530414 6.675710 8.660004 8.024424 5.823790 45 H 4.820572 5.442142 7.169055 6.361055 4.323291 46 H 5.807043 6.822089 8.376480 6.278616 3.953135 47 H 5.430826 6.960018 8.834572 7.472851 5.096760 48 H 6.718929 8.081145 9.867297 7.989601 5.618353 41 42 43 44 45 41 H 0.000000 42 H 4.275929 0.000000 43 H 4.940800 2.519934 0.000000 44 H 4.640669 6.229935 4.702390 0.000000 45 H 4.474393 7.182396 6.118840 1.768791 0.000000 46 H 3.382041 6.440511 6.187225 4.648654 4.319711 47 H 4.731610 6.820510 6.074854 4.775410 4.899777 48 H 3.324440 5.108105 4.707145 4.427838 4.770880 46 47 48 46 H 0.000000 47 H 1.770494 0.000000 48 H 1.767592 1.767883 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393426 0.0703518 0.0656439 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.7057381127 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.6659155587 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65150.chk" B after Tr= 0.000031 0.000017 -0.000023 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= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 3.22D-15 for 1270 227. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3124 416. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54787844 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 -0.000000288 0.000000528 -0.000000602 2 9 0.000000978 0.000001067 0.000000243 3 9 0.000000961 0.000000781 0.000000493 4 8 0.000000055 0.000000087 0.000000063 5 7 0.000000896 -0.000000301 0.000000742 6 7 0.000000437 -0.000000392 0.000000903 7 7 0.000001288 -0.000000132 0.000001350 8 7 -0.000000477 -0.000000019 -0.000000413 9 7 -0.000002129 -0.000002334 -0.000000545 10 6 0.000000984 -0.000000547 0.000001123 11 6 0.000001253 0.000000198 0.000000963 12 6 0.000000493 0.000000285 0.000000385 13 6 0.000000373 0.000000087 0.000000077 14 6 0.000000044 0.000000695 -0.000000256 15 6 -0.000000075 0.000000796 -0.000000637 16 6 -0.000000167 0.000000372 -0.000000442 17 6 -0.000000727 -0.000000002 -0.000000581 18 6 -0.000000681 -0.000000186 -0.000000570 19 6 -0.000001782 -0.000001854 -0.000000432 20 6 -0.000001023 -0.000000681 -0.000000514 21 6 -0.000001281 -0.000000915 -0.000000546 22 6 -0.000001668 -0.000001284 -0.000000522 23 6 -0.000001515 -0.000001608 -0.000000547 24 6 -0.000001282 -0.000001283 -0.000000513 25 6 -0.000001112 -0.000000775 -0.000000512 26 6 0.000000597 0.000000712 0.000000247 27 6 0.000000662 0.000000602 0.000000284 28 6 0.000001155 0.000000763 0.000000343 29 6 0.000001233 0.000001210 0.000000492 30 6 0.000001273 0.000001283 0.000000402 31 6 0.000001042 0.000000938 0.000000308 32 1 0.000000961 -0.000000826 0.000001390 33 1 0.000001262 0.000000378 0.000000932 34 1 -0.000000120 -0.000000169 -0.000000004 35 1 0.000000335 0.000000901 -0.000000264 36 1 -0.000000878 -0.000000000 -0.000000802 37 1 -0.000001172 -0.000000831 -0.000000601 38 1 -0.000001705 -0.000001526 -0.000000595 39 1 -0.000001381 -0.000001407 -0.000000444 40 1 -0.000000886 -0.000000665 -0.000000415 41 1 0.000000471 0.000000274 0.000000234 42 1 0.000001541 0.000001390 0.000000543 43 1 0.000001535 0.000001509 0.000000451 44 1 0.000000602 0.000000361 0.000000348 45 1 0.000000212 -0.000000153 0.000000305 46 1 -0.000000229 0.000000574 -0.000000562 47 1 -0.000000203 0.000001029 -0.000000829 48 1 0.000000138 0.000001069 -0.000000472 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002334 RMS 0.000000861 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 0.000000037 Search for a local minimum. Step number 162 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 162 DE= 5.00D-12 DEPred=-2.35D-11 R=-2.13D-01 Trust test=-2.13D-01 RLast= 1.50D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 ITU= 0 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00173 0.00196 0.00310 0.00371 0.00691 Eigenvalues --- 0.00860 0.01142 0.01376 0.01700 0.01776 Eigenvalues --- 0.01839 0.01878 0.01945 0.02113 0.02127 Eigenvalues --- 0.02183 0.02194 0.02222 0.02231 0.02237 Eigenvalues --- 0.02247 0.02257 0.02267 0.02281 0.02296 Eigenvalues --- 0.02310 0.02319 0.02320 0.02335 0.02404 Eigenvalues --- 0.02503 0.02589 0.02658 0.03770 0.04565 Eigenvalues --- 0.04861 0.05001 0.05392 0.05463 0.05590 Eigenvalues --- 0.05706 0.06019 0.06601 0.06758 0.07133 Eigenvalues --- 0.07617 0.08081 0.08322 0.09526 0.12798 Eigenvalues --- 0.15292 0.15551 0.15887 0.15922 0.15996 Eigenvalues --- 0.16001 0.16001 0.16003 0.16006 0.16021 Eigenvalues --- 0.16031 0.16130 0.16233 0.16700 0.17182 Eigenvalues --- 0.19021 0.19625 0.20968 0.22059 0.22245 Eigenvalues --- 0.22712 0.23006 0.23139 0.23777 0.24111 Eigenvalues --- 0.24488 0.24647 0.24897 0.25001 0.25008 Eigenvalues --- 0.25607 0.25786 0.26023 0.26425 0.27438 Eigenvalues --- 0.29720 0.29863 0.30634 0.30965 0.32535 Eigenvalues --- 0.33769 0.34294 0.34803 0.34988 0.35047 Eigenvalues --- 0.35136 0.35329 0.35526 0.35894 0.35955 Eigenvalues --- 0.35992 0.36022 0.36034 0.36084 0.36179 Eigenvalues --- 0.36504 0.36575 0.36637 0.37341 0.38356 Eigenvalues --- 0.39233 0.41306 0.41933 0.42929 0.43212 Eigenvalues --- 0.43499 0.44250 0.46140 0.46472 0.47200 Eigenvalues --- 0.47266 0.47540 0.48007 0.48353 0.48635 Eigenvalues --- 0.48856 0.50051 0.51082 0.52332 0.52822 Eigenvalues --- 0.53079 0.53695 0.54955 0.56202 0.60955 Eigenvalues --- 0.64658 0.68365 1.29424 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 162 161 160 159 158 157 156 155 154 153 RFO step: Lambda=-2.63204752D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72891031D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004730 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27545 -0.00000 0.00000 -0.00000 -0.00000 3.27545 R2 3.23734 0.00000 0.00000 -0.00000 -0.00000 3.23734 R3 2.56532 0.00000 0.00000 0.00000 0.00000 2.56532 R4 2.53478 -0.00000 0.00000 -0.00000 -0.00000 2.53478 R5 2.65006 -0.00000 0.00000 -0.00000 -0.00000 2.65006 R6 1.83392 0.00000 0.00000 0.00000 0.00000 1.83392 R7 2.54775 -0.00000 0.00000 -0.00000 -0.00000 2.54774 R8 2.54093 0.00000 0.00000 0.00000 0.00000 2.54093 R9 2.72097 -0.00000 0.00000 -0.00000 -0.00000 2.72097 R10 2.49165 0.00000 0.00000 0.00000 0.00000 2.49165 R11 2.56303 -0.00000 0.00000 0.00000 0.00000 2.56303 R12 2.48691 -0.00000 0.00000 -0.00000 -0.00000 2.48691 R13 2.45779 0.00000 0.00000 -0.00000 -0.00000 2.45779 R14 2.60049 0.00000 0.00000 0.00000 0.00000 2.60049 R15 2.18994 0.00000 0.00000 0.00000 0.00000 2.18994 R16 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R17 2.03596 0.00000 0.00000 0.00000 0.00000 2.03596 R18 2.92436 0.00000 0.00000 0.00000 0.00000 2.92436 R19 2.05397 0.00000 0.00000 -0.00000 -0.00000 2.05397 R20 2.05527 0.00000 0.00000 -0.00000 -0.00000 2.05527 R21 2.95011 -0.00000 0.00000 -0.00000 -0.00000 2.95011 R22 2.86655 0.00000 0.00000 0.00000 0.00000 2.86655 R23 2.88940 0.00000 0.00000 0.00000 0.00000 2.88940 R24 2.83308 -0.00000 0.00000 0.00000 0.00000 2.83308 R25 2.06002 -0.00000 0.00000 -0.00000 -0.00000 2.06002 R26 2.05621 0.00000 0.00000 0.00000 0.00000 2.05621 R27 2.05719 -0.00000 0.00000 -0.00000 -0.00000 2.05719 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58350 0.00000 0.00000 0.00000 0.00000 2.58350 R30 2.03345 -0.00000 0.00000 -0.00000 -0.00000 2.03345 R31 2.77062 0.00000 0.00000 0.00000 0.00000 2.77062 R32 2.69818 0.00000 0.00000 0.00000 0.00000 2.69818 R33 2.64210 0.00000 0.00000 0.00000 0.00000 2.64210 R34 2.64100 0.00000 0.00000 0.00000 0.00000 2.64100 R35 2.61008 0.00000 0.00000 -0.00000 -0.00000 2.61008 R36 2.04280 -0.00000 0.00000 -0.00000 -0.00000 2.04280 R37 2.64216 0.00000 0.00000 0.00000 0.00000 2.64216 R38 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R39 2.63992 0.00000 0.00000 -0.00000 -0.00000 2.63992 R40 2.61246 0.00000 0.00000 0.00000 0.00000 2.61246 R41 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R42 2.04052 -0.00000 0.00000 -0.00000 -0.00000 2.04052 R43 2.62831 0.00000 0.00000 0.00000 0.00000 2.62831 R44 2.62607 -0.00000 0.00000 -0.00000 -0.00000 2.62607 R45 2.61276 0.00000 0.00000 -0.00000 -0.00000 2.61276 R46 2.03734 0.00000 0.00000 0.00000 0.00000 2.03734 R47 2.61238 0.00000 0.00000 0.00000 0.00000 2.61238 R48 2.62243 -0.00000 0.00000 -0.00000 -0.00000 2.62243 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60803 0.00000 0.00000 0.00000 0.00000 2.60803 R51 2.04075 -0.00000 0.00000 -0.00000 -0.00000 2.04075 A1 1.56128 0.00000 0.00000 0.00000 0.00000 1.56128 A2 1.86094 0.00000 0.00000 -0.00000 -0.00000 1.86094 A3 1.91584 -0.00000 0.00000 -0.00000 -0.00000 1.91584 A4 2.12337 0.00000 0.00000 0.00000 0.00000 2.12337 A5 2.24138 0.00000 0.00000 -0.00000 -0.00000 2.24138 A6 1.78269 0.00000 0.00000 0.00000 0.00000 1.78269 A7 1.78443 -0.00000 0.00000 -0.00000 -0.00000 1.78443 A8 1.95915 0.00000 0.00000 0.00000 0.00000 1.95915 A9 2.01394 0.00000 0.00000 -0.00000 -0.00000 2.01394 A10 2.12032 -0.00000 0.00000 0.00000 0.00000 2.12032 A11 2.14890 -0.00000 0.00000 -0.00000 -0.00000 2.14890 A12 1.92785 0.00000 0.00000 0.00000 0.00000 1.92785 A13 2.13772 -0.00000 0.00000 -0.00000 -0.00000 2.13772 A14 2.21756 0.00000 0.00000 0.00000 0.00000 2.21756 A15 1.97336 -0.00000 0.00000 -0.00000 -0.00000 1.97336 A16 1.88252 0.00000 0.00000 0.00000 0.00000 1.88252 A17 1.88178 0.00000 0.00000 0.00000 0.00000 1.88178 A18 1.92858 0.00000 0.00000 0.00000 0.00000 1.92858 A19 1.89594 -0.00000 0.00000 0.00000 0.00000 1.89594 A20 1.90001 -0.00000 0.00000 -0.00000 -0.00000 1.90001 A21 1.91750 -0.00000 0.00000 0.00000 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0.00000 -0.00000 -0.00000 3.13991 D85 0.00561 0.00000 0.00000 -0.00000 -0.00000 0.00561 D86 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D87 -3.11845 -0.00000 0.00000 -0.00000 -0.00000 -3.11846 D88 0.01439 -0.00000 0.00000 -0.00000 -0.00000 0.01439 D89 3.13984 -0.00000 0.00000 -0.00000 -0.00000 3.13984 D90 0.00067 -0.00000 0.00000 -0.00000 -0.00000 0.00067 D91 0.00694 -0.00000 0.00000 -0.00000 -0.00000 0.00693 D92 -3.13223 -0.00000 0.00000 -0.00000 -0.00000 -3.13223 D93 3.14032 0.00000 0.00000 0.00000 0.00000 3.14032 D94 0.00122 0.00000 0.00000 0.00000 0.00000 0.00122 D95 -0.00370 -0.00000 0.00000 0.00000 0.00000 -0.00370 D96 3.14038 -0.00000 0.00000 0.00000 0.00000 3.14038 D97 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D98 -3.13370 -0.00000 0.00000 0.00000 0.00000 -3.13370 D99 3.13956 0.00000 0.00000 0.00000 0.00000 3.13957 D100 0.00539 -0.00000 0.00000 0.00000 0.00000 0.00539 D101 3.13400 -0.00000 0.00000 -0.00000 -0.00000 3.13400 D102 -0.01415 0.00000 0.00000 0.00000 0.00000 -0.01415 D103 -0.00351 -0.00000 0.00000 0.00000 0.00000 -0.00351 D104 3.13152 0.00000 0.00000 0.00000 0.00000 3.13152 D105 0.03077 0.00000 0.00000 -0.00000 -0.00000 0.03077 D106 -3.13430 0.00000 0.00000 0.00000 0.00000 -3.13430 D107 -3.11498 0.00000 0.00000 -0.00000 -0.00000 -3.11499 D108 0.00313 0.00000 0.00000 -0.00000 -0.00000 0.00313 D109 -3.14026 0.00000 0.00000 0.00000 0.00000 -3.14026 D110 -0.00066 0.00000 0.00000 -0.00000 -0.00000 -0.00066 D111 0.00795 -0.00000 0.00000 -0.00000 -0.00000 0.00795 D112 -3.13564 -0.00000 0.00000 -0.00000 -0.00000 -3.13564 D113 -3.13826 -0.00000 0.00000 -0.00000 -0.00000 -3.13826 D114 -0.00363 -0.00000 0.00000 -0.00000 -0.00000 -0.00363 D115 0.00533 0.00000 0.00000 0.00000 0.00000 0.00534 D116 3.13996 0.00000 0.00000 0.00000 0.00000 3.13996 D117 -0.00564 -0.00000 0.00000 -0.00000 -0.00000 -0.00564 D118 3.13151 -0.00000 0.00000 0.00000 0.00000 3.13151 D119 -3.14016 -0.00000 0.00000 -0.00000 -0.00000 -3.14016 D120 -0.00302 -0.00000 0.00000 0.00000 0.00000 -0.00302 D121 3.11986 0.00000 0.00000 0.00000 0.00000 3.11986 D122 0.00151 0.00000 0.00000 0.00000 0.00000 0.00151 D123 -0.01739 -0.00000 0.00000 0.00000 0.00000 -0.01739 D124 -3.13574 -0.00000 0.00000 -0.00000 -0.00000 -3.13574 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 0.000047 0.000004 NO Predicted change in Energy=-2.003522D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901160 8.086268 6.690731 2 9 0 -1.728362 11.014393 3.034135 3 9 0 2.309219 9.219928 -0.088463 4 8 0 1.183018 8.321551 4.465786 5 7 0 1.082118 11.276525 4.991509 6 7 0 2.353315 11.065649 5.388063 7 7 0 2.189135 12.999823 4.228906 8 7 0 -0.473193 7.322546 6.508633 9 7 0 3.562771 4.013023 12.045132 10 6 0 2.973067 12.125767 4.907889 11 6 0 1.006486 12.426889 4.299481 12 6 0 0.044196 10.308587 5.234527 13 6 0 0.064048 9.132849 4.228537 14 6 0 -1.251574 8.307425 4.386447 15 6 0 -1.243554 7.077589 3.477986 16 6 0 -1.419513 7.883125 5.814513 17 6 0 -2.169799 7.365881 8.062209 18 6 0 -0.873575 7.026027 7.791395 19 6 0 2.812871 4.525997 11.325771 20 6 0 0.072002 6.389153 8.713282 21 6 0 -0.186757 6.321705 10.085609 22 6 0 0.705700 5.710447 10.944434 23 6 0 1.886745 5.156839 10.440910 24 6 0 2.159089 5.225071 9.072428 25 6 0 1.257305 5.835989 8.221105 26 6 0 0.181198 9.636754 2.802572 27 6 0 1.215621 9.197564 1.983107 28 6 0 1.303573 9.659250 0.682828 29 6 0 0.394435 10.553035 0.148337 30 6 0 -0.638783 11.002668 0.958327 31 6 0 -0.723224 10.538861 2.255423 32 1 0 4.028643 12.277088 5.059648 33 1 0 0.081402 12.794391 3.887270 34 1 0 1.035044 7.887694 5.321169 35 1 0 -2.084298 8.956786 4.115803 36 1 0 -2.728259 7.215752 8.969667 37 1 0 -1.085773 6.764755 10.490630 38 1 0 0.501006 5.664347 12.004117 39 1 0 3.072654 4.797777 8.685260 40 1 0 1.460770 5.884282 7.161750 41 1 0 1.945476 8.504553 2.369595 42 1 0 0.500675 10.889584 -0.871969 43 1 0 -1.373824 11.707999 0.599939 44 1 0 -0.910507 10.826678 5.195706 45 1 0 0.187965 9.910931 6.236565 46 1 0 -0.384001 6.452766 3.711909 47 1 0 -2.151535 6.493608 3.618082 48 1 0 -1.181213 7.376841 2.433268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829085 0.000000 3 F 8.625005 5.410432 0.000000 4 O 4.656850 4.216297 4.776672 0.000000 5 N 5.378810 3.434942 5.616181 3.003072 0.000000 6 N 6.179253 4.712079 5.779357 3.122541 1.348208 7 N 7.490976 4.551505 5.739486 4.791098 2.185591 8 N 2.551755 5.222769 7.406993 2.813231 4.511608 9 N 9.329702 12.578288 13.263008 9.037318 10.424284 10 C 7.348648 5.181655 5.817915 4.227504 2.074583 11 C 6.311004 3.328008 5.588897 4.112496 1.344604 12 C 3.966655 2.912362 5.886402 2.415821 1.439876 13 C 3.993769 2.859989 4.866710 1.402351 2.492777 14 C 2.842494 3.063291 5.791090 2.435926 3.824628 15 C 3.753242 3.991299 5.470956 2.900249 5.032948 16 C 1.733293 4.198896 7.108840 2.963857 4.295423 17 C 1.713126 6.228004 9.483277 5.008887 5.941153 18 C 2.539031 6.266518 8.776989 4.119178 5.452598 19 C 8.173694 11.466181 12.351979 8.007624 9.417431 20 C 3.976255 7.542338 9.512578 4.796846 6.225619 21 C 4.691147 8.609364 10.869284 6.120300 7.218735 22 C 6.062009 9.830022 11.688137 7.001326 8.158445 23 C 6.750514 10.111392 11.294019 6.797995 8.233708 24 C 6.282121 9.224397 9.995166 5.635783 7.377931 25 C 4.969772 7.914211 9.033631 4.503993 6.329329 26 C 5.198337 2.365994 3.613904 2.345141 2.879575 27 C 6.351739 3.615600 2.342618 2.632899 3.659288 28 C 7.499930 4.069114 1.341349 4.014318 4.607533 29 C 7.729736 3.612056 2.345132 4.923592 4.944964 30 C 6.817932 2.344418 3.600646 4.775942 4.393525 31 C 5.516392 1.357507 4.053282 3.665506 3.359997 32 H 8.261088 6.232191 6.229422 4.908821 3.112520 33 H 6.238709 2.677962 5.791926 4.642687 2.127133 34 H 4.172389 4.758486 5.715111 0.970468 3.405153 35 H 2.838190 2.351689 6.086713 3.346844 4.021721 36 H 2.445658 7.117585 10.556639 6.066781 6.843581 37 H 4.413758 8.606490 11.378535 6.623426 7.436138 38 H 6.758144 10.679590 12.733510 8.021989 9.000606 39 H 7.104842 9.676326 9.854769 5.813059 7.718821 40 H 4.908873 7.316133 8.025708 3.644948 5.824913 41 H 6.506693 4.498666 2.585754 2.238045 3.911988 42 H 8.753599 4.499093 2.583111 5.962552 5.904929 43 H 7.248961 2.555797 4.497688 5.740231 5.050120 44 H 3.702384 2.318731 6.393022 3.345340 2.052953 45 H 3.616401 3.891722 6.706951 2.579132 2.052930 46 H 4.228215 4.803658 5.417882 2.552692 5.201494 47 H 3.541141 4.577943 6.408558 3.896052 5.934569 48 H 4.646235 3.727224 4.683931 3.257790 5.184092 6 7 8 9 10 6 N 0.000000 7 N 2.260892 0.000000 8 N 4.822411 6.672078 0.000000 9 N 9.773376 11.989280 7.608861 0.000000 10 C 1.318526 1.356297 6.124543 10.821488 0.000000 11 C 2.202711 1.316014 5.755356 11.718483 2.080451 12 C 2.434902 3.585358 3.287473 9.919618 3.462243 13 C 3.212625 4.412424 2.960517 9.977617 4.228649 14 C 4.648254 5.820817 2.465672 10.013753 5.718325 15 C 5.700042 6.886225 3.136604 10.290205 6.731168 16 C 4.954246 6.458878 1.300604 8.866874 6.173876 17 C 6.426345 8.089242 2.300858 7.743881 7.684747 18 C 5.701523 7.599853 1.376120 6.844971 7.008467 19 C 8.845033 11.070694 6.467126 1.158867 9.948436 20 C 6.175037 8.263948 2.455389 5.378911 7.470337 21 C 7.143102 9.194732 3.725384 4.819617 8.395261 22 C 7.890886 10.021672 4.864666 3.500806 9.095997 23 C 7.788644 10.009637 5.071726 2.586678 8.964395 24 C 6.908301 9.160097 4.230999 3.503763 8.100960 25 C 6.047868 8.253877 2.852549 4.823024 7.313176 26 C 3.666687 4.168510 4.417994 11.335179 4.292096 27 C 4.046951 4.522004 5.181522 11.559970 4.496370 28 C 5.021867 4.951597 6.523579 12.887428 5.169339 29 C 5.617358 5.085152 7.186251 13.940726 5.637036 30 C 5.345950 4.762608 6.661578 13.763191 5.468625 31 C 4.422220 4.293345 5.338258 12.521770 4.818342 32 H 2.093362 2.143891 6.849348 10.830918 1.077111 33 H 3.225294 2.145101 6.092636 12.481309 3.138543 34 H 3.441178 5.353395 2.001060 8.161749 4.678461 35 H 5.075269 5.883976 3.315424 10.918079 6.020530 36 H 7.312455 8.950479 3.339673 7.700196 8.550521 37 H 7.507410 9.423922 4.067270 5.621163 8.739659 38 H 8.739410 10.821872 5.822287 3.478931 9.910474 39 H 7.118649 9.376207 4.866744 3.484938 8.244870 40 H 5.548798 7.730655 2.497074 5.636261 6.806106 41 H 3.979534 4.870715 4.937482 10.789137 4.540052 42 H 6.530795 5.772602 8.255027 14.950419 6.406843 43 H 6.101664 5.247179 7.413231 14.648381 6.134202 44 H 3.278208 3.907051 3.767488 10.646631 4.105195 45 H 2.596550 4.192450 2.685310 8.939467 3.798378 46 H 5.619704 7.053529 2.930211 9.537922 6.699494 47 H 6.658082 7.845085 3.443727 10.479588 7.723106 48 H 5.901780 6.797168 4.136767 11.234259 6.777470 11 12 13 14 15 11 C 0.000000 12 C 2.507492 0.000000 13 C 3.426941 1.547503 0.000000 14 C 4.698552 2.530397 1.561129 0.000000 15 C 5.861104 3.896547 2.548969 1.529006 0.000000 16 C 5.369040 2.891659 2.505610 1.499202 2.477742 17 C 7.061212 4.642960 4.775907 3.903956 4.685739 18 C 6.700553 4.260878 4.244030 3.657668 4.329554 19 C 10.726410 8.843481 8.896620 8.886683 9.195267 20 C 7.537185 5.240655 5.257458 4.914583 5.441779 21 C 8.495668 6.283435 6.501594 6.128406 6.734156 22 C 9.452855 7.360945 7.564907 7.320000 7.836869 23 C 9.557491 7.552610 7.597661 7.512108 7.872126 24 C 8.716404 6.711511 6.566826 6.564445 6.804967 25 C 7.673461 5.513203 5.313544 5.206445 5.503912 26 C 3.272108 2.526763 1.516911 2.515673 3.005898 27 C 3.979682 3.630198 2.524335 3.557449 3.574422 28 C 4.563799 4.767141 3.792832 4.698191 4.578835 29 C 4.595426 5.104092 4.332911 5.070867 5.084122 30 C 3.987308 4.385669 3.832032 4.403618 4.703262 31 C 3.276389 3.084967 2.547518 3.130451 3.707533 32 H 3.119892 4.447628 5.127865 6.640190 7.571823 33 H 1.077384 2.827669 3.677452 4.707321 5.882588 34 H 4.652844 2.617252 1.920180 2.505694 3.040658 35 H 4.650623 2.758513 2.158494 1.090114 2.155236 36 H 7.931892 5.586001 5.826710 4.937435 5.690519 37 H 8.646829 6.439115 6.792920 6.298284 7.021392 38 H 10.263961 8.222225 8.525320 8.251442 8.816782 39 H 9.039218 7.172735 6.907021 7.035365 7.137429 40 H 7.155744 5.029448 4.594318 4.575012 4.723078 41 H 4.471117 3.882941 2.718491 3.785192 3.665333 42 H 5.418769 6.151035 5.412202 6.114643 6.041171 43 H 4.457498 5.044655 4.676066 5.090825 5.453514 44 H 2.653066 1.086915 2.180420 2.667933 4.137288 45 H 3.279073 1.087603 2.157068 2.840149 4.205572 46 H 6.161886 4.167622 2.765954 2.155793 1.088097 47 H 6.755829 4.689157 3.499580 2.165697 1.088619 48 H 5.811348 4.236014 2.803076 2.164681 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.425409 0.000000 18 C 2.222775 1.367128 0.000000 19 C 7.717341 6.598695 5.686110 0.000000 20 C 3.586005 2.530527 1.466151 4.220049 0.000000 21 C 4.711685 3.019421 2.496238 3.709493 1.398137 22 C 5.962646 4.395017 3.763842 2.447144 2.416662 23 C 6.306150 5.195540 4.258304 1.427813 2.792237 24 C 5.521381 4.933850 3.752537 2.448202 2.416610 25 C 4.140991 3.756443 2.478203 3.711444 1.397559 26 C 3.835267 6.192562 5.728594 10.280586 6.745022 27 C 4.832324 7.195250 6.543433 10.566935 7.381753 28 C 6.074867 8.472256 7.887050 11.912200 8.757767 29 C 6.521072 8.908570 8.512577 12.927067 9.528912 30 C 5.824400 8.126215 7.909464 12.702168 9.051467 31 C 4.494983 6.773415 6.558170 11.442452 7.717279 32 H 7.039825 8.459079 7.685559 10.041006 7.979462 33 H 5.485212 7.208797 7.030520 11.452448 8.019823 34 H 2.503649 4.249307 3.238411 7.107525 3.831383 35 H 2.116673 4.255869 4.324773 9.777413 5.690271 36 H 3.480403 1.076056 2.205488 6.594705 2.930950 37 H 4.819565 2.726480 2.720140 4.572628 2.154180 38 H 6.850005 5.056387 4.635803 2.664717 3.396908 39 H 6.159555 5.870831 4.619178 2.667143 3.396641 40 H 3.755855 4.023306 2.673798 4.583905 2.142620 41 H 4.855592 7.116032 6.287209 9.838412 6.944579 42 H 7.578586 9.968323 9.584859 13.950855 10.597862 43 H 6.467112 8.670239 8.595822 13.570300 9.808510 44 H 3.050659 4.666881 4.602599 9.546718 5.747199 45 H 2.621853 3.920371 3.444856 7.860513 4.307028 46 H 2.745752 4.790404 4.148556 8.479583 5.022521 47 H 2.700171 4.528958 4.396953 9.376849 5.560224 48 H 3.427233 5.715103 5.378405 10.156605 6.479556 21 22 23 24 25 21 C 0.000000 22 C 1.381194 0.000000 23 C 2.404696 1.398172 0.000000 24 C 2.780672 2.419160 1.396987 0.000000 25 C 2.407823 2.781465 2.405197 1.382456 0.000000 26 C 8.010465 9.054330 9.017912 7.917454 6.705543 27 C 8.711358 9.629402 9.397462 8.181033 7.086222 28 C 10.088240 11.011405 10.762526 9.527814 8.452519 29 C 10.816252 11.836522 11.716782 10.542324 9.389603 30 C 10.267571 11.381457 11.422407 10.346369 9.112501 31 C 8.909771 10.042625 10.138062 9.111292 7.850405 32 H 8.859823 9.423026 9.178434 8.326378 7.691741 33 H 8.965879 10.018761 10.224562 9.407298 8.281560 34 H 5.161880 6.039037 5.864700 4.735502 3.559286 35 H 6.795800 8.059343 8.379485 7.516659 6.144851 36 H 2.916141 4.237655 5.263264 5.278214 4.283552 37 H 1.081002 2.127646 3.379901 3.861484 3.391662 38 H 2.141451 1.080256 2.149756 3.396617 3.861687 39 H 3.860971 3.396955 2.148863 1.080315 2.142152 40 H 3.384470 3.861223 3.385782 2.138433 1.079797 41 H 8.297476 9.103402 8.738235 7.465158 6.467996 42 H 11.891451 12.903212 12.758009 11.564086 10.430499 43 H 10.972658 12.136870 12.263512 11.238011 9.974242 44 H 6.688030 7.863575 8.214856 7.471907 6.225707 45 H 5.276182 6.330572 6.569913 5.821059 4.656934 46 H 6.378098 7.351727 7.219084 6.058853 4.838093 47 H 6.761569 7.902693 8.040252 7.066863 5.765455 48 H 7.788490 8.875655 8.857940 7.737323 6.466811 26 27 28 29 30 26 C 0.000000 27 C 1.390843 0.000000 28 C 2.398656 1.382612 0.000000 29 C 2.816027 2.424465 1.382412 0.000000 30 C 2.437074 2.783414 2.377692 1.387731 0.000000 31 C 1.389658 2.373258 2.711950 2.385199 1.380110 32 H 5.183492 5.182824 5.782355 6.348291 6.342700 33 H 3.340240 4.224862 4.646639 4.370502 3.508225 34 H 3.183016 3.590408 4.972397 5.854282 5.615973 35 H 2.705439 3.936474 4.874058 4.942966 4.030483 36 H 7.235969 8.264006 9.534047 9.935017 9.104297 37 H 8.304205 9.142917 10.501432 11.113286 10.441480 38 H 10.027498 10.649645 12.032246 12.824592 12.320969 39 H 8.147529 8.229553 9.529034 10.638369 10.582104 40 H 5.892434 6.152746 7.500102 8.492484 8.311947 41 H 2.140567 1.078112 2.142557 3.396468 3.861432 42 H 3.895370 3.394929 2.139103 1.079619 2.158967 43 H 3.399962 3.862727 3.372343 2.159775 1.079916 44 H 2.887011 4.182730 5.160534 5.220507 4.249728 45 H 3.444928 4.433608 5.670267 6.125476 5.452999 46 H 3.359184 3.616830 4.722793 5.487915 5.324353 47 H 3.998257 4.617603 5.529446 5.916083 5.449251 48 H 2.664536 3.043434 3.800999 4.218031 3.951747 31 32 33 34 35 31 C 0.000000 32 H 5.784925 0.000000 33 H 2.897890 4.150035 0.000000 34 H 4.418030 5.319474 5.200113 0.000000 35 H 2.795799 7.020206 4.412448 3.510863 0.000000 36 H 7.755276 9.303822 8.052712 5.284458 5.196719 37 H 9.066089 9.275701 9.017937 5.699314 6.814725 38 H 10.967984 10.217544 10.811883 7.063303 8.930255 39 H 9.418680 8.366544 9.793576 5.001654 8.048071 40 H 7.106826 7.202831 7.770102 2.753659 5.593352 41 H 3.357589 5.080156 4.917400 3.149792 4.415068 42 H 3.376613 7.039589 5.143388 6.903033 5.941015 43 H 2.128566 7.028479 3.755592 6.533559 4.520536 44 H 2.960267 5.149506 2.562769 3.526831 2.457737 45 H 4.132077 4.662043 3.720872 2.376758 3.251339 46 H 4.351160 7.430380 6.361098 2.581167 3.053565 47 H 4.501220 8.586114 6.690167 3.872760 2.513861 48 H 3.199961 7.619245 5.749624 3.675968 2.478450 36 37 38 39 40 36 H 0.000000 37 H 2.283525 0.000000 38 H 4.694986 2.453448 0.000000 39 H 6.291112 4.941749 4.287089 0.000000 40 H 4.752825 4.282705 4.941461 2.469766 0.000000 41 H 8.189368 8.841186 10.147771 7.409341 5.483202 42 H 10.990035 12.191788 13.895924 11.621782 9.513962 43 H 9.595162 11.060941 13.042086 11.527998 9.219977 44 H 5.530443 6.675789 8.660052 8.024351 5.823707 45 H 4.820602 5.442233 7.169109 6.360965 4.323182 46 H 5.807041 6.822088 8.376488 6.278668 3.953196 47 H 5.430799 6.959978 8.834548 7.472903 5.096823 48 H 6.718915 8.081142 9.867302 7.989640 5.618394 41 42 43 44 45 41 H 0.000000 42 H 4.275929 0.000000 43 H 4.940800 2.519933 0.000000 44 H 4.640669 6.229934 4.702389 0.000000 45 H 4.474394 7.182396 6.118840 1.768791 0.000000 46 H 3.382025 6.440493 6.187211 4.648653 4.319715 47 H 4.731608 6.820512 6.074858 4.775411 4.899777 48 H 3.324450 5.108102 4.707136 4.427836 4.770884 46 47 48 46 H 0.000000 47 H 1.770494 0.000000 48 H 1.767593 1.767883 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393420 0.0703520 0.0656438 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.7055183465 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.6656957998 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65150.chk" B after Tr= -0.000025 -0.000016 0.000022 Rot= 1.000000 0.000001 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 2.73D-15 for 2538 2458. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3334 646. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54787844 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 -0.000000228 0.000000501 -0.000000592 2 9 0.000000989 0.000001051 0.000000254 3 9 0.000001065 0.000000742 0.000000412 4 8 0.000000140 -0.000000018 0.000000057 5 7 0.000000574 0.000000175 0.000000671 6 7 0.000000877 -0.000000608 0.000000892 7 7 0.000001175 -0.000000252 0.000001219 8 7 -0.000000428 -0.000000064 -0.000000383 9 7 -0.000002105 -0.000002234 -0.000000525 10 6 0.000000989 -0.000000496 0.000001301 11 6 0.000001095 0.000000080 0.000000970 12 6 0.000000391 -0.000000055 0.000000335 13 6 0.000000305 0.000000579 0.000000102 14 6 0.000000170 0.000000567 -0.000000282 15 6 -0.000000033 0.000000864 -0.000000518 16 6 -0.000000345 0.000000413 -0.000000485 17 6 -0.000000597 0.000000055 -0.000000696 18 6 -0.000000818 -0.000000276 -0.000000347 19 6 -0.000001892 -0.000002037 -0.000000553 20 6 -0.000001030 -0.000000638 -0.000000571 21 6 -0.000001177 -0.000000923 -0.000000571 22 6 -0.000001395 -0.000001351 -0.000000628 23 6 -0.000001695 -0.000001382 -0.000000564 24 6 -0.000001433 -0.000001261 -0.000000427 25 6 -0.000001033 -0.000000943 -0.000000370 26 6 0.000000726 0.000000588 0.000000207 27 6 0.000000709 0.000000549 0.000000282 28 6 0.000000848 0.000000909 0.000000473 29 6 0.000001361 0.000001159 0.000000448 30 6 0.000001316 0.000001223 0.000000425 31 6 0.000000946 0.000001007 0.000000280 32 1 0.000001019 -0.000000816 0.000001416 33 1 0.000001371 0.000000414 0.000000946 34 1 -0.000000144 -0.000000147 -0.000000024 35 1 0.000000295 0.000000897 -0.000000261 36 1 -0.000000837 -0.000000054 -0.000000730 37 1 -0.000001221 -0.000000730 -0.000000607 38 1 -0.000001679 -0.000001497 -0.000000650 39 1 -0.000001440 -0.000001410 -0.000000412 40 1 -0.000000919 -0.000000669 -0.000000479 41 1 0.000000463 0.000000313 0.000000241 42 1 0.000001537 0.000001382 0.000000577 43 1 0.000001512 0.000001518 0.000000467 44 1 0.000000639 0.000000366 0.000000319 45 1 0.000000249 -0.000000130 0.000000294 46 1 -0.000000262 0.000000568 -0.000000586 47 1 -0.000000247 0.000001022 -0.000000833 48 1 0.000000198 0.000001050 -0.000000495 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002234 RMS 0.000000861 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 0.000000045 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= -9.55D-12 DEPred=-2.00D-11 R= 4.77D-01 Trust test= 4.77D-01 RLast= 1.39D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 -1 ITU= -1 0 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00173 0.00196 0.00310 0.00371 0.00691 Eigenvalues --- 0.00860 0.01142 0.01376 0.01700 0.01776 Eigenvalues --- 0.01839 0.01878 0.01945 0.02113 0.02127 Eigenvalues --- 0.02183 0.02194 0.02222 0.02231 0.02237 Eigenvalues --- 0.02247 0.02257 0.02267 0.02281 0.02296 Eigenvalues --- 0.02310 0.02319 0.02320 0.02335 0.02404 Eigenvalues --- 0.02503 0.02589 0.02658 0.03770 0.04565 Eigenvalues --- 0.04861 0.05001 0.05392 0.05463 0.05590 Eigenvalues --- 0.05706 0.06019 0.06601 0.06758 0.07133 Eigenvalues --- 0.07617 0.08081 0.08322 0.09526 0.12798 Eigenvalues --- 0.15292 0.15551 0.15887 0.15922 0.15996 Eigenvalues --- 0.16001 0.16001 0.16003 0.16006 0.16021 Eigenvalues --- 0.16031 0.16130 0.16233 0.16700 0.17182 Eigenvalues --- 0.19021 0.19625 0.20968 0.22059 0.22245 Eigenvalues --- 0.22712 0.23006 0.23139 0.23777 0.24111 Eigenvalues --- 0.24488 0.24647 0.24897 0.25001 0.25008 Eigenvalues --- 0.25607 0.25786 0.26023 0.26425 0.27438 Eigenvalues --- 0.29720 0.29863 0.30634 0.30965 0.32535 Eigenvalues --- 0.33769 0.34294 0.34803 0.34988 0.35047 Eigenvalues --- 0.35136 0.35329 0.35526 0.35894 0.35955 Eigenvalues --- 0.35992 0.36022 0.36034 0.36084 0.36179 Eigenvalues --- 0.36504 0.36575 0.36637 0.37341 0.38356 Eigenvalues --- 0.39233 0.41306 0.41933 0.42929 0.43212 Eigenvalues --- 0.43499 0.44250 0.46140 0.46472 0.47200 Eigenvalues --- 0.47266 0.47540 0.48007 0.48353 0.48635 Eigenvalues --- 0.48856 0.50051 0.51082 0.52332 0.52822 Eigenvalues --- 0.53079 0.53695 0.54955 0.56202 0.60955 Eigenvalues --- 0.64658 0.68365 1.29424 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 163 162 161 160 159 158 157 156 155 154 RFO step: Lambda=-4.85629080D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.41729 0.58271 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.27545 -0.00000 0.00000 -0.00000 -0.00000 3.27545 R2 3.23734 0.00000 0.00000 0.00000 0.00000 3.23734 R3 2.56532 -0.00000 -0.00000 0.00000 -0.00000 2.56532 R4 2.53478 0.00000 0.00000 -0.00000 0.00000 2.53478 R5 2.65006 0.00000 0.00000 -0.00000 0.00000 2.65006 R6 1.83392 0.00000 -0.00000 0.00000 0.00000 1.83392 R7 2.54774 0.00000 0.00000 -0.00000 0.00000 2.54775 R8 2.54093 -0.00000 -0.00000 0.00000 -0.00000 2.54093 R9 2.72097 0.00000 0.00000 0.00000 0.00000 2.72097 R10 2.49165 0.00000 -0.00000 0.00000 -0.00000 2.49165 R11 2.56303 0.00000 -0.00000 0.00000 0.00000 2.56303 R12 2.48691 -0.00000 0.00000 -0.00000 0.00000 2.48691 R13 2.45779 0.00000 0.00000 0.00000 0.00000 2.45779 R14 2.60049 0.00000 -0.00000 0.00000 -0.00000 2.60049 R15 2.18994 -0.00000 -0.00000 -0.00000 -0.00000 2.18994 R16 2.03545 0.00000 0.00000 -0.00000 0.00000 2.03545 R17 2.03596 -0.00000 -0.00000 -0.00000 -0.00000 2.03596 R18 2.92436 -0.00000 -0.00000 0.00000 -0.00000 2.92436 R19 2.05397 -0.00000 0.00000 -0.00000 0.00000 2.05397 R20 2.05527 0.00000 0.00000 0.00000 0.00000 2.05527 R21 2.95011 0.00000 0.00000 -0.00000 0.00000 2.95011 R22 2.86655 -0.00000 -0.00000 0.00000 -0.00000 2.86655 R23 2.88940 -0.00000 -0.00000 0.00000 -0.00000 2.88940 R24 2.83308 -0.00000 -0.00000 -0.00000 -0.00000 2.83308 R25 2.06002 0.00000 0.00000 -0.00000 -0.00000 2.06002 R26 2.05621 -0.00000 -0.00000 0.00000 -0.00000 2.05621 R27 2.05719 0.00000 0.00000 -0.00000 0.00000 2.05719 R28 2.05700 0.00000 0.00000 -0.00000 0.00000 2.05700 R29 2.58350 -0.00000 -0.00000 0.00000 -0.00000 2.58350 R30 2.03345 0.00000 0.00000 -0.00000 0.00000 2.03345 R31 2.77062 -0.00000 -0.00000 0.00000 -0.00000 2.77062 R32 2.69818 0.00000 -0.00000 0.00000 0.00000 2.69818 R33 2.64210 -0.00000 -0.00000 0.00000 -0.00000 2.64210 R34 2.64100 -0.00000 -0.00000 0.00000 -0.00000 2.64100 R35 2.61008 -0.00000 0.00000 -0.00000 0.00000 2.61008 R36 2.04280 0.00000 0.00000 -0.00000 0.00000 2.04280 R37 2.64216 -0.00000 -0.00000 0.00000 -0.00000 2.64216 R38 2.04139 -0.00000 -0.00000 0.00000 -0.00000 2.04139 R39 2.63992 -0.00000 0.00000 0.00000 0.00000 2.63992 R40 2.61246 -0.00000 -0.00000 0.00000 -0.00000 2.61246 R41 2.04150 -0.00000 -0.00000 0.00000 -0.00000 2.04150 R42 2.04052 0.00000 0.00000 0.00000 0.00000 2.04052 R43 2.62831 -0.00000 -0.00000 0.00000 -0.00000 2.62831 R44 2.62607 0.00000 0.00000 -0.00000 0.00000 2.62607 R45 2.61276 -0.00000 0.00000 0.00000 0.00000 2.61276 R46 2.03734 -0.00000 -0.00000 0.00000 -0.00000 2.03734 R47 2.61238 -0.00000 -0.00000 0.00000 -0.00000 2.61238 R48 2.62243 -0.00000 0.00000 -0.00000 0.00000 2.62243 R49 2.04018 -0.00000 -0.00000 0.00000 -0.00000 2.04018 R50 2.60803 -0.00000 -0.00000 -0.00000 -0.00000 2.60803 R51 2.04075 0.00000 0.00000 -0.00000 0.00000 2.04075 A1 1.56128 0.00000 -0.00000 0.00000 0.00000 1.56128 A2 1.86094 -0.00000 0.00000 0.00000 0.00000 1.86094 A3 1.91584 0.00000 0.00000 -0.00000 0.00000 1.91584 A4 2.12337 -0.00000 -0.00000 0.00000 -0.00000 2.12337 A5 2.24138 -0.00000 0.00000 -0.00000 0.00000 2.24138 A6 1.78269 -0.00000 -0.00000 -0.00000 -0.00000 1.78269 A7 1.78443 0.00000 0.00000 -0.00000 0.00000 1.78443 A8 1.95915 0.00000 -0.00000 0.00000 -0.00000 1.95915 A9 2.01394 -0.00000 0.00000 0.00000 0.00000 2.01394 A10 2.12032 0.00000 -0.00000 -0.00000 -0.00000 2.12032 A11 2.14890 0.00000 0.00000 0.00000 0.00000 2.14890 A12 1.92785 -0.00000 -0.00000 0.00000 -0.00000 1.92785 A13 2.13772 0.00000 0.00000 -0.00000 0.00000 2.13772 A14 2.21756 -0.00000 -0.00000 0.00000 -0.00000 2.21756 A15 1.97336 0.00000 0.00000 0.00000 0.00000 1.97336 A16 1.88252 -0.00000 -0.00000 -0.00000 -0.00000 1.88252 A17 1.88178 -0.00000 -0.00000 0.00000 -0.00000 1.88178 A18 1.92858 -0.00000 -0.00000 -0.00000 -0.00000 1.92858 A19 1.89594 -0.00000 -0.00000 -0.00000 -0.00000 1.89594 A20 1.90001 0.00000 0.00000 -0.00000 0.00000 1.90001 A21 1.91750 0.00000 -0.00000 -0.00000 -0.00000 1.91750 A22 1.92777 0.00000 -0.00000 0.00000 -0.00000 1.92777 A23 1.86460 -0.00000 0.00000 0.00000 0.00000 1.86460 A24 1.90197 -0.00000 -0.00000 -0.00000 -0.00000 1.90196 A25 1.93874 0.00000 0.00000 -0.00000 0.00000 1.93874 A26 1.91326 0.00000 -0.00000 0.00000 0.00000 1.91326 A27 1.93988 0.00000 -0.00000 0.00000 -0.00000 1.93988 A28 1.91813 -0.00000 -0.00000 -0.00000 -0.00000 1.91813 A29 1.87935 -0.00000 0.00000 -0.00000 0.00000 1.87935 A30 1.91655 0.00000 0.00000 0.00000 0.00000 1.91655 A31 1.91307 0.00000 0.00000 0.00000 0.00000 1.91307 A32 1.89601 0.00000 0.00000 -0.00000 0.00000 1.89601 A33 1.91589 0.00000 0.00000 -0.00000 0.00000 1.91589 A34 1.92905 -0.00000 -0.00000 0.00000 -0.00000 1.92905 A35 1.92775 0.00000 0.00000 -0.00000 0.00000 1.92775 A36 1.89987 -0.00000 -0.00000 0.00000 -0.00000 1.89987 A37 1.89543 -0.00000 -0.00000 0.00000 -0.00000 1.89542 A38 1.89522 0.00000 0.00000 0.00000 0.00000 1.89522 A39 1.98525 -0.00000 0.00000 -0.00000 0.00000 1.98525 A40 2.14614 0.00000 0.00000 0.00000 0.00000 2.14614 A41 2.15178 -0.00000 -0.00000 0.00000 -0.00000 2.15178 A42 1.92914 0.00000 -0.00000 -0.00000 -0.00000 1.92914 A43 2.10859 0.00000 0.00000 -0.00000 0.00000 2.10859 A44 2.24521 -0.00000 -0.00000 0.00000 -0.00000 2.24521 A45 1.98990 -0.00000 0.00000 -0.00000 0.00000 1.98991 A46 2.08527 -0.00000 0.00000 -0.00000 0.00000 2.08527 A47 2.20796 0.00000 -0.00000 0.00000 -0.00000 2.20796 A48 2.11620 -0.00000 -0.00000 0.00000 -0.00000 2.11620 A49 2.09149 0.00000 -0.00000 0.00000 -0.00000 2.09149 A50 2.07549 -0.00000 0.00000 -0.00000 0.00000 2.07549 A51 2.10841 -0.00000 -0.00000 0.00000 -0.00000 2.10841 A52 2.09659 -0.00000 -0.00000 0.00000 -0.00000 2.09659 A53 2.07805 0.00000 0.00000 -0.00000 0.00000 2.07806 A54 2.09106 0.00000 -0.00000 0.00000 -0.00000 2.09106 A55 2.10181 -0.00000 0.00000 -0.00000 0.00000 2.10181 A56 2.09028 -0.00000 0.00000 -0.00000 0.00000 2.09028 A57 2.09400 -0.00000 0.00000 -0.00000 0.00000 2.09400 A58 2.09695 -0.00000 -0.00000 0.00000 -0.00000 2.09695 A59 2.09222 0.00000 0.00000 -0.00000 0.00000 2.09222 A60 2.09169 0.00000 -0.00000 -0.00000 -0.00000 2.09169 A61 2.09049 -0.00000 -0.00000 0.00000 -0.00000 2.09049 A62 2.10100 0.00000 0.00000 -0.00000 0.00000 2.10100 A63 2.10747 -0.00000 -0.00000 0.00000 -0.00000 2.10747 A64 2.08015 -0.00000 -0.00000 0.00000 -0.00000 2.08015 A65 2.09555 0.00000 0.00000 -0.00000 0.00000 2.09555 A66 2.10180 0.00000 0.00000 -0.00000 0.00000 2.10181 A67 2.13590 -0.00000 -0.00000 0.00000 -0.00000 2.13590 A68 2.04547 0.00000 0.00000 -0.00000 0.00000 2.04547 A69 2.08975 -0.00000 -0.00000 0.00000 -0.00000 2.08975 A70 2.08893 0.00000 0.00000 -0.00000 0.00000 2.08893 A71 2.10449 0.00000 0.00000 -0.00000 0.00000 2.10449 A72 2.07042 -0.00000 -0.00000 0.00000 -0.00000 2.07042 A73 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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 0.000028 0.000004 NO Predicted change in Energy=-2.603236D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901151 8.086281 6.690733 2 9 0 -1.728369 11.014383 3.034130 3 9 0 2.309232 9.219943 -0.088457 4 8 0 1.183024 8.321559 4.465790 5 7 0 1.082105 11.276533 4.991512 6 7 0 2.353302 11.065664 5.388068 7 7 0 2.189113 12.999837 4.228908 8 7 0 -0.473191 7.322539 6.508629 9 7 0 3.562759 4.012998 12.045128 10 6 0 2.973049 12.125787 4.907895 11 6 0 1.006467 12.426896 4.299482 12 6 0 0.044189 10.308588 5.234527 13 6 0 0.064050 9.132851 4.228538 14 6 0 -1.251568 8.307418 4.386444 15 6 0 -1.243536 7.077581 3.477986 16 6 0 -1.419509 7.883121 5.814510 17 6 0 -2.169790 7.365895 8.062212 18 6 0 -0.873570 7.026029 7.791394 19 6 0 2.812862 4.525977 11.325767 20 6 0 0.072005 6.389152 8.713280 21 6 0 -0.186733 6.321748 10.085614 22 6 0 0.705721 5.710483 10.944438 23 6 0 1.886740 5.156826 10.440907 24 6 0 2.159062 5.225015 9.072418 25 6 0 1.257282 5.835940 8.221096 26 6 0 0.181200 9.636755 2.802573 27 6 0 1.215629 9.197572 1.983111 28 6 0 1.303582 9.659259 0.682832 29 6 0 0.394440 10.553037 0.148338 30 6 0 -0.638784 11.002665 0.958325 31 6 0 -0.723226 10.538856 2.255420 32 1 0 4.028624 12.277113 5.059656 33 1 0 0.081382 12.794392 3.887267 34 1 0 1.035049 7.887698 5.321171 35 1 0 -2.084295 8.956774 4.115795 36 1 0 -2.728248 7.215772 8.969673 37 1 0 -1.085727 6.764838 10.490639 38 1 0 0.501045 5.664417 12.004126 39 1 0 3.072607 4.797683 8.685245 40 1 0 1.460729 5.884200 7.161736 41 1 0 1.945487 8.504566 2.369601 42 1 0 0.500680 10.889587 -0.871968 43 1 0 -1.373828 11.707991 0.599935 44 1 0 -0.910518 10.826673 5.195704 45 1 0 0.187958 9.910933 6.236566 46 1 0 -0.383984 6.452760 3.711918 47 1 0 -2.151517 6.493597 3.618076 48 1 0 -1.181187 7.376829 2.433268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829073 0.000000 3 F 8.625004 5.410432 0.000000 4 O 4.656846 4.216297 4.776673 0.000000 5 N 5.378790 3.434942 5.616181 3.003072 0.000000 6 N 6.179235 4.712079 5.779356 3.122542 1.348209 7 N 7.490954 4.551504 5.739483 4.791098 2.185591 8 N 2.551755 5.222770 7.406994 2.813234 4.511614 9 N 9.329700 12.578294 13.263011 9.037322 10.424302 10 C 7.348628 5.181654 5.817913 4.227505 2.074583 11 C 6.310982 3.328007 5.588895 4.112496 1.344604 12 C 3.966637 2.912362 5.886402 2.415820 1.439876 13 C 3.993761 2.859988 4.866710 1.402351 2.492777 14 C 2.842495 3.063290 5.791091 2.435926 3.824628 15 C 3.753253 3.991300 5.470959 2.900247 5.032948 16 C 1.733293 4.198893 7.108841 2.963857 4.295421 17 C 1.713126 6.227995 9.483277 5.008883 5.941137 18 C 2.539030 6.266515 8.776989 4.119177 5.452594 19 C 8.173693 11.466187 12.351982 8.007628 9.417448 20 C 3.976255 7.542338 9.512578 4.796847 6.225621 21 C 4.691147 8.609349 10.869273 6.120286 7.218706 22 C 6.062008 9.830011 11.688127 7.001315 8.158425 23 C 6.750512 10.111396 11.294022 6.797998 8.233721 24 C 6.282119 9.224414 9.995180 5.635801 7.377974 25 C 4.969770 7.914228 9.033645 4.504014 6.329373 26 C 5.198332 2.365994 3.613904 2.345141 2.879575 27 C 6.351736 3.615600 2.342618 2.632899 3.659288 28 C 7.499928 4.069113 1.341349 4.014318 4.607532 29 C 7.729731 3.612056 2.345132 4.923592 4.944964 30 C 6.817925 2.344418 3.600646 4.775942 4.393524 31 C 5.516383 1.357507 4.053282 3.665506 3.359997 32 H 8.261069 6.232191 6.229419 4.908822 3.112520 33 H 6.238688 2.677961 5.791924 4.642687 2.127133 34 H 4.172386 4.758486 5.715111 0.970468 3.405157 35 H 2.838190 2.351688 6.086712 3.346844 4.021722 36 H 2.445659 7.117575 10.556639 6.066777 6.843561 37 H 4.413759 8.606460 11.378513 6.623400 7.436080 38 H 6.758144 10.679572 12.733494 8.021971 9.000569 39 H 7.104839 9.676354 9.854794 5.813091 7.718890 40 H 4.908870 7.316163 8.025736 3.644991 5.824988 41 H 6.506692 4.498666 2.585754 2.238046 3.911988 42 H 8.753595 4.499093 2.583111 5.962552 5.904929 43 H 7.248953 2.555797 4.497688 5.740231 5.050120 44 H 3.702361 2.318732 6.393022 3.345339 2.052953 45 H 3.616381 3.891722 6.706950 2.579131 2.052930 46 H 4.228222 4.803662 5.417892 2.552693 5.201496 47 H 3.541161 4.577941 6.408559 3.896053 5.934569 48 H 4.646247 3.727229 4.683929 3.257783 5.184090 6 7 8 9 10 6 N 0.000000 7 N 2.260892 0.000000 8 N 4.822418 6.672084 0.000000 9 N 9.773399 11.989306 7.608861 0.000000 10 C 1.318526 1.356297 6.124550 10.821514 0.000000 11 C 2.202711 1.316014 5.755361 11.718504 2.080451 12 C 2.434902 3.585358 3.287477 9.919630 3.462243 13 C 3.212625 4.412423 2.960520 9.977622 4.228649 14 C 4.648254 5.820816 2.465671 10.013752 5.718325 15 C 5.700042 6.886224 3.136596 10.290192 6.731167 16 C 4.954244 6.458875 1.300604 8.866873 6.173874 17 C 6.426329 8.089225 2.300858 7.743879 7.684730 18 C 5.701520 7.599849 1.376120 6.844970 7.008464 19 C 8.845054 11.070717 6.467126 1.158867 9.948460 20 C 6.175041 8.263952 2.455389 5.378910 7.470341 21 C 7.143071 9.194701 3.725380 4.819617 8.395228 22 C 7.890864 10.021650 4.864664 3.500806 9.095974 23 C 7.788661 10.009654 5.071725 2.586678 8.964413 24 C 6.908354 9.160150 4.231001 3.503762 8.101017 25 C 6.047919 8.253926 2.852552 4.823024 7.313230 26 C 3.666687 4.168509 4.417995 11.335184 4.292095 27 C 4.046950 4.522001 5.181523 11.559975 4.496368 28 C 5.021866 4.951594 6.523580 12.887432 5.169337 29 C 5.617358 5.085149 7.186252 13.940731 5.637034 30 C 5.345949 4.762606 6.661578 13.763197 5.468624 31 C 4.422220 4.293343 5.338259 12.521775 4.818342 32 H 2.093362 2.143891 6.849356 10.830948 1.077111 33 H 3.225294 2.145101 6.092640 12.481328 3.138543 34 H 3.441183 5.353397 2.001062 8.161753 4.678465 35 H 5.075270 5.883975 3.315424 10.918079 6.020531 36 H 7.312436 8.950458 3.339673 7.700192 8.550501 37 H 7.507347 9.423856 4.067264 5.621163 8.739592 38 H 8.739368 10.821829 5.822284 3.478931 9.910429 39 H 7.118733 9.376290 4.866748 3.484937 8.244961 40 H 5.548888 7.730738 2.497081 5.636261 6.806197 41 H 3.979533 4.870712 4.937484 10.789141 4.540051 42 H 6.530794 5.772599 8.255028 14.950424 6.406841 43 H 6.101664 5.247177 7.413232 14.648387 6.134200 44 H 3.278208 3.907051 3.767491 10.646642 4.105195 45 H 2.596550 4.192450 2.685316 8.939480 3.798378 46 H 5.619706 7.053532 2.930199 9.537903 6.699497 47 H 6.658083 7.845084 3.443722 10.479577 7.723106 48 H 5.901776 6.797166 4.136759 11.234244 6.777466 11 12 13 14 15 11 C 0.000000 12 C 2.507492 0.000000 13 C 3.426940 1.547503 0.000000 14 C 4.698551 2.530397 1.561129 0.000000 15 C 5.861104 3.896547 2.548969 1.529006 0.000000 16 C 5.369037 2.891656 2.505609 1.499202 2.477742 17 C 7.061195 4.642946 4.775902 3.903956 4.685745 18 C 6.700548 4.260873 4.244028 3.657667 4.329552 19 C 10.726429 8.843492 8.896624 8.886681 9.195255 20 C 7.537187 5.240656 5.257458 4.914581 5.441773 21 C 8.495639 6.283412 6.501580 6.128402 6.734157 22 C 9.452835 7.360929 7.564897 7.319996 7.836866 23 C 9.557505 7.552618 7.597665 7.512106 7.872115 24 C 8.716449 6.711543 6.566844 6.564447 6.804950 25 C 7.673504 5.513236 5.313563 5.206448 5.503895 26 C 3.272107 2.526763 1.516911 2.515673 3.005900 27 C 3.979680 3.630198 2.524335 3.557449 3.574425 28 C 4.563797 4.767140 3.792832 4.698192 4.578838 29 C 4.595424 5.104092 4.332911 5.070867 5.084125 30 C 3.987306 4.385669 3.832032 4.403618 4.703265 31 C 3.276387 3.084967 2.547517 3.130451 3.707535 32 H 3.119893 4.447628 5.127864 6.640190 7.571822 33 H 1.077384 2.827669 3.677451 4.707320 5.882589 34 H 4.652846 2.617254 1.920180 2.505693 3.040653 35 H 4.650623 2.758515 2.158494 1.090114 2.155236 36 H 7.931872 5.585985 5.826704 4.937435 5.690527 37 H 8.646768 6.439067 6.792893 6.298275 7.021397 38 H 10.263923 8.222197 8.525302 8.251436 8.816783 39 H 9.039289 7.172785 6.907050 7.035370 7.137407 40 H 7.155817 5.029506 4.594355 4.575018 4.723052 41 H 4.471115 3.882941 2.718491 3.785193 3.665334 42 H 5.418766 6.151035 5.412202 6.114644 6.041174 43 H 4.457496 5.044655 4.676066 5.090824 5.453517 44 H 2.653066 1.086915 2.180419 2.667933 4.137288 45 H 3.279073 1.087603 2.157068 2.840149 4.205570 46 H 6.161889 4.167622 2.765956 2.155793 1.088097 47 H 6.755828 4.689157 3.499580 2.165697 1.088619 48 H 5.811347 4.236013 2.803073 2.164681 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.425409 0.000000 18 C 2.222775 1.367128 0.000000 19 C 7.717340 6.598693 5.686109 0.000000 20 C 3.586004 2.530526 1.466151 4.220048 0.000000 21 C 4.711683 3.019423 2.496237 3.709493 1.398137 22 C 5.962644 4.395017 3.763842 2.447144 2.416661 23 C 6.306149 5.195538 4.258304 1.427813 2.792236 24 C 5.521382 4.933847 3.752536 2.448201 2.416609 25 C 4.140992 3.756439 2.478202 3.711444 1.397559 26 C 3.835266 6.192558 5.728592 10.280591 6.745022 27 C 4.832324 7.195247 6.543433 10.566938 7.381754 28 C 6.074867 8.472254 7.887049 11.912203 8.757767 29 C 6.521071 8.908567 8.512576 12.927071 9.528912 30 C 5.824398 8.126210 7.909462 12.702173 9.051467 31 C 4.494981 6.773409 6.558168 11.442457 7.717279 32 H 7.039824 8.459063 7.685556 10.041033 7.979467 33 H 5.485209 7.208781 7.030515 11.452465 8.019825 34 H 2.503649 4.249303 3.238410 7.107529 3.831384 35 H 2.116673 4.255869 4.324773 9.777413 5.690271 36 H 3.480403 1.076056 2.205487 6.594701 2.930948 37 H 4.819559 2.726485 2.720139 4.572629 2.154179 38 H 6.850002 5.056390 4.635802 2.664717 3.396908 39 H 6.159558 5.870827 4.619178 2.667142 3.396641 40 H 3.755858 4.023300 2.673797 4.583905 2.142620 41 H 4.855594 7.116031 6.287209 9.838416 6.944579 42 H 7.578585 9.968320 9.584857 13.950859 10.597862 43 H 6.467110 8.670233 8.595819 13.570305 9.808509 44 H 3.050654 4.666864 4.602594 9.546728 5.747199 45 H 2.621850 3.920354 3.444851 7.860525 4.307029 46 H 2.745749 4.790405 4.148549 8.479565 5.022509 47 H 2.700174 4.528972 4.396956 9.376838 5.560222 48 H 3.427233 5.715109 5.378402 10.156591 6.479549 21 22 23 24 25 21 C 0.000000 22 C 1.381194 0.000000 23 C 2.404696 1.398172 0.000000 24 C 2.780672 2.419161 1.396987 0.000000 25 C 2.407824 2.781466 2.405197 1.382456 0.000000 26 C 8.010452 9.054320 9.017915 7.917471 6.705561 27 C 8.711346 9.629392 9.397465 8.181049 7.086238 28 C 10.088227 11.011396 10.762528 9.527829 8.452535 29 C 10.816239 11.836512 11.716785 10.542340 9.389619 30 C 10.267557 11.381447 11.422411 10.346385 9.112516 31 C 8.909757 10.042614 10.138065 9.111309 7.850422 32 H 8.859789 9.423002 9.178454 8.326441 7.691798 33 H 8.965852 10.018743 10.224574 9.407338 8.281598 34 H 5.161867 6.039028 5.864703 4.735519 3.559307 35 H 6.795796 8.059340 8.379485 7.516663 6.144855 36 H 2.916145 4.237656 5.263260 5.278207 4.283545 37 H 1.081002 2.127647 3.379902 3.861484 3.391662 38 H 2.141451 1.080256 2.149756 3.396617 3.861688 39 H 3.860971 3.396955 2.148863 1.080315 2.142152 40 H 3.384470 3.861224 3.385782 2.138434 1.079798 41 H 8.297464 9.103392 8.738238 7.465174 6.468013 42 H 11.891438 12.903202 12.758012 11.564101 10.430514 43 H 10.972644 12.136860 12.263515 11.238027 9.974258 44 H 6.688007 7.863560 8.214863 7.471935 6.225735 45 H 5.276155 6.330554 6.569922 5.821094 4.656972 46 H 6.378093 7.351719 7.219067 6.058828 4.838069 47 H 6.761580 7.902700 8.040243 7.066841 5.765433 48 H 7.788487 8.875649 8.857928 7.737305 6.466794 26 27 28 29 30 26 C 0.000000 27 C 1.390842 0.000000 28 C 2.398655 1.382612 0.000000 29 C 2.816027 2.424465 1.382412 0.000000 30 C 2.437074 2.783414 2.377692 1.387731 0.000000 31 C 1.389658 2.373258 2.711950 2.385199 1.380110 32 H 5.183491 5.182822 5.782353 6.348289 6.342699 33 H 3.340239 4.224860 4.646637 4.370500 3.508223 34 H 3.183017 3.590408 4.972397 5.854282 5.615973 35 H 2.705438 3.936473 4.874056 4.942964 4.030482 36 H 7.235964 8.264004 9.534045 9.935013 9.104291 37 H 8.304179 9.142892 10.501407 11.113260 10.441453 38 H 10.027480 10.649628 12.032229 12.824574 12.320951 39 H 8.147557 8.229581 9.529060 10.638396 10.582132 40 H 5.892467 6.152778 7.500131 8.492513 8.311976 41 H 2.140567 1.078112 2.142557 3.396468 3.861432 42 H 3.895370 3.394929 2.139103 1.079619 2.158967 43 H 3.399962 3.862728 3.372343 2.159775 1.079916 44 H 2.887011 4.182730 5.160534 5.220508 4.249729 45 H 3.444928 4.433607 5.670266 6.125476 5.453000 46 H 3.359191 3.616839 4.722803 5.487925 5.324362 47 H 3.998257 4.617604 5.529446 5.916083 5.449250 48 H 2.664536 3.043431 3.800998 4.218033 3.951751 31 32 33 34 35 31 C 0.000000 32 H 5.784924 0.000000 33 H 2.897888 4.150035 0.000000 34 H 4.418031 5.319478 5.200116 0.000000 35 H 2.795798 7.020206 4.412447 3.510863 0.000000 36 H 7.755269 9.303802 8.052693 5.284454 5.196720 37 H 9.066061 9.275631 9.017881 5.699290 6.814717 38 H 10.967965 10.217497 10.811848 7.063288 8.930250 39 H 9.418708 8.366645 9.793639 5.001683 8.048077 40 H 7.106857 7.202928 7.770167 2.753704 5.593359 41 H 3.357589 5.080154 4.917398 3.149792 4.415068 42 H 3.376613 7.039587 5.143386 6.903033 5.941013 43 H 2.128565 7.028478 3.755590 6.533559 4.520534 44 H 2.960268 5.149506 2.562770 3.526833 2.457738 45 H 4.132077 4.662043 3.720873 2.376760 3.251341 46 H 4.351167 7.430383 6.361101 2.581161 3.053565 47 H 4.501219 8.586114 6.690165 3.872758 2.513858 48 H 3.199965 7.619240 5.749624 3.675959 2.478452 36 37 38 39 40 36 H 0.000000 37 H 2.283540 0.000000 38 H 4.694991 2.453449 0.000000 39 H 6.291102 4.941749 4.287088 0.000000 40 H 4.752814 4.282704 4.941461 2.469767 0.000000 41 H 8.189368 8.841164 10.147755 7.409368 5.483235 42 H 10.990032 12.191763 13.895906 11.621808 9.513990 43 H 9.595155 11.060913 13.042067 11.528026 9.220005 44 H 5.530424 6.675743 8.660024 8.024394 5.823756 45 H 4.820583 5.442180 7.169078 6.361018 4.323247 46 H 5.807043 6.822089 8.376484 6.278637 3.953160 47 H 5.430815 6.960001 8.834561 7.472871 5.096785 48 H 6.718923 8.081144 9.867299 7.989617 5.618369 41 42 43 44 45 41 H 0.000000 42 H 4.275929 0.000000 43 H 4.940800 2.519933 0.000000 44 H 4.640669 6.229935 4.702390 0.000000 45 H 4.474393 7.182396 6.118840 1.768791 0.000000 46 H 3.382034 6.440503 6.187219 4.648653 4.319713 47 H 4.731609 6.820511 6.074856 4.775410 4.899777 48 H 3.324445 5.108104 4.707141 4.427837 4.770882 46 47 48 46 H 0.000000 47 H 1.770494 0.000000 48 H 1.767592 1.767883 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393424 0.0703519 0.0656439 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.7056243673 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.6658018164 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65150.chk" B after Tr= 0.000014 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= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3196 389. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2211 207. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54787844 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 -0.000000289 0.000000509 -0.000000557 2 9 0.000000982 0.000001056 0.000000249 3 9 0.000000996 0.000000767 0.000000465 4 8 0.000000105 0.000000023 0.000000083 5 7 0.000000797 -0.000000173 0.000000786 6 7 0.000000565 -0.000000443 0.000000834 7 7 0.000001405 -0.000000181 0.000001319 8 7 -0.000000439 -0.000000006 -0.000000487 9 7 -0.000002150 -0.000002251 -0.000000569 10 6 0.000000944 -0.000000495 0.000001188 11 6 0.000001150 0.000000082 0.000000992 12 6 0.000000502 0.000000167 0.000000362 13 6 0.000000334 0.000000285 0.000000100 14 6 0.000000093 0.000000631 -0.000000281 15 6 -0.000000057 0.000000845 -0.000000559 16 6 -0.000000161 0.000000322 -0.000000349 17 6 -0.000000785 0.000000057 -0.000000639 18 6 -0.000000739 -0.000000197 -0.000000579 19 6 -0.000001840 -0.000001955 -0.000000498 20 6 -0.000000991 -0.000000694 -0.000000454 21 6 -0.000001258 -0.000000924 -0.000000530 22 6 -0.000001532 -0.000001330 -0.000000598 23 6 -0.000001571 -0.000001517 -0.000000497 24 6 -0.000001331 -0.000001273 -0.000000431 25 6 -0.000001065 -0.000000838 -0.000000523 26 6 0.000000661 0.000000644 0.000000251 27 6 0.000000708 0.000000556 0.000000279 28 6 0.000001035 0.000000821 0.000000383 29 6 0.000001292 0.000001192 0.000000463 30 6 0.000001292 0.000001260 0.000000402 31 6 0.000000964 0.000001001 0.000000300 32 1 0.000000971 -0.000000824 0.000001399 33 1 0.000001240 0.000000433 0.000000900 34 1 -0.000000140 -0.000000138 -0.000000043 35 1 0.000000311 0.000000905 -0.000000271 36 1 -0.000000850 -0.000000031 -0.000000763 37 1 -0.000001192 -0.000000799 -0.000000620 38 1 -0.000001699 -0.000001524 -0.000000621 39 1 -0.000001395 -0.000001396 -0.000000435 40 1 -0.000000906 -0.000000651 -0.000000429 41 1 0.000000464 0.000000293 0.000000240 42 1 0.000001540 0.000001386 0.000000557 43 1 0.000001523 0.000001517 0.000000460 44 1 0.000000590 0.000000376 0.000000331 45 1 0.000000224 -0.000000147 0.000000292 46 1 -0.000000247 0.000000573 -0.000000574 47 1 -0.000000222 0.000001026 -0.000000834 48 1 0.000000169 0.000001059 -0.000000493 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002251 RMS 0.000000860 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000099 RMS 0.000000022 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= 2.73D-12 DEPred=-2.60D-11 R=-1.05D-01 Trust test=-1.05D-01 RLast= 8.12D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 ITU= -1 -1 0 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00173 0.00196 0.00310 0.00371 0.00691 Eigenvalues --- 0.00860 0.01142 0.01376 0.01700 0.01776 Eigenvalues --- 0.01839 0.01878 0.01945 0.02113 0.02127 Eigenvalues --- 0.02183 0.02194 0.02222 0.02231 0.02237 Eigenvalues --- 0.02247 0.02257 0.02267 0.02281 0.02296 Eigenvalues --- 0.02310 0.02319 0.02320 0.02335 0.02404 Eigenvalues --- 0.02503 0.02589 0.02658 0.03770 0.04565 Eigenvalues --- 0.04861 0.05001 0.05392 0.05463 0.05590 Eigenvalues --- 0.05706 0.06019 0.06601 0.06758 0.07133 Eigenvalues --- 0.07617 0.08081 0.08322 0.09526 0.12798 Eigenvalues --- 0.15292 0.15551 0.15887 0.15922 0.15996 Eigenvalues --- 0.16001 0.16001 0.16003 0.16006 0.16021 Eigenvalues --- 0.16031 0.16130 0.16233 0.16700 0.17182 Eigenvalues --- 0.19021 0.19625 0.20968 0.22059 0.22245 Eigenvalues --- 0.22712 0.23006 0.23139 0.23777 0.24111 Eigenvalues --- 0.24488 0.24647 0.24897 0.25001 0.25008 Eigenvalues --- 0.25607 0.25786 0.26023 0.26425 0.27438 Eigenvalues --- 0.29720 0.29863 0.30634 0.30965 0.32535 Eigenvalues --- 0.33769 0.34294 0.34803 0.34988 0.35047 Eigenvalues --- 0.35136 0.35329 0.35526 0.35894 0.35955 Eigenvalues --- 0.35992 0.36022 0.36034 0.36084 0.36179 Eigenvalues --- 0.36504 0.36575 0.36637 0.37341 0.38356 Eigenvalues --- 0.39233 0.41306 0.41933 0.42929 0.43212 Eigenvalues --- 0.43499 0.44250 0.46140 0.46472 0.47200 Eigenvalues --- 0.47266 0.47540 0.48007 0.48353 0.48635 Eigenvalues --- 0.48856 0.50051 0.51082 0.52332 0.52822 Eigenvalues --- 0.53079 0.53695 0.54955 0.56202 0.60955 Eigenvalues --- 0.64658 0.68365 1.29424 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 164 163 162 161 160 159 158 157 156 155 RFO step: Lambda=-9.05689038D-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= 1.72891030D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002800 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27545 0.00000 0.00000 0.00000 0.00000 3.27545 R2 3.23734 -0.00000 0.00000 -0.00000 -0.00000 3.23734 R3 2.56532 -0.00000 0.00000 0.00000 0.00000 2.56532 R4 2.53478 -0.00000 0.00000 -0.00000 -0.00000 2.53478 R5 2.65006 -0.00000 0.00000 -0.00000 -0.00000 2.65006 R6 1.83392 -0.00000 0.00000 -0.00000 -0.00000 1.83392 R7 2.54775 -0.00000 0.00000 -0.00000 -0.00000 2.54774 R8 2.54093 0.00000 0.00000 0.00000 0.00000 2.54093 R9 2.72097 -0.00000 0.00000 -0.00000 -0.00000 2.72097 R10 2.49165 -0.00000 0.00000 0.00000 0.00000 2.49165 R11 2.56303 -0.00000 0.00000 -0.00000 -0.00000 2.56303 R12 2.48691 0.00000 0.00000 0.00000 0.00000 2.48691 R13 2.45779 -0.00000 0.00000 -0.00000 -0.00000 2.45779 R14 2.60049 0.00000 0.00000 0.00000 0.00000 2.60049 R15 2.18994 -0.00000 0.00000 -0.00000 -0.00000 2.18994 R16 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R17 2.03596 0.00000 0.00000 0.00000 0.00000 2.03596 R18 2.92436 0.00000 0.00000 0.00000 0.00000 2.92436 R19 2.05397 0.00000 0.00000 0.00000 0.00000 2.05397 R20 2.05527 0.00000 0.00000 -0.00000 -0.00000 2.05527 R21 2.95011 -0.00000 0.00000 -0.00000 -0.00000 2.95011 R22 2.86655 0.00000 0.00000 0.00000 0.00000 2.86655 R23 2.88940 -0.00000 0.00000 0.00000 0.00000 2.88940 R24 2.83308 -0.00000 0.00000 0.00000 0.00000 2.83308 R25 2.06002 0.00000 0.00000 0.00000 0.00000 2.06002 R26 2.05621 -0.00000 0.00000 0.00000 0.00000 2.05621 R27 2.05719 0.00000 0.00000 0.00000 0.00000 2.05719 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58350 0.00000 0.00000 0.00000 0.00000 2.58350 R30 2.03345 -0.00000 0.00000 -0.00000 -0.00000 2.03345 R31 2.77062 0.00000 0.00000 0.00000 0.00000 2.77062 R32 2.69818 -0.00000 0.00000 -0.00000 -0.00000 2.69818 R33 2.64210 0.00000 0.00000 0.00000 0.00000 2.64210 R34 2.64100 0.00000 0.00000 0.00000 0.00000 2.64100 R35 2.61008 -0.00000 0.00000 -0.00000 -0.00000 2.61008 R36 2.04280 -0.00000 0.00000 -0.00000 -0.00000 2.04280 R37 2.64216 0.00000 0.00000 0.00000 0.00000 2.64216 R38 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R39 2.63992 0.00000 0.00000 -0.00000 -0.00000 2.63992 R40 2.61246 0.00000 0.00000 0.00000 0.00000 2.61246 R41 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R42 2.04052 0.00000 0.00000 -0.00000 -0.00000 2.04052 R43 2.62831 0.00000 0.00000 0.00000 0.00000 2.62831 R44 2.62607 0.00000 0.00000 -0.00000 -0.00000 2.62607 R45 2.61276 0.00000 0.00000 -0.00000 -0.00000 2.61276 R46 2.03734 0.00000 0.00000 0.00000 0.00000 2.03734 R47 2.61238 0.00000 0.00000 0.00000 0.00000 2.61238 R48 2.62243 0.00000 0.00000 -0.00000 -0.00000 2.62243 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60803 0.00000 0.00000 0.00000 0.00000 2.60803 R51 2.04075 -0.00000 0.00000 -0.00000 -0.00000 2.04074 A1 1.56128 0.00000 0.00000 -0.00000 -0.00000 1.56128 A2 1.86094 -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 0.000177 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-6.763254D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901160 8.086269 6.690731 2 9 0 -1.728363 11.014393 3.034134 3 9 0 2.309219 9.219928 -0.088463 4 8 0 1.183018 8.321552 4.465787 5 7 0 1.082118 11.276525 4.991510 6 7 0 2.353315 11.065649 5.388065 7 7 0 2.189137 12.999822 4.228906 8 7 0 -0.473194 7.322546 6.508633 9 7 0 3.562771 4.013023 12.045131 10 6 0 2.973068 12.125767 4.907891 11 6 0 1.006487 12.426889 4.299480 12 6 0 0.044196 10.308587 5.234527 13 6 0 0.064047 9.132850 4.228537 14 6 0 -1.251574 8.307425 4.386447 15 6 0 -1.243553 7.077589 3.477986 16 6 0 -1.419513 7.883125 5.814513 17 6 0 -2.169799 7.365881 8.062209 18 6 0 -0.873575 7.026027 7.791395 19 6 0 2.812871 4.525997 11.325770 20 6 0 0.072002 6.389153 8.713282 21 6 0 -0.186757 6.321706 10.085609 22 6 0 0.705700 5.710447 10.944433 23 6 0 1.886745 5.156839 10.440910 24 6 0 2.159089 5.225071 9.072427 25 6 0 1.257305 5.835989 8.221104 26 6 0 0.181197 9.636754 2.802572 27 6 0 1.215621 9.197564 1.983107 28 6 0 1.303573 9.659250 0.682828 29 6 0 0.394435 10.553034 0.148336 30 6 0 -0.638784 11.002668 0.958327 31 6 0 -0.723225 10.538861 2.255422 32 1 0 4.028643 12.277087 5.059651 33 1 0 0.081403 12.794391 3.887267 34 1 0 1.035044 7.887695 5.321170 35 1 0 -2.084298 8.956786 4.115802 36 1 0 -2.728259 7.215753 8.969668 37 1 0 -1.085773 6.764756 10.490631 38 1 0 0.501006 5.664347 12.004117 39 1 0 3.072654 4.797777 8.685259 40 1 0 1.460769 5.884282 7.161750 41 1 0 1.945476 8.504553 2.369596 42 1 0 0.500675 10.889583 -0.871970 43 1 0 -1.373824 11.707999 0.599938 44 1 0 -0.910508 10.826679 5.195705 45 1 0 0.187964 9.910932 6.236565 46 1 0 -0.384000 6.452766 3.711910 47 1 0 -2.151535 6.493608 3.618081 48 1 0 -1.181212 7.376840 2.433268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829086 0.000000 3 F 8.625005 5.410433 0.000000 4 O 4.656850 4.216297 4.776672 0.000000 5 N 5.378810 3.434943 5.616181 3.003071 0.000000 6 N 6.179252 4.712081 5.779358 3.122540 1.348208 7 N 7.490976 4.551507 5.739486 4.791096 2.185591 8 N 2.551755 5.222770 7.406993 2.813231 4.511608 9 N 9.329702 12.578288 13.263007 9.037317 10.424283 10 C 7.348647 5.181656 5.817916 4.227504 2.074583 11 C 6.311004 3.328010 5.588895 4.112495 1.344604 12 C 3.966655 2.912362 5.886402 2.415821 1.439876 13 C 3.993769 2.859989 4.866710 1.402351 2.492777 14 C 2.842494 3.063291 5.791090 2.435926 3.824628 15 C 3.753242 3.991299 5.470956 2.900249 5.032948 16 C 1.733293 4.198897 7.108840 2.963857 4.295423 17 C 1.713126 6.228005 9.483277 5.008887 5.941153 18 C 2.539031 6.266519 8.776989 4.119178 5.452598 19 C 8.173694 11.466181 12.351978 8.007623 9.417431 20 C 3.976255 7.542338 9.512577 4.796846 6.225618 21 C 4.691147 8.609364 10.869283 6.120300 7.218734 22 C 6.062009 9.830022 11.688136 7.001326 8.158444 23 C 6.750514 10.111393 11.294019 6.797995 8.233708 24 C 6.282121 9.224398 9.995165 5.635783 7.377930 25 C 4.969772 7.914211 9.033630 4.503993 6.329329 26 C 5.198337 2.365994 3.613904 2.345140 2.879576 27 C 6.351739 3.615600 2.342618 2.632899 3.659288 28 C 7.499930 4.069114 1.341349 4.014317 4.607533 29 C 7.729736 3.612056 2.345132 4.923592 4.944965 30 C 6.817932 2.344418 3.600646 4.775942 4.393525 31 C 5.516392 1.357507 4.053282 3.665506 3.359998 32 H 8.261087 6.232193 6.229424 4.908820 3.112520 33 H 6.238711 2.677962 5.791923 4.642686 2.127133 34 H 4.172389 4.758486 5.715111 0.970468 3.405153 35 H 2.838190 2.351689 6.086713 3.346844 4.021721 36 H 2.445658 7.117585 10.556639 6.066781 6.843580 37 H 4.413758 8.606490 11.378535 6.623426 7.436138 38 H 6.758144 10.679591 12.733509 8.021988 9.000605 39 H 7.104842 9.676326 9.854768 5.813059 7.718821 40 H 4.908873 7.316134 8.025708 3.644948 5.824913 41 H 6.506693 4.498666 2.585754 2.238045 3.911988 42 H 8.753599 4.499093 2.583111 5.962552 5.904930 43 H 7.248962 2.555797 4.497688 5.740231 5.050121 44 H 3.702384 2.318731 6.393021 3.345340 2.052953 45 H 3.616400 3.891722 6.706951 2.579132 2.052930 46 H 4.228215 4.803658 5.417882 2.552692 5.201493 47 H 3.541141 4.577943 6.408558 3.896052 5.934569 48 H 4.646235 3.727224 4.683930 3.257790 5.184091 6 7 8 9 10 6 N 0.000000 7 N 2.260892 0.000000 8 N 4.822410 6.672078 0.000000 9 N 9.773374 11.989279 7.608861 0.000000 10 C 1.318526 1.356297 6.124542 10.821486 0.000000 11 C 2.202711 1.316014 5.755356 11.718483 2.080451 12 C 2.434902 3.585358 3.287473 9.919619 3.462243 13 C 3.212625 4.412424 2.960517 9.977616 4.228649 14 C 4.648253 5.820817 2.465672 10.013753 5.718325 15 C 5.700042 6.886224 3.136603 10.290204 6.731168 16 C 4.954245 6.458878 1.300604 8.866874 6.173876 17 C 6.426343 8.089242 2.300858 7.743881 7.684745 18 C 5.701522 7.599853 1.376120 6.844971 7.008466 19 C 8.845032 11.070693 6.467126 1.158867 9.948434 20 C 6.175035 8.263948 2.455389 5.378911 7.470335 21 C 7.143100 9.194731 3.725384 4.819617 8.395259 22 C 7.890884 10.021671 4.864666 3.500806 9.095995 23 C 7.788643 10.009636 5.071725 2.586678 8.964393 24 C 6.908299 9.160097 4.230999 3.503763 8.100959 25 C 6.047867 8.253876 2.852549 4.823024 7.313175 26 C 3.666688 4.168510 4.417994 11.335179 4.292097 27 C 4.046952 4.522003 5.181522 11.559970 4.496371 28 C 5.021869 4.951597 6.523579 12.887427 5.169340 29 C 5.617360 5.085152 7.186251 13.940725 5.637038 30 C 5.345951 4.762609 6.661578 13.763191 5.468627 31 C 4.422222 4.293346 5.338258 12.521770 4.818344 32 H 2.093362 2.143891 6.849347 10.830915 1.077111 33 H 3.225294 2.145101 6.092637 12.481309 3.138543 34 H 3.441178 5.353393 2.001060 8.161749 4.678460 35 H 5.075269 5.883977 3.315424 10.918079 6.020531 36 H 7.312453 8.950479 3.339673 7.700196 8.550520 37 H 7.507408 9.423921 4.067270 5.621162 8.739657 38 H 8.739408 10.821871 5.822287 3.478930 9.910471 39 H 7.118648 9.376206 4.866744 3.484938 8.244869 40 H 5.548798 7.730654 2.497074 5.636261 6.806105 41 H 3.979535 4.870714 4.937482 10.789137 4.540053 42 H 6.530797 5.772603 8.255027 14.950418 6.406846 43 H 6.101666 5.247181 7.413231 14.648381 6.134204 44 H 3.278208 3.907051 3.767489 10.646632 4.105195 45 H 2.596550 4.192450 2.685310 8.939468 3.798378 46 H 5.619704 7.053529 2.930211 9.537921 6.699494 47 H 6.658082 7.845085 3.443727 10.479588 7.723106 48 H 5.901780 6.797168 4.136766 11.234258 6.777470 11 12 13 14 15 11 C 0.000000 12 C 2.507493 0.000000 13 C 3.426940 1.547503 0.000000 14 C 4.698552 2.530397 1.561129 0.000000 15 C 5.861104 3.896547 2.548969 1.529006 0.000000 16 C 5.369040 2.891660 2.505610 1.499202 2.477742 17 C 7.061213 4.642960 4.775907 3.903956 4.685739 18 C 6.700553 4.260878 4.244030 3.657668 4.329554 19 C 10.726410 8.843481 8.896620 8.886683 9.195266 20 C 7.537185 5.240656 5.257458 4.914582 5.441778 21 C 8.495668 6.283435 6.501594 6.128406 6.734156 22 C 9.452855 7.360945 7.564907 7.320000 7.836868 23 C 9.557491 7.552610 7.597661 7.512108 7.872125 24 C 8.716404 6.711512 6.566826 6.564445 6.804967 25 C 7.673461 5.513204 5.313544 5.206445 5.503911 26 C 3.272108 2.526763 1.516911 2.515673 3.005898 27 C 3.979681 3.630198 2.524335 3.557449 3.574422 28 C 4.563798 4.767141 3.792832 4.698191 4.578835 29 C 4.595425 5.104092 4.332911 5.070867 5.084121 30 C 3.987308 4.385669 3.832032 4.403618 4.703262 31 C 3.276389 3.084967 2.547518 3.130451 3.707533 32 H 3.119892 4.447628 5.127865 6.640190 7.571823 33 H 1.077384 2.827669 3.677451 4.707321 5.882588 34 H 4.652843 2.617252 1.920180 2.505694 3.040658 35 H 4.650624 2.758513 2.158494 1.090114 2.155236 36 H 7.931893 5.586001 5.826710 4.937435 5.690519 37 H 8.646829 6.439115 6.792920 6.298284 7.021392 38 H 10.263961 8.222225 8.525320 8.251442 8.816782 39 H 9.039217 7.172736 6.907021 7.035365 7.137428 40 H 7.155744 5.029448 4.594318 4.575012 4.723077 41 H 4.471115 3.882941 2.718491 3.785192 3.665332 42 H 5.418768 6.151035 5.412202 6.114643 6.041171 43 H 4.457499 5.044655 4.676066 5.090825 5.453514 44 H 2.653066 1.086915 2.180420 2.667934 4.137288 45 H 3.279073 1.087603 2.157068 2.840148 4.205571 46 H 6.161886 4.167622 2.765954 2.155793 1.088097 47 H 6.755829 4.689157 3.499580 2.165697 1.088619 48 H 5.811348 4.236014 2.803075 2.164681 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.425409 0.000000 18 C 2.222775 1.367128 0.000000 19 C 7.717341 6.598695 5.686110 0.000000 20 C 3.586005 2.530527 1.466151 4.220049 0.000000 21 C 4.711685 3.019421 2.496238 3.709493 1.398137 22 C 5.962646 4.395017 3.763842 2.447144 2.416661 23 C 6.306150 5.195540 4.258304 1.427813 2.792237 24 C 5.521381 4.933851 3.752537 2.448202 2.416610 25 C 4.140991 3.756443 2.478203 3.711444 1.397559 26 C 3.835267 6.192562 5.728594 10.280586 6.745022 27 C 4.832323 7.195249 6.543433 10.566934 7.381753 28 C 6.074867 8.472256 7.887050 11.912199 8.757767 29 C 6.521072 8.908570 8.512577 12.927066 9.528911 30 C 5.824400 8.126215 7.909464 12.702168 9.051467 31 C 4.494983 6.773415 6.558170 11.442452 7.717280 32 H 7.039824 8.459077 7.685558 10.041003 7.979460 33 H 5.485213 7.208798 7.030521 11.452449 8.019824 34 H 2.503649 4.249307 3.238411 7.107525 3.831383 35 H 2.116673 4.255869 4.324773 9.777413 5.690271 36 H 3.480403 1.076056 2.205488 6.594705 2.930950 37 H 4.819565 2.726480 2.720140 4.572628 2.154180 38 H 6.850005 5.056387 4.635803 2.664717 3.396908 39 H 6.159555 5.870832 4.619178 2.667142 3.396641 40 H 3.755855 4.023306 2.673798 4.583905 2.142620 41 H 4.855592 7.116032 6.287208 9.838412 6.944578 42 H 7.578586 9.968323 9.584859 13.950855 10.597862 43 H 6.467112 8.670239 8.595822 13.570300 9.808510 44 H 3.050659 4.666881 4.602600 9.546719 5.747200 45 H 2.621852 3.920370 3.444856 7.860513 4.307028 46 H 2.745752 4.790403 4.148555 8.479581 5.022520 47 H 2.700171 4.528959 4.396953 9.376848 5.560224 48 H 3.427233 5.715103 5.378404 10.156604 6.479556 21 22 23 24 25 21 C 0.000000 22 C 1.381194 0.000000 23 C 2.404696 1.398172 0.000000 24 C 2.780672 2.419160 1.396987 0.000000 25 C 2.407823 2.781465 2.405197 1.382456 0.000000 26 C 8.010465 9.054330 9.017911 7.917454 6.705543 27 C 8.711358 9.629401 9.397462 8.181032 7.086221 28 C 10.088239 11.011405 10.762525 9.527813 8.452519 29 C 10.816252 11.836522 11.716782 10.542324 9.389603 30 C 10.267571 11.381457 11.422407 10.346369 9.112501 31 C 8.909771 10.042625 10.138062 9.111292 7.850405 32 H 8.859820 9.423023 9.178431 8.326376 7.691739 33 H 8.965880 10.018762 10.224563 9.407299 8.281561 34 H 5.161880 6.039037 5.864700 4.735502 3.559286 35 H 6.795800 8.059343 8.379485 7.516659 6.144851 36 H 2.916141 4.237655 5.263264 5.278214 4.283552 37 H 1.081002 2.127646 3.379901 3.861484 3.391662 38 H 2.141451 1.080256 2.149756 3.396617 3.861687 39 H 3.860971 3.396955 2.148863 1.080315 2.142152 40 H 3.384470 3.861223 3.385782 2.138433 1.079797 41 H 8.297475 9.103401 8.738235 7.465158 6.467996 42 H 11.891451 12.903211 12.758009 11.564085 10.430499 43 H 10.972658 12.136870 12.263512 11.238011 9.974243 44 H 6.688031 7.863576 8.214857 7.471908 6.225708 45 H 5.276182 6.330572 6.569913 5.821060 4.656935 46 H 6.378097 7.351727 7.219083 6.058852 4.838092 47 H 6.761569 7.902693 8.040251 7.066862 5.765455 48 H 7.788490 8.875654 8.857939 7.737322 6.466810 26 27 28 29 30 26 C 0.000000 27 C 1.390843 0.000000 28 C 2.398656 1.382612 0.000000 29 C 2.816027 2.424465 1.382412 0.000000 30 C 2.437074 2.783414 2.377692 1.387731 0.000000 31 C 1.389658 2.373258 2.711950 2.385199 1.380110 32 H 5.183493 5.182825 5.782357 6.348294 6.342703 33 H 3.340238 4.224859 4.646637 4.370500 3.508224 34 H 3.183016 3.590407 4.972397 5.854282 5.615973 35 H 2.705439 3.936474 4.874058 4.942966 4.030483 36 H 7.235969 8.264006 9.534047 9.935017 9.104297 37 H 8.304205 9.142916 10.501431 11.113286 10.441481 38 H 10.027498 10.649644 12.032246 12.824591 12.320969 39 H 8.147529 8.229553 9.529033 10.638369 10.582104 40 H 5.892434 6.152745 7.500101 8.492484 8.311947 41 H 2.140567 1.078112 2.142557 3.396468 3.861432 42 H 3.895370 3.394929 2.139103 1.079619 2.158967 43 H 3.399962 3.862728 3.372343 2.159775 1.079916 44 H 2.887010 4.182730 5.160533 5.220507 4.249728 45 H 3.444928 4.433608 5.670267 6.125476 5.453000 46 H 3.359185 3.616831 4.722794 5.487915 5.324354 47 H 3.998257 4.617603 5.529446 5.916083 5.449251 48 H 2.664536 3.043433 3.800998 4.218031 3.951747 31 32 33 34 35 31 C 0.000000 32 H 5.784927 0.000000 33 H 2.897889 4.150035 0.000000 34 H 4.418030 5.319473 5.200113 0.000000 35 H 2.795799 7.020206 4.412448 3.510863 0.000000 36 H 7.755276 9.303820 8.052714 5.284458 5.196719 37 H 9.066089 9.275699 9.017938 5.699314 6.814726 38 H 10.967984 10.217541 10.811884 7.063303 8.930255 39 H 9.418680 8.366542 9.793576 5.001654 8.048071 40 H 7.106826 7.202830 7.770103 2.753660 5.593352 41 H 3.357589 5.080157 4.917398 3.149792 4.415068 42 H 3.376613 7.039592 5.143386 6.903033 5.941015 43 H 2.128565 7.028482 3.755592 6.533559 4.520536 44 H 2.960267 5.149506 2.562770 3.526832 2.457738 45 H 4.132077 4.662042 3.720873 2.376759 3.251339 46 H 4.351160 7.430380 6.361097 2.581167 3.053565 47 H 4.501220 8.586114 6.690167 3.872760 2.513860 48 H 3.199961 7.619245 5.749623 3.675967 2.478450 36 37 38 39 40 36 H 0.000000 37 H 2.283525 0.000000 38 H 4.694986 2.453448 0.000000 39 H 6.291112 4.941749 4.287088 0.000000 40 H 4.752825 4.282705 4.941461 2.469766 0.000000 41 H 8.189368 8.841186 10.147771 7.409340 5.483202 42 H 10.990035 12.191788 13.895924 11.621781 9.513962 43 H 9.595162 11.060941 13.042086 11.527998 9.219977 44 H 5.530443 6.675790 8.660052 8.024352 5.823708 45 H 4.820601 5.442233 7.169109 6.360966 4.323183 46 H 5.807040 6.822088 8.376487 6.278666 3.953194 47 H 5.430799 6.959978 8.834548 7.472903 5.096823 48 H 6.718915 8.081141 9.867301 7.989639 5.618392 41 42 43 44 45 41 H 0.000000 42 H 4.275929 0.000000 43 H 4.940800 2.519933 0.000000 44 H 4.640669 6.229934 4.702389 0.000000 45 H 4.474394 7.182397 6.118840 1.768791 0.000000 46 H 3.382025 6.440493 6.187212 4.648653 4.319715 47 H 4.731608 6.820511 6.074857 4.775411 4.899777 48 H 3.324450 5.108102 4.707136 4.427836 4.770884 46 47 48 46 H 0.000000 47 H 1.770494 0.000000 48 H 1.767593 1.767883 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393420 0.0703520 0.0656438 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.7055225874 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.6657000408 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65150.chk" B after Tr= -0.000014 -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= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 2.76D-15 for 882 669. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 3184 2636. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54787844 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 -0.000000267 0.000000526 -0.000000620 2 9 0.000000993 0.000001053 0.000000247 3 9 0.000001054 0.000000747 0.000000419 4 8 0.000000117 -0.000000018 0.000000084 5 7 0.000000634 0.000000164 0.000000638 6 7 0.000000834 -0.000000590 0.000000932 7 7 0.000001123 -0.000000233 0.000001216 8 7 -0.000000459 -0.000000079 -0.000000289 9 7 -0.000002056 -0.000002286 -0.000000481 10 6 0.000001008 -0.000000539 0.000001284 11 6 0.000001084 0.000000099 0.000000980 12 6 0.000000412 -0.000000023 0.000000339 13 6 0.000000319 0.000000522 0.000000086 14 6 0.000000150 0.000000601 -0.000000295 15 6 -0.000000050 0.000000852 -0.000000538 16 6 -0.000000324 0.000000410 -0.000000504 17 6 -0.000000535 0.000000023 -0.000000675 18 6 -0.000000746 -0.000000291 -0.000000366 19 6 -0.000001936 -0.000001965 -0.000000587 20 6 -0.000001045 -0.000000632 -0.000000607 21 6 -0.000001208 -0.000000901 -0.000000634 22 6 -0.000001442 -0.000001344 -0.000000583 23 6 -0.000001636 -0.000001438 -0.000000558 24 6 -0.000001425 -0.000001251 -0.000000481 25 6 -0.000001081 -0.000000903 -0.000000374 26 6 0.000000715 0.000000608 0.000000187 27 6 0.000000686 0.000000565 0.000000291 28 6 0.000000883 0.000000892 0.000000466 29 6 0.000001349 0.000001162 0.000000455 30 6 0.000001305 0.000001232 0.000000432 31 6 0.000000972 0.000000978 0.000000287 32 1 0.000001024 -0.000000817 0.000001415 33 1 0.000001387 0.000000403 0.000000960 34 1 -0.000000137 -0.000000143 -0.000000035 35 1 0.000000302 0.000000894 -0.000000262 36 1 -0.000000841 -0.000000051 -0.000000733 37 1 -0.000001210 -0.000000741 -0.000000603 38 1 -0.000001683 -0.000001500 -0.000000629 39 1 -0.000001435 -0.000001411 -0.000000411 40 1 -0.000000920 -0.000000674 -0.000000438 41 1 0.000000457 0.000000314 0.000000238 42 1 0.000001539 0.000001384 0.000000569 43 1 0.000001512 0.000001520 0.000000464 44 1 0.000000636 0.000000360 0.000000323 45 1 0.000000242 -0.000000126 0.000000293 46 1 -0.000000256 0.000000566 -0.000000583 47 1 -0.000000235 0.000001030 -0.000000834 48 1 0.000000193 0.000001048 -0.000000485 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002286 RMS 0.000000861 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000198 RMS 0.000000042 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= 1.73D-11 DEPred=-6.76D-12 R=-2.56D+00 Trust test=-2.56D+00 RLast= 8.00D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 -1 ITU= -1 -1 -1 0 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00173 0.00196 0.00310 0.00371 0.00691 Eigenvalues --- 0.00860 0.01142 0.01376 0.01700 0.01776 Eigenvalues --- 0.01839 0.01878 0.01945 0.02113 0.02127 Eigenvalues --- 0.02183 0.02194 0.02222 0.02231 0.02237 Eigenvalues --- 0.02247 0.02257 0.02267 0.02281 0.02296 Eigenvalues --- 0.02310 0.02319 0.02320 0.02335 0.02404 Eigenvalues --- 0.02503 0.02589 0.02658 0.03770 0.04565 Eigenvalues --- 0.04861 0.05001 0.05392 0.05463 0.05590 Eigenvalues --- 0.05706 0.06019 0.06601 0.06758 0.07133 Eigenvalues --- 0.07617 0.08081 0.08322 0.09526 0.12798 Eigenvalues --- 0.15292 0.15551 0.15887 0.15922 0.15996 Eigenvalues --- 0.16001 0.16001 0.16003 0.16006 0.16021 Eigenvalues --- 0.16031 0.16130 0.16233 0.16700 0.17182 Eigenvalues --- 0.19021 0.19625 0.20968 0.22059 0.22245 Eigenvalues --- 0.22712 0.23006 0.23139 0.23777 0.24111 Eigenvalues --- 0.24488 0.24647 0.24897 0.25001 0.25008 Eigenvalues --- 0.25607 0.25786 0.26023 0.26425 0.27438 Eigenvalues --- 0.29720 0.29863 0.30634 0.30965 0.32535 Eigenvalues --- 0.33769 0.34294 0.34803 0.34988 0.35047 Eigenvalues --- 0.35136 0.35329 0.35526 0.35894 0.35955 Eigenvalues --- 0.35992 0.36022 0.36034 0.36084 0.36179 Eigenvalues --- 0.36504 0.36575 0.36637 0.37341 0.38356 Eigenvalues --- 0.39233 0.41306 0.41933 0.42929 0.43212 Eigenvalues --- 0.43499 0.44250 0.46140 0.46472 0.47200 Eigenvalues --- 0.47266 0.47540 0.48007 0.48353 0.48635 Eigenvalues --- 0.48856 0.50051 0.51082 0.52332 0.52822 Eigenvalues --- 0.53079 0.53695 0.54955 0.56202 0.60955 Eigenvalues --- 0.64658 0.68365 1.29424 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 165 164 163 162 161 160 159 158 157 156 RFO step: Lambda=-3.62282737D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72891029D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005742 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27545 -0.00000 0.00000 -0.00000 -0.00000 3.27545 R2 3.23734 0.00000 0.00000 0.00000 0.00000 3.23734 R3 2.56532 -0.00000 0.00000 -0.00000 -0.00000 2.56532 R4 2.53478 0.00000 0.00000 0.00000 0.00000 2.53478 R5 2.65006 0.00000 0.00000 0.00000 0.00000 2.65006 R6 1.83392 0.00000 0.00000 0.00000 0.00000 1.83392 R7 2.54774 0.00000 0.00000 0.00000 0.00000 2.54775 R8 2.54093 -0.00000 0.00000 -0.00000 -0.00000 2.54093 R9 2.72097 0.00000 0.00000 0.00000 0.00000 2.72097 R10 2.49165 0.00000 0.00000 -0.00000 -0.00000 2.49165 R11 2.56303 0.00000 0.00000 0.00000 0.00000 2.56303 R12 2.48691 -0.00000 0.00000 -0.00000 -0.00000 2.48691 R13 2.45779 0.00000 0.00000 0.00000 0.00000 2.45779 R14 2.60049 -0.00000 0.00000 -0.00000 -0.00000 2.60049 R15 2.18994 0.00000 0.00000 -0.00000 -0.00000 2.18994 R16 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R17 2.03596 -0.00000 0.00000 -0.00000 -0.00000 2.03596 R18 2.92436 -0.00000 0.00000 -0.00000 -0.00000 2.92436 R19 2.05397 -0.00000 0.00000 0.00000 0.00000 2.05397 R20 2.05527 0.00000 0.00000 0.00000 0.00000 2.05527 R21 2.95011 0.00000 0.00000 0.00000 0.00000 2.95011 R22 2.86655 -0.00000 0.00000 -0.00000 -0.00000 2.86655 R23 2.88940 -0.00000 0.00000 -0.00000 -0.00000 2.88940 R24 2.83308 0.00000 0.00000 -0.00000 -0.00000 2.83308 R25 2.06002 -0.00000 0.00000 -0.00000 -0.00000 2.06002 R26 2.05621 -0.00000 0.00000 -0.00000 -0.00000 2.05621 R27 2.05719 0.00000 0.00000 0.00000 0.00000 2.05719 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58350 -0.00000 0.00000 -0.00000 -0.00000 2.58350 R30 2.03345 0.00000 0.00000 0.00000 0.00000 2.03345 R31 2.77062 -0.00000 0.00000 -0.00000 -0.00000 2.77062 R32 2.69818 0.00000 0.00000 0.00000 0.00000 2.69818 R33 2.64210 -0.00000 0.00000 -0.00000 -0.00000 2.64210 R34 2.64100 -0.00000 0.00000 -0.00000 -0.00000 2.64100 R35 2.61008 0.00000 0.00000 0.00000 0.00000 2.61008 R36 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 R37 2.64216 -0.00000 0.00000 -0.00000 -0.00000 2.64216 R38 2.04139 -0.00000 0.00000 -0.00000 -0.00000 2.04139 R39 2.63992 -0.00000 0.00000 0.00000 0.00000 2.63992 R40 2.61246 -0.00000 0.00000 -0.00000 -0.00000 2.61246 R41 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R42 2.04052 0.00000 0.00000 0.00000 0.00000 2.04052 R43 2.62831 -0.00000 0.00000 -0.00000 -0.00000 2.62831 R44 2.62607 -0.00000 0.00000 0.00000 0.00000 2.62607 R45 2.61276 -0.00000 0.00000 0.00000 0.00000 2.61276 R46 2.03734 -0.00000 0.00000 -0.00000 -0.00000 2.03734 R47 2.61238 -0.00000 0.00000 -0.00000 -0.00000 2.61238 R48 2.62243 -0.00000 0.00000 0.00000 0.00000 2.62243 R49 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60803 -0.00000 0.00000 -0.00000 -0.00000 2.60803 R51 2.04074 0.00000 0.00000 0.00000 0.00000 2.04075 A1 1.56128 0.00000 0.00000 0.00000 0.00000 1.56128 A2 1.86094 -0.00000 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0.00000 -0.00000 -0.00000 -0.01415 D103 -0.00351 0.00000 0.00000 -0.00000 -0.00000 -0.00351 D104 3.13152 -0.00000 0.00000 -0.00000 -0.00000 3.13152 D105 0.03077 -0.00000 0.00000 0.00000 0.00000 0.03077 D106 -3.13430 -0.00000 0.00000 -0.00000 -0.00000 -3.13430 D107 -3.11499 0.00000 0.00000 0.00000 0.00000 -3.11498 D108 0.00313 -0.00000 0.00000 0.00000 0.00000 0.00313 D109 -3.14026 -0.00000 0.00000 -0.00000 -0.00000 -3.14026 D110 -0.00066 -0.00000 0.00000 0.00000 0.00000 -0.00066 D111 0.00795 0.00000 0.00000 0.00000 0.00000 0.00795 D112 -3.13564 0.00000 0.00000 0.00000 0.00000 -3.13564 D113 -3.13826 0.00000 0.00000 0.00000 0.00000 -3.13826 D114 -0.00363 0.00000 0.00000 0.00000 0.00000 -0.00363 D115 0.00534 -0.00000 0.00000 -0.00000 -0.00000 0.00533 D116 3.13996 -0.00000 0.00000 -0.00000 -0.00000 3.13996 D117 -0.00564 0.00000 0.00000 0.00000 0.00000 -0.00564 D118 3.13151 0.00000 0.00000 -0.00000 -0.00000 3.13151 D119 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D120 -0.00302 0.00000 0.00000 -0.00000 -0.00000 -0.00302 D121 3.11986 -0.00000 0.00000 -0.00000 -0.00000 3.11986 D122 0.00151 -0.00000 0.00000 -0.00000 -0.00000 0.00151 D123 -0.01739 -0.00000 0.00000 -0.00000 -0.00000 -0.01739 D124 -3.13574 0.00000 0.00000 0.00000 0.00000 -3.13574 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000363 0.000006 NO RMS Displacement 0.000057 0.000004 NO Predicted change in Energy=-2.848066D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901141 8.086295 6.690736 2 9 0 -1.728375 11.014372 3.034125 3 9 0 2.309246 9.219959 -0.088450 4 8 0 1.183030 8.321566 4.465793 5 7 0 1.082090 11.276541 4.991514 6 7 0 2.353289 11.065681 5.388073 7 7 0 2.189090 12.999851 4.228910 8 7 0 -0.473188 7.322531 6.508626 9 7 0 3.562747 4.012972 12.045123 10 6 0 2.973030 12.125807 4.907900 11 6 0 1.006447 12.426902 4.299482 12 6 0 0.044181 10.308588 5.234527 13 6 0 0.064052 9.132852 4.228538 14 6 0 -1.251562 8.307411 4.386440 15 6 0 -1.243518 7.077572 3.477986 16 6 0 -1.419504 7.883118 5.814507 17 6 0 -2.169781 7.365911 8.062216 18 6 0 -0.873565 7.026032 7.791394 19 6 0 2.812852 4.525955 11.325763 20 6 0 0.072007 6.389150 8.713279 21 6 0 -0.186707 6.321792 10.085619 22 6 0 0.705743 5.710521 10.944443 23 6 0 1.886734 5.156812 10.440904 24 6 0 2.159033 5.224956 9.072409 25 6 0 1.257258 5.835888 8.221087 26 6 0 0.181203 9.636757 2.802573 27 6 0 1.215637 9.197581 1.983114 28 6 0 1.303590 9.659268 0.682835 29 6 0 0.394444 10.553041 0.148339 30 6 0 -0.638785 11.002661 0.958323 31 6 0 -0.723227 10.538852 2.255418 32 1 0 4.028603 12.277141 5.059662 33 1 0 0.081360 12.794393 3.887266 34 1 0 1.035054 7.887702 5.321172 35 1 0 -2.084291 8.956761 4.115786 36 1 0 -2.728236 7.215793 8.969679 37 1 0 -1.085678 6.764925 10.490649 38 1 0 0.501086 5.664490 12.004136 39 1 0 3.072558 4.797585 8.685230 40 1 0 1.460686 5.884115 7.161722 41 1 0 1.945499 8.504580 2.369607 42 1 0 0.500685 10.889591 -0.871967 43 1 0 -1.373833 11.707982 0.599931 44 1 0 -0.910530 10.826668 5.195703 45 1 0 0.187951 9.910934 6.236566 46 1 0 -0.383966 6.452754 3.711928 47 1 0 -2.151499 6.493586 3.618069 48 1 0 -1.181160 7.376817 2.433268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829059 0.000000 3 F 8.625004 5.410432 0.000000 4 O 4.656842 4.216297 4.776673 0.000000 5 N 5.378769 3.434942 5.616180 3.003073 0.000000 6 N 6.179216 4.712079 5.779354 3.122542 1.348209 7 N 7.490932 4.551502 5.739479 4.791098 2.185591 8 N 2.551755 5.222771 7.406996 2.813236 4.511621 9 N 9.329699 12.578301 13.263016 9.037327 10.424322 10 C 7.348608 5.181653 5.817910 4.227506 2.074583 11 C 6.310959 3.328006 5.588893 4.112496 1.344604 12 C 3.966617 2.912362 5.886401 2.415820 1.439877 13 C 3.993754 2.859988 4.866710 1.402351 2.492778 14 C 2.842496 3.063289 5.791092 2.435926 3.824628 15 C 3.753265 3.991302 5.470962 2.900245 5.032948 16 C 1.733293 4.198890 7.108842 2.963858 4.295418 17 C 1.713126 6.227986 9.483277 5.008880 5.941120 18 C 2.539030 6.266511 8.776989 4.119176 5.452590 19 C 8.173691 11.466192 12.351986 8.007632 9.417466 20 C 3.976254 7.542337 9.512579 4.796847 6.225624 21 C 4.691147 8.609333 10.869261 6.120271 7.218677 22 C 6.062008 9.830000 11.688118 7.001304 8.158405 23 C 6.750510 10.111400 11.294025 6.798001 8.233735 24 C 6.282117 9.224432 9.995196 5.635821 7.378020 25 C 4.969768 7.914245 9.033661 4.504036 6.329418 26 C 5.198325 2.365994 3.613904 2.345141 2.879575 27 C 6.351734 3.615600 2.342618 2.632900 3.659287 28 C 7.499925 4.069113 1.341349 4.014318 4.607532 29 C 7.729727 3.612056 2.345131 4.923592 4.944963 30 C 6.817917 2.344418 3.600645 4.775942 4.393524 31 C 5.516374 1.357507 4.053282 3.665506 3.359997 32 H 8.261050 6.232190 6.229415 4.908822 3.112520 33 H 6.238664 2.677959 5.791923 4.642687 2.127134 34 H 4.172382 4.758486 5.715111 0.970468 3.405160 35 H 2.838189 2.351686 6.086711 3.346844 4.021723 36 H 2.445661 7.117565 10.556639 6.066772 6.843541 37 H 4.413759 8.606428 11.378490 6.623372 7.436019 38 H 6.758145 10.679552 12.733478 8.021952 9.000531 39 H 7.104837 9.676383 9.854822 5.813124 7.718962 40 H 4.908866 7.316195 8.025765 3.645037 5.825066 41 H 6.506692 4.498666 2.585754 2.238046 3.911988 42 H 8.753591 4.499093 2.583111 5.962552 5.904928 43 H 7.248944 2.555797 4.497688 5.740231 5.050119 44 H 3.702337 2.318733 6.393023 3.345339 2.052953 45 H 3.616361 3.891723 6.706949 2.579130 2.052930 46 H 4.228230 4.803666 5.417904 2.552695 5.201499 47 H 3.541181 4.577939 6.408560 3.896053 5.934569 48 H 4.646259 3.727234 4.683926 3.257776 5.184088 6 7 8 9 10 6 N 0.000000 7 N 2.260892 0.000000 8 N 4.822426 6.672091 0.000000 9 N 9.773424 11.989333 7.608860 0.000000 10 C 1.318526 1.356297 6.124558 10.821544 0.000000 11 C 2.202711 1.316014 5.755367 11.718525 2.080452 12 C 2.434902 3.585358 3.287482 9.919643 3.462243 13 C 3.212625 4.412422 2.960522 9.977627 4.228648 14 C 4.648255 5.820815 2.465670 10.013751 5.718325 15 C 5.700041 6.886223 3.136589 10.290179 6.731167 16 C 4.954243 6.458872 1.300605 8.866872 6.173872 17 C 6.426314 8.089207 2.300859 7.743876 7.684714 18 C 5.701517 7.599845 1.376120 6.844969 7.008461 19 C 8.845077 11.070741 6.467125 1.158867 9.948486 20 C 6.175045 8.263956 2.455389 5.378909 7.470346 21 C 7.143039 9.194668 3.725377 4.819617 8.395195 22 C 7.890843 10.021628 4.864661 3.500805 9.095952 23 C 7.788679 10.009673 5.071724 2.586678 8.964433 24 C 6.908410 9.160205 4.231004 3.503762 8.101078 25 C 6.047974 8.253978 2.852556 4.823023 7.313287 26 C 3.666686 4.168506 4.417997 11.335190 4.292093 27 C 4.046949 4.521998 5.181525 11.559979 4.496366 28 C 5.021864 4.951590 6.523582 12.887437 5.169334 29 C 5.617356 5.085145 7.186253 13.940736 5.637031 30 C 5.345948 4.762602 6.661579 13.763203 5.468621 31 C 4.422220 4.293341 5.338260 12.521781 4.818340 32 H 2.093362 2.143891 6.849364 10.830982 1.077111 33 H 3.225295 2.145101 6.092645 12.481347 3.138543 34 H 3.441187 5.353401 2.001065 8.161757 4.678469 35 H 5.075271 5.883974 3.315425 10.918080 6.020531 36 H 7.312417 8.950436 3.339673 7.700187 8.550480 37 H 7.507282 9.423788 4.067257 5.621164 8.739522 38 H 8.739326 10.821784 5.822280 3.478930 9.910383 39 H 7.118822 9.376378 4.866752 3.484936 8.245057 40 H 5.548982 7.730825 2.497087 5.636261 6.806292 41 H 3.979531 4.870709 4.937486 10.789145 4.540048 42 H 6.530792 5.772595 8.255029 14.950429 6.406838 43 H 6.101663 5.247174 7.413233 14.648393 6.134198 44 H 3.278208 3.907052 3.767494 10.646652 4.105195 45 H 2.596550 4.192451 2.685322 8.939493 3.798378 46 H 5.619709 7.053536 2.930186 9.537884 6.699500 47 H 6.658084 7.845082 3.443718 10.479565 7.723106 48 H 5.901772 6.797162 4.136751 11.234227 6.777462 11 12 13 14 15 11 C 0.000000 12 C 2.507492 0.000000 13 C 3.426939 1.547503 0.000000 14 C 4.698550 2.530397 1.561129 0.000000 15 C 5.861104 3.896546 2.548969 1.529006 0.000000 16 C 5.369033 2.891653 2.505608 1.499202 2.477742 17 C 7.061177 4.642931 4.775896 3.903957 4.685751 18 C 6.700544 4.260869 4.244026 3.657666 4.329550 19 C 10.726448 8.843503 8.896630 8.886680 9.195243 20 C 7.537190 5.240657 5.257459 4.914580 5.441767 21 C 8.495609 6.283387 6.501565 6.128396 6.734157 22 C 9.452815 7.360912 7.564886 7.319992 7.836863 23 C 9.557520 7.552627 7.597669 7.512105 7.872104 24 C 8.716496 6.711576 6.566863 6.564449 6.804932 25 C 7.673549 5.513270 5.313583 5.206450 5.503877 26 C 3.272106 2.526763 1.516911 2.515673 3.005902 27 C 3.979679 3.630198 2.524335 3.557450 3.574427 28 C 4.563795 4.767140 3.792832 4.698192 4.578841 29 C 4.595422 5.104092 4.332911 5.070867 5.084128 30 C 3.987304 4.385669 3.832032 4.403618 4.703268 31 C 3.276386 3.084968 2.547517 3.130450 3.707538 32 H 3.119893 4.447628 5.127864 6.640190 7.571822 33 H 1.077384 2.827670 3.677451 4.707319 5.882589 34 H 4.652849 2.617256 1.920181 2.505692 3.040647 35 H 4.650622 2.758516 2.158495 1.090113 2.155236 36 H 7.931851 5.585968 5.826698 4.937436 5.690535 37 H 8.646706 6.439018 6.792864 6.298265 7.021403 38 H 10.263884 8.222167 8.525284 8.251430 8.816784 39 H 9.039363 7.172836 6.907080 7.035374 7.137383 40 H 7.155894 5.029566 4.594393 4.575024 4.723025 41 H 4.471113 3.882941 2.718491 3.785194 3.665336 42 H 5.418764 6.151035 5.412202 6.114644 6.041178 43 H 4.457495 5.044655 4.676066 5.090823 5.453521 44 H 2.653066 1.086915 2.180419 2.667932 4.137288 45 H 3.279074 1.087603 2.157068 2.840149 4.205569 46 H 6.161892 4.167623 2.765960 2.155793 1.088097 47 H 6.755826 4.689156 3.499580 2.165697 1.088619 48 H 5.811346 4.236012 2.803070 2.164681 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.425410 0.000000 18 C 2.222774 1.367128 0.000000 19 C 7.717339 6.598691 5.686108 0.000000 20 C 3.586004 2.530526 1.466151 4.220047 0.000000 21 C 4.711680 3.019425 2.496237 3.709493 1.398137 22 C 5.962641 4.395018 3.763841 2.447144 2.416661 23 C 6.306148 5.195536 4.258302 1.427813 2.792236 24 C 5.521383 4.933843 3.752535 2.448201 2.416609 25 C 4.140994 3.756435 2.478202 3.711443 1.397559 26 C 3.835266 6.192553 5.728591 10.280595 6.745022 27 C 4.832324 7.195245 6.543432 10.566943 7.381754 28 C 6.074867 8.472252 7.887049 11.912207 8.757768 29 C 6.521071 8.908563 8.512575 12.927075 9.528912 30 C 5.824397 8.126204 7.909460 12.702178 9.051467 31 C 4.494980 6.773402 6.558165 11.442462 7.717279 32 H 7.039823 8.459047 7.685554 10.041063 7.979474 33 H 5.485205 7.208763 7.030510 11.452482 8.019826 34 H 2.503649 4.249300 3.238409 7.107533 3.831384 35 H 2.116673 4.255869 4.324773 9.777414 5.690272 36 H 3.480404 1.076056 2.205487 6.594696 2.930946 37 H 4.819553 2.726490 2.720137 4.572630 2.154179 38 H 6.849999 5.056392 4.635802 2.664717 3.396907 39 H 6.159560 5.870823 4.619177 2.667141 3.396641 40 H 3.755862 4.023294 2.673796 4.583906 2.142620 41 H 4.855595 7.116031 6.287209 9.838419 6.944580 42 H 7.578585 9.968317 9.584856 13.950864 10.597862 43 H 6.467107 8.670226 8.595816 13.570310 9.808509 44 H 3.050649 4.666846 4.602587 9.546737 5.747198 45 H 2.621848 3.920337 3.444846 7.860537 4.307031 46 H 2.745746 4.790407 4.148542 8.479546 5.022497 47 H 2.700177 4.528987 4.396959 9.376828 5.560221 48 H 3.427234 5.715116 5.378399 10.156575 6.479541 21 22 23 24 25 21 C 0.000000 22 C 1.381194 0.000000 23 C 2.404696 1.398172 0.000000 24 C 2.780673 2.419161 1.396987 0.000000 25 C 2.407824 2.781466 2.405197 1.382456 0.000000 26 C 8.010438 9.054309 9.017918 7.917489 6.705579 27 C 8.711333 9.629382 9.397468 8.181066 7.086256 28 C 10.088215 11.011386 10.762531 9.527846 8.452551 29 C 10.816226 11.836502 11.716788 10.542357 9.389635 30 C 10.267543 11.381436 11.422414 10.346402 9.112533 31 C 8.909742 10.042604 10.138069 9.111327 7.850439 32 H 8.859755 9.422979 9.178478 8.326508 7.691859 33 H 8.965824 10.018724 10.224587 9.407380 8.281638 34 H 5.161853 6.039018 5.864706 4.735538 3.559329 35 H 6.795792 8.059337 8.379486 7.516667 6.144859 36 H 2.916150 4.237658 5.263255 5.278199 4.283537 37 H 1.081002 2.127648 3.379902 3.861484 3.391662 38 H 2.141451 1.080256 2.149756 3.396617 3.861688 39 H 3.860971 3.396955 2.148863 1.080315 2.142152 40 H 3.384470 3.861224 3.385783 2.138434 1.079798 41 H 8.297452 9.103383 8.738241 7.465191 6.468030 42 H 11.891425 12.903192 12.758015 11.564117 10.430530 43 H 10.972629 12.136849 12.263518 11.238044 9.974274 44 H 6.687982 7.863543 8.214870 7.471963 6.225764 45 H 5.276128 6.330536 6.569932 5.821130 4.657010 46 H 6.378088 7.351711 7.219049 6.058802 4.838043 47 H 6.761592 7.902707 8.040235 7.066819 5.765411 48 H 7.788485 8.875643 8.857914 7.737285 6.466776 26 27 28 29 30 26 C 0.000000 27 C 1.390842 0.000000 28 C 2.398655 1.382612 0.000000 29 C 2.816027 2.424465 1.382412 0.000000 30 C 2.437074 2.783414 2.377692 1.387731 0.000000 31 C 1.389658 2.373258 2.711950 2.385199 1.380110 32 H 5.183490 5.182819 5.782350 6.348286 6.342696 33 H 3.340238 4.224859 4.646636 4.370499 3.508222 34 H 3.183017 3.590407 4.972397 5.854282 5.615973 35 H 2.705437 3.936472 4.874055 4.942963 4.030480 36 H 7.235959 8.264001 9.534043 9.935009 9.104285 37 H 8.304151 9.142867 10.501382 11.113234 10.441425 38 H 10.027462 10.649610 12.032212 12.824556 12.320932 39 H 8.147587 8.229610 9.529089 10.638425 10.582161 40 H 5.892502 6.152811 7.500162 8.492543 8.312006 41 H 2.140567 1.078112 2.142557 3.396468 3.861432 42 H 3.895370 3.394929 2.139103 1.079619 2.158967 43 H 3.399962 3.862728 3.372343 2.159775 1.079916 44 H 2.887012 4.182731 5.160535 5.220509 4.249730 45 H 3.444928 4.433607 5.670265 6.125476 5.453000 46 H 3.359199 3.616850 4.722815 5.487936 5.324371 47 H 3.998257 4.617604 5.529447 5.916082 5.449248 48 H 2.664535 3.043428 3.800997 4.218035 3.951756 31 32 33 34 35 31 C 0.000000 32 H 5.784922 0.000000 33 H 2.897887 4.150035 0.000000 34 H 4.418031 5.319483 5.200118 0.000000 35 H 2.795796 7.020207 4.412446 3.510863 0.000000 36 H 7.755262 9.303781 8.052672 5.284450 5.196721 37 H 9.066031 9.275560 9.017822 5.699265 6.814708 38 H 10.967947 10.217448 10.811811 7.063271 8.930246 39 H 9.418737 8.366751 9.793705 5.001713 8.048084 40 H 7.106889 7.203029 7.770234 2.753751 5.593366 41 H 3.357589 5.080152 4.917398 3.149792 4.415068 42 H 3.376613 7.039583 5.143384 6.903033 5.941012 43 H 2.128565 7.028475 3.755589 6.533559 4.520532 44 H 2.960269 5.149506 2.562771 3.526834 2.457740 45 H 4.132077 4.662043 3.720874 2.376762 3.251344 46 H 4.351174 7.430386 6.361105 2.581155 3.053566 47 H 4.501217 8.586114 6.690164 3.872756 2.513856 48 H 3.199968 7.619235 5.749625 3.675948 2.478455 36 37 38 39 40 36 H 0.000000 37 H 2.283556 0.000000 38 H 4.694996 2.453451 0.000000 39 H 6.291093 4.941749 4.287088 0.000000 40 H 4.752804 4.282704 4.941461 2.469768 0.000000 41 H 8.189367 8.841140 10.147739 7.409398 5.483270 42 H 10.990028 12.191737 13.895888 11.621837 9.514019 43 H 9.595148 11.060884 13.042048 11.528055 9.220034 44 H 5.530404 6.675694 8.659995 8.024439 5.823806 45 H 4.820564 5.442125 7.169045 6.361073 4.323314 46 H 5.807046 6.822090 8.376479 6.278605 3.953122 47 H 5.430832 6.960025 8.834575 7.472838 5.096745 48 H 6.718932 8.081146 9.867296 7.989592 5.618344 41 42 43 44 45 41 H 0.000000 42 H 4.275929 0.000000 43 H 4.940800 2.519934 0.000000 44 H 4.640669 6.229936 4.702391 0.000000 45 H 4.474392 7.182396 6.118840 1.768792 0.000000 46 H 3.382044 6.440514 6.187227 4.648653 4.319711 47 H 4.731611 6.820511 6.074854 4.775409 4.899778 48 H 3.324439 5.108107 4.707147 4.427838 4.770879 46 47 48 46 H 0.000000 47 H 1.770494 0.000000 48 H 1.767592 1.767883 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393428 0.0703517 0.0656439 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.7057419574 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.6659194017 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65150.chk" B after Tr= 0.000029 0.000019 -0.000026 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= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 1367 31. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3141 1777. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54787844 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 -0.000000290 0.000000514 -0.000000559 2 9 0.000000962 0.000001061 0.000000255 3 9 0.000000942 0.000000787 0.000000510 4 8 0.000000070 0.000000082 0.000000050 5 7 0.000000875 -0.000000434 0.000000829 6 7 0.000000383 -0.000000347 0.000000854 7 7 0.000001451 -0.000000115 0.000001422 8 7 -0.000000390 -0.000000012 -0.000000512 9 7 -0.000002171 -0.000002307 -0.000000585 10 6 0.000000945 -0.000000497 0.000001063 11 6 0.000001291 0.000000160 0.000000948 12 6 0.000000534 0.000000331 0.000000393 13 6 0.000000377 0.000000061 0.000000110 14 6 0.000000046 0.000000690 -0.000000256 15 6 -0.000000084 0.000000800 -0.000000633 16 6 -0.000000166 0.000000335 -0.000000335 17 6 -0.000000831 0.000000030 -0.000000620 18 6 -0.000000719 -0.000000149 -0.000000618 19 6 -0.000001716 -0.000001891 -0.000000373 20 6 -0.000000993 -0.000000702 -0.000000458 21 6 -0.000001294 -0.000000925 -0.000000504 22 6 -0.000001696 -0.000001277 -0.000000536 23 6 -0.000001538 -0.000001601 -0.000000535 24 6 -0.000001259 -0.000001288 -0.000000508 25 6 -0.000001094 -0.000000765 -0.000000577 26 6 0.000000602 0.000000698 0.000000282 27 6 0.000000684 0.000000583 0.000000273 28 6 0.000001188 0.000000753 0.000000307 29 6 0.000001222 0.000001213 0.000000496 30 6 0.000001275 0.000001289 0.000000379 31 6 0.000001027 0.000000971 0.000000307 32 1 0.000000934 -0.000000836 0.000001389 33 1 0.000001178 0.000000407 0.000000892 34 1 -0.000000133 -0.000000157 -0.000000014 35 1 0.000000331 0.000000909 -0.000000274 36 1 -0.000000871 -0.000000001 -0.000000803 37 1 -0.000001165 -0.000000843 -0.000000615 38 1 -0.000001705 -0.000001534 -0.000000590 39 1 -0.000001361 -0.000001405 -0.000000452 40 1 -0.000000890 -0.000000655 -0.000000410 41 1 0.000000473 0.000000270 0.000000240 42 1 0.000001542 0.000001389 0.000000543 43 1 0.000001535 0.000001512 0.000000452 44 1 0.000000584 0.000000374 0.000000348 45 1 0.000000204 -0.000000158 0.000000296 46 1 -0.000000225 0.000000575 -0.000000558 47 1 -0.000000199 0.000001030 -0.000000829 48 1 0.000000136 0.000001071 -0.000000481 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002307 RMS 0.000000863 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000250 RMS 0.000000054 Search for a local minimum. Step number 166 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 166 DE= -3.41D-11 DEPred=-2.85D-11 R= 1.20D+00 Trust test= 1.20D+00 RLast= 1.65D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 ITU= -1 -1 -1 -1 0 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00173 0.00196 0.00310 0.00371 0.00691 Eigenvalues --- 0.00860 0.01142 0.01376 0.01700 0.01776 Eigenvalues --- 0.01839 0.01878 0.01945 0.02113 0.02127 Eigenvalues --- 0.02183 0.02194 0.02222 0.02231 0.02237 Eigenvalues --- 0.02247 0.02257 0.02267 0.02281 0.02296 Eigenvalues --- 0.02310 0.02319 0.02320 0.02335 0.02404 Eigenvalues --- 0.02503 0.02589 0.02658 0.03770 0.04565 Eigenvalues --- 0.04861 0.05001 0.05392 0.05463 0.05590 Eigenvalues --- 0.05706 0.06019 0.06601 0.06758 0.07133 Eigenvalues --- 0.07617 0.08081 0.08322 0.09526 0.12798 Eigenvalues --- 0.15292 0.15551 0.15887 0.15922 0.15996 Eigenvalues --- 0.16001 0.16001 0.16003 0.16006 0.16021 Eigenvalues --- 0.16031 0.16130 0.16233 0.16700 0.17182 Eigenvalues --- 0.19021 0.19625 0.20968 0.22059 0.22245 Eigenvalues --- 0.22712 0.23006 0.23139 0.23777 0.24111 Eigenvalues --- 0.24488 0.24647 0.24897 0.25001 0.25008 Eigenvalues --- 0.25607 0.25786 0.26023 0.26425 0.27438 Eigenvalues --- 0.29720 0.29863 0.30634 0.30965 0.32535 Eigenvalues --- 0.33769 0.34294 0.34803 0.34988 0.35047 Eigenvalues --- 0.35136 0.35329 0.35526 0.35894 0.35955 Eigenvalues --- 0.35992 0.36022 0.36034 0.36084 0.36179 Eigenvalues --- 0.36504 0.36575 0.36637 0.37341 0.38356 Eigenvalues --- 0.39233 0.41306 0.41933 0.42929 0.43212 Eigenvalues --- 0.43499 0.44250 0.46140 0.46472 0.47200 Eigenvalues --- 0.47266 0.47540 0.48007 0.48353 0.48635 Eigenvalues --- 0.48856 0.50051 0.51082 0.52332 0.52822 Eigenvalues --- 0.53079 0.53695 0.54955 0.56202 0.60955 Eigenvalues --- 0.64658 0.68365 1.29424 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 166 165 164 163 162 161 160 159 158 157 RFO step: Lambda=-5.50836298D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.45091 0.54909 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003128 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27545 0.00000 0.00000 -0.00000 -0.00000 3.27545 R2 3.23734 -0.00000 -0.00000 -0.00000 -0.00000 3.23734 R3 2.56532 0.00000 0.00000 0.00000 0.00000 2.56532 R4 2.53478 -0.00000 -0.00000 -0.00000 -0.00000 2.53478 R5 2.65006 -0.00000 -0.00000 -0.00000 -0.00000 2.65006 R6 1.83392 0.00000 -0.00000 0.00000 0.00000 1.83392 R7 2.54775 -0.00000 -0.00000 -0.00000 -0.00000 2.54775 R8 2.54093 0.00000 0.00000 0.00000 0.00000 2.54093 R9 2.72097 -0.00000 -0.00000 -0.00000 -0.00000 2.72097 R10 2.49165 0.00000 0.00000 0.00000 0.00000 2.49165 R11 2.56303 -0.00000 -0.00000 -0.00000 -0.00000 2.56303 R12 2.48691 0.00000 0.00000 -0.00000 -0.00000 2.48691 R13 2.45779 -0.00000 -0.00000 0.00000 -0.00000 2.45779 R14 2.60049 0.00000 0.00000 0.00000 0.00000 2.60049 R15 2.18994 -0.00000 0.00000 0.00000 0.00000 2.18994 R16 2.03545 -0.00000 -0.00000 -0.00000 -0.00000 2.03545 R17 2.03596 0.00000 0.00000 -0.00000 0.00000 2.03596 R18 2.92436 0.00000 0.00000 0.00000 0.00000 2.92436 R19 2.05397 0.00000 -0.00000 -0.00000 -0.00000 2.05397 R20 2.05527 0.00000 -0.00000 0.00000 -0.00000 2.05527 R21 2.95011 -0.00000 -0.00000 -0.00000 -0.00000 2.95011 R22 2.86655 0.00000 0.00000 0.00000 0.00000 2.86655 R23 2.88940 0.00000 0.00000 0.00000 0.00000 2.88940 R24 2.83308 -0.00000 0.00000 -0.00000 0.00000 2.83308 R25 2.06002 -0.00000 0.00000 -0.00000 0.00000 2.06002 R26 2.05621 0.00000 0.00000 0.00000 0.00000 2.05621 R27 2.05719 -0.00000 -0.00000 -0.00000 -0.00000 2.05719 R28 2.05700 -0.00000 -0.00000 -0.00000 -0.00000 2.05700 R29 2.58350 0.00000 0.00000 -0.00000 0.00000 2.58350 R30 2.03345 -0.00000 -0.00000 -0.00000 -0.00000 2.03345 R31 2.77062 0.00000 0.00000 -0.00000 0.00000 2.77062 R32 2.69818 0.00000 -0.00000 0.00000 0.00000 2.69818 R33 2.64210 0.00000 0.00000 0.00000 0.00000 2.64210 R34 2.64100 0.00000 0.00000 0.00000 0.00000 2.64100 R35 2.61008 0.00000 -0.00000 0.00000 -0.00000 2.61008 R36 2.04280 -0.00000 -0.00000 -0.00000 -0.00000 2.04280 R37 2.64216 0.00000 0.00000 0.00000 0.00000 2.64216 R38 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R39 2.63992 0.00000 -0.00000 0.00000 -0.00000 2.63992 R40 2.61246 0.00000 0.00000 0.00000 0.00000 2.61246 R41 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R42 2.04052 -0.00000 -0.00000 0.00000 -0.00000 2.04052 R43 2.62831 0.00000 0.00000 0.00000 0.00000 2.62831 R44 2.62607 -0.00000 -0.00000 -0.00000 -0.00000 2.62607 R45 2.61276 0.00000 -0.00000 0.00000 0.00000 2.61276 R46 2.03734 0.00000 0.00000 0.00000 0.00000 2.03734 R47 2.61238 0.00000 0.00000 0.00000 0.00000 2.61238 R48 2.62243 0.00000 -0.00000 -0.00000 -0.00000 2.62243 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60803 0.00000 0.00000 -0.00000 0.00000 2.60803 R51 2.04075 -0.00000 -0.00000 -0.00000 -0.00000 2.04075 A1 1.56128 0.00000 -0.00000 0.00000 -0.00000 1.56128 A2 1.86094 0.00000 -0.00000 0.00000 -0.00000 1.86094 A3 1.91584 -0.00000 -0.00000 -0.00000 -0.00000 1.91584 A4 2.12337 0.00000 0.00000 0.00000 0.00000 2.12337 A5 2.24138 0.00000 0.00000 -0.00000 0.00000 2.24138 A6 1.78269 0.00000 0.00000 0.00000 0.00000 1.78269 A7 1.78443 -0.00000 -0.00000 -0.00000 -0.00000 1.78443 A8 1.95915 -0.00000 0.00000 0.00000 0.00000 1.95915 A9 2.01394 0.00000 -0.00000 0.00000 0.00000 2.01394 A10 2.12032 -0.00000 0.00000 -0.00000 0.00000 2.12032 A11 2.14890 -0.00000 -0.00000 0.00000 -0.00000 2.14890 A12 1.92785 0.00000 0.00000 0.00000 0.00000 1.92785 A13 2.13772 -0.00000 -0.00000 -0.00000 -0.00000 2.13772 A14 2.21756 0.00000 0.00000 0.00000 0.00000 2.21756 A15 1.97336 -0.00000 -0.00000 0.00000 -0.00000 1.97336 A16 1.88252 0.00000 0.00000 -0.00000 0.00000 1.88252 A17 1.88178 0.00000 0.00000 0.00000 0.00000 1.88178 A18 1.92858 0.00000 0.00000 -0.00000 0.00000 1.92858 A19 1.89594 0.00000 0.00000 -0.00000 0.00000 1.89594 A20 1.90001 -0.00000 -0.00000 -0.00000 -0.00000 1.90001 A21 1.91750 -0.00000 0.00000 0.00000 0.00000 1.91750 A22 1.92777 -0.00000 0.00000 0.00000 0.00000 1.92777 A23 1.86460 0.00000 -0.00000 0.00000 -0.00000 1.86460 A24 1.90196 0.00000 0.00000 -0.00000 0.00000 1.90196 A25 1.93875 -0.00000 -0.00000 -0.00000 -0.00000 1.93874 A26 1.91326 -0.00000 -0.00000 0.00000 -0.00000 1.91326 A27 1.93988 -0.00000 0.00000 0.00000 0.00000 1.93988 A28 1.91813 0.00000 0.00000 -0.00000 0.00000 1.91813 A29 1.87935 0.00000 -0.00000 -0.00000 -0.00000 1.87935 A30 1.91655 0.00000 -0.00000 0.00000 -0.00000 1.91655 A31 1.91307 -0.00000 -0.00000 -0.00000 -0.00000 1.91307 A32 1.89601 -0.00000 -0.00000 0.00000 -0.00000 1.89601 A33 1.91590 -0.00000 -0.00000 -0.00000 -0.00000 1.91589 A34 1.92905 0.00000 0.00000 0.00000 0.00000 1.92905 A35 1.92775 -0.00000 -0.00000 -0.00000 -0.00000 1.92775 A36 1.89987 0.00000 0.00000 0.00000 0.00000 1.89987 A37 1.89542 0.00000 0.00000 0.00000 0.00000 1.89542 A38 1.89522 -0.00000 -0.00000 0.00000 -0.00000 1.89522 A39 1.98525 0.00000 -0.00000 -0.00000 -0.00000 1.98525 A40 2.14614 -0.00000 -0.00000 0.00000 -0.00000 2.14614 A41 2.15178 -0.00000 0.00000 -0.00000 0.00000 2.15178 A42 1.92914 -0.00000 0.00000 0.00000 0.00000 1.92914 A43 2.10859 -0.00000 -0.00000 -0.00000 -0.00000 2.10859 A44 2.24521 0.00000 0.00000 0.00000 0.00000 2.24521 A45 1.98991 -0.00000 -0.00000 -0.00000 -0.00000 1.98991 A46 2.08527 -0.00000 -0.00000 -0.00000 -0.00000 2.08527 A47 2.20796 0.00000 0.00000 0.00000 0.00000 2.20796 A48 2.11620 0.00000 0.00000 0.00000 0.00000 2.11620 A49 2.09149 -0.00000 0.00000 -0.00000 0.00000 2.09149 A50 2.07549 -0.00000 -0.00000 -0.00000 -0.00000 2.07549 A51 2.10840 0.00000 0.00000 0.00000 0.00000 2.10841 A52 2.09659 0.00000 0.00000 0.00000 0.00000 2.09659 A53 2.07806 -0.00000 -0.00000 -0.00000 -0.00000 2.07806 A54 2.09106 0.00000 0.00000 -0.00000 0.00000 2.09106 A55 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0.00000 0.00000 2.07429 A74 2.13847 -0.00000 -0.00000 -0.00000 -0.00000 2.13847 A75 2.06400 0.00000 0.00000 0.00000 0.00000 2.06400 A76 2.09697 -0.00000 -0.00000 -0.00000 -0.00000 2.09697 A77 2.12219 -0.00000 -0.00000 -0.00000 -0.00000 2.12219 A78 2.07743 0.00000 -0.00000 -0.00000 -0.00000 2.07743 A79 2.12314 -0.00000 -0.00000 -0.00000 -0.00000 2.12314 A80 2.08261 0.00000 0.00000 0.00000 0.00000 2.08261 A81 2.07537 0.00000 0.00000 -0.00000 0.00000 2.07537 A82 2.05636 -0.00000 -0.00000 -0.00000 -0.00000 2.05636 A83 2.15123 0.00000 0.00000 0.00000 0.00000 2.15123 A84 3.14006 0.00000 0.00000 0.00000 0.00000 3.14006 A85 3.14321 0.00000 0.00000 0.00000 0.00000 3.14322 D1 -0.00011 -0.00000 -0.00000 -0.00000 -0.00000 -0.00011 D2 3.13486 -0.00000 -0.00001 0.00000 -0.00001 3.13485 D3 0.00582 0.00000 0.00000 0.00000 0.00000 0.00582 D4 -3.11403 0.00000 -0.00000 -0.00000 -0.00000 -3.11403 D5 1.19293 0.00000 -0.00000 0.00000 -0.00000 1.19292 D6 -0.90578 -0.00000 -0.00000 0.00000 -0.00000 -0.90578 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0.00000 0.00000 0.00000 0.00534 D116 3.13996 0.00000 0.00000 0.00000 0.00000 3.13996 D117 -0.00564 -0.00000 -0.00000 -0.00000 -0.00000 -0.00564 D118 3.13151 -0.00000 0.00000 0.00000 0.00000 3.13151 D119 -3.14016 -0.00000 -0.00000 -0.00000 -0.00000 -3.14016 D120 -0.00302 -0.00000 0.00000 0.00000 0.00000 -0.00302 D121 3.11986 0.00000 0.00000 0.00000 0.00000 3.11986 D122 0.00151 0.00000 0.00000 0.00000 0.00000 0.00151 D123 -0.01739 0.00000 0.00000 0.00000 0.00000 -0.01739 D124 -3.13574 -0.00000 -0.00000 -0.00000 -0.00000 -3.13574 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000198 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-2.938889D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901152 8.086281 6.690733 2 9 0 -1.728368 11.014383 3.034130 3 9 0 2.309231 9.219942 -0.088457 4 8 0 1.183024 8.321558 4.465790 5 7 0 1.082105 11.276533 4.991512 6 7 0 2.353303 11.065663 5.388068 7 7 0 2.189115 12.999836 4.228908 8 7 0 -0.473191 7.322539 6.508630 9 7 0 3.562760 4.013000 12.045127 10 6 0 2.973050 12.125785 4.907895 11 6 0 1.006468 12.426895 4.299481 12 6 0 0.044189 10.308588 5.234527 13 6 0 0.064049 9.132851 4.228538 14 6 0 -1.251569 8.307419 4.386444 15 6 0 -1.243538 7.077581 3.477986 16 6 0 -1.419509 7.883122 5.814510 17 6 0 -2.169791 7.365895 8.062212 18 6 0 -0.873570 7.026029 7.791394 19 6 0 2.812863 4.525978 11.325767 20 6 0 0.072005 6.389152 8.713281 21 6 0 -0.186734 6.321745 10.085614 22 6 0 0.705720 5.710481 10.944438 23 6 0 1.886740 5.156827 10.440907 24 6 0 2.159063 5.225019 9.072419 25 6 0 1.257284 5.835943 8.221097 26 6 0 0.181200 9.636755 2.802573 27 6 0 1.215629 9.197572 1.983110 28 6 0 1.303581 9.659258 0.682832 29 6 0 0.394440 10.553037 0.148337 30 6 0 -0.638784 11.002665 0.958325 31 6 0 -0.723226 10.538857 2.255420 32 1 0 4.028625 12.277112 5.059656 33 1 0 0.081383 12.794392 3.887267 34 1 0 1.035048 7.887698 5.321171 35 1 0 -2.084295 8.956775 4.115795 36 1 0 -2.728249 7.215772 8.969673 37 1 0 -1.085730 6.764833 10.490639 38 1 0 0.501043 5.664412 12.004125 39 1 0 3.072610 4.797690 8.685246 40 1 0 1.460731 5.884206 7.161737 41 1 0 1.945486 8.504565 2.369601 42 1 0 0.500680 10.889587 -0.871968 43 1 0 -1.373828 11.707991 0.599935 44 1 0 -0.910518 10.826674 5.195704 45 1 0 0.187958 9.910933 6.236566 46 1 0 -0.383985 6.452761 3.711917 47 1 0 -2.151518 6.493598 3.618076 48 1 0 -1.181189 7.376830 2.433268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829073 0.000000 3 F 8.625004 5.410432 0.000000 4 O 4.656846 4.216297 4.776672 0.000000 5 N 5.378791 3.434942 5.616181 3.003072 0.000000 6 N 6.179235 4.712080 5.779356 3.122542 1.348209 7 N 7.490956 4.551504 5.739483 4.791097 2.185591 8 N 2.551755 5.222770 7.406994 2.813233 4.511614 9 N 9.329701 12.578294 13.263011 9.037322 10.424301 10 C 7.348629 5.181655 5.817913 4.227505 2.074583 11 C 6.310983 3.328008 5.588895 4.112496 1.344604 12 C 3.966638 2.912362 5.886402 2.415820 1.439876 13 C 3.993762 2.859988 4.866710 1.402351 2.492777 14 C 2.842495 3.063290 5.791091 2.435926 3.824628 15 C 3.753252 3.991300 5.470959 2.900247 5.032948 16 C 1.733293 4.198894 7.108841 2.963857 4.295421 17 C 1.713126 6.227996 9.483277 5.008884 5.941138 18 C 2.539030 6.266515 8.776989 4.119177 5.452595 19 C 8.173693 11.466186 12.351982 8.007627 9.417447 20 C 3.976255 7.542338 9.512578 4.796846 6.225621 21 C 4.691147 8.609350 10.869273 6.120287 7.218708 22 C 6.062009 9.830012 11.688128 7.001316 8.158427 23 C 6.750512 10.111396 11.294021 6.797998 8.233720 24 C 6.282119 9.224413 9.995179 5.635800 7.377971 25 C 4.969770 7.914226 9.033644 4.504012 6.329370 26 C 5.198332 2.365994 3.613904 2.345141 2.879575 27 C 6.351737 3.615600 2.342618 2.632899 3.659288 28 C 7.499928 4.069113 1.341349 4.014318 4.607532 29 C 7.729731 3.612056 2.345132 4.923592 4.944964 30 C 6.817925 2.344418 3.600646 4.775942 4.393525 31 C 5.516384 1.357507 4.053282 3.665506 3.359997 32 H 8.261070 6.232191 6.229420 4.908822 3.112520 33 H 6.238689 2.677961 5.791924 4.642687 2.127133 34 H 4.172386 4.758486 5.715111 0.970468 3.405156 35 H 2.838190 2.351688 6.086712 3.346844 4.021722 36 H 2.445659 7.117576 10.556639 6.066777 6.843562 37 H 4.413759 8.606462 11.378515 6.623401 7.436084 38 H 6.758144 10.679573 12.733495 8.021972 9.000571 39 H 7.104839 9.676352 9.854792 5.813089 7.718885 40 H 4.908870 7.316161 8.025734 3.644988 5.824983 41 H 6.506692 4.498666 2.585754 2.238046 3.911988 42 H 8.753596 4.499093 2.583111 5.962552 5.904929 43 H 7.248953 2.555797 4.497688 5.740231 5.050120 44 H 3.702362 2.318732 6.393022 3.345339 2.052953 45 H 3.616382 3.891722 6.706950 2.579131 2.052930 46 H 4.228222 4.803661 5.417892 2.552693 5.201496 47 H 3.541160 4.577942 6.408559 3.896053 5.934569 48 H 4.646246 3.727229 4.683929 3.257784 5.184090 6 7 8 9 10 6 N 0.000000 7 N 2.260892 0.000000 8 N 4.822417 6.672084 0.000000 9 N 9.773397 11.989304 7.608861 0.000000 10 C 1.318526 1.356297 6.124549 10.821512 0.000000 11 C 2.202711 1.316014 5.755361 11.718502 2.080451 12 C 2.434902 3.585358 3.287477 9.919630 3.462243 13 C 3.212625 4.412423 2.960520 9.977621 4.228649 14 C 4.648254 5.820816 2.465671 10.013752 5.718325 15 C 5.700042 6.886224 3.136597 10.290193 6.731167 16 C 4.954244 6.458875 1.300605 8.866873 6.173874 17 C 6.426330 8.089226 2.300858 7.743879 7.684731 18 C 5.701520 7.599849 1.376120 6.844970 7.008464 19 C 8.845052 11.070715 6.467126 1.158867 9.948458 20 C 6.175040 8.263951 2.455389 5.378910 7.470340 21 C 7.143073 9.194703 3.725381 4.819617 8.395230 22 C 7.890865 10.021651 4.864664 3.500806 9.095975 23 C 7.788659 10.009653 5.071725 2.586678 8.964412 24 C 6.908350 9.160146 4.231001 3.503763 8.101013 25 C 6.047916 8.253923 2.852552 4.823024 7.313226 26 C 3.666687 4.168509 4.417995 11.335184 4.292095 27 C 4.046950 4.522001 5.181523 11.559974 4.496369 28 C 5.021867 4.951594 6.523580 12.887432 5.169337 29 C 5.617358 5.085149 7.186252 13.940730 5.637035 30 C 5.345950 4.762606 6.661578 13.763196 5.468624 31 C 4.422221 4.293344 5.338259 12.521775 4.818342 32 H 2.093362 2.143891 6.849355 10.830946 1.077111 33 H 3.225294 2.145101 6.092640 12.481327 3.138543 34 H 3.441182 5.353397 2.001062 8.161753 4.678465 35 H 5.075270 5.883975 3.315424 10.918079 6.020531 36 H 7.312437 8.950459 3.339673 7.700192 8.550502 37 H 7.507351 9.423861 4.067264 5.621163 8.739596 38 H 8.739371 10.821832 5.822284 3.478931 9.910432 39 H 7.118727 9.376285 4.866747 3.484937 8.244955 40 H 5.548882 7.730732 2.497080 5.636261 6.806190 41 H 3.979533 4.870712 4.937484 10.789140 4.540051 42 H 6.530794 5.772599 8.255028 14.950423 6.406842 43 H 6.101664 5.247177 7.413232 14.648386 6.134201 44 H 3.278208 3.907051 3.767491 10.646641 4.105195 45 H 2.596550 4.192450 2.685315 8.939479 3.798378 46 H 5.619706 7.053532 2.930200 9.537904 6.699496 47 H 6.658083 7.845084 3.443722 10.479577 7.723106 48 H 5.901777 6.797166 4.136760 11.234244 6.777467 11 12 13 14 15 11 C 0.000000 12 C 2.507492 0.000000 13 C 3.426940 1.547503 0.000000 14 C 4.698551 2.530397 1.561129 0.000000 15 C 5.861104 3.896547 2.548969 1.529006 0.000000 16 C 5.369037 2.891657 2.505609 1.499202 2.477742 17 C 7.061196 4.642947 4.775902 3.903956 4.685744 18 C 6.700549 4.260874 4.244028 3.657667 4.329553 19 C 10.726427 8.843491 8.896624 8.886681 9.195256 20 C 7.537187 5.240656 5.257458 4.914581 5.441773 21 C 8.495641 6.283413 6.501581 6.128402 6.734156 22 C 9.452837 7.360930 7.564897 7.319996 7.836866 23 C 9.557504 7.552618 7.597665 7.512106 7.872116 24 C 8.716446 6.711541 6.566843 6.564447 6.804951 25 C 7.673501 5.513234 5.313562 5.206447 5.503896 26 C 3.272107 2.526763 1.516911 2.515673 3.005899 27 C 3.979680 3.630198 2.524335 3.557449 3.574424 28 C 4.563797 4.767140 3.792832 4.698192 4.578838 29 C 4.595424 5.104092 4.332911 5.070867 5.084124 30 C 3.987306 4.385669 3.832032 4.403618 4.703265 31 C 3.276388 3.084967 2.547517 3.130451 3.707535 32 H 3.119893 4.447628 5.127865 6.640190 7.571822 33 H 1.077384 2.827669 3.677451 4.707320 5.882588 34 H 4.652846 2.617254 1.920180 2.505693 3.040653 35 H 4.650623 2.758514 2.158494 1.090114 2.155236 36 H 7.931873 5.585986 5.826705 4.937435 5.690526 37 H 8.646773 6.439071 6.792895 6.298275 7.021397 38 H 10.263926 8.222199 8.525304 8.251437 8.816783 39 H 9.039284 7.172782 6.907048 7.035369 7.137408 40 H 7.155812 5.029502 4.594352 4.575017 4.723054 41 H 4.471115 3.882941 2.718491 3.785193 3.665334 42 H 5.418766 6.151035 5.412202 6.114644 6.041174 43 H 4.457497 5.044655 4.676066 5.090824 5.453517 44 H 2.653066 1.086915 2.180419 2.667933 4.137288 45 H 3.279073 1.087603 2.157068 2.840149 4.205570 46 H 6.161889 4.167622 2.765956 2.155793 1.088097 47 H 6.755828 4.689157 3.499580 2.165697 1.088619 48 H 5.811347 4.236013 2.803073 2.164681 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.425409 0.000000 18 C 2.222775 1.367128 0.000000 19 C 7.717340 6.598694 5.686109 0.000000 20 C 3.586004 2.530526 1.466151 4.220048 0.000000 21 C 4.711683 3.019423 2.496238 3.709493 1.398137 22 C 5.962644 4.395018 3.763842 2.447144 2.416661 23 C 6.306149 5.195538 4.258304 1.427813 2.792236 24 C 5.521382 4.933847 3.752536 2.448202 2.416609 25 C 4.140992 3.756439 2.478202 3.711444 1.397559 26 C 3.835266 6.192558 5.728592 10.280590 6.745022 27 C 4.832324 7.195247 6.543433 10.566938 7.381754 28 C 6.074867 8.472254 7.887049 11.912203 8.757767 29 C 6.521071 8.908567 8.512576 12.927070 9.528911 30 C 5.824398 8.126210 7.909462 12.702173 9.051467 31 C 4.494982 6.773409 6.558168 11.442457 7.717279 32 H 7.039824 8.459063 7.685556 10.041031 7.979466 33 H 5.485209 7.208782 7.030516 11.452464 8.019825 34 H 2.503649 4.249304 3.238410 7.107529 3.831384 35 H 2.116673 4.255869 4.324773 9.777413 5.690271 36 H 3.480403 1.076056 2.205488 6.594701 2.930948 37 H 4.819560 2.726485 2.720139 4.572629 2.154179 38 H 6.850002 5.056390 4.635803 2.664717 3.396908 39 H 6.159558 5.870828 4.619178 2.667142 3.396641 40 H 3.755858 4.023301 2.673797 4.583905 2.142620 41 H 4.855594 7.116031 6.287209 9.838415 6.944579 42 H 7.578585 9.968320 9.584858 13.950859 10.597862 43 H 6.467110 8.670233 8.595820 13.570305 9.808510 44 H 3.050654 4.666865 4.602594 9.546727 5.747199 45 H 2.621850 3.920355 3.444852 7.860524 4.307029 46 H 2.745750 4.790405 4.148550 8.479566 5.022510 47 H 2.700174 4.528971 4.396956 9.376839 5.560222 48 H 3.427233 5.715109 5.378402 10.156591 6.479549 21 22 23 24 25 21 C 0.000000 22 C 1.381194 0.000000 23 C 2.404696 1.398172 0.000000 24 C 2.780672 2.419161 1.396987 0.000000 25 C 2.407824 2.781466 2.405197 1.382456 0.000000 26 C 8.010453 9.054320 9.017914 7.917470 6.705560 27 C 8.711347 9.629392 9.397464 8.181047 7.086237 28 C 10.088228 11.011396 10.762528 9.527828 8.452533 29 C 10.816240 11.836512 11.716785 10.542339 9.389617 30 C 10.267558 11.381447 11.422410 10.346384 9.112515 31 C 8.909758 10.042615 10.138065 9.111308 7.850421 32 H 8.859791 9.423004 9.178453 8.326436 7.691794 33 H 8.965854 10.018745 10.224574 9.407335 8.281596 34 H 5.161867 6.039028 5.864703 4.735518 3.559305 35 H 6.795797 8.059340 8.379485 7.516662 6.144855 36 H 2.916145 4.237657 5.263260 5.278207 4.283545 37 H 1.081002 2.127647 3.379901 3.861484 3.391662 38 H 2.141451 1.080256 2.149756 3.396617 3.861688 39 H 3.860971 3.396955 2.148863 1.080315 2.142152 40 H 3.384470 3.861224 3.385782 2.138434 1.079798 41 H 8.297465 9.103393 8.738237 7.465173 6.468011 42 H 11.891439 12.903202 12.758011 11.564100 10.430513 43 H 10.972645 12.136861 12.263515 11.238026 9.974257 44 H 6.688009 7.863561 8.214863 7.471933 6.225733 45 H 5.276157 6.330556 6.569922 5.821092 4.656969 46 H 6.378093 7.351720 7.219068 6.058830 4.838070 47 H 6.761579 7.902699 8.040243 7.066842 5.765435 48 H 7.788488 8.875649 8.857928 7.737306 6.466795 26 27 28 29 30 26 C 0.000000 27 C 1.390842 0.000000 28 C 2.398655 1.382612 0.000000 29 C 2.816027 2.424465 1.382412 0.000000 30 C 2.437074 2.783414 2.377692 1.387731 0.000000 31 C 1.389658 2.373258 2.711950 2.385199 1.380110 32 H 5.183492 5.182822 5.782354 6.348290 6.342699 33 H 3.340238 4.224860 4.646637 4.370500 3.508223 34 H 3.183017 3.590407 4.972397 5.854282 5.615973 35 H 2.705438 3.936473 4.874056 4.942964 4.030482 36 H 7.235964 8.264004 9.534045 9.935013 9.104291 37 H 8.304181 9.142894 10.501409 11.113262 10.441455 38 H 10.027481 10.649629 12.032230 12.824575 12.320952 39 H 8.147555 8.229579 9.529058 10.638394 10.582130 40 H 5.892465 6.152775 7.500129 8.492511 8.311974 41 H 2.140567 1.078112 2.142557 3.396468 3.861432 42 H 3.895370 3.394929 2.139103 1.079619 2.158967 43 H 3.399962 3.862728 3.372343 2.159775 1.079916 44 H 2.887011 4.182730 5.160534 5.220508 4.249729 45 H 3.444928 4.433607 5.670266 6.125476 5.453000 46 H 3.359191 3.616839 4.722803 5.487924 5.324361 47 H 3.998257 4.617604 5.529446 5.916083 5.449250 48 H 2.664536 3.043431 3.800998 4.218033 3.951751 31 32 33 34 35 31 C 0.000000 32 H 5.784924 0.000000 33 H 2.897888 4.150035 0.000000 34 H 4.418031 5.319478 5.200115 0.000000 35 H 2.795798 7.020206 4.412447 3.510863 0.000000 36 H 7.755269 9.303802 8.052694 5.284454 5.196720 37 H 9.066063 9.275636 9.017885 5.699292 6.814718 38 H 10.967967 10.217499 10.811851 7.063289 8.930251 39 H 9.418706 8.366637 9.793635 5.001681 8.048077 40 H 7.106855 7.202921 7.770162 2.753701 5.593358 41 H 3.357589 5.080155 4.917398 3.149792 4.415068 42 H 3.376613 7.039587 5.143385 6.903033 5.941014 43 H 2.128565 7.028478 3.755590 6.533559 4.520534 44 H 2.960268 5.149506 2.562770 3.526833 2.457738 45 H 4.132077 4.662043 3.720873 2.376760 3.251341 46 H 4.351166 7.430383 6.361100 2.581162 3.053565 47 H 4.501219 8.586114 6.690166 3.872758 2.513859 48 H 3.199964 7.619241 5.749624 3.675959 2.478452 36 37 38 39 40 36 H 0.000000 37 H 2.283539 0.000000 38 H 4.694991 2.453449 0.000000 39 H 6.291103 4.941749 4.287088 0.000000 40 H 4.752815 4.282704 4.941461 2.469767 0.000000 41 H 8.189368 8.841165 10.147756 7.409366 5.483233 42 H 10.990032 12.191765 13.895908 11.621806 9.513988 43 H 9.595156 11.060915 13.042069 11.528024 9.220003 44 H 5.530425 6.675746 8.660026 8.024392 5.823753 45 H 4.820584 5.442184 7.169080 6.361015 4.323242 46 H 5.807044 6.822089 8.376484 6.278639 3.953162 47 H 5.430814 6.959999 8.834560 7.472873 5.096787 48 H 6.718923 8.081144 9.867299 7.989618 5.618371 41 42 43 44 45 41 H 0.000000 42 H 4.275929 0.000000 43 H 4.940800 2.519933 0.000000 44 H 4.640669 6.229935 4.702390 0.000000 45 H 4.474393 7.182396 6.118840 1.768791 0.000000 46 H 3.382033 6.440502 6.187218 4.648653 4.319713 47 H 4.731609 6.820511 6.074856 4.775410 4.899777 48 H 3.324445 5.108104 4.707141 4.427837 4.770882 46 47 48 46 H 0.000000 47 H 1.770494 0.000000 48 H 1.767593 1.767883 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393424 0.0703519 0.0656439 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.7056193858 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.6657968351 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65150.chk" B after Tr= -0.000016 -0.000011 0.000014 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 1.91D-15 for 1366 9. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 1305 831. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54787844 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 -0.000000296 0.000000540 -0.000000627 2 9 0.000000978 0.000001060 0.000000253 3 9 0.000001020 0.000000760 0.000000447 4 8 0.000000095 0.000000022 0.000000067 5 7 0.000000719 0.000000029 0.000000649 6 7 0.000000718 -0.000000523 0.000000927 7 7 0.000001128 -0.000000172 0.000001243 8 7 -0.000000458 -0.000000079 -0.000000299 9 7 -0.000002067 -0.000002318 -0.000000488 10 6 0.000001008 -0.000000593 0.000001259 11 6 0.000001155 0.000000143 0.000000968 12 6 0.000000418 0.000000072 0.000000370 13 6 0.000000352 0.000000380 0.000000092 14 6 0.000000116 0.000000620 -0.000000275 15 6 -0.000000048 0.000000823 -0.000000582 16 6 -0.000000278 0.000000399 -0.000000456 17 6 -0.000000556 0.000000005 -0.000000659 18 6 -0.000000713 -0.000000252 -0.000000446 19 6 -0.000001967 -0.000001863 -0.000000613 20 6 -0.000001032 -0.000000641 -0.000000607 21 6 -0.000001207 -0.000000913 -0.000000602 22 6 -0.000001454 -0.000001347 -0.000000576 23 6 -0.000001590 -0.000001499 -0.000000562 24 6 -0.000001400 -0.000001269 -0.000000435 25 6 -0.000001085 -0.000000876 -0.000000387 26 6 0.000000687 0.000000633 0.000000209 27 6 0.000000677 0.000000580 0.000000284 28 6 0.000000973 0.000000846 0.000000435 29 6 0.000001313 0.000001174 0.000000468 30 6 0.000001295 0.000001252 0.000000409 31 6 0.000001004 0.000000960 0.000000300 32 1 0.000001013 -0.000000815 0.000001406 33 1 0.000001353 0.000000386 0.000000953 34 1 -0.000000136 -0.000000149 -0.000000024 35 1 0.000000308 0.000000902 -0.000000266 36 1 -0.000000867 -0.000000030 -0.000000749 37 1 -0.000001201 -0.000000762 -0.000000598 38 1 -0.000001690 -0.000001498 -0.000000634 39 1 -0.000001441 -0.000001406 -0.000000420 40 1 -0.000000914 -0.000000677 -0.000000423 41 1 0.000000458 0.000000305 0.000000234 42 1 0.000001538 0.000001386 0.000000561 43 1 0.000001518 0.000001516 0.000000458 44 1 0.000000632 0.000000362 0.000000334 45 1 0.000000232 -0.000000132 0.000000286 46 1 -0.000000252 0.000000576 -0.000000575 47 1 -0.000000228 0.000001027 -0.000000830 48 1 0.000000171 0.000001058 -0.000000480 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002318 RMS 0.000000860 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 0.000000031 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= 9.09D-13 DEPred=-2.94D-11 R=-3.09D-02 Trust test=-3.09D-02 RLast= 9.06D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 -1 -1 0 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00173 0.00196 0.00310 0.00371 0.00691 Eigenvalues --- 0.00860 0.01142 0.01376 0.01700 0.01776 Eigenvalues --- 0.01839 0.01878 0.01945 0.02113 0.02127 Eigenvalues --- 0.02183 0.02194 0.02222 0.02231 0.02237 Eigenvalues --- 0.02247 0.02257 0.02267 0.02281 0.02296 Eigenvalues --- 0.02310 0.02319 0.02320 0.02335 0.02404 Eigenvalues --- 0.02503 0.02589 0.02658 0.03770 0.04565 Eigenvalues --- 0.04861 0.05001 0.05392 0.05463 0.05590 Eigenvalues --- 0.05706 0.06019 0.06601 0.06758 0.07133 Eigenvalues --- 0.07617 0.08081 0.08322 0.09526 0.12798 Eigenvalues --- 0.15292 0.15551 0.15887 0.15922 0.15996 Eigenvalues --- 0.16001 0.16001 0.16003 0.16006 0.16021 Eigenvalues --- 0.16031 0.16130 0.16233 0.16700 0.17182 Eigenvalues --- 0.19021 0.19625 0.20968 0.22059 0.22245 Eigenvalues --- 0.22712 0.23006 0.23139 0.23777 0.24111 Eigenvalues --- 0.24488 0.24647 0.24897 0.25001 0.25008 Eigenvalues --- 0.25607 0.25786 0.26023 0.26425 0.27438 Eigenvalues --- 0.29720 0.29863 0.30634 0.30965 0.32535 Eigenvalues --- 0.33769 0.34294 0.34803 0.34988 0.35047 Eigenvalues --- 0.35136 0.35329 0.35526 0.35894 0.35955 Eigenvalues --- 0.35992 0.36022 0.36034 0.36084 0.36179 Eigenvalues --- 0.36504 0.36575 0.36637 0.37341 0.38356 Eigenvalues --- 0.39233 0.41306 0.41933 0.42929 0.43212 Eigenvalues --- 0.43499 0.44250 0.46140 0.46472 0.47200 Eigenvalues --- 0.47266 0.47540 0.48007 0.48353 0.48635 Eigenvalues --- 0.48856 0.50051 0.51082 0.52332 0.52822 Eigenvalues --- 0.53079 0.53695 0.54955 0.56202 0.60955 Eigenvalues --- 0.64658 0.68365 1.29424 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 167 166 165 164 163 162 161 160 159 158 RFO step: Lambda=-1.82598290D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.64270 0.35730 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001170 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27545 -0.00000 0.00000 -0.00000 -0.00000 3.27545 R2 3.23734 0.00000 0.00000 0.00000 0.00000 3.23734 R3 2.56532 0.00000 -0.00000 0.00000 0.00000 2.56532 R4 2.53478 0.00000 0.00000 -0.00000 0.00000 2.53478 R5 2.65006 -0.00000 0.00000 -0.00000 -0.00000 2.65006 R6 1.83392 0.00000 -0.00000 0.00000 0.00000 1.83392 R7 2.54775 0.00000 0.00000 -0.00000 0.00000 2.54775 R8 2.54093 -0.00000 -0.00000 0.00000 -0.00000 2.54093 R9 2.72097 0.00000 0.00000 -0.00000 0.00000 2.72097 R10 2.49165 -0.00000 -0.00000 0.00000 -0.00000 2.49165 R11 2.56303 0.00000 0.00000 0.00000 0.00000 2.56303 R12 2.48691 -0.00000 0.00000 -0.00000 -0.00000 2.48691 R13 2.45779 0.00000 0.00000 0.00000 0.00000 2.45779 R14 2.60049 -0.00000 -0.00000 -0.00000 -0.00000 2.60049 R15 2.18994 0.00000 -0.00000 0.00000 0.00000 2.18994 R16 2.03545 0.00000 0.00000 -0.00000 0.00000 2.03545 R17 2.03596 -0.00000 -0.00000 -0.00000 -0.00000 2.03596 R18 2.92436 -0.00000 -0.00000 0.00000 -0.00000 2.92436 R19 2.05397 -0.00000 0.00000 -0.00000 -0.00000 2.05397 R20 2.05527 -0.00000 0.00000 0.00000 0.00000 2.05527 R21 2.95011 0.00000 0.00000 -0.00000 0.00000 2.95011 R22 2.86655 -0.00000 -0.00000 0.00000 -0.00000 2.86655 R23 2.88940 0.00000 -0.00000 0.00000 -0.00000 2.88940 R24 2.83308 -0.00000 -0.00000 -0.00000 -0.00000 2.83308 R25 2.06002 0.00000 -0.00000 -0.00000 -0.00000 2.06002 R26 2.05621 -0.00000 -0.00000 0.00000 -0.00000 2.05621 R27 2.05719 0.00000 0.00000 -0.00000 -0.00000 2.05719 R28 2.05700 -0.00000 0.00000 -0.00000 0.00000 2.05700 R29 2.58350 -0.00000 -0.00000 0.00000 -0.00000 2.58350 R30 2.03345 0.00000 0.00000 -0.00000 0.00000 2.03345 R31 2.77062 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000074 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-6.721446D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901148 8.086287 6.690734 2 9 0 -1.728371 11.014379 3.034128 3 9 0 2.309237 9.219948 -0.088454 4 8 0 1.183026 8.321561 4.465791 5 7 0 1.082100 11.276536 4.991513 6 7 0 2.353298 11.065670 5.388070 7 7 0 2.189105 12.999842 4.228909 8 7 0 -0.473190 7.322536 6.508628 9 7 0 3.562755 4.012989 12.045126 10 6 0 2.973042 12.125794 4.907897 11 6 0 1.006460 12.426898 4.299482 12 6 0 0.044186 10.308588 5.234527 13 6 0 0.064050 9.132851 4.228538 14 6 0 -1.251566 8.307416 4.386442 15 6 0 -1.243531 7.077578 3.477986 16 6 0 -1.419507 7.883120 5.814509 17 6 0 -2.169787 7.365901 8.062214 18 6 0 -0.873568 7.026030 7.791394 19 6 0 2.812859 4.525970 11.325765 20 6 0 0.072006 6.389151 8.713280 21 6 0 -0.186724 6.321762 10.085616 22 6 0 0.705728 5.710496 10.944440 23 6 0 1.886738 5.156821 10.440906 24 6 0 2.159052 5.224995 9.072415 25 6 0 1.257274 5.835922 8.221093 26 6 0 0.181201 9.636756 2.802573 27 6 0 1.215632 9.197575 1.983112 28 6 0 1.303585 9.659262 0.682833 29 6 0 0.394442 10.553038 0.148338 30 6 0 -0.638784 11.002663 0.958324 31 6 0 -0.723226 10.538855 2.255420 32 1 0 4.028616 12.277123 5.059659 33 1 0 0.081374 12.794392 3.887267 34 1 0 1.035050 7.887699 5.321172 35 1 0 -2.084294 8.956770 4.115792 36 1 0 -2.728244 7.215780 8.969675 37 1 0 -1.085710 6.764867 10.490643 38 1 0 0.501059 5.664441 12.004129 39 1 0 3.072590 4.797651 8.685240 40 1 0 1.460714 5.884172 7.161731 41 1 0 1.945491 8.504570 2.369603 42 1 0 0.500683 10.889588 -0.871968 43 1 0 -1.373829 11.707988 0.599933 44 1 0 -0.910522 10.826671 5.195704 45 1 0 0.187955 9.910933 6.236566 46 1 0 -0.383977 6.452759 3.711920 47 1 0 -2.151511 6.493593 3.618074 48 1 0 -1.181180 7.376826 2.433268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829068 0.000000 3 F 8.625004 5.410432 0.000000 4 O 4.656844 4.216297 4.776673 0.000000 5 N 5.378783 3.434942 5.616181 3.003073 0.000000 6 N 6.179228 4.712079 5.779355 3.122542 1.348209 7 N 7.490946 4.551503 5.739483 4.791098 2.185591 8 N 2.551755 5.222771 7.406995 2.813234 4.511616 9 N 9.329700 12.578297 13.263012 9.037323 10.424309 10 C 7.348621 5.181654 5.817912 4.227506 2.074583 11 C 6.310974 3.328007 5.588895 4.112496 1.344604 12 C 3.966630 2.912362 5.886402 2.415820 1.439876 13 C 3.993758 2.859988 4.866710 1.402351 2.492778 14 C 2.842495 3.063290 5.791091 2.435926 3.824628 15 C 3.753257 3.991301 5.470960 2.900247 5.032948 16 C 1.733293 4.198892 7.108841 2.963857 4.295420 17 C 1.713126 6.227992 9.483277 5.008882 5.941131 18 C 2.539030 6.266514 8.776989 4.119176 5.452593 19 C 8.173692 11.466188 12.351983 8.007629 9.417454 20 C 3.976255 7.542337 9.512578 4.796846 6.225622 21 C 4.691147 8.609344 10.869269 6.120281 7.218697 22 C 6.062009 9.830007 11.688124 7.001311 8.158419 23 C 6.750512 10.111397 11.294022 6.797999 8.233726 24 C 6.282119 9.224420 9.995185 5.635808 7.377990 25 C 4.969769 7.914233 9.033650 4.504021 6.329388 26 C 5.198329 2.365994 3.613904 2.345141 2.879575 27 C 6.351735 3.615600 2.342618 2.632899 3.659288 28 C 7.499927 4.069113 1.341349 4.014318 4.607532 29 C 7.729730 3.612056 2.345132 4.923592 4.944963 30 C 6.817922 2.344418 3.600646 4.775942 4.393524 31 C 5.516380 1.357507 4.053282 3.665506 3.359997 32 H 8.261062 6.232190 6.229418 4.908822 3.112520 33 H 6.238679 2.677960 5.791924 4.642687 2.127133 34 H 4.172384 4.758486 5.715111 0.970468 3.405158 35 H 2.838189 2.351687 6.086712 3.346844 4.021722 36 H 2.445660 7.117571 10.556639 6.066775 6.843554 37 H 4.413759 8.606450 11.378505 6.623390 7.436060 38 H 6.758144 10.679565 12.733488 8.021964 9.000556 39 H 7.104838 9.676363 9.854803 5.813101 7.718914 40 H 4.908868 7.316174 8.025745 3.645006 5.825014 41 H 6.506692 4.498666 2.585754 2.238046 3.911988 42 H 8.753594 4.499093 2.583111 5.962552 5.904928 43 H 7.248950 2.555797 4.497688 5.740231 5.050119 44 H 3.702353 2.318732 6.393022 3.345339 2.052953 45 H 3.616374 3.891723 6.706950 2.579130 2.052930 46 H 4.228226 4.803662 5.417895 2.552693 5.201496 47 H 3.541167 4.577941 6.408560 3.896053 5.934569 48 H 4.646251 3.727230 4.683929 3.257782 5.184090 6 7 8 9 10 6 N 0.000000 7 N 2.260892 0.000000 8 N 4.822421 6.672086 0.000000 9 N 9.773407 11.989315 7.608861 0.000000 10 C 1.318526 1.356297 6.124553 10.821524 0.000000 11 C 2.202711 1.316014 5.755363 11.718511 2.080451 12 C 2.434902 3.585358 3.287479 9.919635 3.462243 13 C 3.212625 4.412423 2.960520 9.977624 4.228649 14 C 4.648254 5.820816 2.465670 10.013752 5.718325 15 C 5.700042 6.886224 3.136594 10.290188 6.731168 16 C 4.954244 6.458874 1.300605 8.866873 6.173874 17 C 6.426324 8.089218 2.300858 7.743878 7.684724 18 C 5.701519 7.599848 1.376120 6.844970 7.008463 19 C 8.845061 11.070725 6.467126 1.158867 9.948468 20 C 6.175042 8.263953 2.455389 5.378910 7.470343 21 C 7.143060 9.194690 3.725379 4.819617 8.395217 22 C 7.890857 10.021643 4.864663 3.500806 9.095967 23 C 7.788667 10.009660 5.071725 2.586678 8.964420 24 C 6.908373 9.160169 4.231002 3.503762 8.101037 25 C 6.047938 8.253943 2.852554 4.823023 7.313249 26 C 3.666687 4.168508 4.417996 11.335186 4.292095 27 C 4.046950 4.522001 5.181524 11.559976 4.496368 28 C 5.021866 4.951594 6.523581 12.887433 5.169336 29 C 5.617357 5.085148 7.186252 13.940732 5.637033 30 C 5.345949 4.762605 6.661579 13.763199 5.468623 31 C 4.422220 4.293343 5.338259 12.521777 4.818341 32 H 2.093362 2.143891 6.849358 10.830960 1.077111 33 H 3.225294 2.145101 6.092642 12.481334 3.138543 34 H 3.441185 5.353399 2.001063 8.161754 4.678467 35 H 5.075270 5.883975 3.315425 10.918080 6.020530 36 H 7.312429 8.950450 3.339673 7.700190 8.550494 37 H 7.507326 9.423833 4.067261 5.621164 8.739569 38 H 8.739354 10.821814 5.822283 3.478930 9.910414 39 H 7.118763 9.376320 4.866749 3.484937 8.244993 40 H 5.548919 7.730767 2.497083 5.636261 6.806229 41 H 3.979533 4.870712 4.937484 10.789142 4.540051 42 H 6.530793 5.772598 8.255028 14.950425 6.406840 43 H 6.101663 5.247176 7.413232 14.648389 6.134199 44 H 3.278208 3.907051 3.767492 10.646645 4.105195 45 H 2.596550 4.192450 2.685318 8.939485 3.798378 46 H 5.619707 7.053533 2.930196 9.537898 6.699498 47 H 6.658083 7.845084 3.443720 10.479572 7.723106 48 H 5.901776 6.797166 4.136757 11.234239 6.777466 11 12 13 14 15 11 C 0.000000 12 C 2.507492 0.000000 13 C 3.426940 1.547503 0.000000 14 C 4.698551 2.530397 1.561129 0.000000 15 C 5.861104 3.896547 2.548969 1.529006 0.000000 16 C 5.369035 2.891655 2.505609 1.499202 2.477742 17 C 7.061189 4.642941 4.775899 3.903956 4.685747 18 C 6.700547 4.260872 4.244027 3.657667 4.329552 19 C 10.726435 8.843496 8.896626 8.886681 9.195251 20 C 7.537188 5.240657 5.257458 4.914581 5.441771 21 C 8.495629 6.283404 6.501575 6.128400 6.734157 22 C 9.452828 7.360923 7.564893 7.319995 7.836865 23 C 9.557510 7.552621 7.597666 7.512106 7.872112 24 C 8.716465 6.711554 6.566850 6.564448 6.804944 25 C 7.673519 5.513247 5.313569 5.206448 5.503889 26 C 3.272107 2.526763 1.516911 2.515673 3.005900 27 C 3.979680 3.630198 2.524335 3.557450 3.574425 28 C 4.563797 4.767140 3.792832 4.698192 4.578839 29 C 4.595423 5.104092 4.332911 5.070867 5.084126 30 C 3.987306 4.385669 3.832032 4.403618 4.703266 31 C 3.276387 3.084967 2.547517 3.130451 3.707536 32 H 3.119893 4.447628 5.127865 6.640190 7.571823 33 H 1.077384 2.827669 3.677451 4.707320 5.882589 34 H 4.652848 2.617255 1.920180 2.505693 3.040651 35 H 4.650622 2.758515 2.158494 1.090113 2.155236 36 H 7.931864 5.585979 5.826702 4.937436 5.690530 37 H 8.646748 6.439051 6.792883 6.298272 7.021400 38 H 10.263910 8.222187 8.525296 8.251434 8.816784 39 H 9.039313 7.172802 6.907060 7.035371 7.137399 40 H 7.155843 5.029526 4.594368 4.575020 4.723044 41 H 4.471115 3.882941 2.718491 3.785193 3.665335 42 H 5.418766 6.151035 5.412202 6.114644 6.041175 43 H 4.457496 5.044655 4.676066 5.090824 5.453518 44 H 2.653066 1.086915 2.180419 2.667932 4.137288 45 H 3.279073 1.087603 2.157068 2.840149 4.205570 46 H 6.161890 4.167622 2.765957 2.155793 1.088097 47 H 6.755828 4.689157 3.499580 2.165697 1.088619 48 H 5.811347 4.236013 2.803073 2.164681 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.425409 0.000000 18 C 2.222775 1.367128 0.000000 19 C 7.717340 6.598693 5.686109 0.000000 20 C 3.586004 2.530526 1.466151 4.220048 0.000000 21 C 4.711682 3.019424 2.496237 3.709493 1.398137 22 C 5.962643 4.395018 3.763842 2.447144 2.416661 23 C 6.306149 5.195537 4.258303 1.427813 2.792236 24 C 5.521383 4.933846 3.752536 2.448201 2.416609 25 C 4.140993 3.756438 2.478202 3.711444 1.397559 26 C 3.835266 6.192556 5.728592 10.280592 6.745022 27 C 4.832324 7.195246 6.543432 10.566939 7.381754 28 C 6.074867 8.472253 7.887049 11.912204 8.757767 29 C 6.521071 8.908566 8.512575 12.927072 9.528911 30 C 5.824398 8.126208 7.909461 12.702174 9.051467 31 C 4.494981 6.773406 6.558167 11.442459 7.717279 32 H 7.039823 8.459057 7.685556 10.041043 7.979469 33 H 5.485207 7.208774 7.030513 11.452470 8.019825 34 H 2.503649 4.249302 3.238410 7.107530 3.831384 35 H 2.116673 4.255869 4.324773 9.777414 5.690272 36 H 3.480403 1.076056 2.205487 6.594700 2.930947 37 H 4.819558 2.726487 2.720139 4.572629 2.154179 38 H 6.850001 5.056390 4.635802 2.664717 3.396908 39 H 6.159559 5.870826 4.619178 2.667142 3.396641 40 H 3.755859 4.023299 2.673797 4.583905 2.142620 41 H 4.855594 7.116031 6.287209 9.838416 6.944579 42 H 7.578585 9.968319 9.584857 13.950860 10.597862 43 H 6.467109 8.670230 8.595818 13.570307 9.808509 44 H 3.050652 4.666858 4.602591 9.546731 5.747198 45 H 2.621849 3.920348 3.444849 7.860529 4.307030 46 H 2.745749 4.790407 4.148548 8.479559 5.022506 47 H 2.700174 4.528977 4.396956 9.376834 5.560221 48 H 3.427233 5.715111 5.378402 10.156586 6.479547 21 22 23 24 25 21 C 0.000000 22 C 1.381194 0.000000 23 C 2.404696 1.398172 0.000000 24 C 2.780672 2.419161 1.396987 0.000000 25 C 2.407824 2.781466 2.405197 1.382456 0.000000 26 C 8.010447 9.054316 9.017916 7.917477 6.705567 27 C 8.711341 9.629388 9.397465 8.181054 7.086244 28 C 10.088223 11.011392 10.762529 9.527834 8.452540 29 C 10.816235 11.836508 11.716786 10.542345 9.389624 30 C 10.267553 11.381443 11.422412 10.346390 9.112522 31 C 8.909752 10.042611 10.138066 9.111315 7.850428 32 H 8.859778 9.422995 9.178462 8.326463 7.691819 33 H 8.965843 10.018737 10.224579 9.407352 8.281611 34 H 5.161862 6.039024 5.864704 4.735525 3.559314 35 H 6.795795 8.059339 8.379485 7.516664 6.144856 36 H 2.916147 4.237657 5.263258 5.278205 4.283542 37 H 1.081002 2.127647 3.379902 3.861484 3.391662 38 H 2.141451 1.080256 2.149756 3.396617 3.861688 39 H 3.860971 3.396955 2.148863 1.080315 2.142152 40 H 3.384470 3.861224 3.385782 2.138434 1.079798 41 H 8.297460 9.103388 8.738238 7.465179 6.468018 42 H 11.891434 12.903198 12.758012 11.564106 10.430519 43 H 10.972639 12.136856 12.263516 11.238033 9.974263 44 H 6.687999 7.863554 8.214866 7.471944 6.225745 45 H 5.276146 6.330548 6.569926 5.821106 4.656985 46 H 6.378093 7.351718 7.219062 6.058821 4.838061 47 H 6.761583 7.902701 8.040239 7.066833 5.765425 48 H 7.788487 8.875648 8.857924 7.737299 6.466789 26 27 28 29 30 26 C 0.000000 27 C 1.390842 0.000000 28 C 2.398655 1.382612 0.000000 29 C 2.816027 2.424465 1.382412 0.000000 30 C 2.437074 2.783414 2.377692 1.387731 0.000000 31 C 1.389658 2.373258 2.711950 2.385199 1.380110 32 H 5.183491 5.182822 5.782352 6.348288 6.342698 33 H 3.340239 4.224860 4.646637 4.370500 3.508223 34 H 3.183017 3.590407 4.972397 5.854282 5.615973 35 H 2.705438 3.936473 4.874056 4.942964 4.030481 36 H 7.235962 8.264003 9.534044 9.935011 9.104289 37 H 8.304169 9.142884 10.501399 11.113252 10.441444 38 H 10.027474 10.649622 12.032223 12.824568 12.320944 39 H 8.147567 8.229590 9.529069 10.638405 10.582141 40 H 5.892478 6.152788 7.500141 8.492522 8.311986 41 H 2.140567 1.078112 2.142557 3.396468 3.861432 42 H 3.895370 3.394929 2.139103 1.079619 2.158967 43 H 3.399962 3.862728 3.372343 2.159775 1.079916 44 H 2.887011 4.182730 5.160534 5.220508 4.249729 45 H 3.444928 4.433607 5.670266 6.125476 5.453000 46 H 3.359193 3.616841 4.722806 5.487927 5.324363 47 H 3.998257 4.617604 5.529447 5.916083 5.449250 48 H 2.664536 3.043431 3.800999 4.218034 3.951752 31 32 33 34 35 31 C 0.000000 32 H 5.784923 0.000000 33 H 2.897888 4.150035 0.000000 34 H 4.418031 5.319480 5.200117 0.000000 35 H 2.795797 7.020206 4.412446 3.510863 0.000000 36 H 7.755266 9.303794 8.052685 5.284453 5.196720 37 H 9.066051 9.275608 9.017862 5.699282 6.814714 38 H 10.967959 10.217480 10.811836 7.063282 8.930249 39 H 9.418718 8.366680 9.793661 5.001693 8.048080 40 H 7.106867 7.202962 7.770189 2.753720 5.593361 41 H 3.357589 5.080154 4.917398 3.149792 4.415068 42 H 3.376613 7.039585 5.143385 6.903033 5.941013 43 H 2.128565 7.028477 3.755590 6.533559 4.520533 44 H 2.960268 5.149506 2.562770 3.526833 2.457739 45 H 4.132077 4.662043 3.720873 2.376761 3.251342 46 H 4.351168 7.430384 6.361101 2.581159 3.053565 47 H 4.501219 8.586114 6.690165 3.872757 2.513858 48 H 3.199966 7.619240 5.749624 3.675956 2.478453 36 37 38 39 40 36 H 0.000000 37 H 2.283546 0.000000 38 H 4.694993 2.453450 0.000000 39 H 6.291099 4.941749 4.287088 0.000000 40 H 4.752811 4.282704 4.941461 2.469768 0.000000 41 H 8.189367 8.841156 10.147749 7.409377 5.483246 42 H 10.990031 12.191755 13.895900 11.621817 9.513999 43 H 9.595153 11.060904 13.042061 11.528035 9.220014 44 H 5.530417 6.675727 8.660014 8.024409 5.823773 45 H 4.820576 5.442162 7.169067 6.361037 4.323269 46 H 5.807046 6.822091 8.376483 6.278627 3.953148 47 H 5.430820 6.960008 8.834565 7.472859 5.096771 48 H 6.718926 8.081145 9.867299 7.989610 5.618362 41 42 43 44 45 41 H 0.000000 42 H 4.275929 0.000000 43 H 4.940800 2.519933 0.000000 44 H 4.640669 6.229935 4.702390 0.000000 45 H 4.474393 7.182396 6.118840 1.768791 0.000000 46 H 3.382036 6.440505 6.187221 4.648653 4.319712 47 H 4.731610 6.820512 6.074856 4.775409 4.899777 48 H 3.324444 5.108105 4.707143 4.427837 4.770881 46 47 48 46 H 0.000000 47 H 1.770494 0.000000 48 H 1.767592 1.767883 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393425 0.0703518 0.0656439 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.7056629135 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.6658403613 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65150.chk" B after Tr= 0.000006 0.000004 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 3.47D-15 for 1367 31. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 2562 2451. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54787844 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 -0.000000307 0.000000521 -0.000000598 2 9 0.000000976 0.000001066 0.000000255 3 9 0.000001001 0.000000763 0.000000459 4 8 0.000000091 0.000000023 0.000000080 5 7 0.000000792 -0.000000113 0.000000735 6 7 0.000000611 -0.000000454 0.000000859 7 7 0.000001299 -0.000000155 0.000001269 8 7 -0.000000471 -0.000000012 -0.000000407 9 7 -0.000002101 -0.000002287 -0.000000521 10 6 0.000000967 -0.000000570 0.000001238 11 6 0.000001143 0.000000108 0.000000994 12 6 0.000000462 0.000000130 0.000000374 13 6 0.000000353 0.000000332 0.000000101 14 6 0.000000102 0.000000623 -0.000000277 15 6 -0.000000044 0.000000831 -0.000000572 16 6 -0.000000175 0.000000342 -0.000000381 17 6 -0.000000690 0.000000028 -0.000000635 18 6 -0.000000725 -0.000000212 -0.000000564 19 6 -0.000002048 -0.000001810 -0.000000694 20 6 -0.000001011 -0.000000672 -0.000000523 21 6 -0.000001213 -0.000000958 -0.000000485 22 6 -0.000001386 -0.000001406 -0.000000634 23 6 -0.000001545 -0.000001529 -0.000000489 24 6 -0.000001369 -0.000001271 -0.000000286 25 6 -0.000001011 -0.000000875 -0.000000456 26 6 0.000000670 0.000000634 0.000000242 27 6 0.000000698 0.000000564 0.000000275 28 6 0.000001009 0.000000831 0.000000404 29 6 0.000001301 0.000001183 0.000000467 30 6 0.000001299 0.000001259 0.000000395 31 6 0.000000983 0.000000981 0.000000294 32 1 0.000000990 -0.000000816 0.000001397 33 1 0.000001282 0.000000415 0.000000920 34 1 -0.000000135 -0.000000143 -0.000000036 35 1 0.000000305 0.000000909 -0.000000270 36 1 -0.000000866 -0.000000032 -0.000000750 37 1 -0.000001218 -0.000000794 -0.000000617 38 1 -0.000001713 -0.000001519 -0.000000670 39 1 -0.000001440 -0.000001364 -0.000000431 40 1 -0.000000908 -0.000000643 -0.000000432 41 1 0.000000459 0.000000297 0.000000235 42 1 0.000001538 0.000001385 0.000000561 43 1 0.000001522 0.000001518 0.000000460 44 1 0.000000611 0.000000369 0.000000333 45 1 0.000000227 -0.000000137 0.000000279 46 1 -0.000000254 0.000000578 -0.000000575 47 1 -0.000000229 0.000001022 -0.000000832 48 1 0.000000166 0.000001061 -0.000000488 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002287 RMS 0.000000860 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000261 RMS 0.000000034 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= 4.14D-11 DEPred=-6.72D-12 R=-6.16D+00 Trust test=-6.16D+00 RLast= 3.26D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 ITU= -1 0 -1 -1 -1 -1 0 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 0 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 Eigenvalues --- 0.00173 0.00196 0.00310 0.00371 0.00691 Eigenvalues --- 0.00860 0.01142 0.01376 0.01700 0.01776 Eigenvalues --- 0.01839 0.01878 0.01945 0.02113 0.02127 Eigenvalues --- 0.02183 0.02194 0.02222 0.02231 0.02237 Eigenvalues --- 0.02247 0.02257 0.02267 0.02281 0.02296 Eigenvalues --- 0.02310 0.02319 0.02320 0.02335 0.02404 Eigenvalues --- 0.02503 0.02589 0.02658 0.03770 0.04565 Eigenvalues --- 0.04861 0.05001 0.05392 0.05463 0.05590 Eigenvalues --- 0.05706 0.06019 0.06601 0.06758 0.07133 Eigenvalues --- 0.07617 0.08081 0.08322 0.09526 0.12798 Eigenvalues --- 0.15292 0.15551 0.15887 0.15922 0.15996 Eigenvalues --- 0.16001 0.16001 0.16003 0.16006 0.16021 Eigenvalues --- 0.16031 0.16130 0.16233 0.16700 0.17182 Eigenvalues --- 0.19021 0.19625 0.20968 0.22059 0.22245 Eigenvalues --- 0.22712 0.23006 0.23139 0.23777 0.24111 Eigenvalues --- 0.24488 0.24647 0.24897 0.25001 0.25008 Eigenvalues --- 0.25607 0.25786 0.26023 0.26425 0.27438 Eigenvalues --- 0.29720 0.29863 0.30634 0.30965 0.32535 Eigenvalues --- 0.33769 0.34294 0.34803 0.34988 0.35047 Eigenvalues --- 0.35136 0.35329 0.35526 0.35894 0.35955 Eigenvalues --- 0.35992 0.36022 0.36034 0.36084 0.36179 Eigenvalues --- 0.36504 0.36575 0.36637 0.37341 0.38356 Eigenvalues --- 0.39233 0.41306 0.41933 0.42929 0.43212 Eigenvalues --- 0.43499 0.44250 0.46140 0.46472 0.47200 Eigenvalues --- 0.47266 0.47540 0.48007 0.48353 0.48635 Eigenvalues --- 0.48856 0.50051 0.51082 0.52332 0.52822 Eigenvalues --- 0.53079 0.53695 0.54955 0.56202 0.60955 Eigenvalues --- 0.64658 0.68365 1.29424 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 168 167 166 165 164 163 162 161 160 159 RFO step: Lambda=-2.14633112D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72891031D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004236 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27545 0.00000 0.00000 -0.00000 -0.00000 3.27545 R2 3.23734 0.00000 0.00000 -0.00000 -0.00000 3.23734 R3 2.56532 0.00000 0.00000 0.00000 0.00000 2.56532 R4 2.53478 -0.00000 0.00000 -0.00000 -0.00000 2.53478 R5 2.65006 -0.00000 0.00000 -0.00000 -0.00000 2.65006 R6 1.83392 0.00000 0.00000 -0.00000 -0.00000 1.83392 R7 2.54775 -0.00000 0.00000 -0.00000 -0.00000 2.54774 R8 2.54093 0.00000 0.00000 0.00000 0.00000 2.54093 R9 2.72097 0.00000 0.00000 -0.00000 -0.00000 2.72097 R10 2.49165 -0.00000 0.00000 0.00000 0.00000 2.49165 R11 2.56303 0.00000 0.00000 0.00000 0.00000 2.56303 R12 2.48691 0.00000 0.00000 -0.00000 -0.00000 2.48691 R13 2.45779 -0.00000 0.00000 -0.00000 -0.00000 2.45779 R14 2.60049 0.00000 0.00000 0.00000 0.00000 2.60049 R15 2.18994 0.00000 0.00000 0.00000 0.00000 2.18994 R16 2.03545 0.00000 0.00000 -0.00000 -0.00000 2.03545 R17 2.03596 0.00000 0.00000 -0.00000 -0.00000 2.03596 R18 2.92436 -0.00000 0.00000 0.00000 0.00000 2.92436 R19 2.05397 -0.00000 0.00000 -0.00000 -0.00000 2.05397 R20 2.05527 -0.00000 0.00000 -0.00000 -0.00000 2.05527 R21 2.95011 0.00000 0.00000 -0.00000 -0.00000 2.95011 R22 2.86655 0.00000 0.00000 0.00000 0.00000 2.86655 R23 2.88940 0.00000 0.00000 0.00000 0.00000 2.88940 R24 2.83308 -0.00000 0.00000 0.00000 0.00000 2.83308 R25 2.06002 0.00000 0.00000 0.00000 0.00000 2.06002 R26 2.05621 -0.00000 0.00000 0.00000 0.00000 2.05621 R27 2.05719 0.00000 0.00000 0.00000 0.00000 2.05719 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58350 0.00000 0.00000 0.00000 0.00000 2.58350 R30 2.03345 0.00000 0.00000 -0.00000 -0.00000 2.03345 R31 2.77062 0.00000 0.00000 0.00000 0.00000 2.77062 R32 2.69818 -0.00000 0.00000 -0.00000 -0.00000 2.69817 R33 2.64210 0.00000 0.00000 0.00000 0.00000 2.64210 R34 2.64100 0.00000 0.00000 0.00000 0.00000 2.64100 R35 2.61008 -0.00000 0.00000 -0.00000 -0.00000 2.61008 R36 2.04280 0.00000 0.00000 -0.00000 -0.00000 2.04280 R37 2.64216 -0.00000 0.00000 -0.00000 -0.00000 2.64216 R38 2.04139 -0.00000 0.00000 -0.00000 -0.00000 2.04139 R39 2.63992 -0.00000 0.00000 -0.00000 -0.00000 2.63992 R40 2.61246 -0.00000 0.00000 0.00000 0.00000 2.61246 R41 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R42 2.04052 0.00000 0.00000 -0.00000 -0.00000 2.04052 R43 2.62831 0.00000 0.00000 0.00000 0.00000 2.62831 R44 2.62607 0.00000 0.00000 -0.00000 -0.00000 2.62607 R45 2.61276 -0.00000 0.00000 -0.00000 -0.00000 2.61276 R46 2.03734 -0.00000 0.00000 0.00000 0.00000 2.03734 R47 2.61238 -0.00000 0.00000 0.00000 0.00000 2.61238 R48 2.62243 -0.00000 0.00000 -0.00000 -0.00000 2.62243 R49 2.04018 -0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60803 0.00000 0.00000 0.00000 0.00000 2.60803 R51 2.04075 -0.00000 0.00000 -0.00000 -0.00000 2.04074 A1 1.56128 -0.00000 0.00000 -0.00000 -0.00000 1.56128 A2 1.86094 0.00000 0.00000 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0.00000 2.09695 A59 2.09222 0.00000 0.00000 -0.00000 -0.00000 2.09222 A60 2.09169 0.00000 0.00000 0.00000 0.00000 2.09169 A61 2.09049 0.00000 0.00000 0.00000 0.00000 2.09049 A62 2.10100 -0.00000 0.00000 -0.00000 -0.00000 2.10100 A63 2.10747 -0.00000 0.00000 0.00000 0.00000 2.10747 A64 2.08015 0.00000 0.00000 0.00000 0.00000 2.08015 A65 2.09555 0.00000 0.00000 -0.00000 -0.00000 2.09555 A66 2.10181 -0.00000 0.00000 -0.00000 -0.00000 2.10180 A67 2.13590 0.00000 0.00000 0.00000 0.00000 2.13590 A68 2.04547 -0.00000 0.00000 -0.00000 -0.00000 2.04547 A69 2.08975 0.00000 0.00000 0.00000 0.00000 2.08975 A70 2.08893 -0.00000 0.00000 0.00000 0.00000 2.08893 A71 2.10449 -0.00000 0.00000 -0.00000 -0.00000 2.10449 A72 2.07042 -0.00000 0.00000 0.00000 0.00000 2.07042 A73 2.07429 -0.00000 0.00000 0.00000 0.00000 2.07429 A74 2.13847 0.00000 0.00000 -0.00000 -0.00000 2.13847 A75 2.06400 0.00000 0.00000 0.00000 0.00000 2.06400 A76 2.09697 0.00000 0.00000 0.00000 0.00000 2.09697 A77 2.12219 -0.00000 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-0.00000 -0.00000 -0.01415 D103 -0.00351 -0.00000 0.00000 0.00000 0.00000 -0.00351 D104 3.13152 0.00000 0.00000 0.00000 0.00000 3.13152 D105 0.03077 0.00000 0.00000 0.00000 0.00000 0.03077 D106 -3.13430 0.00000 0.00000 0.00000 0.00000 -3.13430 D107 -3.11498 0.00000 0.00000 -0.00000 -0.00000 -3.11499 D108 0.00313 0.00000 0.00000 -0.00000 -0.00000 0.00313 D109 -3.14026 0.00000 0.00000 0.00000 0.00000 -3.14026 D110 -0.00066 0.00000 0.00000 -0.00000 -0.00000 -0.00066 D111 0.00795 -0.00000 0.00000 -0.00000 -0.00000 0.00795 D112 -3.13564 -0.00000 0.00000 -0.00000 -0.00000 -3.13564 D113 -3.13826 -0.00000 0.00000 -0.00000 -0.00000 -3.13826 D114 -0.00363 -0.00000 0.00000 -0.00000 -0.00000 -0.00363 D115 0.00534 -0.00000 0.00000 0.00000 0.00000 0.00534 D116 3.13996 0.00000 0.00000 0.00000 0.00000 3.13996 D117 -0.00564 -0.00000 0.00000 -0.00000 -0.00000 -0.00564 D118 3.13151 -0.00000 0.00000 0.00000 0.00000 3.13151 D119 -3.14016 -0.00000 0.00000 -0.00000 -0.00000 -3.14016 D120 -0.00302 -0.00000 0.00000 0.00000 0.00000 -0.00302 D121 3.11986 0.00000 0.00000 0.00000 0.00000 3.11986 D122 0.00151 0.00000 0.00000 0.00000 0.00000 0.00151 D123 -0.01739 -0.00000 0.00000 0.00000 0.00000 -0.01739 D124 -3.13574 0.00000 0.00000 0.00000 0.00000 -3.13574 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000267 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-1.558528D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901161 8.086267 6.690731 2 9 0 -1.728361 11.014395 3.034136 3 9 0 2.309216 9.219924 -0.088465 4 8 0 1.183018 8.321550 4.465786 5 7 0 1.082120 11.276525 4.991509 6 7 0 2.353317 11.065648 5.388062 7 7 0 2.189138 12.999823 4.228904 8 7 0 -0.473193 7.322548 6.508634 9 7 0 3.562771 4.013025 12.045132 10 6 0 2.973070 12.125766 4.907888 11 6 0 1.006488 12.426889 4.299480 12 6 0 0.044198 10.308587 5.234527 13 6 0 0.064048 9.132850 4.228538 14 6 0 -1.251574 8.307426 4.386448 15 6 0 -1.243556 7.077591 3.477986 16 6 0 -1.419513 7.883126 5.814513 17 6 0 -2.169800 7.365880 8.062209 18 6 0 -0.873575 7.026027 7.791395 19 6 0 2.812871 4.525998 11.325771 20 6 0 0.072002 6.389154 8.713282 21 6 0 -0.186761 6.321698 10.085608 22 6 0 0.705696 5.710440 10.944433 23 6 0 1.886745 5.156840 10.440911 24 6 0 2.159093 5.225079 9.072429 25 6 0 1.257309 5.835997 8.221106 26 6 0 0.181197 9.636754 2.802572 27 6 0 1.215620 9.197562 1.983107 28 6 0 1.303571 9.659248 0.682827 29 6 0 0.394434 10.553033 0.148336 30 6 0 -0.638783 11.002668 0.958327 31 6 0 -0.723224 10.538861 2.255423 32 1 0 4.028646 12.277086 5.059646 33 1 0 0.081404 12.794391 3.887269 34 1 0 1.035044 7.887694 5.321170 35 1 0 -2.084298 8.956788 4.115804 36 1 0 -2.728261 7.215750 8.969667 37 1 0 -1.085781 6.764741 10.490629 38 1 0 0.500999 5.664334 12.004115 39 1 0 3.072661 4.797792 8.685262 40 1 0 1.460776 5.884295 7.161753 41 1 0 1.945474 8.504550 2.369595 42 1 0 0.500674 10.889582 -0.871970 43 1 0 -1.373823 11.708000 0.599939 44 1 0 -0.910506 10.826680 5.195707 45 1 0 0.187967 9.910932 6.236565 46 1 0 -0.384002 6.452767 3.711908 47 1 0 -2.151537 6.493609 3.618084 48 1 0 -1.181216 7.376842 2.433268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829087 0.000000 3 F 8.625004 5.410432 0.000000 4 O 4.656851 4.216297 4.776672 0.000000 5 N 5.378813 3.434941 5.616182 3.003072 0.000000 6 N 6.179255 4.712079 5.779358 3.122541 1.348208 7 N 7.490979 4.551504 5.739488 4.791098 2.185591 8 N 2.551755 5.222769 7.406993 2.813231 4.511608 9 N 9.329702 12.578287 13.263007 9.037317 10.424283 10 C 7.348651 5.181654 5.817917 4.227505 2.074583 11 C 6.311006 3.328008 5.588898 4.112496 1.344604 12 C 3.966658 2.912361 5.886402 2.415821 1.439876 13 C 3.993770 2.859989 4.866710 1.402351 2.492777 14 C 2.842494 3.063291 5.791089 2.435926 3.824628 15 C 3.753240 3.991299 5.470955 2.900249 5.032948 16 C 1.733293 4.198897 7.108839 2.963857 4.295424 17 C 1.713126 6.228006 9.483277 5.008888 5.941156 18 C 2.539031 6.266519 8.776989 4.119179 5.452600 19 C 8.173694 11.466180 12.351979 8.007623 9.417430 20 C 3.976256 7.542339 9.512578 4.796847 6.225619 21 C 4.691147 8.609367 10.869286 6.120303 7.218741 22 C 6.062009 9.830024 11.688138 7.001328 8.158450 23 C 6.750514 10.111392 11.294019 6.797995 8.233708 24 C 6.282122 9.224395 9.995164 5.635780 7.377925 25 C 4.969773 7.914208 9.033628 4.503990 6.329324 26 C 5.198338 2.365994 3.613904 2.345140 2.879575 27 C 6.351739 3.615600 2.342618 2.632899 3.659288 28 C 7.499930 4.069114 1.341349 4.014318 4.607533 29 C 7.729736 3.612056 2.345132 4.923592 4.944964 30 C 6.817932 2.344418 3.600646 4.775942 4.393525 31 C 5.516392 1.357507 4.053282 3.665505 3.359997 32 H 8.261091 6.232191 6.229424 4.908822 3.112520 33 H 6.238712 2.677961 5.791927 4.642687 2.127133 34 H 4.172390 4.758486 5.715111 0.970468 3.405153 35 H 2.838190 2.351689 6.086713 3.346844 4.021721 36 H 2.445658 7.117586 10.556639 6.066782 6.843584 37 H 4.413758 8.606495 11.378539 6.623431 7.436149 38 H 6.758144 10.679594 12.733513 8.021992 9.000613 39 H 7.104842 9.676321 9.854765 5.813055 7.718812 40 H 4.908874 7.316129 8.025703 3.644941 5.824902 41 H 6.506693 4.498666 2.585754 2.238045 3.911989 42 H 8.753599 4.499093 2.583111 5.962552 5.904929 43 H 7.248962 2.555797 4.497688 5.740231 5.050120 44 H 3.702387 2.318731 6.393022 3.345340 2.052953 45 H 3.616404 3.891722 6.706951 2.579131 2.052930 46 H 4.228214 4.803657 5.417879 2.552692 5.201493 47 H 3.541138 4.577944 6.408557 3.896052 5.934569 48 H 4.646233 3.727224 4.683930 3.257791 5.184092 6 7 8 9 10 6 N 0.000000 7 N 2.260892 0.000000 8 N 4.822410 6.672078 0.000000 9 N 9.773375 11.989279 7.608861 0.000000 10 C 1.318526 1.356297 6.124543 10.821487 0.000000 11 C 2.202711 1.316014 5.755356 11.718482 2.080451 12 C 2.434902 3.585358 3.287472 9.919617 3.462243 13 C 3.212625 4.412424 2.960517 9.977616 4.228649 14 C 4.648254 5.820817 2.465672 10.013753 5.718325 15 C 5.700042 6.886225 3.136604 10.290205 6.731168 16 C 4.954246 6.458878 1.300604 8.866873 6.173877 17 C 6.426347 8.089245 2.300858 7.743880 7.684749 18 C 5.701525 7.599855 1.376120 6.844971 7.008469 19 C 8.845032 11.070693 6.467126 1.158867 9.948435 20 C 6.175038 8.263949 2.455389 5.378911 7.470338 21 C 7.143109 9.194739 3.725384 4.819616 8.395268 22 C 7.890891 10.021677 4.864667 3.500805 9.096003 23 C 7.788644 10.009637 5.071725 2.586678 8.964394 24 C 6.908294 9.160091 4.230999 3.503762 8.100953 25 C 6.047861 8.253871 2.852549 4.823023 7.313170 26 C 3.666688 4.168511 4.417994 11.335179 4.292096 27 C 4.046952 4.522005 5.181522 11.559970 4.496371 28 C 5.021868 4.951599 6.523579 12.887427 5.169340 29 C 5.617359 5.085153 7.186251 13.940725 5.637037 30 C 5.345950 4.762609 6.661577 13.763191 5.468625 31 C 4.422221 4.293345 5.338257 12.521769 4.818343 32 H 2.093362 2.143891 6.849348 10.830917 1.077111 33 H 3.225294 2.145101 6.092635 12.481308 3.138543 34 H 3.441178 5.353395 2.001060 8.161749 4.678461 35 H 5.075269 5.883976 3.315424 10.918078 6.020530 36 H 7.312458 8.950482 3.339673 7.700196 8.550525 37 H 7.507422 9.423934 4.067272 5.621162 8.739672 38 H 8.739419 10.821881 5.822288 3.478930 9.910483 39 H 7.118638 9.376196 4.866743 3.484938 8.244858 40 H 5.548786 7.730643 2.497073 5.636260 6.806092 41 H 3.979535 4.870716 4.937482 10.789137 4.540054 42 H 6.530795 5.772604 8.255027 14.950418 6.406845 43 H 6.101665 5.247179 7.413231 14.648380 6.134202 44 H 3.278208 3.907051 3.767487 10.646630 4.105195 45 H 2.596550 4.192450 2.685309 8.939466 3.798378 46 H 5.619704 7.053529 2.930213 9.537923 6.699494 47 H 6.658083 7.845086 3.443727 10.479587 7.723107 48 H 5.901781 6.797169 4.136768 11.234260 6.777471 11 12 13 14 15 11 C 0.000000 12 C 2.507493 0.000000 13 C 3.426941 1.547503 0.000000 14 C 4.698552 2.530397 1.561128 0.000000 15 C 5.861104 3.896547 2.548969 1.529006 0.000000 16 C 5.369040 2.891660 2.505610 1.499202 2.477742 17 C 7.061215 4.642963 4.775908 3.903956 4.685738 18 C 6.700554 4.260879 4.244031 3.657668 4.329554 19 C 10.726409 8.843480 8.896619 8.886682 9.195267 20 C 7.537185 5.240656 5.257458 4.914583 5.441779 21 C 8.495674 6.283440 6.501597 6.128407 6.734156 22 C 9.452860 7.360948 7.564909 7.320001 7.836868 23 C 9.557491 7.552609 7.597661 7.512108 7.872127 24 C 8.716399 6.711507 6.566823 6.564445 6.804969 25 C 7.673456 5.513199 5.313541 5.206445 5.503914 26 C 3.272109 2.526763 1.516911 2.515672 3.005897 27 C 3.979683 3.630198 2.524335 3.557448 3.574422 28 C 4.563800 4.767141 3.792832 4.698191 4.578834 29 C 4.595426 5.104092 4.332911 5.070866 5.084120 30 C 3.987308 4.385669 3.832032 4.403618 4.703261 31 C 3.276389 3.084967 2.547518 3.130451 3.707533 32 H 3.119893 4.447628 5.127865 6.640190 7.571823 33 H 1.077384 2.827669 3.677452 4.707321 5.882588 34 H 4.652844 2.617252 1.920180 2.505694 3.040659 35 H 4.650623 2.758513 2.158494 1.090114 2.155236 36 H 7.931895 5.586004 5.826711 4.937434 5.690518 37 H 8.646840 6.439123 6.792926 6.298285 7.021391 38 H 10.263970 8.222231 8.525323 8.251443 8.816781 39 H 9.039208 7.172728 6.907016 7.035364 7.137432 40 H 7.155733 5.029439 4.594312 4.575011 4.723082 41 H 4.471118 3.882942 2.718491 3.785191 3.665332 42 H 5.418769 6.151035 5.412202 6.114643 6.041170 43 H 4.457498 5.044655 4.676066 5.090824 5.453514 44 H 2.653066 1.086915 2.180420 2.667933 4.137288 45 H 3.279073 1.087603 2.157068 2.840149 4.205572 46 H 6.161886 4.167622 2.765953 2.155793 1.088097 47 H 6.755829 4.689157 3.499580 2.165697 1.088619 48 H 5.811348 4.236014 2.803076 2.164681 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.425409 0.000000 18 C 2.222775 1.367128 0.000000 19 C 7.717340 6.598695 5.686109 0.000000 20 C 3.586005 2.530527 1.466151 4.220048 0.000000 21 C 4.711686 3.019421 2.496238 3.709493 1.398137 22 C 5.962646 4.395017 3.763842 2.447143 2.416661 23 C 6.306150 5.195540 4.258304 1.427813 2.792237 24 C 5.521381 4.933851 3.752537 2.448201 2.416610 25 C 4.140991 3.756443 2.478203 3.711443 1.397559 26 C 3.835267 6.192563 5.728595 10.280586 6.745022 27 C 4.832323 7.195250 6.543434 10.566934 7.381754 28 C 6.074866 8.472256 7.887050 11.912199 8.757767 29 C 6.521072 8.908571 8.512578 12.927066 9.528912 30 C 5.824400 8.126216 7.909464 12.702168 9.051467 31 C 4.494983 6.773416 6.558171 11.442452 7.717280 32 H 7.039826 8.459082 7.685561 10.041005 7.979463 33 H 5.485212 7.208799 7.030521 11.452447 8.019823 34 H 2.503649 4.249307 3.238412 7.107525 3.831384 35 H 2.116673 4.255868 4.324773 9.777412 5.690271 36 H 3.480403 1.076056 2.205488 6.594705 2.930950 37 H 4.819566 2.726479 2.720141 4.572627 2.154180 38 H 6.850005 5.056387 4.635803 2.664716 3.396908 39 H 6.159555 5.870832 4.619178 2.667142 3.396641 40 H 3.755855 4.023307 2.673798 4.583904 2.142620 41 H 4.855592 7.116032 6.287209 9.838412 6.944579 42 H 7.578586 9.968323 9.584859 13.950854 10.597862 43 H 6.467112 8.670240 8.595823 13.570299 9.808510 44 H 3.050659 4.666883 4.602600 9.546717 5.747199 45 H 2.621853 3.920374 3.444858 7.860512 4.307029 46 H 2.745753 4.790404 4.148557 8.479584 5.022522 47 H 2.700170 4.528956 4.396952 9.376848 5.560223 48 H 3.427233 5.715102 5.378405 10.156606 6.479557 21 22 23 24 25 21 C 0.000000 22 C 1.381194 0.000000 23 C 2.404696 1.398172 0.000000 24 C 2.780672 2.419160 1.396986 0.000000 25 C 2.407823 2.781465 2.405197 1.382456 0.000000 26 C 8.010468 9.054332 9.017911 7.917452 6.705541 27 C 8.711361 9.629403 9.397462 8.181030 7.086219 28 C 10.088242 11.011407 10.762525 9.527811 8.452517 29 C 10.816255 11.836524 11.716782 10.542322 9.389601 30 C 10.267574 11.381459 11.422407 10.346367 9.112498 31 C 8.909773 10.042627 10.138062 9.111290 7.850403 32 H 8.859831 9.423033 9.178433 8.326371 7.691734 33 H 8.965885 10.018766 10.224562 9.407293 8.281555 34 H 5.161882 6.039039 5.864700 4.735499 3.559283 35 H 6.795801 8.059343 8.379484 7.516658 6.144850 36 H 2.916140 4.237655 5.263264 5.278215 4.283553 37 H 1.081002 2.127646 3.379901 3.861484 3.391662 38 H 2.141450 1.080256 2.149756 3.396616 3.861687 39 H 3.860970 3.396955 2.148863 1.080315 2.142152 40 H 3.384470 3.861223 3.385782 2.138433 1.079797 41 H 8.297478 9.103403 8.738235 7.465156 6.467994 42 H 11.891453 12.903214 12.758009 11.564083 10.430497 43 H 10.972661 12.136872 12.263512 11.238009 9.974240 44 H 6.688034 7.863578 8.214856 7.471903 6.225703 45 H 5.276187 6.330576 6.569912 5.821054 4.656929 46 H 6.378098 7.351728 7.219085 6.058856 4.838096 47 H 6.761566 7.902691 8.040251 7.066865 5.765458 48 H 7.788490 8.875655 8.857941 7.737325 6.466814 26 27 28 29 30 26 C 0.000000 27 C 1.390843 0.000000 28 C 2.398656 1.382612 0.000000 29 C 2.816027 2.424465 1.382412 0.000000 30 C 2.437074 2.783414 2.377692 1.387731 0.000000 31 C 1.389658 2.373258 2.711950 2.385199 1.380110 32 H 5.183493 5.182825 5.782357 6.348293 6.342701 33 H 3.340240 4.224862 4.646640 4.370503 3.508225 34 H 3.183016 3.590408 4.972397 5.854282 5.615973 35 H 2.705438 3.936474 4.874057 4.942966 4.030483 36 H 7.235970 8.264006 9.534048 9.935017 9.104297 37 H 8.304210 9.142921 10.501436 11.113290 10.441485 38 H 10.027501 10.649648 12.032249 12.824595 12.320972 39 H 8.147524 8.229549 9.529029 10.638365 10.582100 40 H 5.892429 6.152740 7.500097 8.492480 8.311942 41 H 2.140567 1.078112 2.142557 3.396468 3.861432 42 H 3.895370 3.394929 2.139103 1.079619 2.158967 43 H 3.399962 3.862727 3.372343 2.159775 1.079916 44 H 2.887011 4.182730 5.160534 5.220508 4.249728 45 H 3.444928 4.433608 5.670267 6.125476 5.453000 46 H 3.359183 3.616828 4.722791 5.487913 5.324352 47 H 3.998257 4.617603 5.529445 5.916083 5.449251 48 H 2.664537 3.043434 3.800998 4.218030 3.951746 31 32 33 34 35 31 C 0.000000 32 H 5.784925 0.000000 33 H 2.897890 4.150035 0.000000 34 H 4.418030 5.319475 5.200113 0.000000 35 H 2.795799 7.020206 4.412447 3.510863 0.000000 36 H 7.755276 9.303825 8.052715 5.284459 5.196719 37 H 9.066094 9.275715 9.017947 5.699319 6.814727 38 H 10.967987 10.217555 10.811890 7.063306 8.930256 39 H 9.418676 8.366531 9.793567 5.001650 8.048070 40 H 7.106821 7.202817 7.770093 2.753652 5.593350 41 H 3.357589 5.080158 4.917400 3.149792 4.415068 42 H 3.376613 7.039590 5.143389 6.903033 5.941015 43 H 2.128566 7.028479 3.755592 6.533559 4.520536 44 H 2.960267 5.149505 2.562769 3.526831 2.457737 45 H 4.132077 4.662043 3.720872 2.376758 3.251339 46 H 4.351159 7.430380 6.361097 2.581168 3.053565 47 H 4.501220 8.586114 6.690167 3.872760 2.513861 48 H 3.199961 7.619246 5.749623 3.675969 2.478449 36 37 38 39 40 36 H 0.000000 37 H 2.283523 0.000000 38 H 4.694985 2.453448 0.000000 39 H 6.291113 4.941749 4.287088 0.000000 40 H 4.752827 4.282705 4.941460 2.469766 0.000000 41 H 8.189369 8.841190 10.147774 7.409337 5.483197 42 H 10.990035 12.191793 13.895927 11.621778 9.513958 43 H 9.595163 11.060946 13.042089 11.527994 9.219972 44 H 5.530445 6.675797 8.660057 8.024344 5.823700 45 H 4.820605 5.442243 7.169115 6.360957 4.323172 46 H 5.807040 6.822088 8.376488 6.278671 3.953201 47 H 5.430796 6.959974 8.834544 7.472907 5.096828 48 H 6.718914 8.081141 9.867301 7.989643 5.618397 41 42 43 44 45 41 H 0.000000 42 H 4.275928 0.000000 43 H 4.940800 2.519933 0.000000 44 H 4.640669 6.229935 4.702390 0.000000 45 H 4.474394 7.182397 6.118840 1.768791 0.000000 46 H 3.382023 6.440490 6.187210 4.648653 4.319716 47 H 4.731607 6.820511 6.074858 4.775411 4.899777 48 H 3.324450 5.108101 4.707135 4.427835 4.770884 46 47 48 46 H 0.000000 47 H 1.770494 0.000000 48 H 1.767593 1.767883 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393420 0.0703520 0.0656438 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.7054914813 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.6656689353 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65150.chk" B after Tr= -0.000023 -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= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 1270 227. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 2733 2685. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54787844 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 -0.000000236 0.000000498 -0.000000559 2 9 0.000001008 0.000001036 0.000000236 3 9 0.000001069 0.000000742 0.000000409 4 8 0.000000147 -0.000000042 0.000000107 5 7 0.000000577 0.000000123 0.000000715 6 7 0.000000807 -0.000000570 0.000000861 7 7 0.000001296 -0.000000262 0.000001262 8 7 -0.000000447 -0.000000042 -0.000000440 9 7 -0.000002087 -0.000002243 -0.000000513 10 6 0.000000975 -0.000000440 0.000001245 11 6 0.000001093 -0.000000000 0.000001009 12 6 0.000000472 -0.000000005 0.000000321 13 6 0.000000282 0.000000546 0.000000084 14 6 0.000000144 0.000000602 -0.000000314 15 6 -0.000000053 0.000000879 -0.000000496 16 6 -0.000000274 0.000000359 -0.000000457 17 6 -0.000000692 0.000000068 -0.000000643 18 6 -0.000000771 -0.000000272 -0.000000412 19 6 -0.000001850 -0.000002065 -0.000000510 20 6 -0.000001017 -0.000000668 -0.000000495 21 6 -0.000001266 -0.000000864 -0.000000652 22 6 -0.000001532 -0.000001296 -0.000000573 23 6 -0.000001581 -0.000001464 -0.000000463 24 6 -0.000001396 -0.000001253 -0.000000570 25 6 -0.000001109 -0.000000880 -0.000000468 26 6 0.000000719 0.000000608 0.000000189 27 6 0.000000692 0.000000542 0.000000318 28 6 0.000000890 0.000000887 0.000000449 29 6 0.000001345 0.000001175 0.000000435 30 6 0.000001281 0.000001230 0.000000469 31 6 0.000000942 0.000001012 0.000000291 32 1 0.000000991 -0.000000826 0.000001416 33 1 0.000001328 0.000000445 0.000000924 34 1 -0.000000140 -0.000000125 -0.000000061 35 1 0.000000305 0.000000885 -0.000000261 36 1 -0.000000814 -0.000000057 -0.000000744 37 1 -0.000001182 -0.000000745 -0.000000620 38 1 -0.000001682 -0.000001505 -0.000000596 39 1 -0.000001397 -0.000001428 -0.000000420 40 1 -0.000000925 -0.000000668 -0.000000440 41 1 0.000000466 0.000000313 0.000000245 42 1 0.000001545 0.000001385 0.000000559 43 1 0.000001513 0.000001520 0.000000466 44 1 0.000000617 0.000000365 0.000000316 45 1 0.000000237 -0.000000135 0.000000301 46 1 -0.000000258 0.000000563 -0.000000588 47 1 -0.000000234 0.000001034 -0.000000837 48 1 0.000000204 0.000001042 -0.000000495 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002243 RMS 0.000000860 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 0.000000039 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= -4.50D-11 DEPred=-1.56D-11 R= 2.89D+00 Trust test= 2.89D+00 RLast= 1.21D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 ITU= -1 -1 0 -1 -1 -1 -1 0 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 0 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00173 0.00196 0.00310 0.00371 0.00691 Eigenvalues --- 0.00860 0.01142 0.01376 0.01700 0.01776 Eigenvalues --- 0.01839 0.01878 0.01945 0.02113 0.02127 Eigenvalues --- 0.02183 0.02194 0.02222 0.02231 0.02237 Eigenvalues --- 0.02247 0.02257 0.02267 0.02281 0.02296 Eigenvalues --- 0.02310 0.02319 0.02320 0.02335 0.02404 Eigenvalues --- 0.02503 0.02589 0.02658 0.03770 0.04565 Eigenvalues --- 0.04861 0.05001 0.05392 0.05463 0.05590 Eigenvalues --- 0.05706 0.06019 0.06601 0.06758 0.07133 Eigenvalues --- 0.07617 0.08081 0.08322 0.09526 0.12798 Eigenvalues --- 0.15292 0.15551 0.15887 0.15922 0.15996 Eigenvalues --- 0.16001 0.16001 0.16003 0.16006 0.16021 Eigenvalues --- 0.16031 0.16130 0.16233 0.16700 0.17182 Eigenvalues --- 0.19021 0.19625 0.20968 0.22059 0.22245 Eigenvalues --- 0.22712 0.23006 0.23139 0.23777 0.24111 Eigenvalues --- 0.24488 0.24647 0.24897 0.25001 0.25008 Eigenvalues --- 0.25607 0.25786 0.26023 0.26425 0.27438 Eigenvalues --- 0.29720 0.29863 0.30634 0.30965 0.32535 Eigenvalues --- 0.33769 0.34294 0.34803 0.34988 0.35047 Eigenvalues --- 0.35136 0.35329 0.35526 0.35894 0.35955 Eigenvalues --- 0.35992 0.36022 0.36034 0.36084 0.36179 Eigenvalues --- 0.36504 0.36575 0.36637 0.37341 0.38356 Eigenvalues --- 0.39233 0.41306 0.41933 0.42929 0.43212 Eigenvalues --- 0.43499 0.44250 0.46140 0.46472 0.47200 Eigenvalues --- 0.47266 0.47540 0.48007 0.48353 0.48635 Eigenvalues --- 0.48856 0.50051 0.51082 0.52332 0.52822 Eigenvalues --- 0.53079 0.53695 0.54955 0.56202 0.60955 Eigenvalues --- 0.64658 0.68365 1.29424 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 169 168 167 166 165 164 163 162 161 160 RFO step: Lambda=-3.99010766D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.40336 0.59664 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002496 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27545 -0.00000 0.00000 0.00000 0.00000 3.27545 R2 3.23734 -0.00000 0.00000 -0.00000 0.00000 3.23734 R3 2.56532 -0.00000 -0.00000 -0.00000 -0.00000 2.56532 R4 2.53478 0.00000 0.00000 0.00000 0.00000 2.53478 R5 2.65006 0.00000 0.00000 0.00000 0.00000 2.65006 R6 1.83392 -0.00000 0.00000 -0.00000 -0.00000 1.83392 R7 2.54774 0.00000 0.00000 0.00000 0.00000 2.54775 R8 2.54093 -0.00000 -0.00000 -0.00000 -0.00000 2.54093 R9 2.72097 0.00000 0.00000 0.00000 0.00000 2.72097 R10 2.49165 0.00000 -0.00000 -0.00000 -0.00000 2.49165 R11 2.56303 -0.00000 -0.00000 -0.00000 -0.00000 2.56303 R12 2.48691 -0.00000 0.00000 0.00000 0.00000 2.48691 R13 2.45779 0.00000 0.00000 -0.00000 0.00000 2.45779 R14 2.60049 0.00000 -0.00000 0.00000 -0.00000 2.60049 R15 2.18994 0.00000 -0.00000 0.00000 -0.00000 2.18994 R16 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R17 2.03596 -0.00000 0.00000 -0.00000 -0.00000 2.03596 R18 2.92436 -0.00000 -0.00000 -0.00000 -0.00000 2.92436 R19 2.05397 -0.00000 0.00000 -0.00000 0.00000 2.05397 R20 2.05527 0.00000 0.00000 -0.00000 0.00000 2.05527 R21 2.95011 0.00000 0.00000 0.00000 0.00000 2.95011 R22 2.86655 -0.00000 -0.00000 -0.00000 -0.00000 2.86655 R23 2.88940 -0.00000 -0.00000 -0.00000 -0.00000 2.88940 R24 2.83308 0.00000 -0.00000 -0.00000 -0.00000 2.83308 R25 2.06002 -0.00000 -0.00000 0.00000 -0.00000 2.06002 R26 2.05621 -0.00000 -0.00000 -0.00000 -0.00000 2.05621 R27 2.05719 0.00000 -0.00000 0.00000 0.00000 2.05719 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58350 -0.00000 -0.00000 -0.00000 -0.00000 2.58350 R30 2.03345 -0.00000 0.00000 0.00000 0.00000 2.03345 R31 2.77062 -0.00000 -0.00000 0.00000 -0.00000 2.77062 R32 2.69817 0.00000 0.00000 -0.00000 0.00000 2.69818 R33 2.64210 -0.00000 -0.00000 -0.00000 -0.00000 2.64210 R34 2.64100 -0.00000 -0.00000 0.00000 -0.00000 2.64100 R35 2.61008 0.00000 0.00000 -0.00000 0.00000 2.61008 R36 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 R37 2.64216 0.00000 0.00000 -0.00000 -0.00000 2.64216 R38 2.04139 0.00000 0.00000 -0.00000 0.00000 2.04139 R39 2.63992 0.00000 0.00000 -0.00000 0.00000 2.63992 R40 2.61246 -0.00000 -0.00000 -0.00000 -0.00000 2.61246 R41 2.04150 0.00000 0.00000 -0.00000 0.00000 2.04150 R42 2.04052 0.00000 0.00000 0.00000 0.00000 2.04052 R43 2.62831 -0.00000 -0.00000 -0.00000 -0.00000 2.62831 R44 2.62607 -0.00000 0.00000 0.00000 0.00000 2.62607 R45 2.61276 0.00000 0.00000 -0.00000 0.00000 2.61276 R46 2.03734 -0.00000 -0.00000 -0.00000 -0.00000 2.03734 R47 2.61238 -0.00000 -0.00000 -0.00000 -0.00000 2.61238 R48 2.62243 0.00000 0.00000 0.00000 0.00000 2.62243 R49 2.04018 -0.00000 -0.00000 -0.00000 -0.00000 2.04018 R50 2.60803 -0.00000 -0.00000 -0.00000 -0.00000 2.60803 R51 2.04074 0.00000 0.00000 0.00000 0.00000 2.04075 A1 1.56128 0.00000 0.00000 0.00000 0.00000 1.56128 A2 1.86094 -0.00000 0.00000 -0.00000 0.00000 1.86094 A3 1.91584 0.00000 -0.00000 -0.00000 -0.00000 1.91584 A4 2.12337 -0.00000 -0.00000 -0.00000 -0.00000 2.12337 A5 2.24138 0.00000 -0.00000 0.00000 0.00000 2.24138 A6 1.78269 -0.00000 -0.00000 -0.00000 -0.00000 1.78269 A7 1.78443 0.00000 0.00000 0.00000 0.00000 1.78443 A8 1.95915 0.00000 -0.00000 0.00000 -0.00000 1.95915 A9 2.01394 -0.00000 0.00000 -0.00000 0.00000 2.01394 A10 2.12032 0.00000 -0.00000 0.00000 -0.00000 2.12032 A11 2.14890 0.00000 0.00000 -0.00000 0.00000 2.14890 A12 1.92785 -0.00000 -0.00000 0.00000 0.00000 1.92785 A13 2.13772 0.00000 0.00000 0.00000 0.00000 2.13772 A14 2.21756 -0.00000 -0.00000 -0.00000 -0.00000 2.21756 A15 1.97336 0.00000 0.00000 -0.00000 0.00000 1.97336 A16 1.88252 -0.00000 -0.00000 -0.00000 -0.00000 1.88252 A17 1.88178 -0.00000 -0.00000 -0.00000 -0.00000 1.88178 A18 1.92858 -0.00000 -0.00000 0.00000 -0.00000 1.92858 A19 1.89594 -0.00000 -0.00000 0.00000 -0.00000 1.89594 A20 1.90001 0.00000 0.00000 0.00000 0.00000 1.90001 A21 1.91750 0.00000 -0.00000 -0.00000 -0.00000 1.91750 A22 1.92777 0.00000 -0.00000 -0.00000 -0.00000 1.92777 A23 1.86460 -0.00000 0.00000 -0.00000 0.00000 1.86460 A24 1.90197 -0.00000 -0.00000 0.00000 -0.00000 1.90196 A25 1.93874 0.00000 0.00000 0.00000 0.00000 1.93874 A26 1.91326 0.00000 0.00000 -0.00000 0.00000 1.91326 A27 1.93988 0.00000 -0.00000 -0.00000 -0.00000 1.93988 A28 1.91813 -0.00000 -0.00000 0.00000 -0.00000 1.91813 A29 1.87935 -0.00000 0.00000 0.00000 0.00000 1.87935 A30 1.91655 0.00000 0.00000 -0.00000 0.00000 1.91655 A31 1.91307 -0.00000 0.00000 0.00000 0.00000 1.91307 A32 1.89601 0.00000 0.00000 -0.00000 0.00000 1.89601 A33 1.91589 0.00000 0.00000 0.00000 0.00000 1.91589 A34 1.92905 -0.00000 -0.00000 -0.00000 -0.00000 1.92905 A35 1.92775 0.00000 0.00000 0.00000 0.00000 1.92775 A36 1.89987 -0.00000 -0.00000 -0.00000 -0.00000 1.89987 A37 1.89543 -0.00000 -0.00000 -0.00000 -0.00000 1.89542 A38 1.89522 -0.00000 0.00000 -0.00000 0.00000 1.89522 A39 1.98525 -0.00000 0.00000 -0.00000 0.00000 1.98525 A40 2.14614 0.00000 0.00000 0.00000 0.00000 2.14614 A41 2.15178 -0.00000 -0.00000 -0.00000 -0.00000 2.15178 A42 1.92914 -0.00000 -0.00000 -0.00000 -0.00000 1.92914 A43 2.10859 0.00000 0.00000 0.00000 0.00000 2.10859 A44 2.24521 -0.00000 -0.00000 -0.00000 -0.00000 2.24521 A45 1.98990 0.00000 0.00000 -0.00000 0.00000 1.98990 A46 2.08527 -0.00000 0.00000 -0.00000 0.00000 2.08527 A47 2.20796 -0.00000 -0.00000 0.00000 -0.00000 2.20796 A48 2.11620 -0.00000 -0.00000 -0.00000 -0.00000 2.11620 A49 2.09149 -0.00000 -0.00000 0.00000 -0.00000 2.09149 A50 2.07549 0.00000 0.00000 -0.00000 0.00000 2.07549 A51 2.10841 -0.00000 -0.00000 -0.00000 -0.00000 2.10841 A52 2.09659 -0.00000 -0.00000 -0.00000 -0.00000 2.09659 A53 2.07805 0.00000 0.00000 0.00000 0.00000 2.07806 A54 2.09106 -0.00000 -0.00000 0.00000 -0.00000 2.09106 A55 2.10181 0.00000 0.00000 -0.00000 0.00000 2.10181 A56 2.09028 -0.00000 -0.00000 0.00000 -0.00000 2.09028 A57 2.09400 0.00000 0.00000 0.00000 0.00000 2.09400 A58 2.09695 0.00000 -0.00000 -0.00000 -0.00000 2.09695 A59 2.09222 -0.00000 0.00000 0.00000 0.00000 2.09222 A60 2.09169 0.00000 -0.00000 0.00000 -0.00000 2.09169 A61 2.09049 -0.00000 -0.00000 0.00000 -0.00000 2.09049 A62 2.10100 0.00000 0.00000 -0.00000 0.00000 2.10100 A63 2.10747 -0.00000 -0.00000 -0.00000 -0.00000 2.10747 A64 2.08015 -0.00000 -0.00000 -0.00000 -0.00000 2.08015 A65 2.09555 0.00000 0.00000 0.00000 0.00000 2.09555 A66 2.10180 0.00000 0.00000 0.00000 0.00000 2.10180 A67 2.13590 -0.00000 -0.00000 -0.00000 -0.00000 2.13590 A68 2.04547 0.00000 0.00000 0.00000 0.00000 2.04547 A69 2.08975 -0.00000 -0.00000 -0.00000 -0.00000 2.08975 A70 2.08893 0.00000 -0.00000 0.00000 0.00000 2.08893 A71 2.10449 0.00000 0.00000 0.00000 0.00000 2.10449 A72 2.07042 -0.00000 -0.00000 -0.00000 -0.00000 2.07042 A73 2.07429 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0.00000 -0.90578 D7 -2.98557 -0.00000 0.00000 0.00000 0.00000 -2.98557 D8 0.00637 0.00000 0.00000 0.00000 0.00000 0.00637 D9 3.07666 0.00000 -0.00000 -0.00000 -0.00000 3.07665 D10 -0.00848 -0.00000 -0.00000 -0.00000 -0.00000 -0.00848 D11 -3.13962 -0.00000 -0.00000 -0.00000 -0.00000 -3.13962 D12 -3.07259 0.00000 0.00000 0.00000 0.00000 -3.07259 D13 0.07945 0.00000 0.00000 0.00000 0.00000 0.07945 D14 -1.38410 -0.00000 0.00000 -0.00000 0.00000 -1.38410 D15 2.76128 0.00000 0.00000 -0.00000 0.00000 2.76128 D16 0.71209 0.00000 0.00000 -0.00000 0.00000 0.71209 D17 1.67181 -0.00000 -0.00000 -0.00000 -0.00000 1.67181 D18 -0.46600 -0.00000 -0.00000 -0.00000 -0.00000 -0.46600 D19 -2.51518 0.00000 -0.00000 -0.00000 -0.00000 -2.51518 D20 -0.00246 -0.00000 -0.00000 -0.00000 -0.00000 -0.00246 D21 3.13093 -0.00000 -0.00000 -0.00000 -0.00000 3.13092 D22 -0.00238 0.00000 0.00000 0.00000 0.00000 -0.00238 D23 -3.13562 0.00000 0.00000 0.00000 0.00000 -3.13562 D24 0.00638 -0.00000 0.00000 -0.00000 -0.00000 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-0.00000 0.00534 D116 3.13996 -0.00000 -0.00000 -0.00000 -0.00000 3.13996 D117 -0.00564 0.00000 0.00000 0.00000 0.00000 -0.00564 D118 3.13151 0.00000 -0.00000 0.00000 -0.00000 3.13151 D119 -3.14016 0.00000 0.00000 -0.00000 0.00000 -3.14016 D120 -0.00302 0.00000 -0.00000 -0.00000 -0.00000 -0.00302 D121 3.11986 -0.00000 -0.00000 -0.00000 -0.00000 3.11986 D122 0.00151 -0.00000 -0.00000 0.00000 -0.00000 0.00151 D123 -0.01739 0.00000 -0.00000 -0.00000 -0.00000 -0.01739 D124 -3.13574 0.00000 -0.00000 0.00000 0.00000 -3.13574 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 0.000025 0.000004 NO Predicted change in Energy=-2.145822D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901153 8.086279 6.690733 2 9 0 -1.728367 11.014386 3.034131 3 9 0 2.309228 9.219938 -0.088459 4 8 0 1.183023 8.321557 4.465789 5 7 0 1.082108 11.276532 4.991511 6 7 0 2.353306 11.065661 5.388067 7 7 0 2.189119 12.999834 4.228907 8 7 0 -0.473191 7.322541 6.508631 9 7 0 3.562761 4.013004 12.045128 10 6 0 2.973054 12.125782 4.907894 11 6 0 1.006472 12.426894 4.299481 12 6 0 0.044191 10.308588 5.234527 13 6 0 0.064049 9.132851 4.228538 14 6 0 -1.251569 8.307420 4.386445 15 6 0 -1.243540 7.077583 3.477986 16 6 0 -1.419510 7.883123 5.814511 17 6 0 -2.169792 7.365892 8.062212 18 6 0 -0.873571 7.026029 7.791395 19 6 0 2.812864 4.525981 11.325768 20 6 0 0.072004 6.389152 8.713281 21 6 0 -0.186739 6.321736 10.085613 22 6 0 0.705715 5.710473 10.944437 23 6 0 1.886741 5.156829 10.440908 24 6 0 2.159069 5.225030 9.072421 25 6 0 1.257288 5.835953 8.221099 26 6 0 0.181200 9.636755 2.802573 27 6 0 1.215627 9.197570 1.983110 28 6 0 1.303579 9.659256 0.682831 29 6 0 0.394438 10.553036 0.148337 30 6 0 -0.638784 11.002665 0.958326 31 6 0 -0.723225 10.538858 2.255421 32 1 0 4.028629 12.277108 5.059654 33 1 0 0.081387 12.794392 3.887267 34 1 0 1.035048 7.887697 5.321171 35 1 0 -2.084295 8.956777 4.115797 36 1 0 -2.728251 7.215768 8.969672 37 1 0 -1.085740 6.764815 10.490637 38 1 0 0.501034 5.664397 12.004123 39 1 0 3.072619 4.797709 8.685249 40 1 0 1.460740 5.884223 7.161740 41 1 0 1.945484 8.504562 2.369599 42 1 0 0.500678 10.889585 -0.871969 43 1 0 -1.373827 11.707993 0.599936 44 1 0 -0.910515 10.826675 5.195705 45 1 0 0.187960 9.910933 6.236566 46 1 0 -0.383987 6.452762 3.711916 47 1 0 -2.151521 6.493600 3.618078 48 1 0 -1.181193 7.376832 2.433268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829076 0.000000 3 F 8.625004 5.410432 0.000000 4 O 4.656847 4.216297 4.776672 0.000000 5 N 5.378795 3.434942 5.616181 3.003072 0.000000 6 N 6.179239 4.712079 5.779357 3.122542 1.348209 7 N 7.490960 4.551504 5.739485 4.791098 2.185591 8 N 2.551755 5.222770 7.406994 2.813233 4.511613 9 N 9.329700 12.578293 13.263010 9.037321 10.424298 10 C 7.348633 5.181654 5.817915 4.227505 2.074583 11 C 6.310987 3.328007 5.588896 4.112496 1.344604 12 C 3.966641 2.912362 5.886402 2.415820 1.439876 13 C 3.993763 2.859988 4.866710 1.402351 2.492777 14 C 2.842494 3.063291 5.791090 2.435926 3.824628 15 C 3.753250 3.991300 5.470958 2.900247 5.032948 16 C 1.733293 4.198894 7.108840 2.963858 4.295421 17 C 1.713126 6.227998 9.483277 5.008884 5.941141 18 C 2.539031 6.266516 8.776989 4.119178 5.452596 19 C 8.173693 11.466185 12.351981 8.007627 9.417444 20 C 3.976255 7.542338 9.512578 4.796847 6.225621 21 C 4.691147 8.609353 10.869276 6.120290 7.218715 22 C 6.062009 9.830014 11.688130 7.001318 8.158432 23 C 6.750512 10.111395 11.294021 6.797997 8.233718 24 C 6.282120 9.224410 9.995177 5.635797 7.377963 25 C 4.969771 7.914223 9.033641 4.504008 6.329362 26 C 5.198333 2.365994 3.613904 2.345141 2.879575 27 C 6.351737 3.615600 2.342618 2.632899 3.659288 28 C 7.499928 4.069113 1.341349 4.014318 4.607533 29 C 7.729732 3.612056 2.345132 4.923592 4.944964 30 C 6.817926 2.344418 3.600646 4.775942 4.393525 31 C 5.516385 1.357507 4.053282 3.665506 3.359997 32 H 8.261074 6.232191 6.229421 4.908822 3.112520 33 H 6.238693 2.677960 5.791925 4.642687 2.127133 34 H 4.172387 4.758486 5.715111 0.970468 3.405156 35 H 2.838190 2.351688 6.086712 3.346844 4.021722 36 H 2.445659 7.117577 10.556639 6.066778 6.843566 37 H 4.413759 8.606468 11.378519 6.623407 7.436097 38 H 6.758144 10.679577 12.733499 8.021976 9.000580 39 H 7.104840 9.676346 9.854787 5.813082 7.718872 40 H 4.908871 7.316155 8.025728 3.644980 5.824968 41 H 6.506692 4.498666 2.585754 2.238046 3.911988 42 H 8.753596 4.499093 2.583111 5.962552 5.904929 43 H 7.248955 2.555797 4.497688 5.740231 5.050120 44 H 3.702367 2.318732 6.393022 3.345339 2.052953 45 H 3.616386 3.891722 6.706951 2.579131 2.052930 46 H 4.228221 4.803661 5.417889 2.552693 5.201495 47 H 3.541156 4.577942 6.408558 3.896053 5.934569 48 H 4.646244 3.727228 4.683928 3.257785 5.184091 6 7 8 9 10 6 N 0.000000 7 N 2.260892 0.000000 8 N 4.822416 6.672083 0.000000 9 N 9.773394 11.989300 7.608860 0.000000 10 C 1.318526 1.356297 6.124549 10.821509 0.000000 11 C 2.202711 1.316014 5.755360 11.718499 2.080451 12 C 2.434902 3.585358 3.287476 9.919627 3.462243 13 C 3.212625 4.412423 2.960519 9.977620 4.228649 14 C 4.648254 5.820816 2.465671 10.013752 5.718325 15 C 5.700042 6.886224 3.136598 10.290195 6.731168 16 C 4.954245 6.458875 1.300604 8.866873 6.173875 17 C 6.426333 8.089229 2.300858 7.743879 7.684735 18 C 5.701521 7.599851 1.376120 6.844970 7.008465 19 C 8.845049 11.070712 6.467126 1.158867 9.948455 20 C 6.175040 8.263951 2.455389 5.378910 7.470340 21 C 7.143080 9.194710 3.725381 4.819616 8.395238 22 C 7.890871 10.021657 4.864664 3.500805 9.095981 23 C 7.788657 10.009651 5.071725 2.586678 8.964409 24 C 6.908340 9.160137 4.231001 3.503762 8.101003 25 C 6.047906 8.253914 2.852552 4.823023 7.313216 26 C 3.666688 4.168509 4.417995 11.335183 4.292095 27 C 4.046951 4.522002 5.181523 11.559973 4.496370 28 C 5.021867 4.951596 6.523580 12.887431 5.169338 29 C 5.617358 5.085150 7.186252 13.940729 5.637035 30 C 5.345950 4.762607 6.661578 13.763195 5.468624 31 C 4.422221 4.293344 5.338258 12.521774 4.818342 32 H 2.093362 2.143891 6.849354 10.830942 1.077111 33 H 3.225294 2.145101 6.092639 12.481324 3.138543 34 H 3.441182 5.353397 2.001062 8.161752 4.678464 35 H 5.075270 5.883975 3.315424 10.918079 6.020531 36 H 7.312441 8.950463 3.339673 7.700192 8.550506 37 H 7.507365 9.423875 4.067266 5.621163 8.739611 38 H 8.739381 10.821842 5.822285 3.478930 9.910442 39 H 7.118712 9.376269 4.866746 3.484937 8.244938 40 H 5.548864 7.730716 2.497079 5.636261 6.806173 41 H 3.979534 4.870713 4.937484 10.789140 4.540052 42 H 6.530795 5.772601 8.255027 14.950422 6.406843 43 H 6.101664 5.247177 7.413232 14.648385 6.134201 44 H 3.278208 3.907051 3.767490 10.646639 4.105195 45 H 2.596550 4.192450 2.685314 8.939477 3.798378 46 H 5.619706 7.053531 2.930202 9.537907 6.699496 47 H 6.658083 7.845084 3.443723 10.479578 7.723106 48 H 5.901777 6.797166 4.136761 11.234247 6.777468 11 12 13 14 15 11 C 0.000000 12 C 2.507493 0.000000 13 C 3.426940 1.547503 0.000000 14 C 4.698551 2.530397 1.561129 0.000000 15 C 5.861104 3.896547 2.548969 1.529006 0.000000 16 C 5.369037 2.891657 2.505610 1.499202 2.477742 17 C 7.061200 4.642950 4.775903 3.903956 4.685743 18 C 6.700550 4.260875 4.244029 3.657668 4.329553 19 C 10.726425 8.843489 8.896623 8.886681 9.195257 20 C 7.537187 5.240656 5.257458 4.914582 5.441774 21 C 8.495648 6.283419 6.501584 6.128403 6.734156 22 C 9.452841 7.360934 7.564900 7.319997 7.836866 23 C 9.557502 7.552616 7.597664 7.512106 7.872118 24 C 8.716438 6.711535 6.566839 6.564446 6.804954 25 C 7.673493 5.513228 5.313558 5.206447 5.503899 26 C 3.272107 2.526763 1.516911 2.515673 3.005899 27 C 3.979681 3.630198 2.524335 3.557449 3.574424 28 C 4.563798 4.767141 3.792832 4.698191 4.578837 29 C 4.595424 5.104092 4.332911 5.070867 5.084123 30 C 3.987307 4.385669 3.832032 4.403618 4.703264 31 C 3.276388 3.084967 2.547517 3.130451 3.707535 32 H 3.119893 4.447628 5.127865 6.640190 7.571823 33 H 1.077384 2.827669 3.677451 4.707320 5.882588 34 H 4.652846 2.617253 1.920180 2.505693 3.040654 35 H 4.650623 2.758514 2.158494 1.090114 2.155236 36 H 7.931877 5.585989 5.826706 4.937435 5.690525 37 H 8.646786 6.439081 6.792901 6.298277 7.021396 38 H 10.263935 8.222205 8.525307 8.251438 8.816782 39 H 9.039270 7.172772 6.907042 7.035368 7.137412 40 H 7.155798 5.029490 4.594345 4.575016 4.723059 41 H 4.471116 3.882941 2.718491 3.785192 3.665333 42 H 5.418767 6.151035 5.412202 6.114643 6.041173 43 H 4.457497 5.044655 4.676066 5.090824 5.453516 44 H 2.653066 1.086915 2.180419 2.667933 4.137288 45 H 3.279073 1.087603 2.157068 2.840149 4.205571 46 H 6.161888 4.167622 2.765956 2.155793 1.088097 47 H 6.755828 4.689157 3.499580 2.165697 1.088619 48 H 5.811347 4.236013 2.803074 2.164681 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.425409 0.000000 18 C 2.222775 1.367128 0.000000 19 C 7.717340 6.598693 5.686109 0.000000 20 C 3.586005 2.530527 1.466151 4.220048 0.000000 21 C 4.711683 3.019423 2.496238 3.709493 1.398137 22 C 5.962644 4.395017 3.763842 2.447143 2.416661 23 C 6.306149 5.195538 4.258304 1.427813 2.792236 24 C 5.521382 4.933848 3.752536 2.448201 2.416609 25 C 4.140992 3.756440 2.478202 3.711443 1.397559 26 C 3.835267 6.192559 5.728593 10.280589 6.745022 27 C 4.832324 7.195248 6.543433 10.566937 7.381754 28 C 6.074867 8.472254 7.887050 11.912202 8.757767 29 C 6.521071 8.908568 8.512576 12.927070 9.528912 30 C 5.824398 8.126211 7.909462 12.702172 9.051467 31 C 4.494982 6.773410 6.558169 11.442456 7.717279 32 H 7.039824 8.459067 7.685558 10.041027 7.979467 33 H 5.485209 7.208785 7.030517 11.452461 8.019825 34 H 2.503649 4.249304 3.238411 7.107528 3.831384 35 H 2.116673 4.255869 4.324773 9.777413 5.690271 36 H 3.480403 1.076056 2.205488 6.594702 2.930948 37 H 4.819561 2.726484 2.720139 4.572628 2.154179 38 H 6.850003 5.056389 4.635802 2.664716 3.396908 39 H 6.159557 5.870828 4.619178 2.667142 3.396641 40 H 3.755857 4.023302 2.673798 4.583905 2.142620 41 H 4.855593 7.116032 6.287209 9.838415 6.944579 42 H 7.578585 9.968320 9.584858 13.950858 10.597862 43 H 6.467110 8.670234 8.595820 13.570304 9.808510 44 H 3.050655 4.666868 4.602595 9.546725 5.747199 45 H 2.621851 3.920359 3.444853 7.860522 4.307029 46 H 2.745750 4.790405 4.148551 8.479568 5.022512 47 H 2.700173 4.528968 4.396955 9.376840 5.560222 48 H 3.427233 5.715108 5.378403 10.156593 6.479551 21 22 23 24 25 21 C 0.000000 22 C 1.381194 0.000000 23 C 2.404696 1.398172 0.000000 24 C 2.780672 2.419160 1.396986 0.000000 25 C 2.407823 2.781465 2.405197 1.382456 0.000000 26 C 8.010456 9.054323 9.017914 7.917467 6.705556 27 C 8.711349 9.629395 9.397464 8.181045 7.086234 28 C 10.088231 11.011398 10.762528 9.527825 8.452531 29 C 10.816243 11.836515 11.716784 10.542336 9.389615 30 C 10.267561 11.381450 11.422410 10.346381 9.112512 31 C 8.909761 10.042617 10.138064 9.111305 7.850417 32 H 8.859799 9.423010 9.178450 8.326425 7.691784 33 H 8.965860 10.018749 10.224572 9.407328 8.281588 34 H 5.161871 6.039031 5.864702 4.735515 3.559302 35 H 6.795798 8.059341 8.379485 7.516662 6.144854 36 H 2.916144 4.237656 5.263261 5.278209 4.283547 37 H 1.081002 2.127647 3.379901 3.861484 3.391662 38 H 2.141451 1.080256 2.149756 3.396616 3.861687 39 H 3.860971 3.396955 2.148863 1.080315 2.142152 40 H 3.384470 3.861223 3.385782 2.138434 1.079798 41 H 8.297468 9.103395 8.738237 7.465170 6.468008 42 H 11.891442 12.903205 12.758011 11.564097 10.430510 43 H 10.972648 12.136863 12.263514 11.238023 9.974254 44 H 6.688014 7.863564 8.214862 7.471928 6.225728 45 H 5.276163 6.330560 6.569920 5.821085 4.656962 46 H 6.378094 7.351721 7.219071 6.058834 4.838075 47 H 6.761576 7.902697 8.040244 7.066846 5.765439 48 H 7.788488 8.875650 8.857930 7.737309 6.466798 26 27 28 29 30 26 C 0.000000 27 C 1.390842 0.000000 28 C 2.398655 1.382612 0.000000 29 C 2.816027 2.424465 1.382412 0.000000 30 C 2.437074 2.783414 2.377692 1.387731 0.000000 31 C 1.389658 2.373258 2.711950 2.385199 1.380110 32 H 5.183492 5.182823 5.782355 6.348291 6.342700 33 H 3.340239 4.224860 4.646638 4.370501 3.508223 34 H 3.183017 3.590407 4.972397 5.854282 5.615973 35 H 2.705438 3.936473 4.874056 4.942964 4.030482 36 H 7.235965 8.264004 9.534046 9.935014 9.104292 37 H 8.304186 9.142899 10.501414 11.113268 10.441461 38 H 10.027485 10.649633 12.032234 12.824579 12.320956 39 H 8.147549 8.229573 9.529053 10.638389 10.582124 40 H 5.892458 6.152769 7.500123 8.492505 8.311968 41 H 2.140567 1.078112 2.142557 3.396468 3.861432 42 H 3.895370 3.394929 2.139103 1.079619 2.158967 43 H 3.399962 3.862728 3.372343 2.159775 1.079916 44 H 2.887011 4.182730 5.160534 5.220508 4.249729 45 H 3.444928 4.433607 5.670266 6.125476 5.453000 46 H 3.359189 3.616837 4.722800 5.487922 5.324359 47 H 3.998257 4.617603 5.529446 5.916082 5.449250 48 H 2.664536 3.043431 3.800998 4.218032 3.951750 31 32 33 34 35 31 C 0.000000 32 H 5.784924 0.000000 33 H 2.897889 4.150035 0.000000 34 H 4.418031 5.319478 5.200115 0.000000 35 H 2.795798 7.020206 4.412447 3.510863 0.000000 36 H 7.755270 9.303807 8.052698 5.284455 5.196720 37 H 9.066068 9.275652 9.017897 5.699297 6.814720 38 H 10.967971 10.217511 10.811859 7.063292 8.930252 39 H 9.418701 8.366619 9.793623 5.001675 8.048075 40 H 7.106849 7.202902 7.770149 2.753692 5.593357 41 H 3.357589 5.080156 4.917399 3.149792 4.415068 42 H 3.376613 7.039588 5.143386 6.903033 5.941013 43 H 2.128565 7.028478 3.755591 6.533559 4.520534 44 H 2.960268 5.149506 2.562770 3.526832 2.457738 45 H 4.132077 4.662043 3.720873 2.376760 3.251341 46 H 4.351165 7.430382 6.361100 2.581163 3.053565 47 H 4.501219 8.586114 6.690166 3.872758 2.513859 48 H 3.199964 7.619242 5.749624 3.675961 2.478452 36 37 38 39 40 36 H 0.000000 37 H 2.283536 0.000000 38 H 4.694990 2.453449 0.000000 39 H 6.291105 4.941749 4.287088 0.000000 40 H 4.752817 4.282704 4.941461 2.469767 0.000000 41 H 8.189368 8.841170 10.147760 7.409361 5.483226 42 H 10.990032 12.191770 13.895911 11.621801 9.513982 43 H 9.595157 11.060921 13.042072 11.528018 9.219997 44 H 5.530428 6.675756 8.660032 8.024383 5.823743 45 H 4.820588 5.442195 7.169087 6.361004 4.323229 46 H 5.807043 6.822089 8.376484 6.278644 3.953169 47 H 5.430811 6.959994 8.834557 7.472879 5.096795 48 H 6.718921 8.081143 9.867299 7.989623 5.618375 41 42 43 44 45 41 H 0.000000 42 H 4.275929 0.000000 43 H 4.940800 2.519933 0.000000 44 H 4.640669 6.229935 4.702390 0.000000 45 H 4.474393 7.182396 6.118840 1.768791 0.000000 46 H 3.382031 6.440500 6.187217 4.648653 4.319714 47 H 4.731608 6.820511 6.074856 4.775410 4.899777 48 H 3.324446 5.108103 4.707140 4.427837 4.770882 46 47 48 46 H 0.000000 47 H 1.770494 0.000000 48 H 1.767593 1.767883 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393423 0.0703519 0.0656439 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.7056004826 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.6657779328 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65150.chk" B after Tr= 0.000013 0.000008 -0.000011 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2603 40. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2729 376. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54787844 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 -0.000000417 0.000000550 -0.000000583 2 9 0.000000955 0.000001070 0.000000270 3 9 0.000000983 0.000000769 0.000000475 4 8 0.000000091 -0.000000004 0.000000116 5 7 0.000000879 -0.000000167 0.000000817 6 7 0.000000553 -0.000000403 0.000000802 7 7 0.000001413 -0.000000085 0.000001263 8 7 -0.000000544 -0.000000005 -0.000000336 9 7 -0.000002175 -0.000002227 -0.000000597 10 6 0.000000944 -0.000000636 0.000001261 11 6 0.000001043 0.000000018 0.000001003 12 6 0.000000522 0.000000162 0.000000365 13 6 0.000000352 0.000000338 0.000000130 14 6 0.000000106 0.000000637 -0.000000322 15 6 -0.000000044 0.000000834 -0.000000547 16 6 -0.000000018 0.000000250 -0.000000287 17 6 -0.000000683 0.000000014 -0.000000595 18 6 -0.000000621 -0.000000194 -0.000000753 19 6 -0.000001618 -0.000002116 -0.000000283 20 6 -0.000001044 -0.000000670 -0.000000496 21 6 -0.000001277 -0.000000910 -0.000000607 22 6 -0.000001668 -0.000001278 -0.000000540 23 6 -0.000001638 -0.000001466 -0.000000561 24 6 -0.000001333 -0.000001229 -0.000000623 25 6 -0.000001120 -0.000000802 -0.000000534 26 6 0.000000699 0.000000601 0.000000262 27 6 0.000000720 0.000000549 0.000000257 28 6 0.000001009 0.000000840 0.000000378 29 6 0.000001317 0.000001169 0.000000472 30 6 0.000001306 0.000001264 0.000000372 31 6 0.000000960 0.000001010 0.000000279 32 1 0.000000991 -0.000000810 0.000001395 33 1 0.000001239 0.000000458 0.000000892 34 1 -0.000000140 -0.000000119 -0.000000075 35 1 0.000000287 0.000000918 -0.000000280 36 1 -0.000000869 -0.000000041 -0.000000743 37 1 -0.000001198 -0.000000810 -0.000000614 38 1 -0.000001699 -0.000001549 -0.000000580 39 1 -0.000001353 -0.000001400 -0.000000421 40 1 -0.000000902 -0.000000642 -0.000000384 41 1 0.000000451 0.000000302 0.000000241 42 1 0.000001538 0.000001385 0.000000564 43 1 0.000001516 0.000001525 0.000000464 44 1 0.000000584 0.000000373 0.000000328 45 1 0.000000214 -0.000000135 0.000000263 46 1 -0.000000257 0.000000580 -0.000000577 47 1 -0.000000231 0.000001029 -0.000000832 48 1 0.000000175 0.000001060 -0.000000501 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002227 RMS 0.000000861 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000288 RMS 0.000000049 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= 3.18D-11 DEPred=-2.15D-11 R=-1.48D+00 Trust test=-1.48D+00 RLast= 7.23D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 0 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 0 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 Eigenvalues --- 0.00173 0.00196 0.00310 0.00371 0.00691 Eigenvalues --- 0.00860 0.01142 0.01376 0.01700 0.01776 Eigenvalues --- 0.01839 0.01878 0.01945 0.02113 0.02127 Eigenvalues --- 0.02183 0.02194 0.02222 0.02231 0.02237 Eigenvalues --- 0.02247 0.02257 0.02267 0.02281 0.02296 Eigenvalues --- 0.02310 0.02319 0.02320 0.02335 0.02404 Eigenvalues --- 0.02503 0.02589 0.02658 0.03770 0.04565 Eigenvalues --- 0.04861 0.05001 0.05392 0.05463 0.05590 Eigenvalues --- 0.05706 0.06019 0.06601 0.06758 0.07133 Eigenvalues --- 0.07617 0.08081 0.08322 0.09526 0.12798 Eigenvalues --- 0.15292 0.15551 0.15887 0.15922 0.15996 Eigenvalues --- 0.16001 0.16001 0.16003 0.16006 0.16021 Eigenvalues --- 0.16031 0.16130 0.16233 0.16700 0.17182 Eigenvalues --- 0.19021 0.19625 0.20968 0.22059 0.22245 Eigenvalues --- 0.22712 0.23006 0.23139 0.23777 0.24111 Eigenvalues --- 0.24488 0.24647 0.24897 0.25001 0.25008 Eigenvalues --- 0.25607 0.25786 0.26023 0.26425 0.27438 Eigenvalues --- 0.29720 0.29863 0.30634 0.30965 0.32535 Eigenvalues --- 0.33769 0.34294 0.34803 0.34988 0.35047 Eigenvalues --- 0.35136 0.35329 0.35526 0.35894 0.35955 Eigenvalues --- 0.35992 0.36022 0.36034 0.36084 0.36179 Eigenvalues --- 0.36504 0.36575 0.36637 0.37341 0.38356 Eigenvalues --- 0.39233 0.41306 0.41933 0.42929 0.43212 Eigenvalues --- 0.43499 0.44250 0.46140 0.46472 0.47200 Eigenvalues --- 0.47266 0.47540 0.48007 0.48353 0.48635 Eigenvalues --- 0.48856 0.50051 0.51082 0.52332 0.52822 Eigenvalues --- 0.53079 0.53695 0.54955 0.56202 0.60955 Eigenvalues --- 0.64658 0.68365 1.29424 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 170 169 168 167 166 165 164 163 162 161 RFO step: Lambda=-4.44898938D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.51198 0.48802 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001288 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27545 0.00000 -0.00000 0.00000 0.00000 3.27545 R2 3.23734 0.00000 -0.00000 0.00000 -0.00000 3.23734 R3 2.56532 0.00000 0.00000 -0.00000 0.00000 2.56532 R4 2.53478 -0.00000 -0.00000 0.00000 -0.00000 2.53478 R5 2.65006 -0.00000 -0.00000 0.00000 0.00000 2.65006 R6 1.83392 -0.00000 0.00000 -0.00000 -0.00000 1.83392 R7 2.54775 -0.00000 -0.00000 0.00000 -0.00000 2.54774 R8 2.54093 0.00000 0.00000 -0.00000 0.00000 2.54093 R9 2.72097 -0.00000 -0.00000 0.00000 -0.00000 2.72097 R10 2.49165 -0.00000 0.00000 -0.00000 -0.00000 2.49165 R11 2.56303 0.00000 0.00000 -0.00000 0.00000 2.56303 R12 2.48691 0.00000 -0.00000 0.00000 0.00000 2.48691 R13 2.45779 -0.00000 -0.00000 -0.00000 -0.00000 2.45779 R14 2.60049 -0.00000 0.00000 -0.00000 -0.00000 2.60049 R15 2.18994 -0.00000 0.00000 -0.00000 -0.00000 2.18994 R16 2.03545 0.00000 -0.00000 0.00000 0.00000 2.03545 R17 2.03596 0.00000 0.00000 0.00000 0.00000 2.03596 R18 2.92436 -0.00000 0.00000 -0.00000 -0.00000 2.92436 R19 2.05397 0.00000 -0.00000 0.00000 0.00000 2.05397 R20 2.05527 -0.00000 -0.00000 -0.00000 -0.00000 2.05527 R21 2.95011 -0.00000 -0.00000 0.00000 -0.00000 2.95011 R22 2.86655 0.00000 0.00000 -0.00000 0.00000 2.86655 R23 2.88940 -0.00000 0.00000 -0.00000 0.00000 2.88940 R24 2.83308 0.00000 0.00000 0.00000 0.00000 2.83308 R25 2.06002 0.00000 0.00000 0.00000 0.00000 2.06002 R26 2.05621 -0.00000 0.00000 -0.00000 -0.00000 2.05621 R27 2.05719 0.00000 -0.00000 0.00000 0.00000 2.05719 R28 2.05700 0.00000 -0.00000 0.00000 0.00000 2.05700 R29 2.58350 0.00000 0.00000 -0.00000 0.00000 2.58350 R30 2.03345 0.00000 -0.00000 0.00000 -0.00000 2.03345 R31 2.77062 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000081 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.201500D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901158 8.086272 6.690731 2 9 0 -1.728364 11.014391 3.034134 3 9 0 2.309221 9.219931 -0.088462 4 8 0 1.183020 8.321554 4.465787 5 7 0 1.082114 11.276528 4.991510 6 7 0 2.353312 11.065653 5.388065 7 7 0 2.189130 12.999827 4.228906 8 7 0 -0.473192 7.322544 6.508632 9 7 0 3.562767 4.013016 12.045131 10 6 0 2.973063 12.125773 4.907891 11 6 0 1.006481 12.426891 4.299480 12 6 0 0.044194 10.308587 5.234527 13 6 0 0.064049 9.132851 4.228538 14 6 0 -1.251572 8.307423 4.386446 15 6 0 -1.243548 7.077587 3.477986 16 6 0 -1.419511 7.883124 5.814512 17 6 0 -2.169797 7.365885 8.062210 18 6 0 -0.873573 7.026027 7.791395 19 6 0 2.812868 4.525990 11.325770 20 6 0 0.072003 6.389153 8.713281 21 6 0 -0.186751 6.321717 10.085610 22 6 0 0.705705 5.710457 10.944435 23 6 0 1.886743 5.156835 10.440910 24 6 0 2.159081 5.225055 9.072425 25 6 0 1.257299 5.835975 8.221103 26 6 0 0.181198 9.636755 2.802572 27 6 0 1.215623 9.197566 1.983108 28 6 0 1.303574 9.659252 0.682829 29 6 0 0.394436 10.553035 0.148337 30 6 0 -0.638784 11.002667 0.958326 31 6 0 -0.723225 10.538860 2.255422 32 1 0 4.028638 12.277095 5.059651 33 1 0 0.081397 12.794392 3.887268 34 1 0 1.035046 7.887696 5.321170 35 1 0 -2.084297 8.956783 4.115800 36 1 0 -2.728256 7.215757 8.969669 37 1 0 -1.085761 6.764778 10.490633 38 1 0 0.501016 5.664365 12.004119 39 1 0 3.072641 4.797751 8.685256 40 1 0 1.460759 5.884260 7.161746 41 1 0 1.945479 8.504557 2.369597 42 1 0 0.500675 10.889584 -0.871970 43 1 0 -1.373826 11.707997 0.599938 44 1 0 -0.910510 10.826678 5.195706 45 1 0 0.187963 9.910932 6.236566 46 1 0 -0.383995 6.452764 3.711913 47 1 0 -2.151529 6.493605 3.618080 48 1 0 -1.181203 7.376837 2.433268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829082 0.000000 3 F 8.625004 5.410432 0.000000 4 O 4.656849 4.216297 4.776672 0.000000 5 N 5.378805 3.434942 5.616182 3.003072 0.000000 6 N 6.179248 4.712080 5.779358 3.122541 1.348209 7 N 7.490970 4.551505 5.739486 4.791097 2.185591 8 N 2.551755 5.222770 7.406994 2.813232 4.511610 9 N 9.329701 12.578290 13.263010 9.037319 10.424289 10 C 7.348643 5.181655 5.817916 4.227504 2.074583 11 C 6.310998 3.328008 5.588896 4.112495 1.344604 12 C 3.966651 2.912362 5.886402 2.415820 1.439876 13 C 3.993767 2.859989 4.866710 1.402351 2.492777 14 C 2.842494 3.063291 5.791090 2.435926 3.824628 15 C 3.753245 3.991300 5.470956 2.900248 5.032948 16 C 1.733293 4.198895 7.108840 2.963858 4.295423 17 C 1.713126 6.228002 9.483277 5.008886 5.941149 18 C 2.539031 6.266517 8.776989 4.119178 5.452598 19 C 8.173694 11.466183 12.351981 8.007625 9.417436 20 C 3.976255 7.542338 9.512578 4.796847 6.225620 21 C 4.691147 8.609360 10.869281 6.120297 7.218728 22 C 6.062009 9.830019 11.688135 7.001324 8.158440 23 C 6.750513 10.111393 11.294021 6.797996 8.233712 24 C 6.282121 9.224402 9.995171 5.635788 7.377943 25 C 4.969772 7.914216 9.033635 4.503999 6.329342 26 C 5.198336 2.365994 3.613904 2.345140 2.879576 27 C 6.351738 3.615600 2.342618 2.632899 3.659288 28 C 7.499929 4.069113 1.341349 4.014318 4.607533 29 C 7.729734 3.612056 2.345132 4.923592 4.944965 30 C 6.817929 2.344418 3.600646 4.775942 4.393525 31 C 5.516389 1.357507 4.053282 3.665506 3.359997 32 H 8.261083 6.232192 6.229423 4.908821 3.112520 33 H 6.238704 2.677961 5.791925 4.642686 2.127133 34 H 4.172389 4.758485 5.715111 0.970468 3.405154 35 H 2.838190 2.351689 6.086712 3.346844 4.021721 36 H 2.445659 7.117582 10.556639 6.066780 6.843576 37 H 4.413758 8.606481 11.378529 6.623419 7.436123 38 H 6.758144 10.679585 12.733506 8.021984 9.000596 39 H 7.104841 9.676334 9.854776 5.813069 7.718841 40 H 4.908872 7.316142 8.025716 3.644960 5.824934 41 H 6.506693 4.498666 2.585754 2.238046 3.911988 42 H 8.753598 4.499093 2.583111 5.962552 5.904930 43 H 7.248959 2.555797 4.497688 5.740231 5.050120 44 H 3.702378 2.318731 6.393022 3.345340 2.052953 45 H 3.616396 3.891722 6.706951 2.579131 2.052930 46 H 4.228216 4.803660 5.417885 2.552693 5.201495 47 H 3.541146 4.577943 6.408557 3.896053 5.934569 48 H 4.646239 3.727227 4.683928 3.257787 5.184091 6 7 8 9 10 6 N 0.000000 7 N 2.260892 0.000000 8 N 4.822413 6.672080 0.000000 9 N 9.773383 11.989288 7.608861 0.000000 10 C 1.318526 1.356297 6.124545 10.821496 0.000000 11 C 2.202711 1.316014 5.755358 11.718489 2.080451 12 C 2.434902 3.585358 3.287474 9.919622 3.462243 13 C 3.212625 4.412423 2.960518 9.977618 4.228649 14 C 4.648254 5.820816 2.465671 10.013753 5.718325 15 C 5.700041 6.886224 3.136601 10.290200 6.731167 16 C 4.954245 6.458877 1.300604 8.866873 6.173875 17 C 6.426341 8.089238 2.300858 7.743880 7.684742 18 C 5.701523 7.599853 1.376120 6.844971 7.008467 19 C 8.845040 11.070702 6.467126 1.158867 9.948443 20 C 6.175038 8.263950 2.455389 5.378911 7.470338 21 C 7.143094 9.194724 3.725383 4.819617 8.395252 22 C 7.890880 10.021667 4.864666 3.500806 9.095991 23 C 7.788649 10.009643 5.071725 2.586678 8.964400 24 C 6.908316 9.160112 4.231000 3.503763 8.100976 25 C 6.047882 8.253891 2.852550 4.823024 7.313191 26 C 3.666688 4.168510 4.417994 11.335181 4.292096 27 C 4.046951 4.522003 5.181523 11.559972 4.496370 28 C 5.021868 4.951597 6.523580 12.887430 5.169339 29 C 5.617359 5.085151 7.186251 13.940728 5.637037 30 C 5.345950 4.762608 6.661578 13.763193 5.468626 31 C 4.422221 4.293345 5.338258 12.521771 4.818343 32 H 2.093362 2.143891 6.849350 10.830927 1.077111 33 H 3.225294 2.145101 6.092638 12.481315 3.138543 34 H 3.441179 5.353395 2.001061 8.161751 4.678462 35 H 5.075269 5.883976 3.315424 10.918079 6.020531 36 H 7.312450 8.950474 3.339673 7.700194 8.550516 37 H 7.507393 9.423904 4.067268 5.621163 8.739641 38 H 8.739399 10.821861 5.822286 3.478930 9.910462 39 H 7.118673 9.376230 4.866745 3.484938 8.244896 40 H 5.548823 7.730678 2.497076 5.636261 6.806131 41 H 3.979534 4.870714 4.937483 10.789139 4.540052 42 H 6.530796 5.772602 8.255027 14.950421 6.406844 43 H 6.101665 5.247179 7.413231 14.648383 6.134202 44 H 3.278208 3.907051 3.767489 10.646634 4.105195 45 H 2.596550 4.192450 2.685311 8.939471 3.798378 46 H 5.619705 7.053530 2.930207 9.537915 6.699495 47 H 6.658083 7.845085 3.443726 10.479585 7.723106 48 H 5.901778 6.797167 4.136764 11.234253 6.777468 11 12 13 14 15 11 C 0.000000 12 C 2.507493 0.000000 13 C 3.426940 1.547503 0.000000 14 C 4.698551 2.530397 1.561129 0.000000 15 C 5.861104 3.896547 2.548969 1.529006 0.000000 16 C 5.369039 2.891659 2.505610 1.499202 2.477742 17 C 7.061208 4.642957 4.775906 3.903956 4.685740 18 C 6.700552 4.260877 4.244030 3.657668 4.329553 19 C 10.726416 8.843485 8.896621 8.886682 9.195263 20 C 7.537186 5.240656 5.257458 4.914582 5.441776 21 C 8.495661 6.283429 6.501590 6.128405 6.734156 22 C 9.452850 7.360941 7.564904 7.319999 7.836867 23 C 9.557496 7.552612 7.597663 7.512107 7.872122 24 C 8.716417 6.711521 6.566831 6.564446 6.804962 25 C 7.673474 5.513213 5.313549 5.206446 5.503906 26 C 3.272108 2.526763 1.516911 2.515672 3.005898 27 C 3.979681 3.630198 2.524335 3.557449 3.574422 28 C 4.563799 4.767141 3.792832 4.698191 4.578835 29 C 4.595425 5.104092 4.332911 5.070866 5.084122 30 C 3.987308 4.385669 3.832032 4.403618 4.703263 31 C 3.276388 3.084967 2.547518 3.130451 3.707534 32 H 3.119893 4.447628 5.127864 6.640190 7.571822 33 H 1.077384 2.827669 3.677451 4.707321 5.882588 34 H 4.652844 2.617252 1.920180 2.505693 3.040656 35 H 4.650623 2.758514 2.158494 1.090114 2.155236 36 H 7.931888 5.585997 5.826709 4.937435 5.690521 37 H 8.646813 6.439102 6.792913 6.298281 7.021393 38 H 10.263952 8.222218 8.525315 8.251440 8.816782 39 H 9.039238 7.172749 6.907029 7.035366 7.137422 40 H 7.155764 5.029464 4.594329 4.575014 4.723070 41 H 4.471116 3.882942 2.718491 3.785192 3.665332 42 H 5.418768 6.151035 5.412202 6.114643 6.041171 43 H 4.457498 5.044655 4.676066 5.090824 5.453515 44 H 2.653066 1.086915 2.180420 2.667933 4.137288 45 H 3.279073 1.087603 2.157068 2.840149 4.205571 46 H 6.161887 4.167622 2.765955 2.155793 1.088097 47 H 6.755828 4.689157 3.499580 2.165697 1.088619 48 H 5.811347 4.236013 2.803074 2.164681 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.425409 0.000000 18 C 2.222775 1.367128 0.000000 19 C 7.717340 6.598694 5.686109 0.000000 20 C 3.586005 2.530527 1.466151 4.220048 0.000000 21 C 4.711684 3.019422 2.496238 3.709493 1.398137 22 C 5.962645 4.395017 3.763842 2.447144 2.416661 23 C 6.306150 5.195539 4.258304 1.427813 2.792237 24 C 5.521381 4.933849 3.752537 2.448202 2.416610 25 C 4.140991 3.756442 2.478203 3.711444 1.397559 26 C 3.835267 6.192561 5.728594 10.280588 6.745022 27 C 4.832324 7.195249 6.543433 10.566936 7.381754 28 C 6.074867 8.472255 7.887050 11.912201 8.757767 29 C 6.521072 8.908569 8.512577 12.927068 9.528912 30 C 5.824399 8.126214 7.909463 12.702170 9.051467 31 C 4.494983 6.773413 6.558170 11.442454 7.717279 32 H 7.039825 8.459075 7.685559 10.041014 7.979464 33 H 5.485212 7.208793 7.030519 11.452454 8.019824 34 H 2.503649 4.249306 3.238412 7.107527 3.831384 35 H 2.116673 4.255869 4.324773 9.777413 5.690271 36 H 3.480403 1.076056 2.205488 6.594703 2.930949 37 H 4.819563 2.726481 2.720140 4.572628 2.154180 38 H 6.850004 5.056388 4.635803 2.664717 3.396908 39 H 6.159556 5.870830 4.619178 2.667142 3.396641 40 H 3.755856 4.023305 2.673798 4.583905 2.142620 41 H 4.855593 7.116032 6.287209 9.838414 6.944579 42 H 7.578585 9.968322 9.584858 13.950857 10.597862 43 H 6.467111 8.670237 8.595821 13.570302 9.808510 44 H 3.050657 4.666876 4.602598 9.546721 5.747199 45 H 2.621852 3.920367 3.444855 7.860516 4.307029 46 H 2.745751 4.790403 4.148553 8.479576 5.022516 47 H 2.700172 4.528962 4.396954 9.376846 5.560224 48 H 3.427233 5.715105 5.378403 10.156600 6.479553 21 22 23 24 25 21 C 0.000000 22 C 1.381194 0.000000 23 C 2.404696 1.398172 0.000000 24 C 2.780672 2.419160 1.396987 0.000000 25 C 2.407823 2.781465 2.405197 1.382456 0.000000 26 C 8.010462 9.054327 9.017913 7.917459 6.705549 27 C 8.711355 9.629399 9.397463 8.181038 7.086227 28 C 10.088236 11.011403 10.762527 9.527818 8.452524 29 C 10.816249 11.836519 11.716783 10.542329 9.389608 30 C 10.267567 11.381454 11.422409 10.346374 9.112505 31 C 8.909767 10.042622 10.138063 9.111297 7.850410 32 H 8.859814 9.423020 9.178440 8.326396 7.691757 33 H 8.965872 10.018757 10.224566 9.407310 8.281571 34 H 5.161877 6.039035 5.864701 4.735507 3.559293 35 H 6.795799 8.059342 8.379485 7.516660 6.144852 36 H 2.916142 4.237655 5.263262 5.278212 4.283550 37 H 1.081002 2.127647 3.379901 3.861484 3.391662 38 H 2.141451 1.080256 2.149756 3.396617 3.861687 39 H 3.860971 3.396955 2.148863 1.080315 2.142152 40 H 3.384470 3.861223 3.385782 2.138434 1.079797 41 H 8.297473 9.103400 8.738237 7.465163 6.468001 42 H 11.891447 12.903209 12.758010 11.564090 10.430503 43 H 10.972654 12.136867 12.263513 11.238016 9.974247 44 H 6.688024 7.863571 8.214858 7.471915 6.225715 45 H 5.276175 6.330567 6.569916 5.821069 4.656945 46 H 6.378095 7.351724 7.219078 6.058845 4.838085 47 H 6.761572 7.902695 8.040249 7.066857 5.765449 48 H 7.788488 8.875652 8.857936 7.737317 6.466805 26 27 28 29 30 26 C 0.000000 27 C 1.390842 0.000000 28 C 2.398655 1.382612 0.000000 29 C 2.816027 2.424465 1.382412 0.000000 30 C 2.437074 2.783414 2.377692 1.387731 0.000000 31 C 1.389658 2.373258 2.711950 2.385199 1.380110 32 H 5.183492 5.182824 5.782356 6.348293 6.342701 33 H 3.340239 4.224860 4.646638 4.370501 3.508224 34 H 3.183016 3.590407 4.972397 5.854282 5.615973 35 H 2.705438 3.936473 4.874056 4.942965 4.030482 36 H 7.235968 8.264005 9.534047 9.935015 9.104295 37 H 8.304198 9.142910 10.501425 11.113279 10.441473 38 H 10.027493 10.649640 12.032242 12.824587 12.320964 39 H 8.147537 8.229561 9.529042 10.638377 10.582112 40 H 5.892443 6.152755 7.500110 8.492492 8.311955 41 H 2.140567 1.078112 2.142557 3.396468 3.861432 42 H 3.895370 3.394929 2.139103 1.079619 2.158967 43 H 3.399962 3.862728 3.372343 2.159775 1.079916 44 H 2.887011 4.182730 5.160534 5.220508 4.249728 45 H 3.444928 4.433608 5.670267 6.125476 5.453000 46 H 3.359187 3.616834 4.722797 5.487919 5.324357 47 H 3.998257 4.617602 5.529445 5.916082 5.449250 48 H 2.664536 3.043431 3.800997 4.218031 3.951748 31 32 33 34 35 31 C 0.000000 32 H 5.784925 0.000000 33 H 2.897889 4.150035 0.000000 34 H 4.418030 5.319475 5.200114 0.000000 35 H 2.795799 7.020206 4.412448 3.510863 0.000000 36 H 7.755274 9.303817 8.052708 5.284457 5.196720 37 H 9.066081 9.275682 9.017922 5.699308 6.814723 38 H 10.967979 10.217532 10.811874 7.063300 8.930254 39 H 9.418688 8.366572 9.793594 5.001663 8.048073 40 H 7.106835 7.202858 7.770120 2.753672 5.593353 41 H 3.357589 5.080157 4.917399 3.149792 4.415068 42 H 3.376613 7.039590 5.143387 6.903033 5.941014 43 H 2.128565 7.028480 3.755591 6.533559 4.520535 44 H 2.960267 5.149506 2.562770 3.526832 2.457738 45 H 4.132077 4.662043 3.720873 2.376759 3.251340 46 H 4.351163 7.430381 6.361099 2.581165 3.053565 47 H 4.501219 8.586114 6.690167 3.872759 2.513859 48 H 3.199962 7.619243 5.749623 3.675964 2.478451 36 37 38 39 40 36 H 0.000000 37 H 2.283529 0.000000 38 H 4.694987 2.453448 0.000000 39 H 6.291109 4.941749 4.287088 0.000000 40 H 4.752822 4.282705 4.941461 2.469766 0.000000 41 H 8.189368 8.841180 10.147768 7.409349 5.483212 42 H 10.990034 12.191781 13.895919 11.621790 9.513970 43 H 9.595160 11.060933 13.042081 11.528006 9.219984 44 H 5.530438 6.675776 8.660044 8.024363 5.823721 45 H 4.820597 5.442219 7.169101 6.360980 4.323200 46 H 5.807040 6.822087 8.376485 6.278658 3.953184 47 H 5.430803 6.959984 8.834551 7.472894 5.096813 48 H 6.718917 8.081142 9.867300 7.989632 5.618386 41 42 43 44 45 41 H 0.000000 42 H 4.275929 0.000000 43 H 4.940800 2.519933 0.000000 44 H 4.640669 6.229935 4.702390 0.000000 45 H 4.474394 7.182397 6.118840 1.768791 0.000000 46 H 3.382028 6.440496 6.187214 4.648653 4.319714 47 H 4.731607 6.820510 6.074856 4.775411 4.899777 48 H 3.324447 5.108102 4.707138 4.427836 4.770883 46 47 48 46 H 0.000000 47 H 1.770494 0.000000 48 H 1.767593 1.767883 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393422 0.0703520 0.0656438 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.7055355456 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.6657129977 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65150.chk" B after Tr= -0.000006 -0.000004 0.000006 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 2243 264. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 1305 831. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54787844 A.U. after 4 cycles NFock= 4 Conv=0.22D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000210 0.000000498 -0.000000569 2 9 0.000001003 0.000001042 0.000000233 3 9 0.000001029 0.000000758 0.000000441 4 8 0.000000114 0.000000007 0.000000076 5 7 0.000000648 -0.000000024 0.000000696 6 7 0.000000705 -0.000000535 0.000000936 7 7 0.000001250 -0.000000261 0.000001317 8 7 -0.000000390 -0.000000052 -0.000000450 9 7 -0.000002083 -0.000002298 -0.000000505 10 6 0.000000983 -0.000000427 0.000001147 11 6 0.000001181 0.000000123 0.000000977 12 6 0.000000482 0.000000098 0.000000331 13 6 0.000000308 0.000000366 0.000000079 14 6 0.000000115 0.000000647 -0.000000287 15 6 -0.000000083 0.000000849 -0.000000558 16 6 -0.000000335 0.000000409 -0.000000499 17 6 -0.000000715 0.000000057 -0.000000648 18 6 -0.000000785 -0.000000253 -0.000000377 19 6 -0.000001918 -0.000001907 -0.000000574 20 6 -0.000001011 -0.000000672 -0.000000500 21 6 -0.000001241 -0.000000899 -0.000000590 22 6 -0.000001515 -0.000001321 -0.000000581 23 6 -0.000001578 -0.000001512 -0.000000509 24 6 -0.000001365 -0.000001277 -0.000000467 25 6 -0.000001081 -0.000000863 -0.000000449 26 6 0.000000670 0.000000656 0.000000198 27 6 0.000000671 0.000000570 0.000000312 28 6 0.000000996 0.000000843 0.000000399 29 6 0.000001295 0.000001192 0.000000464 30 6 0.000001275 0.000001248 0.000000454 31 6 0.000000983 0.000000979 0.000000295 32 1 0.000000980 -0.000000837 0.000001413 33 1 0.000001317 0.000000409 0.000000940 34 1 -0.000000134 -0.000000149 -0.000000025 35 1 0.000000329 0.000000880 -0.000000258 36 1 -0.000000827 -0.000000038 -0.000000772 37 1 -0.000001177 -0.000000767 -0.000000610 38 1 -0.000001683 -0.000001504 -0.000000614 39 1 -0.000001409 -0.000001422 -0.000000426 40 1 -0.000000911 -0.000000675 -0.000000451 41 1 0.000000470 0.000000296 0.000000243 42 1 0.000001545 0.000001387 0.000000551 43 1 0.000001523 0.000001514 0.000000459 44 1 0.000000615 0.000000363 0.000000330 45 1 0.000000228 -0.000000143 0.000000319 46 1 -0.000000235 0.000000558 -0.000000575 47 1 -0.000000213 0.000001039 -0.000000835 48 1 0.000000182 0.000001049 -0.000000482 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002298 RMS 0.000000860 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000117 RMS 0.000000027 Search for a local minimum. Step number 171 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 171 DE= -4.64D-11 DEPred=-1.20D-11 R= 3.86D+00 Trust test= 3.86D+00 RLast= 3.55D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 0 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 0 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00173 0.00196 0.00310 0.00371 0.00691 Eigenvalues --- 0.00860 0.01142 0.01376 0.01700 0.01776 Eigenvalues --- 0.01839 0.01878 0.01945 0.02113 0.02127 Eigenvalues --- 0.02183 0.02194 0.02222 0.02231 0.02237 Eigenvalues --- 0.02247 0.02257 0.02267 0.02281 0.02296 Eigenvalues --- 0.02310 0.02319 0.02320 0.02335 0.02404 Eigenvalues --- 0.02503 0.02589 0.02658 0.03770 0.04565 Eigenvalues --- 0.04861 0.05001 0.05392 0.05463 0.05590 Eigenvalues --- 0.05706 0.06019 0.06601 0.06758 0.07133 Eigenvalues --- 0.07617 0.08081 0.08322 0.09526 0.12798 Eigenvalues --- 0.15292 0.15551 0.15887 0.15922 0.15996 Eigenvalues --- 0.16001 0.16001 0.16003 0.16006 0.16021 Eigenvalues --- 0.16031 0.16130 0.16233 0.16700 0.17182 Eigenvalues --- 0.19021 0.19625 0.20968 0.22059 0.22245 Eigenvalues --- 0.22712 0.23006 0.23139 0.23777 0.24111 Eigenvalues --- 0.24488 0.24647 0.24897 0.25001 0.25008 Eigenvalues --- 0.25607 0.25786 0.26023 0.26425 0.27438 Eigenvalues --- 0.29720 0.29863 0.30634 0.30965 0.32535 Eigenvalues --- 0.33769 0.34294 0.34803 0.34988 0.35047 Eigenvalues --- 0.35136 0.35329 0.35526 0.35894 0.35955 Eigenvalues --- 0.35992 0.36022 0.36034 0.36084 0.36179 Eigenvalues --- 0.36504 0.36575 0.36637 0.37341 0.38356 Eigenvalues --- 0.39233 0.41306 0.41933 0.42929 0.43212 Eigenvalues --- 0.43499 0.44250 0.46140 0.46472 0.47200 Eigenvalues --- 0.47266 0.47540 0.48007 0.48353 0.48635 Eigenvalues --- 0.48856 0.50051 0.51082 0.52332 0.52822 Eigenvalues --- 0.53079 0.53695 0.54955 0.56202 0.60955 Eigenvalues --- 0.64658 0.68365 1.29424 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 171 170 169 168 167 166 165 164 163 162 RFO step: Lambda=-1.74470657D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72891030D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003978 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27545 -0.00000 0.00000 -0.00000 -0.00000 3.27545 R2 3.23734 -0.00000 0.00000 0.00000 0.00000 3.23734 R3 2.56532 -0.00000 0.00000 -0.00000 -0.00000 2.56532 R4 2.53478 0.00000 0.00000 0.00000 0.00000 2.53478 R5 2.65006 0.00000 0.00000 0.00000 0.00000 2.65006 R6 1.83392 0.00000 0.00000 0.00000 0.00000 1.83392 R7 2.54774 0.00000 0.00000 0.00000 0.00000 2.54775 R8 2.54093 -0.00000 0.00000 -0.00000 -0.00000 2.54093 R9 2.72097 0.00000 0.00000 0.00000 0.00000 2.72097 R10 2.49165 0.00000 0.00000 0.00000 0.00000 2.49165 R11 2.56303 -0.00000 0.00000 -0.00000 -0.00000 2.56303 R12 2.48691 -0.00000 0.00000 -0.00000 -0.00000 2.48691 R13 2.45779 0.00000 0.00000 0.00000 0.00000 2.45779 R14 2.60049 0.00000 0.00000 -0.00000 -0.00000 2.60049 R15 2.18994 0.00000 0.00000 -0.00000 -0.00000 2.18994 R16 2.03545 -0.00000 0.00000 0.00000 0.00000 2.03545 R17 2.03596 -0.00000 0.00000 -0.00000 -0.00000 2.03596 R18 2.92436 0.00000 0.00000 -0.00000 -0.00000 2.92436 R19 2.05397 -0.00000 0.00000 0.00000 0.00000 2.05397 R20 2.05527 0.00000 0.00000 0.00000 0.00000 2.05527 R21 2.95011 -0.00000 0.00000 0.00000 0.00000 2.95011 R22 2.86655 0.00000 0.00000 -0.00000 -0.00000 2.86655 R23 2.88940 -0.00000 0.00000 -0.00000 -0.00000 2.88940 R24 2.83308 -0.00000 0.00000 -0.00000 -0.00000 2.83308 R25 2.06002 -0.00000 0.00000 -0.00000 -0.00000 2.06002 R26 2.05621 0.00000 0.00000 -0.00000 -0.00000 2.05621 R27 2.05719 -0.00000 0.00000 -0.00000 -0.00000 2.05719 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58350 -0.00000 0.00000 -0.00000 -0.00000 2.58350 R30 2.03345 -0.00000 0.00000 0.00000 0.00000 2.03345 R31 2.77062 0.00000 0.00000 -0.00000 -0.00000 2.77062 R32 2.69818 -0.00000 0.00000 0.00000 0.00000 2.69818 R33 2.64210 -0.00000 0.00000 -0.00000 -0.00000 2.64210 R34 2.64100 0.00000 0.00000 -0.00000 -0.00000 2.64100 R35 2.61008 -0.00000 0.00000 0.00000 0.00000 2.61008 R36 2.04280 -0.00000 0.00000 0.00000 0.00000 2.04280 R37 2.64216 -0.00000 0.00000 -0.00000 -0.00000 2.64216 R38 2.04139 0.00000 0.00000 -0.00000 -0.00000 2.04139 R39 2.63992 -0.00000 0.00000 0.00000 0.00000 2.63992 R40 2.61246 0.00000 0.00000 -0.00000 -0.00000 2.61246 R41 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R42 2.04052 0.00000 0.00000 0.00000 0.00000 2.04052 R43 2.62831 -0.00000 0.00000 -0.00000 -0.00000 2.62831 R44 2.62607 -0.00000 0.00000 0.00000 0.00000 2.62607 R45 2.61276 0.00000 0.00000 0.00000 0.00000 2.61276 R46 2.03734 0.00000 0.00000 0.00000 0.00000 2.03734 R47 2.61238 0.00000 0.00000 -0.00000 -0.00000 2.61238 R48 2.62243 0.00000 0.00000 0.00000 0.00000 2.62243 R49 2.04018 0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60803 -0.00000 0.00000 -0.00000 -0.00000 2.60803 R51 2.04075 -0.00000 0.00000 0.00000 0.00000 2.04075 A1 1.56128 0.00000 0.00000 0.00000 0.00000 1.56128 A2 1.86094 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 -0.01415 D103 -0.00351 0.00000 0.00000 -0.00000 -0.00000 -0.00351 D104 3.13152 -0.00000 0.00000 -0.00000 -0.00000 3.13152 D105 0.03078 -0.00000 0.00000 -0.00000 -0.00000 0.03077 D106 -3.13430 -0.00000 0.00000 -0.00000 -0.00000 -3.13430 D107 -3.11499 -0.00000 0.00000 0.00000 0.00000 -3.11498 D108 0.00313 -0.00000 0.00000 0.00000 0.00000 0.00313 D109 -3.14026 -0.00000 0.00000 -0.00000 -0.00000 -3.14026 D110 -0.00066 -0.00000 0.00000 0.00000 0.00000 -0.00066 D111 0.00795 0.00000 0.00000 0.00000 0.00000 0.00795 D112 -3.13564 0.00000 0.00000 0.00000 0.00000 -3.13564 D113 -3.13826 0.00000 0.00000 0.00000 0.00000 -3.13826 D114 -0.00363 0.00000 0.00000 0.00000 0.00000 -0.00363 D115 0.00534 0.00000 0.00000 -0.00000 -0.00000 0.00533 D116 3.13996 -0.00000 0.00000 -0.00000 -0.00000 3.13996 D117 -0.00564 0.00000 0.00000 0.00000 0.00000 -0.00564 D118 3.13151 0.00000 0.00000 -0.00000 -0.00000 3.13151 D119 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D120 -0.00302 0.00000 0.00000 -0.00000 -0.00000 -0.00302 D121 3.11986 -0.00000 0.00000 -0.00000 -0.00000 3.11986 D122 0.00151 -0.00000 0.00000 -0.00000 -0.00000 0.00151 D123 -0.01739 0.00000 0.00000 -0.00000 -0.00000 -0.01739 D124 -3.13574 -0.00000 0.00000 0.00000 0.00000 -3.13574 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 0.000040 0.000004 NO Predicted change in Energy=-1.359076D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901144 8.086291 6.690735 2 9 0 -1.728373 11.014375 3.034127 3 9 0 2.309241 9.219954 -0.088452 4 8 0 1.183028 8.321564 4.465792 5 7 0 1.082095 11.276539 4.991514 6 7 0 2.353294 11.065675 5.388071 7 7 0 2.189098 12.999846 4.228910 8 7 0 -0.473190 7.322533 6.508627 9 7 0 3.562751 4.012981 12.045124 10 6 0 2.973036 12.125800 4.907899 11 6 0 1.006454 12.426900 4.299482 12 6 0 0.044183 10.308588 5.234527 13 6 0 0.064051 9.132852 4.228538 14 6 0 -1.251564 8.307414 4.386441 15 6 0 -1.243524 7.077575 3.477986 16 6 0 -1.419506 7.883119 5.814508 17 6 0 -2.169784 7.365906 8.062215 18 6 0 -0.873566 7.026031 7.791394 19 6 0 2.812856 4.525962 11.325764 20 6 0 0.072007 6.389151 8.713280 21 6 0 -0.186716 6.321776 10.085617 22 6 0 0.705735 5.710508 10.944441 23 6 0 1.886736 5.156817 10.440905 24 6 0 2.159043 5.224976 9.072412 25 6 0 1.257266 5.835906 8.221090 26 6 0 0.181202 9.636756 2.802573 27 6 0 1.215635 9.197578 1.983113 28 6 0 1.303587 9.659265 0.682834 29 6 0 0.394443 10.553040 0.148338 30 6 0 -0.638785 11.002662 0.958324 31 6 0 -0.723227 10.538854 2.255419 32 1 0 4.028610 12.277131 5.059661 33 1 0 0.081368 12.794392 3.887266 34 1 0 1.035052 7.887701 5.321172 35 1 0 -2.084293 8.956765 4.115789 36 1 0 -2.728240 7.215787 8.969678 37 1 0 -1.085695 6.764895 10.490646 38 1 0 0.501072 5.664464 12.004133 39 1 0 3.072575 4.797619 8.685235 40 1 0 1.460701 5.884145 7.161727 41 1 0 1.945495 8.504575 2.369605 42 1 0 0.500684 10.889590 -0.871967 43 1 0 -1.373831 11.707985 0.599932 44 1 0 -0.910526 10.826670 5.195703 45 1 0 0.187953 9.910934 6.236566 46 1 0 -0.383972 6.452756 3.711925 47 1 0 -2.151505 6.493590 3.618071 48 1 0 -1.181168 7.376821 2.433268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829063 0.000000 3 F 8.625004 5.410432 0.000000 4 O 4.656843 4.216297 4.776673 0.000000 5 N 5.378775 3.434942 5.616181 3.003073 0.000000 6 N 6.179222 4.712079 5.779355 3.122542 1.348209 7 N 7.490939 4.551503 5.739480 4.791097 2.185591 8 N 2.551755 5.222771 7.406995 2.813235 4.511618 9 N 9.329699 12.578299 13.263014 9.037325 10.424315 10 C 7.348614 5.181654 5.817911 4.227505 2.074583 11 C 6.310966 3.328007 5.588893 4.112496 1.344604 12 C 3.966623 2.912362 5.886402 2.415820 1.439876 13 C 3.993756 2.859988 4.866710 1.402351 2.492778 14 C 2.842495 3.063290 5.791091 2.435926 3.824628 15 C 3.753261 3.991302 5.470961 2.900246 5.032948 16 C 1.733293 4.198891 7.108842 2.963858 4.295419 17 C 1.713126 6.227989 9.483277 5.008881 5.941125 18 C 2.539030 6.266512 8.776989 4.119176 5.452591 19 C 8.173692 11.466190 12.351984 8.007630 9.417459 20 C 3.976254 7.542337 9.512579 4.796847 6.225623 21 C 4.691147 8.609339 10.869265 6.120276 7.218687 22 C 6.062008 9.830004 11.688121 7.001308 8.158412 23 C 6.750511 10.111398 11.294023 6.798000 8.233730 24 C 6.282118 9.224426 9.995190 5.635814 7.378004 25 C 4.969769 7.914239 9.033655 4.504028 6.329402 26 C 5.198327 2.365994 3.613904 2.345141 2.879575 27 C 6.351735 3.615600 2.342618 2.632900 3.659288 28 C 7.499926 4.069113 1.341349 4.014318 4.607532 29 C 7.729728 3.612056 2.345132 4.923592 4.944964 30 C 6.817919 2.344418 3.600646 4.775942 4.393524 31 C 5.516377 1.357507 4.053282 3.665506 3.359997 32 H 8.261056 6.232190 6.229417 4.908822 3.112520 33 H 6.238672 2.677960 5.791923 4.642687 2.127134 34 H 4.172383 4.758486 5.715111 0.970468 3.405159 35 H 2.838189 2.351687 6.086711 3.346844 4.021722 36 H 2.445660 7.117568 10.556639 6.066774 6.843547 37 H 4.413759 8.606439 11.378498 6.623382 7.436040 38 H 6.758144 10.679559 12.733483 8.021959 9.000544 39 H 7.104837 9.676373 9.854812 5.813112 7.718937 40 H 4.908867 7.316183 8.025755 3.645021 5.825039 41 H 6.506692 4.498666 2.585754 2.238046 3.911988 42 H 8.753592 4.499093 2.583111 5.962552 5.904928 43 H 7.248947 2.555797 4.497688 5.740231 5.050119 44 H 3.702344 2.318733 6.393023 3.345339 2.052953 45 H 3.616367 3.891723 6.706950 2.579130 2.052930 46 H 4.228227 4.803665 5.417901 2.552694 5.201498 47 H 3.541175 4.577940 6.408560 3.896053 5.934569 48 H 4.646256 3.727233 4.683927 3.257778 5.184089 6 7 8 9 10 6 N 0.000000 7 N 2.260892 0.000000 8 N 4.822423 6.672088 0.000000 9 N 9.773415 11.989323 7.608860 0.000000 10 C 1.318526 1.356297 6.124555 10.821533 0.000000 11 C 2.202711 1.316014 5.755365 11.718518 2.080451 12 C 2.434902 3.585358 3.287481 9.919638 3.462243 13 C 3.212625 4.412422 2.960522 9.977625 4.228648 14 C 4.648255 5.820815 2.465670 10.013751 5.718325 15 C 5.700041 6.886224 3.136591 10.290183 6.731167 16 C 4.954243 6.458873 1.300605 8.866873 6.173873 17 C 6.426318 8.089212 2.300859 7.743877 7.684719 18 C 5.701518 7.599847 1.376120 6.844969 7.008462 19 C 8.845068 11.070733 6.467126 1.158867 9.948476 20 C 6.175043 8.263954 2.455389 5.378910 7.470344 21 C 7.143050 9.194679 3.725378 4.819617 8.395206 22 C 7.890850 10.021636 4.864662 3.500805 9.095959 23 C 7.788672 10.009666 5.071725 2.586678 8.964426 24 C 6.908390 9.160186 4.231003 3.503762 8.101057 25 C 6.047955 8.253960 2.852555 4.823023 7.313267 26 C 3.666687 4.168507 4.417997 11.335187 4.292094 27 C 4.046949 4.521999 5.181524 11.559977 4.496367 28 C 5.021865 4.951592 6.523581 12.887435 5.169335 29 C 5.617357 5.085146 7.186253 13.940734 5.637032 30 C 5.345949 4.762604 6.661579 13.763200 5.468622 31 C 4.422220 4.293342 5.338259 12.521779 4.818341 32 H 2.093362 2.143891 6.849361 10.830970 1.077111 33 H 3.225295 2.145101 6.092644 12.481340 3.138543 34 H 3.441186 5.353400 2.001064 8.161755 4.678468 35 H 5.075271 5.883975 3.315425 10.918080 6.020531 36 H 7.312422 8.950443 3.339673 7.700189 8.550487 37 H 7.507304 9.423811 4.067259 5.621164 8.739546 38 H 8.739340 10.821800 5.822281 3.478930 9.910399 39 H 7.118791 9.376348 4.866750 3.484937 8.245024 40 H 5.548949 7.730794 2.497085 5.636261 6.806259 41 H 3.979532 4.870710 4.937485 10.789143 4.540049 42 H 6.530793 5.772596 8.255028 14.950427 6.406839 43 H 6.101663 5.247175 7.413232 14.648391 6.134199 44 H 3.278208 3.907052 3.767493 10.646649 4.105195 45 H 2.596550 4.192451 2.685320 8.939489 3.798378 46 H 5.619708 7.053534 2.930190 9.537889 6.699499 47 H 6.658084 7.845083 3.443719 10.479569 7.723106 48 H 5.901774 6.797163 4.136754 11.234232 6.777463 11 12 13 14 15 11 C 0.000000 12 C 2.507492 0.000000 13 C 3.426939 1.547503 0.000000 14 C 4.698550 2.530397 1.561129 0.000000 15 C 5.861104 3.896547 2.548969 1.529006 0.000000 16 C 5.369034 2.891654 2.505609 1.499202 2.477742 17 C 7.061183 4.642935 4.775898 3.903957 4.685749 18 C 6.700545 4.260870 4.244027 3.657667 4.329551 19 C 10.726441 8.843499 8.896628 8.886680 9.195247 20 C 7.537189 5.240657 5.257458 4.914581 5.441769 21 C 8.495619 6.283396 6.501570 6.128398 6.734156 22 C 9.452822 7.360918 7.564890 7.319993 7.836864 23 C 9.557515 7.552624 7.597667 7.512105 7.872108 24 C 8.716480 6.711565 6.566856 6.564448 6.804938 25 C 7.673534 5.513258 5.313576 5.206449 5.503883 26 C 3.272106 2.526763 1.516911 2.515673 3.005901 27 C 3.979679 3.630198 2.524335 3.557450 3.574426 28 C 4.563796 4.767140 3.792832 4.698192 4.578840 29 C 4.595422 5.104092 4.332911 5.070867 5.084127 30 C 3.987305 4.385669 3.832032 4.403618 4.703267 31 C 3.276386 3.084968 2.547517 3.130451 3.707537 32 H 3.119893 4.447628 5.127864 6.640190 7.571822 33 H 1.077384 2.827670 3.677451 4.707320 5.882589 34 H 4.652848 2.617255 1.920181 2.505692 3.040649 35 H 4.650623 2.758516 2.158494 1.090113 2.155236 36 H 7.931857 5.585973 5.826700 4.937436 5.690532 37 H 8.646727 6.439035 6.792874 6.298269 7.021401 38 H 10.263897 8.222177 8.525290 8.251432 8.816783 39 H 9.039337 7.172818 6.907070 7.035372 7.137391 40 H 7.155867 5.029545 4.594380 4.575021 4.723034 41 H 4.471114 3.882941 2.718491 3.785193 3.665335 42 H 5.418765 6.151035 5.412202 6.114644 6.041177 43 H 4.457495 5.044655 4.676066 5.090824 5.453520 44 H 2.653066 1.086915 2.180419 2.667932 4.137288 45 H 3.279074 1.087603 2.157068 2.840149 4.205569 46 H 6.161891 4.167623 2.765959 2.155793 1.088097 47 H 6.755827 4.689156 3.499580 2.165697 1.088619 48 H 5.811346 4.236012 2.803071 2.164681 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.425410 0.000000 18 C 2.222775 1.367128 0.000000 19 C 7.717340 6.598692 5.686108 0.000000 20 C 3.586004 2.530526 1.466151 4.220048 0.000000 21 C 4.711681 3.019425 2.496237 3.709493 1.398137 22 C 5.962642 4.395018 3.763841 2.447143 2.416661 23 C 6.306149 5.195537 4.258303 1.427813 2.792236 24 C 5.521383 4.933845 3.752536 2.448201 2.416609 25 C 4.140994 3.756437 2.478202 3.711443 1.397559 26 C 3.835266 6.192555 5.728591 10.280593 6.745022 27 C 4.832324 7.195246 6.543432 10.566941 7.381754 28 C 6.074867 8.472253 7.887049 11.912206 8.757768 29 C 6.521071 8.908565 8.512575 12.927073 9.528912 30 C 5.824397 8.126206 7.909460 12.702176 9.051467 31 C 4.494980 6.773404 6.558166 11.442460 7.717279 32 H 7.039823 8.459052 7.685555 10.041052 7.979471 33 H 5.485206 7.208768 7.030512 11.452476 8.019826 34 H 2.503649 4.249301 3.238410 7.107531 3.831384 35 H 2.116673 4.255869 4.324773 9.777414 5.690272 36 H 3.480404 1.076056 2.205487 6.594698 2.930946 37 H 4.819556 2.726489 2.720138 4.572629 2.154179 38 H 6.850000 5.056391 4.635802 2.664717 3.396907 39 H 6.159559 5.870824 4.619178 2.667142 3.396641 40 H 3.755860 4.023297 2.673797 4.583906 2.142620 41 H 4.855595 7.116031 6.287209 9.838418 6.944580 42 H 7.578585 9.968318 9.584857 13.950862 10.597862 43 H 6.467108 8.670228 8.595817 13.570308 9.808509 44 H 3.050651 4.666852 4.602589 9.546734 5.747198 45 H 2.621848 3.920342 3.444848 7.860532 4.307030 46 H 2.745747 4.790406 4.148544 8.479551 5.022501 47 H 2.700176 4.528983 4.396958 9.376831 5.560221 48 H 3.427233 5.715114 5.378400 10.156580 6.479544 21 22 23 24 25 21 C 0.000000 22 C 1.381194 0.000000 23 C 2.404696 1.398172 0.000000 24 C 2.780673 2.419161 1.396987 0.000000 25 C 2.407824 2.781466 2.405197 1.382456 0.000000 26 C 8.010443 9.054313 9.017917 7.917483 6.705573 27 C 8.711337 9.629385 9.397467 8.181060 7.086249 28 C 10.088219 11.011389 10.762530 9.527840 8.452545 29 C 10.816231 11.836505 11.716787 10.542351 9.389629 30 C 10.267548 11.381440 11.422413 10.346396 9.112527 31 C 8.909747 10.042607 10.138067 9.111320 7.850433 32 H 8.859767 9.422987 9.178469 8.326484 7.691838 33 H 8.965834 10.018731 10.224583 9.407365 8.281624 34 H 5.161858 6.039021 5.864705 4.735531 3.559321 35 H 6.795794 8.059338 8.379485 7.516665 6.144858 36 H 2.916148 4.237658 5.263257 5.278202 4.283540 37 H 1.081002 2.127648 3.379902 3.861484 3.391662 38 H 2.141451 1.080256 2.149756 3.396617 3.861688 39 H 3.860971 3.396955 2.148863 1.080315 2.142152 40 H 3.384470 3.861224 3.385783 2.138434 1.079798 41 H 8.297456 9.103386 8.738239 7.465185 6.468024 42 H 11.891430 12.903195 12.758014 11.564111 10.430524 43 H 10.972634 12.136853 12.263517 11.238038 9.974268 44 H 6.687991 7.863549 8.214868 7.471953 6.225754 45 H 5.276137 6.330542 6.569929 5.821118 4.656997 46 H 6.378089 7.351713 7.219055 6.058810 4.838051 47 H 6.761588 7.902704 8.040237 7.066826 5.765418 48 H 7.788486 8.875645 8.857918 7.737291 6.466782 26 27 28 29 30 26 C 0.000000 27 C 1.390842 0.000000 28 C 2.398655 1.382612 0.000000 29 C 2.816027 2.424465 1.382412 0.000000 30 C 2.437074 2.783414 2.377692 1.387731 0.000000 31 C 1.389658 2.373258 2.711950 2.385199 1.380110 32 H 5.183490 5.182820 5.782351 6.348287 6.342697 33 H 3.340238 4.224859 4.646636 4.370499 3.508222 34 H 3.183017 3.590407 4.972396 5.854282 5.615973 35 H 2.705437 3.936473 4.874055 4.942963 4.030480 36 H 7.235961 8.264002 9.534044 9.935010 9.104286 37 H 8.304160 9.142876 10.501391 11.113243 10.441435 38 H 10.027468 10.649616 12.032218 12.824562 12.320938 39 H 8.147576 8.229599 9.529079 10.638415 10.582150 40 H 5.892489 6.152799 7.500151 8.492532 8.311995 41 H 2.140567 1.078112 2.142557 3.396468 3.861432 42 H 3.895370 3.394929 2.139103 1.079619 2.158967 43 H 3.399962 3.862728 3.372343 2.159775 1.079916 44 H 2.887012 4.182730 5.160535 5.220508 4.249729 45 H 3.444928 4.433607 5.670266 6.125476 5.453000 46 H 3.359197 3.616847 4.722811 5.487933 5.324368 47 H 3.998257 4.617604 5.529447 5.916082 5.449249 48 H 2.664535 3.043429 3.800997 4.218035 3.951754 31 32 33 34 35 31 C 0.000000 32 H 5.784923 0.000000 33 H 2.897888 4.150035 0.000000 34 H 4.418031 5.319481 5.200117 0.000000 35 H 2.795797 7.020207 4.412447 3.510863 0.000000 36 H 7.755264 9.303787 8.052679 5.284452 5.196721 37 H 9.066041 9.275584 9.017843 5.699274 6.814712 38 H 10.967953 10.217465 10.811824 7.063277 8.930248 39 H 9.418727 8.366714 9.793682 5.001702 8.048082 40 H 7.106878 7.202994 7.770210 2.753735 5.593363 41 H 3.357589 5.080153 4.917398 3.149792 4.415068 42 H 3.376613 7.039584 5.143384 6.903033 5.941012 43 H 2.128565 7.028476 3.755589 6.533559 4.520532 44 H 2.960269 5.149506 2.562770 3.526833 2.457740 45 H 4.132077 4.662043 3.720874 2.376762 3.251343 46 H 4.351172 7.430385 6.361103 2.581157 3.053565 47 H 4.501218 8.586114 6.690164 3.872756 2.513857 48 H 3.199967 7.619237 5.749625 3.675951 2.478454 36 37 38 39 40 36 H 0.000000 37 H 2.283550 0.000000 38 H 4.694995 2.453450 0.000000 39 H 6.291096 4.941749 4.287088 0.000000 40 H 4.752808 4.282704 4.941461 2.469768 0.000000 41 H 8.189367 8.841148 10.147744 7.409387 5.483258 42 H 10.990029 12.191746 13.895895 11.621826 9.514008 43 H 9.595150 11.060894 13.042055 11.528044 9.220023 44 H 5.530410 6.675711 8.660005 8.024424 5.823789 45 H 4.820570 5.442144 7.169057 6.361054 4.323290 46 H 5.807045 6.822089 8.376480 6.278615 3.953134 47 H 5.430827 6.960017 8.834571 7.472849 5.096758 48 H 6.718930 8.081145 9.867297 7.989600 5.618352 41 42 43 44 45 41 H 0.000000 42 H 4.275929 0.000000 43 H 4.940800 2.519934 0.000000 44 H 4.640669 6.229935 4.702391 0.000000 45 H 4.474392 7.182396 6.118840 1.768791 0.000000 46 H 3.382041 6.440511 6.187225 4.648653 4.319711 47 H 4.731611 6.820511 6.074854 4.775409 4.899777 48 H 3.324441 5.108106 4.707145 4.427838 4.770880 46 47 48 46 H 0.000000 47 H 1.770494 0.000000 48 H 1.767592 1.767883 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393426 0.0703518 0.0656439 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.7057229595 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.6659004050 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65150.chk" B after Tr= 0.000020 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= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 1305 831. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3094 1577. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54787844 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 -0.000000313 0.000000530 -0.000000587 2 9 0.000000956 0.000001069 0.000000262 3 9 0.000000951 0.000000784 0.000000502 4 8 0.000000070 0.000000067 0.000000051 5 7 0.000000879 -0.000000297 0.000000790 6 7 0.000000486 -0.000000411 0.000000875 7 7 0.000001354 -0.000000132 0.000001368 8 7 -0.000000402 -0.000000037 -0.000000412 9 7 -0.000002153 -0.000002300 -0.000000568 10 6 0.000000951 -0.000000541 0.000001135 11 6 0.000001209 0.000000175 0.000000927 12 6 0.000000498 0.000000257 0.000000390 13 6 0.000000377 0.000000138 0.000000114 14 6 0.000000078 0.000000663 -0.000000262 15 6 -0.000000073 0.000000803 -0.000000623 16 6 -0.000000197 0.000000351 -0.000000336 17 6 -0.000000728 0.000000027 -0.000000665 18 6 -0.000000715 -0.000000177 -0.000000594 19 6 -0.000001780 -0.000001892 -0.000000435 20 6 -0.000001008 -0.000000675 -0.000000521 21 6 -0.000001258 -0.000000935 -0.000000499 22 6 -0.000001594 -0.000001312 -0.000000558 23 6 -0.000001582 -0.000001552 -0.000000563 24 6 -0.000001302 -0.000001282 -0.000000456 25 6 -0.000001063 -0.000000811 -0.000000525 26 6 0.000000631 0.000000668 0.000000273 27 6 0.000000703 0.000000582 0.000000249 28 6 0.000001113 0.000000792 0.000000347 29 6 0.000001259 0.000001191 0.000000497 30 6 0.000001303 0.000001277 0.000000357 31 6 0.000001005 0.000000977 0.000000298 32 1 0.000000969 -0.000000829 0.000001395 33 1 0.000001228 0.000000400 0.000000911 34 1 -0.000000138 -0.000000156 -0.000000010 35 1 0.000000318 0.000000915 -0.000000275 36 1 -0.000000875 -0.000000013 -0.000000776 37 1 -0.000001191 -0.000000816 -0.000000610 38 1 -0.000001702 -0.000001524 -0.000000617 39 1 -0.000001396 -0.000001398 -0.000000443 40 1 -0.000000899 -0.000000660 -0.000000414 41 1 0.000000462 0.000000282 0.000000236 42 1 0.000001537 0.000001386 0.000000558 43 1 0.000001528 0.000001514 0.000000454 44 1 0.000000588 0.000000375 0.000000345 45 1 0.000000214 -0.000000147 0.000000289 46 1 -0.000000232 0.000000576 -0.000000562 47 1 -0.000000209 0.000001027 -0.000000830 48 1 0.000000146 0.000001070 -0.000000484 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002300 RMS 0.000000860 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 0.000000032 Search for a local minimum. Step number 172 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 172 DE= 4.32D-11 DEPred=-1.36D-11 R=-3.18D+00 Trust test=-3.18D+00 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 ITU= -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 0 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 0 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00173 0.00196 0.00310 0.00371 0.00691 Eigenvalues --- 0.00860 0.01142 0.01376 0.01700 0.01776 Eigenvalues --- 0.01839 0.01878 0.01945 0.02113 0.02127 Eigenvalues --- 0.02183 0.02194 0.02222 0.02231 0.02237 Eigenvalues --- 0.02247 0.02257 0.02267 0.02281 0.02296 Eigenvalues --- 0.02310 0.02319 0.02320 0.02335 0.02404 Eigenvalues --- 0.02503 0.02589 0.02658 0.03770 0.04565 Eigenvalues --- 0.04861 0.05001 0.05392 0.05463 0.05590 Eigenvalues --- 0.05706 0.06019 0.06601 0.06758 0.07133 Eigenvalues --- 0.07617 0.08081 0.08322 0.09526 0.12798 Eigenvalues --- 0.15292 0.15551 0.15887 0.15922 0.15996 Eigenvalues --- 0.16001 0.16001 0.16003 0.16006 0.16021 Eigenvalues --- 0.16031 0.16130 0.16233 0.16700 0.17182 Eigenvalues --- 0.19021 0.19625 0.20968 0.22059 0.22245 Eigenvalues --- 0.22712 0.23006 0.23139 0.23777 0.24111 Eigenvalues --- 0.24488 0.24647 0.24897 0.25001 0.25008 Eigenvalues --- 0.25607 0.25786 0.26023 0.26425 0.27438 Eigenvalues --- 0.29720 0.29863 0.30634 0.30965 0.32535 Eigenvalues --- 0.33769 0.34294 0.34803 0.34988 0.35047 Eigenvalues --- 0.35136 0.35329 0.35526 0.35894 0.35955 Eigenvalues --- 0.35992 0.36022 0.36034 0.36084 0.36179 Eigenvalues --- 0.36504 0.36575 0.36637 0.37341 0.38356 Eigenvalues --- 0.39233 0.41306 0.41933 0.42929 0.43212 Eigenvalues --- 0.43499 0.44250 0.46140 0.46472 0.47200 Eigenvalues --- 0.47266 0.47540 0.48007 0.48353 0.48635 Eigenvalues --- 0.48856 0.50051 0.51082 0.52332 0.52822 Eigenvalues --- 0.53079 0.53695 0.54955 0.56202 0.60955 Eigenvalues --- 0.64658 0.68365 1.29424 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 172 171 170 169 168 167 166 165 164 163 RFO step: Lambda=-2.09489350D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72891031D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004298 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27545 -0.00000 0.00000 -0.00000 -0.00000 3.27545 R2 3.23734 -0.00000 0.00000 -0.00000 -0.00000 3.23734 R3 2.56532 0.00000 0.00000 0.00000 0.00000 2.56532 R4 2.53478 -0.00000 0.00000 -0.00000 -0.00000 2.53478 R5 2.65006 -0.00000 0.00000 -0.00000 -0.00000 2.65006 R6 1.83392 0.00000 0.00000 0.00000 0.00000 1.83392 R7 2.54775 -0.00000 0.00000 -0.00000 -0.00000 2.54774 R8 2.54093 0.00000 0.00000 0.00000 0.00000 2.54093 R9 2.72097 -0.00000 0.00000 -0.00000 -0.00000 2.72097 R10 2.49165 0.00000 0.00000 0.00000 0.00000 2.49165 R11 2.56303 -0.00000 0.00000 -0.00000 -0.00000 2.56303 R12 2.48691 0.00000 0.00000 -0.00000 -0.00000 2.48691 R13 2.45779 0.00000 0.00000 -0.00000 -0.00000 2.45779 R14 2.60049 -0.00000 0.00000 0.00000 0.00000 2.60049 R15 2.18994 -0.00000 0.00000 0.00000 0.00000 2.18994 R16 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R17 2.03596 0.00000 0.00000 0.00000 0.00000 2.03596 R18 2.92436 0.00000 0.00000 0.00000 0.00000 2.92436 R19 2.05397 0.00000 0.00000 -0.00000 -0.00000 2.05397 R20 2.05527 0.00000 0.00000 -0.00000 -0.00000 2.05527 R21 2.95011 -0.00000 0.00000 -0.00000 -0.00000 2.95011 R22 2.86655 0.00000 0.00000 0.00000 0.00000 2.86655 R23 2.88940 0.00000 0.00000 0.00000 0.00000 2.88940 R24 2.83308 -0.00000 0.00000 0.00000 0.00000 2.83308 R25 2.06002 0.00000 0.00000 0.00000 0.00000 2.06002 R26 2.05621 0.00000 0.00000 0.00000 0.00000 2.05621 R27 2.05719 -0.00000 0.00000 -0.00000 -0.00000 2.05719 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58350 0.00000 0.00000 0.00000 0.00000 2.58350 R30 2.03345 -0.00000 0.00000 -0.00000 -0.00000 2.03345 R31 2.77062 0.00000 0.00000 0.00000 0.00000 2.77062 R32 2.69818 0.00000 0.00000 0.00000 0.00000 2.69818 R33 2.64210 0.00000 0.00000 0.00000 0.00000 2.64210 R34 2.64100 0.00000 0.00000 0.00000 0.00000 2.64100 R35 2.61008 -0.00000 0.00000 -0.00000 -0.00000 2.61008 R36 2.04280 -0.00000 0.00000 -0.00000 -0.00000 2.04280 R37 2.64216 0.00000 0.00000 0.00000 0.00000 2.64216 R38 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R39 2.63992 0.00000 0.00000 -0.00000 -0.00000 2.63992 R40 2.61246 0.00000 0.00000 0.00000 0.00000 2.61246 R41 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R42 2.04052 -0.00000 0.00000 -0.00000 -0.00000 2.04052 R43 2.62831 0.00000 0.00000 0.00000 0.00000 2.62831 R44 2.62607 0.00000 0.00000 -0.00000 -0.00000 2.62607 R45 2.61276 -0.00000 0.00000 -0.00000 -0.00000 2.61276 R46 2.03734 0.00000 0.00000 0.00000 0.00000 2.03734 R47 2.61238 0.00000 0.00000 0.00000 0.00000 2.61238 R48 2.62243 -0.00000 0.00000 -0.00000 -0.00000 2.62243 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60803 0.00000 0.00000 0.00000 0.00000 2.60803 R51 2.04075 -0.00000 0.00000 -0.00000 -0.00000 2.04074 A1 1.56128 -0.00000 0.00000 -0.00000 -0.00000 1.56128 A2 1.86094 0.00000 0.00000 -0.00000 -0.00000 1.86094 A3 1.91584 -0.00000 0.00000 -0.00000 -0.00000 1.91584 A4 2.12337 0.00000 0.00000 0.00000 0.00000 2.12337 A5 2.24138 0.00000 0.00000 -0.00000 -0.00000 2.24138 A6 1.78269 0.00000 0.00000 0.00000 0.00000 1.78269 A7 1.78443 -0.00000 0.00000 -0.00000 -0.00000 1.78443 A8 1.95915 -0.00000 0.00000 0.00000 0.00000 1.95915 A9 2.01394 0.00000 0.00000 0.00000 0.00000 2.01394 A10 2.12032 -0.00000 0.00000 0.00000 0.00000 2.12032 A11 2.14890 -0.00000 0.00000 -0.00000 -0.00000 2.14890 A12 1.92785 0.00000 0.00000 -0.00000 -0.00000 1.92785 A13 2.13772 -0.00000 0.00000 -0.00000 -0.00000 2.13772 A14 2.21756 0.00000 0.00000 0.00000 0.00000 2.21756 A15 1.97336 -0.00000 0.00000 -0.00000 -0.00000 1.97336 A16 1.88252 0.00000 0.00000 0.00000 0.00000 1.88252 A17 1.88178 0.00000 0.00000 0.00000 0.00000 1.88178 A18 1.92858 0.00000 0.00000 0.00000 0.00000 1.92858 A19 1.89594 0.00000 0.00000 0.00000 0.00000 1.89594 A20 1.90001 -0.00000 0.00000 -0.00000 -0.00000 1.90001 A21 1.91750 -0.00000 0.00000 0.00000 0.00000 1.91750 A22 1.92777 -0.00000 0.00000 0.00000 0.00000 1.92777 A23 1.86460 0.00000 0.00000 -0.00000 -0.00000 1.86460 A24 1.90196 0.00000 0.00000 0.00000 0.00000 1.90197 A25 1.93874 -0.00000 0.00000 -0.00000 -0.00000 1.93874 A26 1.91326 -0.00000 0.00000 -0.00000 -0.00000 1.91326 A27 1.93988 -0.00000 0.00000 0.00000 0.00000 1.93988 A28 1.91813 0.00000 0.00000 0.00000 0.00000 1.91813 A29 1.87935 0.00000 0.00000 -0.00000 -0.00000 1.87935 A30 1.91655 0.00000 0.00000 -0.00000 -0.00000 1.91655 A31 1.91307 -0.00000 0.00000 -0.00000 -0.00000 1.91307 A32 1.89601 -0.00000 0.00000 -0.00000 -0.00000 1.89601 A33 1.91589 -0.00000 0.00000 -0.00000 -0.00000 1.91589 A34 1.92905 0.00000 0.00000 0.00000 0.00000 1.92905 A35 1.92775 -0.00000 0.00000 -0.00000 -0.00000 1.92775 A36 1.89987 0.00000 0.00000 0.00000 0.00000 1.89987 A37 1.89542 0.00000 0.00000 0.00000 0.00000 1.89543 A38 1.89522 0.00000 0.00000 -0.00000 -0.00000 1.89522 A39 1.98525 0.00000 0.00000 -0.00000 -0.00000 1.98525 A40 2.14614 -0.00000 0.00000 -0.00000 -0.00000 2.14614 A41 2.15178 -0.00000 0.00000 0.00000 0.00000 2.15178 A42 1.92914 0.00000 0.00000 0.00000 0.00000 1.92914 A43 2.10859 -0.00000 0.00000 -0.00000 -0.00000 2.10859 A44 2.24521 0.00000 0.00000 0.00000 0.00000 2.24521 A45 1.98991 -0.00000 0.00000 -0.00000 -0.00000 1.98990 A46 2.08527 -0.00000 0.00000 -0.00000 -0.00000 2.08527 A47 2.20796 0.00000 0.00000 0.00000 0.00000 2.20796 A48 2.11620 0.00000 0.00000 0.00000 0.00000 2.11620 A49 2.09149 -0.00000 0.00000 0.00000 0.00000 2.09149 A50 2.07549 -0.00000 0.00000 -0.00000 -0.00000 2.07549 A51 2.10840 0.00000 0.00000 0.00000 0.00000 2.10841 A52 2.09659 0.00000 0.00000 0.00000 0.00000 2.09659 A53 2.07806 -0.00000 0.00000 -0.00000 -0.00000 2.07805 A54 2.09106 0.00000 0.00000 0.00000 0.00000 2.09106 A55 2.10181 -0.00000 0.00000 -0.00000 -0.00000 2.10181 A56 2.09028 -0.00000 0.00000 -0.00000 -0.00000 2.09028 A57 2.09400 -0.00000 0.00000 -0.00000 -0.00000 2.09400 A58 2.09695 0.00000 0.00000 0.00000 0.00000 2.09695 A59 2.09223 0.00000 0.00000 -0.00000 -0.00000 2.09222 A60 2.09169 -0.00000 0.00000 0.00000 0.00000 2.09169 A61 2.09049 0.00000 0.00000 0.00000 0.00000 2.09049 A62 2.10100 -0.00000 0.00000 -0.00000 -0.00000 2.10100 A63 2.10747 0.00000 0.00000 0.00000 0.00000 2.10747 A64 2.08015 0.00000 0.00000 0.00000 0.00000 2.08015 A65 2.09555 -0.00000 0.00000 -0.00000 -0.00000 2.09555 A66 2.10181 -0.00000 0.00000 -0.00000 -0.00000 2.10180 A67 2.13590 0.00000 0.00000 0.00000 0.00000 2.13590 A68 2.04547 -0.00000 0.00000 -0.00000 -0.00000 2.04547 A69 2.08975 0.00000 0.00000 0.00000 0.00000 2.08975 A70 2.08893 -0.00000 0.00000 -0.00000 -0.00000 2.08893 A71 2.10449 -0.00000 0.00000 -0.00000 -0.00000 2.10449 A72 2.07042 0.00000 0.00000 0.00000 0.00000 2.07042 A73 2.07429 0.00000 0.00000 0.00000 0.00000 2.07429 A74 2.13847 -0.00000 0.00000 -0.00000 -0.00000 2.13847 A75 2.06400 0.00000 0.00000 0.00000 0.00000 2.06400 A76 2.09697 -0.00000 0.00000 -0.00000 -0.00000 2.09697 A77 2.12219 -0.00000 0.00000 -0.00000 -0.00000 2.12219 A78 2.07743 0.00000 0.00000 -0.00000 -0.00000 2.07743 A79 2.12314 -0.00000 0.00000 -0.00000 -0.00000 2.12314 A80 2.08261 0.00000 0.00000 0.00000 0.00000 2.08261 A81 2.07537 0.00000 0.00000 0.00000 0.00000 2.07537 A82 2.05636 -0.00000 0.00000 -0.00000 -0.00000 2.05636 A83 2.15123 -0.00000 0.00000 0.00000 0.00000 2.15123 A84 3.14006 0.00000 0.00000 0.00000 0.00000 3.14006 A85 3.14321 0.00000 0.00000 0.00000 0.00000 3.14322 D1 -0.00011 -0.00000 0.00000 -0.00000 -0.00000 -0.00011 D2 3.13486 -0.00000 0.00000 -0.00001 -0.00001 3.13485 D3 0.00582 0.00000 0.00000 0.00000 0.00000 0.00582 D4 -3.11403 0.00000 0.00000 -0.00001 -0.00001 -3.11403 D5 1.19292 0.00000 0.00000 -0.00000 -0.00000 1.19292 D6 -0.90578 -0.00000 0.00000 -0.00001 -0.00001 -0.90579 D7 -2.98556 -0.00000 0.00000 -0.00001 -0.00001 -2.98557 D8 0.00637 -0.00000 0.00000 -0.00000 -0.00000 0.00637 D9 3.07665 -0.00000 0.00000 0.00000 0.00000 3.07666 D10 -0.00848 -0.00000 0.00000 0.00000 0.00000 -0.00848 D11 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0.00000 0.00000 0.00000 -0.00302 D121 3.11986 0.00000 0.00000 0.00000 0.00000 3.11986 D122 0.00151 0.00000 0.00000 0.00000 0.00000 0.00151 D123 -0.01739 0.00000 0.00000 0.00000 0.00000 -0.01739 D124 -3.13574 -0.00000 0.00000 -0.00000 -0.00000 -3.13574 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000271 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-1.624701D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901159 8.086272 6.690732 2 9 0 -1.728363 11.014391 3.034133 3 9 0 2.309221 9.219930 -0.088462 4 8 0 1.183019 8.321552 4.465787 5 7 0 1.082116 11.276527 4.991510 6 7 0 2.353313 11.065652 5.388064 7 7 0 2.189132 12.999826 4.228906 8 7 0 -0.473193 7.322545 6.508633 9 7 0 3.562769 4.013018 12.045130 10 6 0 2.973064 12.125771 4.907891 11 6 0 1.006483 12.426890 4.299480 12 6 0 0.044195 10.308587 5.234527 13 6 0 0.064048 9.132850 4.228538 14 6 0 -1.251573 8.307424 4.386446 15 6 0 -1.243551 7.077588 3.477986 16 6 0 -1.419513 7.883125 5.814512 17 6 0 -2.169798 7.365884 8.062210 18 6 0 -0.873574 7.026028 7.791395 19 6 0 2.812870 4.525993 11.325769 20 6 0 0.072003 6.389153 8.713282 21 6 0 -0.186753 6.321712 10.085610 22 6 0 0.705703 5.710452 10.944434 23 6 0 1.886744 5.156837 10.440909 24 6 0 2.159084 5.225062 9.072426 25 6 0 1.257301 5.835981 8.221103 26 6 0 0.181198 9.636754 2.802572 27 6 0 1.215623 9.197565 1.983108 28 6 0 1.303575 9.659251 0.682829 29 6 0 0.394436 10.553034 0.148337 30 6 0 -0.638783 11.002667 0.958326 31 6 0 -0.723224 10.538860 2.255422 32 1 0 4.028640 12.277092 5.059651 33 1 0 0.081399 12.794391 3.887268 34 1 0 1.035044 7.887695 5.321170 35 1 0 -2.084297 8.956785 4.115801 36 1 0 -2.728258 7.215757 8.969669 37 1 0 -1.085766 6.764768 10.490632 38 1 0 0.501012 5.664357 12.004118 39 1 0 3.072646 4.797762 8.685257 40 1 0 1.460763 5.884269 7.161748 41 1 0 1.945478 8.504555 2.369597 42 1 0 0.500676 10.889583 -0.871969 43 1 0 -1.373824 11.707997 0.599938 44 1 0 -0.910510 10.826678 5.195705 45 1 0 0.187963 9.910932 6.236566 46 1 0 -0.383997 6.452765 3.711911 47 1 0 -2.151532 6.493606 3.618081 48 1 0 -1.181209 7.376839 2.433268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829083 0.000000 3 F 8.625004 5.410432 0.000000 4 O 4.656849 4.216297 4.776672 0.000000 5 N 5.378806 3.434942 5.616181 3.003072 0.000000 6 N 6.179249 4.712080 5.779357 3.122541 1.348208 7 N 7.490972 4.551505 5.739486 4.791098 2.185591 8 N 2.551755 5.222770 7.406993 2.813232 4.511609 9 N 9.329702 12.578289 13.263007 9.037318 10.424287 10 C 7.348644 5.181655 5.817916 4.227505 2.074583 11 C 6.311000 3.328009 5.588896 4.112496 1.344605 12 C 3.966652 2.912362 5.886402 2.415821 1.439876 13 C 3.993767 2.859989 4.866710 1.402351 2.492777 14 C 2.842494 3.063291 5.791090 2.435926 3.824628 15 C 3.753244 3.991299 5.470957 2.900248 5.032948 16 C 1.733293 4.198896 7.108840 2.963857 4.295423 17 C 1.713126 6.228003 9.483277 5.008886 5.941150 18 C 2.539031 6.266518 8.776989 4.119178 5.452598 19 C 8.173694 11.466182 12.351979 8.007624 9.417434 20 C 3.976255 7.542338 9.512577 4.796846 6.225619 21 C 4.691147 8.609362 10.869282 6.120298 7.218731 22 C 6.062009 9.830020 11.688135 7.001324 8.158442 23 C 6.750514 10.111393 11.294019 6.797995 8.233710 24 C 6.282121 9.224400 9.995167 5.635785 7.377938 25 C 4.969772 7.914213 9.033632 4.503996 6.329336 26 C 5.198336 2.365994 3.613904 2.345140 2.879575 27 C 6.351739 3.615600 2.342618 2.632899 3.659288 28 C 7.499930 4.069114 1.341349 4.014318 4.607533 29 C 7.729735 3.612056 2.345132 4.923592 4.944964 30 C 6.817931 2.344418 3.600646 4.775942 4.393525 31 C 5.516390 1.357507 4.053282 3.665506 3.359997 32 H 8.261084 6.232192 6.229422 4.908821 3.112520 33 H 6.238706 2.677961 5.791925 4.642687 2.127133 34 H 4.172388 4.758486 5.715111 0.970468 3.405154 35 H 2.838190 2.351689 6.086713 3.346844 4.021721 36 H 2.445658 7.117583 10.556639 6.066780 6.843577 37 H 4.413759 8.606486 11.378532 6.623422 7.436130 38 H 6.758144 10.679588 12.733507 8.021986 9.000600 39 H 7.104841 9.676330 9.854771 5.813064 7.718832 40 H 4.908873 7.316138 8.025711 3.644954 5.824924 41 H 6.506693 4.498666 2.585754 2.238045 3.911988 42 H 8.753599 4.499093 2.583111 5.962552 5.904929 43 H 7.248960 2.555797 4.497688 5.740231 5.050120 44 H 3.702380 2.318731 6.393022 3.345340 2.052953 45 H 3.616397 3.891722 6.706951 2.579132 2.052930 46 H 4.228217 4.803658 5.417883 2.552692 5.201494 47 H 3.541145 4.577943 6.408558 3.896052 5.934569 48 H 4.646237 3.727225 4.683931 3.257790 5.184092 6 7 8 9 10 6 N 0.000000 7 N 2.260892 0.000000 8 N 4.822412 6.672079 0.000000 9 N 9.773379 11.989284 7.608861 0.000000 10 C 1.318526 1.356297 6.124544 10.821492 0.000000 11 C 2.202711 1.316014 5.755357 11.718487 2.080451 12 C 2.434902 3.585358 3.287474 9.919621 3.462243 13 C 3.212625 4.412424 2.960518 9.977617 4.228649 14 C 4.648254 5.820817 2.465671 10.013753 5.718325 15 C 5.700042 6.886225 3.136602 10.290202 6.731168 16 C 4.954245 6.458877 1.300604 8.866874 6.173876 17 C 6.426341 8.089239 2.300858 7.743881 7.684743 18 C 5.701522 7.599853 1.376120 6.844971 7.008466 19 C 8.845036 11.070698 6.467126 1.158867 9.948439 20 C 6.175037 8.263949 2.455389 5.378911 7.470337 21 C 7.143097 9.194728 3.725383 4.819617 8.395256 22 C 7.890882 10.021669 4.864666 3.500806 9.095993 23 C 7.788647 10.009640 5.071725 2.586678 8.964397 24 C 6.908309 9.160106 4.231000 3.503763 8.100969 25 C 6.047876 8.253884 2.852550 4.823024 7.313184 26 C 3.666688 4.168510 4.417994 11.335180 4.292096 27 C 4.046951 4.522004 5.181522 11.559970 4.496370 28 C 5.021867 4.951597 6.523579 12.887428 5.169339 29 C 5.617359 5.085152 7.186251 13.940726 5.637036 30 C 5.345950 4.762608 6.661578 13.763192 5.468625 31 C 4.422221 4.293345 5.338258 12.521770 4.818343 32 H 2.093362 2.143891 6.849349 10.830922 1.077111 33 H 3.225294 2.145101 6.092637 12.481313 3.138543 34 H 3.441179 5.353395 2.001060 8.161749 4.678462 35 H 5.075269 5.883976 3.315424 10.918079 6.020530 36 H 7.312451 8.950475 3.339673 7.700196 8.550517 37 H 7.507401 9.423912 4.067270 5.621163 8.739648 38 H 8.739403 10.821865 5.822287 3.478931 9.910466 39 H 7.118662 9.376220 4.866744 3.484938 8.244884 40 H 5.548812 7.730668 2.497075 5.636261 6.806120 41 H 3.979534 4.870715 4.937482 10.789137 4.540053 42 H 6.530795 5.772602 8.255027 14.950419 6.406844 43 H 6.101665 5.247179 7.413232 14.648382 6.134202 44 H 3.278208 3.907051 3.767489 10.646633 4.105195 45 H 2.596550 4.192450 2.685311 8.939470 3.798378 46 H 5.619704 7.053529 2.930209 9.537918 6.699494 47 H 6.658083 7.845085 3.443726 10.479585 7.723106 48 H 5.901780 6.797168 4.136766 11.234256 6.777470 11 12 13 14 15 11 C 0.000000 12 C 2.507493 0.000000 13 C 3.426940 1.547503 0.000000 14 C 4.698552 2.530397 1.561129 0.000000 15 C 5.861104 3.896547 2.548969 1.529006 0.000000 16 C 5.369039 2.891659 2.505610 1.499202 2.477742 17 C 7.061209 4.642958 4.775906 3.903956 4.685740 18 C 6.700552 4.260877 4.244030 3.657668 4.329554 19 C 10.726414 8.843483 8.896620 8.886682 9.195264 20 C 7.537185 5.240656 5.257458 4.914582 5.441778 21 C 8.495664 6.283432 6.501592 6.128406 6.734156 22 C 9.452852 7.360943 7.564905 7.320000 7.836868 23 C 9.557494 7.552611 7.597662 7.512107 7.872124 24 C 8.716412 6.711517 6.566828 6.564445 6.804964 25 C 7.673468 5.513209 5.313546 5.206445 5.503908 26 C 3.272108 2.526763 1.516911 2.515673 3.005898 27 C 3.979681 3.630198 2.524335 3.557449 3.574423 28 C 4.563799 4.767141 3.792832 4.698191 4.578836 29 C 4.595425 5.104092 4.332911 5.070867 5.084122 30 C 3.987308 4.385669 3.832032 4.403618 4.703262 31 C 3.276389 3.084967 2.547518 3.130451 3.707534 32 H 3.119892 4.447628 5.127865 6.640190 7.571823 33 H 1.077384 2.827669 3.677452 4.707321 5.882588 34 H 4.652844 2.617252 1.920180 2.505694 3.040657 35 H 4.650623 2.758513 2.158494 1.090114 2.155236 36 H 7.931889 5.585998 5.826709 4.937435 5.690520 37 H 8.646820 6.439108 6.792916 6.298283 7.021393 38 H 10.263956 8.222221 8.525317 8.251441 8.816782 39 H 9.039229 7.172743 6.907025 7.035366 7.137425 40 H 7.155755 5.029457 4.594324 4.575013 4.723073 41 H 4.471116 3.882941 2.718491 3.785192 3.665333 42 H 5.418768 6.151035 5.412202 6.114643 6.041171 43 H 4.457498 5.044655 4.676066 5.090824 5.453515 44 H 2.653066 1.086915 2.180420 2.667933 4.137288 45 H 3.279073 1.087603 2.157068 2.840149 4.205571 46 H 6.161886 4.167622 2.765954 2.155793 1.088097 47 H 6.755829 4.689157 3.499580 2.165697 1.088619 48 H 5.811348 4.236014 2.803075 2.164681 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.425409 0.000000 18 C 2.222775 1.367128 0.000000 19 C 7.717341 6.598695 5.686110 0.000000 20 C 3.586005 2.530527 1.466151 4.220049 0.000000 21 C 4.711685 3.019422 2.496238 3.709493 1.398137 22 C 5.962646 4.395017 3.763842 2.447144 2.416661 23 C 6.306150 5.195540 4.258304 1.427813 2.792237 24 C 5.521381 4.933850 3.752537 2.448202 2.416610 25 C 4.140991 3.756442 2.478203 3.711444 1.397559 26 C 3.835267 6.192561 5.728594 10.280586 6.745022 27 C 4.832324 7.195249 6.543433 10.566935 7.381753 28 C 6.074867 8.472256 7.887050 11.912199 8.757767 29 C 6.521072 8.908570 8.512577 12.927067 9.528911 30 C 5.824399 8.126214 7.909464 12.702169 9.051467 31 C 4.494983 6.773414 6.558170 11.442453 7.717279 32 H 7.039825 8.459075 7.685558 10.041010 7.979462 33 H 5.485212 7.208794 7.030519 11.452452 8.019824 34 H 2.503649 4.249306 3.238411 7.107525 3.831383 35 H 2.116673 4.255869 4.324773 9.777413 5.690271 36 H 3.480403 1.076056 2.205488 6.594705 2.930950 37 H 4.819565 2.726481 2.720140 4.572628 2.154180 38 H 6.850005 5.056388 4.635803 2.664717 3.396908 39 H 6.159555 5.870831 4.619178 2.667142 3.396641 40 H 3.755856 4.023306 2.673798 4.583905 2.142620 41 H 4.855592 7.116032 6.287208 9.838412 6.944578 42 H 7.578586 9.968322 9.584859 13.950855 10.597862 43 H 6.467111 8.670238 8.595822 13.570301 9.808510 44 H 3.050658 4.666878 4.602599 9.546720 5.747199 45 H 2.621852 3.920367 3.444855 7.860515 4.307029 46 H 2.745752 4.790405 4.148555 8.479579 5.022519 47 H 2.700171 4.528960 4.396953 9.376846 5.560223 48 H 3.427233 5.715104 5.378404 10.156602 6.479555 21 22 23 24 25 21 C 0.000000 22 C 1.381194 0.000000 23 C 2.404696 1.398172 0.000000 24 C 2.780672 2.419160 1.396987 0.000000 25 C 2.407823 2.781465 2.405197 1.382456 0.000000 26 C 8.010464 9.054328 9.017912 7.917457 6.705546 27 C 8.711356 9.629400 9.397462 8.181035 7.086224 28 C 10.088238 11.011403 10.762525 9.527815 8.452521 29 C 10.816250 11.836520 11.716782 10.542326 9.389605 30 C 10.267569 11.381455 11.422408 10.346371 9.112503 31 C 8.909769 10.042623 10.138062 9.111295 7.850408 32 H 8.859817 9.423022 9.178436 8.326388 7.691749 33 H 8.965876 10.018759 10.224565 9.407305 8.281566 34 H 5.161878 6.039036 5.864700 4.735504 3.559289 35 H 6.795800 8.059343 8.379485 7.516659 6.144851 36 H 2.916142 4.237656 5.263264 5.278214 4.283551 37 H 1.081002 2.127646 3.379901 3.861484 3.391662 38 H 2.141451 1.080256 2.149756 3.396617 3.861687 39 H 3.860971 3.396955 2.148863 1.080315 2.142152 40 H 3.384470 3.861223 3.385782 2.138434 1.079797 41 H 8.297474 9.103399 8.738235 7.465160 6.467998 42 H 11.891449 12.903210 12.758009 11.564087 10.430501 43 H 10.972656 12.136869 12.263512 11.238013 9.974245 44 H 6.688027 7.863574 8.214858 7.471912 6.225712 45 H 5.276178 6.330569 6.569915 5.821065 4.656941 46 H 6.378097 7.351726 7.219081 6.058848 4.838089 47 H 6.761570 7.902693 8.040249 7.066858 5.765451 48 H 7.788489 8.875654 8.857938 7.737320 6.466808 26 27 28 29 30 26 C 0.000000 27 C 1.390843 0.000000 28 C 2.398656 1.382612 0.000000 29 C 2.816027 2.424465 1.382412 0.000000 30 C 2.437074 2.783414 2.377692 1.387731 0.000000 31 C 1.389658 2.373258 2.711950 2.385199 1.380110 32 H 5.183493 5.182824 5.782356 6.348292 6.342701 33 H 3.340239 4.224861 4.646638 4.370501 3.508224 34 H 3.183016 3.590408 4.972397 5.854282 5.615973 35 H 2.705438 3.936474 4.874057 4.942966 4.030483 36 H 7.235968 8.264005 9.534047 9.935016 9.104296 37 H 8.304202 9.142913 10.501428 11.113282 10.441477 38 H 10.027495 10.649642 12.032243 12.824589 12.320966 39 H 8.147533 8.229556 9.529037 10.638372 10.582108 40 H 5.892439 6.152750 7.500105 8.492488 8.311951 41 H 2.140567 1.078112 2.142557 3.396468 3.861432 42 H 3.895370 3.394929 2.139103 1.079619 2.158967 43 H 3.399962 3.862727 3.372343 2.159775 1.079916 44 H 2.887011 4.182730 5.160534 5.220507 4.249728 45 H 3.444928 4.433608 5.670267 6.125476 5.452999 46 H 3.359185 3.616831 4.722794 5.487916 5.324354 47 H 3.998257 4.617603 5.529446 5.916083 5.449251 48 H 2.664537 3.043434 3.800999 4.218031 3.951748 31 32 33 34 35 31 C 0.000000 32 H 5.784925 0.000000 33 H 2.897889 4.150035 0.000000 34 H 4.418031 5.319475 5.200114 0.000000 35 H 2.795799 7.020206 4.412447 3.510863 0.000000 36 H 7.755274 9.303817 8.052709 5.284457 5.196719 37 H 9.066085 9.275690 9.017929 5.699311 6.814725 38 H 10.967981 10.217536 10.811879 7.063301 8.930255 39 H 9.418684 8.366560 9.793586 5.001658 8.048072 40 H 7.106831 7.202846 7.770112 2.753666 5.593352 41 H 3.357589 5.080157 4.917399 3.149792 4.415068 42 H 3.376613 7.039590 5.143387 6.903033 5.941015 43 H 2.128566 7.028480 3.755591 6.533559 4.520535 44 H 2.960267 5.149506 2.562769 3.526832 2.457737 45 H 4.132077 4.662043 3.720873 2.376759 3.251339 46 H 4.351161 7.430380 6.361098 2.581166 3.053565 47 H 4.501220 8.586114 6.690167 3.872759 2.513860 48 H 3.199962 7.619245 5.749623 3.675967 2.478450 36 37 38 39 40 36 H 0.000000 37 H 2.283528 0.000000 38 H 4.694988 2.453448 0.000000 39 H 6.291111 4.941749 4.287088 0.000000 40 H 4.752824 4.282705 4.941461 2.469766 0.000000 41 H 8.189368 8.841183 10.147768 7.409344 5.483206 42 H 10.990035 12.191785 13.895921 11.621785 9.513966 43 H 9.595161 11.060937 13.042083 11.528002 9.219980 44 H 5.530439 6.675783 8.660048 8.024358 5.823715 45 H 4.820598 5.442225 7.169105 6.360974 4.323192 46 H 5.807042 6.822089 8.376487 6.278662 3.953189 47 H 5.430801 6.959981 8.834549 7.472897 5.096816 48 H 6.718917 8.081142 9.867301 7.989636 5.618389 41 42 43 44 45 41 H 0.000000 42 H 4.275929 0.000000 43 H 4.940800 2.519933 0.000000 44 H 4.640669 6.229934 4.702389 0.000000 45 H 4.474394 7.182396 6.118840 1.768791 0.000000 46 H 3.382026 6.440494 6.187212 4.648653 4.319715 47 H 4.731608 6.820512 6.074858 4.775411 4.899777 48 H 3.324450 5.108102 4.707137 4.427836 4.770884 46 47 48 46 H 0.000000 47 H 1.770494 0.000000 48 H 1.767593 1.767883 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393421 0.0703520 0.0656438 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.7055359791 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.6657134317 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65150.chk" B after Tr= -0.000022 -0.000015 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= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2618 1695. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 1366 9. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54787844 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 -0.000000310 0.000000536 -0.000000621 2 9 0.000001000 0.000001055 0.000000243 3 9 0.000001067 0.000000742 0.000000408 4 8 0.000000118 -0.000000028 0.000000104 5 7 0.000000664 0.000000182 0.000000637 6 7 0.000000802 -0.000000569 0.000000892 7 7 0.000001164 -0.000000214 0.000001166 8 7 -0.000000539 -0.000000060 -0.000000273 9 7 -0.000002059 -0.000002269 -0.000000485 10 6 0.000001005 -0.000000566 0.000001337 11 6 0.000001040 0.000000044 0.000001034 12 6 0.000000416 -0.000000031 0.000000347 13 6 0.000000314 0.000000554 0.000000078 14 6 0.000000148 0.000000583 -0.000000306 15 6 -0.000000023 0.000000858 -0.000000519 16 6 -0.000000218 0.000000362 -0.000000459 17 6 -0.000000513 0.000000012 -0.000000646 18 6 -0.000000701 -0.000000289 -0.000000445 19 6 -0.000001923 -0.000002007 -0.000000574 20 6 -0.000001030 -0.000000646 -0.000000578 21 6 -0.000001204 -0.000000887 -0.000000703 22 6 -0.000001462 -0.000001327 -0.000000585 23 6 -0.000001631 -0.000001424 -0.000000551 24 6 -0.000001439 -0.000001239 -0.000000521 25 6 -0.000001136 -0.000000887 -0.000000366 26 6 0.000000725 0.000000599 0.000000184 27 6 0.000000685 0.000000560 0.000000307 28 6 0.000000869 0.000000886 0.000000488 29 6 0.000001359 0.000001166 0.000000437 30 6 0.000001295 0.000001232 0.000000444 31 6 0.000000964 0.000000975 0.000000297 32 1 0.000001031 -0.000000807 0.000001411 33 1 0.000001387 0.000000415 0.000000952 34 1 -0.000000136 -0.000000132 -0.000000058 35 1 0.000000290 0.000000898 -0.000000263 36 1 -0.000000846 -0.000000052 -0.000000724 37 1 -0.000001205 -0.000000744 -0.000000601 38 1 -0.000001680 -0.000001505 -0.000000616 39 1 -0.000001428 -0.000001415 -0.000000404 40 1 -0.000000920 -0.000000675 -0.000000414 41 1 0.000000453 0.000000321 0.000000234 42 1 0.000001538 0.000001386 0.000000564 43 1 0.000001509 0.000001522 0.000000464 44 1 0.000000639 0.000000358 0.000000320 45 1 0.000000242 -0.000000121 0.000000274 46 1 -0.000000273 0.000000576 -0.000000589 47 1 -0.000000246 0.000001023 -0.000000834 48 1 0.000000196 0.000001048 -0.000000489 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002269 RMS 0.000000861 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 0.000000044 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= 0.00D+00 DEPred=-1.62D-11 R=-0.00D+00 Trust test=-0.00D+00 RLast= 1.25D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 0 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 ITU= 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 Eigenvalues --- 0.00173 0.00196 0.00310 0.00371 0.00691 Eigenvalues --- 0.00860 0.01142 0.01376 0.01700 0.01776 Eigenvalues --- 0.01839 0.01878 0.01945 0.02113 0.02127 Eigenvalues --- 0.02183 0.02194 0.02222 0.02231 0.02237 Eigenvalues --- 0.02247 0.02257 0.02267 0.02281 0.02296 Eigenvalues --- 0.02310 0.02319 0.02320 0.02335 0.02404 Eigenvalues --- 0.02503 0.02589 0.02658 0.03770 0.04565 Eigenvalues --- 0.04861 0.05001 0.05392 0.05463 0.05590 Eigenvalues --- 0.05706 0.06019 0.06601 0.06758 0.07133 Eigenvalues --- 0.07617 0.08081 0.08322 0.09526 0.12798 Eigenvalues --- 0.15292 0.15551 0.15887 0.15922 0.15996 Eigenvalues --- 0.16001 0.16001 0.16003 0.16006 0.16021 Eigenvalues --- 0.16031 0.16130 0.16233 0.16700 0.17182 Eigenvalues --- 0.19021 0.19625 0.20968 0.22059 0.22245 Eigenvalues --- 0.22712 0.23006 0.23139 0.23777 0.24111 Eigenvalues --- 0.24488 0.24647 0.24897 0.25001 0.25008 Eigenvalues --- 0.25607 0.25786 0.26023 0.26425 0.27438 Eigenvalues --- 0.29720 0.29863 0.30634 0.30965 0.32535 Eigenvalues --- 0.33769 0.34294 0.34803 0.34988 0.35047 Eigenvalues --- 0.35136 0.35329 0.35526 0.35894 0.35955 Eigenvalues --- 0.35992 0.36022 0.36034 0.36084 0.36179 Eigenvalues --- 0.36504 0.36575 0.36637 0.37341 0.38356 Eigenvalues --- 0.39233 0.41306 0.41933 0.42929 0.43212 Eigenvalues --- 0.43499 0.44250 0.46140 0.46472 0.47200 Eigenvalues --- 0.47266 0.47540 0.48007 0.48353 0.48635 Eigenvalues --- 0.48856 0.50051 0.51082 0.52332 0.52822 Eigenvalues --- 0.53079 0.53695 0.54955 0.56202 0.60955 Eigenvalues --- 0.64658 0.68365 1.29424 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 173 172 171 170 169 168 167 166 165 164 RFO step: Lambda=-4.10233882D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.41639 0.58361 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002527 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27545 -0.00000 0.00000 -0.00000 0.00000 3.27545 R2 3.23734 0.00000 0.00000 0.00000 0.00000 3.23734 R3 2.56532 -0.00000 -0.00000 0.00000 -0.00000 2.56532 R4 2.53478 0.00000 0.00000 -0.00000 0.00000 2.53478 R5 2.65006 0.00000 0.00000 -0.00000 0.00000 2.65006 R6 1.83392 -0.00000 -0.00000 0.00000 -0.00000 1.83392 R7 2.54774 0.00000 0.00000 -0.00000 0.00000 2.54775 R8 2.54093 -0.00000 -0.00000 0.00000 -0.00000 2.54093 R9 2.72097 0.00000 0.00000 -0.00000 0.00000 2.72097 R10 2.49165 -0.00000 -0.00000 -0.00000 -0.00000 2.49165 R11 2.56303 0.00000 0.00000 0.00000 0.00000 2.56303 R12 2.48691 -0.00000 0.00000 -0.00000 0.00000 2.48691 R13 2.45779 0.00000 0.00000 0.00000 0.00000 2.45779 R14 2.60049 -0.00000 -0.00000 -0.00000 -0.00000 2.60049 R15 2.18994 0.00000 -0.00000 -0.00000 -0.00000 2.18994 R16 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R17 2.03596 -0.00000 -0.00000 -0.00000 -0.00000 2.03596 R18 2.92436 -0.00000 -0.00000 0.00000 -0.00000 2.92436 R19 2.05397 -0.00000 0.00000 -0.00000 -0.00000 2.05397 R20 2.05527 -0.00000 0.00000 -0.00000 0.00000 2.05527 R21 2.95011 0.00000 0.00000 -0.00000 0.00000 2.95011 R22 2.86655 -0.00000 -0.00000 0.00000 -0.00000 2.86655 R23 2.88940 -0.00000 -0.00000 0.00000 -0.00000 2.88940 R24 2.83308 0.00000 -0.00000 0.00000 -0.00000 2.83308 R25 2.06002 0.00000 -0.00000 0.00000 -0.00000 2.06002 R26 2.05621 -0.00000 -0.00000 -0.00000 -0.00000 2.05621 R27 2.05719 0.00000 0.00000 0.00000 0.00000 2.05719 R28 2.05700 0.00000 0.00000 -0.00000 0.00000 2.05700 R29 2.58350 -0.00000 -0.00000 -0.00000 -0.00000 2.58350 R30 2.03345 0.00000 0.00000 0.00000 0.00000 2.03345 R31 2.77062 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000160 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-2.111432D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901150 8.086283 6.690734 2 9 0 -1.728369 11.014382 3.034129 3 9 0 2.309233 9.219943 -0.088456 4 8 0 1.183024 8.321559 4.465790 5 7 0 1.082104 11.276534 4.991512 6 7 0 2.353301 11.065666 5.388069 7 7 0 2.189112 12.999838 4.228908 8 7 0 -0.473191 7.322538 6.508629 9 7 0 3.562759 4.012996 12.045127 10 6 0 2.973048 12.125788 4.907896 11 6 0 1.006466 12.426896 4.299481 12 6 0 0.044188 10.308588 5.234527 13 6 0 0.064050 9.132851 4.228538 14 6 0 -1.251568 8.307418 4.386443 15 6 0 -1.243535 7.077580 3.477986 16 6 0 -1.419509 7.883121 5.814510 17 6 0 -2.169790 7.365897 8.062213 18 6 0 -0.873569 7.026030 7.791394 19 6 0 2.812862 4.525975 11.325766 20 6 0 0.072005 6.389152 8.713280 21 6 0 -0.186731 6.321750 10.085614 22 6 0 0.705722 5.710485 10.944438 23 6 0 1.886740 5.156825 10.440907 24 6 0 2.159060 5.225012 9.072417 25 6 0 1.257281 5.835937 8.221095 26 6 0 0.181201 9.636755 2.802573 27 6 0 1.215630 9.197572 1.983111 28 6 0 1.303582 9.659259 0.682832 29 6 0 0.394440 10.553037 0.148338 30 6 0 -0.638784 11.002664 0.958325 31 6 0 -0.723226 10.538856 2.255420 32 1 0 4.028622 12.277115 5.059657 33 1 0 0.081381 12.794392 3.887267 34 1 0 1.035049 7.887698 5.321171 35 1 0 -2.084295 8.956774 4.115794 36 1 0 -2.728247 7.215774 8.969674 37 1 0 -1.085724 6.764843 10.490640 38 1 0 0.501047 5.664420 12.004127 39 1 0 3.072604 4.797678 8.685244 40 1 0 1.460726 5.884196 7.161735 41 1 0 1.945488 8.504566 2.369602 42 1 0 0.500681 10.889587 -0.871968 43 1 0 -1.373828 11.707990 0.599934 44 1 0 -0.910519 10.826673 5.195704 45 1 0 0.187957 9.910933 6.236566 46 1 0 -0.383982 6.452760 3.711918 47 1 0 -2.151516 6.493596 3.618076 48 1 0 -1.181186 7.376829 2.433268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829072 0.000000 3 F 8.625004 5.410432 0.000000 4 O 4.656846 4.216297 4.776673 0.000000 5 N 5.378788 3.434942 5.616181 3.003072 0.000000 6 N 6.179233 4.712080 5.779356 3.122542 1.348209 7 N 7.490953 4.551504 5.739483 4.791098 2.185591 8 N 2.551755 5.222771 7.406994 2.813234 4.511615 9 N 9.329700 12.578295 13.263011 9.037322 10.424304 10 C 7.348627 5.181654 5.817913 4.227505 2.074583 11 C 6.310980 3.328007 5.588895 4.112496 1.344604 12 C 3.966635 2.912362 5.886402 2.415820 1.439876 13 C 3.993761 2.859988 4.866710 1.402351 2.492777 14 C 2.842495 3.063290 5.791091 2.435926 3.824628 15 C 3.753254 3.991301 5.470959 2.900247 5.032948 16 C 1.733293 4.198893 7.108841 2.963857 4.295420 17 C 1.713126 6.227995 9.483277 5.008883 5.941136 18 C 2.539030 6.266515 8.776989 4.119177 5.452594 19 C 8.173693 11.466187 12.351982 8.007628 9.417449 20 C 3.976255 7.542338 9.512578 4.796846 6.225621 21 C 4.691147 8.609349 10.869272 6.120285 7.218705 22 C 6.062009 9.830011 11.688127 7.001315 8.158425 23 C 6.750512 10.111396 11.294021 6.797998 8.233722 24 C 6.282119 9.224415 9.995181 5.635802 7.377977 25 C 4.969770 7.914229 9.033646 4.504015 6.329375 26 C 5.198331 2.365994 3.613904 2.345141 2.879575 27 C 6.351736 3.615600 2.342618 2.632899 3.659288 28 C 7.499927 4.069113 1.341349 4.014318 4.607532 29 C 7.729731 3.612056 2.345132 4.923592 4.944964 30 C 6.817924 2.344418 3.600646 4.775942 4.393524 31 C 5.516383 1.357507 4.053282 3.665506 3.359997 32 H 8.261067 6.232191 6.229419 4.908822 3.112520 33 H 6.238686 2.677960 5.791924 4.642687 2.127133 34 H 4.172385 4.758486 5.715111 0.970468 3.405157 35 H 2.838190 2.351688 6.086712 3.346844 4.021722 36 H 2.445659 7.117574 10.556639 6.066776 6.843560 37 H 4.413759 8.606459 11.378512 6.623398 7.436077 38 H 6.758144 10.679571 12.733493 8.021970 9.000567 39 H 7.104839 9.676355 9.854795 5.813092 7.718894 40 H 4.908869 7.316165 8.025737 3.644994 5.824992 41 H 6.506692 4.498666 2.585754 2.238046 3.911988 42 H 8.753595 4.499093 2.583111 5.962552 5.904929 43 H 7.248952 2.555797 4.497688 5.740231 5.050120 44 H 3.702359 2.318732 6.393022 3.345339 2.052953 45 H 3.616380 3.891722 6.706950 2.579131 2.052930 46 H 4.228223 4.803662 5.417892 2.552693 5.201496 47 H 3.541162 4.577942 6.408559 3.896053 5.934569 48 H 4.646248 3.727229 4.683929 3.257783 5.184090 6 7 8 9 10 6 N 0.000000 7 N 2.260892 0.000000 8 N 4.822418 6.672085 0.000000 9 N 9.773400 11.989307 7.608861 0.000000 10 C 1.318526 1.356297 6.124550 10.821516 0.000000 11 C 2.202711 1.316014 5.755362 11.718505 2.080451 12 C 2.434902 3.585358 3.287478 9.919631 3.462243 13 C 3.212625 4.412423 2.960520 9.977622 4.228649 14 C 4.648254 5.820816 2.465671 10.013752 5.718325 15 C 5.700042 6.886224 3.136596 10.290191 6.731168 16 C 4.954244 6.458875 1.300605 8.866873 6.173874 17 C 6.426328 8.089223 2.300858 7.743879 7.684729 18 C 5.701520 7.599849 1.376120 6.844970 7.008464 19 C 8.845055 11.070718 6.467126 1.158867 9.948461 20 C 6.175041 8.263952 2.455389 5.378910 7.470341 21 C 7.143069 9.194699 3.725380 4.819617 8.395227 22 C 7.890863 10.021649 4.864664 3.500806 9.095973 23 C 7.788662 10.009656 5.071725 2.586678 8.964414 24 C 6.908357 9.160153 4.231001 3.503762 8.101021 25 C 6.047922 8.253929 2.852553 4.823024 7.313233 26 C 3.666687 4.168509 4.417995 11.335184 4.292095 27 C 4.046950 4.522001 5.181523 11.559974 4.496369 28 C 5.021866 4.951594 6.523580 12.887432 5.169337 29 C 5.617358 5.085149 7.186252 13.940731 5.637034 30 C 5.345949 4.762606 6.661578 13.763197 5.468624 31 C 4.422220 4.293343 5.338259 12.521776 4.818342 32 H 2.093362 2.143891 6.849356 10.830950 1.077111 33 H 3.225294 2.145101 6.092641 12.481329 3.138543 34 H 3.441183 5.353398 2.001062 8.161753 4.678466 35 H 5.075270 5.883975 3.315425 10.918079 6.020531 36 H 7.312434 8.950456 3.339673 7.700192 8.550499 37 H 7.507344 9.423853 4.067263 5.621163 8.739588 38 H 8.739366 10.821827 5.822284 3.478930 9.910427 39 H 7.118738 9.376295 4.866748 3.484937 8.244966 40 H 5.548893 7.730742 2.497081 5.636261 6.806202 41 H 3.979533 4.870712 4.937484 10.789141 4.540051 42 H 6.530794 5.772599 8.255028 14.950423 6.406842 43 H 6.101664 5.247177 7.413232 14.648387 6.134200 44 H 3.278208 3.907051 3.767491 10.646643 4.105195 45 H 2.596550 4.192450 2.685316 8.939481 3.798378 46 H 5.619706 7.053532 2.930199 9.537902 6.699497 47 H 6.658083 7.845084 3.443722 10.479575 7.723106 48 H 5.901777 6.797166 4.136759 11.234243 6.777467 11 12 13 14 15 11 C 0.000000 12 C 2.507492 0.000000 13 C 3.426940 1.547503 0.000000 14 C 4.698551 2.530397 1.561129 0.000000 15 C 5.861104 3.896547 2.548969 1.529006 0.000000 16 C 5.369036 2.891656 2.505609 1.499202 2.477742 17 C 7.061194 4.642945 4.775901 3.903956 4.685745 18 C 6.700548 4.260873 4.244028 3.657667 4.329552 19 C 10.726430 8.843493 8.896625 8.886681 9.195254 20 C 7.537188 5.240656 5.257458 4.914581 5.441772 21 C 8.495638 6.283411 6.501579 6.128401 6.734156 22 C 9.452834 7.360928 7.564896 7.319996 7.836865 23 C 9.557506 7.552619 7.597665 7.512106 7.872115 24 C 8.716452 6.711545 6.566845 6.564447 6.804949 25 C 7.673507 5.513238 5.313564 5.206448 5.503894 26 C 3.272107 2.526763 1.516911 2.515673 3.005900 27 C 3.979680 3.630198 2.524335 3.557449 3.574425 28 C 4.563797 4.767140 3.792832 4.698192 4.578838 29 C 4.595424 5.104092 4.332911 5.070867 5.084125 30 C 3.987306 4.385669 3.832032 4.403618 4.703265 31 C 3.276387 3.084967 2.547517 3.130451 3.707536 32 H 3.119893 4.447628 5.127865 6.640190 7.571822 33 H 1.077384 2.827669 3.677451 4.707320 5.882588 34 H 4.652847 2.617254 1.920180 2.505693 3.040653 35 H 4.650623 2.758515 2.158494 1.090113 2.155236 36 H 7.931870 5.585984 5.826704 4.937435 5.690527 37 H 8.646766 6.439065 6.792891 6.298274 7.021398 38 H 10.263922 8.222195 8.525301 8.251436 8.816783 39 H 9.039293 7.172788 6.907051 7.035370 7.137405 40 H 7.155821 5.029509 4.594357 4.575018 4.723051 41 H 4.471115 3.882941 2.718491 3.785193 3.665334 42 H 5.418766 6.151035 5.412202 6.114644 6.041174 43 H 4.457496 5.044655 4.676066 5.090824 5.453517 44 H 2.653066 1.086915 2.180419 2.667933 4.137288 45 H 3.279073 1.087603 2.157068 2.840149 4.205570 46 H 6.161889 4.167622 2.765956 2.155793 1.088097 47 H 6.755828 4.689157 3.499580 2.165697 1.088619 48 H 5.811347 4.236013 2.803073 2.164681 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.425409 0.000000 18 C 2.222775 1.367128 0.000000 19 C 7.717340 6.598693 5.686109 0.000000 20 C 3.586004 2.530526 1.466151 4.220048 0.000000 21 C 4.711683 3.019423 2.496237 3.709493 1.398137 22 C 5.962644 4.395018 3.763842 2.447144 2.416661 23 C 6.306149 5.195538 4.258304 1.427813 2.792236 24 C 5.521382 4.933847 3.752536 2.448201 2.416609 25 C 4.140992 3.756439 2.478202 3.711444 1.397559 26 C 3.835266 6.192557 5.728592 10.280591 6.745022 27 C 4.832324 7.195247 6.543432 10.566938 7.381754 28 C 6.074867 8.472254 7.887049 11.912203 8.757767 29 C 6.521071 8.908567 8.512576 12.927071 9.528911 30 C 5.824398 8.126209 7.909462 12.702173 9.051467 31 C 4.494981 6.773408 6.558168 11.442457 7.717279 32 H 7.039824 8.459062 7.685556 10.041035 7.979467 33 H 5.485208 7.208779 7.030515 11.452466 8.019825 34 H 2.503649 4.249303 3.238410 7.107529 3.831384 35 H 2.116673 4.255869 4.324773 9.777413 5.690271 36 H 3.480403 1.076056 2.205487 6.594701 2.930948 37 H 4.819559 2.726486 2.720139 4.572629 2.154179 38 H 6.850002 5.056390 4.635802 2.664717 3.396908 39 H 6.159558 5.870827 4.619178 2.667142 3.396641 40 H 3.755858 4.023300 2.673797 4.583905 2.142620 41 H 4.855594 7.116031 6.287209 9.838415 6.944579 42 H 7.578585 9.968320 9.584857 13.950859 10.597862 43 H 6.467110 8.670232 8.595819 13.570305 9.808509 44 H 3.050654 4.666863 4.602593 9.546729 5.747199 45 H 2.621850 3.920353 3.444851 7.860525 4.307030 46 H 2.745750 4.790406 4.148549 8.479563 5.022509 47 H 2.700174 4.528973 4.396956 9.376837 5.560222 48 H 3.427233 5.715110 5.378402 10.156590 6.479549 21 22 23 24 25 21 C 0.000000 22 C 1.381194 0.000000 23 C 2.404696 1.398172 0.000000 24 C 2.780672 2.419161 1.396987 0.000000 25 C 2.407824 2.781466 2.405197 1.382456 0.000000 26 C 8.010451 9.054319 9.017915 7.917472 6.705562 27 C 8.711345 9.629391 9.397465 8.181049 7.086239 28 C 10.088227 11.011395 10.762528 9.527830 8.452535 29 C 10.816239 11.836511 11.716785 10.542340 9.389619 30 C 10.267557 11.381446 11.422411 10.346386 9.112517 31 C 8.909756 10.042614 10.138065 9.111310 7.850423 32 H 8.859787 9.423001 9.178456 8.326445 7.691801 33 H 8.965851 10.018743 10.224575 9.407340 8.281600 34 H 5.161866 6.039027 5.864703 4.735520 3.559308 35 H 6.795796 8.059340 8.379485 7.516663 6.144855 36 H 2.916146 4.237657 5.263260 5.278207 4.283545 37 H 1.081002 2.127647 3.379902 3.861484 3.391662 38 H 2.141451 1.080256 2.149756 3.396617 3.861688 39 H 3.860971 3.396955 2.148863 1.080315 2.142152 40 H 3.384470 3.861224 3.385782 2.138434 1.079798 41 H 8.297463 9.103391 8.738237 7.465175 6.468013 42 H 11.891437 12.903201 12.758012 11.564101 10.430514 43 H 10.972643 12.136859 12.263515 11.238028 9.974259 44 H 6.688006 7.863559 8.214864 7.471937 6.225737 45 H 5.276154 6.330554 6.569923 5.821096 4.656974 46 H 6.378093 7.351719 7.219066 6.058827 4.838067 47 H 6.761580 7.902699 8.040242 7.066839 5.765431 48 H 7.788487 8.875649 8.857927 7.737304 6.466793 26 27 28 29 30 26 C 0.000000 27 C 1.390842 0.000000 28 C 2.398655 1.382612 0.000000 29 C 2.816027 2.424465 1.382412 0.000000 30 C 2.437074 2.783414 2.377692 1.387731 0.000000 31 C 1.389658 2.373258 2.711950 2.385199 1.380110 32 H 5.183491 5.182822 5.782353 6.348290 6.342699 33 H 3.340239 4.224860 4.646637 4.370500 3.508223 34 H 3.183017 3.590407 4.972397 5.854282 5.615973 35 H 2.705438 3.936473 4.874056 4.942964 4.030482 36 H 7.235964 8.264003 9.534045 9.935013 9.104290 37 H 8.304177 9.142891 10.501406 11.113259 10.441452 38 H 10.027479 10.649627 12.032228 12.824573 12.320950 39 H 8.147558 8.229582 9.529061 10.638397 10.582133 40 H 5.892469 6.152779 7.500132 8.492514 8.311977 41 H 2.140567 1.078112 2.142557 3.396468 3.861432 42 H 3.895370 3.394929 2.139103 1.079619 2.158967 43 H 3.399962 3.862728 3.372343 2.159775 1.079916 44 H 2.887011 4.182730 5.160534 5.220508 4.249729 45 H 3.444928 4.433607 5.670266 6.125476 5.453000 46 H 3.359191 3.616839 4.722804 5.487925 5.324362 47 H 3.998257 4.617604 5.529447 5.916083 5.449250 48 H 2.664536 3.043431 3.800998 4.218033 3.951751 31 32 33 34 35 31 C 0.000000 32 H 5.784924 0.000000 33 H 2.897888 4.150035 0.000000 34 H 4.418031 5.319479 5.200116 0.000000 35 H 2.795798 7.020206 4.412447 3.510863 0.000000 36 H 7.755268 9.303800 8.052691 5.284454 5.196720 37 H 9.066059 9.275628 9.017879 5.699289 6.814717 38 H 10.967965 10.217494 10.811847 7.063287 8.930250 39 H 9.418709 8.366650 9.793643 5.001684 8.048078 40 H 7.106858 7.202933 7.770170 2.753707 5.593359 41 H 3.357589 5.080155 4.917398 3.149792 4.415068 42 H 3.376613 7.039587 5.143385 6.903033 5.941013 43 H 2.128565 7.028478 3.755590 6.533559 4.520534 44 H 2.960268 5.149506 2.562770 3.526833 2.457738 45 H 4.132077 4.662043 3.720873 2.376760 3.251341 46 H 4.351167 7.430383 6.361101 2.581161 3.053565 47 H 4.501219 8.586114 6.690165 3.872757 2.513859 48 H 3.199965 7.619241 5.749624 3.675958 2.478452 36 37 38 39 40 36 H 0.000000 37 H 2.283541 0.000000 38 H 4.694992 2.453450 0.000000 39 H 6.291102 4.941749 4.287088 0.000000 40 H 4.752814 4.282704 4.941461 2.469767 0.000000 41 H 8.189367 8.841162 10.147754 7.409369 5.483236 42 H 10.990032 12.191762 13.895905 11.621809 9.513991 43 H 9.595155 11.060912 13.042066 11.528027 9.220006 44 H 5.530423 6.675741 8.660023 8.024397 5.823759 45 H 4.820582 5.442178 7.169076 6.361021 4.323250 46 H 5.807044 6.822090 8.376484 6.278635 3.953157 47 H 5.430816 6.960002 8.834561 7.472868 5.096782 48 H 6.718924 8.081144 9.867299 7.989616 5.618368 41 42 43 44 45 41 H 0.000000 42 H 4.275929 0.000000 43 H 4.940800 2.519933 0.000000 44 H 4.640669 6.229935 4.702390 0.000000 45 H 4.474393 7.182396 6.118840 1.768791 0.000000 46 H 3.382034 6.440503 6.187219 4.648653 4.319713 47 H 4.731609 6.820511 6.074856 4.775410 4.899777 48 H 3.324445 5.108105 4.707141 4.427837 4.770882 46 47 48 46 H 0.000000 47 H 1.770494 0.000000 48 H 1.767593 1.767883 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393424 0.0703519 0.0656439 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.7056298961 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.6658073450 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65150.chk" B after Tr= 0.000013 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= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 1367 31. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3387 1023. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54787844 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 -0.000000316 0.000000521 -0.000000568 2 9 0.000000980 0.000001059 0.000000250 3 9 0.000000999 0.000000766 0.000000463 4 8 0.000000097 0.000000019 0.000000098 5 7 0.000000819 -0.000000180 0.000000795 6 7 0.000000541 -0.000000428 0.000000821 7 7 0.000001421 -0.000000155 0.000001304 8 7 -0.000000487 -0.000000002 -0.000000448 9 7 -0.000002143 -0.000002255 -0.000000564 10 6 0.000000949 -0.000000518 0.000001202 11 6 0.000001121 0.000000052 0.000001005 12 6 0.000000511 0.000000170 0.000000361 13 6 0.000000337 0.000000303 0.000000097 14 6 0.000000094 0.000000638 -0.000000295 15 6 -0.000000053 0.000000843 -0.000000556 16 6 -0.000000114 0.000000303 -0.000000352 17 6 -0.000000759 0.000000042 -0.000000611 18 6 -0.000000702 -0.000000196 -0.000000625 19 6 -0.000001846 -0.000001952 -0.000000502 20 6 -0.000001005 -0.000000691 -0.000000462 21 6 -0.000001253 -0.000000923 -0.000000541 22 6 -0.000001530 -0.000001333 -0.000000591 23 6 -0.000001574 -0.000001514 -0.000000502 24 6 -0.000001337 -0.000001269 -0.000000441 25 6 -0.000001073 -0.000000836 -0.000000516 26 6 0.000000665 0.000000639 0.000000249 27 6 0.000000704 0.000000558 0.000000281 28 6 0.000001028 0.000000824 0.000000386 29 6 0.000001297 0.000001189 0.000000463 30 6 0.000001292 0.000001260 0.000000402 31 6 0.000000969 0.000000993 0.000000298 32 1 0.000000973 -0.000000820 0.000001397 33 1 0.000001244 0.000000438 0.000000899 34 1 -0.000000135 -0.000000136 -0.000000052 35 1 0.000000306 0.000000906 -0.000000271 36 1 -0.000000854 -0.000000033 -0.000000756 37 1 -0.000001193 -0.000000797 -0.000000618 38 1 -0.000001698 -0.000001525 -0.000000621 39 1 -0.000001397 -0.000001396 -0.000000431 40 1 -0.000000907 -0.000000652 -0.000000420 41 1 0.000000462 0.000000296 0.000000239 42 1 0.000001540 0.000001387 0.000000556 43 1 0.000001521 0.000001518 0.000000460 44 1 0.000000592 0.000000372 0.000000330 45 1 0.000000221 -0.000000143 0.000000284 46 1 -0.000000250 0.000000574 -0.000000576 47 1 -0.000000224 0.000001027 -0.000000834 48 1 0.000000170 0.000001059 -0.000000492 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002255 RMS 0.000000860 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 0.000000022 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= 4.09D-12 DEPred=-2.11D-11 R=-1.94D-01 Trust test=-1.94D-01 RLast= 7.30D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 0 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 -1 ITU= 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00173 0.00196 0.00310 0.00371 0.00691 Eigenvalues --- 0.00860 0.01142 0.01376 0.01700 0.01776 Eigenvalues --- 0.01839 0.01878 0.01945 0.02113 0.02127 Eigenvalues --- 0.02183 0.02194 0.02222 0.02231 0.02237 Eigenvalues --- 0.02247 0.02257 0.02267 0.02281 0.02296 Eigenvalues --- 0.02310 0.02319 0.02320 0.02335 0.02404 Eigenvalues --- 0.02503 0.02589 0.02658 0.03770 0.04565 Eigenvalues --- 0.04861 0.05001 0.05392 0.05463 0.05590 Eigenvalues --- 0.05706 0.06019 0.06601 0.06758 0.07133 Eigenvalues --- 0.07617 0.08081 0.08322 0.09526 0.12798 Eigenvalues --- 0.15292 0.15551 0.15887 0.15922 0.15996 Eigenvalues --- 0.16001 0.16001 0.16003 0.16006 0.16021 Eigenvalues --- 0.16031 0.16130 0.16233 0.16700 0.17182 Eigenvalues --- 0.19021 0.19625 0.20968 0.22059 0.22245 Eigenvalues --- 0.22712 0.23006 0.23139 0.23777 0.24111 Eigenvalues --- 0.24488 0.24647 0.24897 0.25001 0.25008 Eigenvalues --- 0.25607 0.25786 0.26023 0.26425 0.27438 Eigenvalues --- 0.29720 0.29863 0.30634 0.30965 0.32535 Eigenvalues --- 0.33769 0.34294 0.34803 0.34988 0.35047 Eigenvalues --- 0.35136 0.35329 0.35526 0.35894 0.35955 Eigenvalues --- 0.35992 0.36022 0.36034 0.36084 0.36179 Eigenvalues --- 0.36504 0.36575 0.36637 0.37341 0.38356 Eigenvalues --- 0.39233 0.41306 0.41933 0.42929 0.43212 Eigenvalues --- 0.43499 0.44250 0.46140 0.46472 0.47200 Eigenvalues --- 0.47266 0.47540 0.48007 0.48353 0.48635 Eigenvalues --- 0.48856 0.50051 0.51082 0.52332 0.52822 Eigenvalues --- 0.53079 0.53695 0.54955 0.56202 0.60955 Eigenvalues --- 0.64658 0.68365 1.29424 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 174 173 172 171 170 169 168 167 166 165 RFO step: Lambda=-8.72109050D-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= 1.72891030D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002745 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27545 0.00000 0.00000 0.00000 0.00000 3.27545 R2 3.23734 -0.00000 0.00000 -0.00000 -0.00000 3.23734 R3 2.56532 0.00000 0.00000 0.00000 0.00000 2.56532 R4 2.53478 -0.00000 0.00000 -0.00000 -0.00000 2.53478 R5 2.65006 -0.00000 0.00000 -0.00000 -0.00000 2.65006 R6 1.83392 -0.00000 0.00000 -0.00000 -0.00000 1.83392 R7 2.54775 -0.00000 0.00000 -0.00000 -0.00000 2.54774 R8 2.54093 0.00000 0.00000 0.00000 0.00000 2.54093 R9 2.72097 -0.00000 0.00000 -0.00000 -0.00000 2.72097 R10 2.49165 -0.00000 0.00000 0.00000 0.00000 2.49165 R11 2.56303 -0.00000 0.00000 -0.00000 -0.00000 2.56303 R12 2.48691 0.00000 0.00000 0.00000 0.00000 2.48691 R13 2.45779 -0.00000 0.00000 -0.00000 -0.00000 2.45779 R14 2.60049 0.00000 0.00000 0.00000 0.00000 2.60049 R15 2.18994 -0.00000 0.00000 -0.00000 -0.00000 2.18994 R16 2.03545 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2.61008 -0.00000 0.00000 -0.00000 -0.00000 2.61008 R36 2.04280 -0.00000 0.00000 -0.00000 -0.00000 2.04280 R37 2.64216 0.00000 0.00000 0.00000 0.00000 2.64216 R38 2.04139 -0.00000 0.00000 0.00000 0.00000 2.04139 R39 2.63992 0.00000 0.00000 -0.00000 -0.00000 2.63992 R40 2.61246 0.00000 0.00000 0.00000 0.00000 2.61246 R41 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R42 2.04052 -0.00000 0.00000 -0.00000 -0.00000 2.04052 R43 2.62831 0.00000 0.00000 0.00000 0.00000 2.62831 R44 2.62607 0.00000 0.00000 -0.00000 -0.00000 2.62607 R45 2.61276 0.00000 0.00000 -0.00000 -0.00000 2.61276 R46 2.03734 0.00000 0.00000 0.00000 0.00000 2.03734 R47 2.61238 0.00000 0.00000 0.00000 0.00000 2.61238 R48 2.62243 0.00000 0.00000 -0.00000 -0.00000 2.62243 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60803 0.00000 0.00000 0.00000 0.00000 2.60803 R51 2.04075 0.00000 0.00000 -0.00000 -0.00000 2.04074 A1 1.56128 -0.00000 0.00000 -0.00000 -0.00000 1.56128 A2 1.86094 -0.00000 0.00000 -0.00000 -0.00000 1.86094 A3 1.91584 -0.00000 0.00000 -0.00000 -0.00000 1.91584 A4 2.12337 -0.00000 0.00000 0.00000 0.00000 2.12337 A5 2.24138 0.00000 0.00000 0.00000 0.00000 2.24138 A6 1.78269 0.00000 0.00000 0.00000 0.00000 1.78269 A7 1.78443 -0.00000 0.00000 -0.00000 -0.00000 1.78443 A8 1.95915 -0.00000 0.00000 0.00000 0.00000 1.95915 A9 2.01394 0.00000 0.00000 -0.00000 -0.00000 2.01394 A10 2.12032 0.00000 0.00000 0.00000 0.00000 2.12032 A11 2.14890 -0.00000 0.00000 -0.00000 -0.00000 2.14890 A12 1.92785 -0.00000 0.00000 0.00000 0.00000 1.92785 A13 2.13772 0.00000 0.00000 -0.00000 -0.00000 2.13772 A14 2.21756 -0.00000 0.00000 0.00000 0.00000 2.21756 A15 1.97336 -0.00000 0.00000 -0.00000 -0.00000 1.97336 A16 1.88252 0.00000 0.00000 0.00000 0.00000 1.88252 A17 1.88178 0.00000 0.00000 0.00000 0.00000 1.88178 A18 1.92858 0.00000 0.00000 0.00000 0.00000 1.92858 A19 1.89594 0.00000 0.00000 0.00000 0.00000 1.89594 A20 1.90001 -0.00000 0.00000 -0.00000 -0.00000 1.90001 A21 1.91750 -0.00000 0.00000 0.00000 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0.00000 -0.00000 -0.00000 -0.01415 D103 -0.00351 -0.00000 0.00000 0.00000 0.00000 -0.00351 D104 3.13152 0.00000 0.00000 0.00000 0.00000 3.13152 D105 0.03077 0.00000 0.00000 0.00000 0.00000 0.03077 D106 -3.13430 0.00000 0.00000 0.00000 0.00000 -3.13430 D107 -3.11498 0.00000 0.00000 -0.00000 -0.00000 -3.11499 D108 0.00313 -0.00000 0.00000 -0.00000 -0.00000 0.00313 D109 -3.14026 0.00000 0.00000 0.00000 0.00000 -3.14026 D110 -0.00066 0.00000 0.00000 -0.00000 -0.00000 -0.00066 D111 0.00795 -0.00000 0.00000 -0.00000 -0.00000 0.00795 D112 -3.13564 -0.00000 0.00000 -0.00000 -0.00000 -3.13564 D113 -3.13826 -0.00000 0.00000 -0.00000 -0.00000 -3.13826 D114 -0.00363 -0.00000 0.00000 -0.00000 -0.00000 -0.00363 D115 0.00534 -0.00000 0.00000 0.00000 0.00000 0.00534 D116 3.13996 0.00000 0.00000 0.00000 0.00000 3.13996 D117 -0.00564 -0.00000 0.00000 -0.00000 -0.00000 -0.00564 D118 3.13151 -0.00000 0.00000 0.00000 0.00000 3.13151 D119 -3.14016 -0.00000 0.00000 -0.00000 -0.00000 -3.14016 D120 -0.00302 -0.00000 0.00000 0.00000 0.00000 -0.00302 D121 3.11986 0.00000 0.00000 0.00000 0.00000 3.11986 D122 0.00151 0.00000 0.00000 0.00000 0.00000 0.00151 D123 -0.01739 0.00000 0.00000 0.00000 0.00000 -0.01739 D124 -3.13574 0.00000 0.00000 -0.00000 -0.00000 -3.13574 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 0.000027 0.000004 NO Predicted change in Energy=-6.479790D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901160 8.086270 6.690731 2 9 0 -1.728363 11.014392 3.034134 3 9 0 2.309220 9.219929 -0.088462 4 8 0 1.183019 8.321552 4.465787 5 7 0 1.082117 11.276526 4.991510 6 7 0 2.353313 11.065650 5.388066 7 7 0 2.189135 12.999824 4.228906 8 7 0 -0.473194 7.322546 6.508633 9 7 0 3.562771 4.013021 12.045130 10 6 0 2.973066 12.125769 4.907892 11 6 0 1.006486 12.426889 4.299480 12 6 0 0.044195 10.308587 5.234527 13 6 0 0.064047 9.132850 4.228537 14 6 0 -1.251574 8.307424 4.386447 15 6 0 -1.243552 7.077589 3.477986 16 6 0 -1.419513 7.883125 5.814513 17 6 0 -2.169799 7.365883 8.062210 18 6 0 -0.873574 7.026027 7.791395 19 6 0 2.812871 4.525995 11.325770 20 6 0 0.072003 6.389153 8.713282 21 6 0 -0.186755 6.321709 10.085609 22 6 0 0.705702 5.710450 10.944434 23 6 0 1.886745 5.156838 10.440909 24 6 0 2.159087 5.225066 9.072426 25 6 0 1.257303 5.835985 8.221104 26 6 0 0.181197 9.636754 2.802572 27 6 0 1.215622 9.197565 1.983108 28 6 0 1.303574 9.659251 0.682829 29 6 0 0.394436 10.553034 0.148336 30 6 0 -0.638784 11.002667 0.958326 31 6 0 -0.723225 10.538860 2.255422 32 1 0 4.028642 12.277089 5.059653 33 1 0 0.081402 12.794391 3.887266 34 1 0 1.035044 7.887695 5.321170 35 1 0 -2.084298 8.956785 4.115802 36 1 0 -2.728258 7.215755 8.969668 37 1 0 -1.085769 6.764762 10.490631 38 1 0 0.501010 5.664352 12.004117 39 1 0 3.072650 4.797770 8.685258 40 1 0 1.460766 5.884276 7.161748 41 1 0 1.945477 8.504554 2.369597 42 1 0 0.500676 10.889583 -0.871970 43 1 0 -1.373824 11.707998 0.599938 44 1 0 -0.910509 10.826679 5.195705 45 1 0 0.187963 9.910932 6.236565 46 1 0 -0.383999 6.452766 3.711910 47 1 0 -2.151533 6.493607 3.618081 48 1 0 -1.181210 7.376840 2.433268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829085 0.000000 3 F 8.625004 5.410432 0.000000 4 O 4.656849 4.216297 4.776672 0.000000 5 N 5.378808 3.434943 5.616181 3.003071 0.000000 6 N 6.179250 4.712081 5.779359 3.122541 1.348208 7 N 7.490974 4.551507 5.739486 4.791096 2.185591 8 N 2.551755 5.222770 7.406993 2.813231 4.511609 9 N 9.329702 12.578289 13.263007 9.037318 10.424285 10 C 7.348645 5.181657 5.817917 4.227504 2.074583 11 C 6.311002 3.328010 5.588895 4.112495 1.344605 12 C 3.966653 2.912362 5.886402 2.415821 1.439876 13 C 3.993768 2.859989 4.866710 1.402351 2.492777 14 C 2.842494 3.063291 5.791090 2.435926 3.824628 15 C 3.753243 3.991299 5.470956 2.900249 5.032948 16 C 1.733293 4.198896 7.108840 2.963857 4.295423 17 C 1.713126 6.228004 9.483277 5.008886 5.941151 18 C 2.539031 6.266518 8.776989 4.119178 5.452598 19 C 8.173694 11.466182 12.351978 8.007624 9.417432 20 C 3.976255 7.542339 9.512577 4.796846 6.225619 21 C 4.691147 8.609364 10.869282 6.120299 7.218732 22 C 6.062009 9.830021 11.688135 7.001325 8.158443 23 C 6.750514 10.111393 11.294019 6.797995 8.233709 24 C 6.282121 9.224399 9.995166 5.635784 7.377934 25 C 4.969772 7.914213 9.033631 4.503994 6.329333 26 C 5.198337 2.365994 3.613904 2.345140 2.879576 27 C 6.351739 3.615600 2.342618 2.632899 3.659288 28 C 7.499930 4.069114 1.341349 4.014317 4.607533 29 C 7.729735 3.612056 2.345132 4.923592 4.944965 30 C 6.817931 2.344418 3.600646 4.775942 4.393526 31 C 5.516391 1.357507 4.053282 3.665506 3.359998 32 H 8.261085 6.232194 6.229424 4.908820 3.112520 33 H 6.238709 2.677962 5.791923 4.642685 2.127133 34 H 4.172389 4.758486 5.715111 0.970468 3.405153 35 H 2.838190 2.351689 6.086713 3.346844 4.021721 36 H 2.445658 7.117584 10.556639 6.066780 6.843578 37 H 4.413759 8.606488 11.378533 6.623424 7.436133 38 H 6.758144 10.679590 12.733508 8.021987 9.000602 39 H 7.104841 9.676328 9.854769 5.813062 7.718826 40 H 4.908873 7.316136 8.025709 3.644951 5.824919 41 H 6.506693 4.498666 2.585754 2.238045 3.911988 42 H 8.753599 4.499093 2.583111 5.962552 5.904930 43 H 7.248961 2.555797 4.497688 5.740231 5.050121 44 H 3.702382 2.318731 6.393021 3.345340 2.052953 45 H 3.616398 3.891722 6.706951 2.579132 2.052930 46 H 4.228216 4.803658 5.417882 2.552692 5.201493 47 H 3.541143 4.577943 6.408558 3.896052 5.934569 48 H 4.646236 3.727225 4.683930 3.257790 5.184091 6 7 8 9 10 6 N 0.000000 7 N 2.260892 0.000000 8 N 4.822410 6.672078 0.000000 9 N 9.773376 11.989281 7.608861 0.000000 10 C 1.318526 1.356297 6.124543 10.821487 0.000000 11 C 2.202711 1.316014 5.755357 11.718484 2.080451 12 C 2.434902 3.585358 3.287474 9.919620 3.462243 13 C 3.212625 4.412424 2.960517 9.977617 4.228649 14 C 4.648254 5.820817 2.465671 10.013753 5.718325 15 C 5.700042 6.886225 3.136602 10.290203 6.731168 16 C 4.954245 6.458877 1.300604 8.866874 6.173875 17 C 6.426341 8.089240 2.300858 7.743881 7.684744 18 C 5.701522 7.599853 1.376120 6.844971 7.008466 19 C 8.845033 11.070695 6.467126 1.158867 9.948435 20 C 6.175035 8.263948 2.455389 5.378911 7.470335 21 C 7.143097 9.194729 3.725384 4.819617 8.395256 22 C 7.890882 10.021669 4.864666 3.500806 9.095993 23 C 7.788644 10.009637 5.071725 2.586678 8.964394 24 C 6.908303 9.160100 4.230999 3.503763 8.100963 25 C 6.047870 8.253880 2.852549 4.823024 7.313179 26 C 3.666689 4.168510 4.417994 11.335179 4.292097 27 C 4.046952 4.522003 5.181522 11.559970 4.496371 28 C 5.021869 4.951597 6.523579 12.887427 5.169340 29 C 5.617361 5.085152 7.186251 13.940725 5.637038 30 C 5.345952 4.762610 6.661578 13.763191 5.468628 31 C 4.422222 4.293346 5.338258 12.521770 4.818344 32 H 2.093362 2.143891 6.849348 10.830917 1.077111 33 H 3.225294 2.145101 6.092637 12.481311 3.138543 34 H 3.441178 5.353394 2.001060 8.161749 4.678461 35 H 5.075269 5.883977 3.315424 10.918079 6.020531 36 H 7.312451 8.950477 3.339673 7.700196 8.550518 37 H 7.507403 9.423916 4.067270 5.621162 8.739651 38 H 8.739404 10.821867 5.822287 3.478930 9.910468 39 H 7.118655 9.376212 4.866744 3.484938 8.244876 40 H 5.548805 7.730660 2.497075 5.636261 6.806111 41 H 3.979535 4.870713 4.937482 10.789136 4.540053 42 H 6.530797 5.772603 8.255027 14.950418 6.406846 43 H 6.101667 5.247181 7.413232 14.648381 6.134204 44 H 3.278208 3.907051 3.767489 10.646633 4.105195 45 H 2.596549 4.192450 2.685310 8.939469 3.798378 46 H 5.619704 7.053529 2.930210 9.537919 6.699494 47 H 6.658083 7.845085 3.443726 10.479586 7.723106 48 H 5.901780 6.797168 4.136766 11.234257 6.777470 11 12 13 14 15 11 C 0.000000 12 C 2.507493 0.000000 13 C 3.426940 1.547503 0.000000 14 C 4.698552 2.530397 1.561129 0.000000 15 C 5.861104 3.896547 2.548969 1.529006 0.000000 16 C 5.369040 2.891659 2.505610 1.499202 2.477742 17 C 7.061211 4.642959 4.775907 3.903956 4.685739 18 C 6.700553 4.260878 4.244030 3.657668 4.329554 19 C 10.726411 8.843482 8.896620 8.886682 9.195265 20 C 7.537185 5.240656 5.257458 4.914582 5.441778 21 C 8.495666 6.283434 6.501593 6.128406 6.734156 22 C 9.452853 7.360944 7.564906 7.320000 7.836868 23 C 9.557492 7.552611 7.597662 7.512107 7.872124 24 C 8.716408 6.711515 6.566827 6.564445 6.804965 25 C 7.673465 5.513206 5.313545 5.206445 5.503910 26 C 3.272108 2.526763 1.516911 2.515673 3.005898 27 C 3.979680 3.630198 2.524335 3.557449 3.574422 28 C 4.563798 4.767141 3.792832 4.698191 4.578835 29 C 4.595425 5.104092 4.332911 5.070867 5.084122 30 C 3.987308 4.385669 3.832032 4.403618 4.703262 31 C 3.276389 3.084967 2.547518 3.130451 3.707533 32 H 3.119892 4.447628 5.127865 6.640190 7.571823 33 H 1.077384 2.827669 3.677451 4.707321 5.882588 34 H 4.652843 2.617252 1.920180 2.505694 3.040658 35 H 4.650624 2.758513 2.158494 1.090114 2.155236 36 H 7.931891 5.586000 5.826710 4.937435 5.690520 37 H 8.646824 6.439111 6.792918 6.298283 7.021392 38 H 10.263959 8.222223 8.525318 8.251441 8.816782 39 H 9.039223 7.172740 6.907023 7.035365 7.137426 40 H 7.155749 5.029453 4.594321 4.575012 4.723075 41 H 4.471115 3.882941 2.718491 3.785192 3.665332 42 H 5.418768 6.151035 5.412202 6.114643 6.041171 43 H 4.457499 5.044655 4.676066 5.090825 5.453514 44 H 2.653066 1.086915 2.180420 2.667934 4.137288 45 H 3.279073 1.087603 2.157068 2.840148 4.205571 46 H 6.161886 4.167622 2.765954 2.155793 1.088097 47 H 6.755829 4.689157 3.499580 2.165697 1.088619 48 H 5.811348 4.236014 2.803075 2.164681 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.425409 0.000000 18 C 2.222775 1.367128 0.000000 19 C 7.717341 6.598695 5.686110 0.000000 20 C 3.586005 2.530527 1.466151 4.220049 0.000000 21 C 4.711685 3.019422 2.496238 3.709493 1.398137 22 C 5.962646 4.395017 3.763842 2.447144 2.416661 23 C 6.306150 5.195540 4.258304 1.427813 2.792237 24 C 5.521381 4.933850 3.752537 2.448202 2.416610 25 C 4.140991 3.756443 2.478203 3.711444 1.397559 26 C 3.835267 6.192562 5.728594 10.280586 6.745022 27 C 4.832323 7.195249 6.543433 10.566934 7.381753 28 C 6.074867 8.472256 7.887050 11.912199 8.757767 29 C 6.521072 8.908570 8.512577 12.927066 9.528911 30 C 5.824400 8.126215 7.909464 12.702168 9.051467 31 C 4.494983 6.773415 6.558170 11.442453 7.717280 32 H 7.039824 8.459075 7.685557 10.041005 7.979460 33 H 5.485213 7.208797 7.030520 11.452450 8.019824 34 H 2.503649 4.249306 3.238411 7.107525 3.831383 35 H 2.116673 4.255869 4.324773 9.777413 5.690271 36 H 3.480403 1.076056 2.205488 6.594705 2.930950 37 H 4.819565 2.726481 2.720140 4.572628 2.154180 38 H 6.850005 5.056388 4.635803 2.664717 3.396908 39 H 6.159555 5.870831 4.619178 2.667142 3.396641 40 H 3.755855 4.023306 2.673798 4.583905 2.142620 41 H 4.855592 7.116032 6.287208 9.838412 6.944578 42 H 7.578586 9.968323 9.584859 13.950855 10.597862 43 H 6.467112 8.670239 8.595822 13.570300 9.808510 44 H 3.050659 4.666880 4.602600 9.546720 5.747200 45 H 2.621852 3.920369 3.444856 7.860514 4.307028 46 H 2.745752 4.790404 4.148555 8.479580 5.022519 47 H 2.700171 4.528960 4.396953 9.376847 5.560224 48 H 3.427233 5.715104 5.378404 10.156603 6.479555 21 22 23 24 25 21 C 0.000000 22 C 1.381194 0.000000 23 C 2.404696 1.398172 0.000000 24 C 2.780672 2.419160 1.396987 0.000000 25 C 2.407823 2.781465 2.405197 1.382456 0.000000 26 C 8.010464 9.054329 9.017912 7.917455 6.705545 27 C 8.711357 9.629400 9.397462 8.181033 7.086222 28 C 10.088238 11.011404 10.762525 9.527814 8.452520 29 C 10.816251 11.836521 11.716782 10.542325 9.389604 30 C 10.267570 11.381456 11.422408 10.346370 9.112502 31 C 8.909770 10.042624 10.138062 9.111294 7.850406 32 H 8.859817 9.423021 9.178432 8.326381 7.691743 33 H 8.965878 10.018761 10.224564 9.407302 8.281564 34 H 5.161878 6.039036 5.864700 4.735503 3.559288 35 H 6.795800 8.059343 8.379485 7.516659 6.144851 36 H 2.916142 4.237655 5.263264 5.278214 4.283552 37 H 1.081002 2.127646 3.379901 3.861484 3.391662 38 H 2.141451 1.080256 2.149756 3.396617 3.861687 39 H 3.860971 3.396955 2.148863 1.080315 2.142152 40 H 3.384470 3.861223 3.385782 2.138433 1.079797 41 H 8.297474 9.103400 8.738235 7.465159 6.467997 42 H 11.891450 12.903211 12.758009 11.564086 10.430500 43 H 10.972657 12.136870 12.263512 11.238012 9.974244 44 H 6.688030 7.863575 8.214858 7.471911 6.225711 45 H 5.276180 6.330571 6.569914 5.821063 4.656938 46 H 6.378097 7.351726 7.219081 6.058850 4.838090 47 H 6.761569 7.902693 8.040250 7.066860 5.765453 48 H 7.788489 8.875654 8.857938 7.737321 6.466809 26 27 28 29 30 26 C 0.000000 27 C 1.390843 0.000000 28 C 2.398656 1.382612 0.000000 29 C 2.816027 2.424465 1.382412 0.000000 30 C 2.437074 2.783414 2.377692 1.387731 0.000000 31 C 1.389658 2.373258 2.711950 2.385199 1.380110 32 H 5.183494 5.182826 5.782358 6.348295 6.342704 33 H 3.340238 4.224859 4.646636 4.370500 3.508223 34 H 3.183016 3.590407 4.972397 5.854282 5.615973 35 H 2.705439 3.936474 4.874058 4.942966 4.030483 36 H 7.235969 8.264006 9.534047 9.935016 9.104296 37 H 8.304203 9.142915 10.501429 11.113284 10.441479 38 H 10.027496 10.649643 12.032244 12.824590 12.320967 39 H 8.147531 8.229555 9.529035 10.638371 10.582106 40 H 5.892436 6.152747 7.500103 8.492486 8.311949 41 H 2.140567 1.078112 2.142557 3.396468 3.861432 42 H 3.895370 3.394929 2.139103 1.079619 2.158967 43 H 3.399962 3.862728 3.372343 2.159775 1.079916 44 H 2.887010 4.182730 5.160533 5.220507 4.249728 45 H 3.444928 4.433608 5.670267 6.125476 5.453000 46 H 3.359185 3.616831 4.722794 5.487916 5.324354 47 H 3.998257 4.617603 5.529446 5.916083 5.449251 48 H 2.664536 3.043433 3.800998 4.218031 3.951747 31 32 33 34 35 31 C 0.000000 32 H 5.784927 0.000000 33 H 2.897889 4.150035 0.000000 34 H 4.418031 5.319473 5.200113 0.000000 35 H 2.795799 7.020207 4.412448 3.510863 0.000000 36 H 7.755275 9.303818 8.052713 5.284457 5.196719 37 H 9.066087 9.275693 9.017934 5.699312 6.814725 38 H 10.967982 10.217537 10.811882 7.063302 8.930255 39 H 9.418682 8.366550 9.793581 5.001656 8.048071 40 H 7.106829 7.202837 7.770107 2.753663 5.593352 41 H 3.357589 5.080157 4.917397 3.149792 4.415068 42 H 3.376613 7.039593 5.143385 6.903033 5.941015 43 H 2.128565 7.028482 3.755591 6.533559 4.520536 44 H 2.960267 5.149506 2.562770 3.526832 2.457738 45 H 4.132077 4.662042 3.720873 2.376759 3.251339 46 H 4.351161 7.430380 6.361097 2.581167 3.053565 47 H 4.501220 8.586114 6.690167 3.872759 2.513860 48 H 3.199961 7.619245 5.749623 3.675967 2.478450 36 37 38 39 40 36 H 0.000000 37 H 2.283527 0.000000 38 H 4.694987 2.453448 0.000000 39 H 6.291111 4.941749 4.287088 0.000000 40 H 4.752824 4.282705 4.941461 2.469766 0.000000 41 H 8.189368 8.841184 10.147769 7.409342 5.483204 42 H 10.990035 12.191787 13.895922 11.621783 9.513964 43 H 9.595162 11.060939 13.042084 11.528000 9.219979 44 H 5.530442 6.675787 8.660051 8.024356 5.823712 45 H 4.820599 5.442229 7.169107 6.360970 4.323188 46 H 5.807041 6.822088 8.376487 6.278664 3.953192 47 H 5.430800 6.959980 8.834548 7.472900 5.096819 48 H 6.718916 8.081142 9.867301 7.989637 5.618391 41 42 43 44 45 41 H 0.000000 42 H 4.275929 0.000000 43 H 4.940800 2.519933 0.000000 44 H 4.640669 6.229934 4.702389 0.000000 45 H 4.474394 7.182397 6.118840 1.768791 0.000000 46 H 3.382026 6.440493 6.187212 4.648653 4.319715 47 H 4.731608 6.820511 6.074857 4.775411 4.899777 48 H 3.324450 5.108102 4.707136 4.427836 4.770883 46 47 48 46 H 0.000000 47 H 1.770494 0.000000 48 H 1.767593 1.767883 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393420 0.0703520 0.0656438 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.7055252709 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.6657027243 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65150.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= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2243 264. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2407 1384. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54787844 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 -0.000000285 0.000000531 -0.000000617 2 9 0.000000996 0.000001051 0.000000245 3 9 0.000001052 0.000000747 0.000000420 4 8 0.000000116 -0.000000019 0.000000092 5 7 0.000000658 0.000000171 0.000000640 6 7 0.000000819 -0.000000587 0.000000925 7 7 0.000001117 -0.000000226 0.000001215 8 7 -0.000000482 -0.000000074 -0.000000282 9 7 -0.000002049 -0.000002291 -0.000000475 10 6 0.000001013 -0.000000551 0.000001290 11 6 0.000001072 0.000000087 0.000000980 12 6 0.000000417 -0.000000011 0.000000341 13 6 0.000000320 0.000000506 0.000000084 14 6 0.000000143 0.000000606 -0.000000298 15 6 -0.000000049 0.000000853 -0.000000535 16 6 -0.000000288 0.000000396 -0.000000496 17 6 -0.000000539 0.000000019 -0.000000658 18 6 -0.000000721 -0.000000289 -0.000000397 19 6 -0.000001932 -0.000001967 -0.000000583 20 6 -0.000001039 -0.000000639 -0.000000591 21 6 -0.000001219 -0.000000890 -0.000000670 22 6 -0.000001475 -0.000001330 -0.000000573 23 6 -0.000001613 -0.000001452 -0.000000547 24 6 -0.000001421 -0.000001246 -0.000000516 25 6 -0.000001110 -0.000000886 -0.000000376 26 6 0.000000715 0.000000612 0.000000182 27 6 0.000000683 0.000000565 0.000000296 28 6 0.000000895 0.000000884 0.000000466 29 6 0.000001346 0.000001165 0.000000451 30 6 0.000001297 0.000001235 0.000000439 31 6 0.000000972 0.000000978 0.000000292 32 1 0.000001025 -0.000000816 0.000001414 33 1 0.000001390 0.000000405 0.000000960 34 1 -0.000000138 -0.000000137 -0.000000044 35 1 0.000000303 0.000000892 -0.000000261 36 1 -0.000000841 -0.000000050 -0.000000739 37 1 -0.000001202 -0.000000746 -0.000000601 38 1 -0.000001683 -0.000001504 -0.000000616 39 1 -0.000001427 -0.000001415 -0.000000409 40 1 -0.000000918 -0.000000675 -0.000000429 41 1 0.000000456 0.000000315 0.000000237 42 1 0.000001540 0.000001385 0.000000565 43 1 0.000001513 0.000001520 0.000000463 44 1 0.000000633 0.000000360 0.000000323 45 1 0.000000240 -0.000000127 0.000000293 46 1 -0.000000257 0.000000568 -0.000000583 47 1 -0.000000234 0.000001031 -0.000000834 48 1 0.000000193 0.000001047 -0.000000485 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002291 RMS 0.000000861 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 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= -4.46D-11 DEPred=-6.48D-12 R= 6.88D+00 Trust test= 6.88D+00 RLast= 7.81D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 0 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 ITU= -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00173 0.00196 0.00310 0.00371 0.00691 Eigenvalues --- 0.00860 0.01142 0.01376 0.01700 0.01776 Eigenvalues --- 0.01839 0.01878 0.01945 0.02113 0.02127 Eigenvalues --- 0.02183 0.02194 0.02222 0.02231 0.02237 Eigenvalues --- 0.02247 0.02257 0.02267 0.02281 0.02296 Eigenvalues --- 0.02310 0.02319 0.02320 0.02335 0.02404 Eigenvalues --- 0.02503 0.02589 0.02658 0.03770 0.04565 Eigenvalues --- 0.04861 0.05001 0.05392 0.05463 0.05590 Eigenvalues --- 0.05706 0.06019 0.06601 0.06758 0.07133 Eigenvalues --- 0.07617 0.08081 0.08322 0.09526 0.12798 Eigenvalues --- 0.15292 0.15551 0.15887 0.15922 0.15996 Eigenvalues --- 0.16001 0.16001 0.16003 0.16006 0.16021 Eigenvalues --- 0.16031 0.16130 0.16233 0.16700 0.17182 Eigenvalues --- 0.19021 0.19625 0.20968 0.22059 0.22245 Eigenvalues --- 0.22712 0.23006 0.23139 0.23777 0.24111 Eigenvalues --- 0.24488 0.24647 0.24897 0.25001 0.25008 Eigenvalues --- 0.25607 0.25786 0.26023 0.26425 0.27438 Eigenvalues --- 0.29720 0.29863 0.30634 0.30965 0.32535 Eigenvalues --- 0.33769 0.34294 0.34803 0.34988 0.35047 Eigenvalues --- 0.35136 0.35329 0.35526 0.35894 0.35955 Eigenvalues --- 0.35992 0.36022 0.36034 0.36084 0.36179 Eigenvalues --- 0.36504 0.36575 0.36637 0.37341 0.38356 Eigenvalues --- 0.39233 0.41306 0.41933 0.42929 0.43212 Eigenvalues --- 0.43499 0.44250 0.46140 0.46472 0.47200 Eigenvalues --- 0.47266 0.47540 0.48007 0.48353 0.48635 Eigenvalues --- 0.48856 0.50051 0.51082 0.52332 0.52822 Eigenvalues --- 0.53079 0.53695 0.54955 0.56202 0.60955 Eigenvalues --- 0.64658 0.68365 1.29424 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 175 174 173 172 171 170 169 168 167 166 RFO step: Lambda=-3.27119609D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72891029D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005434 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27545 -0.00000 0.00000 -0.00000 -0.00000 3.27545 R2 3.23734 0.00000 0.00000 0.00000 0.00000 3.23734 R3 2.56532 -0.00000 0.00000 -0.00000 -0.00000 2.56532 R4 2.53478 0.00000 0.00000 0.00000 0.00000 2.53478 R5 2.65006 0.00000 0.00000 0.00000 0.00000 2.65006 R6 1.83392 -0.00000 0.00000 -0.00000 -0.00000 1.83392 R7 2.54774 0.00000 0.00000 0.00000 0.00000 2.54775 R8 2.54093 -0.00000 0.00000 -0.00000 -0.00000 2.54093 R9 2.72097 0.00000 0.00000 0.00000 0.00000 2.72097 R10 2.49165 -0.00000 0.00000 -0.00000 -0.00000 2.49165 R11 2.56303 0.00000 0.00000 0.00000 0.00000 2.56303 R12 2.48691 -0.00000 0.00000 -0.00000 -0.00000 2.48691 R13 2.45779 0.00000 0.00000 0.00000 0.00000 2.45779 R14 2.60049 -0.00000 0.00000 -0.00000 -0.00000 2.60049 R15 2.18994 0.00000 0.00000 -0.00000 -0.00000 2.18994 R16 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R17 2.03596 -0.00000 0.00000 -0.00000 -0.00000 2.03596 R18 2.92436 -0.00000 0.00000 -0.00000 -0.00000 2.92436 R19 2.05397 -0.00000 0.00000 0.00000 0.00000 2.05397 R20 2.05527 0.00000 0.00000 0.00000 0.00000 2.05527 R21 2.95011 0.00000 0.00000 0.00000 0.00000 2.95011 R22 2.86655 -0.00000 0.00000 -0.00000 -0.00000 2.86655 R23 2.88940 -0.00000 0.00000 -0.00000 -0.00000 2.88940 R24 2.83308 0.00000 0.00000 -0.00000 -0.00000 2.83308 R25 2.06002 -0.00000 0.00000 -0.00000 -0.00000 2.06002 R26 2.05621 -0.00000 0.00000 -0.00000 -0.00000 2.05621 R27 2.05719 0.00000 0.00000 0.00000 0.00000 2.05719 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58350 -0.00000 0.00000 -0.00000 -0.00000 2.58350 R30 2.03345 0.00000 0.00000 0.00000 0.00000 2.03345 R31 2.77062 -0.00000 0.00000 -0.00000 -0.00000 2.77062 R32 2.69818 0.00000 0.00000 0.00000 0.00000 2.69818 R33 2.64210 -0.00000 0.00000 -0.00000 -0.00000 2.64210 R34 2.64100 -0.00000 0.00000 -0.00000 -0.00000 2.64100 R35 2.61008 0.00000 0.00000 0.00000 0.00000 2.61008 R36 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 R37 2.64216 -0.00000 0.00000 -0.00000 -0.00000 2.64216 R38 2.04139 -0.00000 0.00000 -0.00000 -0.00000 2.04139 R39 2.63992 -0.00000 0.00000 0.00000 0.00000 2.63992 R40 2.61246 -0.00000 0.00000 -0.00000 -0.00000 2.61246 R41 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R42 2.04052 0.00000 0.00000 0.00000 0.00000 2.04052 R43 2.62831 -0.00000 0.00000 -0.00000 -0.00000 2.62831 R44 2.62607 -0.00000 0.00000 0.00000 0.00000 2.62607 R45 2.61276 -0.00000 0.00000 -0.00000 -0.00000 2.61276 R46 2.03734 -0.00000 0.00000 -0.00000 -0.00000 2.03734 R47 2.61238 -0.00000 0.00000 -0.00000 -0.00000 2.61238 R48 2.62243 -0.00000 0.00000 0.00000 0.00000 2.62243 R49 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60803 -0.00000 0.00000 -0.00000 -0.00000 2.60803 R51 2.04074 0.00000 0.00000 0.00000 0.00000 2.04075 A1 1.56128 -0.00000 0.00000 0.00000 0.00000 1.56128 A2 1.86094 -0.00000 0.00000 0.00000 0.00000 1.86094 A3 1.91584 0.00000 0.00000 0.00000 0.00000 1.91584 A4 2.12337 -0.00000 0.00000 -0.00000 -0.00000 2.12337 A5 2.24138 -0.00000 0.00000 -0.00000 -0.00000 2.24138 A6 1.78269 -0.00000 0.00000 -0.00000 -0.00000 1.78269 A7 1.78443 0.00000 0.00000 0.00000 0.00000 1.78443 A8 1.95915 0.00000 0.00000 -0.00000 -0.00000 1.95915 A9 2.01394 -0.00000 0.00000 -0.00000 -0.00000 2.01394 A10 2.12032 0.00000 0.00000 -0.00000 -0.00000 2.12032 A11 2.14890 0.00000 0.00000 0.00000 0.00000 2.14890 A12 1.92785 -0.00000 0.00000 -0.00000 -0.00000 1.92785 A13 2.13772 0.00000 0.00000 0.00000 0.00000 2.13772 A14 2.21756 -0.00000 0.00000 -0.00000 -0.00000 2.21756 A15 1.97336 0.00000 0.00000 0.00000 0.00000 1.97336 A16 1.88252 -0.00000 0.00000 -0.00000 -0.00000 1.88252 A17 1.88178 -0.00000 0.00000 -0.00000 -0.00000 1.88178 A18 1.92858 -0.00000 0.00000 -0.00000 -0.00000 1.92858 A19 1.89594 -0.00000 0.00000 -0.00000 -0.00000 1.89594 A20 1.90001 0.00000 0.00000 0.00000 0.00000 1.90001 A21 1.91750 0.00000 0.00000 -0.00000 -0.00000 1.91750 A22 1.92777 0.00000 0.00000 -0.00000 -0.00000 1.92777 A23 1.86460 -0.00000 0.00000 0.00000 0.00000 1.86460 A24 1.90197 -0.00000 0.00000 -0.00000 -0.00000 1.90196 A25 1.93874 0.00000 0.00000 0.00000 0.00000 1.93875 A26 1.91326 0.00000 0.00000 0.00000 0.00000 1.91326 A27 1.93988 0.00000 0.00000 -0.00000 -0.00000 1.93988 A28 1.91813 -0.00000 0.00000 -0.00000 -0.00000 1.91813 A29 1.87935 -0.00000 0.00000 0.00000 0.00000 1.87935 A30 1.91655 0.00000 0.00000 0.00000 0.00000 1.91655 A31 1.91307 0.00000 0.00000 0.00000 0.00000 1.91307 A32 1.89601 0.00000 0.00000 0.00000 0.00000 1.89601 A33 1.91589 0.00000 0.00000 0.00000 0.00000 1.91589 A34 1.92905 -0.00000 0.00000 -0.00000 -0.00000 1.92905 A35 1.92775 0.00000 0.00000 0.00000 0.00000 1.92775 A36 1.89987 -0.00000 0.00000 -0.00000 -0.00000 1.89987 A37 1.89543 -0.00000 0.00000 -0.00000 -0.00000 1.89542 A38 1.89522 0.00000 0.00000 0.00000 0.00000 1.89522 A39 1.98525 -0.00000 0.00000 0.00000 0.00000 1.98525 A40 2.14614 0.00000 0.00000 0.00000 0.00000 2.14614 A41 2.15178 0.00000 0.00000 -0.00000 -0.00000 2.15178 A42 1.92914 0.00000 0.00000 -0.00000 -0.00000 1.92914 A43 2.10859 0.00000 0.00000 0.00000 0.00000 2.10859 A44 2.24521 -0.00000 0.00000 -0.00000 -0.00000 2.24521 A45 1.98990 -0.00000 0.00000 0.00000 0.00000 1.98991 A46 2.08527 0.00000 0.00000 0.00000 0.00000 2.08527 A47 2.20796 -0.00000 0.00000 -0.00000 -0.00000 2.20796 A48 2.11620 -0.00000 0.00000 -0.00000 -0.00000 2.11620 A49 2.09149 0.00000 0.00000 -0.00000 -0.00000 2.09149 A50 2.07549 0.00000 0.00000 0.00000 0.00000 2.07549 A51 2.10841 -0.00000 0.00000 -0.00000 -0.00000 2.10840 A52 2.09659 -0.00000 0.00000 -0.00000 -0.00000 2.09659 A53 2.07805 0.00000 0.00000 0.00000 0.00000 2.07806 A54 2.09106 -0.00000 0.00000 -0.00000 -0.00000 2.09106 A55 2.10181 0.00000 0.00000 0.00000 0.00000 2.10181 A56 2.09028 0.00000 0.00000 0.00000 0.00000 2.09028 A57 2.09400 0.00000 0.00000 0.00000 0.00000 2.09400 A58 2.09695 -0.00000 0.00000 -0.00000 -0.00000 2.09695 A59 2.09222 -0.00000 0.00000 0.00000 0.00000 2.09223 A60 2.09169 0.00000 0.00000 -0.00000 -0.00000 2.09169 A61 2.09049 -0.00000 0.00000 -0.00000 -0.00000 2.09049 A62 2.10100 0.00000 0.00000 0.00000 0.00000 2.10100 A63 2.10747 0.00000 0.00000 -0.00000 -0.00000 2.10747 A64 2.08015 -0.00000 0.00000 -0.00000 -0.00000 2.08015 A65 2.09555 -0.00000 0.00000 0.00000 0.00000 2.09555 A66 2.10180 0.00000 0.00000 0.00000 0.00000 2.10181 A67 2.13590 -0.00000 0.00000 -0.00000 -0.00000 2.13590 A68 2.04547 0.00000 0.00000 0.00000 0.00000 2.04547 A69 2.08975 -0.00000 0.00000 -0.00000 -0.00000 2.08975 A70 2.08893 0.00000 0.00000 0.00000 0.00000 2.08893 A71 2.10449 0.00000 0.00000 0.00000 0.00000 2.10449 A72 2.07042 -0.00000 0.00000 -0.00000 -0.00000 2.07042 A73 2.07429 -0.00000 0.00000 -0.00000 -0.00000 2.07429 A74 2.13847 0.00000 0.00000 0.00000 0.00000 2.13847 A75 2.06400 -0.00000 0.00000 -0.00000 -0.00000 2.06400 A76 2.09697 0.00000 0.00000 0.00000 0.00000 2.09697 A77 2.12219 0.00000 0.00000 0.00000 0.00000 2.12219 A78 2.07743 -0.00000 0.00000 0.00000 0.00000 2.07743 A79 2.12314 0.00000 0.00000 0.00000 0.00000 2.12314 A80 2.08261 -0.00000 0.00000 -0.00000 -0.00000 2.08261 A81 2.07537 -0.00000 0.00000 -0.00000 -0.00000 2.07537 A82 2.05636 0.00000 0.00000 0.00000 0.00000 2.05636 A83 2.15123 0.00000 0.00000 -0.00000 -0.00000 2.15123 A84 3.14006 -0.00000 0.00000 -0.00000 -0.00000 3.14006 A85 3.14322 -0.00000 0.00000 -0.00000 -0.00000 3.14321 D1 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00011 D2 3.13485 0.00000 0.00000 0.00001 0.00001 3.13486 D3 0.00582 -0.00000 0.00000 -0.00000 -0.00000 0.00582 D4 -3.11403 -0.00000 0.00000 0.00001 0.00001 -3.11403 D5 1.19292 -0.00000 0.00000 0.00001 0.00001 1.19293 D6 -0.90579 0.00000 0.00000 0.00001 0.00001 -0.90578 D7 -2.98557 -0.00000 0.00000 0.00001 0.00001 -2.98556 D8 0.00637 0.00000 0.00000 0.00000 0.00000 0.00637 D9 3.07666 0.00000 0.00000 -0.00000 -0.00000 3.07665 D10 -0.00848 0.00000 0.00000 -0.00000 -0.00000 -0.00848 D11 -3.13962 -0.00000 0.00000 -0.00000 -0.00000 -3.13962 D12 -3.07259 0.00000 0.00000 0.00000 0.00000 -3.07259 D13 0.07945 0.00000 0.00000 0.00000 0.00000 0.07946 D14 -1.38410 -0.00000 0.00000 0.00000 0.00000 -1.38410 D15 2.76128 -0.00000 0.00000 0.00000 0.00000 2.76128 D16 0.71209 0.00000 0.00000 0.00000 0.00000 0.71209 D17 1.67181 -0.00000 0.00000 -0.00000 -0.00000 1.67181 D18 -0.46600 -0.00000 0.00000 -0.00000 -0.00000 -0.46600 D19 -2.51518 0.00000 0.00000 -0.00000 -0.00000 -2.51518 D20 -0.00246 -0.00000 0.00000 -0.00000 -0.00000 -0.00246 D21 3.13093 -0.00000 0.00000 -0.00000 -0.00000 3.13092 D22 -0.00238 0.00000 0.00000 0.00000 0.00000 -0.00238 D23 -3.13562 0.00000 0.00000 0.00000 0.00000 -3.13562 D24 0.00638 -0.00000 0.00000 -0.00000 -0.00000 0.00638 D25 3.13693 -0.00000 0.00000 -0.00000 -0.00000 3.13693 D26 -0.00567 -0.00000 0.00000 -0.00000 -0.00000 -0.00567 D27 -3.14060 -0.00000 0.00000 -0.00001 -0.00001 -3.14061 D28 0.01041 -0.00000 0.00000 0.00000 0.00000 0.01041 D29 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-0.00000 -0.00000 -0.00302 D121 3.11986 -0.00000 0.00000 -0.00000 -0.00000 3.11986 D122 0.00151 -0.00000 0.00000 -0.00000 -0.00000 0.00151 D123 -0.01739 -0.00000 0.00000 -0.00000 -0.00000 -0.01739 D124 -3.13574 0.00000 0.00000 0.00000 0.00000 -3.13574 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 0.000054 0.000004 NO Predicted change in Energy=-2.554477D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901141 8.086295 6.690736 2 9 0 -1.728375 11.014372 3.034125 3 9 0 2.309246 9.219959 -0.088450 4 8 0 1.183030 8.321566 4.465793 5 7 0 1.082091 11.276541 4.991514 6 7 0 2.353290 11.065681 5.388073 7 7 0 2.189090 12.999851 4.228910 8 7 0 -0.473188 7.322531 6.508626 9 7 0 3.562747 4.012973 12.045123 10 6 0 2.973030 12.125806 4.907900 11 6 0 1.006447 12.426902 4.299482 12 6 0 0.044181 10.308588 5.234527 13 6 0 0.064052 9.132852 4.228538 14 6 0 -1.251562 8.307412 4.386440 15 6 0 -1.243519 7.077572 3.477986 16 6 0 -1.419504 7.883118 5.814508 17 6 0 -2.169781 7.365910 8.062216 18 6 0 -0.873565 7.026032 7.791394 19 6 0 2.812853 4.525956 11.325763 20 6 0 0.072007 6.389150 8.713279 21 6 0 -0.186708 6.321790 10.085619 22 6 0 0.705742 5.710520 10.944443 23 6 0 1.886734 5.156812 10.440905 24 6 0 2.159034 5.224958 9.072409 25 6 0 1.257259 5.835889 8.221087 26 6 0 0.181203 9.636757 2.802573 27 6 0 1.215637 9.197581 1.983114 28 6 0 1.303590 9.659268 0.682835 29 6 0 0.394444 10.553040 0.148339 30 6 0 -0.638785 11.002661 0.958323 31 6 0 -0.723227 10.538852 2.255418 32 1 0 4.028604 12.277140 5.059663 33 1 0 0.081361 12.794392 3.887266 34 1 0 1.035054 7.887702 5.321172 35 1 0 -2.084292 8.956762 4.115787 36 1 0 -2.728236 7.215793 8.969679 37 1 0 -1.085680 6.764922 10.490649 38 1 0 0.501085 5.664487 12.004136 39 1 0 3.072559 4.797588 8.685231 40 1 0 1.460687 5.884118 7.161722 41 1 0 1.945499 8.504579 2.369606 42 1 0 0.500685 10.889591 -0.871967 43 1 0 -1.373833 11.707982 0.599931 44 1 0 -0.910529 10.826668 5.195703 45 1 0 0.187951 9.910934 6.236566 46 1 0 -0.383966 6.452754 3.711927 47 1 0 -2.151499 6.493586 3.618070 48 1 0 -1.181161 7.376818 2.433268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829059 0.000000 3 F 8.625004 5.410432 0.000000 4 O 4.656842 4.216297 4.776673 0.000000 5 N 5.378769 3.434942 5.616180 3.003073 0.000000 6 N 6.179216 4.712079 5.779354 3.122543 1.348209 7 N 7.490932 4.551502 5.739479 4.791098 2.185591 8 N 2.551755 5.222771 7.406996 2.813236 4.511620 9 N 9.329699 12.578301 13.263015 9.037327 10.424321 10 C 7.348608 5.181653 5.817910 4.227506 2.074583 11 C 6.310960 3.328006 5.588893 4.112496 1.344604 12 C 3.966618 2.912362 5.886401 2.415820 1.439877 13 C 3.993754 2.859988 4.866710 1.402351 2.492778 14 C 2.842496 3.063289 5.791092 2.435926 3.824628 15 C 3.753264 3.991302 5.470962 2.900245 5.032948 16 C 1.733293 4.198890 7.108842 2.963858 4.295418 17 C 1.713126 6.227986 9.483277 5.008880 5.941121 18 C 2.539030 6.266511 8.776989 4.119176 5.452590 19 C 8.173691 11.466192 12.351986 8.007632 9.417465 20 C 3.976254 7.542337 9.512579 4.796847 6.225624 21 C 4.691147 8.609334 10.869262 6.120272 7.218678 22 C 6.062008 9.830000 11.688119 7.001305 8.158406 23 C 6.750510 10.111400 11.294024 6.798001 8.233735 24 C 6.282117 9.224431 9.995196 5.635821 7.378019 25 C 4.969768 7.914245 9.033660 4.504035 6.329417 26 C 5.198325 2.365994 3.613904 2.345141 2.879575 27 C 6.351734 3.615600 2.342618 2.632900 3.659287 28 C 7.499925 4.069113 1.341349 4.014318 4.607532 29 C 7.729727 3.612056 2.345131 4.923592 4.944963 30 C 6.817917 2.344418 3.600645 4.775942 4.393524 31 C 5.516374 1.357507 4.053282 3.665506 3.359997 32 H 8.261050 6.232190 6.229416 4.908822 3.112520 33 H 6.238665 2.677959 5.791923 4.642687 2.127134 34 H 4.172382 4.758486 5.715111 0.970468 3.405160 35 H 2.838189 2.351686 6.086711 3.346844 4.021723 36 H 2.445661 7.117565 10.556639 6.066772 6.843542 37 H 4.413759 8.606429 11.378491 6.623373 7.436021 38 H 6.758145 10.679553 12.733478 8.021953 9.000532 39 H 7.104837 9.676382 9.854821 5.813123 7.718960 40 H 4.908866 7.316194 8.025764 3.645035 5.825064 41 H 6.506692 4.498666 2.585754 2.238046 3.911988 42 H 8.753591 4.499093 2.583111 5.962552 5.904928 43 H 7.248944 2.555797 4.497688 5.740231 5.050119 44 H 3.702337 2.318733 6.393023 3.345339 2.052953 45 H 3.616362 3.891723 6.706949 2.579130 2.052930 46 H 4.228230 4.803666 5.417904 2.552694 5.201498 47 H 3.541181 4.577939 6.408560 3.896053 5.934569 48 H 4.646259 3.727234 4.683927 3.257776 5.184089 6 7 8 9 10 6 N 0.000000 7 N 2.260892 0.000000 8 N 4.822426 6.672090 0.000000 9 N 9.773423 11.989332 7.608860 0.000000 10 C 1.318526 1.356297 6.124557 10.821543 0.000000 11 C 2.202711 1.316014 5.755367 11.718525 2.080452 12 C 2.434902 3.585358 3.287482 9.919642 3.462243 13 C 3.212625 4.412422 2.960522 9.977627 4.228648 14 C 4.648255 5.820815 2.465670 10.013751 5.718325 15 C 5.700041 6.886224 3.136589 10.290180 6.731167 16 C 4.954243 6.458872 1.300605 8.866872 6.173872 17 C 6.426314 8.089207 2.300859 7.743876 7.684714 18 C 5.701517 7.599845 1.376120 6.844969 7.008461 19 C 8.845076 11.070740 6.467125 1.158867 9.948485 20 C 6.175045 8.263956 2.455389 5.378909 7.470346 21 C 7.143040 9.194669 3.725377 4.819617 8.395196 22 C 7.890843 10.021629 4.864661 3.500806 9.095952 23 C 7.788678 10.009672 5.071724 2.586678 8.964433 24 C 6.908408 9.160204 4.231003 3.503762 8.101076 25 C 6.047972 8.253976 2.852556 4.823023 7.313285 26 C 3.666687 4.168507 4.417997 11.335189 4.292094 27 C 4.046949 4.521998 5.181525 11.559979 4.496366 28 C 5.021865 4.951591 6.523582 12.887437 5.169334 29 C 5.617356 5.085145 7.186253 13.940736 5.637031 30 C 5.345948 4.762603 6.661579 13.763203 5.468621 31 C 4.422220 4.293341 5.338260 12.521781 4.818340 32 H 2.093362 2.143891 6.849364 10.830981 1.077111 33 H 3.225295 2.145101 6.092645 12.481347 3.138543 34 H 3.441187 5.353401 2.001064 8.161757 4.678469 35 H 5.075271 5.883974 3.315425 10.918080 6.020531 36 H 7.312417 8.950436 3.339673 7.700187 8.550481 37 H 7.507284 9.423790 4.067257 5.621164 8.739524 38 H 8.739328 10.821786 5.822280 3.478930 9.910385 39 H 7.118819 9.376376 4.866752 3.484937 8.245054 40 H 5.548979 7.730822 2.497087 5.636261 6.806289 41 H 3.979532 4.870710 4.937486 10.789145 4.540049 42 H 6.530792 5.772595 8.255029 14.950429 6.406838 43 H 6.101663 5.247174 7.413233 14.648393 6.134198 44 H 3.278208 3.907052 3.767494 10.646652 4.105195 45 H 2.596550 4.192451 2.685322 8.939493 3.798378 46 H 5.619708 7.053535 2.930187 9.537884 6.699500 47 H 6.658084 7.845082 3.443718 10.479565 7.723106 48 H 5.901773 6.797163 4.136752 11.234228 6.777463 11 12 13 14 15 11 C 0.000000 12 C 2.507492 0.000000 13 C 3.426939 1.547503 0.000000 14 C 4.698550 2.530397 1.561129 0.000000 15 C 5.861104 3.896546 2.548969 1.529006 0.000000 16 C 5.369033 2.891653 2.505608 1.499202 2.477742 17 C 7.061178 4.642931 4.775896 3.903957 4.685751 18 C 6.700544 4.260869 4.244026 3.657666 4.329550 19 C 10.726448 8.843503 8.896629 8.886680 9.195243 20 C 7.537190 5.240657 5.257459 4.914580 5.441767 21 C 8.495610 6.283388 6.501565 6.128397 6.734157 22 C 9.452815 7.360913 7.564886 7.319992 7.836863 23 C 9.557519 7.552627 7.597669 7.512105 7.872105 24 C 8.716495 6.711575 6.566862 6.564449 6.804933 25 C 7.673548 5.513269 5.313582 5.206450 5.503878 26 C 3.272106 2.526763 1.516911 2.515673 3.005901 27 C 3.979679 3.630198 2.524335 3.557450 3.574427 28 C 4.563796 4.767140 3.792832 4.698192 4.578841 29 C 4.595422 5.104092 4.332911 5.070867 5.084128 30 C 3.987305 4.385669 3.832032 4.403618 4.703268 31 C 3.276386 3.084968 2.547517 3.130451 3.707538 32 H 3.119893 4.447628 5.127864 6.640190 7.571822 33 H 1.077384 2.827670 3.677451 4.707319 5.882589 34 H 4.652849 2.617256 1.920181 2.505692 3.040648 35 H 4.650622 2.758516 2.158494 1.090113 2.155236 36 H 7.931851 5.585969 5.826698 4.937436 5.690534 37 H 8.646708 6.439019 6.792865 6.298266 7.021403 38 H 10.263885 8.222168 8.525285 8.251430 8.816784 39 H 9.039361 7.172835 6.907080 7.035374 7.137384 40 H 7.155891 5.029564 4.594392 4.575024 4.723026 41 H 4.471114 3.882941 2.718491 3.785194 3.665336 42 H 5.418765 6.151035 5.412202 6.114644 6.041178 43 H 4.457495 5.044655 4.676066 5.090823 5.453520 44 H 2.653066 1.086915 2.180419 2.667932 4.137288 45 H 3.279074 1.087603 2.157068 2.840149 4.205569 46 H 6.161892 4.167623 2.765959 2.155793 1.088097 47 H 6.755826 4.689156 3.499580 2.165697 1.088619 48 H 5.811346 4.236012 2.803070 2.164681 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.425410 0.000000 18 C 2.222774 1.367128 0.000000 19 C 7.717339 6.598691 5.686108 0.000000 20 C 3.586004 2.530526 1.466151 4.220047 0.000000 21 C 4.711680 3.019425 2.496237 3.709493 1.398137 22 C 5.962641 4.395018 3.763841 2.447144 2.416661 23 C 6.306148 5.195536 4.258303 1.427813 2.792236 24 C 5.521383 4.933843 3.752536 2.448201 2.416609 25 C 4.140994 3.756435 2.478202 3.711443 1.397559 26 C 3.835266 6.192553 5.728591 10.280595 6.745022 27 C 4.832324 7.195245 6.543432 10.566942 7.381754 28 C 6.074867 8.472252 7.887049 11.912207 8.757768 29 C 6.521071 8.908564 8.512575 12.927075 9.528912 30 C 5.824397 8.126204 7.909460 12.702178 9.051467 31 C 4.494980 6.773402 6.558165 11.442462 7.717279 32 H 7.039823 8.459047 7.685554 10.041062 7.979473 33 H 5.485205 7.208763 7.030510 11.452481 8.019826 34 H 2.503649 4.249300 3.238409 7.107533 3.831384 35 H 2.116673 4.255869 4.324773 9.777414 5.690272 36 H 3.480404 1.076056 2.205487 6.594696 2.930946 37 H 4.819554 2.726490 2.720137 4.572630 2.154179 38 H 6.849999 5.056392 4.635802 2.664717 3.396907 39 H 6.159560 5.870823 4.619177 2.667141 3.396641 40 H 3.755861 4.023295 2.673796 4.583906 2.142620 41 H 4.855595 7.116031 6.287209 9.838419 6.944580 42 H 7.578585 9.968317 9.584856 13.950864 10.597862 43 H 6.467108 8.670226 8.595817 13.570310 9.808509 44 H 3.050649 4.666846 4.602587 9.546737 5.747198 45 H 2.621848 3.920338 3.444846 7.860536 4.307031 46 H 2.745747 4.790407 4.148542 8.479546 5.022497 47 H 2.700177 4.528987 4.396959 9.376828 5.560220 48 H 3.427234 5.715115 5.378399 10.156576 6.479542 21 22 23 24 25 21 C 0.000000 22 C 1.381194 0.000000 23 C 2.404696 1.398172 0.000000 24 C 2.780673 2.419161 1.396987 0.000000 25 C 2.407824 2.781466 2.405197 1.382456 0.000000 26 C 8.010438 9.054310 9.017918 7.917488 6.705579 27 C 8.711333 9.629382 9.397468 8.181065 7.086255 28 C 10.088215 11.011386 10.762531 9.527845 8.452551 29 C 10.816227 11.836502 11.716788 10.542356 9.389634 30 C 10.267543 11.381436 11.422414 10.346402 9.112533 31 C 8.909742 10.042604 10.138069 9.111326 7.850439 32 H 8.859756 9.422980 9.178477 8.326506 7.691857 33 H 8.965825 10.018725 10.224587 9.407378 8.281637 34 H 5.161854 6.039018 5.864706 4.735537 3.559328 35 H 6.795793 8.059337 8.379486 7.516666 6.144859 36 H 2.916150 4.237658 5.263255 5.278199 4.283537 37 H 1.081002 2.127648 3.379902 3.861484 3.391662 38 H 2.141451 1.080256 2.149756 3.396617 3.861688 39 H 3.860971 3.396955 2.148863 1.080315 2.142152 40 H 3.384470 3.861224 3.385783 2.138434 1.079798 41 H 8.297453 9.103383 8.738241 7.465191 6.468030 42 H 11.891425 12.903192 12.758015 11.564117 10.430529 43 H 10.972630 12.136849 12.263518 11.238044 9.974274 44 H 6.687983 7.863544 8.214870 7.471962 6.225763 45 H 5.276129 6.330537 6.569932 5.821129 4.657009 46 H 6.378088 7.351711 7.219050 6.058803 4.838044 47 H 6.761591 7.902706 8.040235 7.066819 5.765411 48 H 7.788485 8.875644 8.857915 7.737286 6.466777 26 27 28 29 30 26 C 0.000000 27 C 1.390842 0.000000 28 C 2.398655 1.382612 0.000000 29 C 2.816027 2.424465 1.382412 0.000000 30 C 2.437074 2.783414 2.377692 1.387731 0.000000 31 C 1.389658 2.373258 2.711950 2.385199 1.380110 32 H 5.183490 5.182820 5.782350 6.348286 6.342696 33 H 3.340238 4.224859 4.646636 4.370499 3.508222 34 H 3.183017 3.590407 4.972397 5.854282 5.615973 35 H 2.705437 3.936473 4.874055 4.942963 4.030480 36 H 7.235959 8.264001 9.534043 9.935009 9.104285 37 H 8.304151 9.142868 10.501383 11.113235 10.441426 38 H 10.027463 10.649611 12.032212 12.824557 12.320932 39 H 8.147586 8.229609 9.529088 10.638424 10.582160 40 H 5.892501 6.152810 7.500161 8.492542 8.312005 41 H 2.140567 1.078112 2.142557 3.396468 3.861432 42 H 3.895370 3.394929 2.139103 1.079619 2.158967 43 H 3.399962 3.862728 3.372343 2.159775 1.079916 44 H 2.887012 4.182731 5.160535 5.220509 4.249730 45 H 3.444928 4.433607 5.670265 6.125476 5.453000 46 H 3.359198 3.616849 4.722814 5.487935 5.324370 47 H 3.998257 4.617604 5.529447 5.916082 5.449248 48 H 2.664535 3.043428 3.800997 4.218035 3.951755 31 32 33 34 35 31 C 0.000000 32 H 5.784922 0.000000 33 H 2.897887 4.150035 0.000000 34 H 4.418031 5.319483 5.200118 0.000000 35 H 2.795796 7.020207 4.412446 3.510863 0.000000 36 H 7.755262 9.303782 8.052672 5.284450 5.196721 37 H 9.066032 9.275562 9.017824 5.699266 6.814708 38 H 10.967947 10.217450 10.811812 7.063272 8.930246 39 H 9.418737 8.366748 9.793703 5.001712 8.048084 40 H 7.106888 7.203026 7.770232 2.753750 5.593366 41 H 3.357589 5.080152 4.917398 3.149792 4.415068 42 H 3.376613 7.039583 5.143384 6.903033 5.941012 43 H 2.128565 7.028475 3.755589 6.533559 4.520532 44 H 2.960269 5.149506 2.562770 3.526834 2.457740 45 H 4.132077 4.662043 3.720874 2.376762 3.251344 46 H 4.351174 7.430386 6.361104 2.581155 3.053566 47 H 4.501217 8.586114 6.690164 3.872756 2.513856 48 H 3.199968 7.619236 5.749625 3.675949 2.478455 36 37 38 39 40 36 H 0.000000 37 H 2.283555 0.000000 38 H 4.694996 2.453451 0.000000 39 H 6.291093 4.941749 4.287088 0.000000 40 H 4.752804 4.282704 4.941461 2.469768 0.000000 41 H 8.189367 8.841141 10.147739 7.409397 5.483269 42 H 10.990029 12.191738 13.895889 11.621836 9.514018 43 H 9.595148 11.060885 13.042049 11.528054 9.220033 44 H 5.530405 6.675695 8.659996 8.024438 5.823805 45 H 4.820565 5.442127 7.169046 6.361072 4.323312 46 H 5.807046 6.822090 8.376479 6.278606 3.953123 47 H 5.430832 6.960024 8.834575 7.472839 5.096746 48 H 6.718932 8.081146 9.867296 7.989593 5.618345 41 42 43 44 45 41 H 0.000000 42 H 4.275929 0.000000 43 H 4.940800 2.519934 0.000000 44 H 4.640669 6.229936 4.702391 0.000000 45 H 4.474392 7.182396 6.118840 1.768792 0.000000 46 H 3.382043 6.440513 6.187227 4.648653 4.319711 47 H 4.731611 6.820511 6.074854 4.775409 4.899777 48 H 3.324439 5.108107 4.707147 4.427838 4.770879 46 47 48 46 H 0.000000 47 H 1.770494 0.000000 48 H 1.767592 1.767883 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393428 0.0703517 0.0656439 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.7057358386 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.6659132832 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65150.chk" B after Tr= 0.000027 0.000018 -0.000025 Rot= 1.000000 -0.000001 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 3.40D-15 for 1270 227. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 2.83D-15 for 3334 2864. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54787844 A.U. after 4 cycles NFock= 4 Conv=0.81D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000303 0.000000517 -0.000000559 2 9 0.000000959 0.000001062 0.000000258 3 9 0.000000944 0.000000787 0.000000509 4 8 0.000000070 0.000000077 0.000000053 5 7 0.000000873 -0.000000438 0.000000837 6 7 0.000000382 -0.000000342 0.000000849 7 7 0.000001468 -0.000000109 0.000001412 8 7 -0.000000404 -0.000000010 -0.000000498 9 7 -0.000002173 -0.000002301 -0.000000587 10 6 0.000000944 -0.000000500 0.000001069 11 6 0.000001275 0.000000145 0.000000957 12 6 0.000000538 0.000000327 0.000000389 13 6 0.000000373 0.000000082 0.000000110 14 6 0.000000052 0.000000692 -0.000000264 15 6 -0.000000084 0.000000802 -0.000000629 16 6 -0.000000148 0.000000325 -0.000000335 17 6 -0.000000826 0.000000030 -0.000000612 18 6 -0.000000711 -0.000000148 -0.000000642 19 6 -0.000001729 -0.000001890 -0.000000387 20 6 -0.000001001 -0.000000698 -0.000000460 21 6 -0.000001285 -0.000000931 -0.000000490 22 6 -0.000001673 -0.000001287 -0.000000543 23 6 -0.000001547 -0.000001593 -0.000000533 24 6 -0.000001265 -0.000001288 -0.000000490 25 6 -0.000001081 -0.000000775 -0.000000572 26 6 0.000000609 0.000000689 0.000000283 27 6 0.000000685 0.000000582 0.000000272 28 6 0.000001176 0.000000762 0.000000306 29 6 0.000001228 0.000001209 0.000000497 30 6 0.000001279 0.000001287 0.000000377 31 6 0.000001026 0.000000973 0.000000301 32 1 0.000000933 -0.000000834 0.000001389 33 1 0.000001177 0.000000413 0.000000889 34 1 -0.000000132 -0.000000157 -0.000000016 35 1 0.000000328 0.000000909 -0.000000274 36 1 -0.000000874 -0.000000004 -0.000000797 37 1 -0.000001170 -0.000000838 -0.000000614 38 1 -0.000001704 -0.000001533 -0.000000599 39 1 -0.000001366 -0.000001403 -0.000000450 40 1 -0.000000890 -0.000000654 -0.000000414 41 1 0.000000473 0.000000271 0.000000241 42 1 0.000001542 0.000001388 0.000000546 43 1 0.000001534 0.000001512 0.000000453 44 1 0.000000585 0.000000374 0.000000348 45 1 0.000000203 -0.000000157 0.000000293 46 1 -0.000000226 0.000000575 -0.000000559 47 1 -0.000000201 0.000001031 -0.000000829 48 1 0.000000139 0.000001071 -0.000000483 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002301 RMS 0.000000862 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 176 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 176 DE= 5.28D-11 DEPred=-2.55D-11 R=-2.07D+00 Trust test=-2.07D+00 RLast= 1.56D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 0 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 ITU= 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00173 0.00196 0.00310 0.00371 0.00691 Eigenvalues --- 0.00860 0.01142 0.01376 0.01700 0.01776 Eigenvalues --- 0.01839 0.01878 0.01945 0.02113 0.02127 Eigenvalues --- 0.02183 0.02194 0.02222 0.02231 0.02237 Eigenvalues --- 0.02247 0.02257 0.02267 0.02281 0.02296 Eigenvalues --- 0.02310 0.02319 0.02320 0.02335 0.02404 Eigenvalues --- 0.02503 0.02589 0.02658 0.03770 0.04565 Eigenvalues --- 0.04861 0.05001 0.05392 0.05463 0.05590 Eigenvalues --- 0.05706 0.06019 0.06601 0.06758 0.07133 Eigenvalues --- 0.07617 0.08081 0.08322 0.09526 0.12798 Eigenvalues --- 0.15292 0.15551 0.15887 0.15922 0.15996 Eigenvalues --- 0.16001 0.16001 0.16003 0.16006 0.16021 Eigenvalues --- 0.16031 0.16130 0.16233 0.16700 0.17182 Eigenvalues --- 0.19021 0.19625 0.20968 0.22059 0.22245 Eigenvalues --- 0.22712 0.23006 0.23139 0.23777 0.24111 Eigenvalues --- 0.24488 0.24647 0.24897 0.25001 0.25008 Eigenvalues --- 0.25607 0.25786 0.26023 0.26425 0.27438 Eigenvalues --- 0.29720 0.29863 0.30634 0.30965 0.32535 Eigenvalues --- 0.33769 0.34294 0.34803 0.34988 0.35047 Eigenvalues --- 0.35136 0.35329 0.35526 0.35894 0.35955 Eigenvalues --- 0.35992 0.36022 0.36034 0.36084 0.36179 Eigenvalues --- 0.36504 0.36575 0.36637 0.37341 0.38356 Eigenvalues --- 0.39233 0.41306 0.41933 0.42929 0.43212 Eigenvalues --- 0.43499 0.44250 0.46140 0.46472 0.47200 Eigenvalues --- 0.47266 0.47540 0.48007 0.48353 0.48635 Eigenvalues --- 0.48856 0.50051 0.51082 0.52332 0.52822 Eigenvalues --- 0.53079 0.53695 0.54955 0.56202 0.60955 Eigenvalues --- 0.64658 0.68365 1.29424 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 176 175 174 173 172 171 170 169 168 167 RFO step: Lambda=-5.16688039D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.44579 0.55421 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002994 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27545 0.00000 0.00000 -0.00000 -0.00000 3.27545 R2 3.23734 -0.00000 -0.00000 0.00000 -0.00000 3.23734 R3 2.56532 0.00000 0.00000 0.00000 0.00000 2.56532 R4 2.53478 -0.00000 -0.00000 -0.00000 -0.00000 2.53478 R5 2.65006 -0.00000 -0.00000 -0.00000 -0.00000 2.65006 R6 1.83392 0.00000 0.00000 0.00000 0.00000 1.83392 R7 2.54775 -0.00000 -0.00000 -0.00000 -0.00000 2.54775 R8 2.54093 0.00000 0.00000 0.00000 0.00000 2.54093 R9 2.72097 -0.00000 -0.00000 -0.00000 -0.00000 2.72097 R10 2.49165 0.00000 0.00000 0.00000 0.00000 2.49165 R11 2.56303 -0.00000 -0.00000 0.00000 -0.00000 2.56303 R12 2.48691 0.00000 0.00000 -0.00000 -0.00000 2.48691 R13 2.45779 -0.00000 -0.00000 0.00000 -0.00000 2.45779 R14 2.60049 0.00000 0.00000 0.00000 0.00000 2.60049 R15 2.18994 -0.00000 0.00000 0.00000 0.00000 2.18994 R16 2.03545 -0.00000 -0.00000 -0.00000 -0.00000 2.03545 R17 2.03596 0.00000 0.00000 -0.00000 0.00000 2.03596 R18 2.92436 0.00000 0.00000 0.00000 0.00000 2.92436 R19 2.05397 0.00000 -0.00000 -0.00000 -0.00000 2.05397 R20 2.05527 0.00000 -0.00000 0.00000 -0.00000 2.05527 R21 2.95011 -0.00000 -0.00000 -0.00000 -0.00000 2.95011 R22 2.86655 0.00000 0.00000 0.00000 0.00000 2.86655 R23 2.88940 0.00000 0.00000 0.00000 0.00000 2.88940 R24 2.83308 -0.00000 0.00000 -0.00000 0.00000 2.83308 R25 2.06002 -0.00000 0.00000 -0.00000 0.00000 2.06002 R26 2.05621 0.00000 0.00000 0.00000 0.00000 2.05621 R27 2.05719 -0.00000 -0.00000 -0.00000 -0.00000 2.05719 R28 2.05700 -0.00000 -0.00000 -0.00000 -0.00000 2.05700 R29 2.58350 0.00000 0.00000 -0.00000 0.00000 2.58350 R30 2.03345 -0.00000 -0.00000 -0.00000 -0.00000 2.03345 R31 2.77062 0.00000 0.00000 -0.00000 0.00000 2.77062 R32 2.69818 0.00000 -0.00000 0.00000 0.00000 2.69818 R33 2.64210 0.00000 0.00000 0.00000 0.00000 2.64210 R34 2.64100 0.00000 0.00000 -0.00000 0.00000 2.64100 R35 2.61008 0.00000 -0.00000 0.00000 -0.00000 2.61008 R36 2.04280 -0.00000 -0.00000 -0.00000 -0.00000 2.04280 R37 2.64216 0.00000 0.00000 0.00000 0.00000 2.64216 R38 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R39 2.63992 0.00000 -0.00000 0.00000 -0.00000 2.63992 R40 2.61246 0.00000 0.00000 0.00000 0.00000 2.61246 R41 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R42 2.04052 -0.00000 -0.00000 -0.00000 -0.00000 2.04052 R43 2.62831 0.00000 0.00000 -0.00000 0.00000 2.62831 R44 2.62607 0.00000 -0.00000 -0.00000 -0.00000 2.62607 R45 2.61276 0.00000 0.00000 0.00000 0.00000 2.61276 R46 2.03734 0.00000 0.00000 0.00000 0.00000 2.03734 R47 2.61238 0.00000 0.00000 0.00000 0.00000 2.61238 R48 2.62243 -0.00000 -0.00000 -0.00000 -0.00000 2.62243 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60803 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A18 1.92858 0.00000 0.00000 -0.00000 0.00000 1.92858 A19 1.89594 0.00000 0.00000 -0.00000 0.00000 1.89594 A20 1.90001 -0.00000 -0.00000 -0.00000 -0.00000 1.90001 A21 1.91750 -0.00000 0.00000 0.00000 0.00000 1.91750 A22 1.92777 -0.00000 0.00000 0.00000 0.00000 1.92777 A23 1.86460 0.00000 -0.00000 0.00000 -0.00000 1.86460 A24 1.90196 0.00000 0.00000 -0.00000 0.00000 1.90196 A25 1.93875 -0.00000 -0.00000 -0.00000 -0.00000 1.93874 A26 1.91326 -0.00000 -0.00000 0.00000 -0.00000 1.91326 A27 1.93988 -0.00000 0.00000 0.00000 0.00000 1.93988 A28 1.91813 0.00000 0.00000 -0.00000 0.00000 1.91813 A29 1.87935 0.00000 -0.00000 -0.00000 -0.00000 1.87935 A30 1.91655 0.00000 -0.00000 0.00000 -0.00000 1.91655 A31 1.91307 -0.00000 -0.00000 -0.00000 -0.00000 1.91307 A32 1.89601 -0.00000 -0.00000 -0.00000 -0.00000 1.89601 A33 1.91589 -0.00000 -0.00000 -0.00000 -0.00000 1.91589 A34 1.92905 0.00000 0.00000 -0.00000 0.00000 1.92905 A35 1.92775 -0.00000 -0.00000 -0.00000 -0.00000 1.92775 A36 1.89987 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 0.000030 0.000004 NO Predicted change in Energy=-2.728938D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901151 8.086281 6.690733 2 9 0 -1.728368 11.014383 3.034130 3 9 0 2.309232 9.219942 -0.088457 4 8 0 1.183024 8.321558 4.465790 5 7 0 1.082105 11.276533 4.991512 6 7 0 2.353303 11.065664 5.388068 7 7 0 2.189115 12.999836 4.228908 8 7 0 -0.473191 7.322539 6.508630 9 7 0 3.562760 4.012999 12.045127 10 6 0 2.973050 12.125786 4.907896 11 6 0 1.006468 12.426895 4.299481 12 6 0 0.044189 10.308588 5.234527 13 6 0 0.064049 9.132851 4.228538 14 6 0 -1.251569 8.307419 4.386444 15 6 0 -1.243537 7.077581 3.477986 16 6 0 -1.419509 7.883122 5.814510 17 6 0 -2.169791 7.365895 8.062212 18 6 0 -0.873570 7.026029 7.791394 19 6 0 2.812863 4.525977 11.325767 20 6 0 0.072005 6.389152 8.713281 21 6 0 -0.186734 6.321745 10.085614 22 6 0 0.705720 5.710481 10.944438 23 6 0 1.886740 5.156827 10.440907 24 6 0 2.159063 5.225018 9.072418 25 6 0 1.257283 5.835942 8.221096 26 6 0 0.181200 9.636755 2.802573 27 6 0 1.215629 9.197572 1.983110 28 6 0 1.303581 9.659258 0.682832 29 6 0 0.394440 10.553037 0.148337 30 6 0 -0.638784 11.002665 0.958325 31 6 0 -0.723226 10.538857 2.255420 32 1 0 4.028624 12.277112 5.059657 33 1 0 0.081383 12.794392 3.887267 34 1 0 1.035048 7.887698 5.321171 35 1 0 -2.084295 8.956775 4.115795 36 1 0 -2.728248 7.215772 8.969673 37 1 0 -1.085729 6.764834 10.490639 38 1 0 0.501043 5.664413 12.004126 39 1 0 3.072609 4.797688 8.685246 40 1 0 1.460731 5.884205 7.161737 41 1 0 1.945487 8.504565 2.369601 42 1 0 0.500680 10.889587 -0.871968 43 1 0 -1.373828 11.707991 0.599935 44 1 0 -0.910518 10.826674 5.195704 45 1 0 0.187958 9.910933 6.236566 46 1 0 -0.383984 6.452761 3.711917 47 1 0 -2.151518 6.493598 3.618076 48 1 0 -1.181189 7.376830 2.433268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829073 0.000000 3 F 8.625004 5.410432 0.000000 4 O 4.656846 4.216297 4.776672 0.000000 5 N 5.378791 3.434942 5.616181 3.003072 0.000000 6 N 6.179235 4.712080 5.779356 3.122542 1.348209 7 N 7.490955 4.551504 5.739483 4.791097 2.185591 8 N 2.551755 5.222770 7.406994 2.813233 4.511614 9 N 9.329701 12.578294 13.263011 9.037322 10.424301 10 C 7.348629 5.181655 5.817914 4.227505 2.074583 11 C 6.310983 3.328008 5.588894 4.112496 1.344604 12 C 3.966637 2.912362 5.886402 2.415820 1.439876 13 C 3.993761 2.859988 4.866710 1.402351 2.492777 14 C 2.842495 3.063290 5.791091 2.435926 3.824628 15 C 3.753253 3.991300 5.470959 2.900247 5.032948 16 C 1.733293 4.198894 7.108841 2.963857 4.295421 17 C 1.713126 6.227996 9.483277 5.008883 5.941138 18 C 2.539030 6.266515 8.776989 4.119177 5.452594 19 C 8.173693 11.466186 12.351982 8.007627 9.417447 20 C 3.976255 7.542338 9.512578 4.796846 6.225621 21 C 4.691147 8.609350 10.869273 6.120287 7.218708 22 C 6.062009 9.830012 11.688128 7.001316 8.158426 23 C 6.750512 10.111396 11.294021 6.797998 8.233720 24 C 6.282119 9.224413 9.995179 5.635800 7.377972 25 C 4.969770 7.914227 9.033644 4.504013 6.329370 26 C 5.198332 2.365994 3.613904 2.345141 2.879575 27 C 6.351737 3.615600 2.342618 2.632899 3.659288 28 C 7.499928 4.069113 1.341349 4.014318 4.607532 29 C 7.729731 3.612056 2.345132 4.923592 4.944964 30 C 6.817925 2.344418 3.600646 4.775942 4.393525 31 C 5.516383 1.357507 4.053282 3.665506 3.359997 32 H 8.261069 6.232192 6.229420 4.908822 3.112520 33 H 6.238689 2.677961 5.791923 4.642686 2.127133 34 H 4.172386 4.758486 5.715111 0.970468 3.405156 35 H 2.838190 2.351688 6.086712 3.346844 4.021722 36 H 2.445659 7.117576 10.556639 6.066777 6.843562 37 H 4.413759 8.606462 11.378514 6.623401 7.436083 38 H 6.758144 10.679573 12.733495 8.021972 9.000571 39 H 7.104839 9.676352 9.854792 5.813089 7.718886 40 H 4.908870 7.316162 8.025734 3.644989 5.824984 41 H 6.506692 4.498666 2.585754 2.238046 3.911988 42 H 8.753596 4.499093 2.583111 5.962552 5.904929 43 H 7.248953 2.555797 4.497688 5.740231 5.050120 44 H 3.702362 2.318732 6.393022 3.345339 2.052953 45 H 3.616382 3.891722 6.706950 2.579131 2.052930 46 H 4.228222 4.803661 5.417891 2.552693 5.201496 47 H 3.541160 4.577942 6.408559 3.896053 5.934569 48 H 4.646246 3.727229 4.683929 3.257784 5.184090 6 7 8 9 10 6 N 0.000000 7 N 2.260892 0.000000 8 N 4.822417 6.672084 0.000000 9 N 9.773397 11.989304 7.608861 0.000000 10 C 1.318526 1.356297 6.124549 10.821513 0.000000 11 C 2.202711 1.316014 5.755361 11.718503 2.080451 12 C 2.434902 3.585358 3.287477 9.919630 3.462243 13 C 3.212625 4.412423 2.960520 9.977622 4.228649 14 C 4.648254 5.820816 2.465671 10.013752 5.718325 15 C 5.700042 6.886224 3.136596 10.290193 6.731168 16 C 4.954244 6.458875 1.300605 8.866873 6.173874 17 C 6.426329 8.089225 2.300858 7.743879 7.684730 18 C 5.701520 7.599849 1.376120 6.844970 7.008464 19 C 8.845053 11.070715 6.467126 1.158867 9.948458 20 C 6.175040 8.263951 2.455389 5.378910 7.470340 21 C 7.143072 9.194702 3.725381 4.819617 8.395230 22 C 7.890865 10.021651 4.864664 3.500806 9.095975 23 C 7.788659 10.009653 5.071725 2.586678 8.964412 24 C 6.908351 9.160147 4.231001 3.503763 8.101014 25 C 6.047916 8.253923 2.852552 4.823024 7.313227 26 C 3.666688 4.168509 4.417995 11.335184 4.292095 27 C 4.046951 4.522001 5.181523 11.559974 4.496369 28 C 5.021867 4.951594 6.523580 12.887432 5.169337 29 C 5.617358 5.085149 7.186252 13.940730 5.637035 30 C 5.345950 4.762606 6.661578 13.763196 5.468624 31 C 4.422221 4.293344 5.338259 12.521775 4.818342 32 H 2.093362 2.143891 6.849355 10.830946 1.077111 33 H 3.225294 2.145101 6.092640 12.481327 3.138543 34 H 3.441182 5.353397 2.001062 8.161753 4.678465 35 H 5.075270 5.883976 3.315424 10.918079 6.020531 36 H 7.312436 8.950459 3.339673 7.700192 8.550501 37 H 7.507350 9.423859 4.067264 5.621163 8.739595 38 H 8.739370 10.821831 5.822284 3.478931 9.910431 39 H 7.118729 9.376286 4.866747 3.484937 8.244956 40 H 5.548883 7.730733 2.497080 5.636261 6.806191 41 H 3.979533 4.870712 4.937484 10.789140 4.540051 42 H 6.530794 5.772600 8.255028 14.950423 6.406842 43 H 6.101665 5.247177 7.413232 14.648386 6.134201 44 H 3.278208 3.907051 3.767491 10.646641 4.105195 45 H 2.596550 4.192450 2.685316 8.939480 3.798378 46 H 5.619706 7.053532 2.930200 9.537904 6.699497 47 H 6.658083 7.845084 3.443722 10.479577 7.723106 48 H 5.901777 6.797166 4.136760 11.234244 6.777467 11 12 13 14 15 11 C 0.000000 12 C 2.507492 0.000000 13 C 3.426940 1.547503 0.000000 14 C 4.698551 2.530397 1.561129 0.000000 15 C 5.861104 3.896547 2.548969 1.529006 0.000000 16 C 5.369037 2.891657 2.505609 1.499202 2.477742 17 C 7.061196 4.642946 4.775902 3.903956 4.685745 18 C 6.700549 4.260873 4.244028 3.657667 4.329553 19 C 10.726428 8.843492 8.896624 8.886681 9.195256 20 C 7.537187 5.240656 5.257458 4.914581 5.441773 21 C 8.495641 6.283413 6.501580 6.128402 6.734156 22 C 9.452836 7.360930 7.564897 7.319996 7.836866 23 C 9.557504 7.552618 7.597665 7.512106 7.872116 24 C 8.716447 6.711542 6.566843 6.564447 6.804951 25 C 7.673502 5.513234 5.313562 5.206447 5.503895 26 C 3.272107 2.526763 1.516911 2.515673 3.005899 27 C 3.979680 3.630198 2.524335 3.557449 3.574424 28 C 4.563797 4.767140 3.792832 4.698192 4.578838 29 C 4.595424 5.104092 4.332911 5.070867 5.084124 30 C 3.987307 4.385669 3.832032 4.403618 4.703265 31 C 3.276388 3.084967 2.547517 3.130451 3.707535 32 H 3.119893 4.447628 5.127865 6.640190 7.571822 33 H 1.077384 2.827669 3.677451 4.707320 5.882588 34 H 4.652846 2.617254 1.920180 2.505693 3.040653 35 H 4.650623 2.758514 2.158494 1.090114 2.155236 36 H 7.931873 5.585986 5.826705 4.937435 5.690526 37 H 8.646772 6.439070 6.792894 6.298275 7.021397 38 H 10.263926 8.222198 8.525303 8.251437 8.816783 39 H 9.039285 7.172782 6.907048 7.035369 7.137408 40 H 7.155813 5.029503 4.594353 4.575017 4.723053 41 H 4.471115 3.882941 2.718491 3.785193 3.665334 42 H 5.418767 6.151035 5.412202 6.114644 6.041174 43 H 4.457497 5.044655 4.676066 5.090824 5.453517 44 H 2.653066 1.086915 2.180419 2.667933 4.137288 45 H 3.279073 1.087603 2.157068 2.840149 4.205570 46 H 6.161889 4.167622 2.765956 2.155793 1.088097 47 H 6.755828 4.689157 3.499580 2.165697 1.088619 48 H 5.811347 4.236013 2.803073 2.164681 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.425409 0.000000 18 C 2.222775 1.367128 0.000000 19 C 7.717340 6.598694 5.686109 0.000000 20 C 3.586004 2.530526 1.466151 4.220048 0.000000 21 C 4.711683 3.019423 2.496237 3.709493 1.398137 22 C 5.962644 4.395018 3.763842 2.447144 2.416661 23 C 6.306149 5.195538 4.258304 1.427813 2.792236 24 C 5.521382 4.933847 3.752536 2.448202 2.416609 25 C 4.140992 3.756439 2.478202 3.711444 1.397559 26 C 3.835266 6.192558 5.728592 10.280590 6.745022 27 C 4.832324 7.195247 6.543433 10.566938 7.381754 28 C 6.074867 8.472254 7.887049 11.912203 8.757767 29 C 6.521071 8.908567 8.512576 12.927070 9.528911 30 C 5.824398 8.126210 7.909462 12.702173 9.051467 31 C 4.494982 6.773409 6.558168 11.442457 7.717279 32 H 7.039824 8.459063 7.685556 10.041031 7.979466 33 H 5.485209 7.208781 7.030516 11.452464 8.019825 34 H 2.503649 4.249303 3.238410 7.107529 3.831384 35 H 2.116673 4.255869 4.324773 9.777413 5.690271 36 H 3.480403 1.076056 2.205488 6.594701 2.930948 37 H 4.819560 2.726485 2.720139 4.572629 2.154179 38 H 6.850002 5.056390 4.635803 2.664717 3.396908 39 H 6.159558 5.870827 4.619178 2.667142 3.396641 40 H 3.755858 4.023301 2.673797 4.583905 2.142620 41 H 4.855593 7.116031 6.287209 9.838415 6.944579 42 H 7.578585 9.968320 9.584858 13.950859 10.597862 43 H 6.467110 8.670233 8.595820 13.570305 9.808510 44 H 3.050654 4.666865 4.602594 9.546728 5.747199 45 H 2.621850 3.920355 3.444851 7.860524 4.307029 46 H 2.745750 4.790406 4.148550 8.479565 5.022510 47 H 2.700173 4.528972 4.396956 9.376838 5.560222 48 H 3.427233 5.715109 5.378402 10.156591 6.479549 21 22 23 24 25 21 C 0.000000 22 C 1.381194 0.000000 23 C 2.404696 1.398172 0.000000 24 C 2.780672 2.419161 1.396987 0.000000 25 C 2.407824 2.781466 2.405197 1.382456 0.000000 26 C 8.010453 9.054320 9.017914 7.917470 6.705560 27 C 8.711346 9.629392 9.397464 8.181048 7.086237 28 C 10.088228 11.011396 10.762528 9.527828 8.452534 29 C 10.816240 11.836512 11.716785 10.542339 9.389618 30 C 10.267558 11.381447 11.422410 10.346384 9.112515 31 C 8.909757 10.042615 10.138065 9.111308 7.850421 32 H 8.859790 9.423003 9.178453 8.326437 7.691795 33 H 8.965854 10.018745 10.224574 9.407336 8.281596 34 H 5.161867 6.039028 5.864703 4.735518 3.559306 35 H 6.795797 8.059340 8.379485 7.516662 6.144855 36 H 2.916145 4.237657 5.263260 5.278207 4.283545 37 H 1.081002 2.127647 3.379901 3.861484 3.391662 38 H 2.141451 1.080256 2.149756 3.396617 3.861688 39 H 3.860971 3.396955 2.148863 1.080315 2.142152 40 H 3.384470 3.861224 3.385782 2.138434 1.079798 41 H 8.297464 9.103392 8.738237 7.465173 6.468011 42 H 11.891439 12.903202 12.758011 11.564100 10.430513 43 H 10.972645 12.136860 12.263515 11.238026 9.974257 44 H 6.688009 7.863561 8.214863 7.471934 6.225734 45 H 5.276157 6.330555 6.569922 5.821093 4.656970 46 H 6.378093 7.351720 7.219068 6.058829 4.838070 47 H 6.761579 7.902699 8.040243 7.066842 5.765434 48 H 7.788488 8.875649 8.857928 7.737305 6.466795 26 27 28 29 30 26 C 0.000000 27 C 1.390842 0.000000 28 C 2.398655 1.382612 0.000000 29 C 2.816027 2.424465 1.382412 0.000000 30 C 2.437074 2.783414 2.377692 1.387731 0.000000 31 C 1.389658 2.373258 2.711950 2.385199 1.380110 32 H 5.183492 5.182823 5.782354 6.348291 6.342700 33 H 3.340238 4.224859 4.646637 4.370500 3.508223 34 H 3.183017 3.590407 4.972397 5.854282 5.615973 35 H 2.705438 3.936473 4.874056 4.942964 4.030482 36 H 7.235964 8.264004 9.534045 9.935013 9.104291 37 H 8.304180 9.142894 10.501409 11.113262 10.441455 38 H 10.027481 10.649629 12.032230 12.824575 12.320952 39 H 8.147555 8.229579 9.529059 10.638394 10.582130 40 H 5.892465 6.152776 7.500129 8.492511 8.311974 41 H 2.140567 1.078112 2.142557 3.396468 3.861432 42 H 3.895370 3.394929 2.139103 1.079619 2.158967 43 H 3.399962 3.862728 3.372343 2.159775 1.079916 44 H 2.887011 4.182730 5.160534 5.220508 4.249729 45 H 3.444928 4.433607 5.670266 6.125476 5.453000 46 H 3.359191 3.616839 4.722803 5.487924 5.324361 47 H 3.998257 4.617604 5.529447 5.916083 5.449250 48 H 2.664536 3.043431 3.800998 4.218033 3.951751 31 32 33 34 35 31 C 0.000000 32 H 5.784925 0.000000 33 H 2.897888 4.150035 0.000000 34 H 4.418031 5.319478 5.200115 0.000000 35 H 2.795798 7.020207 4.412447 3.510863 0.000000 36 H 7.755269 9.303802 8.052694 5.284454 5.196720 37 H 9.066062 9.275634 9.017885 5.699291 6.814718 38 H 10.967967 10.217498 10.811850 7.063288 8.930251 39 H 9.418706 8.366639 9.793636 5.001681 8.048077 40 H 7.106855 7.202922 7.770163 2.753702 5.593358 41 H 3.357589 5.080155 4.917398 3.149792 4.415068 42 H 3.376613 7.039588 5.143385 6.903033 5.941014 43 H 2.128565 7.028479 3.755590 6.533559 4.520534 44 H 2.960268 5.149506 2.562770 3.526833 2.457738 45 H 4.132077 4.662043 3.720873 2.376760 3.251341 46 H 4.351166 7.430383 6.361100 2.581162 3.053565 47 H 4.501219 8.586114 6.690166 3.872758 2.513859 48 H 3.199964 7.619241 5.749624 3.675959 2.478452 36 37 38 39 40 36 H 0.000000 37 H 2.283539 0.000000 38 H 4.694991 2.453449 0.000000 39 H 6.291103 4.941749 4.287088 0.000000 40 H 4.752815 4.282704 4.941461 2.469767 0.000000 41 H 8.189368 8.841165 10.147756 7.409366 5.483233 42 H 10.990032 12.191765 13.895907 11.621807 9.513988 43 H 9.595155 11.060915 13.042068 11.528024 9.220003 44 H 5.530425 6.675746 8.660026 8.024392 5.823754 45 H 4.820584 5.442183 7.169080 6.361016 4.323243 46 H 5.807044 6.822089 8.376484 6.278638 3.953161 47 H 5.430814 6.960000 8.834560 7.472872 5.096786 48 H 6.718923 8.081144 9.867299 7.989618 5.618370 41 42 43 44 45 41 H 0.000000 42 H 4.275929 0.000000 43 H 4.940800 2.519933 0.000000 44 H 4.640669 6.229935 4.702390 0.000000 45 H 4.474393 7.182396 6.118840 1.768791 0.000000 46 H 3.382033 6.440502 6.187218 4.648653 4.319713 47 H 4.731609 6.820511 6.074856 4.775410 4.899777 48 H 3.324445 5.108104 4.707141 4.427837 4.770882 46 47 48 46 H 0.000000 47 H 1.770494 0.000000 48 H 1.767593 1.767883 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393424 0.0703519 0.0656439 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.7056176403 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.6657950898 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65150.chk" B after Tr= -0.000015 -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= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2393 624. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 2.49D-15 for 1270 227. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54787844 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 -0.000000291 0.000000537 -0.000000623 2 9 0.000000980 0.000001059 0.000000251 3 9 0.000001020 0.000000760 0.000000447 4 8 0.000000096 0.000000021 0.000000068 5 7 0.000000715 0.000000030 0.000000652 6 7 0.000000720 -0.000000526 0.000000928 7 7 0.000001129 -0.000000177 0.000001247 8 7 -0.000000457 -0.000000076 -0.000000307 9 7 -0.000002067 -0.000002318 -0.000000487 10 6 0.000001008 -0.000000585 0.000001253 11 6 0.000001157 0.000000142 0.000000966 12 6 0.000000420 0.000000074 0.000000368 13 6 0.000000348 0.000000377 0.000000090 14 6 0.000000115 0.000000623 -0.000000275 15 6 -0.000000051 0.000000825 -0.000000580 16 6 -0.000000279 0.000000400 -0.000000463 17 6 -0.000000566 0.000000007 -0.000000656 18 6 -0.000000715 -0.000000253 -0.000000441 19 6 -0.000001963 -0.000001867 -0.000000608 20 6 -0.000001030 -0.000000644 -0.000000600 21 6 -0.000001211 -0.000000911 -0.000000606 22 6 -0.000001464 -0.000001343 -0.000000574 23 6 -0.000001586 -0.000001502 -0.000000558 24 6 -0.000001397 -0.000001268 -0.000000444 25 6 -0.000001087 -0.000000874 -0.000000389 26 6 0.000000687 0.000000634 0.000000207 27 6 0.000000677 0.000000579 0.000000286 28 6 0.000000976 0.000000845 0.000000432 29 6 0.000001312 0.000001174 0.000000467 30 6 0.000001293 0.000001252 0.000000412 31 6 0.000001001 0.000000962 0.000000300 32 1 0.000001011 -0.000000816 0.000001406 33 1 0.000001353 0.000000387 0.000000954 34 1 -0.000000135 -0.000000150 -0.000000024 35 1 0.000000310 0.000000900 -0.000000265 36 1 -0.000000865 -0.000000030 -0.000000751 37 1 -0.000001199 -0.000000763 -0.000000598 38 1 -0.000001689 -0.000001499 -0.000000631 39 1 -0.000001438 -0.000001407 -0.000000420 40 1 -0.000000913 -0.000000677 -0.000000425 41 1 0.000000459 0.000000304 0.000000234 42 1 0.000001539 0.000001386 0.000000560 43 1 0.000001518 0.000001516 0.000000458 44 1 0.000000632 0.000000362 0.000000333 45 1 0.000000232 -0.000000133 0.000000289 46 1 -0.000000251 0.000000575 -0.000000575 47 1 -0.000000227 0.000001028 -0.000000831 48 1 0.000000172 0.000001057 -0.000000480 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002318 RMS 0.000000860 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000114 RMS 0.000000029 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= -3.27D-11 DEPred=-2.73D-11 R= 1.20D+00 Trust test= 1.20D+00 RLast= 8.66D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 0 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 ITU= -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00173 0.00196 0.00310 0.00371 0.00691 Eigenvalues --- 0.00860 0.01142 0.01376 0.01700 0.01776 Eigenvalues --- 0.01839 0.01878 0.01945 0.02113 0.02127 Eigenvalues --- 0.02183 0.02194 0.02222 0.02231 0.02237 Eigenvalues --- 0.02247 0.02257 0.02267 0.02281 0.02296 Eigenvalues --- 0.02310 0.02319 0.02320 0.02335 0.02404 Eigenvalues --- 0.02503 0.02589 0.02658 0.03770 0.04565 Eigenvalues --- 0.04861 0.05001 0.05392 0.05463 0.05590 Eigenvalues --- 0.05706 0.06019 0.06601 0.06758 0.07133 Eigenvalues --- 0.07617 0.08081 0.08322 0.09526 0.12798 Eigenvalues --- 0.15292 0.15551 0.15887 0.15922 0.15996 Eigenvalues --- 0.16001 0.16001 0.16003 0.16006 0.16021 Eigenvalues --- 0.16031 0.16130 0.16233 0.16700 0.17182 Eigenvalues --- 0.19021 0.19625 0.20968 0.22059 0.22245 Eigenvalues --- 0.22712 0.23006 0.23139 0.23777 0.24111 Eigenvalues --- 0.24488 0.24647 0.24897 0.25001 0.25008 Eigenvalues --- 0.25607 0.25786 0.26023 0.26425 0.27438 Eigenvalues --- 0.29720 0.29863 0.30634 0.30965 0.32535 Eigenvalues --- 0.33769 0.34294 0.34803 0.34988 0.35047 Eigenvalues --- 0.35136 0.35329 0.35526 0.35894 0.35955 Eigenvalues --- 0.35992 0.36022 0.36034 0.36084 0.36179 Eigenvalues --- 0.36504 0.36575 0.36637 0.37341 0.38356 Eigenvalues --- 0.39233 0.41306 0.41933 0.42929 0.43212 Eigenvalues --- 0.43499 0.44250 0.46140 0.46472 0.47200 Eigenvalues --- 0.47266 0.47540 0.48007 0.48353 0.48635 Eigenvalues --- 0.48856 0.50051 0.51082 0.52332 0.52822 Eigenvalues --- 0.53079 0.53695 0.54955 0.56202 0.60955 Eigenvalues --- 0.64658 0.68365 1.29424 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 177 176 175 174 173 172 171 170 169 168 RFO step: Lambda=-1.69798696D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.64258 0.35742 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001118 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27545 -0.00000 0.00000 -0.00000 -0.00000 3.27545 R2 3.23734 0.00000 0.00000 0.00000 0.00000 3.23734 R3 2.56532 0.00000 -0.00000 0.00000 0.00000 2.56532 R4 2.53478 0.00000 0.00000 -0.00000 0.00000 2.53478 R5 2.65006 -0.00000 0.00000 -0.00000 -0.00000 2.65006 R6 1.83392 0.00000 -0.00000 0.00000 0.00000 1.83392 R7 2.54775 0.00000 0.00000 -0.00000 0.00000 2.54775 R8 2.54093 -0.00000 -0.00000 0.00000 -0.00000 2.54093 R9 2.72097 0.00000 0.00000 -0.00000 0.00000 2.72097 R10 2.49165 -0.00000 -0.00000 0.00000 -0.00000 2.49165 R11 2.56303 0.00000 0.00000 0.00000 0.00000 2.56303 R12 2.48691 -0.00000 0.00000 -0.00000 -0.00000 2.48691 R13 2.45779 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0.00534 0.00000 -0.00000 0.00000 0.00000 0.00534 D116 3.13996 0.00000 -0.00000 0.00000 -0.00000 3.13996 D117 -0.00564 0.00000 0.00000 -0.00000 0.00000 -0.00564 D118 3.13151 0.00000 -0.00000 0.00000 -0.00000 3.13151 D119 -3.14016 0.00000 0.00000 -0.00000 0.00000 -3.14016 D120 -0.00302 0.00000 -0.00000 0.00000 0.00000 -0.00302 D121 3.11986 -0.00000 -0.00000 0.00000 -0.00000 3.11986 D122 0.00151 -0.00000 -0.00000 0.00000 -0.00000 0.00151 D123 -0.01739 -0.00000 -0.00000 0.00000 -0.00000 -0.01739 D124 -3.13574 -0.00000 0.00000 -0.00000 -0.00000 -3.13574 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 0.000011 0.000004 NO Predicted change in Energy=-6.220491D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901148 8.086287 6.690734 2 9 0 -1.728371 11.014379 3.034128 3 9 0 2.309237 9.219948 -0.088454 4 8 0 1.183026 8.321561 4.465791 5 7 0 1.082100 11.276536 4.991513 6 7 0 2.353298 11.065670 5.388070 7 7 0 2.189105 12.999842 4.228909 8 7 0 -0.473190 7.322536 6.508628 9 7 0 3.562755 4.012989 12.045126 10 6 0 2.973042 12.125794 4.907897 11 6 0 1.006460 12.426898 4.299482 12 6 0 0.044186 10.308588 5.234527 13 6 0 0.064050 9.132851 4.228538 14 6 0 -1.251566 8.307416 4.386442 15 6 0 -1.243531 7.077578 3.477986 16 6 0 -1.419507 7.883120 5.814509 17 6 0 -2.169787 7.365901 8.062214 18 6 0 -0.873568 7.026030 7.791394 19 6 0 2.812859 4.525970 11.325765 20 6 0 0.072006 6.389151 8.713280 21 6 0 -0.186724 6.321762 10.085616 22 6 0 0.705728 5.710496 10.944440 23 6 0 1.886738 5.156821 10.440906 24 6 0 2.159052 5.224995 9.072415 25 6 0 1.257274 5.835923 8.221093 26 6 0 0.181201 9.636756 2.802573 27 6 0 1.215632 9.197575 1.983112 28 6 0 1.303585 9.659262 0.682833 29 6 0 0.394442 10.553038 0.148338 30 6 0 -0.638784 11.002663 0.958324 31 6 0 -0.723226 10.538855 2.255420 32 1 0 4.028616 12.277123 5.059659 33 1 0 0.081374 12.794392 3.887267 34 1 0 1.035050 7.887699 5.321172 35 1 0 -2.084294 8.956770 4.115792 36 1 0 -2.728244 7.215780 8.969676 37 1 0 -1.085710 6.764867 10.490643 38 1 0 0.501059 5.664441 12.004129 39 1 0 3.072591 4.797651 8.685240 40 1 0 1.460715 5.884172 7.161731 41 1 0 1.945491 8.504570 2.369603 42 1 0 0.500683 10.889588 -0.871968 43 1 0 -1.373829 11.707988 0.599933 44 1 0 -0.910522 10.826672 5.195703 45 1 0 0.187955 9.910934 6.236566 46 1 0 -0.383977 6.452759 3.711920 47 1 0 -2.151511 6.493593 3.618074 48 1 0 -1.181180 7.376826 2.433268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829068 0.000000 3 F 8.625004 5.410432 0.000000 4 O 4.656844 4.216297 4.776673 0.000000 5 N 5.378783 3.434942 5.616181 3.003073 0.000000 6 N 6.179228 4.712079 5.779356 3.122542 1.348209 7 N 7.490946 4.551503 5.739483 4.791098 2.185591 8 N 2.551755 5.222771 7.406995 2.813234 4.511616 9 N 9.329700 12.578297 13.263012 9.037323 10.424309 10 C 7.348621 5.181654 5.817913 4.227506 2.074583 11 C 6.310974 3.328007 5.588894 4.112496 1.344604 12 C 3.966630 2.912362 5.886402 2.415820 1.439876 13 C 3.993758 2.859988 4.866710 1.402351 2.492778 14 C 2.842495 3.063290 5.791091 2.435926 3.824628 15 C 3.753257 3.991301 5.470960 2.900247 5.032948 16 C 1.733293 4.198892 7.108841 2.963857 4.295420 17 C 1.713126 6.227992 9.483277 5.008882 5.941131 18 C 2.539030 6.266514 8.776989 4.119176 5.452593 19 C 8.173692 11.466188 12.351983 8.007629 9.417454 20 C 3.976255 7.542337 9.512578 4.796846 6.225622 21 C 4.691147 8.609344 10.869269 6.120281 7.218697 22 C 6.062009 9.830007 11.688124 7.001311 8.158419 23 C 6.750512 10.111397 11.294022 6.797999 8.233726 24 C 6.282119 9.224420 9.995185 5.635808 7.377990 25 C 4.969769 7.914233 9.033650 4.504021 6.329388 26 C 5.198329 2.365994 3.613904 2.345141 2.879575 27 C 6.351735 3.615600 2.342618 2.632899 3.659288 28 C 7.499927 4.069113 1.341349 4.014318 4.607532 29 C 7.729730 3.612056 2.345132 4.923592 4.944963 30 C 6.817922 2.344418 3.600646 4.775942 4.393524 31 C 5.516380 1.357507 4.053282 3.665506 3.359997 32 H 8.261062 6.232191 6.229419 4.908822 3.112520 33 H 6.238679 2.677960 5.791924 4.642687 2.127133 34 H 4.172384 4.758486 5.715111 0.970468 3.405158 35 H 2.838189 2.351687 6.086712 3.346844 4.021722 36 H 2.445660 7.117572 10.556639 6.066775 6.843554 37 H 4.413759 8.606450 11.378505 6.623390 7.436060 38 H 6.758144 10.679566 12.733488 8.021964 9.000556 39 H 7.104838 9.676363 9.854802 5.813101 7.718914 40 H 4.908868 7.316174 8.025745 3.645006 5.825014 41 H 6.506692 4.498666 2.585754 2.238046 3.911988 42 H 8.753594 4.499093 2.583111 5.962552 5.904928 43 H 7.248950 2.555797 4.497688 5.740231 5.050119 44 H 3.702353 2.318732 6.393022 3.345339 2.052953 45 H 3.616374 3.891723 6.706950 2.579130 2.052930 46 H 4.228226 4.803662 5.417895 2.552693 5.201496 47 H 3.541167 4.577941 6.408560 3.896053 5.934569 48 H 4.646251 3.727230 4.683929 3.257782 5.184090 6 7 8 9 10 6 N 0.000000 7 N 2.260892 0.000000 8 N 4.822421 6.672086 0.000000 9 N 9.773407 11.989315 7.608861 0.000000 10 C 1.318526 1.356297 6.124553 10.821524 0.000000 11 C 2.202711 1.316014 5.755363 11.718511 2.080451 12 C 2.434902 3.585358 3.287479 9.919635 3.462243 13 C 3.212625 4.412423 2.960520 9.977624 4.228649 14 C 4.648254 5.820816 2.465670 10.013752 5.718325 15 C 5.700042 6.886224 3.136594 10.290188 6.731168 16 C 4.954244 6.458874 1.300605 8.866873 6.173874 17 C 6.426324 8.089218 2.300858 7.743878 7.684724 18 C 5.701519 7.599848 1.376120 6.844970 7.008463 19 C 8.845061 11.070725 6.467126 1.158867 9.948468 20 C 6.175042 8.263953 2.455389 5.378910 7.470342 21 C 7.143060 9.194690 3.725379 4.819617 8.395217 22 C 7.890857 10.021643 4.864663 3.500806 9.095966 23 C 7.788666 10.009660 5.071725 2.586678 8.964420 24 C 6.908372 9.160168 4.231002 3.503762 8.101037 25 C 6.047937 8.253943 2.852553 4.823023 7.313249 26 C 3.666687 4.168508 4.417996 11.335186 4.292095 27 C 4.046950 4.522001 5.181524 11.559976 4.496368 28 C 5.021866 4.951594 6.523581 12.887433 5.169336 29 C 5.617357 5.085148 7.186252 13.940732 5.637034 30 C 5.345949 4.762605 6.661579 13.763199 5.468623 31 C 4.422220 4.293343 5.338259 12.521777 4.818341 32 H 2.093362 2.143891 6.849358 10.830959 1.077111 33 H 3.225294 2.145101 6.092642 12.481334 3.138543 34 H 3.441185 5.353399 2.001063 8.161754 4.678467 35 H 5.075270 5.883975 3.315425 10.918080 6.020531 36 H 7.312429 8.950450 3.339673 7.700190 8.550493 37 H 7.507326 9.423833 4.067262 5.621164 8.739569 38 H 8.739354 10.821814 5.822283 3.478930 9.910413 39 H 7.118762 9.376319 4.866749 3.484937 8.244993 40 H 5.548919 7.730767 2.497083 5.636261 6.806228 41 H 3.979533 4.870712 4.937484 10.789142 4.540051 42 H 6.530793 5.772598 8.255028 14.950425 6.406841 43 H 6.101664 5.247176 7.413232 14.648389 6.134200 44 H 3.278208 3.907051 3.767492 10.646646 4.105195 45 H 2.596550 4.192450 2.685318 8.939485 3.798378 46 H 5.619707 7.053533 2.930196 9.537898 6.699497 47 H 6.658083 7.845084 3.443720 10.479572 7.723106 48 H 5.901776 6.797166 4.136757 11.234239 6.777466 11 12 13 14 15 11 C 0.000000 12 C 2.507492 0.000000 13 C 3.426940 1.547503 0.000000 14 C 4.698551 2.530397 1.561129 0.000000 15 C 5.861104 3.896547 2.548969 1.529006 0.000000 16 C 5.369035 2.891655 2.505609 1.499202 2.477742 17 C 7.061189 4.642941 4.775899 3.903956 4.685747 18 C 6.700547 4.260872 4.244027 3.657667 4.329552 19 C 10.726435 8.843496 8.896626 8.886681 9.195251 20 C 7.537188 5.240657 5.257458 4.914581 5.441771 21 C 8.495629 6.283404 6.501575 6.128400 6.734157 22 C 9.452828 7.360924 7.564893 7.319995 7.836865 23 C 9.557510 7.552621 7.597666 7.512106 7.872112 24 C 8.716465 6.711554 6.566850 6.564448 6.804944 25 C 7.673519 5.513247 5.313569 5.206448 5.503889 26 C 3.272107 2.526763 1.516911 2.515673 3.005900 27 C 3.979680 3.630198 2.524335 3.557450 3.574425 28 C 4.563797 4.767140 3.792832 4.698192 4.578839 29 C 4.595423 5.104092 4.332911 5.070867 5.084126 30 C 3.987306 4.385669 3.832032 4.403618 4.703266 31 C 3.276387 3.084967 2.547517 3.130451 3.707536 32 H 3.119893 4.447628 5.127865 6.640190 7.571823 33 H 1.077384 2.827669 3.677451 4.707320 5.882588 34 H 4.652848 2.617255 1.920180 2.505693 3.040651 35 H 4.650622 2.758515 2.158494 1.090113 2.155236 36 H 7.931864 5.585979 5.826702 4.937436 5.690530 37 H 8.646748 6.439051 6.792883 6.298272 7.021400 38 H 10.263910 8.222187 8.525296 8.251434 8.816784 39 H 9.039313 7.172802 6.907060 7.035371 7.137399 40 H 7.155842 5.029525 4.594367 4.575020 4.723044 41 H 4.471115 3.882941 2.718491 3.785193 3.665335 42 H 5.418766 6.151035 5.412202 6.114644 6.041175 43 H 4.457496 5.044655 4.676066 5.090824 5.453518 44 H 2.653066 1.086915 2.180419 2.667932 4.137288 45 H 3.279073 1.087603 2.157068 2.840149 4.205570 46 H 6.161890 4.167622 2.765957 2.155793 1.088097 47 H 6.755828 4.689157 3.499580 2.165697 1.088619 48 H 5.811347 4.236013 2.803073 2.164681 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.425409 0.000000 18 C 2.222775 1.367128 0.000000 19 C 7.717340 6.598693 5.686109 0.000000 20 C 3.586004 2.530526 1.466151 4.220048 0.000000 21 C 4.711682 3.019424 2.496237 3.709493 1.398137 22 C 5.962643 4.395018 3.763842 2.447144 2.416661 23 C 6.306149 5.195537 4.258303 1.427813 2.792236 24 C 5.521383 4.933846 3.752536 2.448201 2.416609 25 C 4.140993 3.756438 2.478202 3.711444 1.397559 26 C 3.835266 6.192556 5.728592 10.280592 6.745022 27 C 4.832324 7.195246 6.543432 10.566939 7.381754 28 C 6.074867 8.472253 7.887049 11.912204 8.757767 29 C 6.521071 8.908566 8.512575 12.927072 9.528911 30 C 5.824398 8.126208 7.909461 12.702174 9.051467 31 C 4.494981 6.773406 6.558167 11.442459 7.717279 32 H 7.039823 8.459057 7.685555 10.041043 7.979469 33 H 5.485207 7.208774 7.030513 11.452470 8.019825 34 H 2.503649 4.249302 3.238410 7.107530 3.831384 35 H 2.116673 4.255869 4.324773 9.777414 5.690272 36 H 3.480403 1.076056 2.205487 6.594700 2.930947 37 H 4.819558 2.726487 2.720139 4.572629 2.154179 38 H 6.850001 5.056390 4.635802 2.664717 3.396908 39 H 6.159559 5.870826 4.619178 2.667142 3.396641 40 H 3.755859 4.023299 2.673797 4.583905 2.142620 41 H 4.855594 7.116031 6.287209 9.838416 6.944579 42 H 7.578585 9.968319 9.584857 13.950860 10.597862 43 H 6.467109 8.670231 8.595818 13.570307 9.808509 44 H 3.050652 4.666858 4.602591 9.546731 5.747199 45 H 2.621849 3.920348 3.444850 7.860529 4.307030 46 H 2.745749 4.790407 4.148548 8.479559 5.022506 47 H 2.700174 4.528977 4.396956 9.376834 5.560221 48 H 3.427233 5.715111 5.378402 10.156586 6.479547 21 22 23 24 25 21 C 0.000000 22 C 1.381194 0.000000 23 C 2.404696 1.398172 0.000000 24 C 2.780672 2.419161 1.396987 0.000000 25 C 2.407824 2.781466 2.405197 1.382456 0.000000 26 C 8.010447 9.054316 9.017916 7.917477 6.705567 27 C 8.711341 9.629388 9.397465 8.181054 7.086243 28 C 10.088223 11.011392 10.762529 9.527834 8.452540 29 C 10.816235 11.836508 11.716786 10.542345 9.389624 30 C 10.267553 11.381443 11.422412 10.346390 9.112522 31 C 8.909752 10.042611 10.138066 9.111315 7.850427 32 H 8.859778 9.422994 9.178462 8.326463 7.691818 33 H 8.965843 10.018737 10.224579 9.407352 8.281611 34 H 5.161862 6.039024 5.864704 4.735525 3.559314 35 H 6.795795 8.059339 8.379485 7.516664 6.144856 36 H 2.916147 4.237657 5.263259 5.278205 4.283542 37 H 1.081002 2.127647 3.379902 3.861484 3.391662 38 H 2.141451 1.080256 2.149756 3.396617 3.861688 39 H 3.860971 3.396955 2.148863 1.080315 2.142152 40 H 3.384470 3.861224 3.385782 2.138434 1.079798 41 H 8.297460 9.103388 8.738238 7.465179 6.468018 42 H 11.891434 12.903198 12.758012 11.564106 10.430519 43 H 10.972639 12.136856 12.263516 11.238033 9.974263 44 H 6.687999 7.863554 8.214866 7.471944 6.225745 45 H 5.276146 6.330548 6.569926 5.821106 4.656985 46 H 6.378093 7.351718 7.219062 6.058821 4.838061 47 H 6.761583 7.902701 8.040239 7.066833 5.765425 48 H 7.788487 8.875648 8.857924 7.737299 6.466789 26 27 28 29 30 26 C 0.000000 27 C 1.390842 0.000000 28 C 2.398655 1.382612 0.000000 29 C 2.816027 2.424465 1.382412 0.000000 30 C 2.437074 2.783414 2.377692 1.387731 0.000000 31 C 1.389658 2.373258 2.711950 2.385199 1.380110 32 H 5.183491 5.182822 5.782353 6.348289 6.342698 33 H 3.340239 4.224860 4.646637 4.370500 3.508222 34 H 3.183017 3.590407 4.972397 5.854282 5.615973 35 H 2.705438 3.936473 4.874056 4.942964 4.030481 36 H 7.235962 8.264002 9.534044 9.935011 9.104289 37 H 8.304169 9.142884 10.501399 11.113252 10.441444 38 H 10.027474 10.649622 12.032223 12.824568 12.320944 39 H 8.147566 8.229590 9.529069 10.638405 10.582141 40 H 5.892478 6.152788 7.500141 8.492522 8.311985 41 H 2.140567 1.078112 2.142557 3.396468 3.861432 42 H 3.895370 3.394929 2.139103 1.079619 2.158967 43 H 3.399962 3.862728 3.372343 2.159775 1.079916 44 H 2.887011 4.182730 5.160534 5.220508 4.249729 45 H 3.444928 4.433607 5.670266 6.125476 5.453000 46 H 3.359192 3.616841 4.722805 5.487927 5.324363 47 H 3.998257 4.617604 5.529447 5.916083 5.449250 48 H 2.664536 3.043431 3.800999 4.218034 3.951752 31 32 33 34 35 31 C 0.000000 32 H 5.784924 0.000000 33 H 2.897888 4.150035 0.000000 34 H 4.418031 5.319480 5.200116 0.000000 35 H 2.795797 7.020206 4.412446 3.510863 0.000000 36 H 7.755266 9.303794 8.052685 5.284453 5.196720 37 H 9.066051 9.275608 9.017862 5.699282 6.814714 38 H 10.967959 10.217480 10.811836 7.063282 8.930249 39 H 9.418717 8.366680 9.793661 5.001692 8.048080 40 H 7.106867 7.202961 7.770189 2.753720 5.593361 41 H 3.357589 5.080155 4.917398 3.149792 4.415068 42 H 3.376613 7.039586 5.143385 6.903033 5.941013 43 H 2.128565 7.028477 3.755590 6.533559 4.520533 44 H 2.960268 5.149506 2.562770 3.526833 2.457739 45 H 4.132077 4.662043 3.720873 2.376761 3.251342 46 H 4.351168 7.430384 6.361101 2.581159 3.053565 47 H 4.501219 8.586114 6.690165 3.872757 2.513858 48 H 3.199966 7.619240 5.749624 3.675957 2.478453 36 37 38 39 40 36 H 0.000000 37 H 2.283545 0.000000 38 H 4.694993 2.453450 0.000000 39 H 6.291100 4.941749 4.287088 0.000000 40 H 4.752811 4.282704 4.941461 2.469767 0.000000 41 H 8.189367 8.841156 10.147749 7.409377 5.483246 42 H 10.990031 12.191755 13.895900 11.621817 9.513999 43 H 9.595153 11.060904 13.042061 11.528035 9.220014 44 H 5.530417 6.675727 8.660015 8.024409 5.823773 45 H 4.820576 5.442162 7.169067 6.361037 4.323269 46 H 5.807046 6.822091 8.376483 6.278627 3.953148 47 H 5.430820 6.960008 8.834565 7.472859 5.096771 48 H 6.718926 8.081145 9.867299 7.989610 5.618362 41 42 43 44 45 41 H 0.000000 42 H 4.275929 0.000000 43 H 4.940800 2.519933 0.000000 44 H 4.640669 6.229935 4.702390 0.000000 45 H 4.474393 7.182396 6.118840 1.768791 0.000000 46 H 3.382036 6.440505 6.187220 4.648653 4.319712 47 H 4.731610 6.820512 6.074856 4.775410 4.899777 48 H 3.324445 5.108105 4.707143 4.427837 4.770881 46 47 48 46 H 0.000000 47 H 1.770494 0.000000 48 H 1.767592 1.767883 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393425 0.0703518 0.0656439 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.7056593527 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.6658368006 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65150.chk" B after Tr= 0.000006 0.000004 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2101 337. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3124 416. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54787844 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 -0.000000310 0.000000523 -0.000000599 2 9 0.000000977 0.000001065 0.000000255 3 9 0.000001001 0.000000763 0.000000459 4 8 0.000000091 0.000000022 0.000000080 5 7 0.000000789 -0.000000102 0.000000733 6 7 0.000000617 -0.000000459 0.000000862 7 7 0.000001289 -0.000000156 0.000001269 8 7 -0.000000471 -0.000000015 -0.000000398 9 7 -0.000002099 -0.000002288 -0.000000519 10 6 0.000000970 -0.000000573 0.000001240 11 6 0.000001140 0.000000107 0.000000990 12 6 0.000000461 0.000000128 0.000000373 13 6 0.000000351 0.000000334 0.000000100 14 6 0.000000104 0.000000625 -0.000000278 15 6 -0.000000044 0.000000830 -0.000000572 16 6 -0.000000177 0.000000344 -0.000000385 17 6 -0.000000683 0.000000026 -0.000000636 18 6 -0.000000721 -0.000000215 -0.000000561 19 6 -0.000002047 -0.000001812 -0.000000693 20 6 -0.000001013 -0.000000670 -0.000000529 21 6 -0.000001214 -0.000000956 -0.000000492 22 6 -0.000001389 -0.000001405 -0.000000631 23 6 -0.000001545 -0.000001529 -0.000000492 24 6 -0.000001370 -0.000001270 -0.000000294 25 6 -0.000001015 -0.000000875 -0.000000452 26 6 0.000000672 0.000000634 0.000000239 27 6 0.000000696 0.000000565 0.000000276 28 6 0.000001007 0.000000832 0.000000405 29 6 0.000001302 0.000001182 0.000000467 30 6 0.000001299 0.000001259 0.000000397 31 6 0.000000984 0.000000980 0.000000294 32 1 0.000000992 -0.000000816 0.000001398 33 1 0.000001287 0.000000414 0.000000922 34 1 -0.000000135 -0.000000143 -0.000000036 35 1 0.000000305 0.000000908 -0.000000270 36 1 -0.000000866 -0.000000033 -0.000000750 37 1 -0.000001218 -0.000000793 -0.000000616 38 1 -0.000001712 -0.000001519 -0.000000668 39 1 -0.000001440 -0.000001365 -0.000000430 40 1 -0.000000908 -0.000000644 -0.000000431 41 1 0.000000458 0.000000298 0.000000235 42 1 0.000001538 0.000001385 0.000000561 43 1 0.000001522 0.000001518 0.000000460 44 1 0.000000612 0.000000368 0.000000333 45 1 0.000000227 -0.000000137 0.000000280 46 1 -0.000000254 0.000000578 -0.000000575 47 1 -0.000000229 0.000001023 -0.000000831 48 1 0.000000167 0.000001060 -0.000000487 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002288 RMS 0.000000860 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 0.000000033 Search for a local minimum. Step number 178 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 178 DE= 4.32D-11 DEPred=-6.22D-12 R=-6.94D+00 Trust test=-6.94D+00 RLast= 3.11D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 ITU= 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 ITU= -1 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00173 0.00196 0.00310 0.00371 0.00691 Eigenvalues --- 0.00860 0.01142 0.01376 0.01700 0.01776 Eigenvalues --- 0.01839 0.01878 0.01945 0.02113 0.02127 Eigenvalues --- 0.02183 0.02194 0.02222 0.02231 0.02237 Eigenvalues --- 0.02247 0.02257 0.02267 0.02281 0.02296 Eigenvalues --- 0.02310 0.02319 0.02320 0.02335 0.02404 Eigenvalues --- 0.02503 0.02589 0.02658 0.03770 0.04565 Eigenvalues --- 0.04861 0.05001 0.05392 0.05463 0.05590 Eigenvalues --- 0.05706 0.06019 0.06601 0.06758 0.07133 Eigenvalues --- 0.07617 0.08081 0.08322 0.09526 0.12798 Eigenvalues --- 0.15292 0.15551 0.15887 0.15922 0.15996 Eigenvalues --- 0.16001 0.16001 0.16003 0.16006 0.16021 Eigenvalues --- 0.16031 0.16130 0.16233 0.16700 0.17182 Eigenvalues --- 0.19021 0.19625 0.20968 0.22059 0.22245 Eigenvalues --- 0.22712 0.23006 0.23139 0.23777 0.24111 Eigenvalues --- 0.24488 0.24647 0.24897 0.25001 0.25008 Eigenvalues --- 0.25607 0.25786 0.26023 0.26425 0.27438 Eigenvalues --- 0.29720 0.29863 0.30634 0.30965 0.32535 Eigenvalues --- 0.33769 0.34294 0.34803 0.34988 0.35047 Eigenvalues --- 0.35136 0.35329 0.35526 0.35894 0.35955 Eigenvalues --- 0.35992 0.36022 0.36034 0.36084 0.36179 Eigenvalues --- 0.36504 0.36575 0.36637 0.37341 0.38356 Eigenvalues --- 0.39233 0.41306 0.41933 0.42929 0.43212 Eigenvalues --- 0.43499 0.44250 0.46140 0.46472 0.47200 Eigenvalues --- 0.47266 0.47540 0.48007 0.48353 0.48635 Eigenvalues --- 0.48856 0.50051 0.51082 0.52332 0.52822 Eigenvalues --- 0.53079 0.53695 0.54955 0.56202 0.60955 Eigenvalues --- 0.64658 0.68365 1.29424 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 178 177 176 175 174 173 172 171 170 169 RFO step: Lambda=-2.01227403D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72891031D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004094 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27545 0.00000 0.00000 -0.00000 -0.00000 3.27545 R2 3.23734 0.00000 0.00000 -0.00000 -0.00000 3.23734 R3 2.56532 0.00000 0.00000 0.00000 0.00000 2.56532 R4 2.53478 -0.00000 0.00000 -0.00000 -0.00000 2.53478 R5 2.65006 -0.00000 0.00000 -0.00000 -0.00000 2.65006 R6 1.83392 0.00000 0.00000 -0.00000 -0.00000 1.83392 R7 2.54775 -0.00000 0.00000 -0.00000 -0.00000 2.54774 R8 2.54093 0.00000 0.00000 0.00000 0.00000 2.54093 R9 2.72097 0.00000 0.00000 -0.00000 -0.00000 2.72097 R10 2.49165 -0.00000 0.00000 0.00000 0.00000 2.49165 R11 2.56303 0.00000 0.00000 0.00000 0.00000 2.56303 R12 2.48691 0.00000 0.00000 -0.00000 -0.00000 2.48691 R13 2.45779 -0.00000 0.00000 -0.00000 -0.00000 2.45779 R14 2.60049 -0.00000 0.00000 0.00000 0.00000 2.60049 R15 2.18994 0.00000 0.00000 0.00000 0.00000 2.18994 R16 2.03545 0.00000 0.00000 -0.00000 -0.00000 2.03545 R17 2.03596 0.00000 0.00000 -0.00000 -0.00000 2.03596 R18 2.92436 -0.00000 0.00000 0.00000 0.00000 2.92436 R19 2.05397 -0.00000 0.00000 -0.00000 -0.00000 2.05397 R20 2.05527 -0.00000 0.00000 -0.00000 -0.00000 2.05527 R21 2.95011 0.00000 0.00000 -0.00000 -0.00000 2.95011 R22 2.86655 0.00000 0.00000 0.00000 0.00000 2.86655 R23 2.88940 0.00000 0.00000 0.00000 0.00000 2.88940 R24 2.83308 -0.00000 0.00000 0.00000 0.00000 2.83308 R25 2.06002 0.00000 0.00000 0.00000 0.00000 2.06002 R26 2.05621 -0.00000 0.00000 0.00000 0.00000 2.05621 R27 2.05719 0.00000 0.00000 0.00000 0.00000 2.05719 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58350 0.00000 0.00000 0.00000 0.00000 2.58350 R30 2.03345 0.00000 0.00000 -0.00000 -0.00000 2.03345 R31 2.77062 0.00000 0.00000 0.00000 0.00000 2.77062 R32 2.69818 -0.00000 0.00000 -0.00000 -0.00000 2.69817 R33 2.64210 0.00000 0.00000 0.00000 0.00000 2.64210 R34 2.64100 0.00000 0.00000 0.00000 0.00000 2.64100 R35 2.61008 -0.00000 0.00000 -0.00000 -0.00000 2.61008 R36 2.04280 0.00000 0.00000 -0.00000 -0.00000 2.04280 R37 2.64216 -0.00000 0.00000 -0.00000 -0.00000 2.64216 R38 2.04139 -0.00000 0.00000 -0.00000 -0.00000 2.04139 R39 2.63992 -0.00000 0.00000 -0.00000 -0.00000 2.63992 R40 2.61246 -0.00000 0.00000 0.00000 0.00000 2.61246 R41 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R42 2.04052 0.00000 0.00000 -0.00000 -0.00000 2.04052 R43 2.62831 0.00000 0.00000 0.00000 0.00000 2.62831 R44 2.62607 0.00000 0.00000 -0.00000 -0.00000 2.62607 R45 2.61276 -0.00000 0.00000 -0.00000 -0.00000 2.61276 R46 2.03734 -0.00000 0.00000 0.00000 0.00000 2.03734 R47 2.61238 -0.00000 0.00000 0.00000 0.00000 2.61238 R48 2.62243 -0.00000 0.00000 -0.00000 -0.00000 2.62243 R49 2.04018 -0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60803 0.00000 0.00000 0.00000 0.00000 2.60803 R51 2.04075 -0.00000 0.00000 -0.00000 -0.00000 2.04074 A1 1.56128 -0.00000 0.00000 -0.00000 -0.00000 1.56128 A2 1.86094 0.00000 0.00000 -0.00000 -0.00000 1.86094 A3 1.91584 0.00000 0.00000 0.00000 0.00000 1.91584 A4 2.12337 -0.00000 0.00000 0.00000 0.00000 2.12337 A5 2.24138 0.00000 0.00000 0.00000 0.00000 2.24138 A6 1.78269 0.00000 0.00000 0.00000 0.00000 1.78269 A7 1.78443 -0.00000 0.00000 -0.00000 -0.00000 1.78443 A8 1.95915 -0.00000 0.00000 0.00000 0.00000 1.95915 A9 2.01394 0.00000 0.00000 -0.00000 -0.00000 2.01394 A10 2.12032 0.00000 0.00000 0.00000 0.00000 2.12032 A11 2.14890 -0.00000 0.00000 -0.00000 -0.00000 2.14890 A12 1.92785 -0.00000 0.00000 0.00000 0.00000 1.92785 A13 2.13772 -0.00000 0.00000 -0.00000 -0.00000 2.13772 A14 2.21756 0.00000 0.00000 0.00000 0.00000 2.21756 A15 1.97336 -0.00000 0.00000 -0.00000 -0.00000 1.97336 A16 1.88252 0.00000 0.00000 0.00000 0.00000 1.88252 A17 1.88178 0.00000 0.00000 0.00000 0.00000 1.88178 A18 1.92858 0.00000 0.00000 0.00000 0.00000 1.92858 A19 1.89594 0.00000 0.00000 0.00000 0.00000 1.89594 A20 1.90001 -0.00000 0.00000 -0.00000 -0.00000 1.90001 A21 1.91750 -0.00000 0.00000 0.00000 0.00000 1.91750 A22 1.92777 -0.00000 0.00000 0.00000 0.00000 1.92777 A23 1.86460 0.00000 0.00000 -0.00000 -0.00000 1.86460 A24 1.90196 0.00000 0.00000 0.00000 0.00000 1.90197 A25 1.93874 -0.00000 0.00000 -0.00000 -0.00000 1.93874 A26 1.91326 -0.00000 0.00000 -0.00000 -0.00000 1.91326 A27 1.93988 -0.00000 0.00000 0.00000 0.00000 1.93988 A28 1.91813 0.00000 0.00000 0.00000 0.00000 1.91813 A29 1.87935 0.00000 0.00000 -0.00000 -0.00000 1.87935 A30 1.91655 -0.00000 0.00000 -0.00000 -0.00000 1.91655 A31 1.91307 0.00000 0.00000 -0.00000 -0.00000 1.91307 A32 1.89601 -0.00000 0.00000 -0.00000 -0.00000 1.89601 A33 1.91589 -0.00000 0.00000 -0.00000 -0.00000 1.91589 A34 1.92905 -0.00000 0.00000 0.00000 0.00000 1.92905 A35 1.92775 -0.00000 0.00000 -0.00000 -0.00000 1.92775 A36 1.89987 0.00000 0.00000 0.00000 0.00000 1.89987 A37 1.89542 0.00000 0.00000 0.00000 0.00000 1.89543 A38 1.89522 0.00000 0.00000 -0.00000 -0.00000 1.89522 A39 1.98525 0.00000 0.00000 -0.00000 -0.00000 1.98525 A40 2.14614 -0.00000 0.00000 -0.00000 -0.00000 2.14614 A41 2.15178 0.00000 0.00000 0.00000 0.00000 2.15178 A42 1.92914 -0.00000 0.00000 0.00000 0.00000 1.92914 A43 2.10859 -0.00000 0.00000 -0.00000 -0.00000 2.10859 A44 2.24521 0.00000 0.00000 0.00000 0.00000 2.24521 A45 1.98991 -0.00000 0.00000 -0.00000 -0.00000 1.98990 A46 2.08527 0.00000 0.00000 -0.00000 -0.00000 2.08527 A47 2.20796 -0.00000 0.00000 0.00000 0.00000 2.20796 A48 2.11620 0.00000 0.00000 0.00000 0.00000 2.11620 A49 2.09149 0.00000 0.00000 0.00000 0.00000 2.09149 A50 2.07549 -0.00000 0.00000 -0.00000 -0.00000 2.07549 A51 2.10841 -0.00000 0.00000 0.00000 0.00000 2.10841 A52 2.09659 0.00000 0.00000 0.00000 0.00000 2.09659 A53 2.07806 0.00000 0.00000 -0.00000 -0.00000 2.07805 A54 2.09106 0.00000 0.00000 0.00000 0.00000 2.09106 A55 2.10181 -0.00000 0.00000 -0.00000 -0.00000 2.10181 A56 2.09028 0.00000 0.00000 0.00000 0.00000 2.09028 A57 2.09400 -0.00000 0.00000 -0.00000 -0.00000 2.09400 A58 2.09695 -0.00000 0.00000 0.00000 0.00000 2.09695 A59 2.09222 0.00000 0.00000 -0.00000 -0.00000 2.09222 A60 2.09169 0.00000 0.00000 0.00000 0.00000 2.09169 A61 2.09049 0.00000 0.00000 0.00000 0.00000 2.09049 A62 2.10100 -0.00000 0.00000 -0.00000 -0.00000 2.10100 A63 2.10747 -0.00000 0.00000 0.00000 0.00000 2.10747 A64 2.08015 0.00000 0.00000 0.00000 0.00000 2.08015 A65 2.09555 0.00000 0.00000 -0.00000 -0.00000 2.09555 A66 2.10181 -0.00000 0.00000 -0.00000 -0.00000 2.10180 A67 2.13590 0.00000 0.00000 0.00000 0.00000 2.13590 A68 2.04547 -0.00000 0.00000 -0.00000 -0.00000 2.04547 A69 2.08975 0.00000 0.00000 0.00000 0.00000 2.08975 A70 2.08893 -0.00000 0.00000 0.00000 0.00000 2.08893 A71 2.10449 -0.00000 0.00000 -0.00000 -0.00000 2.10449 A72 2.07042 -0.00000 0.00000 0.00000 0.00000 2.07042 A73 2.07429 -0.00000 0.00000 0.00000 0.00000 2.07429 A74 2.13847 0.00000 0.00000 -0.00000 -0.00000 2.13847 A75 2.06400 0.00000 0.00000 0.00000 0.00000 2.06400 A76 2.09697 0.00000 0.00000 0.00000 0.00000 2.09697 A77 2.12219 -0.00000 0.00000 -0.00000 -0.00000 2.12219 A78 2.07743 0.00000 0.00000 0.00000 0.00000 2.07743 A79 2.12314 -0.00000 0.00000 -0.00000 -0.00000 2.12314 A80 2.08261 -0.00000 0.00000 0.00000 0.00000 2.08261 A81 2.07537 0.00000 0.00000 0.00000 0.00000 2.07537 A82 2.05636 -0.00000 0.00000 -0.00000 -0.00000 2.05636 A83 2.15123 -0.00000 0.00000 0.00000 0.00000 2.15123 A84 3.14006 -0.00000 0.00000 0.00000 0.00000 3.14006 A85 3.14322 0.00000 0.00000 0.00000 0.00000 3.14322 D1 -0.00011 -0.00000 0.00000 -0.00000 -0.00000 -0.00011 D2 3.13485 -0.00000 0.00000 -0.00001 -0.00001 3.13485 D3 0.00582 0.00000 0.00000 0.00000 0.00000 0.00582 D4 -3.11403 0.00000 0.00000 -0.00001 -0.00001 -3.11403 D5 1.19292 0.00000 0.00000 -0.00000 -0.00000 1.19292 D6 -0.90578 -0.00000 0.00000 -0.00001 -0.00001 -0.90579 D7 -2.98556 0.00000 0.00000 -0.00001 -0.00001 -2.98557 D8 0.00637 -0.00000 0.00000 -0.00000 -0.00000 0.00637 D9 3.07665 -0.00000 0.00000 0.00000 0.00000 3.07666 D10 -0.00848 0.00000 0.00000 0.00000 0.00000 -0.00848 D11 -3.13962 -0.00000 0.00000 0.00000 0.00000 -3.13962 D12 -3.07259 0.00000 0.00000 -0.00000 -0.00000 -3.07259 D13 0.07945 0.00000 0.00000 -0.00000 -0.00000 0.07945 D14 -1.38410 0.00000 0.00000 -0.00000 -0.00000 -1.38410 D15 2.76128 0.00000 0.00000 -0.00000 -0.00000 2.76128 D16 0.71209 -0.00000 0.00000 -0.00000 -0.00000 0.71209 D17 1.67181 0.00000 0.00000 0.00000 0.00000 1.67181 D18 -0.46600 0.00000 0.00000 0.00000 0.00000 -0.46600 D19 -2.51518 -0.00000 0.00000 0.00000 0.00000 -2.51518 D20 -0.00246 0.00000 0.00000 0.00000 0.00000 -0.00246 D21 3.13092 0.00000 0.00000 0.00000 0.00000 3.13093 D22 -0.00238 0.00000 0.00000 -0.00000 -0.00000 -0.00238 D23 -3.13562 -0.00000 0.00000 -0.00000 -0.00000 -3.13562 D24 0.00638 -0.00000 0.00000 -0.00000 -0.00000 0.00638 D25 3.13693 0.00000 0.00000 0.00000 0.00000 3.13693 D26 -0.00567 0.00000 0.00000 0.00000 0.00000 -0.00567 D27 -3.14061 0.00000 0.00000 0.00001 0.00001 -3.14060 D28 0.01041 0.00000 0.00000 -0.00000 -0.00000 0.01041 D29 -3.14120 -0.00000 0.00000 0.00000 0.00000 -3.14120 D30 1.22801 -0.00000 0.00000 -0.00000 -0.00000 1.22801 D31 -2.94089 -0.00000 0.00000 -0.00000 -0.00000 -2.94089 D32 -0.83127 -0.00000 0.00000 -0.00000 -0.00000 -0.83127 D33 -2.94327 -0.00000 0.00000 -0.00000 -0.00000 -2.94327 D34 -0.82898 -0.00000 0.00000 -0.00000 -0.00000 -0.82899 D35 1.28064 -0.00000 0.00000 -0.00000 -0.00000 1.28064 D36 -0.86007 0.00000 0.00000 -0.00000 -0.00000 -0.86007 D37 1.25422 0.00000 0.00000 -0.00000 -0.00000 1.25421 D38 -2.91935 0.00000 0.00000 -0.00000 -0.00000 -2.91935 D39 -0.96851 0.00000 0.00000 -0.00000 -0.00000 -0.96852 D40 1.15674 -0.00000 0.00000 -0.00000 -0.00000 1.15674 D41 -3.06405 0.00000 0.00000 -0.00000 -0.00000 -3.06405 D42 -3.07651 0.00000 0.00000 -0.00000 -0.00000 -3.07652 D43 -0.95125 -0.00000 0.00000 -0.00000 -0.00000 -0.95126 D44 1.11114 0.00000 0.00000 -0.00000 -0.00000 1.11113 D45 1.08152 -0.00000 0.00000 -0.00000 -0.00000 1.08151 D46 -3.07641 -0.00000 0.00000 -0.00000 -0.00000 -3.07642 D47 -1.01402 0.00000 0.00000 -0.00000 -0.00000 -1.01402 D48 0.07373 0.00000 0.00000 0.00000 0.00000 0.07373 D49 -3.07216 0.00000 0.00000 0.00000 0.00000 -3.07216 D50 2.16480 -0.00000 0.00000 0.00000 0.00000 2.16480 D51 -0.98109 -0.00000 0.00000 0.00000 0.00000 -0.98109 D52 -2.01543 0.00000 0.00000 0.00000 0.00000 -2.01543 D53 1.12187 0.00000 0.00000 0.00000 0.00000 1.12187 D54 1.01590 0.00000 0.00000 -0.00001 -0.00001 1.01590 D55 3.11179 0.00000 0.00000 -0.00001 -0.00001 3.11179 D56 -1.07365 0.00000 0.00000 -0.00001 -0.00001 -1.07366 D57 -1.11027 -0.00000 0.00000 -0.00001 -0.00001 -1.11028 D58 0.98562 -0.00000 0.00000 -0.00001 -0.00001 0.98561 D59 3.08336 -0.00000 0.00000 -0.00001 -0.00001 3.08335 D60 3.09133 0.00000 0.00000 -0.00001 -0.00001 3.09132 D61 -1.09597 0.00000 0.00000 -0.00001 -0.00001 -1.09598 D62 1.00177 0.00000 0.00000 -0.00001 -0.00001 1.00176 D63 2.29778 0.00000 0.00000 0.00003 0.00003 2.29781 D64 -0.85107 0.00000 0.00000 0.00002 0.00002 -0.85106 D65 -1.84629 0.00000 0.00000 0.00003 0.00003 -1.84626 D66 1.28804 0.00000 0.00000 0.00002 0.00002 1.28806 D67 0.24572 0.00000 0.00000 0.00003 0.00003 0.24574 D68 -2.90314 0.00000 0.00000 0.00002 0.00002 -2.90312 D69 -0.01030 -0.00000 0.00000 0.00000 0.00000 -0.01030 D70 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D71 3.10739 0.00000 0.00000 0.00001 0.00001 3.10739 D72 -0.02336 0.00000 0.00000 0.00000 0.00000 -0.02335 D73 2.90728 0.00000 0.00000 0.00005 0.00005 2.90733 D74 -0.23431 0.00000 0.00000 0.00005 0.00005 -0.23427 D75 -0.24570 0.00000 0.00000 0.00005 0.00005 -0.24565 D76 2.89589 0.00000 0.00000 0.00005 0.00005 2.89594 D77 3.13284 -0.00000 0.00000 0.00000 0.00000 3.13284 D78 -0.02646 0.00000 0.00000 0.00001 0.00001 -0.02646 D79 -0.00875 -0.00000 0.00000 0.00000 0.00000 -0.00874 D80 3.11514 0.00000 0.00000 0.00001 0.00001 3.11514 D81 -3.13592 -0.00000 0.00000 -0.00000 -0.00000 -3.13592 D82 -0.00167 0.00000 0.00000 -0.00000 -0.00000 -0.00168 D83 0.00567 -0.00000 0.00000 -0.00000 -0.00000 0.00567 D84 3.13991 0.00000 0.00000 -0.00000 -0.00000 3.13991 D85 0.00561 0.00000 0.00000 -0.00000 -0.00000 0.00561 D86 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D87 -3.11845 0.00000 0.00000 -0.00000 -0.00000 -3.11846 D88 0.01439 -0.00000 0.00000 -0.00000 -0.00000 0.01439 D89 3.13984 -0.00000 0.00000 -0.00000 -0.00000 3.13984 D90 0.00067 -0.00000 0.00000 -0.00000 -0.00000 0.00067 D91 0.00693 -0.00000 0.00000 -0.00000 -0.00000 0.00693 D92 -3.13223 -0.00000 0.00000 -0.00000 -0.00000 -3.13223 D93 3.14032 -0.00000 0.00000 0.00000 0.00000 3.14032 D94 0.00122 -0.00000 0.00000 -0.00000 -0.00000 0.00122 D95 -0.00370 -0.00000 0.00000 0.00000 0.00000 -0.00370 D96 3.14038 -0.00000 0.00000 0.00000 0.00000 3.14038 D97 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D98 -3.13370 -0.00000 0.00000 0.00000 0.00000 -3.13370 D99 3.13956 0.00000 0.00000 0.00000 0.00000 3.13957 D100 0.00539 -0.00000 0.00000 0.00000 0.00000 0.00539 D101 3.13400 -0.00000 0.00000 -0.00000 -0.00000 3.13400 D102 -0.01415 -0.00000 0.00000 -0.00000 -0.00000 -0.01415 D103 -0.00351 -0.00000 0.00000 0.00000 0.00000 -0.00351 D104 3.13152 0.00000 0.00000 0.00000 0.00000 3.13152 D105 0.03077 0.00000 0.00000 0.00000 0.00000 0.03077 D106 -3.13430 0.00000 0.00000 0.00000 0.00000 -3.13430 D107 -3.11498 0.00000 0.00000 -0.00000 -0.00000 -3.11499 D108 0.00313 0.00000 0.00000 -0.00000 -0.00000 0.00313 D109 -3.14026 0.00000 0.00000 0.00000 0.00000 -3.14026 D110 -0.00066 0.00000 0.00000 -0.00000 -0.00000 -0.00066 D111 0.00795 -0.00000 0.00000 -0.00000 -0.00000 0.00795 D112 -3.13564 -0.00000 0.00000 -0.00000 -0.00000 -3.13564 D113 -3.13826 -0.00000 0.00000 -0.00000 -0.00000 -3.13826 D114 -0.00363 -0.00000 0.00000 -0.00000 -0.00000 -0.00363 D115 0.00534 -0.00000 0.00000 0.00000 0.00000 0.00534 D116 3.13996 0.00000 0.00000 0.00000 0.00000 3.13996 D117 -0.00564 -0.00000 0.00000 -0.00000 -0.00000 -0.00564 D118 3.13151 -0.00000 0.00000 0.00000 0.00000 3.13151 D119 -3.14016 -0.00000 0.00000 -0.00000 -0.00000 -3.14016 D120 -0.00302 -0.00000 0.00000 0.00000 0.00000 -0.00302 D121 3.11986 0.00000 0.00000 0.00000 0.00000 3.11986 D122 0.00151 0.00000 0.00000 0.00000 0.00000 0.00151 D123 -0.01739 -0.00000 0.00000 0.00000 0.00000 -0.01739 D124 -3.13574 0.00000 0.00000 0.00000 0.00000 -3.13574 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 0.000041 0.000004 NO Predicted change in Energy=-1.456301D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901161 8.086268 6.690731 2 9 0 -1.728361 11.014394 3.034135 3 9 0 2.309216 9.219925 -0.088464 4 8 0 1.183018 8.321551 4.465786 5 7 0 1.082119 11.276525 4.991509 6 7 0 2.353317 11.065649 5.388062 7 7 0 2.189137 12.999823 4.228905 8 7 0 -0.473193 7.322548 6.508634 9 7 0 3.562771 4.013023 12.045132 10 6 0 2.973069 12.125767 4.907888 11 6 0 1.006487 12.426889 4.299480 12 6 0 0.044197 10.308587 5.234527 13 6 0 0.064048 9.132850 4.228538 14 6 0 -1.251574 8.307426 4.386447 15 6 0 -1.243555 7.077590 3.477986 16 6 0 -1.419513 7.883126 5.814513 17 6 0 -2.169800 7.365880 8.062209 18 6 0 -0.873575 7.026027 7.791395 19 6 0 2.812871 4.525997 11.325771 20 6 0 0.072002 6.389153 8.713282 21 6 0 -0.186760 6.321700 10.085609 22 6 0 0.705697 5.710442 10.944433 23 6 0 1.886745 5.156840 10.440910 24 6 0 2.159091 5.225076 9.072429 25 6 0 1.257308 5.835995 8.221106 26 6 0 0.181198 9.636754 2.802572 27 6 0 1.215620 9.197563 1.983107 28 6 0 1.303572 9.659248 0.682827 29 6 0 0.394434 10.553033 0.148336 30 6 0 -0.638783 11.002668 0.958327 31 6 0 -0.723224 10.538861 2.255423 32 1 0 4.028645 12.277087 5.059647 33 1 0 0.081403 12.794391 3.887269 34 1 0 1.035044 7.887694 5.321170 35 1 0 -2.084297 8.956788 4.115803 36 1 0 -2.728260 7.215751 8.969667 37 1 0 -1.085779 6.764745 10.490630 38 1 0 0.501001 5.664337 12.004115 39 1 0 3.072659 4.797787 8.685262 40 1 0 1.460775 5.884291 7.161752 41 1 0 1.945474 8.504551 2.369595 42 1 0 0.500674 10.889582 -0.871970 43 1 0 -1.373823 11.707999 0.599939 44 1 0 -0.910506 10.826679 5.195707 45 1 0 0.187966 9.910932 6.236565 46 1 0 -0.384001 6.452767 3.711909 47 1 0 -2.151536 6.493609 3.618083 48 1 0 -1.181215 7.376842 2.433268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829086 0.000000 3 F 8.625004 5.410432 0.000000 4 O 4.656850 4.216297 4.776672 0.000000 5 N 5.378812 3.434941 5.616182 3.003072 0.000000 6 N 6.179255 4.712079 5.779358 3.122541 1.348208 7 N 7.490978 4.551504 5.739488 4.791098 2.185591 8 N 2.551755 5.222769 7.406993 2.813231 4.511608 9 N 9.329702 12.578288 13.263008 9.037317 10.424284 10 C 7.348650 5.181654 5.817917 4.227505 2.074583 11 C 6.311005 3.328008 5.588898 4.112496 1.344604 12 C 3.966657 2.912361 5.886402 2.415821 1.439876 13 C 3.993769 2.859989 4.866710 1.402351 2.492777 14 C 2.842494 3.063291 5.791090 2.435926 3.824628 15 C 3.753241 3.991299 5.470955 2.900249 5.032948 16 C 1.733293 4.198897 7.108839 2.963857 4.295423 17 C 1.713126 6.228005 9.483277 5.008887 5.941155 18 C 2.539031 6.266519 8.776989 4.119179 5.452600 19 C 8.173694 11.466181 12.351979 8.007623 9.417431 20 C 3.976256 7.542338 9.512578 4.796847 6.225620 21 C 4.691147 8.609366 10.869285 6.120302 7.218740 22 C 6.062009 9.830023 11.688138 7.001328 8.158449 23 C 6.750514 10.111392 11.294019 6.797995 8.233708 24 C 6.282122 9.224396 9.995164 5.635781 7.377927 25 C 4.969772 7.914209 9.033629 4.503991 6.329326 26 C 5.198338 2.365994 3.613904 2.345140 2.879575 27 C 6.351739 3.615600 2.342618 2.632899 3.659288 28 C 7.499930 4.069114 1.341349 4.014318 4.607533 29 C 7.729735 3.612056 2.345132 4.923592 4.944964 30 C 6.817932 2.344418 3.600646 4.775942 4.393525 31 C 5.516392 1.357507 4.053282 3.665505 3.359997 32 H 8.261090 6.232191 6.229424 4.908822 3.112520 33 H 6.238711 2.677960 5.791927 4.642687 2.127133 34 H 4.172390 4.758486 5.715111 0.970468 3.405153 35 H 2.838190 2.351689 6.086713 3.346844 4.021721 36 H 2.445658 7.117586 10.556639 6.066781 6.843583 37 H 4.413758 8.606494 11.378538 6.623430 7.436147 38 H 6.758144 10.679593 12.733512 8.021991 9.000612 39 H 7.104842 9.676323 9.854766 5.813056 7.718815 40 H 4.908874 7.316130 8.025705 3.644943 5.824905 41 H 6.506693 4.498666 2.585754 2.238045 3.911989 42 H 8.753599 4.499093 2.583111 5.962552 5.904929 43 H 7.248962 2.555797 4.497688 5.740231 5.050120 44 H 3.702386 2.318731 6.393022 3.345340 2.052953 45 H 3.616403 3.891722 6.706951 2.579131 2.052930 46 H 4.228215 4.803657 5.417879 2.552692 5.201493 47 H 3.541139 4.577944 6.408557 3.896052 5.934569 48 H 4.646234 3.727224 4.683930 3.257791 5.184092 6 7 8 9 10 6 N 0.000000 7 N 2.260892 0.000000 8 N 4.822411 6.672078 0.000000 9 N 9.773376 11.989280 7.608861 0.000000 10 C 1.318526 1.356297 6.124543 10.821488 0.000000 11 C 2.202711 1.316014 5.755356 11.718483 2.080451 12 C 2.434902 3.585358 3.287472 9.919618 3.462243 13 C 3.212625 4.412424 2.960517 9.977616 4.228649 14 C 4.648254 5.820817 2.465672 10.013753 5.718325 15 C 5.700042 6.886225 3.136604 10.290205 6.731168 16 C 4.954246 6.458878 1.300604 8.866873 6.173876 17 C 6.426347 8.089244 2.300858 7.743880 7.684749 18 C 5.701525 7.599854 1.376120 6.844971 7.008469 19 C 8.845033 11.070695 6.467126 1.158867 9.948436 20 C 6.175038 8.263949 2.455389 5.378911 7.470338 21 C 7.143107 9.194738 3.725384 4.819616 8.395267 22 C 7.890890 10.021676 4.864667 3.500805 9.096002 23 C 7.788645 10.009638 5.071725 2.586678 8.964395 24 C 6.908297 9.160094 4.230999 3.503762 8.100956 25 C 6.047864 8.253873 2.852549 4.823023 7.313172 26 C 3.666688 4.168511 4.417994 11.335179 4.292096 27 C 4.046952 4.522005 5.181522 11.559970 4.496371 28 C 5.021868 4.951599 6.523579 12.887428 5.169340 29 C 5.617359 5.085153 7.186251 13.940725 5.637037 30 C 5.345950 4.762609 6.661577 13.763191 5.468625 31 C 4.422221 4.293345 5.338257 12.521769 4.818343 32 H 2.093362 2.143891 6.849349 10.830918 1.077111 33 H 3.225294 2.145101 6.092636 12.481309 3.138543 34 H 3.441179 5.353395 2.001060 8.161749 4.678462 35 H 5.075269 5.883976 3.315424 10.918078 6.020530 36 H 7.312457 8.950481 3.339673 7.700196 8.550524 37 H 7.507419 9.423931 4.067271 5.621162 8.739668 38 H 8.739417 10.821879 5.822288 3.478930 9.910481 39 H 7.118642 9.376200 4.866743 3.484938 8.244863 40 H 5.548790 7.730647 2.497073 5.636260 6.806097 41 H 3.979535 4.870716 4.937482 10.789137 4.540054 42 H 6.530795 5.772604 8.255027 14.950418 6.406845 43 H 6.101665 5.247179 7.413231 14.648381 6.134202 44 H 3.278208 3.907051 3.767487 10.646630 4.105195 45 H 2.596550 4.192450 2.685309 8.939467 3.798378 46 H 5.619704 7.053529 2.930213 9.537922 6.699494 47 H 6.658083 7.845086 3.443727 10.479587 7.723107 48 H 5.901781 6.797169 4.136768 11.234259 6.777471 11 12 13 14 15 11 C 0.000000 12 C 2.507493 0.000000 13 C 3.426941 1.547503 0.000000 14 C 4.698552 2.530397 1.561129 0.000000 15 C 5.861104 3.896547 2.548969 1.529006 0.000000 16 C 5.369040 2.891660 2.505610 1.499202 2.477742 17 C 7.061214 4.642962 4.775908 3.903956 4.685738 18 C 6.700554 4.260878 4.244031 3.657668 4.329554 19 C 10.726410 8.843481 8.896619 8.886682 9.195267 20 C 7.537186 5.240656 5.257458 4.914583 5.441779 21 C 8.495673 6.283439 6.501596 6.128407 6.734156 22 C 9.452859 7.360948 7.564909 7.320001 7.836868 23 C 9.557491 7.552610 7.597661 7.512108 7.872126 24 C 8.716401 6.711509 6.566824 6.564445 6.804968 25 C 7.673458 5.513200 5.313542 5.206445 5.503913 26 C 3.272109 2.526763 1.516911 2.515672 3.005897 27 C 3.979683 3.630198 2.524335 3.557448 3.574422 28 C 4.563800 4.767141 3.792832 4.698191 4.578834 29 C 4.595426 5.104092 4.332911 5.070866 5.084121 30 C 3.987308 4.385669 3.832032 4.403618 4.703261 31 C 3.276389 3.084967 2.547518 3.130451 3.707533 32 H 3.119893 4.447628 5.127865 6.640190 7.571823 33 H 1.077384 2.827669 3.677452 4.707321 5.882588 34 H 4.652844 2.617252 1.920180 2.505694 3.040659 35 H 4.650623 2.758513 2.158494 1.090114 2.155236 36 H 7.931894 5.586003 5.826711 4.937434 5.690518 37 H 8.646837 6.439121 6.792924 6.298285 7.021391 38 H 10.263968 8.222230 8.525322 8.251442 8.816781 39 H 9.039211 7.172731 6.907018 7.035364 7.137431 40 H 7.155737 5.029441 4.594314 4.575011 4.723080 41 H 4.471118 3.882942 2.718491 3.785191 3.665332 42 H 5.418769 6.151035 5.412202 6.114643 6.041170 43 H 4.457498 5.044655 4.676066 5.090824 5.453514 44 H 2.653066 1.086915 2.180420 2.667933 4.137288 45 H 3.279073 1.087603 2.157068 2.840149 4.205572 46 H 6.161886 4.167622 2.765953 2.155793 1.088097 47 H 6.755829 4.689157 3.499580 2.165697 1.088619 48 H 5.811348 4.236014 2.803076 2.164681 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.425409 0.000000 18 C 2.222775 1.367128 0.000000 19 C 7.717340 6.598695 5.686109 0.000000 20 C 3.586005 2.530527 1.466151 4.220048 0.000000 21 C 4.711686 3.019421 2.496238 3.709493 1.398137 22 C 5.962646 4.395017 3.763842 2.447143 2.416661 23 C 6.306150 5.195540 4.258304 1.427813 2.792237 24 C 5.521381 4.933851 3.752537 2.448201 2.416610 25 C 4.140991 3.756443 2.478203 3.711443 1.397559 26 C 3.835267 6.192563 5.728594 10.280586 6.745022 27 C 4.832323 7.195250 6.543433 10.566934 7.381754 28 C 6.074866 8.472256 7.887050 11.912199 8.757767 29 C 6.521072 8.908571 8.512578 12.927066 9.528912 30 C 5.824399 8.126216 7.909464 12.702168 9.051467 31 C 4.494983 6.773415 6.558171 11.442452 7.717280 32 H 7.039826 8.459081 7.685561 10.041007 7.979463 33 H 5.485212 7.208798 7.030520 11.452448 8.019823 34 H 2.503649 4.249307 3.238412 7.107525 3.831384 35 H 2.116673 4.255868 4.324773 9.777412 5.690271 36 H 3.480403 1.076056 2.205488 6.594705 2.930950 37 H 4.819566 2.726480 2.720141 4.572627 2.154180 38 H 6.850005 5.056387 4.635803 2.664716 3.396908 39 H 6.159555 5.870832 4.619178 2.667142 3.396641 40 H 3.755855 4.023307 2.673798 4.583904 2.142620 41 H 4.855592 7.116032 6.287209 9.838412 6.944579 42 H 7.578585 9.968323 9.584859 13.950855 10.597862 43 H 6.467112 8.670240 8.595822 13.570300 9.808510 44 H 3.050659 4.666882 4.602600 9.546718 5.747199 45 H 2.621853 3.920373 3.444857 7.860512 4.307029 46 H 2.745753 4.790404 4.148557 8.479583 5.022522 47 H 2.700170 4.528956 4.396952 9.376848 5.560223 48 H 3.427233 5.715102 5.378405 10.156605 6.479557 21 22 23 24 25 21 C 0.000000 22 C 1.381194 0.000000 23 C 2.404696 1.398172 0.000000 24 C 2.780672 2.419160 1.396986 0.000000 25 C 2.407823 2.781465 2.405197 1.382456 0.000000 26 C 8.010468 9.054331 9.017912 7.917453 6.705542 27 C 8.711360 9.629403 9.397462 8.181031 7.086220 28 C 10.088241 11.011407 10.762526 9.527812 8.452518 29 C 10.816254 11.836523 11.716782 10.542323 9.389602 30 C 10.267573 11.381459 11.422407 10.346367 9.112499 31 C 8.909773 10.042626 10.138062 9.111291 7.850404 32 H 8.859829 9.423032 9.178434 8.326374 7.691736 33 H 8.965883 10.018765 10.224562 9.407295 8.281557 34 H 5.161882 6.039039 5.864700 4.735500 3.559284 35 H 6.795801 8.059343 8.379485 7.516658 6.144850 36 H 2.916141 4.237655 5.263264 5.278215 4.283553 37 H 1.081002 2.127646 3.379901 3.861484 3.391662 38 H 2.141450 1.080256 2.149756 3.396616 3.861687 39 H 3.860970 3.396955 2.148863 1.080315 2.142152 40 H 3.384470 3.861223 3.385782 2.138433 1.079797 41 H 8.297477 9.103403 8.738235 7.465157 6.467994 42 H 11.891453 12.903213 12.758009 11.564084 10.430497 43 H 10.972660 12.136872 12.263512 11.238010 9.974241 44 H 6.688033 7.863578 8.214856 7.471905 6.225704 45 H 5.276186 6.330575 6.569913 5.821056 4.656931 46 H 6.378098 7.351728 7.219085 6.058855 4.838095 47 H 6.761566 7.902691 8.040251 7.066864 5.765456 48 H 7.788490 8.875655 8.857941 7.737324 6.466813 26 27 28 29 30 26 C 0.000000 27 C 1.390843 0.000000 28 C 2.398656 1.382612 0.000000 29 C 2.816027 2.424465 1.382412 0.000000 30 C 2.437074 2.783414 2.377692 1.387731 0.000000 31 C 1.389658 2.373258 2.711950 2.385199 1.380110 32 H 5.183493 5.182825 5.782357 6.348293 6.342701 33 H 3.340240 4.224862 4.646640 4.370503 3.508225 34 H 3.183016 3.590408 4.972397 5.854282 5.615973 35 H 2.705438 3.936474 4.874057 4.942966 4.030483 36 H 7.235970 8.264006 9.534047 9.935017 9.104297 37 H 8.304209 9.142920 10.501435 11.113289 10.441484 38 H 10.027500 10.649647 12.032248 12.824594 12.320971 39 H 8.147526 8.229550 9.529031 10.638366 10.582101 40 H 5.892430 6.152742 7.500098 8.492481 8.311943 41 H 2.140567 1.078112 2.142557 3.396468 3.861432 42 H 3.895370 3.394929 2.139103 1.079619 2.158967 43 H 3.399962 3.862727 3.372343 2.159775 1.079916 44 H 2.887011 4.182730 5.160534 5.220508 4.249728 45 H 3.444928 4.433608 5.670267 6.125476 5.453000 46 H 3.359183 3.616828 4.722791 5.487913 5.324352 47 H 3.998257 4.617603 5.529446 5.916083 5.449251 48 H 2.664537 3.043434 3.800998 4.218030 3.951747 31 32 33 34 35 31 C 0.000000 32 H 5.784925 0.000000 33 H 2.897890 4.150035 0.000000 34 H 4.418030 5.319475 5.200113 0.000000 35 H 2.795799 7.020206 4.412447 3.510863 0.000000 36 H 7.755276 9.303824 8.052714 5.284458 5.196719 37 H 9.066092 9.275711 9.017945 5.699318 6.814727 38 H 10.967986 10.217553 10.811889 7.063306 8.930256 39 H 9.418677 8.366536 9.793570 5.001651 8.048070 40 H 7.106823 7.202822 7.770096 2.753655 5.593351 41 H 3.357589 5.080158 4.917400 3.149792 4.415068 42 H 3.376613 7.039590 5.143388 6.903033 5.941015 43 H 2.128566 7.028479 3.755592 6.533559 4.520536 44 H 2.960267 5.149505 2.562769 3.526831 2.457737 45 H 4.132077 4.662043 3.720872 2.376758 3.251339 46 H 4.351159 7.430380 6.361097 2.581168 3.053565 47 H 4.501220 8.586114 6.690167 3.872759 2.513861 48 H 3.199961 7.619246 5.749623 3.675969 2.478449 36 37 38 39 40 36 H 0.000000 37 H 2.283524 0.000000 38 H 4.694986 2.453448 0.000000 39 H 6.291113 4.941749 4.287088 0.000000 40 H 4.752826 4.282705 4.941460 2.469766 0.000000 41 H 8.189369 8.841189 10.147774 7.409338 5.483198 42 H 10.990035 12.191792 13.895926 11.621779 9.513959 43 H 9.595162 11.060945 13.042088 11.527995 9.219973 44 H 5.530444 6.675795 8.660055 8.024346 5.823702 45 H 4.820604 5.442240 7.169114 6.360960 4.323175 46 H 5.807041 6.822088 8.376488 6.278670 3.953199 47 H 5.430796 6.959975 8.834544 7.472905 5.096826 48 H 6.718914 8.081141 9.867301 7.989642 5.618396 41 42 43 44 45 41 H 0.000000 42 H 4.275928 0.000000 43 H 4.940800 2.519933 0.000000 44 H 4.640669 6.229935 4.702390 0.000000 45 H 4.474394 7.182397 6.118840 1.768791 0.000000 46 H 3.382023 6.440491 6.187210 4.648653 4.319716 47 H 4.731607 6.820511 6.074858 4.775411 4.899777 48 H 3.324450 5.108101 4.707135 4.427836 4.770884 46 47 48 46 H 0.000000 47 H 1.770494 0.000000 48 H 1.767593 1.767883 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393420 0.0703520 0.0656438 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.7054942098 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.6656716637 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65150.chk" B after Tr= -0.000022 -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= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 2.85D-15 for 3563 3314. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3124 416. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54787844 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 -0.000000236 0.000000496 -0.000000555 2 9 0.000001006 0.000001036 0.000000238 3 9 0.000001066 0.000000743 0.000000412 4 8 0.000000146 -0.000000041 0.000000105 5 7 0.000000581 0.000000101 0.000000724 6 7 0.000000796 -0.000000562 0.000000858 7 7 0.000001313 -0.000000260 0.000001265 8 7 -0.000000446 -0.000000038 -0.000000450 9 7 -0.000002093 -0.000002241 -0.000000519 10 6 0.000000970 -0.000000436 0.000001238 11 6 0.000001098 0.000000002 0.000001011 12 6 0.000000476 0.000000002 0.000000320 13 6 0.000000282 0.000000539 0.000000087 14 6 0.000000144 0.000000604 -0.000000314 15 6 -0.000000054 0.000000878 -0.000000498 16 6 -0.000000268 0.000000355 -0.000000452 17 6 -0.000000703 0.000000070 -0.000000640 18 6 -0.000000776 -0.000000266 -0.000000423 19 6 -0.000001844 -0.000002065 -0.000000505 20 6 -0.000001018 -0.000000669 -0.000000488 21 6 -0.000001264 -0.000000868 -0.000000639 22 6 -0.000001532 -0.000001296 -0.000000575 23 6 -0.000001585 -0.000001464 -0.000000461 24 6 -0.000001392 -0.000001256 -0.000000564 25 6 -0.000001102 -0.000000881 -0.000000475 26 6 0.000000717 0.000000607 0.000000194 27 6 0.000000694 0.000000541 0.000000316 28 6 0.000000896 0.000000885 0.000000442 29 6 0.000001343 0.000001176 0.000000437 30 6 0.000001282 0.000001231 0.000000466 31 6 0.000000942 0.000001014 0.000000288 32 1 0.000000988 -0.000000826 0.000001416 33 1 0.000001320 0.000000447 0.000000921 34 1 -0.000000140 -0.000000126 -0.000000061 35 1 0.000000305 0.000000885 -0.000000262 36 1 -0.000000815 -0.000000056 -0.000000745 37 1 -0.000001182 -0.000000747 -0.000000621 38 1 -0.000001682 -0.000001505 -0.000000598 39 1 -0.000001396 -0.000001427 -0.000000421 40 1 -0.000000925 -0.000000667 -0.000000442 41 1 0.000000467 0.000000311 0.000000246 42 1 0.000001545 0.000001385 0.000000560 43 1 0.000001513 0.000001519 0.000000466 44 1 0.000000616 0.000000365 0.000000316 45 1 0.000000236 -0.000000136 0.000000300 46 1 -0.000000257 0.000000563 -0.000000587 47 1 -0.000000234 0.000001034 -0.000000837 48 1 0.000000204 0.000001043 -0.000000495 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002241 RMS 0.000000860 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 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= -4.73D-11 DEPred=-1.46D-11 R= 3.25D+00 Trust test= 3.25D+00 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 ITU= 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00173 0.00196 0.00310 0.00371 0.00691 Eigenvalues --- 0.00860 0.01142 0.01376 0.01700 0.01776 Eigenvalues --- 0.01839 0.01878 0.01945 0.02113 0.02127 Eigenvalues --- 0.02183 0.02194 0.02222 0.02231 0.02237 Eigenvalues --- 0.02247 0.02257 0.02267 0.02281 0.02296 Eigenvalues --- 0.02310 0.02319 0.02320 0.02335 0.02404 Eigenvalues --- 0.02503 0.02589 0.02658 0.03770 0.04565 Eigenvalues --- 0.04861 0.05001 0.05392 0.05463 0.05590 Eigenvalues --- 0.05706 0.06019 0.06601 0.06758 0.07133 Eigenvalues --- 0.07617 0.08081 0.08322 0.09526 0.12798 Eigenvalues --- 0.15292 0.15551 0.15887 0.15922 0.15996 Eigenvalues --- 0.16001 0.16001 0.16003 0.16006 0.16021 Eigenvalues --- 0.16031 0.16130 0.16233 0.16700 0.17182 Eigenvalues --- 0.19021 0.19625 0.20968 0.22059 0.22245 Eigenvalues --- 0.22712 0.23006 0.23139 0.23777 0.24111 Eigenvalues --- 0.24488 0.24647 0.24897 0.25001 0.25008 Eigenvalues --- 0.25607 0.25786 0.26023 0.26425 0.27438 Eigenvalues --- 0.29720 0.29863 0.30634 0.30965 0.32535 Eigenvalues --- 0.33769 0.34294 0.34803 0.34988 0.35047 Eigenvalues --- 0.35136 0.35329 0.35526 0.35894 0.35955 Eigenvalues --- 0.35992 0.36022 0.36034 0.36084 0.36179 Eigenvalues --- 0.36504 0.36575 0.36637 0.37341 0.38356 Eigenvalues --- 0.39233 0.41306 0.41933 0.42929 0.43212 Eigenvalues --- 0.43499 0.44250 0.46140 0.46472 0.47200 Eigenvalues --- 0.47266 0.47540 0.48007 0.48353 0.48635 Eigenvalues --- 0.48856 0.50051 0.51082 0.52332 0.52822 Eigenvalues --- 0.53079 0.53695 0.54955 0.56202 0.60955 Eigenvalues --- 0.64658 0.68365 1.29424 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 179 178 177 176 175 174 173 172 171 170 RFO step: Lambda=-3.65963693D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72891029D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005927 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27545 0.00000 0.00000 0.00000 0.00000 3.27545 R2 3.23734 -0.00000 0.00000 0.00000 0.00000 3.23734 R3 2.56532 -0.00000 0.00000 -0.00000 -0.00000 2.56532 R4 2.53478 0.00000 0.00000 0.00000 0.00000 2.53478 R5 2.65006 0.00000 0.00000 0.00000 0.00000 2.65006 R6 1.83392 -0.00000 0.00000 -0.00000 -0.00000 1.83392 R7 2.54774 0.00000 0.00000 0.00000 0.00000 2.54775 R8 2.54093 -0.00000 0.00000 -0.00000 -0.00000 2.54093 R9 2.72097 0.00000 0.00000 0.00000 0.00000 2.72097 R10 2.49165 0.00000 0.00000 -0.00000 -0.00000 2.49165 R11 2.56303 -0.00000 0.00000 -0.00000 -0.00000 2.56303 R12 2.48691 0.00000 0.00000 0.00000 0.00000 2.48691 R13 2.45779 -0.00000 0.00000 0.00000 0.00000 2.45779 R14 2.60049 0.00000 0.00000 -0.00000 -0.00000 2.60049 R15 2.18994 -0.00000 0.00000 -0.00000 -0.00000 2.18994 R16 2.03545 -0.00000 0.00000 0.00000 0.00000 2.03545 R17 2.03596 -0.00000 0.00000 -0.00000 -0.00000 2.03596 R18 2.92436 -0.00000 0.00000 -0.00000 -0.00000 2.92436 R19 2.05397 -0.00000 0.00000 0.00000 0.00000 2.05397 R20 2.05527 0.00000 0.00000 0.00000 0.00000 2.05527 R21 2.95011 0.00000 0.00000 0.00000 0.00000 2.95011 R22 2.86655 -0.00000 0.00000 -0.00000 -0.00000 2.86655 R23 2.88940 -0.00000 0.00000 -0.00000 -0.00000 2.88940 R24 2.83308 0.00000 0.00000 -0.00000 -0.00000 2.83308 R25 2.06002 -0.00000 0.00000 -0.00000 -0.00000 2.06002 R26 2.05621 -0.00000 0.00000 -0.00000 -0.00000 2.05621 R27 2.05719 0.00000 0.00000 0.00000 0.00000 2.05719 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58350 -0.00000 0.00000 -0.00000 -0.00000 2.58350 R30 2.03345 -0.00000 0.00000 0.00000 0.00000 2.03345 R31 2.77062 -0.00000 0.00000 -0.00000 -0.00000 2.77062 R32 2.69817 0.00000 0.00000 0.00000 0.00000 2.69818 R33 2.64210 -0.00000 0.00000 -0.00000 -0.00000 2.64210 R34 2.64100 -0.00000 0.00000 -0.00000 -0.00000 2.64100 R35 2.61008 0.00000 0.00000 0.00000 0.00000 2.61008 R36 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 R37 2.64216 0.00000 0.00000 -0.00000 -0.00000 2.64216 R38 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R39 2.63992 0.00000 0.00000 0.00000 0.00000 2.63992 R40 2.61246 0.00000 0.00000 -0.00000 -0.00000 2.61246 R41 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R42 2.04052 0.00000 0.00000 0.00000 0.00000 2.04052 R43 2.62831 -0.00000 0.00000 -0.00000 -0.00000 2.62831 R44 2.62607 -0.00000 0.00000 0.00000 0.00000 2.62607 R45 2.61276 0.00000 0.00000 0.00000 0.00000 2.61276 R46 2.03734 -0.00000 0.00000 -0.00000 -0.00000 2.03734 R47 2.61238 -0.00000 0.00000 -0.00000 -0.00000 2.61238 R48 2.62243 0.00000 0.00000 0.00000 0.00000 2.62243 R49 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60803 -0.00000 0.00000 -0.00000 -0.00000 2.60803 R51 2.04074 0.00000 0.00000 0.00000 0.00000 2.04075 A1 1.56128 0.00000 0.00000 0.00000 0.00000 1.56128 A2 1.86094 -0.00000 0.00000 0.00000 0.00000 1.86094 A3 1.91584 -0.00000 0.00000 -0.00000 -0.00000 1.91584 A4 2.12337 -0.00000 0.00000 -0.00000 -0.00000 2.12337 A5 2.24138 0.00000 0.00000 0.00000 0.00000 2.24138 A6 1.78269 -0.00000 0.00000 -0.00000 -0.00000 1.78269 A7 1.78443 0.00000 0.00000 0.00000 0.00000 1.78443 A8 1.95915 0.00000 0.00000 -0.00000 -0.00000 1.95915 A9 2.01394 -0.00000 0.00000 0.00000 0.00000 2.01394 A10 2.12032 0.00000 0.00000 -0.00000 -0.00000 2.12032 A11 2.14890 0.00000 0.00000 0.00000 0.00000 2.14890 A12 1.92785 -0.00000 0.00000 0.00000 0.00000 1.92785 A13 2.13772 0.00000 0.00000 0.00000 0.00000 2.13772 A14 2.21756 -0.00000 0.00000 -0.00000 -0.00000 2.21756 A15 1.97336 0.00000 0.00000 0.00000 0.00000 1.97336 A16 1.88252 -0.00000 0.00000 -0.00000 -0.00000 1.88252 A17 1.88178 -0.00000 0.00000 -0.00000 -0.00000 1.88178 A18 1.92858 -0.00000 0.00000 -0.00000 -0.00000 1.92858 A19 1.89594 -0.00000 0.00000 -0.00000 -0.00000 1.89594 A20 1.90001 0.00000 0.00000 0.00000 0.00000 1.90001 A21 1.91750 0.00000 0.00000 -0.00000 -0.00000 1.91750 A22 1.92777 0.00000 0.00000 -0.00000 -0.00000 1.92777 A23 1.86460 -0.00000 0.00000 0.00000 0.00000 1.86460 A24 1.90197 -0.00000 0.00000 -0.00000 -0.00000 1.90196 A25 1.93874 0.00000 0.00000 0.00000 0.00000 1.93875 A26 1.91326 0.00000 0.00000 0.00000 0.00000 1.91326 A27 1.93988 0.00000 0.00000 -0.00000 -0.00000 1.93988 A28 1.91813 -0.00000 0.00000 -0.00000 -0.00000 1.91813 A29 1.87935 -0.00000 0.00000 0.00000 0.00000 1.87935 A30 1.91655 0.00000 0.00000 0.00000 0.00000 1.91655 A31 1.91307 -0.00000 0.00000 0.00000 0.00000 1.91307 A32 1.89601 0.00000 0.00000 0.00000 0.00000 1.89601 A33 1.91589 0.00000 0.00000 0.00000 0.00000 1.91589 A34 1.92905 -0.00000 0.00000 -0.00000 -0.00000 1.92905 A35 1.92775 0.00000 0.00000 0.00000 0.00000 1.92775 A36 1.89987 -0.00000 0.00000 -0.00000 -0.00000 1.89987 A37 1.89543 -0.00000 0.00000 -0.00000 -0.00000 1.89542 A38 1.89522 -0.00000 0.00000 0.00000 0.00000 1.89522 A39 1.98525 -0.00000 0.00000 0.00000 0.00000 1.98525 A40 2.14614 0.00000 0.00000 0.00000 0.00000 2.14614 A41 2.15178 -0.00000 0.00000 -0.00000 -0.00000 2.15178 A42 1.92914 -0.00000 0.00000 -0.00000 -0.00000 1.92914 A43 2.10859 0.00000 0.00000 0.00000 0.00000 2.10859 A44 2.24521 -0.00000 0.00000 -0.00000 -0.00000 2.24521 A45 1.98990 0.00000 0.00000 0.00000 0.00000 1.98991 A46 2.08527 -0.00000 0.00000 0.00000 0.00000 2.08527 A47 2.20796 -0.00000 0.00000 -0.00000 -0.00000 2.20796 A48 2.11620 -0.00000 0.00000 -0.00000 -0.00000 2.11620 A49 2.09149 -0.00000 0.00000 -0.00000 -0.00000 2.09149 A50 2.07549 0.00000 0.00000 0.00000 0.00000 2.07549 A51 2.10841 -0.00000 0.00000 -0.00000 -0.00000 2.10840 A52 2.09659 -0.00000 0.00000 -0.00000 -0.00000 2.09659 A53 2.07805 0.00000 0.00000 0.00000 0.00000 2.07806 A54 2.09106 -0.00000 0.00000 -0.00000 -0.00000 2.09106 A55 2.10181 0.00000 0.00000 0.00000 0.00000 2.10181 A56 2.09028 -0.00000 0.00000 -0.00000 -0.00000 2.09028 A57 2.09400 0.00000 0.00000 0.00000 0.00000 2.09400 A58 2.09695 -0.00000 0.00000 -0.00000 -0.00000 2.09695 A59 2.09222 -0.00000 0.00000 0.00000 0.00000 2.09223 A60 2.09169 0.00000 0.00000 -0.00000 -0.00000 2.09169 A61 2.09049 -0.00000 0.00000 -0.00000 -0.00000 2.09049 A62 2.10100 0.00000 0.00000 0.00000 0.00000 2.10100 A63 2.10747 -0.00000 0.00000 -0.00000 -0.00000 2.10747 A64 2.08015 -0.00000 0.00000 -0.00000 -0.00000 2.08015 A65 2.09555 0.00000 0.00000 0.00000 0.00000 2.09555 A66 2.10180 0.00000 0.00000 0.00000 0.00000 2.10181 A67 2.13590 -0.00000 0.00000 -0.00000 -0.00000 2.13590 A68 2.04547 0.00000 0.00000 0.00000 0.00000 2.04547 A69 2.08975 -0.00000 0.00000 -0.00000 -0.00000 2.08975 A70 2.08893 0.00000 0.00000 0.00000 0.00000 2.08893 A71 2.10449 0.00000 0.00000 0.00000 0.00000 2.10449 A72 2.07042 -0.00000 0.00000 -0.00000 -0.00000 2.07042 A73 2.07429 -0.00000 0.00000 -0.00000 -0.00000 2.07429 A74 2.13847 0.00000 0.00000 0.00000 0.00000 2.13847 A75 2.06400 -0.00000 0.00000 -0.00000 -0.00000 2.06400 A76 2.09697 0.00000 0.00000 0.00000 0.00000 2.09697 A77 2.12219 0.00000 0.00000 0.00000 0.00000 2.12219 A78 2.07743 0.00000 0.00000 0.00000 0.00000 2.07743 A79 2.12314 0.00000 0.00000 0.00000 0.00000 2.12314 A80 2.08261 -0.00000 0.00000 -0.00000 -0.00000 2.08261 A81 2.07537 -0.00000 0.00000 -0.00000 -0.00000 2.07537 A82 2.05636 0.00000 0.00000 0.00000 0.00000 2.05636 A83 2.15123 0.00000 0.00000 -0.00000 -0.00000 2.15123 A84 3.14006 -0.00000 0.00000 -0.00000 -0.00000 3.14006 A85 3.14322 -0.00000 0.00000 -0.00000 -0.00000 3.14321 D1 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00011 D2 3.13485 0.00000 0.00000 0.00001 0.00001 3.13486 D3 0.00582 -0.00000 0.00000 -0.00000 -0.00000 0.00582 D4 -3.11403 -0.00000 0.00000 0.00001 0.00001 -3.11403 D5 1.19292 -0.00000 0.00000 0.00001 0.00001 1.19293 D6 -0.90579 0.00000 0.00000 0.00001 0.00001 -0.90578 D7 -2.98557 -0.00000 0.00000 0.00001 0.00001 -2.98556 D8 0.00637 0.00000 0.00000 0.00000 0.00000 0.00637 D9 3.07666 0.00000 0.00000 -0.00000 -0.00000 3.07665 D10 -0.00848 -0.00000 0.00000 -0.00000 -0.00000 -0.00848 D11 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-0.00000 -0.00000 -0.00302 D121 3.11986 -0.00000 0.00000 -0.00000 -0.00000 3.11986 D122 0.00151 -0.00000 0.00000 -0.00000 -0.00000 0.00151 D123 -0.01739 0.00000 0.00000 -0.00000 -0.00000 -0.01739 D124 -3.13574 0.00000 0.00000 0.00000 0.00000 -3.13574 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000373 0.000006 NO RMS Displacement 0.000059 0.000004 NO Predicted change in Energy=-3.059457D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901142 8.086295 6.690736 2 9 0 -1.728375 11.014372 3.034125 3 9 0 2.309245 9.219958 -0.088450 4 8 0 1.183030 8.321566 4.465793 5 7 0 1.082091 11.276541 4.991515 6 7 0 2.353289 11.065680 5.388074 7 7 0 2.189092 12.999850 4.228911 8 7 0 -0.473189 7.322531 6.508626 9 7 0 3.562748 4.012974 12.045123 10 6 0 2.973031 12.125806 4.907902 11 6 0 1.006449 12.426902 4.299482 12 6 0 0.044181 10.308589 5.234527 13 6 0 0.064051 9.132852 4.228538 14 6 0 -1.251562 8.307412 4.386440 15 6 0 -1.243519 7.077572 3.477986 16 6 0 -1.419505 7.883118 5.814507 17 6 0 -2.169781 7.365910 8.062216 18 6 0 -0.873565 7.026032 7.791394 19 6 0 2.812853 4.525957 11.325763 20 6 0 0.072007 6.389150 8.713279 21 6 0 -0.186708 6.321790 10.085619 22 6 0 0.705742 5.710519 10.944442 23 6 0 1.886735 5.156813 10.440904 24 6 0 2.159035 5.224959 9.072409 25 6 0 1.257259 5.835890 8.221087 26 6 0 0.181203 9.636757 2.802573 27 6 0 1.215637 9.197580 1.983114 28 6 0 1.303590 9.659268 0.682835 29 6 0 0.394444 10.553040 0.148338 30 6 0 -0.638785 11.002661 0.958323 31 6 0 -0.723227 10.538852 2.255418 32 1 0 4.028604 12.277139 5.059665 33 1 0 0.081363 12.794392 3.887265 34 1 0 1.035054 7.887702 5.321172 35 1 0 -2.084292 8.956762 4.115787 36 1 0 -2.728236 7.215793 8.969679 37 1 0 -1.085680 6.764921 10.490648 38 1 0 0.501084 5.664486 12.004135 39 1 0 3.072560 4.797590 8.685231 40 1 0 1.460688 5.884119 7.161722 41 1 0 1.945498 8.504579 2.369607 42 1 0 0.500685 10.889590 -0.871967 43 1 0 -1.373833 11.707982 0.599931 44 1 0 -0.910529 10.826668 5.195702 45 1 0 0.187950 9.910934 6.236566 46 1 0 -0.383966 6.452754 3.711927 47 1 0 -2.151499 6.493586 3.618069 48 1 0 -1.181161 7.376818 2.433268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829060 0.000000 3 F 8.625004 5.410432 0.000000 4 O 4.656842 4.216296 4.776673 0.000000 5 N 5.378770 3.434942 5.616181 3.003073 0.000000 6 N 6.179216 4.712080 5.779356 3.122542 1.348209 7 N 7.490933 4.551503 5.739480 4.791097 2.185591 8 N 2.551755 5.222771 7.406996 2.813236 4.511620 9 N 9.329698 12.578300 13.263015 9.037326 10.424320 10 C 7.348608 5.181654 5.817911 4.227505 2.074583 11 C 6.310960 3.328007 5.588892 4.112495 1.344604 12 C 3.966618 2.912362 5.886402 2.415820 1.439877 13 C 3.993754 2.859988 4.866710 1.402351 2.492778 14 C 2.842496 3.063289 5.791091 2.435926 3.824628 15 C 3.753264 3.991302 5.470962 2.900245 5.032948 16 C 1.733293 4.198890 7.108842 2.963858 4.295418 17 C 1.713126 6.227986 9.483277 5.008880 5.941120 18 C 2.539030 6.266511 8.776989 4.119176 5.452590 19 C 8.173691 11.466192 12.351985 8.007632 9.417464 20 C 3.976254 7.542337 9.512579 4.796847 6.225623 21 C 4.691147 8.609334 10.869262 6.120272 7.218678 22 C 6.062008 9.830000 11.688118 7.001305 8.158406 23 C 6.750511 10.111400 11.294024 6.798001 8.233734 24 C 6.282117 9.224431 9.995195 5.635820 7.378018 25 C 4.969768 7.914244 9.033660 4.504035 6.329416 26 C 5.198325 2.365994 3.613904 2.345141 2.879576 27 C 6.351734 3.615600 2.342618 2.632900 3.659288 28 C 7.499925 4.069113 1.341349 4.014318 4.607532 29 C 7.729727 3.612056 2.345132 4.923592 4.944964 30 C 6.817917 2.344418 3.600646 4.775942 4.393525 31 C 5.516374 1.357507 4.053282 3.665506 3.359997 32 H 8.261050 6.232191 6.229418 4.908822 3.112520 33 H 6.238666 2.677960 5.791921 4.642686 2.127134 34 H 4.172382 4.758486 5.715111 0.970468 3.405160 35 H 2.838189 2.351686 6.086711 3.346845 4.021723 36 H 2.445660 7.117565 10.556638 6.066772 6.843542 37 H 4.413759 8.606430 11.378491 6.623373 7.436022 38 H 6.758144 10.679553 12.733478 8.021953 9.000532 39 H 7.104837 9.676381 9.854820 5.813122 7.718958 40 H 4.908866 7.316193 8.025763 3.645035 5.825062 41 H 6.506692 4.498666 2.585754 2.238046 3.911988 42 H 8.753591 4.499093 2.583111 5.962552 5.904929 43 H 7.248944 2.555797 4.497688 5.740231 5.050120 44 H 3.702338 2.318733 6.393023 3.345339 2.052953 45 H 3.616361 3.891723 6.706950 2.579130 2.052930 46 H 4.228230 4.803666 5.417903 2.552694 5.201498 47 H 3.541181 4.577939 6.408560 3.896053 5.934569 48 H 4.646259 3.727234 4.683926 3.257776 5.184089 6 7 8 9 10 6 N 0.000000 7 N 2.260892 0.000000 8 N 4.822425 6.672090 0.000000 9 N 9.773421 11.989330 7.608860 0.000000 10 C 1.318526 1.356297 6.124557 10.821540 0.000000 11 C 2.202711 1.316014 5.755367 11.718524 2.080451 12 C 2.434902 3.585358 3.287482 9.919642 3.462243 13 C 3.212625 4.412422 2.960522 9.977627 4.228648 14 C 4.648255 5.820815 2.465670 10.013750 5.718325 15 C 5.700041 6.886224 3.136589 10.290179 6.731167 16 C 4.954243 6.458872 1.300605 8.866872 6.173872 17 C 6.426313 8.089207 2.300859 7.743876 7.684713 18 C 5.701516 7.599845 1.376120 6.844969 7.008460 19 C 8.845074 11.070739 6.467125 1.158867 9.948483 20 C 6.175044 8.263955 2.455389 5.378909 7.470344 21 C 7.143039 9.194669 3.725377 4.819616 8.395195 22 C 7.890842 10.021628 4.864661 3.500805 9.095951 23 C 7.788676 10.009671 5.071724 2.586678 8.964431 24 C 6.908406 9.160202 4.231003 3.503762 8.101073 25 C 6.047970 8.253975 2.852556 4.823023 7.313283 26 C 3.666687 4.168507 4.417997 11.335189 4.292094 27 C 4.046950 4.521998 5.181525 11.559978 4.496367 28 C 5.021866 4.951591 6.523581 12.887436 5.169335 29 C 5.617358 5.085146 7.186253 13.940735 5.637033 30 C 5.345950 4.762604 6.661579 13.763202 5.468623 31 C 4.422221 4.293342 5.338260 12.521781 4.818341 32 H 2.093362 2.143891 6.849363 10.830977 1.077111 33 H 3.225295 2.145101 6.092645 12.481346 3.138543 34 H 3.441187 5.353400 2.001064 8.161757 4.678469 35 H 5.075271 5.883975 3.315425 10.918080 6.020531 36 H 7.312416 8.950436 3.339673 7.700187 8.550480 37 H 7.507283 9.423790 4.067257 5.621164 8.739524 38 H 8.739326 10.821785 5.822280 3.478930 9.910383 39 H 7.118816 9.376373 4.866751 3.484936 8.245051 40 H 5.548976 7.730820 2.497087 5.636261 6.806287 41 H 3.979532 4.870709 4.937486 10.789144 4.540049 42 H 6.530794 5.772596 8.255028 14.950428 6.406840 43 H 6.101664 5.247175 7.413233 14.648392 6.134200 44 H 3.278208 3.907052 3.767494 10.646652 4.105195 45 H 2.596550 4.192451 2.685322 8.939493 3.798378 46 H 5.619708 7.053535 2.930187 9.537884 6.699500 47 H 6.658084 7.845082 3.443718 10.479565 7.723106 48 H 5.901773 6.797163 4.136752 11.234228 6.777463 11 12 13 14 15 11 C 0.000000 12 C 2.507492 0.000000 13 C 3.426939 1.547503 0.000000 14 C 4.698550 2.530397 1.561129 0.000000 15 C 5.861104 3.896546 2.548969 1.529006 0.000000 16 C 5.369033 2.891653 2.505609 1.499202 2.477742 17 C 7.061178 4.642931 4.775896 3.903957 4.685751 18 C 6.700544 4.260869 4.244026 3.657666 4.329550 19 C 10.726446 8.843503 8.896629 8.886680 9.195243 20 C 7.537189 5.240657 5.257459 4.914580 5.441767 21 C 8.495610 6.283388 6.501565 6.128397 6.734157 22 C 9.452815 7.360913 7.564886 7.319992 7.836863 23 C 9.557519 7.552626 7.597668 7.512105 7.872105 24 C 8.716493 6.711575 6.566862 6.564449 6.804933 25 C 7.673547 5.513269 5.313582 5.206450 5.503878 26 C 3.272106 2.526763 1.516911 2.515673 3.005901 27 C 3.979678 3.630198 2.524335 3.557450 3.574427 28 C 4.563795 4.767140 3.792832 4.698192 4.578841 29 C 4.595422 5.104092 4.332911 5.070867 5.084128 30 C 3.987305 4.385669 3.832031 4.403618 4.703268 31 C 3.276386 3.084968 2.547517 3.130450 3.707538 32 H 3.119893 4.447628 5.127864 6.640190 7.571822 33 H 1.077384 2.827670 3.677450 4.707320 5.882589 34 H 4.652849 2.617256 1.920181 2.505692 3.040648 35 H 4.650623 2.758516 2.158495 1.090113 2.155236 36 H 7.931852 5.585969 5.826698 4.937436 5.690535 37 H 8.646708 6.439020 6.792865 6.298266 7.021403 38 H 10.263885 8.222168 8.525285 8.251430 8.816783 39 H 9.039359 7.172834 6.907079 7.035374 7.137384 40 H 7.155890 5.029563 4.594392 4.575023 4.723026 41 H 4.471113 3.882941 2.718491 3.785194 3.665336 42 H 5.418765 6.151035 5.412202 6.114644 6.041178 43 H 4.457495 5.044655 4.676066 5.090823 5.453520 44 H 2.653067 1.086915 2.180419 2.667932 4.137288 45 H 3.279074 1.087603 2.157068 2.840149 4.205569 46 H 6.161892 4.167623 2.765959 2.155793 1.088097 47 H 6.755826 4.689156 3.499580 2.165697 1.088619 48 H 5.811346 4.236012 2.803070 2.164681 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.425410 0.000000 18 C 2.222774 1.367128 0.000000 19 C 7.717339 6.598691 5.686108 0.000000 20 C 3.586004 2.530526 1.466151 4.220047 0.000000 21 C 4.711680 3.019425 2.496237 3.709493 1.398137 22 C 5.962641 4.395018 3.763841 2.447143 2.416661 23 C 6.306148 5.195536 4.258303 1.427813 2.792236 24 C 5.521383 4.933843 3.752536 2.448201 2.416609 25 C 4.140994 3.756435 2.478202 3.711443 1.397559 26 C 3.835266 6.192553 5.728591 10.280595 6.745022 27 C 4.832324 7.195245 6.543432 10.566942 7.381754 28 C 6.074867 8.472252 7.887049 11.912207 8.757767 29 C 6.521071 8.908563 8.512575 12.927075 9.528911 30 C 5.824397 8.126204 7.909460 12.702177 9.051467 31 C 4.494980 6.773402 6.558165 11.442462 7.717279 32 H 7.039822 8.459046 7.685553 10.041059 7.979471 33 H 5.485205 7.208764 7.030511 11.452481 8.019827 34 H 2.503649 4.249300 3.238409 7.107532 3.831384 35 H 2.116673 4.255869 4.324773 9.777414 5.690272 36 H 3.480404 1.076056 2.205487 6.594696 2.930946 37 H 4.819554 2.726490 2.720137 4.572629 2.154179 38 H 6.849999 5.056392 4.635802 2.664717 3.396907 39 H 6.159560 5.870823 4.619177 2.667141 3.396641 40 H 3.755861 4.023295 2.673796 4.583906 2.142620 41 H 4.855595 7.116031 6.287209 9.838418 6.944580 42 H 7.578585 9.968317 9.584856 13.950863 10.597862 43 H 6.467107 8.670226 8.595817 13.570310 9.808509 44 H 3.050650 4.666847 4.602588 9.546737 5.747198 45 H 2.621847 3.920337 3.444846 7.860536 4.307031 46 H 2.745747 4.790407 4.148542 8.479546 5.022497 47 H 2.700177 4.528987 4.396959 9.376828 5.560220 48 H 3.427234 5.715116 5.378399 10.156576 6.479542 21 22 23 24 25 21 C 0.000000 22 C 1.381194 0.000000 23 C 2.404696 1.398172 0.000000 24 C 2.780673 2.419161 1.396987 0.000000 25 C 2.407824 2.781466 2.405197 1.382456 0.000000 26 C 8.010438 9.054309 9.017918 7.917488 6.705578 27 C 8.711333 9.629382 9.397467 8.181065 7.086254 28 C 10.088215 11.011386 10.762531 9.527844 8.452550 29 C 10.816227 11.836502 11.716788 10.542355 9.389634 30 C 10.267544 11.381436 11.422414 10.346401 9.112532 31 C 8.909742 10.042604 10.138069 9.111326 7.850438 32 H 8.859754 9.422978 9.178474 8.326502 7.691855 33 H 8.965826 10.018725 10.224587 9.407378 8.281636 34 H 5.161854 6.039018 5.864706 4.735537 3.559328 35 H 6.795793 8.059337 8.379486 7.516666 6.144859 36 H 2.916150 4.237658 5.263256 5.278200 4.283538 37 H 1.081002 2.127648 3.379902 3.861484 3.391662 38 H 2.141451 1.080256 2.149756 3.396617 3.861688 39 H 3.860971 3.396955 2.148863 1.080315 2.142152 40 H 3.384470 3.861224 3.385783 2.138435 1.079798 41 H 8.297452 9.103383 8.738240 7.465190 6.468029 42 H 11.891425 12.903192 12.758014 11.564116 10.430529 43 H 10.972630 12.136849 12.263518 11.238043 9.974273 44 H 6.687984 7.863544 8.214870 7.471962 6.225763 45 H 5.276129 6.330537 6.569932 5.821129 4.657009 46 H 6.378088 7.351711 7.219050 6.058803 4.838044 47 H 6.761591 7.902706 8.040235 7.066819 5.765411 48 H 7.788485 8.875643 8.857914 7.737286 6.466777 26 27 28 29 30 26 C 0.000000 27 C 1.390842 0.000000 28 C 2.398655 1.382612 0.000000 29 C 2.816027 2.424465 1.382412 0.000000 30 C 2.437074 2.783414 2.377692 1.387731 0.000000 31 C 1.389658 2.373258 2.711950 2.385199 1.380110 32 H 5.183491 5.182821 5.782352 6.348289 6.342699 33 H 3.340237 4.224858 4.646635 4.370497 3.508221 34 H 3.183017 3.590407 4.972396 5.854282 5.615973 35 H 2.705437 3.936472 4.874055 4.942963 4.030480 36 H 7.235959 8.264001 9.534043 9.935009 9.104285 37 H 8.304152 9.142868 10.501383 11.113235 10.441426 38 H 10.027463 10.649611 12.032212 12.824557 12.320932 39 H 8.147585 8.229608 9.529087 10.638423 10.582159 40 H 5.892500 6.152809 7.500160 8.492541 8.312004 41 H 2.140567 1.078112 2.142557 3.396468 3.861432 42 H 3.895370 3.394929 2.139103 1.079619 2.158967 43 H 3.399962 3.862728 3.372343 2.159775 1.079916 44 H 2.887012 4.182730 5.160535 5.220509 4.249729 45 H 3.444928 4.433607 5.670266 6.125476 5.453000 46 H 3.359198 3.616849 4.722814 5.487935 5.324370 47 H 3.998257 4.617604 5.529446 5.916082 5.449248 48 H 2.664535 3.043428 3.800997 4.218035 3.951755 31 32 33 34 35 31 C 0.000000 32 H 5.784924 0.000000 33 H 2.897887 4.150035 0.000000 34 H 4.418031 5.319482 5.200117 0.000000 35 H 2.795796 7.020207 4.412447 3.510863 0.000000 36 H 7.755262 9.303780 8.052674 5.284450 5.196721 37 H 9.066033 9.275561 9.017826 5.699266 6.814709 38 H 10.967947 10.217448 10.811813 7.063272 8.930246 39 H 9.418736 8.366744 9.793701 5.001711 8.048084 40 H 7.106887 7.203023 7.770230 2.753749 5.593366 41 H 3.357589 5.080153 4.917396 3.149792 4.415068 42 H 3.376613 7.039586 5.143383 6.903033 5.941012 43 H 2.128565 7.028477 3.755588 6.533559 4.520532 44 H 2.960269 5.149506 2.562771 3.526834 2.457740 45 H 4.132077 4.662043 3.720874 2.376762 3.251344 46 H 4.351174 7.430386 6.361104 2.581155 3.053565 47 H 4.501217 8.586114 6.690164 3.872756 2.513856 48 H 3.199968 7.619236 5.749624 3.675949 2.478455 36 37 38 39 40 36 H 0.000000 37 H 2.283555 0.000000 38 H 4.694996 2.453451 0.000000 39 H 6.291093 4.941749 4.287088 0.000000 40 H 4.752804 4.282704 4.941461 2.469768 0.000000 41 H 8.189367 8.841141 10.147739 7.409396 5.483268 42 H 10.990028 12.191738 13.895889 11.621835 9.514017 43 H 9.595148 11.060885 13.042049 11.528053 9.220032 44 H 5.530405 6.675696 8.659996 8.024437 5.823804 45 H 4.820564 5.442128 7.169047 6.361071 4.323311 46 H 5.807046 6.822090 8.376479 6.278606 3.953123 47 H 5.430832 6.960024 8.834575 7.472839 5.096746 48 H 6.718932 8.081146 9.867296 7.989593 5.618345 41 42 43 44 45 41 H 0.000000 42 H 4.275929 0.000000 43 H 4.940800 2.519934 0.000000 44 H 4.640669 6.229936 4.702391 0.000000 45 H 4.474392 7.182396 6.118840 1.768792 0.000000 46 H 3.382043 6.440513 6.187227 4.648654 4.319711 47 H 4.731611 6.820510 6.074854 4.775409 4.899777 48 H 3.324439 5.108107 4.707147 4.427838 4.770879 46 47 48 46 H 0.000000 47 H 1.770494 0.000000 48 H 1.767592 1.767883 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393427 0.0703518 0.0656439 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.7057539508 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.6659313955 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65150.chk" B after Tr= 0.000031 0.000020 -0.000027 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= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 3.12D-15 for 1270 227. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 3451 3309. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54787844 A.U. after 4 cycles NFock= 4 Conv=0.81D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000279 0.000000520 -0.000000582 2 9 0.000000965 0.000001066 0.000000251 3 9 0.000000939 0.000000788 0.000000511 4 8 0.000000060 0.000000080 0.000000050 5 7 0.000000901 -0.000000362 0.000000766 6 7 0.000000443 -0.000000392 0.000000924 7 7 0.000001347 -0.000000157 0.000001397 8 7 -0.000000356 -0.000000030 -0.000000464 9 7 -0.000002137 -0.000002331 -0.000000552 10 6 0.000000954 -0.000000512 0.000001072 11 6 0.000001249 0.000000229 0.000000939 12 6 0.000000523 0.000000303 0.000000381 13 6 0.000000376 0.000000056 0.000000103 14 6 0.000000056 0.000000692 -0.000000254 15 6 -0.000000100 0.000000801 -0.000000640 16 6 -0.000000241 0.000000379 -0.000000382 17 6 -0.000000796 0.000000036 -0.000000652 18 6 -0.000000731 -0.000000174 -0.000000552 19 6 -0.000001909 -0.000001758 -0.000000558 20 6 -0.000000999 -0.000000686 -0.000000500 21 6 -0.000001263 -0.000000952 -0.000000442 22 6 -0.000001528 -0.000001359 -0.000000589 23 6 -0.000001525 -0.000001611 -0.000000532 24 6 -0.000001293 -0.000001295 -0.000000330 25 6 -0.000001023 -0.000000809 -0.000000533 26 6 0.000000607 0.000000697 0.000000265 27 6 0.000000687 0.000000591 0.000000259 28 6 0.000001166 0.000000769 0.000000321 29 6 0.000001233 0.000001204 0.000000504 30 6 0.000001289 0.000001285 0.000000369 31 6 0.000001020 0.000000964 0.000000304 32 1 0.000000956 -0.000000839 0.000001394 33 1 0.000001218 0.000000391 0.000000915 34 1 -0.000000134 -0.000000161 -0.000000001 35 1 0.000000338 0.000000905 -0.000000271 36 1 -0.000000870 -0.000000008 -0.000000793 37 1 -0.000001188 -0.000000826 -0.000000613 38 1 -0.000001714 -0.000001521 -0.000000632 39 1 -0.000001406 -0.000001386 -0.000000454 40 1 -0.000000895 -0.000000655 -0.000000428 41 1 0.000000466 0.000000274 0.000000237 42 1 0.000001540 0.000001388 0.000000549 43 1 0.000001534 0.000001512 0.000000451 44 1 0.000000581 0.000000375 0.000000349 45 1 0.000000210 -0.000000153 0.000000311 46 1 -0.000000216 0.000000568 -0.000000557 47 1 -0.000000193 0.000001034 -0.000000831 48 1 0.000000139 0.000001069 -0.000000477 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002331 RMS 0.000000862 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 0.000000045 Search for a local minimum. Step number 180 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 180 DE= 9.82D-11 DEPred=-3.06D-11 R=-3.21D+00 Trust test=-3.21D+00 RLast= 1.72D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 ITU= -1 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00173 0.00196 0.00310 0.00371 0.00691 Eigenvalues --- 0.00860 0.01142 0.01376 0.01700 0.01776 Eigenvalues --- 0.01839 0.01878 0.01945 0.02113 0.02127 Eigenvalues --- 0.02183 0.02194 0.02222 0.02231 0.02237 Eigenvalues --- 0.02247 0.02257 0.02267 0.02281 0.02296 Eigenvalues --- 0.02310 0.02319 0.02320 0.02335 0.02404 Eigenvalues --- 0.02503 0.02589 0.02658 0.03770 0.04565 Eigenvalues --- 0.04861 0.05001 0.05392 0.05463 0.05590 Eigenvalues --- 0.05706 0.06019 0.06601 0.06758 0.07133 Eigenvalues --- 0.07617 0.08081 0.08322 0.09526 0.12798 Eigenvalues --- 0.15292 0.15551 0.15887 0.15922 0.15996 Eigenvalues --- 0.16001 0.16001 0.16003 0.16006 0.16021 Eigenvalues --- 0.16031 0.16130 0.16233 0.16700 0.17182 Eigenvalues --- 0.19021 0.19625 0.20968 0.22059 0.22245 Eigenvalues --- 0.22712 0.23006 0.23139 0.23777 0.24111 Eigenvalues --- 0.24488 0.24647 0.24897 0.25001 0.25008 Eigenvalues --- 0.25607 0.25786 0.26023 0.26425 0.27438 Eigenvalues --- 0.29720 0.29863 0.30634 0.30965 0.32535 Eigenvalues --- 0.33769 0.34294 0.34803 0.34988 0.35047 Eigenvalues --- 0.35136 0.35329 0.35526 0.35894 0.35955 Eigenvalues --- 0.35992 0.36022 0.36034 0.36084 0.36179 Eigenvalues --- 0.36504 0.36575 0.36637 0.37341 0.38356 Eigenvalues --- 0.39233 0.41306 0.41933 0.42929 0.43212 Eigenvalues --- 0.43499 0.44250 0.46140 0.46472 0.47200 Eigenvalues --- 0.47266 0.47540 0.48007 0.48353 0.48635 Eigenvalues --- 0.48856 0.50051 0.51082 0.52332 0.52822 Eigenvalues --- 0.53079 0.53695 0.54955 0.56202 0.60955 Eigenvalues --- 0.64658 0.68365 1.29424 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 180 179 178 177 176 175 174 173 172 171 RFO step: Lambda=-4.44317354D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.48185 0.51815 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003056 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27545 -0.00000 -0.00000 -0.00000 -0.00000 3.27545 R2 3.23734 -0.00000 -0.00000 -0.00000 -0.00000 3.23734 R3 2.56532 0.00000 0.00000 -0.00000 0.00000 2.56532 R4 2.53478 -0.00000 -0.00000 -0.00000 -0.00000 2.53478 R5 2.65006 -0.00000 -0.00000 -0.00000 -0.00000 2.65006 R6 1.83392 0.00000 0.00000 0.00000 0.00000 1.83392 R7 2.54775 -0.00000 -0.00000 -0.00000 -0.00000 2.54775 R8 2.54093 0.00000 0.00000 0.00000 0.00000 2.54093 R9 2.72097 -0.00000 -0.00000 -0.00000 -0.00000 2.72097 R10 2.49165 0.00000 0.00000 0.00000 0.00000 2.49165 R11 2.56303 -0.00000 0.00000 -0.00000 -0.00000 2.56303 R12 2.48691 0.00000 -0.00000 0.00000 -0.00000 2.48691 R13 2.45779 0.00000 -0.00000 0.00000 -0.00000 2.45779 R14 2.60049 0.00000 0.00000 0.00000 0.00000 2.60049 R15 2.18994 -0.00000 0.00000 -0.00000 0.00000 2.18994 R16 2.03545 -0.00000 -0.00000 -0.00000 -0.00000 2.03545 R17 2.03596 0.00000 0.00000 0.00000 0.00000 2.03596 R18 2.92436 0.00000 0.00000 0.00000 0.00000 2.92436 R19 2.05397 0.00000 -0.00000 0.00000 -0.00000 2.05397 R20 2.05527 0.00000 -0.00000 0.00000 -0.00000 2.05527 R21 2.95011 -0.00000 -0.00000 -0.00000 -0.00000 2.95011 R22 2.86655 0.00000 0.00000 0.00000 0.00000 2.86655 R23 2.88940 0.00000 0.00000 -0.00000 0.00000 2.88940 R24 2.83308 -0.00000 0.00000 -0.00000 0.00000 2.83308 R25 2.06002 -0.00000 0.00000 -0.00000 0.00000 2.06002 R26 2.05621 0.00000 0.00000 0.00000 0.00000 2.05621 R27 2.05719 -0.00000 -0.00000 -0.00000 -0.00000 2.05719 R28 2.05700 -0.00000 -0.00000 -0.00000 -0.00000 2.05700 R29 2.58350 0.00000 0.00000 0.00000 0.00000 2.58350 R30 2.03345 -0.00000 -0.00000 -0.00000 -0.00000 2.03345 R31 2.77062 0.00000 0.00000 0.00000 0.00000 2.77062 R32 2.69818 -0.00000 -0.00000 -0.00000 -0.00000 2.69818 R33 2.64210 0.00000 0.00000 0.00000 0.00000 2.64210 R34 2.64100 0.00000 0.00000 0.00000 0.00000 2.64100 R35 2.61008 -0.00000 -0.00000 0.00000 -0.00000 2.61008 R36 2.04280 -0.00000 -0.00000 -0.00000 -0.00000 2.04280 R37 2.64216 0.00000 0.00000 0.00000 0.00000 2.64216 R38 2.04139 -0.00000 -0.00000 0.00000 -0.00000 2.04139 R39 2.63992 -0.00000 -0.00000 0.00000 -0.00000 2.63992 R40 2.61246 0.00000 0.00000 0.00000 0.00000 2.61246 R41 2.04150 0.00000 -0.00000 0.00000 0.00000 2.04150 R42 2.04052 0.00000 -0.00000 0.00000 -0.00000 2.04052 R43 2.62831 0.00000 0.00000 0.00000 0.00000 2.62831 R44 2.62607 0.00000 -0.00000 -0.00000 -0.00000 2.62607 R45 2.61276 0.00000 -0.00000 0.00000 -0.00000 2.61276 R46 2.03734 0.00000 0.00000 0.00000 0.00000 2.03734 R47 2.61238 0.00000 0.00000 0.00000 0.00000 2.61238 R48 2.62243 -0.00000 -0.00000 0.00000 -0.00000 2.62243 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60803 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000193 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-2.584660D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901151 8.086282 6.690733 2 9 0 -1.728368 11.014383 3.034130 3 9 0 2.309231 9.219941 -0.088457 4 8 0 1.183024 8.321558 4.465790 5 7 0 1.082105 11.276533 4.991512 6 7 0 2.353303 11.065663 5.388068 7 7 0 2.189115 12.999836 4.228908 8 7 0 -0.473191 7.322539 6.508630 9 7 0 3.562760 4.013000 12.045127 10 6 0 2.973050 12.125785 4.907895 11 6 0 1.006469 12.426895 4.299481 12 6 0 0.044189 10.308588 5.234527 13 6 0 0.064049 9.132851 4.228538 14 6 0 -1.251569 8.307419 4.386444 15 6 0 -1.243538 7.077581 3.477986 16 6 0 -1.419509 7.883122 5.814510 17 6 0 -2.169791 7.365895 8.062213 18 6 0 -0.873570 7.026030 7.791395 19 6 0 2.812863 4.525978 11.325767 20 6 0 0.072005 6.389152 8.713281 21 6 0 -0.186735 6.321743 10.085614 22 6 0 0.705719 5.710479 10.944437 23 6 0 1.886740 5.156827 10.440907 24 6 0 2.159064 5.225020 9.072419 25 6 0 1.257284 5.835944 8.221097 26 6 0 0.181200 9.636755 2.802573 27 6 0 1.215628 9.197571 1.983110 28 6 0 1.303581 9.659258 0.682831 29 6 0 0.394439 10.553037 0.148337 30 6 0 -0.638784 11.002665 0.958325 31 6 0 -0.723225 10.538857 2.255420 32 1 0 4.028625 12.277112 5.059656 33 1 0 0.081384 12.794392 3.887267 34 1 0 1.035048 7.887698 5.321171 35 1 0 -2.084295 8.956775 4.115795 36 1 0 -2.728249 7.215773 8.969673 37 1 0 -1.085731 6.764830 10.490639 38 1 0 0.501042 5.664410 12.004125 39 1 0 3.072611 4.797692 8.685246 40 1 0 1.460732 5.884208 7.161737 41 1 0 1.945486 8.504565 2.369601 42 1 0 0.500680 10.889586 -0.871969 43 1 0 -1.373828 11.707991 0.599935 44 1 0 -0.910518 10.826674 5.195704 45 1 0 0.187958 9.910933 6.236566 46 1 0 -0.383985 6.452761 3.711917 47 1 0 -2.151518 6.493598 3.618077 48 1 0 -1.181189 7.376830 2.433268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829073 0.000000 3 F 8.625004 5.410432 0.000000 4 O 4.656846 4.216297 4.776672 0.000000 5 N 5.378791 3.434942 5.616181 3.003072 0.000000 6 N 6.179235 4.712080 5.779356 3.122542 1.348209 7 N 7.490955 4.551504 5.739484 4.791098 2.185591 8 N 2.551755 5.222770 7.406994 2.813233 4.511614 9 N 9.329700 12.578294 13.263010 9.037321 10.424301 10 C 7.348629 5.181654 5.817914 4.227505 2.074583 11 C 6.310983 3.328008 5.588895 4.112496 1.344604 12 C 3.966637 2.912362 5.886402 2.415820 1.439876 13 C 3.993762 2.859988 4.866710 1.402351 2.492777 14 C 2.842495 3.063290 5.791091 2.435926 3.824628 15 C 3.753252 3.991300 5.470959 2.900247 5.032948 16 C 1.733293 4.198893 7.108841 2.963857 4.295421 17 C 1.713126 6.227996 9.483277 5.008884 5.941138 18 C 2.539030 6.266515 8.776989 4.119177 5.452595 19 C 8.173693 11.466186 12.351981 8.007627 9.417446 20 C 3.976255 7.542338 9.512578 4.796846 6.225621 21 C 4.691147 8.609351 10.869274 6.120287 7.218709 22 C 6.062009 9.830012 11.688128 7.001316 8.158428 23 C 6.750512 10.111396 11.294021 6.797998 8.233720 24 C 6.282120 9.224413 9.995179 5.635799 7.377971 25 C 4.969770 7.914226 9.033643 4.504012 6.329369 26 C 5.198332 2.365994 3.613904 2.345141 2.879575 27 C 6.351736 3.615600 2.342618 2.632899 3.659288 28 C 7.499928 4.069113 1.341349 4.014318 4.607532 29 C 7.729731 3.612056 2.345132 4.923592 4.944964 30 C 6.817925 2.344418 3.600646 4.775942 4.393525 31 C 5.516383 1.357507 4.053282 3.665506 3.359997 32 H 8.261070 6.232191 6.229420 4.908822 3.112520 33 H 6.238689 2.677961 5.791924 4.642687 2.127133 34 H 4.172386 4.758486 5.715111 0.970468 3.405156 35 H 2.838190 2.351688 6.086712 3.346844 4.021722 36 H 2.445659 7.117575 10.556639 6.066777 6.843562 37 H 4.413759 8.606463 11.378515 6.623402 7.436086 38 H 6.758144 10.679574 12.733495 8.021972 9.000573 39 H 7.104839 9.676351 9.854791 5.813087 7.718884 40 H 4.908870 7.316160 8.025733 3.644987 5.824981 41 H 6.506692 4.498666 2.585754 2.238046 3.911988 42 H 8.753595 4.499093 2.583111 5.962552 5.904929 43 H 7.248953 2.555797 4.497688 5.740231 5.050120 44 H 3.702362 2.318732 6.393022 3.345339 2.052953 45 H 3.616382 3.891722 6.706950 2.579131 2.052930 46 H 4.228222 4.803661 5.417891 2.552693 5.201496 47 H 3.541160 4.577942 6.408559 3.896053 5.934569 48 H 4.646246 3.727229 4.683929 3.257784 5.184090 6 7 8 9 10 6 N 0.000000 7 N 2.260892 0.000000 8 N 4.822418 6.672084 0.000000 9 N 9.773397 11.989304 7.608860 0.000000 10 C 1.318526 1.356297 6.124550 10.821512 0.000000 11 C 2.202711 1.316014 5.755361 11.718502 2.080451 12 C 2.434902 3.585358 3.287477 9.919629 3.462243 13 C 3.212625 4.412423 2.960520 9.977621 4.228649 14 C 4.648254 5.820816 2.465671 10.013752 5.718325 15 C 5.700042 6.886224 3.136596 10.290192 6.731168 16 C 4.954244 6.458875 1.300605 8.866873 6.173874 17 C 6.426330 8.089226 2.300858 7.743879 7.684731 18 C 5.701520 7.599850 1.376120 6.844970 7.008464 19 C 8.845052 11.070715 6.467126 1.158867 9.948458 20 C 6.175040 8.263952 2.455389 5.378910 7.470341 21 C 7.143074 9.194704 3.725381 4.819616 8.395232 22 C 7.890866 10.021652 4.864664 3.500805 9.095976 23 C 7.788659 10.009653 5.071725 2.586678 8.964412 24 C 6.908349 9.160145 4.231001 3.503762 8.101012 25 C 6.047915 8.253922 2.852552 4.823023 7.313225 26 C 3.666688 4.168509 4.417995 11.335183 4.292095 27 C 4.046951 4.522002 5.181523 11.559973 4.496369 28 C 5.021867 4.951595 6.523580 12.887431 5.169337 29 C 5.617358 5.085149 7.186252 13.940730 5.637035 30 C 5.345950 4.762606 6.661578 13.763196 5.468624 31 C 4.422221 4.293344 5.338259 12.521774 4.818342 32 H 2.093362 2.143891 6.849355 10.830946 1.077111 33 H 3.225294 2.145101 6.092640 12.481326 3.138543 34 H 3.441183 5.353397 2.001062 8.161752 4.678465 35 H 5.075270 5.883975 3.315424 10.918079 6.020531 36 H 7.312436 8.950459 3.339673 7.700192 8.550502 37 H 7.507353 9.423863 4.067265 5.621163 8.739598 38 H 8.739372 10.821833 5.822284 3.478930 9.910433 39 H 7.118726 9.376283 4.866747 3.484937 8.244953 40 H 5.548880 7.730730 2.497080 5.636261 6.806188 41 H 3.979533 4.870713 4.937484 10.789140 4.540051 42 H 6.530794 5.772600 8.255028 14.950422 6.406842 43 H 6.101664 5.247177 7.413232 14.648386 6.134201 44 H 3.278208 3.907051 3.767491 10.646641 4.105195 45 H 2.596550 4.192450 2.685316 8.939479 3.798378 46 H 5.619706 7.053532 2.930200 9.537904 6.699497 47 H 6.658083 7.845084 3.443722 10.479576 7.723106 48 H 5.901777 6.797166 4.136760 11.234244 6.777467 11 12 13 14 15 11 C 0.000000 12 C 2.507493 0.000000 13 C 3.426940 1.547503 0.000000 14 C 4.698551 2.530397 1.561129 0.000000 15 C 5.861104 3.896547 2.548969 1.529006 0.000000 16 C 5.369037 2.891657 2.505609 1.499202 2.477742 17 C 7.061196 4.642946 4.775902 3.903956 4.685744 18 C 6.700549 4.260874 4.244028 3.657667 4.329553 19 C 10.726427 8.843491 8.896624 8.886681 9.195255 20 C 7.537187 5.240656 5.257458 4.914581 5.441773 21 C 8.495642 6.283414 6.501581 6.128402 6.734156 22 C 9.452837 7.360931 7.564898 7.319997 7.836866 23 C 9.557504 7.552618 7.597664 7.512106 7.872116 24 C 8.716445 6.711540 6.566842 6.564447 6.804951 25 C 7.673501 5.513233 5.313561 5.206447 5.503896 26 C 3.272107 2.526763 1.516911 2.515673 3.005899 27 C 3.979680 3.630198 2.524335 3.557449 3.574424 28 C 4.563798 4.767141 3.792832 4.698191 4.578838 29 C 4.595424 5.104092 4.332911 5.070867 5.084124 30 C 3.987307 4.385669 3.832032 4.403618 4.703265 31 C 3.276388 3.084967 2.547517 3.130451 3.707535 32 H 3.119893 4.447628 5.127865 6.640190 7.571823 33 H 1.077384 2.827669 3.677451 4.707320 5.882588 34 H 4.652846 2.617254 1.920180 2.505693 3.040653 35 H 4.650623 2.758514 2.158494 1.090113 2.155236 36 H 7.931873 5.585986 5.826705 4.937435 5.690526 37 H 8.646775 6.439072 6.792896 6.298276 7.021397 38 H 10.263927 8.222200 8.525304 8.251437 8.816783 39 H 9.039282 7.172780 6.907047 7.035369 7.137408 40 H 7.155810 5.029500 4.594351 4.575017 4.723054 41 H 4.471115 3.882941 2.718491 3.785193 3.665334 42 H 5.418767 6.151035 5.412202 6.114643 6.041174 43 H 4.457497 5.044655 4.676066 5.090824 5.453517 44 H 2.653066 1.086915 2.180419 2.667933 4.137288 45 H 3.279073 1.087603 2.157068 2.840149 4.205570 46 H 6.161889 4.167622 2.765956 2.155793 1.088097 47 H 6.755828 4.689157 3.499580 2.165697 1.088619 48 H 5.811347 4.236013 2.803073 2.164681 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.425409 0.000000 18 C 2.222775 1.367128 0.000000 19 C 7.717340 6.598693 5.686109 0.000000 20 C 3.586005 2.530527 1.466151 4.220048 0.000000 21 C 4.711683 3.019423 2.496238 3.709493 1.398137 22 C 5.962644 4.395018 3.763842 2.447143 2.416661 23 C 6.306149 5.195538 4.258304 1.427813 2.792236 24 C 5.521382 4.933847 3.752536 2.448201 2.416609 25 C 4.140992 3.756440 2.478202 3.711443 1.397559 26 C 3.835266 6.192558 5.728593 10.280590 6.745022 27 C 4.832324 7.195247 6.543433 10.566937 7.381754 28 C 6.074867 8.472254 7.887049 11.912202 8.757767 29 C 6.521071 8.908567 8.512576 12.927070 9.528911 30 C 5.824398 8.126210 7.909462 12.702172 9.051467 31 C 4.494982 6.773409 6.558168 11.442456 7.717279 32 H 7.039824 8.459063 7.685557 10.041031 7.979467 33 H 5.485209 7.208781 7.030516 11.452463 8.019825 34 H 2.503649 4.249304 3.238410 7.107528 3.831384 35 H 2.116673 4.255869 4.324773 9.777413 5.690271 36 H 3.480403 1.076056 2.205488 6.594701 2.930948 37 H 4.819560 2.726485 2.720139 4.572628 2.154179 38 H 6.850002 5.056390 4.635802 2.664716 3.396908 39 H 6.159557 5.870828 4.619178 2.667142 3.396641 40 H 3.755858 4.023301 2.673797 4.583905 2.142620 41 H 4.855593 7.116031 6.287209 9.838414 6.944579 42 H 7.578585 9.968320 9.584858 13.950858 10.597862 43 H 6.467110 8.670233 8.595820 13.570304 9.808510 44 H 3.050654 4.666865 4.602594 9.546727 5.747199 45 H 2.621850 3.920355 3.444852 7.860523 4.307029 46 H 2.745750 4.790406 4.148550 8.479565 5.022510 47 H 2.700173 4.528971 4.396956 9.376838 5.560222 48 H 3.427233 5.715109 5.378402 10.156591 6.479549 21 22 23 24 25 21 C 0.000000 22 C 1.381194 0.000000 23 C 2.404696 1.398172 0.000000 24 C 2.780672 2.419160 1.396986 0.000000 25 C 2.407824 2.781465 2.405197 1.382456 0.000000 26 C 8.010453 9.054321 9.017914 7.917469 6.705559 27 C 8.711347 9.629393 9.397464 8.181047 7.086236 28 C 10.088228 11.011396 10.762528 9.527827 8.452533 29 C 10.816241 11.836513 11.716784 10.542338 9.389617 30 C 10.267559 11.381448 11.422410 10.346383 9.112515 31 C 8.909758 10.042615 10.138065 9.111307 7.850420 32 H 8.859792 9.423005 9.178453 8.326435 7.691793 33 H 8.965855 10.018746 10.224574 9.407335 8.281595 34 H 5.161868 6.039028 5.864703 4.735518 3.559305 35 H 6.795797 8.059341 8.379485 7.516662 6.144855 36 H 2.916145 4.237657 5.263260 5.278208 4.283546 37 H 1.081002 2.127647 3.379901 3.861484 3.391662 38 H 2.141451 1.080256 2.149756 3.396617 3.861688 39 H 3.860971 3.396955 2.148863 1.080315 2.142152 40 H 3.384470 3.861223 3.385782 2.138434 1.079798 41 H 8.297465 9.103393 8.738237 7.465172 6.468011 42 H 11.891439 12.903203 12.758011 11.564099 10.430512 43 H 10.972646 12.136861 12.263515 11.238026 9.974256 44 H 6.688010 7.863562 8.214863 7.471932 6.225733 45 H 5.276158 6.330556 6.569922 5.821091 4.656968 46 H 6.378093 7.351720 7.219068 6.058830 4.838070 47 H 6.761578 7.902698 8.040243 7.066842 5.765435 48 H 7.788488 8.875649 8.857928 7.737306 6.466795 26 27 28 29 30 26 C 0.000000 27 C 1.390842 0.000000 28 C 2.398655 1.382612 0.000000 29 C 2.816027 2.424465 1.382412 0.000000 30 C 2.437074 2.783414 2.377692 1.387731 0.000000 31 C 1.389658 2.373258 2.711950 2.385199 1.380110 32 H 5.183492 5.182823 5.782354 6.348290 6.342700 33 H 3.340239 4.224860 4.646637 4.370500 3.508223 34 H 3.183017 3.590407 4.972397 5.854282 5.615973 35 H 2.705438 3.936473 4.874056 4.942964 4.030482 36 H 7.235964 8.264004 9.534045 9.935013 9.104291 37 H 8.304181 9.142895 10.501410 11.113263 10.441456 38 H 10.027482 10.649629 12.032231 12.824576 12.320952 39 H 8.147554 8.229578 9.529057 10.638393 10.582129 40 H 5.892464 6.152774 7.500128 8.492510 8.311973 41 H 2.140567 1.078112 2.142557 3.396468 3.861432 42 H 3.895370 3.394929 2.139103 1.079619 2.158967 43 H 3.399962 3.862728 3.372343 2.159775 1.079916 44 H 2.887011 4.182730 5.160534 5.220508 4.249729 45 H 3.444928 4.433607 5.670266 6.125476 5.453000 46 H 3.359191 3.616838 4.722802 5.487924 5.324361 47 H 3.998257 4.617604 5.529446 5.916083 5.449250 48 H 2.664536 3.043431 3.800998 4.218033 3.951751 31 32 33 34 35 31 C 0.000000 32 H 5.784924 0.000000 33 H 2.897888 4.150035 0.000000 34 H 4.418031 5.319478 5.200115 0.000000 35 H 2.795798 7.020206 4.412447 3.510863 0.000000 36 H 7.755269 9.303802 8.052694 5.284454 5.196720 37 H 9.066064 9.275638 9.017887 5.699293 6.814718 38 H 10.967967 10.217501 10.811852 7.063289 8.930251 39 H 9.418705 8.366636 9.793633 5.001680 8.048076 40 H 7.106854 7.202919 7.770161 2.753700 5.593358 41 H 3.357589 5.080155 4.917398 3.149792 4.415068 42 H 3.376613 7.039588 5.143386 6.903033 5.941013 43 H 2.128565 7.028478 3.755590 6.533559 4.520534 44 H 2.960268 5.149506 2.562770 3.526833 2.457738 45 H 4.132077 4.662043 3.720873 2.376760 3.251341 46 H 4.351166 7.430383 6.361100 2.581162 3.053565 47 H 4.501219 8.586114 6.690166 3.872758 2.513859 48 H 3.199964 7.619241 5.749624 3.675959 2.478452 36 37 38 39 40 36 H 0.000000 37 H 2.283539 0.000000 38 H 4.694991 2.453449 0.000000 39 H 6.291104 4.941749 4.287088 0.000000 40 H 4.752816 4.282704 4.941461 2.469767 0.000000 41 H 8.189368 8.841166 10.147756 7.409365 5.483231 42 H 10.990032 12.191766 13.895908 11.621805 9.513987 43 H 9.595155 11.060916 13.042069 11.528023 9.220002 44 H 5.530425 6.675748 8.660027 8.024390 5.823751 45 H 4.820584 5.442186 7.169081 6.361013 4.323241 46 H 5.807044 6.822089 8.376484 6.278639 3.953162 47 H 5.430814 6.959999 8.834559 7.472873 5.096787 48 H 6.718923 8.081144 9.867299 7.989618 5.618371 41 42 43 44 45 41 H 0.000000 42 H 4.275929 0.000000 43 H 4.940800 2.519933 0.000000 44 H 4.640669 6.229935 4.702390 0.000000 45 H 4.474393 7.182396 6.118840 1.768791 0.000000 46 H 3.382033 6.440502 6.187218 4.648653 4.319713 47 H 4.731609 6.820511 6.074856 4.775410 4.899777 48 H 3.324445 5.108104 4.707141 4.427837 4.770882 46 47 48 46 H 0.000000 47 H 1.770494 0.000000 48 H 1.767593 1.767883 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393424 0.0703519 0.0656439 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.7056369807 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.6658144299 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65150.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= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 2240 260. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2407 1384. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54787844 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 -0.000000350 0.000000557 -0.000000632 2 9 0.000000970 0.000001063 0.000000259 3 9 0.000001012 0.000000763 0.000000454 4 8 0.000000086 0.000000010 0.000000084 5 7 0.000000775 -0.000000009 0.000000693 6 7 0.000000671 -0.000000495 0.000000895 7 7 0.000001194 -0.000000134 0.000001240 8 7 -0.000000509 -0.000000070 -0.000000253 9 7 -0.000002073 -0.000002312 -0.000000495 10 6 0.000001000 -0.000000622 0.000001273 11 6 0.000001091 0.000000095 0.000000969 12 6 0.000000440 0.000000096 0.000000377 13 6 0.000000358 0.000000384 0.000000103 14 6 0.000000117 0.000000622 -0.000000289 15 6 -0.000000044 0.000000819 -0.000000579 16 6 -0.000000196 0.000000355 -0.000000399 17 6 -0.000000527 -0.000000005 -0.000000651 18 6 -0.000000665 -0.000000245 -0.000000535 19 6 -0.000001890 -0.000001919 -0.000000538 20 6 -0.000001035 -0.000000643 -0.000000601 21 6 -0.000001217 -0.000000904 -0.000000636 22 6 -0.000001521 -0.000001315 -0.000000559 23 6 -0.000001604 -0.000001489 -0.000000571 24 6 -0.000001402 -0.000001252 -0.000000521 25 6 -0.000001115 -0.000000858 -0.000000405 26 6 0.000000693 0.000000619 0.000000219 27 6 0.000000686 0.000000577 0.000000278 28 6 0.000000974 0.000000849 0.000000427 29 6 0.000001317 0.000001169 0.000000471 30 6 0.000001301 0.000001253 0.000000397 31 6 0.000001000 0.000000965 0.000000292 32 1 0.000001015 -0.000000811 0.000001404 33 1 0.000001336 0.000000402 0.000000942 34 1 -0.000000136 -0.000000140 -0.000000042 35 1 0.000000299 0.000000908 -0.000000270 36 1 -0.000000872 -0.000000033 -0.000000741 37 1 -0.000001197 -0.000000768 -0.000000598 38 1 -0.000001687 -0.000001505 -0.000000616 39 1 -0.000001426 -0.000001412 -0.000000417 40 1 -0.000000915 -0.000000678 -0.000000396 41 1 0.000000453 0.000000307 0.000000233 42 1 0.000001537 0.000001386 0.000000563 43 1 0.000001515 0.000001519 0.000000458 44 1 0.000000627 0.000000361 0.000000333 45 1 0.000000226 -0.000000126 0.000000267 46 1 -0.000000257 0.000000580 -0.000000576 47 1 -0.000000230 0.000001027 -0.000000831 48 1 0.000000172 0.000001058 -0.000000484 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002312 RMS 0.000000860 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 0.000000027 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= -8.09D-11 DEPred=-2.58D-11 R= 3.13D+00 Trust test= 3.13D+00 RLast= 8.90D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 ITU= 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00173 0.00196 0.00310 0.00371 0.00691 Eigenvalues --- 0.00860 0.01142 0.01376 0.01700 0.01776 Eigenvalues --- 0.01839 0.01878 0.01945 0.02113 0.02127 Eigenvalues --- 0.02183 0.02194 0.02222 0.02231 0.02237 Eigenvalues --- 0.02247 0.02257 0.02267 0.02281 0.02296 Eigenvalues --- 0.02310 0.02319 0.02320 0.02335 0.02404 Eigenvalues --- 0.02503 0.02589 0.02658 0.03770 0.04565 Eigenvalues --- 0.04861 0.05001 0.05392 0.05463 0.05590 Eigenvalues --- 0.05706 0.06019 0.06601 0.06758 0.07133 Eigenvalues --- 0.07617 0.08081 0.08322 0.09526 0.12798 Eigenvalues --- 0.15292 0.15551 0.15887 0.15922 0.15996 Eigenvalues --- 0.16001 0.16001 0.16003 0.16006 0.16021 Eigenvalues --- 0.16031 0.16130 0.16233 0.16700 0.17182 Eigenvalues --- 0.19021 0.19625 0.20968 0.22059 0.22245 Eigenvalues --- 0.22712 0.23006 0.23139 0.23777 0.24111 Eigenvalues --- 0.24488 0.24647 0.24897 0.25001 0.25008 Eigenvalues --- 0.25607 0.25786 0.26023 0.26425 0.27438 Eigenvalues --- 0.29720 0.29863 0.30634 0.30965 0.32535 Eigenvalues --- 0.33769 0.34294 0.34803 0.34988 0.35047 Eigenvalues --- 0.35136 0.35329 0.35526 0.35894 0.35955 Eigenvalues --- 0.35992 0.36022 0.36034 0.36084 0.36179 Eigenvalues --- 0.36504 0.36575 0.36637 0.37341 0.38356 Eigenvalues --- 0.39233 0.41306 0.41933 0.42929 0.43212 Eigenvalues --- 0.43499 0.44250 0.46140 0.46472 0.47200 Eigenvalues --- 0.47266 0.47540 0.48007 0.48353 0.48635 Eigenvalues --- 0.48856 0.50051 0.51082 0.52332 0.52822 Eigenvalues --- 0.53079 0.53695 0.54955 0.56202 0.60955 Eigenvalues --- 0.64658 0.68365 1.29424 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 181 180 179 178 177 176 175 174 173 172 RFO step: Lambda=-1.39962887D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72891030D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003428 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27545 -0.00000 0.00000 0.00000 0.00000 3.27545 R2 3.23734 0.00000 0.00000 0.00000 0.00000 3.23734 R3 2.56532 0.00000 0.00000 -0.00000 -0.00000 2.56532 R4 2.53478 0.00000 0.00000 0.00000 0.00000 2.53478 R5 2.65006 -0.00000 0.00000 0.00000 0.00000 2.65006 R6 1.83392 -0.00000 0.00000 0.00000 0.00000 1.83392 R7 2.54775 0.00000 0.00000 0.00000 0.00000 2.54775 R8 2.54093 -0.00000 0.00000 -0.00000 -0.00000 2.54093 R9 2.72097 0.00000 0.00000 0.00000 0.00000 2.72097 R10 2.49165 -0.00000 0.00000 -0.00000 -0.00000 2.49165 R11 2.56303 0.00000 0.00000 0.00000 0.00000 2.56303 R12 2.48691 -0.00000 0.00000 0.00000 0.00000 2.48691 R13 2.45779 0.00000 0.00000 0.00000 0.00000 2.45779 R14 2.60049 -0.00000 0.00000 -0.00000 -0.00000 2.60049 R15 2.18994 0.00000 0.00000 0.00000 0.00000 2.18994 R16 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R17 2.03596 -0.00000 0.00000 -0.00000 -0.00000 2.03596 R18 2.92436 -0.00000 0.00000 -0.00000 -0.00000 2.92436 R19 2.05397 -0.00000 0.00000 -0.00000 -0.00000 2.05397 R20 2.05527 -0.00000 0.00000 -0.00000 -0.00000 2.05527 R21 2.95011 0.00000 0.00000 0.00000 0.00000 2.95011 R22 2.86655 -0.00000 0.00000 -0.00000 -0.00000 2.86655 R23 2.88940 0.00000 0.00000 -0.00000 -0.00000 2.88940 R24 2.83308 0.00000 0.00000 -0.00000 -0.00000 2.83308 R25 2.06002 0.00000 0.00000 -0.00000 -0.00000 2.06002 R26 2.05621 -0.00000 0.00000 -0.00000 -0.00000 2.05621 R27 2.05719 0.00000 0.00000 0.00000 0.00000 2.05719 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58350 -0.00000 0.00000 -0.00000 -0.00000 2.58350 R30 2.03345 0.00000 0.00000 0.00000 0.00000 2.03345 R31 2.77062 -0.00000 0.00000 -0.00000 -0.00000 2.77062 R32 2.69818 0.00000 0.00000 0.00000 0.00000 2.69818 R33 2.64210 -0.00000 0.00000 -0.00000 -0.00000 2.64210 R34 2.64100 -0.00000 0.00000 -0.00000 -0.00000 2.64100 R35 2.61008 -0.00000 0.00000 0.00000 0.00000 2.61008 R36 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 R37 2.64216 -0.00000 0.00000 -0.00000 -0.00000 2.64216 R38 2.04139 0.00000 0.00000 -0.00000 -0.00000 2.04139 R39 2.63992 -0.00000 0.00000 0.00000 0.00000 2.63992 R40 2.61246 -0.00000 0.00000 -0.00000 -0.00000 2.61246 R41 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R42 2.04052 -0.00000 0.00000 0.00000 0.00000 2.04052 R43 2.62831 -0.00000 0.00000 -0.00000 -0.00000 2.62831 R44 2.62607 -0.00000 0.00000 0.00000 0.00000 2.62607 R45 2.61276 -0.00000 0.00000 -0.00000 -0.00000 2.61276 R46 2.03734 -0.00000 0.00000 -0.00000 -0.00000 2.03734 R47 2.61238 -0.00000 0.00000 -0.00000 -0.00000 2.61238 R48 2.62243 -0.00000 0.00000 0.00000 0.00000 2.62243 R49 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60803 0.00000 0.00000 -0.00000 -0.00000 2.60803 R51 2.04075 0.00000 0.00000 0.00000 0.00000 2.04075 A1 1.56128 -0.00000 0.00000 -0.00000 -0.00000 1.56128 A2 1.86094 0.00000 0.00000 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0.00000 0.00000 0.00000 -0.01415 D103 -0.00351 0.00000 0.00000 -0.00000 -0.00000 -0.00351 D104 3.13152 -0.00000 0.00000 -0.00000 -0.00000 3.13152 D105 0.03077 -0.00000 0.00000 -0.00000 -0.00000 0.03077 D106 -3.13430 -0.00000 0.00000 -0.00000 -0.00000 -3.13430 D107 -3.11498 0.00000 0.00000 0.00000 0.00000 -3.11498 D108 0.00313 0.00000 0.00000 0.00000 0.00000 0.00313 D109 -3.14026 -0.00000 0.00000 -0.00000 -0.00000 -3.14026 D110 -0.00066 -0.00000 0.00000 0.00000 0.00000 -0.00066 D111 0.00795 0.00000 0.00000 0.00000 0.00000 0.00795 D112 -3.13564 0.00000 0.00000 0.00000 0.00000 -3.13564 D113 -3.13826 0.00000 0.00000 0.00000 0.00000 -3.13826 D114 -0.00363 0.00000 0.00000 0.00000 0.00000 -0.00363 D115 0.00534 0.00000 0.00000 -0.00000 -0.00000 0.00534 D116 3.13996 0.00000 0.00000 -0.00000 -0.00000 3.13996 D117 -0.00564 0.00000 0.00000 0.00000 0.00000 -0.00564 D118 3.13151 0.00000 0.00000 -0.00000 -0.00000 3.13151 D119 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D120 -0.00302 0.00000 0.00000 -0.00000 -0.00000 -0.00302 D121 3.11986 -0.00000 0.00000 -0.00000 -0.00000 3.11986 D122 0.00151 -0.00000 0.00000 -0.00000 -0.00000 0.00151 D123 -0.01739 -0.00000 0.00000 -0.00000 -0.00000 -0.01739 D124 -3.13574 -0.00000 0.00000 -0.00000 -0.00000 -3.13574 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000217 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-1.018503D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901140 8.086296 6.690736 2 9 0 -1.728376 11.014371 3.034124 3 9 0 2.309247 9.219960 -0.088449 4 8 0 1.183030 8.321567 4.465794 5 7 0 1.082089 11.276542 4.991515 6 7 0 2.353288 11.065682 5.388074 7 7 0 2.189088 12.999852 4.228912 8 7 0 -0.473188 7.322530 6.508625 9 7 0 3.562746 4.012970 12.045123 10 6 0 2.973028 12.125809 4.907902 11 6 0 1.006446 12.426903 4.299483 12 6 0 0.044180 10.308589 5.234527 13 6 0 0.064052 9.132852 4.228538 14 6 0 -1.251562 8.307411 4.386440 15 6 0 -1.243517 7.077571 3.477986 16 6 0 -1.419504 7.883118 5.814507 17 6 0 -2.169780 7.365911 8.062216 18 6 0 -0.873564 7.026032 7.791394 19 6 0 2.812852 4.525954 11.325763 20 6 0 0.072008 6.389150 8.713279 21 6 0 -0.186704 6.321795 10.085619 22 6 0 0.705745 5.710524 10.944443 23 6 0 1.886734 5.156811 10.440904 24 6 0 2.159031 5.224952 9.072408 25 6 0 1.257256 5.835884 8.221086 26 6 0 0.181204 9.636757 2.802573 27 6 0 1.215638 9.197581 1.983114 28 6 0 1.303591 9.659268 0.682836 29 6 0 0.394445 10.553040 0.148339 30 6 0 -0.638785 11.002660 0.958323 31 6 0 -0.723227 10.538852 2.255418 32 1 0 4.028601 12.277143 5.059665 33 1 0 0.081359 12.794392 3.887266 34 1 0 1.035054 7.887703 5.321173 35 1 0 -2.084291 8.956761 4.115786 36 1 0 -2.728235 7.215795 8.969680 37 1 0 -1.085674 6.764932 10.490650 38 1 0 0.501090 5.664496 12.004137 39 1 0 3.072554 4.797577 8.685229 40 1 0 1.460683 5.884108 7.161721 41 1 0 1.945500 8.504580 2.369607 42 1 0 0.500686 10.889591 -0.871967 43 1 0 -1.373833 11.707981 0.599930 44 1 0 -0.910531 10.826667 5.195702 45 1 0 0.187950 9.910935 6.236566 46 1 0 -0.383964 6.452755 3.711926 47 1 0 -2.151497 6.493585 3.618070 48 1 0 -1.181160 7.376817 2.433267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829059 0.000000 3 F 8.625003 5.410432 0.000000 4 O 4.656841 4.216297 4.776673 0.000000 5 N 5.378767 3.434942 5.616180 3.003073 0.000000 6 N 6.179214 4.712079 5.779355 3.122543 1.348209 7 N 7.490930 4.551502 5.739480 4.791098 2.185591 8 N 2.551755 5.222772 7.406995 2.813236 4.511621 9 N 9.329698 12.578301 13.263015 9.037327 10.424323 10 C 7.348606 5.181654 5.817911 4.227506 2.074583 11 C 6.310958 3.328006 5.588893 4.112496 1.344604 12 C 3.966616 2.912362 5.886401 2.415820 1.439876 13 C 3.993753 2.859988 4.866710 1.402351 2.492778 14 C 2.842496 3.063289 5.791092 2.435926 3.824628 15 C 3.753265 3.991302 5.470962 2.900245 5.032948 16 C 1.733293 4.198890 7.108842 2.963858 4.295418 17 C 1.713126 6.227985 9.483276 5.008879 5.941119 18 C 2.539030 6.266511 8.776989 4.119175 5.452590 19 C 8.173691 11.466192 12.351985 8.007632 9.417466 20 C 3.976254 7.542337 9.512578 4.796847 6.225624 21 C 4.691147 8.609332 10.869260 6.120270 7.218674 22 C 6.062008 9.829999 11.688117 7.001303 8.158403 23 C 6.750510 10.111400 11.294024 6.798001 8.233736 24 C 6.282117 9.224434 9.995197 5.635822 7.378024 25 C 4.969768 7.914247 9.033661 4.504037 6.329422 26 C 5.198325 2.365994 3.613904 2.345141 2.879575 27 C 6.351733 3.615600 2.342618 2.632900 3.659288 28 C 7.499925 4.069113 1.341349 4.014318 4.607532 29 C 7.729726 3.612056 2.345131 4.923592 4.944963 30 C 6.817917 2.344418 3.600645 4.775942 4.393524 31 C 5.516374 1.357507 4.053282 3.665506 3.359997 32 H 8.261048 6.232190 6.229417 4.908823 3.112520 33 H 6.238663 2.677959 5.791923 4.642687 2.127133 34 H 4.172382 4.758486 5.715111 0.970468 3.405161 35 H 2.838189 2.351686 6.086711 3.346844 4.021722 36 H 2.445661 7.117564 10.556638 6.066772 6.843540 37 H 4.413759 8.606426 11.378488 6.623369 7.436014 38 H 6.758144 10.679551 12.733475 8.021950 9.000527 39 H 7.104836 9.676385 9.854823 5.813126 7.718967 40 H 4.908866 7.316197 8.025767 3.645040 5.825073 41 H 6.506691 4.498666 2.585754 2.238046 3.911988 42 H 8.753591 4.499093 2.583111 5.962552 5.904928 43 H 7.248944 2.555797 4.497688 5.740231 5.050119 44 H 3.702335 2.318733 6.393023 3.345339 2.052953 45 H 3.616359 3.891723 6.706950 2.579130 2.052930 46 H 4.228231 4.803665 5.417903 2.552694 5.201498 47 H 3.541182 4.577940 6.408560 3.896053 5.934569 48 H 4.646260 3.727234 4.683927 3.257777 5.184089 6 7 8 9 10 6 N 0.000000 7 N 2.260892 0.000000 8 N 4.822426 6.672091 0.000000 9 N 9.773425 11.989334 7.608860 0.000000 10 C 1.318526 1.356297 6.124558 10.821545 0.000000 11 C 2.202711 1.316014 5.755367 11.718527 2.080451 12 C 2.434902 3.585358 3.287483 9.919644 3.462243 13 C 3.212625 4.412422 2.960522 9.977627 4.228648 14 C 4.648255 5.820815 2.465670 10.013750 5.718325 15 C 5.700042 6.886224 3.136588 10.290179 6.731167 16 C 4.954243 6.458872 1.300605 8.866872 6.173872 17 C 6.426312 8.089205 2.300859 7.743876 7.684712 18 C 5.701516 7.599845 1.376120 6.844969 7.008460 19 C 8.845077 11.070742 6.467125 1.158867 9.948486 20 C 6.175045 8.263955 2.455389 5.378909 7.470346 21 C 7.143035 9.194665 3.725376 4.819616 8.395191 22 C 7.890840 10.021625 4.864661 3.500805 9.095948 23 C 7.788679 10.009673 5.071724 2.586678 8.964434 24 C 6.908414 9.160209 4.231004 3.503762 8.101082 25 C 6.047978 8.253982 2.852556 4.823023 7.313291 26 C 3.666687 4.168507 4.417997 11.335190 4.292094 27 C 4.046950 4.521999 5.181525 11.559979 4.496367 28 C 5.021865 4.951592 6.523581 12.887437 5.169335 29 C 5.617357 5.085146 7.186253 13.940736 5.637032 30 C 5.345949 4.762603 6.661579 13.763203 5.468622 31 C 4.422220 4.293341 5.338260 12.521781 4.818341 32 H 2.093362 2.143891 6.849364 10.830983 1.077111 33 H 3.225295 2.145101 6.092645 12.481348 3.138543 34 H 3.441188 5.353401 2.001064 8.161757 4.678470 35 H 5.075271 5.883975 3.315425 10.918080 6.020531 36 H 7.312415 8.950434 3.339673 7.700186 8.550478 37 H 7.507276 9.423781 4.067256 5.621164 8.739515 38 H 8.739321 10.821780 5.822280 3.478930 9.910378 39 H 7.118828 9.376385 4.866752 3.484936 8.245064 40 H 5.548989 7.730832 2.497088 5.636261 6.806300 41 H 3.979532 4.870710 4.937486 10.789144 4.540049 42 H 6.530793 5.772596 8.255028 14.950429 6.406839 43 H 6.101663 5.247174 7.413233 14.648393 6.134199 44 H 3.278208 3.907051 3.767495 10.646654 4.105195 45 H 2.596550 4.192451 2.685323 8.939495 3.798378 46 H 5.619708 7.053535 2.930187 9.537884 6.699500 47 H 6.658084 7.845083 3.443716 10.479563 7.723106 48 H 5.901774 6.797164 4.136752 11.234228 6.777464 11 12 13 14 15 11 C 0.000000 12 C 2.507492 0.000000 13 C 3.426939 1.547503 0.000000 14 C 4.698550 2.530397 1.561129 0.000000 15 C 5.861104 3.896546 2.548969 1.529006 0.000000 16 C 5.369033 2.891653 2.505608 1.499202 2.477743 17 C 7.061176 4.642929 4.775895 3.903957 4.685752 18 C 6.700543 4.260868 4.244026 3.657666 4.329550 19 C 10.726449 8.843504 8.896629 8.886680 9.195242 20 C 7.537190 5.240657 5.257458 4.914580 5.441767 21 C 8.495606 6.283385 6.501563 6.128396 6.734157 22 C 9.452812 7.360911 7.564885 7.319991 7.836863 23 C 9.557521 7.552627 7.597669 7.512105 7.872104 24 C 8.716500 6.711579 6.566864 6.564449 6.804931 25 C 7.673553 5.513273 5.313585 5.206450 5.503876 26 C 3.272106 2.526763 1.516911 2.515673 3.005901 27 C 3.979679 3.630198 2.524335 3.557450 3.574427 28 C 4.563796 4.767140 3.792832 4.698192 4.578841 29 C 4.595422 5.104092 4.332911 5.070867 5.084128 30 C 3.987305 4.385669 3.832032 4.403618 4.703268 31 C 3.276386 3.084968 2.547517 3.130450 3.707538 32 H 3.119893 4.447628 5.127864 6.640190 7.571822 33 H 1.077384 2.827669 3.677451 4.707319 5.882589 34 H 4.652850 2.617256 1.920181 2.505692 3.040648 35 H 4.650622 2.758516 2.158494 1.090113 2.155236 36 H 7.931849 5.585967 5.826697 4.937436 5.690535 37 H 8.646700 6.439014 6.792861 6.298264 7.021404 38 H 10.263880 8.222164 8.525282 8.251430 8.816784 39 H 9.039369 7.172841 6.907083 7.035374 7.137382 40 H 7.155900 5.029571 4.594397 4.575025 4.723024 41 H 4.471114 3.882941 2.718491 3.785194 3.665336 42 H 5.418765 6.151035 5.412202 6.114644 6.041178 43 H 4.457495 5.044655 4.676066 5.090823 5.453520 44 H 2.653066 1.086915 2.180419 2.667932 4.137288 45 H 3.279074 1.087603 2.157068 2.840149 4.205569 46 H 6.161892 4.167622 2.765959 2.155793 1.088097 47 H 6.755827 4.689156 3.499580 2.165697 1.088619 48 H 5.811346 4.236012 2.803071 2.164681 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.425410 0.000000 18 C 2.222774 1.367128 0.000000 19 C 7.717339 6.598691 5.686107 0.000000 20 C 3.586004 2.530526 1.466151 4.220047 0.000000 21 C 4.711679 3.019425 2.496237 3.709493 1.398137 22 C 5.962641 4.395018 3.763841 2.447143 2.416661 23 C 6.306148 5.195536 4.258302 1.427813 2.792236 24 C 5.521384 4.933843 3.752535 2.448201 2.416609 25 C 4.140994 3.756435 2.478202 3.711443 1.397559 26 C 3.835266 6.192553 5.728590 10.280595 6.745022 27 C 4.832324 7.195245 6.543432 10.566942 7.381754 28 C 6.074867 8.472252 7.887048 11.912207 8.757767 29 C 6.521071 8.908563 8.512574 12.927075 9.528911 30 C 5.824397 8.126204 7.909459 12.702178 9.051466 31 C 4.494980 6.773402 6.558165 11.442462 7.717279 32 H 7.039822 8.459045 7.685553 10.041063 7.979473 33 H 5.485204 7.208761 7.030510 11.452483 8.019827 34 H 2.503648 4.249300 3.238409 7.107532 3.831384 35 H 2.116673 4.255869 4.324773 9.777414 5.690272 36 H 3.480404 1.076056 2.205487 6.594696 2.930946 37 H 4.819553 2.726491 2.720137 4.572629 2.154179 38 H 6.849998 5.056392 4.635802 2.664716 3.396907 39 H 6.159561 5.870822 4.619177 2.667141 3.396641 40 H 3.755862 4.023294 2.673796 4.583905 2.142620 41 H 4.855595 7.116030 6.287209 9.838419 6.944580 42 H 7.578585 9.968316 9.584856 13.950863 10.597862 43 H 6.467108 8.670226 8.595816 13.570310 9.808509 44 H 3.050649 4.666845 4.602587 9.546738 5.747198 45 H 2.621847 3.920336 3.444846 7.860538 4.307031 46 H 2.745747 4.790409 4.148543 8.479546 5.022498 47 H 2.700177 4.528987 4.396959 9.376826 5.560219 48 H 3.427234 5.715116 5.378400 10.156575 6.479542 21 22 23 24 25 21 C 0.000000 22 C 1.381194 0.000000 23 C 2.404696 1.398172 0.000000 24 C 2.780673 2.419161 1.396987 0.000000 25 C 2.407824 2.781466 2.405197 1.382456 0.000000 26 C 8.010436 9.054308 9.017918 7.917490 6.705580 27 C 8.711331 9.629380 9.397468 8.181067 7.086257 28 C 10.088213 11.011384 10.762531 9.527846 8.452552 29 C 10.816225 11.836500 11.716788 10.542357 9.389636 30 C 10.267542 11.381435 11.422414 10.346403 9.112534 31 C 8.909741 10.042603 10.138069 9.111328 7.850441 32 H 8.859751 9.422975 9.178478 8.326512 7.691863 33 H 8.965822 10.018722 10.224588 9.407383 8.281641 34 H 5.161852 6.039016 5.864706 4.735539 3.559330 35 H 6.795792 8.059337 8.379486 7.516667 6.144860 36 H 2.916150 4.237658 5.263255 5.278198 4.283537 37 H 1.081002 2.127648 3.379902 3.861484 3.391662 38 H 2.141451 1.080256 2.149756 3.396617 3.861688 39 H 3.860971 3.396955 2.148863 1.080315 2.142152 40 H 3.384470 3.861224 3.385783 2.138434 1.079798 41 H 8.297451 9.103381 8.738240 7.465192 6.468031 42 H 11.891424 12.903190 12.758015 11.564118 10.430530 43 H 10.972628 12.136848 12.263519 11.238046 9.974276 44 H 6.687981 7.863542 8.214871 7.471966 6.225767 45 H 5.276125 6.330535 6.569933 5.821134 4.657014 46 H 6.378089 7.351712 7.219050 6.058802 4.838042 47 H 6.761592 7.902706 8.040233 7.066816 5.765408 48 H 7.788485 8.875644 8.857914 7.737285 6.466776 26 27 28 29 30 26 C 0.000000 27 C 1.390842 0.000000 28 C 2.398655 1.382612 0.000000 29 C 2.816027 2.424465 1.382412 0.000000 30 C 2.437074 2.783414 2.377692 1.387731 0.000000 31 C 1.389658 2.373258 2.711950 2.385199 1.380110 32 H 5.183491 5.182821 5.782351 6.348287 6.342697 33 H 3.340238 4.224859 4.646636 4.370499 3.508221 34 H 3.183017 3.590407 4.972396 5.854282 5.615973 35 H 2.705437 3.936473 4.874055 4.942963 4.030480 36 H 7.235958 8.264001 9.534043 9.935009 9.104284 37 H 8.304148 9.142865 10.501380 11.113231 10.441422 38 H 10.027460 10.649608 12.032210 12.824554 12.320930 39 H 8.147589 8.229612 9.529090 10.638427 10.582163 40 H 5.892504 6.152814 7.500164 8.492545 8.312009 41 H 2.140567 1.078112 2.142557 3.396468 3.861432 42 H 3.895370 3.394929 2.139103 1.079619 2.158967 43 H 3.399962 3.862728 3.372343 2.159775 1.079916 44 H 2.887012 4.182731 5.160535 5.220509 4.249730 45 H 3.444928 4.433607 5.670266 6.125476 5.453000 46 H 3.359198 3.616848 4.722813 5.487934 5.324369 47 H 3.998257 4.617605 5.529447 5.916083 5.449249 48 H 2.664535 3.043429 3.800998 4.218036 3.951755 31 32 33 34 35 31 C 0.000000 32 H 5.784923 0.000000 33 H 2.897887 4.150035 0.000000 34 H 4.418031 5.319483 5.200118 0.000000 35 H 2.795796 7.020207 4.412446 3.510863 0.000000 36 H 7.755261 9.303779 8.052671 5.284450 5.196721 37 H 9.066029 9.275552 9.017818 5.699262 6.814707 38 H 10.967945 10.217442 10.811808 7.063269 8.930245 39 H 9.418740 8.366758 9.793710 5.001715 8.048085 40 H 7.106892 7.203037 7.770239 2.753755 5.593367 41 H 3.357589 5.080153 4.917397 3.149792 4.415068 42 H 3.376613 7.039584 5.143384 6.903033 5.941012 43 H 2.128565 7.028476 3.755589 6.533559 4.520532 44 H 2.960269 5.149506 2.562770 3.526834 2.457740 45 H 4.132077 4.662043 3.720874 2.376762 3.251344 46 H 4.351173 7.430386 6.361104 2.581155 3.053565 47 H 4.501218 8.586115 6.690164 3.872755 2.513857 48 H 3.199968 7.619237 5.749625 3.675950 2.478454 36 37 38 39 40 36 H 0.000000 37 H 2.283557 0.000000 38 H 4.694997 2.453451 0.000000 39 H 6.291092 4.941749 4.287088 0.000000 40 H 4.752803 4.282704 4.941461 2.469768 0.000000 41 H 8.189366 8.841138 10.147736 7.409399 5.483272 42 H 10.990028 12.191735 13.895886 11.621838 9.514021 43 H 9.595147 11.060881 13.042046 11.528057 9.220036 44 H 5.530403 6.675690 8.659992 8.024443 5.823811 45 H 4.820563 5.442121 7.169043 6.361078 4.323320 46 H 5.807048 6.822092 8.376480 6.278604 3.953120 47 H 5.430833 6.960026 8.834575 7.472834 5.096741 48 H 6.718932 8.081146 9.867297 7.989592 5.618344 41 42 43 44 45 41 H 0.000000 42 H 4.275929 0.000000 43 H 4.940800 2.519933 0.000000 44 H 4.640669 6.229936 4.702391 0.000000 45 H 4.474392 7.182396 6.118840 1.768791 0.000000 46 H 3.382042 6.440512 6.187226 4.648653 4.319711 47 H 4.731611 6.820511 6.074855 4.775409 4.899777 48 H 3.324441 5.108107 4.707147 4.427838 4.770880 46 47 48 46 H 0.000000 47 H 1.770494 0.000000 48 H 1.767592 1.767883 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393428 0.0703517 0.0656439 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.7057534786 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.6659309235 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65150.chk" B after Tr= 0.000019 0.000011 -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= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 3334 2864. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2407 1384. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54787844 A.U. after 4 cycles NFock= 4 Conv=0.52D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000285 0.000000512 -0.000000562 2 9 0.000000977 0.000001061 0.000000246 3 9 0.000000967 0.000000778 0.000000488 4 8 0.000000078 0.000000069 0.000000070 5 7 0.000000873 -0.000000342 0.000000802 6 7 0.000000423 -0.000000374 0.000000841 7 7 0.000001437 -0.000000145 0.000001369 8 7 -0.000000434 0.000000004 -0.000000517 9 7 -0.000002162 -0.000002285 -0.000000578 10 6 0.000000948 -0.000000492 0.000001118 11 6 0.000001237 0.000000131 0.000000989 12 6 0.000000525 0.000000272 0.000000377 13 6 0.000000356 0.000000132 0.000000087 14 6 0.000000053 0.000000670 -0.000000267 15 6 -0.000000072 0.000000823 -0.000000603 16 6 -0.000000139 0.000000331 -0.000000373 17 6 -0.000000841 0.000000040 -0.000000598 18 6 -0.000000716 -0.000000165 -0.000000614 19 6 -0.000001860 -0.000001850 -0.000000512 20 6 -0.000000993 -0.000000704 -0.000000443 21 6 -0.000001270 -0.000000937 -0.000000477 22 6 -0.000001549 -0.000001340 -0.000000590 23 6 -0.000001521 -0.000001588 -0.000000499 24 6 -0.000001290 -0.000001294 -0.000000368 25 6 -0.000001057 -0.000000804 -0.000000550 26 6 0.000000617 0.000000687 0.000000264 27 6 0.000000687 0.000000578 0.000000279 28 6 0.000001132 0.000000772 0.000000347 29 6 0.000001250 0.000001209 0.000000477 30 6 0.000001277 0.000001279 0.000000395 31 6 0.000001003 0.000000973 0.000000312 32 1 0.000000945 -0.000000828 0.000001389 33 1 0.000001207 0.000000414 0.000000897 34 1 -0.000000131 -0.000000156 -0.000000022 35 1 0.000000327 0.000000905 -0.000000269 36 1 -0.000000865 -0.000000010 -0.000000788 37 1 -0.000001182 -0.000000824 -0.000000617 38 1 -0.000001710 -0.000001524 -0.000000622 39 1 -0.000001392 -0.000001391 -0.000000449 40 1 -0.000000895 -0.000000651 -0.000000432 41 1 0.000000470 0.000000278 0.000000237 42 1 0.000001541 0.000001389 0.000000545 43 1 0.000001531 0.000001513 0.000000454 44 1 0.000000583 0.000000374 0.000000341 45 1 0.000000214 -0.000000157 0.000000304 46 1 -0.000000233 0.000000573 -0.000000565 47 1 -0.000000208 0.000001027 -0.000000831 48 1 0.000000146 0.000001067 -0.000000483 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002285 RMS 0.000000861 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 0.000000042 Search for a local minimum. Step number 182 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 182 DE= 5.09D-11 DEPred=-1.02D-11 R=-5.00D+00 Trust test=-5.00D+00 RLast= 9.81D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 ITU= 0 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00173 0.00196 0.00310 0.00371 0.00691 Eigenvalues --- 0.00860 0.01142 0.01376 0.01700 0.01776 Eigenvalues --- 0.01839 0.01878 0.01945 0.02113 0.02127 Eigenvalues --- 0.02183 0.02194 0.02222 0.02231 0.02237 Eigenvalues --- 0.02247 0.02257 0.02267 0.02281 0.02296 Eigenvalues --- 0.02310 0.02319 0.02320 0.02335 0.02404 Eigenvalues --- 0.02503 0.02589 0.02658 0.03770 0.04565 Eigenvalues --- 0.04861 0.05001 0.05392 0.05463 0.05590 Eigenvalues --- 0.05706 0.06019 0.06601 0.06758 0.07133 Eigenvalues --- 0.07617 0.08081 0.08322 0.09526 0.12798 Eigenvalues --- 0.15292 0.15551 0.15887 0.15922 0.15996 Eigenvalues --- 0.16001 0.16001 0.16003 0.16006 0.16021 Eigenvalues --- 0.16031 0.16130 0.16233 0.16700 0.17182 Eigenvalues --- 0.19021 0.19625 0.20968 0.22059 0.22245 Eigenvalues --- 0.22712 0.23006 0.23139 0.23777 0.24111 Eigenvalues --- 0.24488 0.24647 0.24897 0.25001 0.25008 Eigenvalues --- 0.25607 0.25786 0.26023 0.26425 0.27438 Eigenvalues --- 0.29720 0.29863 0.30634 0.30965 0.32535 Eigenvalues --- 0.33769 0.34294 0.34803 0.34988 0.35047 Eigenvalues --- 0.35136 0.35329 0.35526 0.35894 0.35955 Eigenvalues --- 0.35992 0.36022 0.36034 0.36084 0.36179 Eigenvalues --- 0.36504 0.36575 0.36637 0.37341 0.38356 Eigenvalues --- 0.39233 0.41306 0.41933 0.42929 0.43212 Eigenvalues --- 0.43499 0.44250 0.46140 0.46472 0.47200 Eigenvalues --- 0.47266 0.47540 0.48007 0.48353 0.48635 Eigenvalues --- 0.48856 0.50051 0.51082 0.52332 0.52822 Eigenvalues --- 0.53079 0.53695 0.54955 0.56202 0.60955 Eigenvalues --- 0.64658 0.68365 1.29424 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 182 181 180 179 178 177 176 175 174 173 RFO step: Lambda=-3.56654122D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72891032D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005684 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27545 0.00000 0.00000 -0.00000 -0.00000 3.27545 R2 3.23734 -0.00000 0.00000 -0.00000 -0.00000 3.23734 R3 2.56532 0.00000 0.00000 0.00000 0.00000 2.56532 R4 2.53478 -0.00000 0.00000 -0.00000 -0.00000 2.53478 R5 2.65006 -0.00000 0.00000 -0.00000 -0.00000 2.65006 R6 1.83392 0.00000 0.00000 0.00000 0.00000 1.83392 R7 2.54775 -0.00000 0.00000 -0.00000 -0.00000 2.54774 R8 2.54093 0.00000 0.00000 0.00000 0.00000 2.54093 R9 2.72097 -0.00000 0.00000 -0.00000 -0.00000 2.72097 R10 2.49165 0.00000 0.00000 0.00000 0.00000 2.49165 R11 2.56303 -0.00000 0.00000 -0.00000 -0.00000 2.56303 R12 2.48691 0.00000 0.00000 -0.00000 -0.00000 2.48691 R13 2.45779 -0.00000 0.00000 -0.00000 -0.00000 2.45779 R14 2.60049 0.00000 0.00000 0.00000 0.00000 2.60049 R15 2.18994 -0.00000 0.00000 0.00000 0.00000 2.18994 R16 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R17 2.03596 0.00000 0.00000 0.00000 0.00000 2.03596 R18 2.92436 0.00000 0.00000 0.00000 0.00000 2.92436 R19 2.05397 0.00000 0.00000 -0.00000 -0.00000 2.05397 R20 2.05527 0.00000 0.00000 -0.00000 -0.00000 2.05527 R21 2.95011 -0.00000 0.00000 -0.00000 -0.00000 2.95011 R22 2.86655 0.00000 0.00000 0.00000 0.00000 2.86655 R23 2.88940 0.00000 0.00000 0.00000 0.00000 2.88940 R24 2.83308 -0.00000 0.00000 0.00000 0.00000 2.83308 R25 2.06002 -0.00000 0.00000 0.00000 0.00000 2.06002 R26 2.05621 0.00000 0.00000 0.00000 0.00000 2.05621 R27 2.05719 -0.00000 0.00000 -0.00000 -0.00000 2.05719 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58350 0.00000 0.00000 0.00000 0.00000 2.58350 R30 2.03345 -0.00000 0.00000 -0.00000 -0.00000 2.03345 R31 2.77062 0.00000 0.00000 0.00000 0.00000 2.77062 R32 2.69818 -0.00000 0.00000 -0.00000 -0.00000 2.69817 R33 2.64210 0.00000 0.00000 0.00000 0.00000 2.64210 R34 2.64100 0.00000 0.00000 0.00000 0.00000 2.64100 R35 2.61008 -0.00000 0.00000 -0.00000 -0.00000 2.61008 R36 2.04280 -0.00000 0.00000 -0.00000 -0.00000 2.04280 R37 2.64216 0.00000 0.00000 0.00000 0.00000 2.64216 R38 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R39 2.63992 -0.00000 0.00000 -0.00000 -0.00000 2.63992 R40 2.61246 0.00000 0.00000 0.00000 0.00000 2.61246 R41 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R42 2.04052 0.00000 0.00000 -0.00000 -0.00000 2.04052 R43 2.62831 0.00000 0.00000 0.00000 0.00000 2.62831 R44 2.62607 -0.00000 0.00000 -0.00000 -0.00000 2.62607 R45 2.61276 0.00000 0.00000 -0.00000 -0.00000 2.61276 R46 2.03734 0.00000 0.00000 0.00000 0.00000 2.03734 R47 2.61238 0.00000 0.00000 0.00000 0.00000 2.61238 R48 2.62243 0.00000 0.00000 -0.00000 -0.00000 2.62243 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60803 0.00000 0.00000 0.00000 0.00000 2.60803 R51 2.04075 -0.00000 0.00000 -0.00000 -0.00000 2.04074 A1 1.56128 0.00000 0.00000 -0.00000 -0.00000 1.56128 A2 1.86094 0.00000 0.00000 -0.00000 -0.00000 1.86094 A3 1.91584 -0.00000 0.00000 -0.00000 -0.00000 1.91584 A4 2.12337 0.00000 0.00000 0.00000 0.00000 2.12337 A5 2.24138 0.00000 0.00000 0.00000 0.00000 2.24138 A6 1.78269 0.00000 0.00000 0.00000 0.00000 1.78269 A7 1.78443 -0.00000 0.00000 -0.00000 -0.00000 1.78443 A8 1.95915 -0.00000 0.00000 0.00000 0.00000 1.95915 A9 2.01394 0.00000 0.00000 -0.00000 -0.00000 2.01394 A10 2.12032 -0.00000 0.00000 0.00000 0.00000 2.12032 A11 2.14890 -0.00000 0.00000 -0.00000 -0.00000 2.14890 A12 1.92785 0.00000 0.00000 0.00000 0.00000 1.92785 A13 2.13772 -0.00000 0.00000 -0.00000 -0.00000 2.13772 A14 2.21756 0.00000 0.00000 0.00000 0.00000 2.21756 A15 1.97336 -0.00000 0.00000 -0.00000 -0.00000 1.97336 A16 1.88252 0.00000 0.00000 0.00000 0.00000 1.88252 A17 1.88178 0.00000 0.00000 0.00000 0.00000 1.88178 A18 1.92858 0.00000 0.00000 0.00000 0.00000 1.92858 A19 1.89594 0.00000 0.00000 0.00000 0.00000 1.89594 A20 1.90001 -0.00000 0.00000 -0.00000 -0.00000 1.90001 A21 1.91750 -0.00000 0.00000 0.00000 0.00000 1.91750 A22 1.92777 -0.00000 0.00000 0.00000 0.00000 1.92777 A23 1.86460 0.00000 0.00000 -0.00000 -0.00000 1.86460 A24 1.90196 0.00000 0.00000 0.00000 0.00000 1.90196 A25 1.93874 -0.00000 0.00000 -0.00000 -0.00000 1.93874 A26 1.91326 -0.00000 0.00000 -0.00000 -0.00000 1.91326 A27 1.93988 -0.00000 0.00000 0.00000 0.00000 1.93988 A28 1.91813 0.00000 0.00000 0.00000 0.00000 1.91813 A29 1.87935 0.00000 0.00000 -0.00000 -0.00000 1.87935 A30 1.91655 0.00000 0.00000 -0.00000 -0.00000 1.91655 A31 1.91307 -0.00000 0.00000 -0.00000 -0.00000 1.91307 A32 1.89601 -0.00000 0.00000 -0.00000 -0.00000 1.89601 A33 1.91589 -0.00000 0.00000 -0.00000 -0.00000 1.91589 A34 1.92905 0.00000 0.00000 0.00000 0.00000 1.92905 A35 1.92775 -0.00000 0.00000 -0.00000 -0.00000 1.92775 A36 1.89987 0.00000 0.00000 0.00000 0.00000 1.89987 A37 1.89542 0.00000 0.00000 0.00000 0.00000 1.89543 A38 1.89522 -0.00000 0.00000 -0.00000 -0.00000 1.89522 A39 1.98525 0.00000 0.00000 -0.00000 -0.00000 1.98525 A40 2.14614 -0.00000 0.00000 -0.00000 -0.00000 2.14614 A41 2.15178 -0.00000 0.00000 0.00000 0.00000 2.15178 A42 1.92914 -0.00000 0.00000 0.00000 0.00000 1.92914 A43 2.10859 -0.00000 0.00000 -0.00000 -0.00000 2.10859 A44 2.24521 0.00000 0.00000 0.00000 0.00000 2.24521 A45 1.98991 -0.00000 0.00000 -0.00000 -0.00000 1.98990 A46 2.08527 -0.00000 0.00000 -0.00000 -0.00000 2.08527 A47 2.20796 0.00000 0.00000 0.00000 0.00000 2.20796 A48 2.11620 0.00000 0.00000 0.00000 0.00000 2.11620 A49 2.09149 -0.00000 0.00000 0.00000 0.00000 2.09149 A50 2.07549 -0.00000 0.00000 -0.00000 -0.00000 2.07549 A51 2.10840 0.00000 0.00000 0.00000 0.00000 2.10841 A52 2.09659 0.00000 0.00000 0.00000 0.00000 2.09659 A53 2.07806 -0.00000 0.00000 -0.00000 -0.00000 2.07805 A54 2.09106 0.00000 0.00000 0.00000 0.00000 2.09106 A55 2.10181 -0.00000 0.00000 -0.00000 -0.00000 2.10181 A56 2.09028 -0.00000 0.00000 -0.00000 -0.00000 2.09028 A57 2.09400 -0.00000 0.00000 -0.00000 -0.00000 2.09400 A58 2.09695 0.00000 0.00000 0.00000 0.00000 2.09695 A59 2.09223 0.00000 0.00000 -0.00000 -0.00000 2.09222 A60 2.09169 -0.00000 0.00000 0.00000 0.00000 2.09169 A61 2.09049 0.00000 0.00000 0.00000 0.00000 2.09049 A62 2.10100 -0.00000 0.00000 -0.00000 -0.00000 2.10100 A63 2.10747 -0.00000 0.00000 0.00000 0.00000 2.10747 A64 2.08015 0.00000 0.00000 0.00000 0.00000 2.08015 A65 2.09555 -0.00000 0.00000 -0.00000 -0.00000 2.09555 A66 2.10181 -0.00000 0.00000 -0.00000 -0.00000 2.10180 A67 2.13590 0.00000 0.00000 0.00000 0.00000 2.13590 A68 2.04547 -0.00000 0.00000 -0.00000 -0.00000 2.04547 A69 2.08975 0.00000 0.00000 0.00000 0.00000 2.08975 A70 2.08893 -0.00000 0.00000 -0.00000 -0.00000 2.08893 A71 2.10449 -0.00000 0.00000 -0.00000 -0.00000 2.10449 A72 2.07042 0.00000 0.00000 0.00000 0.00000 2.07042 A73 2.07429 0.00000 0.00000 0.00000 0.00000 2.07429 A74 2.13847 -0.00000 0.00000 -0.00000 -0.00000 2.13847 A75 2.06400 0.00000 0.00000 0.00000 0.00000 2.06400 A76 2.09697 -0.00000 0.00000 -0.00000 -0.00000 2.09697 A77 2.12219 -0.00000 0.00000 -0.00000 -0.00000 2.12219 A78 2.07743 0.00000 0.00000 -0.00000 -0.00000 2.07743 A79 2.12314 -0.00000 0.00000 -0.00000 -0.00000 2.12314 A80 2.08261 0.00000 0.00000 0.00000 0.00000 2.08261 A81 2.07537 0.00000 0.00000 0.00000 0.00000 2.07537 A82 2.05636 -0.00000 0.00000 -0.00000 -0.00000 2.05636 A83 2.15123 -0.00000 0.00000 0.00000 0.00000 2.15123 A84 3.14006 0.00000 0.00000 0.00000 0.00000 3.14006 A85 3.14321 0.00000 0.00000 0.00000 0.00000 3.14322 D1 -0.00011 -0.00000 0.00000 -0.00000 -0.00000 -0.00011 D2 3.13486 -0.00000 0.00000 -0.00001 -0.00001 3.13485 D3 0.00582 0.00000 0.00000 0.00000 0.00000 0.00582 D4 -3.11403 0.00000 0.00000 -0.00001 -0.00001 -3.11403 D5 1.19293 0.00000 0.00000 -0.00001 -0.00001 1.19292 D6 -0.90578 -0.00000 0.00000 -0.00001 -0.00001 -0.90579 D7 -2.98556 -0.00000 0.00000 -0.00001 -0.00001 -2.98557 D8 0.00637 -0.00000 0.00000 -0.00000 -0.00000 0.00637 D9 3.07665 -0.00000 0.00000 0.00000 0.00000 3.07666 D10 -0.00848 0.00000 0.00000 0.00000 0.00000 -0.00848 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0.00000 0.00000 0.00000 -0.00302 D121 3.11986 0.00000 0.00000 0.00000 0.00000 3.11986 D122 0.00151 0.00000 0.00000 0.00000 0.00000 0.00151 D123 -0.01739 0.00000 0.00000 0.00000 0.00000 -0.01739 D124 -3.13574 -0.00000 0.00000 -0.00000 -0.00000 -3.13574 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000359 0.000006 NO RMS Displacement 0.000057 0.000004 NO Predicted change in Energy=-2.815423D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901159 8.086271 6.690732 2 9 0 -1.728363 11.014392 3.034133 3 9 0 2.309221 9.219928 -0.088462 4 8 0 1.183019 8.321552 4.465787 5 7 0 1.082116 11.276526 4.991510 6 7 0 2.353313 11.065651 5.388065 7 7 0 2.189133 12.999825 4.228907 8 7 0 -0.473194 7.322545 6.508632 9 7 0 3.562770 4.013020 12.045130 10 6 0 2.973065 12.125770 4.907893 11 6 0 1.006484 12.426890 4.299480 12 6 0 0.044195 10.308587 5.234527 13 6 0 0.064047 9.132850 4.228537 14 6 0 -1.251574 8.307424 4.386446 15 6 0 -1.243552 7.077589 3.477986 16 6 0 -1.419513 7.883125 5.814512 17 6 0 -2.169798 7.365884 8.062210 18 6 0 -0.873574 7.026028 7.791395 19 6 0 2.812871 4.525995 11.325769 20 6 0 0.072003 6.389153 8.713282 21 6 0 -0.186754 6.321710 10.085609 22 6 0 0.705703 5.710451 10.944434 23 6 0 1.886745 5.156838 10.440909 24 6 0 2.159086 5.225065 9.072426 25 6 0 1.257303 5.835984 8.221103 26 6 0 0.181198 9.636754 2.802572 27 6 0 1.215622 9.197564 1.983108 28 6 0 1.303575 9.659250 0.682829 29 6 0 0.394436 10.553034 0.148336 30 6 0 -0.638783 11.002667 0.958326 31 6 0 -0.723224 10.538860 2.255422 32 1 0 4.028640 12.277091 5.059653 33 1 0 0.081401 12.794391 3.887267 34 1 0 1.035044 7.887695 5.321170 35 1 0 -2.084298 8.956785 4.115802 36 1 0 -2.728258 7.215757 8.969669 37 1 0 -1.085768 6.764764 10.490632 38 1 0 0.501011 5.664354 12.004117 39 1 0 3.072649 4.797767 8.685257 40 1 0 1.460765 5.884273 7.161748 41 1 0 1.945477 8.504554 2.369597 42 1 0 0.500676 10.889583 -0.871970 43 1 0 -1.373824 11.707997 0.599937 44 1 0 -0.910509 10.826679 5.195705 45 1 0 0.187963 9.910932 6.236565 46 1 0 -0.383998 6.452767 3.711908 47 1 0 -2.151532 6.493606 3.618082 48 1 0 -1.181212 7.376840 2.433268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829084 0.000000 3 F 8.625004 5.410433 0.000000 4 O 4.656849 4.216297 4.776672 0.000000 5 N 5.378807 3.434943 5.616181 3.003071 0.000000 6 N 6.179249 4.712080 5.779359 3.122541 1.348208 7 N 7.490972 4.551506 5.739487 4.791098 2.185591 8 N 2.551755 5.222770 7.406993 2.813231 4.511609 9 N 9.329702 12.578289 13.263006 9.037317 10.424285 10 C 7.348644 5.181656 5.817917 4.227505 2.074583 11 C 6.311001 3.328009 5.588896 4.112496 1.344605 12 C 3.966652 2.912362 5.886402 2.415821 1.439876 13 C 3.993767 2.859989 4.866710 1.402351 2.492777 14 C 2.842494 3.063291 5.791090 2.435926 3.824628 15 C 3.753244 3.991299 5.470956 2.900249 5.032948 16 C 1.733293 4.198896 7.108840 2.963857 4.295423 17 C 1.713126 6.228004 9.483277 5.008886 5.941150 18 C 2.539031 6.266518 8.776988 4.119178 5.452598 19 C 8.173694 11.466182 12.351977 8.007623 9.417432 20 C 3.976256 7.542339 9.512577 4.796846 6.225619 21 C 4.691148 8.609363 10.869282 6.120298 7.218732 22 C 6.062009 9.830021 11.688134 7.001324 8.158443 23 C 6.750514 10.111393 11.294018 6.797995 8.233709 24 C 6.282121 9.224399 9.995166 5.635784 7.377935 25 C 4.969772 7.914213 9.033631 4.503995 6.329334 26 C 5.198337 2.365994 3.613904 2.345140 2.879576 27 C 6.351738 3.615600 2.342618 2.632899 3.659288 28 C 7.499930 4.069114 1.341349 4.014317 4.607533 29 C 7.729735 3.612056 2.345132 4.923592 4.944964 30 C 6.817931 2.344418 3.600646 4.775942 4.393525 31 C 5.516391 1.357507 4.053282 3.665505 3.359998 32 H 8.261084 6.232193 6.229425 4.908821 3.112520 33 H 6.238707 2.677962 5.791924 4.642686 2.127133 34 H 4.172388 4.758486 5.715111 0.970468 3.405153 35 H 2.838190 2.351689 6.086713 3.346844 4.021721 36 H 2.445658 7.117584 10.556639 6.066780 6.843577 37 H 4.413759 8.606488 11.378532 6.623423 7.436132 38 H 6.758144 10.679589 12.733507 8.021986 9.000601 39 H 7.104841 9.676329 9.854769 5.813062 7.718828 40 H 4.908873 7.316137 8.025710 3.644952 5.824921 41 H 6.506693 4.498666 2.585754 2.238045 3.911988 42 H 8.753599 4.499093 2.583111 5.962552 5.904929 43 H 7.248961 2.555797 4.497688 5.740231 5.050121 44 H 3.702381 2.318731 6.393022 3.345340 2.052953 45 H 3.616397 3.891722 6.706951 2.579132 2.052930 46 H 4.228218 4.803657 5.417880 2.552692 5.201493 47 H 3.541143 4.577944 6.408558 3.896052 5.934569 48 H 4.646236 3.727224 4.683932 3.257791 5.184092 6 7 8 9 10 6 N 0.000000 7 N 2.260892 0.000000 8 N 4.822411 6.672079 0.000000 9 N 9.773377 11.989282 7.608861 0.000000 10 C 1.318526 1.356297 6.124543 10.821489 0.000000 11 C 2.202711 1.316014 5.755357 11.718485 2.080451 12 C 2.434902 3.585358 3.287474 9.919620 3.462243 13 C 3.212625 4.412424 2.960517 9.977617 4.228650 14 C 4.648254 5.820817 2.465672 10.013753 5.718325 15 C 5.700042 6.886225 3.136603 10.290203 6.731168 16 C 4.954245 6.458877 1.300604 8.866873 6.173875 17 C 6.426341 8.089239 2.300858 7.743880 7.684743 18 C 5.701522 7.599852 1.376120 6.844971 7.008466 19 C 8.845034 11.070696 6.467126 1.158867 9.948436 20 C 6.175036 8.263948 2.455389 5.378911 7.470336 21 C 7.143097 9.194728 3.725384 4.819616 8.395256 22 C 7.890882 10.021669 4.864666 3.500805 9.095993 23 C 7.788645 10.009638 5.071725 2.586678 8.964395 24 C 6.908305 9.160102 4.230999 3.503762 8.100965 25 C 6.047872 8.253881 2.852550 4.823023 7.313181 26 C 3.666689 4.168511 4.417994 11.335179 4.292097 27 C 4.046952 4.522005 5.181522 11.559969 4.496372 28 C 5.021869 4.951598 6.523579 12.887427 5.169341 29 C 5.617360 5.085153 7.186251 13.940725 5.637038 30 C 5.345951 4.762610 6.661578 13.763191 5.468627 31 C 4.422222 4.293346 5.338258 12.521770 4.818344 32 H 2.093362 2.143891 6.849348 10.830918 1.077111 33 H 3.225294 2.145101 6.092637 12.481311 3.138543 34 H 3.441179 5.353395 2.001060 8.161749 4.678462 35 H 5.075269 5.883976 3.315424 10.918078 6.020531 36 H 7.312450 8.950475 3.339673 7.700196 8.550517 37 H 7.507402 9.423914 4.067270 5.621162 8.739650 38 H 8.739404 10.821866 5.822287 3.478930 9.910467 39 H 7.118657 9.376215 4.866744 3.484938 8.244879 40 H 5.548807 7.730663 2.497075 5.636260 6.806114 41 H 3.979535 4.870715 4.937482 10.789136 4.540054 42 H 6.530796 5.772604 8.255027 14.950418 6.406846 43 H 6.101666 5.247181 7.413232 14.648381 6.134204 44 H 3.278208 3.907051 3.767489 10.646633 4.105195 45 H 2.596550 4.192450 2.685311 8.939469 3.798378 46 H 5.619704 7.053529 2.930211 9.537920 6.699494 47 H 6.658083 7.845086 3.443725 10.479584 7.723107 48 H 5.901782 6.797170 4.136766 11.234258 6.777472 11 12 13 14 15 11 C 0.000000 12 C 2.507493 0.000000 13 C 3.426940 1.547504 0.000000 14 C 4.698552 2.530397 1.561129 0.000000 15 C 5.861104 3.896547 2.548969 1.529006 0.000000 16 C 5.369040 2.891659 2.505610 1.499202 2.477742 17 C 7.061210 4.642958 4.775906 3.903956 4.685740 18 C 6.700552 4.260877 4.244030 3.657668 4.329554 19 C 10.726412 8.843482 8.896620 8.886682 9.195265 20 C 7.537185 5.240656 5.257458 4.914582 5.441778 21 C 8.495666 6.283433 6.501592 6.128406 6.734157 22 C 9.452853 7.360944 7.564906 7.320000 7.836868 23 C 9.557493 7.552611 7.597661 7.512107 7.872125 24 C 8.716409 6.711515 6.566828 6.564445 6.804965 25 C 7.673466 5.513207 5.313545 5.206445 5.503910 26 C 3.272108 2.526763 1.516911 2.515673 3.005898 27 C 3.979681 3.630198 2.524335 3.557449 3.574422 28 C 4.563799 4.767141 3.792832 4.698191 4.578835 29 C 4.595426 5.104092 4.332911 5.070867 5.084121 30 C 3.987308 4.385669 3.832032 4.403618 4.703262 31 C 3.276389 3.084967 2.547518 3.130451 3.707533 32 H 3.119892 4.447628 5.127865 6.640190 7.571824 33 H 1.077384 2.827669 3.677451 4.707321 5.882588 34 H 4.652844 2.617252 1.920180 2.505694 3.040658 35 H 4.650623 2.758513 2.158494 1.090114 2.155236 36 H 7.931889 5.585999 5.826709 4.937435 5.690520 37 H 8.646823 6.439110 6.792918 6.298283 7.021393 38 H 10.263958 8.222223 8.525318 8.251441 8.816782 39 H 9.039225 7.172741 6.907023 7.035365 7.137426 40 H 7.155751 5.029454 4.594322 4.575013 4.723075 41 H 4.471116 3.882941 2.718491 3.785192 3.665333 42 H 5.418769 6.151035 5.412202 6.114643 6.041171 43 H 4.457499 5.044655 4.676067 5.090825 5.453514 44 H 2.653066 1.086915 2.180420 2.667933 4.137288 45 H 3.279073 1.087603 2.157068 2.840148 4.205571 46 H 6.161885 4.167621 2.765953 2.155793 1.088097 47 H 6.755830 4.689157 3.499580 2.165697 1.088619 48 H 5.811349 4.236014 2.803076 2.164681 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.425409 0.000000 18 C 2.222775 1.367128 0.000000 19 C 7.717340 6.598695 5.686109 0.000000 20 C 3.586005 2.530527 1.466151 4.220048 0.000000 21 C 4.711685 3.019422 2.496238 3.709493 1.398137 22 C 5.962646 4.395017 3.763842 2.447143 2.416661 23 C 6.306150 5.195540 4.258304 1.427813 2.792237 24 C 5.521381 4.933850 3.752537 2.448201 2.416610 25 C 4.140991 3.756443 2.478203 3.711443 1.397559 26 C 3.835267 6.192562 5.728594 10.280586 6.745021 27 C 4.832323 7.195249 6.543433 10.566934 7.381753 28 C 6.074867 8.472256 7.887050 11.912198 8.757767 29 C 6.521072 8.908570 8.512577 12.927066 9.528911 30 C 5.824400 8.126215 7.909464 12.702168 9.051467 31 C 4.494983 6.773414 6.558170 11.442452 7.717279 32 H 7.039824 8.459075 7.685557 10.041006 7.979461 33 H 5.485212 7.208795 7.030520 11.452450 8.019824 34 H 2.503648 4.249306 3.238411 7.107525 3.831383 35 H 2.116673 4.255868 4.324773 9.777412 5.690271 36 H 3.480403 1.076056 2.205488 6.594705 2.930950 37 H 4.819565 2.726481 2.720140 4.572628 2.154180 38 H 6.850005 5.056388 4.635803 2.664716 3.396908 39 H 6.159555 5.870831 4.619178 2.667142 3.396641 40 H 3.755856 4.023306 2.673798 4.583905 2.142620 41 H 4.855592 7.116031 6.287208 9.838411 6.944578 42 H 7.578586 9.968323 9.584858 13.950854 10.597861 43 H 6.467112 8.670239 8.595822 13.570300 9.808510 44 H 3.050659 4.666879 4.602599 9.546720 5.747200 45 H 2.621852 3.920368 3.444855 7.860514 4.307029 46 H 2.745753 4.790406 4.148557 8.479581 5.022521 47 H 2.700170 4.528959 4.396952 9.376845 5.560222 48 H 3.427233 5.715104 5.378405 10.156604 6.479556 21 22 23 24 25 21 C 0.000000 22 C 1.381194 0.000000 23 C 2.404696 1.398172 0.000000 24 C 2.780672 2.419160 1.396986 0.000000 25 C 2.407823 2.781465 2.405197 1.382456 0.000000 26 C 8.010464 9.054329 9.017911 7.917456 6.705545 27 C 8.711356 9.629400 9.397461 8.181033 7.086222 28 C 10.088238 11.011403 10.762525 9.527814 8.452520 29 C 10.816251 11.836520 11.716782 10.542325 9.389604 30 C 10.267570 11.381456 11.422407 10.346370 9.112502 31 C 8.909770 10.042624 10.138062 9.111294 7.850407 32 H 8.859817 9.423021 9.178433 8.326383 7.691745 33 H 8.965877 10.018760 10.224564 9.407303 8.281564 34 H 5.161878 6.039036 5.864700 4.735503 3.559288 35 H 6.795800 8.059343 8.379485 7.516659 6.144851 36 H 2.916142 4.237656 5.263264 5.278214 4.283552 37 H 1.081002 2.127646 3.379901 3.861484 3.391662 38 H 2.141450 1.080256 2.149756 3.396616 3.861687 39 H 3.860971 3.396955 2.148863 1.080315 2.142152 40 H 3.384470 3.861223 3.385782 2.138433 1.079797 41 H 8.297474 9.103399 8.738234 7.465159 6.467996 42 H 11.891449 12.903210 12.758008 11.564086 10.430500 43 H 10.972657 12.136870 12.263512 11.238013 9.974244 44 H 6.688029 7.863575 8.214858 7.471911 6.225711 45 H 5.276179 6.330570 6.569915 5.821064 4.656939 46 H 6.378099 7.351728 7.219083 6.058851 4.838091 47 H 6.761568 7.902692 8.040249 7.066859 5.765451 48 H 7.788490 8.875655 8.857940 7.737322 6.466810 26 27 28 29 30 26 C 0.000000 27 C 1.390843 0.000000 28 C 2.398656 1.382612 0.000000 29 C 2.816027 2.424465 1.382412 0.000000 30 C 2.437074 2.783414 2.377692 1.387731 0.000000 31 C 1.389658 2.373258 2.711950 2.385199 1.380110 32 H 5.183494 5.182826 5.782358 6.348294 6.342703 33 H 3.340239 4.224860 4.646638 4.370501 3.508224 34 H 3.183016 3.590407 4.972397 5.854282 5.615973 35 H 2.705439 3.936474 4.874058 4.942966 4.030483 36 H 7.235968 8.264005 9.534047 9.935016 9.104296 37 H 8.304203 9.142914 10.501429 11.113283 10.441478 38 H 10.027496 10.649642 12.032243 12.824589 12.320967 39 H 8.147531 8.229555 9.529035 10.638371 10.582106 40 H 5.892437 6.152748 7.500104 8.492486 8.311949 41 H 2.140567 1.078112 2.142557 3.396468 3.861432 42 H 3.895370 3.394929 2.139103 1.079619 2.158967 43 H 3.399962 3.862727 3.372343 2.159775 1.079916 44 H 2.887010 4.182730 5.160534 5.220507 4.249728 45 H 3.444928 4.433608 5.670267 6.125476 5.452999 46 H 3.359183 3.616829 4.722792 5.487914 5.324352 47 H 3.998258 4.617604 5.529447 5.916084 5.449252 48 H 2.664537 3.043435 3.801000 4.218031 3.951747 31 32 33 34 35 31 C 0.000000 32 H 5.784927 0.000000 33 H 2.897889 4.150035 0.000000 34 H 4.418031 5.319475 5.200113 0.000000 35 H 2.795799 7.020206 4.412448 3.510863 0.000000 36 H 7.755275 9.303816 8.052710 5.284457 5.196719 37 H 9.066086 9.275692 9.017933 5.699311 6.814725 38 H 10.967982 10.217536 10.811880 7.063301 8.930255 39 H 9.418682 8.366553 9.793583 5.001657 8.048071 40 H 7.106829 7.202840 7.770109 2.753664 5.593352 41 H 3.357589 5.080159 4.917398 3.149792 4.415068 42 H 3.376613 7.039592 5.143386 6.903033 5.941015 43 H 2.128566 7.028481 3.755592 6.533559 4.520536 44 H 2.960267 5.149505 2.562769 3.526832 2.457737 45 H 4.132077 4.662042 3.720872 2.376759 3.251338 46 H 4.351159 7.430380 6.361096 2.581167 3.053565 47 H 4.501221 8.586115 6.690168 3.872759 2.513861 48 H 3.199961 7.619247 5.749623 3.675968 2.478449 36 37 38 39 40 36 H 0.000000 37 H 2.283527 0.000000 38 H 4.694987 2.453448 0.000000 39 H 6.291111 4.941749 4.287088 0.000000 40 H 4.752824 4.282705 4.941461 2.469766 0.000000 41 H 8.189368 8.841183 10.147768 7.409342 5.483204 42 H 10.990035 12.191786 13.895922 11.621783 9.513964 43 H 9.595161 11.060939 13.042084 11.528001 9.219979 44 H 5.530440 6.675786 8.660050 8.024356 5.823713 45 H 4.820598 5.442228 7.169106 6.360972 4.323190 46 H 5.807043 6.822090 8.376489 6.278664 3.953192 47 H 5.430800 6.959980 8.834547 7.472898 5.096817 48 H 6.718916 8.081142 9.867302 7.989638 5.618392 41 42 43 44 45 41 H 0.000000 42 H 4.275929 0.000000 43 H 4.940800 2.519933 0.000000 44 H 4.640669 6.229934 4.702389 0.000000 45 H 4.474394 7.182396 6.118840 1.768791 0.000000 46 H 3.382024 6.440491 6.187210 4.648653 4.319715 47 H 4.731608 6.820513 6.074859 4.775411 4.899776 48 H 3.324452 5.108102 4.707135 4.427835 4.770884 46 47 48 46 H 0.000000 47 H 1.770494 0.000000 48 H 1.767593 1.767883 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393420 0.0703520 0.0656438 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.7055367785 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.6657142322 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65150.chk" B after Tr= -0.000029 -0.000019 0.000026 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= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2388 617. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 2.61D-15 for 1305 831. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54787844 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 -0.000000317 0.000000519 -0.000000569 2 9 0.000000997 0.000001052 0.000000246 3 9 0.000001060 0.000000742 0.000000413 4 8 0.000000135 -0.000000049 0.000000121 5 7 0.000000692 0.000000128 0.000000732 6 7 0.000000784 -0.000000562 0.000000832 7 7 0.000001328 -0.000000242 0.000001208 8 7 -0.000000520 -0.000000024 -0.000000369 9 7 -0.000002127 -0.000002197 -0.000000552 10 6 0.000000957 -0.000000501 0.000001316 11 6 0.000000979 -0.000000009 0.000001024 12 6 0.000000466 -0.000000022 0.000000327 13 6 0.000000296 0.000000570 0.000000097 14 6 0.000000157 0.000000573 -0.000000326 15 6 -0.000000031 0.000000884 -0.000000484 16 6 -0.000000153 0.000000311 -0.000000380 17 6 -0.000000643 0.000000060 -0.000000651 18 6 -0.000000734 -0.000000260 -0.000000537 19 6 -0.000001764 -0.000002161 -0.000000431 20 6 -0.000001026 -0.000000663 -0.000000487 21 6 -0.000001233 -0.000000893 -0.000000641 22 6 -0.000001515 -0.000001304 -0.000000599 23 6 -0.000001675 -0.000001384 -0.000000520 24 6 -0.000001406 -0.000001237 -0.000000561 25 6 -0.000001099 -0.000000889 -0.000000462 26 6 0.000000730 0.000000577 0.000000211 27 6 0.000000726 0.000000532 0.000000287 28 6 0.000000854 0.000000906 0.000000465 29 6 0.000001370 0.000001162 0.000000435 30 6 0.000001312 0.000001226 0.000000428 31 6 0.000000910 0.000001025 0.000000281 32 1 0.000001018 -0.000000814 0.000001414 33 1 0.000001325 0.000000458 0.000000916 34 1 -0.000000145 -0.000000120 -0.000000072 35 1 0.000000284 0.000000902 -0.000000266 36 1 -0.000000825 -0.000000065 -0.000000722 37 1 -0.000001206 -0.000000747 -0.000000617 38 1 -0.000001679 -0.000001518 -0.000000608 39 1 -0.000001397 -0.000001417 -0.000000410 40 1 -0.000000922 -0.000000661 -0.000000431 41 1 0.000000455 0.000000320 0.000000241 42 1 0.000001539 0.000001382 0.000000573 43 1 0.000001508 0.000001523 0.000000469 44 1 0.000000605 0.000000372 0.000000313 45 1 0.000000243 -0.000000127 0.000000281 46 1 -0.000000270 0.000000569 -0.000000592 47 1 -0.000000248 0.000001025 -0.000000838 48 1 0.000000207 0.000001045 -0.000000504 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002197 RMS 0.000000861 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000166 RMS 0.000000032 Search for a local minimum. Step number 183 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 183 DE= -8.41D-11 DEPred=-2.82D-11 R= 2.99D+00 Trust test= 2.99D+00 RLast= 1.65D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 -1 ITU= -1 0 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00173 0.00196 0.00310 0.00371 0.00691 Eigenvalues --- 0.00860 0.01142 0.01376 0.01700 0.01776 Eigenvalues --- 0.01839 0.01878 0.01945 0.02113 0.02127 Eigenvalues --- 0.02183 0.02194 0.02222 0.02231 0.02237 Eigenvalues --- 0.02247 0.02257 0.02267 0.02281 0.02296 Eigenvalues --- 0.02310 0.02319 0.02320 0.02335 0.02404 Eigenvalues --- 0.02503 0.02589 0.02658 0.03770 0.04565 Eigenvalues --- 0.04861 0.05001 0.05392 0.05463 0.05590 Eigenvalues --- 0.05706 0.06019 0.06601 0.06758 0.07133 Eigenvalues --- 0.07617 0.08081 0.08322 0.09526 0.12798 Eigenvalues --- 0.15292 0.15551 0.15887 0.15922 0.15996 Eigenvalues --- 0.16001 0.16001 0.16003 0.16006 0.16021 Eigenvalues --- 0.16031 0.16130 0.16233 0.16700 0.17182 Eigenvalues --- 0.19021 0.19625 0.20968 0.22059 0.22245 Eigenvalues --- 0.22712 0.23006 0.23139 0.23777 0.24111 Eigenvalues --- 0.24488 0.24647 0.24897 0.25001 0.25008 Eigenvalues --- 0.25607 0.25786 0.26023 0.26425 0.27438 Eigenvalues --- 0.29720 0.29863 0.30634 0.30965 0.32535 Eigenvalues --- 0.33769 0.34294 0.34803 0.34988 0.35047 Eigenvalues --- 0.35136 0.35329 0.35526 0.35894 0.35955 Eigenvalues --- 0.35992 0.36022 0.36034 0.36084 0.36179 Eigenvalues --- 0.36504 0.36575 0.36637 0.37341 0.38356 Eigenvalues --- 0.39233 0.41306 0.41933 0.42929 0.43212 Eigenvalues --- 0.43499 0.44250 0.46140 0.46472 0.47200 Eigenvalues --- 0.47266 0.47540 0.48007 0.48353 0.48635 Eigenvalues --- 0.48856 0.50051 0.51082 0.52332 0.52822 Eigenvalues --- 0.53079 0.53695 0.54955 0.56202 0.60955 Eigenvalues --- 0.64658 0.68365 1.29424 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 183 182 181 180 179 178 177 176 175 174 RFO step: Lambda=-1.92838937D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72891029D-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 3.27545 0.00000 0.00000 0.00000 0.00000 3.27545 R2 3.23734 0.00000 0.00000 0.00000 0.00000 3.23734 R3 2.56532 -0.00000 0.00000 -0.00000 -0.00000 2.56532 R4 2.53478 0.00000 0.00000 0.00000 0.00000 2.53478 R5 2.65006 0.00000 0.00000 0.00000 0.00000 2.65006 R6 1.83392 -0.00000 0.00000 -0.00000 -0.00000 1.83392 R7 2.54774 0.00000 0.00000 0.00000 0.00000 2.54775 R8 2.54093 -0.00000 0.00000 -0.00000 -0.00000 2.54093 R9 2.72097 0.00000 0.00000 0.00000 0.00000 2.72097 R10 2.49165 -0.00000 0.00000 -0.00000 -0.00000 2.49165 R11 2.56303 0.00000 0.00000 -0.00000 -0.00000 2.56303 R12 2.48691 0.00000 0.00000 0.00000 0.00000 2.48691 R13 2.45779 -0.00000 0.00000 0.00000 0.00000 2.45779 R14 2.60049 -0.00000 0.00000 -0.00000 -0.00000 2.60049 R15 2.18994 -0.00000 0.00000 -0.00000 -0.00000 2.18994 R16 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R17 2.03596 -0.00000 0.00000 -0.00000 -0.00000 2.03596 R18 2.92436 -0.00000 0.00000 -0.00000 -0.00000 2.92436 R19 2.05397 0.00000 0.00000 0.00000 0.00000 2.05397 R20 2.05527 -0.00000 0.00000 0.00000 0.00000 2.05527 R21 2.95011 0.00000 0.00000 0.00000 0.00000 2.95011 R22 2.86655 -0.00000 0.00000 -0.00000 -0.00000 2.86655 R23 2.88940 -0.00000 0.00000 -0.00000 -0.00000 2.88940 R24 2.83308 0.00000 0.00000 -0.00000 -0.00000 2.83308 R25 2.06002 0.00000 0.00000 0.00000 0.00000 2.06002 R26 2.05621 -0.00000 0.00000 -0.00000 -0.00000 2.05621 R27 2.05719 0.00000 0.00000 0.00000 0.00000 2.05719 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58350 -0.00000 0.00000 -0.00000 -0.00000 2.58350 R30 2.03345 0.00000 0.00000 0.00000 0.00000 2.03345 R31 2.77062 -0.00000 0.00000 -0.00000 -0.00000 2.77062 R32 2.69817 0.00000 0.00000 0.00000 0.00000 2.69818 R33 2.64210 -0.00000 0.00000 -0.00000 -0.00000 2.64210 R34 2.64100 -0.00000 0.00000 -0.00000 -0.00000 2.64100 R35 2.61008 0.00000 0.00000 0.00000 0.00000 2.61008 R36 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 R37 2.64216 -0.00000 0.00000 -0.00000 -0.00000 2.64216 R38 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R39 2.63992 0.00000 0.00000 0.00000 0.00000 2.63992 R40 2.61246 -0.00000 0.00000 -0.00000 -0.00000 2.61246 R41 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R42 2.04052 0.00000 0.00000 0.00000 0.00000 2.04052 R43 2.62831 -0.00000 0.00000 -0.00000 -0.00000 2.62831 R44 2.62607 0.00000 0.00000 0.00000 0.00000 2.62607 R45 2.61276 -0.00000 0.00000 -0.00000 -0.00000 2.61276 R46 2.03734 -0.00000 0.00000 -0.00000 -0.00000 2.03734 R47 2.61238 -0.00000 0.00000 -0.00000 -0.00000 2.61238 R48 2.62243 0.00000 0.00000 0.00000 0.00000 2.62243 R49 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60803 -0.00000 0.00000 -0.00000 -0.00000 2.60803 R51 2.04074 0.00000 0.00000 0.00000 0.00000 2.04075 A1 1.56128 -0.00000 0.00000 -0.00000 -0.00000 1.56128 A2 1.86094 -0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000245 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-1.359335D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901147 8.086288 6.690735 2 9 0 -1.728373 11.014377 3.034126 3 9 0 2.309239 9.219950 -0.088453 4 8 0 1.183026 8.321563 4.465792 5 7 0 1.082098 11.276537 4.991514 6 7 0 2.353295 11.065672 5.388074 7 7 0 2.189105 12.999842 4.228910 8 7 0 -0.473190 7.322535 6.508627 9 7 0 3.562754 4.012987 12.045125 10 6 0 2.973040 12.125795 4.907902 11 6 0 1.006460 12.426898 4.299481 12 6 0 0.044184 10.308589 5.234527 13 6 0 0.064050 9.132852 4.228538 14 6 0 -1.251566 8.307415 4.386442 15 6 0 -1.243528 7.077577 3.477986 16 6 0 -1.419507 7.883120 5.814509 17 6 0 -2.169786 7.365903 8.062214 18 6 0 -0.873567 7.026031 7.791394 19 6 0 2.812858 4.525967 11.325764 20 6 0 0.072006 6.389151 8.713280 21 6 0 -0.186720 6.321768 10.085616 22 6 0 0.705732 5.710501 10.944440 23 6 0 1.886738 5.156820 10.440905 24 6 0 2.159049 5.224988 9.072413 25 6 0 1.257271 5.835916 8.221091 26 6 0 0.181201 9.636756 2.802573 27 6 0 1.215633 9.197576 1.983112 28 6 0 1.303586 9.659263 0.682834 29 6 0 0.394442 10.553038 0.148338 30 6 0 -0.638785 11.002662 0.958323 31 6 0 -0.723227 10.538854 2.255419 32 1 0 4.028614 12.277125 5.059666 33 1 0 0.081375 12.794391 3.887263 34 1 0 1.035051 7.887701 5.321172 35 1 0 -2.084294 8.956768 4.115791 36 1 0 -2.728242 7.215782 8.969676 37 1 0 -1.085703 6.764879 10.490644 38 1 0 0.501065 5.664451 12.004130 39 1 0 3.072584 4.797638 8.685237 40 1 0 1.460709 5.884161 7.161729 41 1 0 1.945493 8.504573 2.369604 42 1 0 0.500683 10.889588 -0.871968 43 1 0 -1.373831 11.707986 0.599932 44 1 0 -0.910525 10.826672 5.195702 45 1 0 0.187952 9.910935 6.236566 46 1 0 -0.383975 6.452758 3.711922 47 1 0 -2.151508 6.493592 3.618073 48 1 0 -1.181175 7.376824 2.433268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829067 0.000000 3 F 8.625004 5.410432 0.000000 4 O 4.656844 4.216297 4.776673 0.000000 5 N 5.378780 3.434943 5.616181 3.003072 0.000000 6 N 6.179224 4.712082 5.779358 3.122542 1.348209 7 N 7.490944 4.551506 5.739481 4.791096 2.185591 8 N 2.551755 5.222771 7.406994 2.813234 4.511617 9 N 9.329699 12.578298 13.263012 9.037324 10.424310 10 C 7.348618 5.181657 5.817914 4.227504 2.074583 11 C 6.310972 3.328009 5.588892 4.112494 1.344604 12 C 3.966627 2.912362 5.886402 2.415820 1.439876 13 C 3.993758 2.859988 4.866710 1.402351 2.492777 14 C 2.842495 3.063290 5.791091 2.435926 3.824628 15 C 3.753259 3.991301 5.470960 2.900246 5.032948 16 C 1.733293 4.198892 7.108841 2.963857 4.295419 17 C 1.713126 6.227992 9.483277 5.008881 5.941129 18 C 2.539030 6.266514 8.776988 4.119176 5.452592 19 C 8.173692 11.466190 12.351982 8.007629 9.417455 20 C 3.976255 7.542338 9.512578 4.796846 6.225622 21 C 4.691147 8.609343 10.869266 6.120279 7.218692 22 C 6.062008 9.830007 11.688122 7.001310 8.158415 23 C 6.750511 10.111399 11.294022 6.797999 8.233726 24 C 6.282118 9.224423 9.995186 5.635810 7.377995 25 C 4.969769 7.914237 9.033651 4.504024 6.329393 26 C 5.198329 2.365994 3.613904 2.345141 2.879576 27 C 6.351735 3.615600 2.342618 2.632899 3.659288 28 C 7.499926 4.069113 1.341349 4.014318 4.607533 29 C 7.729729 3.612056 2.345132 4.923592 4.944965 30 C 6.817922 2.344418 3.600646 4.775942 4.393526 31 C 5.516379 1.357507 4.053282 3.665506 3.359998 32 H 8.261058 6.232194 6.229422 4.908821 3.112520 33 H 6.238679 2.677962 5.791919 4.642685 2.127134 34 H 4.172384 4.758486 5.715110 0.970468 3.405157 35 H 2.838189 2.351687 6.086712 3.346844 4.021723 36 H 2.445660 7.117571 10.556638 6.066774 6.843551 37 H 4.413759 8.606446 11.378502 6.623386 7.436051 38 H 6.758144 10.679563 12.733485 8.021961 9.000550 39 H 7.104838 9.676368 9.854805 5.813106 7.718923 40 H 4.908868 7.316179 8.025748 3.645013 5.825024 41 H 6.506692 4.498666 2.585754 2.238046 3.911987 42 H 8.753594 4.499093 2.583111 5.962552 5.904930 43 H 7.248949 2.555797 4.497688 5.740231 5.050121 44 H 3.702351 2.318732 6.393022 3.345339 2.052953 45 H 3.616370 3.891723 6.706950 2.579131 2.052930 46 H 4.228226 4.803663 5.417897 2.552694 5.201497 47 H 3.541171 4.577941 6.408559 3.896053 5.934569 48 H 4.646253 3.727231 4.683928 3.257781 5.184090 6 7 8 9 10 6 N 0.000000 7 N 2.260892 0.000000 8 N 4.822420 6.672086 0.000000 9 N 9.773407 11.989315 7.608860 0.000000 10 C 1.318526 1.356297 6.124552 10.821523 0.000000 11 C 2.202711 1.316015 5.755364 11.718512 2.080451 12 C 2.434902 3.585358 3.287480 9.919637 3.462243 13 C 3.212625 4.412422 2.960521 9.977624 4.228649 14 C 4.648254 5.820816 2.465670 10.013751 5.718325 15 C 5.700042 6.886224 3.136593 10.290186 6.731167 16 C 4.954243 6.458873 1.300604 8.866873 6.173872 17 C 6.426319 8.089216 2.300859 7.743877 7.684720 18 C 5.701516 7.599847 1.376120 6.844970 7.008460 19 C 8.845061 11.070725 6.467126 1.158867 9.948467 20 C 6.175040 8.263952 2.455389 5.378910 7.470340 21 C 7.143052 9.194684 3.725379 4.819616 8.395209 22 C 7.890850 10.021638 4.864663 3.500805 9.095959 23 C 7.788666 10.009660 5.071725 2.586678 8.964418 24 C 6.908377 9.160173 4.231002 3.503762 8.101042 25 C 6.047942 8.253948 2.852554 4.823023 7.313253 26 C 3.666689 4.168508 4.417996 11.335186 4.292096 27 C 4.046952 4.521999 5.181524 11.559976 4.496369 28 C 5.021869 4.951593 6.523581 12.887433 5.169338 29 C 5.617361 5.085149 7.186252 13.940732 5.637037 30 C 5.345952 4.762607 6.661579 13.763199 5.468627 31 C 4.422223 4.293344 5.338259 12.521778 4.818344 32 H 2.093362 2.143891 6.849357 10.830957 1.077111 33 H 3.225295 2.145101 6.092643 12.481337 3.138543 34 H 3.441183 5.353397 2.001063 8.161754 4.678465 35 H 5.075271 5.883976 3.315425 10.918080 6.020532 36 H 7.312424 8.950447 3.339673 7.700189 8.550489 37 H 7.507313 9.423823 4.067260 5.621164 8.739556 38 H 8.739345 10.821806 5.822282 3.478930 9.910403 39 H 7.118772 9.376329 4.866750 3.484937 8.245002 40 H 5.548930 7.730777 2.497084 5.636261 6.806239 41 H 3.979534 4.870709 4.937484 10.789141 4.540050 42 H 6.530797 5.772599 8.255028 14.950425 6.406844 43 H 6.101667 5.247179 7.413233 14.648390 6.134204 44 H 3.278208 3.907052 3.767494 10.646648 4.105195 45 H 2.596549 4.192450 2.685319 8.939487 3.798378 46 H 5.619707 7.053533 2.930193 9.537894 6.699498 47 H 6.658083 7.845083 3.443720 10.479571 7.723106 48 H 5.901776 6.797165 4.136756 11.234236 6.777466 11 12 13 14 15 11 C 0.000000 12 C 2.507492 0.000000 13 C 3.426939 1.547503 0.000000 14 C 4.698551 2.530397 1.561129 0.000000 15 C 5.861104 3.896547 2.548969 1.529006 0.000000 16 C 5.369035 2.891655 2.505609 1.499202 2.477742 17 C 7.061188 4.642939 4.775899 3.903956 4.685748 18 C 6.700547 4.260871 4.244027 3.657667 4.329551 19 C 10.726437 8.843498 8.896627 8.886680 9.195249 20 C 7.537188 5.240657 5.257458 4.914581 5.441770 21 C 8.495625 6.283401 6.501573 6.128399 6.734157 22 C 9.452825 7.360922 7.564892 7.319994 7.836864 23 C 9.557511 7.552623 7.597667 7.512105 7.872110 24 C 8.716470 6.711559 6.566853 6.564448 6.804941 25 C 7.673525 5.513253 5.313572 5.206449 5.503886 26 C 3.272106 2.526763 1.516911 2.515673 3.005900 27 C 3.979678 3.630198 2.524335 3.557450 3.574425 28 C 4.563795 4.767140 3.792832 4.698192 4.578839 29 C 4.595423 5.104092 4.332911 5.070867 5.084126 30 C 3.987307 4.385670 3.832032 4.403618 4.703266 31 C 3.276388 3.084968 2.547517 3.130451 3.707536 32 H 3.119893 4.447628 5.127865 6.640190 7.571822 33 H 1.077384 2.827670 3.677450 4.707320 5.882588 34 H 4.652846 2.617255 1.920181 2.505692 3.040651 35 H 4.650624 2.758515 2.158494 1.090114 2.155236 36 H 7.931863 5.585977 5.826701 4.937436 5.690531 37 H 8.646739 6.439044 6.792879 6.298270 7.021400 38 H 10.263904 8.222183 8.525294 8.251433 8.816783 39 H 9.039322 7.172810 6.907064 7.035372 7.137396 40 H 7.155852 5.029535 4.594373 4.575021 4.723039 41 H 4.471112 3.882941 2.718491 3.785193 3.665335 42 H 5.418766 6.151035 5.412202 6.114644 6.041176 43 H 4.457497 5.044655 4.676066 5.090824 5.453518 44 H 2.653067 1.086915 2.180419 2.667933 4.137288 45 H 3.279074 1.087603 2.157068 2.840149 4.205569 46 H 6.161889 4.167622 2.765958 2.155793 1.088097 47 H 6.755827 4.689157 3.499580 2.165697 1.088619 48 H 5.811346 4.236012 2.803072 2.164681 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.425409 0.000000 18 C 2.222774 1.367128 0.000000 19 C 7.717339 6.598692 5.686108 0.000000 20 C 3.586004 2.530526 1.466151 4.220048 0.000000 21 C 4.711681 3.019424 2.496237 3.709493 1.398137 22 C 5.962642 4.395018 3.763842 2.447143 2.416661 23 C 6.306149 5.195537 4.258303 1.427813 2.792236 24 C 5.521383 4.933845 3.752536 2.448201 2.416609 25 C 4.140993 3.756437 2.478202 3.711443 1.397559 26 C 3.835266 6.192556 5.728591 10.280592 6.745022 27 C 4.832324 7.195246 6.543432 10.566939 7.381753 28 C 6.074867 8.472253 7.887049 11.912204 8.757767 29 C 6.521071 8.908566 8.512575 12.927072 9.528911 30 C 5.824398 8.126207 7.909461 12.702175 9.051467 31 C 4.494981 6.773406 6.558167 11.442460 7.717279 32 H 7.039822 8.459052 7.685552 10.041041 7.979466 33 H 5.485208 7.208774 7.030514 11.452473 8.019827 34 H 2.503648 4.249301 3.238409 7.107530 3.831384 35 H 2.116673 4.255869 4.324773 9.777414 5.690272 36 H 3.480404 1.076056 2.205487 6.594699 2.930947 37 H 4.819557 2.726488 2.720138 4.572629 2.154179 38 H 6.850000 5.056391 4.635802 2.664717 3.396907 39 H 6.159559 5.870825 4.619178 2.667142 3.396641 40 H 3.755860 4.023298 2.673797 4.583905 2.142620 41 H 4.855594 7.116031 6.287208 9.838416 6.944579 42 H 7.578585 9.968319 9.584857 13.950860 10.597862 43 H 6.467109 8.670230 8.595818 13.570307 9.808510 44 H 3.050653 4.666857 4.602592 9.546734 5.747200 45 H 2.621848 3.920345 3.444849 7.860531 4.307031 46 H 2.745748 4.790407 4.148546 8.479556 5.022504 47 H 2.700175 4.528979 4.396957 9.376833 5.560221 48 H 3.427233 5.715112 5.378401 10.156583 6.479546 21 22 23 24 25 21 C 0.000000 22 C 1.381194 0.000000 23 C 2.404696 1.398172 0.000000 24 C 2.780672 2.419160 1.396987 0.000000 25 C 2.407824 2.781466 2.405197 1.382456 0.000000 26 C 8.010445 9.054315 9.017916 7.917479 6.705569 27 C 8.711339 9.629386 9.397465 8.181056 7.086246 28 C 10.088221 11.011390 10.762529 9.527836 8.452542 29 C 10.816233 11.836507 11.716786 10.542347 9.389626 30 C 10.267551 11.381442 11.422412 10.346393 9.112524 31 C 8.909750 10.042610 10.138067 9.111317 7.850430 32 H 8.859768 9.422986 9.178460 8.326467 7.691823 33 H 8.965841 10.018736 10.224581 9.407358 8.281617 34 H 5.161860 6.039022 5.864704 4.735528 3.559317 35 H 6.795795 8.059339 8.379485 7.516665 6.144857 36 H 2.916148 4.237657 5.263258 5.278203 4.283541 37 H 1.081002 2.127648 3.379902 3.861484 3.391662 38 H 2.141451 1.080256 2.149756 3.396617 3.861688 39 H 3.860971 3.396955 2.148863 1.080315 2.142152 40 H 3.384470 3.861224 3.385782 2.138434 1.079798 41 H 8.297458 9.103387 8.738238 7.465181 6.468020 42 H 11.891432 12.903197 12.758013 11.564108 10.430521 43 H 10.972638 12.136855 12.263517 11.238035 9.974266 44 H 6.687998 7.863554 8.214868 7.471950 6.225750 45 H 5.276143 6.330546 6.569928 5.821112 4.656991 46 H 6.378091 7.351716 7.219059 6.058816 4.838057 47 H 6.761585 7.902702 8.040238 7.066830 5.765422 48 H 7.788486 8.875647 8.857921 7.737296 6.466786 26 27 28 29 30 26 C 0.000000 27 C 1.390842 0.000000 28 C 2.398655 1.382612 0.000000 29 C 2.816027 2.424465 1.382412 0.000000 30 C 2.437074 2.783414 2.377692 1.387731 0.000000 31 C 1.389658 2.373258 2.711950 2.385199 1.380110 32 H 5.183493 5.182824 5.782356 6.348293 6.342703 33 H 3.340236 4.224856 4.646633 4.370497 3.508221 34 H 3.183017 3.590407 4.972396 5.854282 5.615973 35 H 2.705438 3.936473 4.874056 4.942964 4.030481 36 H 7.235962 8.264002 9.534044 9.935011 9.104288 37 H 8.304165 9.142880 10.501395 11.113248 10.441440 38 H 10.027471 10.649619 12.032220 12.824565 12.320942 39 H 8.147571 8.229593 9.529073 10.638409 10.582145 40 H 5.892483 6.152793 7.500145 8.492526 8.311990 41 H 2.140567 1.078112 2.142557 3.396468 3.861432 42 H 3.895370 3.394929 2.139103 1.079619 2.158967 43 H 3.399962 3.862728 3.372343 2.159775 1.079916 44 H 2.887011 4.182730 5.160534 5.220508 4.249729 45 H 3.444928 4.433607 5.670266 6.125476 5.453000 46 H 3.359194 3.616843 4.722807 5.487929 5.324365 47 H 3.998257 4.617604 5.529446 5.916082 5.449249 48 H 2.664535 3.043430 3.800997 4.218034 3.951753 31 32 33 34 35 31 C 0.000000 32 H 5.784927 0.000000 33 H 2.897887 4.150035 0.000000 34 H 4.418031 5.319478 5.200115 0.000000 35 H 2.795798 7.020207 4.412448 3.510863 0.000000 36 H 7.755266 9.303789 8.052686 5.284452 5.196721 37 H 9.066047 9.275593 9.017856 5.699278 6.814713 38 H 10.967957 10.217468 10.811832 7.063279 8.930248 39 H 9.418722 8.366690 9.793669 5.001697 8.048081 40 H 7.106872 7.202972 7.770198 2.753727 5.593362 41 H 3.357589 5.080155 4.917394 3.149792 4.415068 42 H 3.376613 7.039591 5.143382 6.903033 5.941013 43 H 2.128565 7.028482 3.755589 6.533559 4.520533 44 H 2.960268 5.149506 2.562771 3.526834 2.457739 45 H 4.132077 4.662042 3.720874 2.376762 3.251341 46 H 4.351169 7.430384 6.361101 2.581159 3.053565 47 H 4.501218 8.586114 6.690165 3.872757 2.513858 48 H 3.199966 7.619240 5.749623 3.675955 2.478453 36 37 38 39 40 36 H 0.000000 37 H 2.283547 0.000000 38 H 4.694994 2.453450 0.000000 39 H 6.291098 4.941749 4.287088 0.000000 40 H 4.752810 4.282704 4.941461 2.469768 0.000000 41 H 8.189367 8.841152 10.147746 7.409381 5.483250 42 H 10.990031 12.191751 13.895898 11.621821 9.514002 43 H 9.595152 11.060900 13.042059 11.528039 9.220018 44 H 5.530416 6.675722 8.660012 8.024417 5.823781 45 H 4.820573 5.442154 7.169063 6.361046 4.323279 46 H 5.807045 6.822090 8.376482 6.278622 3.953142 47 H 5.430823 6.960012 8.834567 7.472855 5.096765 48 H 6.718928 8.081145 9.867298 7.989606 5.618357 41 42 43 44 45 41 H 0.000000 42 H 4.275929 0.000000 43 H 4.940800 2.519933 0.000000 44 H 4.640669 6.229935 4.702390 0.000000 45 H 4.474393 7.182396 6.118840 1.768791 0.000000 46 H 3.382038 6.440507 6.187222 4.648654 4.319712 47 H 4.731610 6.820511 6.074855 4.775410 4.899777 48 H 3.324443 5.108105 4.707143 4.427838 4.770880 46 47 48 46 H 0.000000 47 H 1.770494 0.000000 48 H 1.767592 1.767883 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393425 0.0703518 0.0656439 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.7056596536 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.6658371020 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65150.chk" B after Tr= 0.000020 0.000013 -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= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2243 264. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2796 1515. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54787844 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 -0.000000326 0.000000536 -0.000000597 2 9 0.000000974 0.000001059 0.000000252 3 9 0.000000955 0.000000782 0.000000497 4 8 0.000000075 0.000000042 0.000000093 5 7 0.000000892 -0.000000266 0.000000794 6 7 0.000000475 -0.000000391 0.000000861 7 7 0.000001364 -0.000000120 0.000001362 8 7 -0.000000458 -0.000000015 -0.000000413 9 7 -0.000002083 -0.000002339 -0.000000507 10 6 0.000000967 -0.000000563 0.000001138 11 6 0.000001170 0.000000117 0.000000953 12 6 0.000000520 0.000000263 0.000000375 13 6 0.000000366 0.000000141 0.000000104 14 6 0.000000057 0.000000690 -0.000000276 15 6 -0.000000081 0.000000819 -0.000000594 16 6 -0.000000150 0.000000330 -0.000000391 17 6 -0.000000766 0.000000022 -0.000000607 18 6 -0.000000641 -0.000000199 -0.000000611 19 6 -0.000002096 -0.000001688 -0.000000731 20 6 -0.000000986 -0.000000697 -0.000000507 21 6 -0.000001272 -0.000000934 -0.000000522 22 6 -0.000001433 -0.000001411 -0.000000591 23 6 -0.000001443 -0.000001635 -0.000000476 24 6 -0.000001338 -0.000001274 -0.000000292 25 6 -0.000001051 -0.000000816 -0.000000490 26 6 0.000000638 0.000000678 0.000000250 27 6 0.000000687 0.000000575 0.000000273 28 6 0.000001123 0.000000784 0.000000336 29 6 0.000001261 0.000001195 0.000000488 30 6 0.000001284 0.000001278 0.000000392 31 6 0.000001002 0.000000978 0.000000305 32 1 0.000000960 -0.000000827 0.000001392 33 1 0.000001242 0.000000414 0.000000912 34 1 -0.000000130 -0.000000136 -0.000000049 35 1 0.000000326 0.000000901 -0.000000272 36 1 -0.000000871 -0.000000024 -0.000000767 37 1 -0.000001198 -0.000000818 -0.000000611 38 1 -0.000001722 -0.000001525 -0.000000637 39 1 -0.000001428 -0.000001364 -0.000000436 40 1 -0.000000902 -0.000000645 -0.000000399 41 1 0.000000459 0.000000286 0.000000240 42 1 0.000001541 0.000001388 0.000000549 43 1 0.000001528 0.000001517 0.000000457 44 1 0.000000585 0.000000370 0.000000339 45 1 0.000000209 -0.000000149 0.000000296 46 1 -0.000000234 0.000000573 -0.000000567 47 1 -0.000000203 0.000001037 -0.000000832 48 1 0.000000155 0.000001063 -0.000000483 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002339 RMS 0.000000861 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 0.000000048 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= 5.50D-11 DEPred=-1.36D-11 R=-4.05D+00 Trust test=-4.05D+00 RLast= 1.14D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 ITU= -1 -1 0 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00173 0.00196 0.00310 0.00371 0.00691 Eigenvalues --- 0.00860 0.01142 0.01376 0.01700 0.01776 Eigenvalues --- 0.01839 0.01878 0.01945 0.02113 0.02127 Eigenvalues --- 0.02183 0.02194 0.02222 0.02231 0.02237 Eigenvalues --- 0.02247 0.02257 0.02267 0.02281 0.02296 Eigenvalues --- 0.02310 0.02319 0.02320 0.02335 0.02404 Eigenvalues --- 0.02503 0.02589 0.02658 0.03770 0.04565 Eigenvalues --- 0.04861 0.05001 0.05392 0.05463 0.05590 Eigenvalues --- 0.05706 0.06019 0.06601 0.06758 0.07133 Eigenvalues --- 0.07617 0.08081 0.08322 0.09526 0.12798 Eigenvalues --- 0.15292 0.15551 0.15887 0.15922 0.15996 Eigenvalues --- 0.16001 0.16001 0.16003 0.16006 0.16021 Eigenvalues --- 0.16031 0.16130 0.16233 0.16700 0.17182 Eigenvalues --- 0.19021 0.19625 0.20968 0.22059 0.22245 Eigenvalues --- 0.22712 0.23006 0.23139 0.23777 0.24111 Eigenvalues --- 0.24488 0.24647 0.24897 0.25001 0.25008 Eigenvalues --- 0.25607 0.25786 0.26023 0.26425 0.27438 Eigenvalues --- 0.29720 0.29863 0.30634 0.30965 0.32535 Eigenvalues --- 0.33769 0.34294 0.34803 0.34988 0.35047 Eigenvalues --- 0.35136 0.35329 0.35526 0.35894 0.35955 Eigenvalues --- 0.35992 0.36022 0.36034 0.36084 0.36179 Eigenvalues --- 0.36504 0.36575 0.36637 0.37341 0.38356 Eigenvalues --- 0.39233 0.41306 0.41933 0.42929 0.43212 Eigenvalues --- 0.43499 0.44250 0.46140 0.46472 0.47200 Eigenvalues --- 0.47266 0.47540 0.48007 0.48353 0.48635 Eigenvalues --- 0.48856 0.50051 0.51082 0.52332 0.52822 Eigenvalues --- 0.53079 0.53695 0.54955 0.56202 0.60955 Eigenvalues --- 0.64658 0.68365 1.29424 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 184 183 182 181 180 179 178 177 176 175 RFO step: Lambda=-5.38003321D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.35951 0.64049 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002543 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27545 0.00000 -0.00000 0.00000 0.00000 3.27545 R2 3.23734 0.00000 -0.00000 0.00000 -0.00000 3.23734 R3 2.56532 0.00000 0.00000 -0.00000 0.00000 2.56532 R4 2.53478 -0.00000 -0.00000 0.00000 -0.00000 2.53478 R5 2.65006 -0.00000 -0.00000 0.00000 -0.00000 2.65006 R6 1.83392 -0.00000 0.00000 -0.00000 -0.00000 1.83392 R7 2.54775 -0.00000 -0.00000 0.00000 -0.00000 2.54774 R8 2.54093 0.00000 0.00000 -0.00000 0.00000 2.54093 R9 2.72097 -0.00000 -0.00000 0.00000 -0.00000 2.72097 R10 2.49165 -0.00000 0.00000 -0.00000 0.00000 2.49165 R11 2.56303 -0.00000 0.00000 -0.00000 0.00000 2.56303 R12 2.48691 0.00000 -0.00000 0.00000 -0.00000 2.48691 R13 2.45779 -0.00000 -0.00000 -0.00000 -0.00000 2.45779 R14 2.60049 0.00000 0.00000 -0.00000 0.00000 2.60049 R15 2.18994 0.00000 0.00000 -0.00000 0.00000 2.18994 R16 2.03545 -0.00000 -0.00000 0.00000 -0.00000 2.03545 R17 2.03596 0.00000 0.00000 0.00000 0.00000 2.03596 R18 2.92436 0.00000 0.00000 -0.00000 0.00000 2.92436 R19 2.05397 0.00000 -0.00000 0.00000 -0.00000 2.05397 R20 2.05527 0.00000 -0.00000 -0.00000 -0.00000 2.05527 R21 2.95011 -0.00000 -0.00000 0.00000 -0.00000 2.95011 R22 2.86655 0.00000 0.00000 -0.00000 0.00000 2.86655 R23 2.88940 0.00000 0.00000 -0.00000 0.00000 2.88940 R24 2.83308 -0.00000 0.00000 0.00000 0.00000 2.83308 R25 2.06002 -0.00000 -0.00000 0.00000 0.00000 2.06002 R26 2.05621 0.00000 0.00000 -0.00000 0.00000 2.05621 R27 2.05719 -0.00000 -0.00000 0.00000 -0.00000 2.05719 R28 2.05700 -0.00000 -0.00000 0.00000 -0.00000 2.05700 R29 2.58350 0.00000 0.00000 -0.00000 0.00000 2.58350 R30 2.03345 0.00000 -0.00000 0.00000 -0.00000 2.03345 R31 2.77062 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00048 D98 -3.13370 -0.00000 0.00000 -0.00000 0.00000 -3.13370 D99 3.13956 0.00000 0.00000 0.00000 0.00000 3.13957 D100 0.00539 -0.00000 0.00000 -0.00000 0.00000 0.00539 D101 3.13400 -0.00000 -0.00000 -0.00000 -0.00000 3.13400 D102 -0.01415 0.00000 0.00000 -0.00000 0.00000 -0.01415 D103 -0.00351 -0.00000 0.00000 -0.00000 0.00000 -0.00351 D104 3.13152 0.00000 0.00000 -0.00000 0.00000 3.13152 D105 0.03077 0.00000 -0.00000 0.00000 -0.00000 0.03077 D106 -3.13430 0.00000 0.00000 0.00000 0.00000 -3.13430 D107 -3.11498 -0.00000 -0.00000 0.00000 -0.00000 -3.11498 D108 0.00313 -0.00000 -0.00000 0.00000 -0.00000 0.00313 D109 -3.14026 0.00000 0.00000 0.00000 0.00000 -3.14026 D110 -0.00066 0.00000 -0.00000 0.00000 -0.00000 -0.00066 D111 0.00795 -0.00000 -0.00000 0.00000 -0.00000 0.00795 D112 -3.13564 -0.00000 -0.00000 0.00000 -0.00000 -3.13564 D113 -3.13826 -0.00000 -0.00000 -0.00000 -0.00000 -3.13826 D114 -0.00363 -0.00000 -0.00000 0.00000 -0.00000 -0.00363 D115 0.00533 0.00000 0.00000 -0.00000 0.00000 0.00534 D116 3.13996 0.00000 0.00000 -0.00000 0.00000 3.13996 D117 -0.00564 -0.00000 -0.00000 0.00000 -0.00000 -0.00564 D118 3.13151 -0.00000 0.00000 0.00000 0.00000 3.13151 D119 -3.14016 -0.00000 -0.00000 -0.00000 -0.00000 -3.14016 D120 -0.00302 -0.00000 0.00000 -0.00000 0.00000 -0.00302 D121 3.11986 0.00000 0.00000 -0.00000 0.00000 3.11986 D122 0.00151 0.00000 0.00000 -0.00000 0.00000 0.00151 D123 -0.01739 0.00000 0.00000 -0.00000 0.00000 -0.01739 D124 -3.13574 0.00000 -0.00000 0.00000 -0.00000 -3.13574 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000160 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-2.550580D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901155 8.086276 6.690733 2 9 0 -1.728367 11.014387 3.034131 3 9 0 2.309226 9.219936 -0.088459 4 8 0 1.183021 8.321556 4.465789 5 7 0 1.082110 11.276530 4.991511 6 7 0 2.353307 11.065658 5.388069 7 7 0 2.189124 12.999830 4.228908 8 7 0 -0.473192 7.322542 6.508631 9 7 0 3.562765 4.013009 12.045128 10 6 0 2.973057 12.125778 4.907896 11 6 0 1.006476 12.426892 4.299480 12 6 0 0.044191 10.308588 5.234527 13 6 0 0.064048 9.132851 4.228537 14 6 0 -1.251571 8.307421 4.386445 15 6 0 -1.243544 7.077584 3.477986 16 6 0 -1.419511 7.883123 5.814511 17 6 0 -2.169794 7.365890 8.062211 18 6 0 -0.873572 7.026028 7.791395 19 6 0 2.812866 4.525985 11.325768 20 6 0 0.072004 6.389153 8.713281 21 6 0 -0.186742 6.321730 10.085612 22 6 0 0.705713 5.710468 10.944436 23 6 0 1.886742 5.156832 10.440908 24 6 0 2.159073 5.225038 9.072422 25 6 0 1.257292 5.835960 8.221099 26 6 0 0.181199 9.636755 2.802572 27 6 0 1.215626 9.197569 1.983109 28 6 0 1.303578 9.659255 0.682830 29 6 0 0.394438 10.553036 0.148337 30 6 0 -0.638784 11.002666 0.958325 31 6 0 -0.723226 10.538858 2.255421 32 1 0 4.028632 12.277102 5.059657 33 1 0 0.081392 12.794391 3.887265 34 1 0 1.035046 7.887697 5.321171 35 1 0 -2.084296 8.956779 4.115798 36 1 0 -2.728252 7.215764 8.969671 37 1 0 -1.085746 6.764804 10.490636 38 1 0 0.501029 5.664388 12.004122 39 1 0 3.072626 4.797723 8.685251 40 1 0 1.460746 5.884234 7.161742 41 1 0 1.945482 8.504561 2.369599 42 1 0 0.500678 10.889585 -0.871969 43 1 0 -1.373827 11.707993 0.599935 44 1 0 -0.910514 10.826677 5.195704 45 1 0 0.187959 9.910933 6.236566 46 1 0 -0.383990 6.452763 3.711914 47 1 0 -2.151524 6.493601 3.618078 48 1 0 -1.181198 7.376834 2.433268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829078 0.000000 3 F 8.625004 5.410432 0.000000 4 O 4.656847 4.216297 4.776672 0.000000 5 N 5.378798 3.434943 5.616181 3.003071 0.000000 6 N 6.179241 4.712081 5.779359 3.122541 1.348209 7 N 7.490963 4.551507 5.739484 4.791096 2.185591 8 N 2.551755 5.222770 7.406994 2.813233 4.511611 9 N 9.329701 12.578292 13.263008 9.037320 10.424293 10 C 7.348635 5.181657 5.817916 4.227504 2.074583 11 C 6.310992 3.328010 5.588894 4.112495 1.344604 12 C 3.966644 2.912362 5.886402 2.415820 1.439876 13 C 3.993764 2.859989 4.866710 1.402351 2.492777 14 C 2.842494 3.063291 5.791090 2.435926 3.824628 15 C 3.753249 3.991300 5.470958 2.900248 5.032948 16 C 1.733293 4.198895 7.108840 2.963857 4.295421 17 C 1.713126 6.228000 9.483277 5.008885 5.941143 18 C 2.539031 6.266517 8.776989 4.119177 5.452596 19 C 8.173693 11.466185 12.351980 8.007625 9.417440 20 C 3.976255 7.542338 9.512577 4.796846 6.225620 21 C 4.691147 8.609356 10.869277 6.120292 7.218718 22 C 6.062009 9.830016 11.688130 7.001319 8.158433 23 C 6.750513 10.111395 11.294020 6.797996 8.233715 24 C 6.282120 9.224408 9.995173 5.635793 7.377956 25 C 4.969771 7.914221 9.033638 4.504005 6.329354 26 C 5.198334 2.365994 3.613904 2.345141 2.879576 27 C 6.351737 3.615600 2.342618 2.632899 3.659288 28 C 7.499929 4.069114 1.341349 4.014318 4.607533 29 C 7.729733 3.612056 2.345132 4.923592 4.944965 30 C 6.817928 2.344418 3.600646 4.775942 4.393526 31 C 5.516387 1.357507 4.053282 3.665506 3.359998 32 H 8.261075 6.232194 6.229424 4.908821 3.112520 33 H 6.238698 2.677962 5.791922 4.642685 2.127133 34 H 4.172387 4.758486 5.715111 0.970468 3.405154 35 H 2.838190 2.351688 6.086713 3.346844 4.021722 36 H 2.445659 7.117580 10.556639 6.066778 6.843569 37 H 4.413759 8.606473 11.378522 6.623410 7.436104 38 H 6.758144 10.679580 12.733500 8.021978 9.000583 39 H 7.104840 9.676342 9.854783 5.813078 7.718861 40 H 4.908871 7.316151 8.025723 3.644973 5.824956 41 H 6.506692 4.498666 2.585754 2.238045 3.911988 42 H 8.753597 4.499093 2.583111 5.962552 5.904930 43 H 7.248957 2.555797 4.497688 5.740231 5.050121 44 H 3.702371 2.318731 6.393022 3.345340 2.052953 45 H 3.616388 3.891722 6.706951 2.579131 2.052930 46 H 4.228220 4.803660 5.417887 2.552693 5.201495 47 H 3.541153 4.577942 6.408558 3.896053 5.934569 48 H 4.646242 3.727227 4.683929 3.257786 5.184091 6 7 8 9 10 6 N 0.000000 7 N 2.260892 0.000000 8 N 4.822414 6.672081 0.000000 9 N 9.773387 11.989293 7.608861 0.000000 10 C 1.318526 1.356297 6.124546 10.821500 0.000000 11 C 2.202711 1.316015 5.755359 11.718494 2.080451 12 C 2.434902 3.585358 3.287476 9.919625 3.462243 13 C 3.212625 4.412423 2.960519 9.977619 4.228649 14 C 4.648254 5.820817 2.465671 10.013752 5.718325 15 C 5.700042 6.886224 3.136599 10.290197 6.731168 16 C 4.954244 6.458876 1.300604 8.866873 6.173874 17 C 6.426334 8.089232 2.300858 7.743879 7.684735 18 C 5.701520 7.599850 1.376120 6.844970 7.008464 19 C 8.845043 11.070705 6.467126 1.158867 9.948447 20 C 6.175037 8.263949 2.455389 5.378910 7.470337 21 C 7.143081 9.194713 3.725382 4.819616 8.395239 22 C 7.890871 10.021658 4.864665 3.500805 9.095981 23 C 7.788652 10.009646 5.071725 2.586678 8.964403 24 C 6.908330 9.160127 4.231000 3.503762 8.100991 25 C 6.047896 8.253904 2.852551 4.823023 7.313205 26 C 3.666689 4.168510 4.417995 11.335182 4.292097 27 C 4.046952 4.522002 5.181523 11.559972 4.496371 28 C 5.021869 4.951596 6.523580 12.887429 5.169340 29 C 5.617361 5.085151 7.186252 13.940728 5.637038 30 C 5.345952 4.762609 6.661578 13.763194 5.468627 31 C 4.422223 4.293346 5.338258 12.521773 4.818344 32 H 2.093362 2.143891 6.849351 10.830931 1.077111 33 H 3.225294 2.145101 6.092639 12.481320 3.138543 34 H 3.441180 5.353395 2.001061 8.161751 4.678462 35 H 5.075270 5.883976 3.315424 10.918079 6.020531 36 H 7.312441 8.950466 3.339673 7.700193 8.550508 37 H 7.507371 9.423883 4.067267 5.621163 8.739617 38 H 8.739383 10.821845 5.822285 3.478930 9.910444 39 H 7.118697 9.376254 4.866746 3.484937 8.244921 40 H 5.548849 7.730702 2.497078 5.636261 6.806157 41 H 3.979535 4.870712 4.937483 10.789138 4.540052 42 H 6.530797 5.772602 8.255027 14.950421 6.406846 43 H 6.101667 5.247181 7.413232 14.648384 6.134204 44 H 3.278208 3.907051 3.767491 10.646638 4.105195 45 H 2.596549 4.192450 2.685313 8.939475 3.798378 46 H 5.619705 7.053530 2.930204 9.537910 6.699495 47 H 6.658083 7.845085 3.443724 10.479580 7.723106 48 H 5.901779 6.797167 4.136762 11.234249 6.777469 11 12 13 14 15 11 C 0.000000 12 C 2.507492 0.000000 13 C 3.426939 1.547503 0.000000 14 C 4.698551 2.530397 1.561129 0.000000 15 C 5.861104 3.896547 2.548969 1.529006 0.000000 16 C 5.369038 2.891658 2.505610 1.499202 2.477742 17 C 7.061203 4.642952 4.775904 3.903956 4.685742 18 C 6.700550 4.260875 4.244029 3.657668 4.329553 19 C 10.726420 8.843488 8.896622 8.886681 9.195259 20 C 7.537186 5.240656 5.257458 4.914582 5.441775 21 C 8.495651 6.283422 6.501586 6.128404 6.734156 22 C 9.452843 7.360936 7.564901 7.319998 7.836867 23 C 9.557499 7.552615 7.597663 7.512107 7.872119 24 C 8.716430 6.711531 6.566837 6.564446 6.804957 25 C 7.673486 5.513223 5.313555 5.206447 5.503902 26 C 3.272107 2.526763 1.516911 2.515673 3.005899 27 C 3.979680 3.630198 2.524335 3.557449 3.574423 28 C 4.563797 4.767141 3.792832 4.698191 4.578837 29 C 4.595424 5.104092 4.332911 5.070867 5.084123 30 C 3.987308 4.385669 3.832032 4.403618 4.703263 31 C 3.276389 3.084967 2.547518 3.130451 3.707534 32 H 3.119893 4.447628 5.127865 6.640190 7.571823 33 H 1.077384 2.827669 3.677451 4.707321 5.882588 34 H 4.652844 2.617253 1.920180 2.505693 3.040655 35 H 4.650624 2.758514 2.158494 1.090114 2.155236 36 H 7.931881 5.585992 5.826707 4.937435 5.690524 37 H 8.646794 6.439087 6.792904 6.298278 7.021395 38 H 10.263939 8.222209 8.525309 8.251438 8.816782 39 H 9.039258 7.172765 6.907038 7.035368 7.137415 40 H 7.155786 5.029482 4.594340 4.575016 4.723063 41 H 4.471114 3.882941 2.718491 3.785192 3.665333 42 H 5.418767 6.151035 5.412202 6.114644 6.041173 43 H 4.457498 5.044655 4.676066 5.090824 5.453516 44 H 2.653066 1.086915 2.180420 2.667933 4.137288 45 H 3.279073 1.087603 2.157068 2.840148 4.205571 46 H 6.161887 4.167622 2.765955 2.155793 1.088097 47 H 6.755828 4.689157 3.499580 2.165697 1.088619 48 H 5.811347 4.236013 2.803074 2.164681 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.425409 0.000000 18 C 2.222775 1.367128 0.000000 19 C 7.717340 6.598694 5.686109 0.000000 20 C 3.586005 2.530527 1.466151 4.220048 0.000000 21 C 4.711684 3.019422 2.496238 3.709493 1.398137 22 C 5.962644 4.395017 3.763842 2.447143 2.416661 23 C 6.306149 5.195539 4.258304 1.427813 2.792237 24 C 5.521382 4.933848 3.752537 2.448201 2.416609 25 C 4.140992 3.756441 2.478203 3.711443 1.397559 26 C 3.835267 6.192560 5.728593 10.280588 6.745022 27 C 4.832324 7.195248 6.543433 10.566936 7.381753 28 C 6.074867 8.472255 7.887049 11.912201 8.757767 29 C 6.521072 8.908569 8.512577 12.927068 9.528911 30 C 5.824399 8.126212 7.909463 12.702171 9.051467 31 C 4.494982 6.773412 6.558169 11.442455 7.717279 32 H 7.039823 8.459067 7.685555 10.041018 7.979462 33 H 5.485211 7.208789 7.030518 11.452458 8.019825 34 H 2.503649 4.249304 3.238410 7.107527 3.831383 35 H 2.116673 4.255869 4.324773 9.777413 5.690271 36 H 3.480403 1.076056 2.205488 6.594702 2.930949 37 H 4.819562 2.726483 2.720140 4.572628 2.154179 38 H 6.850003 5.056389 4.635803 2.664716 3.396908 39 H 6.159556 5.870829 4.619178 2.667142 3.396641 40 H 3.755857 4.023303 2.673798 4.583905 2.142620 41 H 4.855593 7.116031 6.287208 9.838413 6.944578 42 H 7.578586 9.968321 9.584858 13.950857 10.597862 43 H 6.467111 8.670236 8.595821 13.570303 9.808510 44 H 3.050657 4.666872 4.602597 9.546725 5.747200 45 H 2.621851 3.920360 3.444853 7.860520 4.307029 46 H 2.745751 4.790405 4.148552 8.479571 5.022514 47 H 2.700173 4.528967 4.396955 9.376842 5.560223 48 H 3.427233 5.715107 5.378403 10.156596 6.479552 21 22 23 24 25 21 C 0.000000 22 C 1.381194 0.000000 23 C 2.404696 1.398172 0.000000 24 C 2.780672 2.419160 1.396986 0.000000 25 C 2.407823 2.781465 2.405197 1.382456 0.000000 26 C 8.010458 9.054324 9.017913 7.917464 6.705554 27 C 8.711351 9.629395 9.397463 8.181042 7.086231 28 C 10.088232 11.011399 10.762527 9.527822 8.452528 29 C 10.816245 11.836516 11.716783 10.542333 9.389612 30 C 10.267563 11.381451 11.422409 10.346378 9.112510 31 C 8.909763 10.042619 10.138064 9.111302 7.850415 32 H 8.859800 9.423008 9.178442 8.326412 7.691771 33 H 8.965865 10.018752 10.224570 9.407322 8.281583 34 H 5.161872 6.039031 5.864702 4.735512 3.559298 35 H 6.795798 8.059341 8.379485 7.516661 6.144853 36 H 2.916144 4.237656 5.263261 5.278210 4.283548 37 H 1.081002 2.127647 3.379901 3.861484 3.391662 38 H 2.141451 1.080256 2.149756 3.396616 3.861687 39 H 3.860971 3.396955 2.148863 1.080315 2.142152 40 H 3.384470 3.861223 3.385782 2.138434 1.079798 41 H 8.297468 9.103395 8.738236 7.465167 6.468005 42 H 11.891443 12.903206 12.758010 11.564094 10.430507 43 H 10.972650 12.136864 12.263514 11.238021 9.974252 44 H 6.688018 7.863568 8.214862 7.471925 6.225725 45 H 5.276167 6.330562 6.569919 5.821081 4.656957 46 H 6.378095 7.351722 7.219074 6.058838 4.838078 47 H 6.761575 7.902697 8.040246 7.066850 5.765442 48 H 7.788488 8.875651 8.857932 7.737312 6.466801 26 27 28 29 30 26 C 0.000000 27 C 1.390843 0.000000 28 C 2.398656 1.382612 0.000000 29 C 2.816027 2.424465 1.382412 0.000000 30 C 2.437074 2.783414 2.377692 1.387731 0.000000 31 C 1.389658 2.373258 2.711950 2.385199 1.380110 32 H 5.183494 5.182825 5.782358 6.348295 6.342703 33 H 3.340237 4.224858 4.646635 4.370499 3.508223 34 H 3.183016 3.590407 4.972396 5.854282 5.615973 35 H 2.705438 3.936474 4.874057 4.942965 4.030483 36 H 7.235966 8.264004 9.534046 9.935014 9.104293 37 H 8.304190 9.142902 10.501417 11.113271 10.441465 38 H 10.027487 10.649634 12.032236 12.824581 12.320958 39 H 8.147545 8.229569 9.529048 10.638384 10.582120 40 H 5.892453 6.152764 7.500118 8.492501 8.311964 41 H 2.140567 1.078112 2.142557 3.396468 3.861432 42 H 3.895370 3.394929 2.139103 1.079619 2.158967 43 H 3.399962 3.862728 3.372343 2.159775 1.079916 44 H 2.887011 4.182730 5.160534 5.220507 4.249728 45 H 3.444928 4.433608 5.670267 6.125476 5.453000 46 H 3.359188 3.616835 4.722799 5.487920 5.324358 47 H 3.998257 4.617603 5.529446 5.916083 5.449250 48 H 2.664536 3.043432 3.800998 4.218032 3.951749 31 32 33 34 35 31 C 0.000000 32 H 5.784927 0.000000 33 H 2.897888 4.150035 0.000000 34 H 4.418031 5.319475 5.200114 0.000000 35 H 2.795799 7.020207 4.412448 3.510863 0.000000 36 H 7.755272 9.303807 8.052703 5.284455 5.196720 37 H 9.066073 9.275657 9.017906 5.699300 6.814721 38 H 10.967973 10.217512 10.811864 7.063294 8.930252 39 H 9.418696 8.366600 9.793613 5.001671 8.048075 40 H 7.106844 7.202885 7.770140 2.753686 5.593356 41 H 3.357589 5.080157 4.917396 3.149792 4.415068 42 H 3.376613 7.039592 5.143384 6.903033 5.941014 43 H 2.128565 7.028482 3.755591 6.533559 4.520535 44 H 2.960267 5.149506 2.562770 3.526832 2.457738 45 H 4.132077 4.662042 3.720873 2.376760 3.251340 46 H 4.351164 7.430382 6.361098 2.581164 3.053565 47 H 4.501219 8.586114 6.690166 3.872758 2.513859 48 H 3.199963 7.619243 5.749623 3.675962 2.478451 36 37 38 39 40 36 H 0.000000 37 H 2.283534 0.000000 38 H 4.694989 2.453449 0.000000 39 H 6.291106 4.941749 4.287088 0.000000 40 H 4.752819 4.282704 4.941461 2.469767 0.000000 41 H 8.189368 8.841173 10.147761 7.409356 5.483221 42 H 10.990033 12.191774 13.895913 11.621797 9.513978 43 H 9.595158 11.060925 13.042075 11.528014 9.219993 44 H 5.530433 6.675764 8.660037 8.024377 5.823737 45 H 4.820590 5.442202 7.169091 6.360997 4.323221 46 H 5.807043 6.822089 8.376485 6.278649 3.953174 47 H 5.430809 6.959991 8.834555 7.472884 5.096800 48 H 6.718920 8.081143 9.867300 7.989626 5.618379 41 42 43 44 45 41 H 0.000000 42 H 4.275929 0.000000 43 H 4.940800 2.519933 0.000000 44 H 4.640669 6.229934 4.702389 0.000000 45 H 4.474394 7.182397 6.118840 1.768791 0.000000 46 H 3.382030 6.440498 6.187215 4.648653 4.319714 47 H 4.731609 6.820511 6.074857 4.775411 4.899777 48 H 3.324447 5.108103 4.707139 4.427836 4.770882 46 47 48 46 H 0.000000 47 H 1.770494 0.000000 48 H 1.767593 1.767883 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393422 0.0703519 0.0656439 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.7055842294 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.6657616809 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65150.chk" B after Tr= -0.000013 -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= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3035 1648. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2610 29. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54787844 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 -0.000000224 0.000000509 -0.000000602 2 9 0.000000988 0.000001050 0.000000247 3 9 0.000001040 0.000000752 0.000000432 4 8 0.000000104 0.000000016 0.000000050 5 7 0.000000619 0.000000064 0.000000642 6 7 0.000000774 -0.000000574 0.000000967 7 7 0.000001107 -0.000000223 0.000001271 8 7 -0.000000400 -0.000000082 -0.000000342 9 7 -0.000002056 -0.000002320 -0.000000478 10 6 0.000001018 -0.000000501 0.000001199 11 6 0.000001184 0.000000149 0.000000951 12 6 0.000000417 0.000000041 0.000000345 13 6 0.000000327 0.000000440 0.000000084 14 6 0.000000139 0.000000637 -0.000000280 15 6 -0.000000071 0.000000831 -0.000000576 16 6 -0.000000383 0.000000438 -0.000000531 17 6 -0.000000577 0.000000022 -0.000000670 18 6 -0.000000795 -0.000000267 -0.000000328 19 6 -0.000001896 -0.000001921 -0.000000553 20 6 -0.000001059 -0.000000629 -0.000000594 21 6 -0.000001210 -0.000000912 -0.000000586 22 6 -0.000001525 -0.000001312 -0.000000562 23 6 -0.000001633 -0.000001476 -0.000000554 24 6 -0.000001379 -0.000001269 -0.000000513 25 6 -0.000001069 -0.000000883 -0.000000399 26 6 0.000000690 0.000000637 0.000000191 27 6 0.000000659 0.000000583 0.000000300 28 6 0.000000946 0.000000864 0.000000434 29 6 0.000001312 0.000001173 0.000000471 30 6 0.000001291 0.000001243 0.000000437 31 6 0.000001015 0.000000957 0.000000292 32 1 0.000001007 -0.000000827 0.000001414 33 1 0.000001376 0.000000382 0.000000966 34 1 -0.000000134 -0.000000162 -0.000000005 35 1 0.000000319 0.000000887 -0.000000259 36 1 -0.000000839 -0.000000037 -0.000000765 37 1 -0.000001190 -0.000000759 -0.000000607 38 1 -0.000001681 -0.000001502 -0.000000630 39 1 -0.000001420 -0.000001418 -0.000000420 40 1 -0.000000911 -0.000000675 -0.000000454 41 1 0.000000466 0.000000300 0.000000239 42 1 0.000001541 0.000001386 0.000000560 43 1 0.000001519 0.000001516 0.000000460 44 1 0.000000645 0.000000355 0.000000332 45 1 0.000000233 -0.000000132 0.000000304 46 1 -0.000000241 0.000000563 -0.000000574 47 1 -0.000000223 0.000001034 -0.000000831 48 1 0.000000180 0.000001052 -0.000000476 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002320 RMS 0.000000860 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000153 RMS 0.000000035 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= -4.64D-11 DEPred=-2.55D-11 R= 1.82D+00 Trust test= 1.82D+00 RLast= 7.32D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 -1 ITU= -1 -1 -1 0 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00173 0.00196 0.00310 0.00371 0.00691 Eigenvalues --- 0.00860 0.01142 0.01376 0.01700 0.01776 Eigenvalues --- 0.01839 0.01878 0.01945 0.02113 0.02127 Eigenvalues --- 0.02183 0.02194 0.02222 0.02231 0.02237 Eigenvalues --- 0.02247 0.02257 0.02267 0.02281 0.02296 Eigenvalues --- 0.02310 0.02319 0.02320 0.02335 0.02404 Eigenvalues --- 0.02503 0.02589 0.02658 0.03770 0.04565 Eigenvalues --- 0.04861 0.05001 0.05392 0.05463 0.05590 Eigenvalues --- 0.05706 0.06019 0.06601 0.06758 0.07133 Eigenvalues --- 0.07617 0.08081 0.08322 0.09526 0.12798 Eigenvalues --- 0.15292 0.15551 0.15887 0.15922 0.15996 Eigenvalues --- 0.16001 0.16001 0.16003 0.16006 0.16021 Eigenvalues --- 0.16031 0.16130 0.16233 0.16700 0.17182 Eigenvalues --- 0.19021 0.19625 0.20968 0.22059 0.22245 Eigenvalues --- 0.22712 0.23006 0.23139 0.23777 0.24111 Eigenvalues --- 0.24488 0.24647 0.24897 0.25001 0.25008 Eigenvalues --- 0.25607 0.25786 0.26023 0.26425 0.27438 Eigenvalues --- 0.29720 0.29863 0.30634 0.30965 0.32535 Eigenvalues --- 0.33769 0.34294 0.34803 0.34988 0.35047 Eigenvalues --- 0.35136 0.35329 0.35526 0.35894 0.35955 Eigenvalues --- 0.35992 0.36022 0.36034 0.36084 0.36179 Eigenvalues --- 0.36504 0.36575 0.36637 0.37341 0.38356 Eigenvalues --- 0.39233 0.41306 0.41933 0.42929 0.43212 Eigenvalues --- 0.43499 0.44250 0.46140 0.46472 0.47200 Eigenvalues --- 0.47266 0.47540 0.48007 0.48353 0.48635 Eigenvalues --- 0.48856 0.50051 0.51082 0.52332 0.52822 Eigenvalues --- 0.53079 0.53695 0.54955 0.56202 0.60955 Eigenvalues --- 0.64658 0.68365 1.29424 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 185 184 183 182 181 180 179 178 177 176 RFO step: Lambda=-2.33124493D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.61292 0.38708 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001017 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27545 -0.00000 -0.00000 -0.00000 -0.00000 3.27545 R2 3.23734 0.00000 0.00000 0.00000 0.00000 3.23734 R3 2.56532 -0.00000 -0.00000 0.00000 -0.00000 2.56532 R4 2.53478 0.00000 0.00000 -0.00000 0.00000 2.53478 R5 2.65006 0.00000 0.00000 -0.00000 -0.00000 2.65006 R6 1.83392 0.00000 0.00000 0.00000 0.00000 1.83392 R7 2.54774 0.00000 0.00000 0.00000 0.00000 2.54775 R8 2.54093 -0.00000 -0.00000 -0.00000 -0.00000 2.54093 R9 2.72097 0.00000 0.00000 0.00000 0.00000 2.72097 R10 2.49165 0.00000 -0.00000 0.00000 0.00000 2.49165 R11 2.56303 0.00000 -0.00000 0.00000 0.00000 2.56303 R12 2.48691 -0.00000 0.00000 -0.00000 -0.00000 2.48691 R13 2.45779 0.00000 0.00000 0.00000 0.00000 2.45779 R14 2.60049 0.00000 -0.00000 0.00000 -0.00000 2.60049 R15 2.18994 0.00000 -0.00000 0.00000 0.00000 2.18994 R16 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R17 2.03596 -0.00000 -0.00000 -0.00000 -0.00000 2.03596 R18 2.92436 -0.00000 -0.00000 0.00000 -0.00000 2.92436 R19 2.05397 -0.00000 0.00000 -0.00000 -0.00000 2.05397 R20 2.05527 0.00000 0.00000 0.00000 0.00000 2.05527 R21 2.95011 0.00000 0.00000 -0.00000 0.00000 2.95011 R22 2.86655 -0.00000 -0.00000 -0.00000 -0.00000 2.86655 R23 2.88940 0.00000 -0.00000 0.00000 -0.00000 2.88940 R24 2.83308 -0.00000 -0.00000 -0.00000 -0.00000 2.83308 R25 2.06002 -0.00000 -0.00000 -0.00000 -0.00000 2.06002 R26 2.05621 0.00000 -0.00000 0.00000 0.00000 2.05621 R27 2.05719 -0.00000 0.00000 -0.00000 -0.00000 2.05719 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58350 -0.00000 -0.00000 -0.00000 -0.00000 2.58350 R30 2.03345 -0.00000 0.00000 -0.00000 0.00000 2.03345 R31 2.77062 -0.00000 -0.00000 -0.00000 -0.00000 2.77062 R32 2.69818 0.00000 0.00000 -0.00000 -0.00000 2.69817 R33 2.64210 -0.00000 -0.00000 0.00000 -0.00000 2.64210 R34 2.64100 0.00000 -0.00000 0.00000 -0.00000 2.64100 R35 2.61008 -0.00000 0.00000 -0.00000 0.00000 2.61008 R36 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 R37 2.64216 -0.00000 -0.00000 -0.00000 -0.00000 2.64216 R38 2.04139 -0.00000 0.00000 -0.00000 -0.00000 2.04139 R39 2.63992 0.00000 0.00000 -0.00000 -0.00000 2.63992 R40 2.61246 -0.00000 -0.00000 -0.00000 -0.00000 2.61246 R41 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R42 2.04052 0.00000 0.00000 0.00000 0.00000 2.04052 R43 2.62831 -0.00000 -0.00000 -0.00000 -0.00000 2.62831 R44 2.62607 -0.00000 0.00000 -0.00000 -0.00000 2.62607 R45 2.61276 -0.00000 0.00000 -0.00000 0.00000 2.61276 R46 2.03734 0.00000 -0.00000 0.00000 0.00000 2.03734 R47 2.61238 -0.00000 -0.00000 0.00000 -0.00000 2.61238 R48 2.62243 -0.00000 0.00000 -0.00000 0.00000 2.62243 R49 2.04018 -0.00000 -0.00000 0.00000 -0.00000 2.04018 R50 2.60803 -0.00000 -0.00000 -0.00000 -0.00000 2.60803 R51 2.04075 -0.00000 0.00000 -0.00000 0.00000 2.04075 A1 1.56128 0.00000 0.00000 0.00000 0.00000 1.56128 A2 1.86094 0.00000 0.00000 0.00000 0.00000 1.86094 A3 1.91584 0.00000 0.00000 0.00000 0.00000 1.91584 A4 2.12337 0.00000 -0.00000 0.00000 0.00000 2.12337 A5 2.24138 -0.00000 0.00000 -0.00000 -0.00000 2.24138 A6 1.78269 -0.00000 -0.00000 -0.00000 -0.00000 1.78269 A7 1.78443 0.00000 0.00000 0.00000 0.00000 1.78443 A8 1.95915 0.00000 -0.00000 0.00000 -0.00000 1.95915 A9 2.01394 -0.00000 0.00000 -0.00000 -0.00000 2.01394 A10 2.12032 -0.00000 -0.00000 -0.00000 -0.00000 2.12032 A11 2.14890 0.00000 0.00000 0.00000 0.00000 2.14890 A12 1.92785 0.00000 -0.00000 0.00000 0.00000 1.92785 A13 2.13772 -0.00000 0.00000 -0.00000 0.00000 2.13772 A14 2.21756 -0.00000 -0.00000 0.00000 -0.00000 2.21756 A15 1.97336 0.00000 0.00000 0.00000 0.00000 1.97336 A16 1.88252 -0.00000 -0.00000 -0.00000 -0.00000 1.88252 A17 1.88178 -0.00000 -0.00000 0.00000 0.00000 1.88178 A18 1.92858 -0.00000 -0.00000 -0.00000 -0.00000 1.92858 A19 1.89594 -0.00000 -0.00000 0.00000 -0.00000 1.89594 A20 1.90001 0.00000 0.00000 -0.00000 -0.00000 1.90001 A21 1.91750 0.00000 -0.00000 0.00000 0.00000 1.91750 A22 1.92777 0.00000 -0.00000 0.00000 -0.00000 1.92777 A23 1.86460 -0.00000 0.00000 0.00000 0.00000 1.86460 A24 1.90197 -0.00000 -0.00000 -0.00000 -0.00000 1.90196 A25 1.93874 0.00000 0.00000 -0.00000 0.00000 1.93874 A26 1.91326 0.00000 0.00000 -0.00000 -0.00000 1.91326 A27 1.93988 0.00000 -0.00000 0.00000 0.00000 1.93988 A28 1.91813 -0.00000 -0.00000 -0.00000 -0.00000 1.91813 A29 1.87935 -0.00000 0.00000 0.00000 0.00000 1.87935 A30 1.91655 0.00000 0.00000 0.00000 0.00000 1.91655 A31 1.91307 -0.00000 0.00000 -0.00000 0.00000 1.91307 A32 1.89601 0.00000 0.00000 -0.00000 0.00000 1.89601 A33 1.91589 0.00000 0.00000 -0.00000 0.00000 1.91589 A34 1.92905 -0.00000 -0.00000 -0.00000 -0.00000 1.92905 A35 1.92775 0.00000 0.00000 -0.00000 0.00000 1.92775 A36 1.89987 -0.00000 -0.00000 0.00000 -0.00000 1.89987 A37 1.89542 -0.00000 -0.00000 0.00000 -0.00000 1.89542 A38 1.89522 0.00000 0.00000 0.00000 0.00000 1.89522 A39 1.98525 -0.00000 0.00000 -0.00000 -0.00000 1.98525 A40 2.14614 0.00000 0.00000 0.00000 0.00000 2.14614 A41 2.15178 0.00000 -0.00000 -0.00000 -0.00000 2.15178 A42 1.92914 0.00000 -0.00000 0.00000 -0.00000 1.92914 A43 2.10859 -0.00000 0.00000 -0.00000 0.00000 2.10859 A44 2.24521 -0.00000 -0.00000 0.00000 -0.00000 2.24521 A45 1.98990 -0.00000 0.00000 -0.00000 0.00000 1.98990 A46 2.08527 -0.00000 0.00000 -0.00000 0.00000 2.08527 A47 2.20796 0.00000 -0.00000 0.00000 -0.00000 2.20796 A48 2.11620 -0.00000 -0.00000 0.00000 -0.00000 2.11620 A49 2.09149 0.00000 -0.00000 0.00000 -0.00000 2.09149 A50 2.07549 -0.00000 0.00000 -0.00000 0.00000 2.07549 A51 2.10841 0.00000 -0.00000 -0.00000 -0.00000 2.10841 A52 2.09659 -0.00000 -0.00000 0.00000 -0.00000 2.09659 A53 2.07806 0.00000 0.00000 -0.00000 0.00000 2.07806 A54 2.09106 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000064 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-6.989261D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901151 8.086282 6.690733 2 9 0 -1.728368 11.014383 3.034130 3 9 0 2.309231 9.219942 -0.088457 4 8 0 1.183024 8.321558 4.465790 5 7 0 1.082105 11.276533 4.991512 6 7 0 2.353303 11.065664 5.388068 7 7 0 2.189114 12.999836 4.228908 8 7 0 -0.473191 7.322539 6.508630 9 7 0 3.562760 4.012999 12.045127 10 6 0 2.973050 12.125786 4.907896 11 6 0 1.006468 12.426895 4.299481 12 6 0 0.044189 10.308588 5.234527 13 6 0 0.064049 9.132851 4.228538 14 6 0 -1.251569 8.307419 4.386444 15 6 0 -1.243537 7.077581 3.477986 16 6 0 -1.419509 7.883122 5.814510 17 6 0 -2.169791 7.365896 8.062213 18 6 0 -0.873570 7.026030 7.791395 19 6 0 2.812862 4.525977 11.325766 20 6 0 0.072005 6.389152 8.713281 21 6 0 -0.186734 6.321745 10.085614 22 6 0 0.705720 5.710481 10.944438 23 6 0 1.886740 5.156827 10.440907 24 6 0 2.159063 5.225018 9.072418 25 6 0 1.257283 5.835943 8.221096 26 6 0 0.181200 9.636755 2.802573 27 6 0 1.215629 9.197572 1.983110 28 6 0 1.303581 9.659258 0.682832 29 6 0 0.394440 10.553037 0.148337 30 6 0 -0.638784 11.002664 0.958325 31 6 0 -0.723226 10.538856 2.255420 32 1 0 4.028624 12.277113 5.059657 33 1 0 0.081383 12.794392 3.887267 34 1 0 1.035048 7.887698 5.321171 35 1 0 -2.084295 8.956775 4.115795 36 1 0 -2.728248 7.215773 8.969673 37 1 0 -1.085729 6.764833 10.490639 38 1 0 0.501043 5.664412 12.004125 39 1 0 3.072609 4.797689 8.685246 40 1 0 1.460731 5.884205 7.161737 41 1 0 1.945487 8.504565 2.369601 42 1 0 0.500680 10.889586 -0.871969 43 1 0 -1.373828 11.707991 0.599935 44 1 0 -0.910518 10.826674 5.195704 45 1 0 0.187958 9.910933 6.236566 46 1 0 -0.383984 6.452761 3.711917 47 1 0 -2.151518 6.493597 3.618076 48 1 0 -1.181189 7.376830 2.433268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829073 0.000000 3 F 8.625004 5.410432 0.000000 4 O 4.656846 4.216297 4.776672 0.000000 5 N 5.378790 3.434942 5.616181 3.003072 0.000000 6 N 6.179235 4.712080 5.779357 3.122542 1.348209 7 N 7.490955 4.551504 5.739484 4.791098 2.185591 8 N 2.551755 5.222770 7.406994 2.813233 4.511614 9 N 9.329700 12.578294 13.263010 9.037321 10.424301 10 C 7.348629 5.181655 5.817914 4.227505 2.074583 11 C 6.310983 3.328008 5.588895 4.112496 1.344604 12 C 3.966637 2.912362 5.886402 2.415820 1.439876 13 C 3.993761 2.859988 4.866710 1.402351 2.492777 14 C 2.842495 3.063290 5.791091 2.435926 3.824628 15 C 3.753253 3.991300 5.470959 2.900247 5.032948 16 C 1.733293 4.198894 7.108841 2.963857 4.295421 17 C 1.713126 6.227996 9.483277 5.008883 5.941137 18 C 2.539030 6.266515 8.776989 4.119177 5.452594 19 C 8.173693 11.466186 12.351981 8.007627 9.417447 20 C 3.976255 7.542338 9.512578 4.796846 6.225621 21 C 4.691147 8.609350 10.869273 6.120287 7.218708 22 C 6.062009 9.830012 11.688128 7.001316 8.158427 23 C 6.750512 10.111396 11.294021 6.797998 8.233720 24 C 6.282119 9.224413 9.995179 5.635800 7.377972 25 C 4.969770 7.914227 9.033644 4.504012 6.329370 26 C 5.198332 2.365994 3.613904 2.345141 2.879575 27 C 6.351736 3.615600 2.342618 2.632899 3.659288 28 C 7.499928 4.069113 1.341349 4.014318 4.607532 29 C 7.729731 3.612056 2.345132 4.923592 4.944964 30 C 6.817925 2.344418 3.600646 4.775942 4.393525 31 C 5.516383 1.357507 4.053282 3.665506 3.359997 32 H 8.261069 6.232191 6.229421 4.908822 3.112520 33 H 6.238688 2.677961 5.791924 4.642687 2.127133 34 H 4.172386 4.758486 5.715111 0.970468 3.405157 35 H 2.838190 2.351688 6.086712 3.346844 4.021722 36 H 2.445659 7.117575 10.556639 6.066777 6.843562 37 H 4.413759 8.606462 11.378514 6.623401 7.436084 38 H 6.758144 10.679573 12.733495 8.021972 9.000571 39 H 7.104839 9.676352 9.854792 5.813089 7.718886 40 H 4.908870 7.316161 8.025734 3.644989 5.824983 41 H 6.506692 4.498666 2.585754 2.238046 3.911988 42 H 8.753595 4.499093 2.583111 5.962552 5.904929 43 H 7.248953 2.555797 4.497688 5.740231 5.050120 44 H 3.702362 2.318732 6.393022 3.345339 2.052953 45 H 3.616381 3.891722 6.706950 2.579131 2.052930 46 H 4.228223 4.803661 5.417891 2.552693 5.201496 47 H 3.541160 4.577942 6.408559 3.896053 5.934569 48 H 4.646246 3.727229 4.683929 3.257784 5.184090 6 7 8 9 10 6 N 0.000000 7 N 2.260892 0.000000 8 N 4.822418 6.672084 0.000000 9 N 9.773397 11.989304 7.608860 0.000000 10 C 1.318526 1.356297 6.124550 10.821513 0.000000 11 C 2.202711 1.316014 5.755361 11.718502 2.080451 12 C 2.434902 3.585358 3.287477 9.919630 3.462243 13 C 3.212625 4.412423 2.960520 9.977621 4.228649 14 C 4.648254 5.820816 2.465671 10.013752 5.718325 15 C 5.700042 6.886224 3.136596 10.290192 6.731168 16 C 4.954244 6.458875 1.300605 8.866873 6.173874 17 C 6.426329 8.089225 2.300858 7.743878 7.684730 18 C 5.701520 7.599849 1.376120 6.844970 7.008464 19 C 8.845052 11.070715 6.467126 1.158867 9.948458 20 C 6.175040 8.263951 2.455389 5.378910 7.470340 21 C 7.143073 9.194703 3.725381 4.819616 8.395230 22 C 7.890865 10.021651 4.864664 3.500805 9.095975 23 C 7.788660 10.009653 5.071725 2.586678 8.964412 24 C 6.908351 9.160147 4.231001 3.503762 8.101014 25 C 6.047916 8.253923 2.852552 4.823023 7.313227 26 C 3.666688 4.168509 4.417995 11.335183 4.292095 27 C 4.046951 4.522002 5.181523 11.559974 4.496369 28 C 5.021867 4.951595 6.523580 12.887431 5.169338 29 C 5.617358 5.085149 7.186252 13.940730 5.637035 30 C 5.345950 4.762606 6.661578 13.763196 5.468624 31 C 4.422221 4.293344 5.338259 12.521775 4.818342 32 H 2.093362 2.143891 6.849355 10.830946 1.077111 33 H 3.225294 2.145101 6.092640 12.481327 3.138543 34 H 3.441183 5.353397 2.001062 8.161752 4.678465 35 H 5.075270 5.883975 3.315424 10.918079 6.020531 36 H 7.312436 8.950458 3.339673 7.700192 8.550501 37 H 7.507351 9.423860 4.067264 5.621163 8.739595 38 H 8.739371 10.821831 5.822284 3.478930 9.910431 39 H 7.118728 9.376286 4.866747 3.484937 8.244956 40 H 5.548883 7.730733 2.497080 5.636261 6.806191 41 H 3.979534 4.870713 4.937484 10.789140 4.540051 42 H 6.530794 5.772600 8.255028 14.950423 6.406842 43 H 6.101665 5.247177 7.413232 14.648386 6.134201 44 H 3.278208 3.907051 3.767491 10.646641 4.105195 45 H 2.596550 4.192450 2.685316 8.939479 3.798378 46 H 5.619706 7.053532 2.930200 9.537904 6.699497 47 H 6.658083 7.845084 3.443722 10.479576 7.723106 48 H 5.901777 6.797166 4.136760 11.234244 6.777467 11 12 13 14 15 11 C 0.000000 12 C 2.507492 0.000000 13 C 3.426940 1.547503 0.000000 14 C 4.698551 2.530397 1.561129 0.000000 15 C 5.861104 3.896547 2.548969 1.529006 0.000000 16 C 5.369037 2.891657 2.505609 1.499202 2.477742 17 C 7.061196 4.642946 4.775902 3.903956 4.685745 18 C 6.700549 4.260873 4.244028 3.657667 4.329553 19 C 10.726427 8.843491 8.896624 8.886681 9.195255 20 C 7.537187 5.240656 5.257458 4.914581 5.441773 21 C 8.495641 6.283414 6.501581 6.128402 6.734156 22 C 9.452837 7.360930 7.564897 7.319996 7.836866 23 C 9.557504 7.552618 7.597665 7.512106 7.872116 24 C 8.716447 6.711542 6.566843 6.564447 6.804951 25 C 7.673502 5.513234 5.313562 5.206447 5.503896 26 C 3.272107 2.526763 1.516911 2.515673 3.005899 27 C 3.979680 3.630198 2.524335 3.557449 3.574424 28 C 4.563797 4.767140 3.792832 4.698192 4.578838 29 C 4.595424 5.104092 4.332911 5.070867 5.084124 30 C 3.987307 4.385669 3.832032 4.403618 4.703264 31 C 3.276388 3.084967 2.547517 3.130451 3.707535 32 H 3.119893 4.447628 5.127865 6.640190 7.571823 33 H 1.077384 2.827669 3.677451 4.707320 5.882588 34 H 4.652846 2.617254 1.920180 2.505693 3.040653 35 H 4.650623 2.758514 2.158494 1.090113 2.155236 36 H 7.931873 5.585985 5.826704 4.937435 5.690527 37 H 8.646773 6.439071 6.792895 6.298276 7.021397 38 H 10.263926 8.222199 8.525303 8.251436 8.816783 39 H 9.039284 7.172782 6.907048 7.035369 7.137407 40 H 7.155813 5.029502 4.594353 4.575017 4.723053 41 H 4.471115 3.882941 2.718491 3.785193 3.665334 42 H 5.418767 6.151035 5.412202 6.114644 6.041174 43 H 4.457497 5.044655 4.676066 5.090824 5.453517 44 H 2.653066 1.086915 2.180419 2.667933 4.137288 45 H 3.279073 1.087603 2.157068 2.840149 4.205570 46 H 6.161889 4.167622 2.765956 2.155793 1.088097 47 H 6.755828 4.689157 3.499580 2.165697 1.088619 48 H 5.811347 4.236013 2.803073 2.164681 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.425409 0.000000 18 C 2.222775 1.367128 0.000000 19 C 7.717340 6.598693 5.686108 0.000000 20 C 3.586005 2.530527 1.466151 4.220048 0.000000 21 C 4.711683 3.019423 2.496238 3.709493 1.398137 22 C 5.962644 4.395018 3.763842 2.447143 2.416661 23 C 6.306149 5.195538 4.258304 1.427813 2.792236 24 C 5.521382 4.933847 3.752536 2.448201 2.416609 25 C 4.140992 3.756439 2.478202 3.711443 1.397559 26 C 3.835266 6.192558 5.728592 10.280590 6.745022 27 C 4.832324 7.195247 6.543433 10.566938 7.381754 28 C 6.074867 8.472254 7.887049 11.912202 8.757767 29 C 6.521071 8.908567 8.512576 12.927070 9.528911 30 C 5.824398 8.126210 7.909462 12.702172 9.051467 31 C 4.494982 6.773409 6.558168 11.442457 7.717279 32 H 7.039824 8.459063 7.685556 10.041031 7.979467 33 H 5.485209 7.208781 7.030516 11.452464 8.019825 34 H 2.503649 4.249303 3.238410 7.107528 3.831384 35 H 2.116673 4.255869 4.324773 9.777413 5.690271 36 H 3.480403 1.076056 2.205488 6.594701 2.930948 37 H 4.819560 2.726485 2.720139 4.572628 2.154179 38 H 6.850002 5.056389 4.635802 2.664716 3.396908 39 H 6.159557 5.870827 4.619178 2.667142 3.396641 40 H 3.755858 4.023301 2.673797 4.583905 2.142620 41 H 4.855593 7.116031 6.287209 9.838415 6.944579 42 H 7.578585 9.968320 9.584858 13.950858 10.597862 43 H 6.467110 8.670233 8.595820 13.570304 9.808510 44 H 3.050654 4.666865 4.602594 9.546727 5.747199 45 H 2.621850 3.920355 3.444852 7.860524 4.307030 46 H 2.745750 4.790406 4.148550 8.479565 5.022510 47 H 2.700173 4.528972 4.396956 9.376838 5.560222 48 H 3.427233 5.715109 5.378402 10.156591 6.479549 21 22 23 24 25 21 C 0.000000 22 C 1.381194 0.000000 23 C 2.404696 1.398172 0.000000 24 C 2.780672 2.419160 1.396986 0.000000 25 C 2.407824 2.781465 2.405197 1.382456 0.000000 26 C 8.010453 9.054320 9.017914 7.917470 6.705560 27 C 8.711346 9.629392 9.397464 8.181048 7.086237 28 C 10.088228 11.011396 10.762528 9.527828 8.452534 29 C 10.816240 11.836512 11.716785 10.542339 9.389618 30 C 10.267558 11.381447 11.422410 10.346384 9.112515 31 C 8.909758 10.042615 10.138065 9.111308 7.850421 32 H 8.859791 9.423004 9.178453 8.326437 7.691795 33 H 8.965854 10.018745 10.224574 9.407336 8.281596 34 H 5.161867 6.039028 5.864703 4.735518 3.559306 35 H 6.795797 8.059340 8.379485 7.516662 6.144855 36 H 2.916145 4.237657 5.263260 5.278207 4.283545 37 H 1.081002 2.127647 3.379901 3.861484 3.391662 38 H 2.141451 1.080256 2.149756 3.396616 3.861687 39 H 3.860971 3.396955 2.148863 1.080315 2.142152 40 H 3.384470 3.861223 3.385782 2.138434 1.079798 41 H 8.297465 9.103392 8.738237 7.465173 6.468011 42 H 11.891439 12.903202 12.758011 11.564100 10.430513 43 H 10.972645 12.136861 12.263515 11.238026 9.974257 44 H 6.688009 7.863561 8.214863 7.471934 6.225734 45 H 5.276157 6.330556 6.569922 5.821092 4.656970 46 H 6.378094 7.351720 7.219068 6.058829 4.838070 47 H 6.761579 7.902699 8.040243 7.066842 5.765434 48 H 7.788488 8.875649 8.857928 7.737306 6.466795 26 27 28 29 30 26 C 0.000000 27 C 1.390842 0.000000 28 C 2.398655 1.382612 0.000000 29 C 2.816027 2.424465 1.382412 0.000000 30 C 2.437074 2.783414 2.377692 1.387731 0.000000 31 C 1.389658 2.373258 2.711950 2.385199 1.380110 32 H 5.183492 5.182823 5.782354 6.348291 6.342700 33 H 3.340238 4.224860 4.646637 4.370500 3.508223 34 H 3.183017 3.590407 4.972397 5.854282 5.615973 35 H 2.705438 3.936473 4.874056 4.942964 4.030482 36 H 7.235964 8.264004 9.534045 9.935013 9.104291 37 H 8.304180 9.142894 10.501409 11.113262 10.441455 38 H 10.027481 10.649629 12.032230 12.824575 12.320952 39 H 8.147555 8.229579 9.529058 10.638394 10.582130 40 H 5.892465 6.152775 7.500129 8.492511 8.311974 41 H 2.140567 1.078112 2.142557 3.396468 3.861432 42 H 3.895370 3.394929 2.139103 1.079619 2.158967 43 H 3.399962 3.862728 3.372343 2.159775 1.079916 44 H 2.887011 4.182730 5.160534 5.220508 4.249729 45 H 3.444928 4.433607 5.670266 6.125476 5.453000 46 H 3.359190 3.616838 4.722802 5.487924 5.324361 47 H 3.998257 4.617604 5.529447 5.916083 5.449250 48 H 2.664536 3.043432 3.800998 4.218033 3.951751 31 32 33 34 35 31 C 0.000000 32 H 5.784925 0.000000 33 H 2.897888 4.150035 0.000000 34 H 4.418031 5.319478 5.200115 0.000000 35 H 2.795798 7.020207 4.412447 3.510863 0.000000 36 H 7.755269 9.303802 8.052694 5.284454 5.196720 37 H 9.066063 9.275635 9.017885 5.699292 6.814718 38 H 10.967967 10.217499 10.811851 7.063288 8.930251 39 H 9.418706 8.366639 9.793635 5.001681 8.048077 40 H 7.106855 7.202922 7.770163 2.753702 5.593358 41 H 3.357589 5.080156 4.917398 3.149792 4.415068 42 H 3.376613 7.039588 5.143385 6.903033 5.941014 43 H 2.128565 7.028479 3.755590 6.533559 4.520534 44 H 2.960268 5.149506 2.562770 3.526833 2.457738 45 H 4.132077 4.662043 3.720873 2.376760 3.251341 46 H 4.351166 7.430383 6.361100 2.581162 3.053565 47 H 4.501219 8.586114 6.690166 3.872757 2.513859 48 H 3.199964 7.619242 5.749624 3.675959 2.478452 36 37 38 39 40 36 H 0.000000 37 H 2.283539 0.000000 38 H 4.694991 2.453449 0.000000 39 H 6.291103 4.941749 4.287088 0.000000 40 H 4.752815 4.282704 4.941461 2.469767 0.000000 41 H 8.189368 8.841165 10.147756 7.409366 5.483233 42 H 10.990032 12.191765 13.895907 11.621806 9.513988 43 H 9.595155 11.060915 13.042068 11.528024 9.220003 44 H 5.530425 6.675746 8.660026 8.024392 5.823753 45 H 4.820584 5.442184 7.169080 6.361015 4.323243 46 H 5.807044 6.822090 8.376484 6.278638 3.953161 47 H 5.430814 6.959999 8.834560 7.472872 5.096786 48 H 6.718923 8.081144 9.867299 7.989618 5.618371 41 42 43 44 45 41 H 0.000000 42 H 4.275929 0.000000 43 H 4.940800 2.519933 0.000000 44 H 4.640669 6.229935 4.702390 0.000000 45 H 4.474393 7.182396 6.118840 1.768791 0.000000 46 H 3.382033 6.440502 6.187218 4.648653 4.319713 47 H 4.731609 6.820511 6.074856 4.775410 4.899777 48 H 3.324446 5.108104 4.707141 4.427837 4.770882 46 47 48 46 H 0.000000 47 H 1.770494 0.000000 48 H 1.767593 1.767883 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393424 0.0703519 0.0656439 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.7056400552 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.6658175044 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65150.chk" B after Tr= 0.000005 0.000003 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 1341 260. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 3.17D-15 for 1305 831. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54787844 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 -0.000000346 0.000000533 -0.000000598 2 9 0.000000968 0.000001064 0.000000261 3 9 0.000001004 0.000000763 0.000000458 4 8 0.000000096 0.000000011 0.000000078 5 7 0.000000754 -0.000000074 0.000000729 6 7 0.000000652 -0.000000475 0.000000878 7 7 0.000001263 -0.000000149 0.000001261 8 7 -0.000000478 -0.000000041 -0.000000324 9 7 -0.000002125 -0.000002269 -0.000000546 10 6 0.000000975 -0.000000580 0.000001238 11 6 0.000001141 0.000000098 0.000000982 12 6 0.000000466 0.000000115 0.000000371 13 6 0.000000347 0.000000361 0.000000111 14 6 0.000000121 0.000000632 -0.000000293 15 6 -0.000000047 0.000000824 -0.000000569 16 6 -0.000000173 0.000000335 -0.000000371 17 6 -0.000000612 0.000000007 -0.000000639 18 6 -0.000000688 -0.000000228 -0.000000571 19 6 -0.000001695 -0.000002056 -0.000000354 20 6 -0.000001040 -0.000000653 -0.000000553 21 6 -0.000001251 -0.000000907 -0.000000635 22 6 -0.000001656 -0.000001271 -0.000000534 23 6 -0.000001637 -0.000001467 -0.000000579 24 6 -0.000001349 -0.000001237 -0.000000625 25 6 -0.000001131 -0.000000819 -0.000000466 26 6 0.000000690 0.000000621 0.000000237 27 6 0.000000694 0.000000563 0.000000278 28 6 0.000000998 0.000000840 0.000000400 29 6 0.000001305 0.000001177 0.000000471 30 6 0.000001296 0.000001259 0.000000397 31 6 0.000000987 0.000000986 0.000000286 32 1 0.000000997 -0.000000818 0.000001403 33 1 0.000001293 0.000000418 0.000000924 34 1 -0.000000138 -0.000000138 -0.000000040 35 1 0.000000299 0.000000909 -0.000000272 36 1 -0.000000866 -0.000000033 -0.000000754 37 1 -0.000001195 -0.000000799 -0.000000606 38 1 -0.000001692 -0.000001536 -0.000000588 39 1 -0.000001372 -0.000001408 -0.000000418 40 1 -0.000000900 -0.000000656 -0.000000401 41 1 0.000000459 0.000000299 0.000000238 42 1 0.000001539 0.000001385 0.000000561 43 1 0.000001520 0.000001520 0.000000461 44 1 0.000000614 0.000000367 0.000000332 45 1 0.000000222 -0.000000135 0.000000275 46 1 -0.000000254 0.000000578 -0.000000575 47 1 -0.000000231 0.000001027 -0.000000830 48 1 0.000000172 0.000001060 -0.000000490 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002269 RMS 0.000000860 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000250 RMS 0.000000028 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= 1.36D-12 DEPred=-6.99D-12 R=-1.95D-01 Trust test=-1.95D-01 RLast= 2.85D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 ITU= -1 -1 -1 -1 0 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00173 0.00196 0.00310 0.00371 0.00691 Eigenvalues --- 0.00860 0.01142 0.01376 0.01700 0.01776 Eigenvalues --- 0.01839 0.01878 0.01945 0.02113 0.02127 Eigenvalues --- 0.02183 0.02194 0.02222 0.02231 0.02237 Eigenvalues --- 0.02247 0.02257 0.02267 0.02281 0.02296 Eigenvalues --- 0.02310 0.02319 0.02320 0.02335 0.02404 Eigenvalues --- 0.02503 0.02589 0.02658 0.03770 0.04565 Eigenvalues --- 0.04861 0.05001 0.05392 0.05463 0.05590 Eigenvalues --- 0.05706 0.06019 0.06601 0.06758 0.07133 Eigenvalues --- 0.07617 0.08081 0.08322 0.09526 0.12798 Eigenvalues --- 0.15292 0.15551 0.15887 0.15922 0.15996 Eigenvalues --- 0.16001 0.16001 0.16003 0.16006 0.16021 Eigenvalues --- 0.16031 0.16130 0.16233 0.16700 0.17182 Eigenvalues --- 0.19021 0.19625 0.20968 0.22059 0.22245 Eigenvalues --- 0.22712 0.23006 0.23139 0.23777 0.24111 Eigenvalues --- 0.24488 0.24647 0.24897 0.25001 0.25008 Eigenvalues --- 0.25607 0.25786 0.26023 0.26425 0.27438 Eigenvalues --- 0.29720 0.29863 0.30634 0.30965 0.32535 Eigenvalues --- 0.33769 0.34294 0.34803 0.34988 0.35047 Eigenvalues --- 0.35136 0.35329 0.35526 0.35894 0.35955 Eigenvalues --- 0.35992 0.36022 0.36034 0.36084 0.36179 Eigenvalues --- 0.36504 0.36575 0.36637 0.37341 0.38356 Eigenvalues --- 0.39233 0.41306 0.41933 0.42929 0.43212 Eigenvalues --- 0.43499 0.44250 0.46140 0.46472 0.47200 Eigenvalues --- 0.47266 0.47540 0.48007 0.48353 0.48635 Eigenvalues --- 0.48856 0.50051 0.51082 0.52332 0.52822 Eigenvalues --- 0.53079 0.53695 0.54955 0.56202 0.60955 Eigenvalues --- 0.64658 0.68365 1.29424 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 186 185 184 183 182 181 180 179 178 177 RFO step: Lambda=-1.10157540D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72891030D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002749 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27545 0.00000 0.00000 0.00000 0.00000 3.27545 R2 3.23734 0.00000 0.00000 -0.00000 -0.00000 3.23734 R3 2.56532 0.00000 0.00000 0.00000 0.00000 2.56532 R4 2.53478 -0.00000 0.00000 -0.00000 -0.00000 2.53478 R5 2.65006 -0.00000 0.00000 -0.00000 -0.00000 2.65006 R6 1.83392 -0.00000 0.00000 -0.00000 -0.00000 1.83392 R7 2.54775 0.00000 0.00000 -0.00000 -0.00000 2.54774 R8 2.54093 0.00000 0.00000 0.00000 0.00000 2.54093 R9 2.72097 0.00000 0.00000 0.00000 0.00000 2.72097 R10 2.49165 -0.00000 0.00000 0.00000 0.00000 2.49165 R11 2.56303 0.00000 0.00000 0.00000 0.00000 2.56303 R12 2.48691 -0.00000 0.00000 -0.00000 -0.00000 2.48691 R13 2.45779 -0.00000 0.00000 -0.00000 -0.00000 2.45779 R14 2.60049 -0.00000 0.00000 0.00000 0.00000 2.60049 R15 2.18994 -0.00000 0.00000 0.00000 0.00000 2.18994 R16 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R17 2.03596 -0.00000 0.00000 -0.00000 -0.00000 2.03596 R18 2.92436 -0.00000 0.00000 0.00000 0.00000 2.92436 R19 2.05397 -0.00000 0.00000 -0.00000 -0.00000 2.05397 R20 2.05527 -0.00000 0.00000 -0.00000 -0.00000 2.05527 R21 2.95011 0.00000 0.00000 -0.00000 -0.00000 2.95011 R22 2.86655 -0.00000 0.00000 0.00000 0.00000 2.86655 R23 2.88940 0.00000 0.00000 0.00000 0.00000 2.88940 R24 2.83308 0.00000 0.00000 0.00000 0.00000 2.83308 R25 2.06002 0.00000 0.00000 0.00000 0.00000 2.06002 R26 2.05621 -0.00000 0.00000 0.00000 0.00000 2.05621 R27 2.05719 0.00000 0.00000 0.00000 0.00000 2.05719 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58350 -0.00000 0.00000 0.00000 0.00000 2.58350 R30 2.03345 0.00000 0.00000 -0.00000 -0.00000 2.03345 R31 2.77062 -0.00000 0.00000 0.00000 0.00000 2.77062 R32 2.69817 0.00000 0.00000 0.00000 0.00000 2.69818 R33 2.64210 -0.00000 0.00000 0.00000 0.00000 2.64210 R34 2.64100 -0.00000 0.00000 -0.00000 -0.00000 2.64100 R35 2.61008 0.00000 0.00000 -0.00000 -0.00000 2.61008 R36 2.04280 -0.00000 0.00000 -0.00000 -0.00000 2.04280 R37 2.64216 0.00000 0.00000 0.00000 0.00000 2.64216 R38 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R39 2.63992 0.00000 0.00000 0.00000 0.00000 2.63992 R40 2.61246 0.00000 0.00000 0.00000 0.00000 2.61246 R41 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R42 2.04052 -0.00000 0.00000 -0.00000 -0.00000 2.04052 R43 2.62831 0.00000 0.00000 0.00000 0.00000 2.62831 R44 2.62607 0.00000 0.00000 -0.00000 -0.00000 2.62607 R45 2.61276 -0.00000 0.00000 -0.00000 -0.00000 2.61276 R46 2.03734 -0.00000 0.00000 0.00000 0.00000 2.03734 R47 2.61238 -0.00000 0.00000 0.00000 0.00000 2.61238 R48 2.62243 -0.00000 0.00000 -0.00000 -0.00000 2.62243 R49 2.04018 -0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60803 0.00000 0.00000 0.00000 0.00000 2.60803 R51 2.04075 0.00000 0.00000 -0.00000 -0.00000 2.04075 A1 1.56128 -0.00000 0.00000 -0.00000 -0.00000 1.56128 A2 1.86094 -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 0.000172 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-6.635704D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901160 8.086268 6.690731 2 9 0 -1.728362 11.014394 3.034135 3 9 0 2.309217 9.219926 -0.088464 4 8 0 1.183019 8.321552 4.465786 5 7 0 1.082119 11.276526 4.991509 6 7 0 2.353316 11.065649 5.388064 7 7 0 2.189137 12.999823 4.228905 8 7 0 -0.473193 7.322547 6.508634 9 7 0 3.562770 4.013022 12.045132 10 6 0 2.973068 12.125768 4.907890 11 6 0 1.006487 12.426889 4.299480 12 6 0 0.044197 10.308587 5.234527 13 6 0 0.064048 9.132850 4.228538 14 6 0 -1.251574 8.307425 4.386447 15 6 0 -1.243553 7.077590 3.477986 16 6 0 -1.419513 7.883125 5.814513 17 6 0 -2.169799 7.365880 8.062209 18 6 0 -0.873574 7.026027 7.791395 19 6 0 2.812871 4.525996 11.325771 20 6 0 0.072002 6.389153 8.713282 21 6 0 -0.186758 6.321704 10.085609 22 6 0 0.705699 5.710445 10.944433 23 6 0 1.886745 5.156839 10.440910 24 6 0 2.159089 5.225072 9.072428 25 6 0 1.257306 5.835991 8.221105 26 6 0 0.181197 9.636754 2.802572 27 6 0 1.215621 9.197564 1.983107 28 6 0 1.303572 9.659249 0.682828 29 6 0 0.394434 10.553034 0.148336 30 6 0 -0.638784 11.002668 0.958327 31 6 0 -0.723224 10.538861 2.255423 32 1 0 4.028644 12.277088 5.059649 33 1 0 0.081403 12.794391 3.887267 34 1 0 1.035044 7.887695 5.321170 35 1 0 -2.084297 8.956787 4.115803 36 1 0 -2.728260 7.215751 8.969667 37 1 0 -1.085775 6.764752 10.490630 38 1 0 0.501004 5.664343 12.004116 39 1 0 3.072655 4.797780 8.685260 40 1 0 1.460771 5.884285 7.161751 41 1 0 1.945475 8.504552 2.369595 42 1 0 0.500674 10.889582 -0.871970 43 1 0 -1.373824 11.707999 0.599939 44 1 0 -0.910507 10.826679 5.195706 45 1 0 0.187965 9.910932 6.236565 46 1 0 -0.384000 6.452766 3.711910 47 1 0 -2.151534 6.493608 3.618082 48 1 0 -1.181212 7.376841 2.433268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829086 0.000000 3 F 8.625004 5.410432 0.000000 4 O 4.656850 4.216297 4.776672 0.000000 5 N 5.378811 3.434942 5.616182 3.003071 0.000000 6 N 6.179254 4.712080 5.779359 3.122541 1.348209 7 N 7.490977 4.551505 5.739487 4.791097 2.185591 8 N 2.551755 5.222769 7.406993 2.813232 4.511608 9 N 9.329702 12.578288 13.263008 9.037318 10.424284 10 C 7.348649 5.181655 5.817918 4.227504 2.074583 11 C 6.311005 3.328008 5.588897 4.112495 1.344604 12 C 3.966656 2.912362 5.886402 2.415821 1.439876 13 C 3.993769 2.859989 4.866710 1.402351 2.492777 14 C 2.842494 3.063291 5.791090 2.435926 3.824628 15 C 3.753241 3.991299 5.470955 2.900249 5.032948 16 C 1.733293 4.198897 7.108840 2.963857 4.295423 17 C 1.713126 6.228005 9.483277 5.008887 5.941154 18 C 2.539031 6.266519 8.776989 4.119179 5.452599 19 C 8.173694 11.466181 12.351980 8.007624 9.417432 20 C 3.976255 7.542338 9.512578 4.796847 6.225619 21 C 4.691147 8.609365 10.869284 6.120301 7.218737 22 C 6.062009 9.830022 11.688137 7.001327 8.158447 23 C 6.750514 10.111393 11.294020 6.797995 8.233709 24 C 6.282121 9.224397 9.995166 5.635783 7.377930 25 C 4.969772 7.914211 9.033630 4.503993 6.329329 26 C 5.198338 2.365994 3.613904 2.345140 2.879576 27 C 6.351739 3.615600 2.342618 2.632899 3.659288 28 C 7.499930 4.069114 1.341349 4.014318 4.607533 29 C 7.729735 3.612056 2.345132 4.923592 4.944965 30 C 6.817932 2.344418 3.600646 4.775942 4.393525 31 C 5.516392 1.357507 4.053282 3.665506 3.359997 32 H 8.261089 6.232192 6.229425 4.908821 3.112520 33 H 6.238711 2.677961 5.791925 4.642686 2.127133 34 H 4.172390 4.758485 5.715111 0.970468 3.405153 35 H 2.838190 2.351689 6.086713 3.346844 4.021721 36 H 2.445658 7.117585 10.556639 6.066781 6.843582 37 H 4.413758 8.606491 11.378536 6.623427 7.436141 38 H 6.758144 10.679591 12.733511 8.021990 9.000608 39 H 7.104841 9.676325 9.854768 5.813059 7.718820 40 H 4.908873 7.316133 8.025707 3.644947 5.824911 41 H 6.506693 4.498666 2.585754 2.238045 3.911989 42 H 8.753599 4.499093 2.583111 5.962552 5.904930 43 H 7.248961 2.555797 4.497688 5.740231 5.050121 44 H 3.702385 2.318731 6.393022 3.345340 2.052953 45 H 3.616402 3.891722 6.706951 2.579131 2.052930 46 H 4.228215 4.803658 5.417881 2.552692 5.201494 47 H 3.541140 4.577944 6.408557 3.896052 5.934569 48 H 4.646234 3.727225 4.683929 3.257790 5.184091 6 7 8 9 10 6 N 0.000000 7 N 2.260892 0.000000 8 N 4.822411 6.672078 0.000000 9 N 9.773376 11.989281 7.608861 0.000000 10 C 1.318526 1.356297 6.124543 10.821488 0.000000 11 C 2.202711 1.316014 5.755356 11.718484 2.080451 12 C 2.434902 3.585358 3.287473 9.919619 3.462243 13 C 3.212625 4.412424 2.960517 9.977617 4.228649 14 C 4.648254 5.820817 2.465672 10.013753 5.718325 15 C 5.700042 6.886224 3.136604 10.290204 6.731168 16 C 4.954246 6.458878 1.300604 8.866874 6.173876 17 C 6.426345 8.089243 2.300858 7.743880 7.684747 18 C 5.701524 7.599854 1.376120 6.844971 7.008468 19 C 8.845034 11.070695 6.467126 1.158867 9.948436 20 C 6.175037 8.263949 2.455389 5.378911 7.470337 21 C 7.143103 9.194734 3.725384 4.819617 8.395263 22 C 7.890887 10.021674 4.864666 3.500806 9.095998 23 C 7.788645 10.009638 5.071725 2.586678 8.964395 24 C 6.908300 9.160097 4.230999 3.503763 8.100959 25 C 6.047867 8.253876 2.852549 4.823024 7.313175 26 C 3.666688 4.168510 4.417994 11.335180 4.292097 27 C 4.046952 4.522004 5.181522 11.559971 4.496372 28 C 5.021869 4.951598 6.523579 12.887428 5.169341 29 C 5.617360 5.085153 7.186251 13.940726 5.637038 30 C 5.345951 4.762609 6.661578 13.763192 5.468627 31 C 4.422222 4.293345 5.338258 12.521770 4.818344 32 H 2.093362 2.143891 6.849348 10.830918 1.077111 33 H 3.225294 2.145101 6.092636 12.481310 3.138543 34 H 3.441178 5.353394 2.001060 8.161750 4.678461 35 H 5.075269 5.883976 3.315424 10.918078 6.020530 36 H 7.312456 8.950481 3.339673 7.700196 8.550523 37 H 7.507413 9.423925 4.067270 5.621162 8.739662 38 H 8.739412 10.821875 5.822287 3.478931 9.910476 39 H 7.118648 9.376205 4.866744 3.484938 8.244868 40 H 5.548796 7.730653 2.497074 5.636261 6.806103 41 H 3.979535 4.870715 4.937482 10.789138 4.540054 42 H 6.530797 5.772604 8.255027 14.950419 6.406846 43 H 6.101666 5.247180 7.413231 14.648381 6.134203 44 H 3.278208 3.907051 3.767488 10.646631 4.105195 45 H 2.596550 4.192450 2.685310 8.939468 3.798378 46 H 5.619705 7.053529 2.930211 9.537921 6.699494 47 H 6.658083 7.845085 3.443727 10.479587 7.723107 48 H 5.901780 6.797168 4.136767 11.234258 6.777470 11 12 13 14 15 11 C 0.000000 12 C 2.507493 0.000000 13 C 3.426940 1.547503 0.000000 14 C 4.698552 2.530397 1.561129 0.000000 15 C 5.861104 3.896547 2.548969 1.529006 0.000000 16 C 5.369040 2.891660 2.505610 1.499202 2.477742 17 C 7.061214 4.642961 4.775908 3.903956 4.685738 18 C 6.700554 4.260878 4.244031 3.657668 4.329554 19 C 10.726411 8.843482 8.896620 8.886682 9.195266 20 C 7.537186 5.240656 5.257458 4.914582 5.441778 21 C 8.495670 6.283437 6.501595 6.128406 6.734156 22 C 9.452857 7.360946 7.564908 7.320000 7.836868 23 C 9.557492 7.552610 7.597662 7.512108 7.872125 24 C 8.716404 6.711511 6.566826 6.564445 6.804967 25 C 7.673461 5.513203 5.313543 5.206445 5.503912 26 C 3.272108 2.526763 1.516911 2.515672 3.005898 27 C 3.979681 3.630198 2.524335 3.557448 3.574422 28 C 4.563799 4.767141 3.792832 4.698191 4.578835 29 C 4.595426 5.104092 4.332911 5.070866 5.084121 30 C 3.987308 4.385669 3.832032 4.403618 4.703261 31 C 3.276389 3.084967 2.547518 3.130451 3.707533 32 H 3.119893 4.447628 5.127865 6.640190 7.571823 33 H 1.077384 2.827669 3.677451 4.707321 5.882588 34 H 4.652843 2.617252 1.920180 2.505694 3.040658 35 H 4.650623 2.758513 2.158494 1.090114 2.155236 36 H 7.931894 5.586002 5.826711 4.937434 5.690518 37 H 8.646832 6.439117 6.792922 6.298284 7.021391 38 H 10.263964 8.222227 8.525321 8.251442 8.816782 39 H 9.039216 7.172735 6.907020 7.035365 7.137429 40 H 7.155742 5.029446 4.594317 4.575012 4.723078 41 H 4.471116 3.882942 2.718491 3.785191 3.665332 42 H 5.418769 6.151035 5.412202 6.114643 6.041170 43 H 4.457498 5.044655 4.676066 5.090824 5.453514 44 H 2.653066 1.086915 2.180420 2.667933 4.137288 45 H 3.279073 1.087603 2.157068 2.840149 4.205572 46 H 6.161886 4.167622 2.765954 2.155793 1.088097 47 H 6.755829 4.689157 3.499580 2.165697 1.088619 48 H 5.811348 4.236014 2.803076 2.164681 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.425409 0.000000 18 C 2.222775 1.367128 0.000000 19 C 7.717341 6.598695 5.686110 0.000000 20 C 3.586005 2.530527 1.466151 4.220049 0.000000 21 C 4.711685 3.019421 2.496238 3.709493 1.398137 22 C 5.962646 4.395017 3.763842 2.447144 2.416661 23 C 6.306150 5.195540 4.258304 1.427813 2.792237 24 C 5.521381 4.933850 3.752537 2.448202 2.416610 25 C 4.140991 3.756443 2.478203 3.711444 1.397559 26 C 3.835267 6.192563 5.728594 10.280587 6.745022 27 C 4.832323 7.195250 6.543433 10.566935 7.381754 28 C 6.074866 8.472256 7.887050 11.912200 8.757767 29 C 6.521072 8.908570 8.512577 12.927067 9.528912 30 C 5.824399 8.126215 7.909464 12.702169 9.051467 31 C 4.494983 6.773415 6.558171 11.442453 7.717280 32 H 7.039825 8.459080 7.685560 10.041007 7.979462 33 H 5.485212 7.208799 7.030521 11.452450 8.019824 34 H 2.503649 4.249307 3.238412 7.107526 3.831384 35 H 2.116673 4.255868 4.324773 9.777413 5.690271 36 H 3.480403 1.076056 2.205488 6.594705 2.930950 37 H 4.819565 2.726480 2.720140 4.572628 2.154180 38 H 6.850005 5.056387 4.635803 2.664717 3.396908 39 H 6.159555 5.870831 4.619178 2.667143 3.396641 40 H 3.755855 4.023306 2.673798 4.583905 2.142620 41 H 4.855592 7.116032 6.287209 9.838413 6.944579 42 H 7.578585 9.968323 9.584859 13.950855 10.597862 43 H 6.467112 8.670239 8.595822 13.570300 9.808510 44 H 3.050659 4.666882 4.602600 9.546719 5.747199 45 H 2.621853 3.920372 3.444857 7.860513 4.307029 46 H 2.745752 4.790403 4.148556 8.479582 5.022520 47 H 2.700171 4.528957 4.396952 9.376848 5.560224 48 H 3.427233 5.715103 5.378404 10.156604 6.479556 21 22 23 24 25 21 C 0.000000 22 C 1.381194 0.000000 23 C 2.404696 1.398172 0.000000 24 C 2.780672 2.419160 1.396986 0.000000 25 C 2.407823 2.781465 2.405197 1.382456 0.000000 26 C 8.010466 9.054331 9.017912 7.917454 6.705543 27 C 8.711359 9.629402 9.397463 8.181033 7.086221 28 C 10.088240 11.011406 10.762526 9.527814 8.452519 29 C 10.816253 11.836523 11.716782 10.542324 9.389603 30 C 10.267572 11.381458 11.422408 10.346369 9.112500 31 C 8.909771 10.042625 10.138062 9.111292 7.850405 32 H 8.859825 9.423028 9.178434 8.326377 7.691740 33 H 8.965881 10.018764 10.224563 9.407298 8.281560 34 H 5.161881 6.039038 5.864701 4.735502 3.559286 35 H 6.795800 8.059343 8.379485 7.516659 6.144851 36 H 2.916141 4.237655 5.263264 5.278214 4.283552 37 H 1.081002 2.127646 3.379901 3.861484 3.391662 38 H 2.141451 1.080256 2.149756 3.396617 3.861687 39 H 3.860971 3.396955 2.148863 1.080315 2.142152 40 H 3.384470 3.861223 3.385782 2.138433 1.079797 41 H 8.297476 9.103402 8.738236 7.465158 6.467996 42 H 11.891451 12.903212 12.758009 11.564085 10.430499 43 H 10.972659 12.136871 12.263512 11.238011 9.974242 44 H 6.688032 7.863577 8.214857 7.471907 6.225707 45 H 5.276183 6.330573 6.569914 5.821059 4.656934 46 H 6.378097 7.351727 7.219083 6.058853 4.838093 47 H 6.761568 7.902692 8.040251 7.066863 5.765455 48 H 7.788489 8.875654 8.857940 7.737323 6.466811 26 27 28 29 30 26 C 0.000000 27 C 1.390843 0.000000 28 C 2.398656 1.382612 0.000000 29 C 2.816027 2.424465 1.382412 0.000000 30 C 2.437074 2.783414 2.377692 1.387731 0.000000 31 C 1.389658 2.373258 2.711950 2.385199 1.380110 32 H 5.183493 5.182826 5.782358 6.348294 6.342702 33 H 3.340239 4.224860 4.646638 4.370501 3.508224 34 H 3.183016 3.590408 4.972397 5.854282 5.615973 35 H 2.705438 3.936474 4.874057 4.942965 4.030483 36 H 7.235969 8.264006 9.534047 9.935017 9.104297 37 H 8.304207 9.142918 10.501432 11.113287 10.441482 38 H 10.027499 10.649646 12.032247 12.824593 12.320970 39 H 8.147528 8.229553 9.529033 10.638369 10.582104 40 H 5.892433 6.152745 7.500101 8.492483 8.311946 41 H 2.140567 1.078112 2.142557 3.396468 3.861432 42 H 3.895370 3.394929 2.139103 1.079619 2.158967 43 H 3.399962 3.862727 3.372343 2.159775 1.079916 44 H 2.887011 4.182730 5.160534 5.220507 4.249728 45 H 3.444928 4.433608 5.670267 6.125476 5.453000 46 H 3.359184 3.616830 4.722793 5.487915 5.324353 47 H 3.998257 4.617602 5.529445 5.916082 5.449250 48 H 2.664536 3.043433 3.800998 4.218030 3.951747 31 32 33 34 35 31 C 0.000000 32 H 5.784926 0.000000 33 H 2.897889 4.150035 0.000000 34 H 4.418030 5.319474 5.200113 0.000000 35 H 2.795799 7.020206 4.412448 3.510863 0.000000 36 H 7.755276 9.303823 8.052715 5.284458 5.196719 37 H 9.066090 9.275704 9.017940 5.699316 6.814726 38 H 10.967985 10.217547 10.811886 7.063304 8.930255 39 H 9.418680 8.366542 9.793575 5.001654 8.048071 40 H 7.106826 7.202828 7.770101 2.753658 5.593351 41 H 3.357589 5.080158 4.917399 3.149792 4.415068 42 H 3.376613 7.039592 5.143387 6.903033 5.941014 43 H 2.128565 7.028481 3.755591 6.533559 4.520535 44 H 2.960267 5.149506 2.562769 3.526831 2.457737 45 H 4.132077 4.662042 3.720873 2.376758 3.251339 46 H 4.351160 7.430380 6.361097 2.581167 3.053565 47 H 4.501220 8.586114 6.690167 3.872760 2.513861 48 H 3.199961 7.619245 5.749623 3.675968 2.478450 36 37 38 39 40 36 H 0.000000 37 H 2.283525 0.000000 38 H 4.694986 2.453448 0.000000 39 H 6.291112 4.941749 4.287088 0.000000 40 H 4.752825 4.282705 4.941461 2.469766 0.000000 41 H 8.189369 8.841187 10.147772 7.409340 5.483201 42 H 10.990035 12.191789 13.895925 11.621781 9.513961 43 H 9.595162 11.060942 13.042086 11.527998 9.219976 44 H 5.530444 6.675791 8.660053 8.024350 5.823706 45 H 4.820603 5.442236 7.169111 6.360964 4.323180 46 H 5.807040 6.822087 8.376487 6.278667 3.953196 47 H 5.430797 6.959977 8.834546 7.472903 5.096824 48 H 6.718915 8.081141 9.867301 7.989640 5.618393 41 42 43 44 45 41 H 0.000000 42 H 4.275928 0.000000 43 H 4.940800 2.519933 0.000000 44 H 4.640669 6.229935 4.702389 0.000000 45 H 4.474394 7.182397 6.118840 1.768791 0.000000 46 H 3.382025 6.440492 6.187211 4.648653 4.319715 47 H 4.731607 6.820511 6.074857 4.775411 4.899777 48 H 3.324449 5.108101 4.707136 4.427836 4.770884 46 47 48 46 H 0.000000 47 H 1.770494 0.000000 48 H 1.767593 1.767883 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393420 0.0703520 0.0656438 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.7054767248 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.6656541788 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65150.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= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 3196 389. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 2.98D-15 for 1305 831. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54787844 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 -0.000000202 0.000000484 -0.000000545 2 9 0.000001003 0.000001041 0.000000239 3 9 0.000001046 0.000000751 0.000000428 4 8 0.000000138 -0.000000019 0.000000094 5 7 0.000000603 0.000000030 0.000000731 6 7 0.000000758 -0.000000538 0.000000874 7 7 0.000001314 -0.000000259 0.000001290 8 7 -0.000000412 -0.000000029 -0.000000513 9 7 -0.000002124 -0.000002238 -0.000000546 10 6 0.000000964 -0.000000431 0.000001201 11 6 0.000001142 0.000000048 0.000001000 12 6 0.000000483 0.000000046 0.000000318 13 6 0.000000292 0.000000463 0.000000089 14 6 0.000000133 0.000000619 -0.000000302 15 6 -0.000000060 0.000000869 -0.000000517 16 6 -0.000000297 0.000000375 -0.000000472 17 6 -0.000000766 0.000000081 -0.000000634 18 6 -0.000000809 -0.000000245 -0.000000416 19 6 -0.000001907 -0.000001983 -0.000000568 20 6 -0.000001006 -0.000000681 -0.000000464 21 6 -0.000001232 -0.000000903 -0.000000565 22 6 -0.000001444 -0.000001347 -0.000000608 23 6 -0.000001605 -0.000001468 -0.000000484 24 6 -0.000001379 -0.000001280 -0.000000422 25 6 -0.000001050 -0.000000897 -0.000000460 26 6 0.000000697 0.000000627 0.000000204 27 6 0.000000693 0.000000548 0.000000310 28 6 0.000000943 0.000000865 0.000000414 29 6 0.000001325 0.000001183 0.000000449 30 6 0.000001279 0.000001239 0.000000457 31 6 0.000000949 0.000001006 0.000000286 32 1 0.000000979 -0.000000831 0.000001413 33 1 0.000001303 0.000000438 0.000000923 34 1 -0.000000136 -0.000000136 -0.000000046 35 1 0.000000312 0.000000884 -0.000000261 36 1 -0.000000820 -0.000000050 -0.000000753 37 1 -0.000001189 -0.000000751 -0.000000617 38 1 -0.000001681 -0.000001504 -0.000000628 39 1 -0.000001414 -0.000001416 -0.000000420 40 1 -0.000000918 -0.000000665 -0.000000467 41 1 0.000000469 0.000000304 0.000000247 42 1 0.000001545 0.000001385 0.000000557 43 1 0.000001518 0.000001517 0.000000464 44 1 0.000000611 0.000000364 0.000000321 45 1 0.000000233 -0.000000141 0.000000310 46 1 -0.000000250 0.000000561 -0.000000583 47 1 -0.000000229 0.000001035 -0.000000835 48 1 0.000000196 0.000001047 -0.000000493 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002238 RMS 0.000000860 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000136 RMS 0.000000032 Search for a local minimum. Step number 187 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 187 DE= 3.32D-11 DEPred=-6.64D-12 R=-5.00D+00 Trust test=-5.00D+00 RLast= 7.78D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 -1 -1 0 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 Eigenvalues --- 0.00173 0.00196 0.00310 0.00371 0.00691 Eigenvalues --- 0.00860 0.01142 0.01376 0.01700 0.01776 Eigenvalues --- 0.01839 0.01878 0.01945 0.02113 0.02127 Eigenvalues --- 0.02183 0.02194 0.02222 0.02231 0.02237 Eigenvalues --- 0.02247 0.02257 0.02267 0.02281 0.02296 Eigenvalues --- 0.02310 0.02319 0.02320 0.02335 0.02404 Eigenvalues --- 0.02503 0.02589 0.02658 0.03770 0.04565 Eigenvalues --- 0.04861 0.05001 0.05392 0.05463 0.05590 Eigenvalues --- 0.05706 0.06019 0.06601 0.06758 0.07133 Eigenvalues --- 0.07617 0.08081 0.08322 0.09526 0.12798 Eigenvalues --- 0.15292 0.15551 0.15887 0.15922 0.15996 Eigenvalues --- 0.16001 0.16001 0.16003 0.16006 0.16021 Eigenvalues --- 0.16031 0.16130 0.16233 0.16700 0.17182 Eigenvalues --- 0.19021 0.19625 0.20968 0.22059 0.22245 Eigenvalues --- 0.22712 0.23006 0.23139 0.23777 0.24111 Eigenvalues --- 0.24488 0.24647 0.24897 0.25001 0.25008 Eigenvalues --- 0.25607 0.25786 0.26023 0.26425 0.27438 Eigenvalues --- 0.29720 0.29863 0.30634 0.30965 0.32535 Eigenvalues --- 0.33769 0.34294 0.34803 0.34988 0.35047 Eigenvalues --- 0.35136 0.35329 0.35526 0.35894 0.35955 Eigenvalues --- 0.35992 0.36022 0.36034 0.36084 0.36179 Eigenvalues --- 0.36504 0.36575 0.36637 0.37341 0.38356 Eigenvalues --- 0.39233 0.41306 0.41933 0.42929 0.43212 Eigenvalues --- 0.43499 0.44250 0.46140 0.46472 0.47200 Eigenvalues --- 0.47266 0.47540 0.48007 0.48353 0.48635 Eigenvalues --- 0.48856 0.50051 0.51082 0.52332 0.52822 Eigenvalues --- 0.53079 0.53695 0.54955 0.56202 0.60955 Eigenvalues --- 0.64658 0.68365 1.29424 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 187 186 185 184 183 182 181 180 179 178 RFO step: Lambda=-2.44412732D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72891029D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004777 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27545 -0.00000 0.00000 -0.00000 -0.00000 3.27545 R2 3.23734 -0.00000 0.00000 0.00000 0.00000 3.23734 R3 2.56532 -0.00000 0.00000 -0.00000 -0.00000 2.56532 R4 2.53478 0.00000 0.00000 0.00000 0.00000 2.53478 R5 2.65006 0.00000 0.00000 0.00000 0.00000 2.65006 R6 1.83392 -0.00000 0.00000 -0.00000 -0.00000 1.83392 R7 2.54774 0.00000 0.00000 0.00000 0.00000 2.54775 R8 2.54093 -0.00000 0.00000 -0.00000 -0.00000 2.54093 R9 2.72097 0.00000 0.00000 0.00000 0.00000 2.72097 R10 2.49165 0.00000 0.00000 -0.00000 -0.00000 2.49165 R11 2.56303 -0.00000 0.00000 -0.00000 -0.00000 2.56303 R12 2.48691 -0.00000 0.00000 0.00000 0.00000 2.48691 R13 2.45779 0.00000 0.00000 0.00000 0.00000 2.45779 R14 2.60049 0.00000 0.00000 -0.00000 -0.00000 2.60049 R15 2.18994 -0.00000 0.00000 -0.00000 -0.00000 2.18994 R16 2.03545 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2.64100 R35 2.61008 -0.00000 0.00000 0.00000 0.00000 2.61008 R36 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 R37 2.64216 -0.00000 0.00000 -0.00000 -0.00000 2.64216 R38 2.04139 -0.00000 0.00000 -0.00000 -0.00000 2.04139 R39 2.63992 -0.00000 0.00000 0.00000 0.00000 2.63992 R40 2.61246 -0.00000 0.00000 -0.00000 -0.00000 2.61246 R41 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R42 2.04052 0.00000 0.00000 0.00000 0.00000 2.04052 R43 2.62831 -0.00000 0.00000 -0.00000 -0.00000 2.62831 R44 2.62607 -0.00000 0.00000 0.00000 0.00000 2.62607 R45 2.61276 0.00000 0.00000 0.00000 0.00000 2.61276 R46 2.03734 0.00000 0.00000 -0.00000 -0.00000 2.03734 R47 2.61238 -0.00000 0.00000 -0.00000 -0.00000 2.61238 R48 2.62243 0.00000 0.00000 0.00000 0.00000 2.62243 R49 2.04018 0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60803 -0.00000 0.00000 -0.00000 -0.00000 2.60803 R51 2.04075 -0.00000 0.00000 0.00000 0.00000 2.04075 A1 1.56128 0.00000 0.00000 0.00000 0.00000 1.56128 A2 1.86094 -0.00000 0.00000 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-0.00000 0.00000 -0.00000 -0.00000 -0.01415 D103 -0.00351 0.00000 0.00000 -0.00000 -0.00000 -0.00351 D104 3.13152 -0.00000 0.00000 -0.00000 -0.00000 3.13152 D105 0.03078 -0.00000 0.00000 -0.00000 -0.00000 0.03077 D106 -3.13430 -0.00000 0.00000 -0.00000 -0.00000 -3.13430 D107 -3.11499 -0.00000 0.00000 0.00000 0.00000 -3.11498 D108 0.00313 -0.00000 0.00000 0.00000 0.00000 0.00313 D109 -3.14026 -0.00000 0.00000 -0.00000 -0.00000 -3.14026 D110 -0.00066 -0.00000 0.00000 0.00000 0.00000 -0.00066 D111 0.00795 0.00000 0.00000 0.00000 0.00000 0.00795 D112 -3.13564 0.00000 0.00000 0.00000 0.00000 -3.13564 D113 -3.13826 0.00000 0.00000 0.00000 0.00000 -3.13826 D114 -0.00363 0.00000 0.00000 0.00000 0.00000 -0.00363 D115 0.00534 -0.00000 0.00000 -0.00000 -0.00000 0.00533 D116 3.13996 -0.00000 0.00000 -0.00000 -0.00000 3.13996 D117 -0.00564 0.00000 0.00000 0.00000 0.00000 -0.00564 D118 3.13151 0.00000 0.00000 -0.00000 -0.00000 3.13151 D119 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D120 -0.00302 0.00000 0.00000 -0.00000 -0.00000 -0.00302 D121 3.11986 -0.00000 0.00000 -0.00000 -0.00000 3.11986 D122 0.00151 -0.00000 0.00000 -0.00000 -0.00000 0.00151 D123 -0.01739 0.00000 0.00000 -0.00000 -0.00000 -0.01739 D124 -3.13574 0.00000 0.00000 0.00000 0.00000 -3.13574 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000300 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-1.979102D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901145 8.086291 6.690735 2 9 0 -1.728373 11.014376 3.034126 3 9 0 2.309241 9.219953 -0.088452 4 8 0 1.183028 8.321564 4.465792 5 7 0 1.082095 11.276538 4.991514 6 7 0 2.353294 11.065675 5.388072 7 7 0 2.189099 12.999845 4.228910 8 7 0 -0.473190 7.322533 6.508627 9 7 0 3.562752 4.012982 12.045124 10 6 0 2.973037 12.125799 4.907899 11 6 0 1.006455 12.426900 4.299482 12 6 0 0.044183 10.308588 5.234527 13 6 0 0.064051 9.132852 4.228538 14 6 0 -1.251564 8.307414 4.386441 15 6 0 -1.243524 7.077575 3.477986 16 6 0 -1.419506 7.883119 5.814508 17 6 0 -2.169784 7.365906 8.062215 18 6 0 -0.873567 7.026031 7.791394 19 6 0 2.812856 4.525963 11.325764 20 6 0 0.072007 6.389151 8.713280 21 6 0 -0.186716 6.321776 10.085617 22 6 0 0.705735 5.710507 10.944441 23 6 0 1.886736 5.156817 10.440905 24 6 0 2.159044 5.224978 9.072412 25 6 0 1.257267 5.835907 8.221090 26 6 0 0.181202 9.636756 2.802573 27 6 0 1.215634 9.197578 1.983113 28 6 0 1.303587 9.659265 0.682834 29 6 0 0.394442 10.553039 0.148338 30 6 0 -0.638785 11.002662 0.958324 31 6 0 -0.723227 10.538854 2.255419 32 1 0 4.028610 12.277131 5.059662 33 1 0 0.081369 12.794392 3.887265 34 1 0 1.035052 7.887701 5.321172 35 1 0 -2.084293 8.956766 4.115789 36 1 0 -2.728240 7.215787 8.969678 37 1 0 -1.085696 6.764893 10.490646 38 1 0 0.501071 5.664463 12.004132 39 1 0 3.072576 4.797621 8.685235 40 1 0 1.460701 5.884146 7.161727 41 1 0 1.945495 8.504575 2.369605 42 1 0 0.500683 10.889589 -0.871968 43 1 0 -1.373831 11.707985 0.599932 44 1 0 -0.910526 10.826670 5.195703 45 1 0 0.187953 9.910934 6.236566 46 1 0 -0.383972 6.452756 3.711925 47 1 0 -2.151505 6.493590 3.618071 48 1 0 -1.181169 7.376821 2.433268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829064 0.000000 3 F 8.625004 5.410432 0.000000 4 O 4.656843 4.216297 4.776673 0.000000 5 N 5.378776 3.434942 5.616181 3.003073 0.000000 6 N 6.179222 4.712080 5.779356 3.122542 1.348209 7 N 7.490940 4.551503 5.739480 4.791097 2.185591 8 N 2.551755 5.222771 7.406995 2.813235 4.511618 9 N 9.329699 12.578299 13.263013 9.037325 10.424314 10 C 7.348615 5.181654 5.817912 4.227505 2.074583 11 C 6.310967 3.328007 5.588893 4.112495 1.344604 12 C 3.966624 2.912362 5.886402 2.415820 1.439877 13 C 3.993756 2.859988 4.866710 1.402351 2.492777 14 C 2.842495 3.063290 5.791091 2.435926 3.824628 15 C 3.753261 3.991302 5.470961 2.900246 5.032948 16 C 1.733293 4.198891 7.108841 2.963858 4.295419 17 C 1.713126 6.227989 9.483277 5.008881 5.941126 18 C 2.539030 6.266512 8.776989 4.119176 5.452591 19 C 8.173692 11.466190 12.351984 8.007630 9.417459 20 C 3.976254 7.542337 9.512578 4.796847 6.225623 21 C 4.691147 8.609339 10.869265 6.120277 7.218687 22 C 6.062008 9.830004 11.688121 7.001308 8.158412 23 C 6.750511 10.111398 11.294023 6.798000 8.233730 24 C 6.282118 9.224425 9.995190 5.635814 7.378003 25 C 4.969769 7.914239 9.033655 4.504028 6.329401 26 C 5.198327 2.365994 3.613904 2.345141 2.879576 27 C 6.351735 3.615600 2.342618 2.632899 3.659288 28 C 7.499926 4.069113 1.341349 4.014318 4.607532 29 C 7.729728 3.612056 2.345132 4.923592 4.944964 30 C 6.817920 2.344418 3.600646 4.775942 4.393525 31 C 5.516377 1.357507 4.053282 3.665506 3.359997 32 H 8.261056 6.232191 6.229418 4.908822 3.112520 33 H 6.238673 2.677960 5.791922 4.642686 2.127134 34 H 4.172384 4.758486 5.715111 0.970468 3.405159 35 H 2.838189 2.351687 6.086711 3.346845 4.021723 36 H 2.445660 7.117568 10.556639 6.066774 6.843548 37 H 4.413759 8.606440 11.378499 6.623382 7.436041 38 H 6.758144 10.679560 12.733483 8.021959 9.000544 39 H 7.104838 9.676372 9.854811 5.813111 7.718935 40 H 4.908867 7.316183 8.025754 3.645020 5.825037 41 H 6.506692 4.498666 2.585754 2.238046 3.911988 42 H 8.753593 4.499093 2.583111 5.962552 5.904929 43 H 7.248947 2.555797 4.497688 5.740231 5.050120 44 H 3.702345 2.318732 6.393022 3.345339 2.052953 45 H 3.616367 3.891723 6.706950 2.579130 2.052930 46 H 4.228227 4.803665 5.417900 2.552694 5.201498 47 H 3.541175 4.577940 6.408559 3.896053 5.934569 48 H 4.646256 3.727233 4.683927 3.257778 5.184089 6 7 8 9 10 6 N 0.000000 7 N 2.260892 0.000000 8 N 4.822423 6.672088 0.000000 9 N 9.773413 11.989322 7.608860 0.000000 10 C 1.318526 1.356297 6.124554 10.821531 0.000000 11 C 2.202711 1.316014 5.755365 11.718517 2.080451 12 C 2.434902 3.585358 3.287481 9.919638 3.462243 13 C 3.212625 4.412422 2.960522 9.977625 4.228648 14 C 4.648254 5.820815 2.465670 10.013751 5.718325 15 C 5.700041 6.886224 3.136591 10.290183 6.731167 16 C 4.954243 6.458873 1.300605 8.866873 6.173873 17 C 6.426318 8.089213 2.300859 7.743877 7.684719 18 C 5.701518 7.599846 1.376120 6.844969 7.008461 19 C 8.845067 11.070731 6.467126 1.158867 9.948475 20 C 6.175043 8.263954 2.455389 5.378910 7.470343 21 C 7.143050 9.194680 3.725378 4.819616 8.395206 22 C 7.890849 10.021636 4.864662 3.500805 9.095959 23 C 7.788671 10.009665 5.071725 2.586678 8.964425 24 C 6.908389 9.160184 4.231003 3.503762 8.101054 25 C 6.047953 8.253958 2.852555 4.823023 7.313265 26 C 3.666687 4.168507 4.417996 11.335187 4.292094 27 C 4.046950 4.521999 5.181524 11.559977 4.496367 28 C 5.021866 4.951592 6.523581 12.887435 5.169336 29 C 5.617358 5.085147 7.186253 13.940734 5.637034 30 C 5.345950 4.762604 6.661579 13.763200 5.468623 31 C 4.422221 4.293342 5.338259 12.521779 4.818341 32 H 2.093362 2.143891 6.849360 10.830967 1.077111 33 H 3.225295 2.145101 6.092644 12.481340 3.138543 34 H 3.441185 5.353399 2.001064 8.161755 4.678467 35 H 5.075271 5.883975 3.315425 10.918080 6.020531 36 H 7.312422 8.950443 3.339673 7.700189 8.550487 37 H 7.507305 9.423812 4.067259 5.621164 8.739547 38 H 8.739340 10.821800 5.822281 3.478930 9.910399 39 H 7.118789 9.376345 4.866750 3.484937 8.245021 40 H 5.548947 7.730792 2.497085 5.636261 6.806256 41 H 3.979533 4.870710 4.937485 10.789143 4.540049 42 H 6.530794 5.772597 8.255028 14.950426 6.406841 43 H 6.101664 5.247176 7.413232 14.648390 6.134200 44 H 3.278208 3.907052 3.767493 10.646649 4.105195 45 H 2.596550 4.192451 2.685320 8.939489 3.798378 46 H 5.619708 7.053534 2.930190 9.537890 6.699499 47 H 6.658084 7.845083 3.443719 10.479569 7.723106 48 H 5.901774 6.797163 4.136754 11.234232 6.777464 11 12 13 14 15 11 C 0.000000 12 C 2.507493 0.000000 13 C 3.426939 1.547503 0.000000 14 C 4.698550 2.530397 1.561129 0.000000 15 C 5.861104 3.896546 2.548969 1.529006 0.000000 16 C 5.369035 2.891654 2.505609 1.499202 2.477742 17 C 7.061184 4.642936 4.775898 3.903957 4.685749 18 C 6.700546 4.260870 4.244027 3.657667 4.329551 19 C 10.726441 8.843499 8.896627 8.886680 9.195247 20 C 7.537189 5.240657 5.257458 4.914581 5.441769 21 C 8.495620 6.283396 6.501570 6.128398 6.734156 22 C 9.452822 7.360919 7.564890 7.319993 7.836864 23 C 9.557514 7.552624 7.597667 7.512105 7.872108 24 C 8.716479 6.711564 6.566856 6.564448 6.804938 25 C 7.673533 5.513258 5.313576 5.206449 5.503883 26 C 3.272106 2.526763 1.516911 2.515673 3.005901 27 C 3.979678 3.630198 2.524335 3.557450 3.574426 28 C 4.563796 4.767140 3.792832 4.698192 4.578840 29 C 4.595422 5.104092 4.332911 5.070867 5.084127 30 C 3.987305 4.385669 3.832032 4.403618 4.703267 31 C 3.276387 3.084968 2.547517 3.130451 3.707537 32 H 3.119893 4.447628 5.127864 6.640190 7.571822 33 H 1.077384 2.827670 3.677450 4.707320 5.882589 34 H 4.652848 2.617255 1.920181 2.505692 3.040649 35 H 4.650623 2.758516 2.158494 1.090113 2.155236 36 H 7.931858 5.585974 5.826700 4.937436 5.690532 37 H 8.646729 6.439036 6.792874 6.298269 7.021401 38 H 10.263898 8.222178 8.525291 8.251432 8.816783 39 H 9.039335 7.172818 6.907069 7.035372 7.137391 40 H 7.155865 5.029544 4.594379 4.575021 4.723034 41 H 4.471113 3.882941 2.718491 3.785193 3.665335 42 H 5.418765 6.151035 5.412202 6.114644 6.041177 43 H 4.457496 5.044655 4.676066 5.090824 5.453519 44 H 2.653067 1.086915 2.180419 2.667932 4.137288 45 H 3.279074 1.087603 2.157068 2.840149 4.205569 46 H 6.161891 4.167623 2.765959 2.155793 1.088097 47 H 6.755827 4.689156 3.499580 2.165697 1.088619 48 H 5.811346 4.236012 2.803071 2.164681 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.425410 0.000000 18 C 2.222775 1.367128 0.000000 19 C 7.717339 6.598692 5.686108 0.000000 20 C 3.586004 2.530526 1.466151 4.220047 0.000000 21 C 4.711681 3.019425 2.496237 3.709493 1.398137 22 C 5.962642 4.395018 3.763841 2.447143 2.416661 23 C 6.306149 5.195537 4.258303 1.427813 2.792236 24 C 5.521383 4.933845 3.752536 2.448201 2.416609 25 C 4.140994 3.756437 2.478202 3.711443 1.397559 26 C 3.835266 6.192555 5.728591 10.280593 6.745022 27 C 4.832324 7.195246 6.543432 10.566941 7.381754 28 C 6.074867 8.472253 7.887049 11.912205 8.757767 29 C 6.521071 8.908565 8.512575 12.927073 9.528912 30 C 5.824397 8.126206 7.909460 12.702176 9.051467 31 C 4.494980 6.773404 6.558166 11.442460 7.717279 32 H 7.039823 8.459051 7.685554 10.041050 7.979470 33 H 5.485207 7.208770 7.030513 11.452476 8.019826 34 H 2.503649 4.249302 3.238410 7.107531 3.831384 35 H 2.116673 4.255869 4.324773 9.777414 5.690272 36 H 3.480404 1.076056 2.205487 6.594698 2.930947 37 H 4.819556 2.726489 2.720138 4.572629 2.154179 38 H 6.850000 5.056391 4.635802 2.664717 3.396907 39 H 6.159559 5.870824 4.619178 2.667141 3.396641 40 H 3.755860 4.023297 2.673797 4.583905 2.142620 41 H 4.855595 7.116031 6.287209 9.838417 6.944580 42 H 7.578585 9.968318 9.584857 13.950862 10.597862 43 H 6.467108 8.670228 8.595817 13.570308 9.808509 44 H 3.050651 4.666853 4.602590 9.546734 5.747199 45 H 2.621848 3.920343 3.444848 7.860532 4.307030 46 H 2.745747 4.790406 4.148544 8.479551 5.022501 47 H 2.700176 4.528982 4.396958 9.376831 5.560221 48 H 3.427233 5.715114 5.378400 10.156580 6.479544 21 22 23 24 25 21 C 0.000000 22 C 1.381194 0.000000 23 C 2.404696 1.398172 0.000000 24 C 2.780672 2.419161 1.396987 0.000000 25 C 2.407824 2.781466 2.405197 1.382456 0.000000 26 C 8.010443 9.054313 9.017917 7.917482 6.705572 27 C 8.711337 9.629385 9.397466 8.181059 7.086249 28 C 10.088219 11.011389 10.762530 9.527839 8.452545 29 C 10.816231 11.836505 11.716787 10.542350 9.389629 30 C 10.267548 11.381440 11.422413 10.346396 9.112527 31 C 8.909747 10.042608 10.138067 9.111320 7.850433 32 H 8.859766 9.422986 9.178467 8.326482 7.691836 33 H 8.965835 10.018732 10.224583 9.407364 8.281623 34 H 5.161858 6.039021 5.864705 4.735531 3.559321 35 H 6.795794 8.059338 8.379485 7.516665 6.144858 36 H 2.916148 4.237658 5.263257 5.278202 4.283540 37 H 1.081002 2.127648 3.379902 3.861484 3.391662 38 H 2.141451 1.080256 2.149756 3.396617 3.861688 39 H 3.860971 3.396955 2.148863 1.080315 2.142152 40 H 3.384470 3.861224 3.385783 2.138434 1.079798 41 H 8.297456 9.103386 8.738239 7.465184 6.468023 42 H 11.891430 12.903195 12.758013 11.564111 10.430523 43 H 10.972635 12.136853 12.263517 11.238038 9.974268 44 H 6.687992 7.863550 8.214868 7.471953 6.225754 45 H 5.276138 6.330543 6.569929 5.821117 4.656996 46 H 6.378089 7.351713 7.219055 6.058811 4.838051 47 H 6.761588 7.902704 8.040238 7.066827 5.765419 48 H 7.788485 8.875645 8.857918 7.737291 6.466782 26 27 28 29 30 26 C 0.000000 27 C 1.390842 0.000000 28 C 2.398655 1.382612 0.000000 29 C 2.816027 2.424465 1.382412 0.000000 30 C 2.437074 2.783414 2.377692 1.387731 0.000000 31 C 1.389658 2.373258 2.711950 2.385199 1.380110 32 H 5.183491 5.182821 5.782352 6.348289 6.342699 33 H 3.340237 4.224858 4.646635 4.370498 3.508221 34 H 3.183017 3.590407 4.972396 5.854282 5.615973 35 H 2.705437 3.936473 4.874055 4.942963 4.030480 36 H 7.235961 8.264002 9.534044 9.935010 9.104287 37 H 8.304161 9.142876 10.501392 11.113244 10.441435 38 H 10.027469 10.649616 12.032218 12.824563 12.320939 39 H 8.147576 8.229599 9.529078 10.638414 10.582150 40 H 5.892489 6.152798 7.500150 8.492531 8.311995 41 H 2.140567 1.078112 2.142557 3.396468 3.861432 42 H 3.895370 3.394929 2.139103 1.079619 2.158967 43 H 3.399962 3.862728 3.372343 2.159775 1.079916 44 H 2.887011 4.182730 5.160534 5.220508 4.249729 45 H 3.444928 4.433607 5.670266 6.125476 5.453000 46 H 3.359197 3.616846 4.722811 5.487932 5.324368 47 H 3.998257 4.617604 5.529446 5.916082 5.449248 48 H 2.664535 3.043429 3.800997 4.218034 3.951754 31 32 33 34 35 31 C 0.000000 32 H 5.784924 0.000000 33 H 2.897887 4.150035 0.000000 34 H 4.418031 5.319480 5.200117 0.000000 35 H 2.795797 7.020207 4.412447 3.510863 0.000000 36 H 7.755264 9.303787 8.052680 5.284452 5.196721 37 H 9.066042 9.275585 9.017845 5.699274 6.814712 38 H 10.967954 10.217464 10.811825 7.063277 8.930248 39 H 9.418726 8.366710 9.793680 5.001702 8.048082 40 H 7.106877 7.202991 7.770209 2.753734 5.593363 41 H 3.357589 5.080153 4.917396 3.149792 4.415068 42 H 3.376613 7.039586 5.143384 6.903033 5.941012 43 H 2.128565 7.028478 3.755589 6.533559 4.520532 44 H 2.960268 5.149506 2.562771 3.526834 2.457740 45 H 4.132077 4.662043 3.720874 2.376762 3.251343 46 H 4.351172 7.430385 6.361103 2.581157 3.053565 47 H 4.501217 8.586114 6.690164 3.872756 2.513857 48 H 3.199967 7.619237 5.749624 3.675952 2.478454 36 37 38 39 40 36 H 0.000000 37 H 2.283550 0.000000 38 H 4.694994 2.453450 0.000000 39 H 6.291096 4.941749 4.287088 0.000000 40 H 4.752808 4.282704 4.941461 2.469768 0.000000 41 H 8.189367 8.841149 10.147744 7.409386 5.483257 42 H 10.990030 12.191747 13.895895 11.621826 9.514008 43 H 9.595150 11.060895 13.042055 11.528044 9.220023 44 H 5.530411 6.675712 8.660006 8.024423 5.823788 45 H 4.820570 5.442145 7.169057 6.361053 4.323289 46 H 5.807045 6.822089 8.376480 6.278615 3.953134 47 H 5.430827 6.960017 8.834570 7.472850 5.096759 48 H 6.718930 8.081145 9.867297 7.989600 5.618352 41 42 43 44 45 41 H 0.000000 42 H 4.275929 0.000000 43 H 4.940800 2.519934 0.000000 44 H 4.640669 6.229935 4.702391 0.000000 45 H 4.474393 7.182396 6.118840 1.768792 0.000000 46 H 3.382041 6.440510 6.187225 4.648654 4.319711 47 H 4.731610 6.820510 6.074854 4.775409 4.899777 48 H 3.324441 5.108106 4.707145 4.427838 4.770880 46 47 48 46 H 0.000000 47 H 1.770494 0.000000 48 H 1.767592 1.767883 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393426 0.0703518 0.0656439 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.7057137825 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.6658912284 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65150.chk" B after Tr= 0.000024 0.000016 -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= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3563 3314. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 3124 416. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54787844 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 -0.000000287 0.000000524 -0.000000590 2 9 0.000000965 0.000001063 0.000000254 3 9 0.000000952 0.000000784 0.000000500 4 8 0.000000066 0.000000067 0.000000048 5 7 0.000000866 -0.000000292 0.000000762 6 7 0.000000492 -0.000000419 0.000000914 7 7 0.000001322 -0.000000158 0.000001377 8 7 -0.000000369 -0.000000045 -0.000000413 9 7 -0.000002120 -0.000002329 -0.000000537 10 6 0.000000960 -0.000000521 0.000001105 11 6 0.000001224 0.000000206 0.000000931 12 6 0.000000507 0.000000263 0.000000382 13 6 0.000000370 0.000000117 0.000000105 14 6 0.000000072 0.000000676 -0.000000257 15 6 -0.000000092 0.000000803 -0.000000629 16 6 -0.000000253 0.000000380 -0.000000374 17 6 -0.000000729 0.000000027 -0.000000672 18 6 -0.000000723 -0.000000194 -0.000000529 19 6 -0.000001809 -0.000001855 -0.000000461 20 6 -0.000001006 -0.000000675 -0.000000525 21 6 -0.000001274 -0.000000926 -0.000000518 22 6 -0.000001630 -0.000001301 -0.000000542 23 6 -0.000001553 -0.000001579 -0.000000553 24 6 -0.000001291 -0.000001280 -0.000000485 25 6 -0.000001075 -0.000000797 -0.000000525 26 6 0.000000623 0.000000681 0.000000259 27 6 0.000000689 0.000000588 0.000000258 28 6 0.000001126 0.000000788 0.000000342 29 6 0.000001248 0.000001196 0.000000501 30 6 0.000001296 0.000001277 0.000000371 31 6 0.000001015 0.000000968 0.000000300 32 1 0.000000967 -0.000000835 0.000001397 33 1 0.000001237 0.000000393 0.000000920 34 1 -0.000000138 -0.000000158 -0.000000005 35 1 0.000000333 0.000000906 -0.000000271 36 1 -0.000000866 -0.000000012 -0.000000787 37 1 -0.000001183 -0.000000821 -0.000000611 38 1 -0.000001703 -0.000001525 -0.000000608 39 1 -0.000001392 -0.000001400 -0.000000444 40 1 -0.000000897 -0.000000661 -0.000000413 41 1 0.000000464 0.000000280 0.000000237 42 1 0.000001539 0.000001387 0.000000553 43 1 0.000001531 0.000001513 0.000000452 44 1 0.000000591 0.000000375 0.000000346 45 1 0.000000213 -0.000000149 0.000000304 46 1 -0.000000223 0.000000570 -0.000000560 47 1 -0.000000198 0.000001033 -0.000000831 48 1 0.000000145 0.000001067 -0.000000478 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002329 RMS 0.000000861 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 0.000000034 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= 1.14D-11 DEPred=-1.98D-11 R=-5.74D-01 Trust test=-5.74D-01 RLast= 1.38D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 ITU= -1 0 -1 -1 -1 -1 0 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 0 0 -1 0 0 Eigenvalues --- 0.00173 0.00196 0.00310 0.00371 0.00691 Eigenvalues --- 0.00860 0.01142 0.01376 0.01700 0.01776 Eigenvalues --- 0.01839 0.01878 0.01945 0.02113 0.02127 Eigenvalues --- 0.02183 0.02194 0.02222 0.02231 0.02237 Eigenvalues --- 0.02247 0.02257 0.02267 0.02281 0.02296 Eigenvalues --- 0.02310 0.02319 0.02320 0.02335 0.02404 Eigenvalues --- 0.02503 0.02589 0.02658 0.03770 0.04565 Eigenvalues --- 0.04861 0.05001 0.05392 0.05463 0.05590 Eigenvalues --- 0.05706 0.06019 0.06601 0.06758 0.07133 Eigenvalues --- 0.07617 0.08081 0.08322 0.09526 0.12798 Eigenvalues --- 0.15292 0.15551 0.15887 0.15922 0.15996 Eigenvalues --- 0.16001 0.16001 0.16003 0.16006 0.16021 Eigenvalues --- 0.16031 0.16130 0.16233 0.16700 0.17182 Eigenvalues --- 0.19021 0.19625 0.20968 0.22059 0.22245 Eigenvalues --- 0.22712 0.23006 0.23139 0.23777 0.24111 Eigenvalues --- 0.24488 0.24647 0.24897 0.25001 0.25008 Eigenvalues --- 0.25607 0.25786 0.26023 0.26425 0.27438 Eigenvalues --- 0.29720 0.29863 0.30634 0.30965 0.32535 Eigenvalues --- 0.33769 0.34294 0.34803 0.34988 0.35047 Eigenvalues --- 0.35136 0.35329 0.35526 0.35894 0.35955 Eigenvalues --- 0.35992 0.36022 0.36034 0.36084 0.36179 Eigenvalues --- 0.36504 0.36575 0.36637 0.37341 0.38356 Eigenvalues --- 0.39233 0.41306 0.41933 0.42929 0.43212 Eigenvalues --- 0.43499 0.44250 0.46140 0.46472 0.47200 Eigenvalues --- 0.47266 0.47540 0.48007 0.48353 0.48635 Eigenvalues --- 0.48856 0.50051 0.51082 0.52332 0.52822 Eigenvalues --- 0.53079 0.53695 0.54955 0.56202 0.60955 Eigenvalues --- 0.64658 0.68365 1.29424 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 188 187 186 185 184 183 182 181 180 179 RFO step: Lambda=-2.42553015D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72891031D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004648 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27545 -0.00000 0.00000 -0.00000 -0.00000 3.27545 R2 3.23734 -0.00000 0.00000 -0.00000 -0.00000 3.23734 R3 2.56532 0.00000 0.00000 0.00000 0.00000 2.56532 R4 2.53478 -0.00000 0.00000 -0.00000 -0.00000 2.53478 R5 2.65006 -0.00000 0.00000 -0.00000 -0.00000 2.65006 R6 1.83392 0.00000 0.00000 0.00000 0.00000 1.83392 R7 2.54775 -0.00000 0.00000 -0.00000 -0.00000 2.54774 R8 2.54093 0.00000 0.00000 0.00000 0.00000 2.54093 R9 2.72097 -0.00000 0.00000 -0.00000 -0.00000 2.72097 R10 2.49165 0.00000 0.00000 0.00000 0.00000 2.49165 R11 2.56303 -0.00000 0.00000 -0.00000 -0.00000 2.56303 R12 2.48691 -0.00000 0.00000 -0.00000 -0.00000 2.48691 R13 2.45779 0.00000 0.00000 -0.00000 -0.00000 2.45779 R14 2.60049 0.00000 0.00000 0.00000 0.00000 2.60049 R15 2.18994 0.00000 0.00000 0.00000 0.00000 2.18994 R16 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R17 2.03596 0.00000 0.00000 0.00000 0.00000 2.03596 R18 2.92436 0.00000 0.00000 0.00000 0.00000 2.92436 R19 2.05397 0.00000 0.00000 -0.00000 -0.00000 2.05397 R20 2.05527 0.00000 0.00000 -0.00000 -0.00000 2.05527 R21 2.95011 -0.00000 0.00000 -0.00000 -0.00000 2.95011 R22 2.86655 0.00000 0.00000 0.00000 0.00000 2.86655 R23 2.88940 0.00000 0.00000 0.00000 0.00000 2.88940 R24 2.83308 -0.00000 0.00000 0.00000 0.00000 2.83308 R25 2.06002 -0.00000 0.00000 0.00000 0.00000 2.06002 R26 2.05621 0.00000 0.00000 0.00000 0.00000 2.05621 R27 2.05719 -0.00000 0.00000 -0.00000 -0.00000 2.05719 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58350 0.00000 0.00000 0.00000 0.00000 2.58350 R30 2.03345 -0.00000 0.00000 -0.00000 -0.00000 2.03345 R31 2.77062 0.00000 0.00000 0.00000 0.00000 2.77062 R32 2.69818 0.00000 0.00000 0.00000 0.00000 2.69818 R33 2.64210 0.00000 0.00000 0.00000 0.00000 2.64210 R34 2.64100 0.00000 0.00000 0.00000 0.00000 2.64100 R35 2.61008 0.00000 0.00000 -0.00000 -0.00000 2.61008 R36 2.04280 -0.00000 0.00000 -0.00000 -0.00000 2.04280 R37 2.64216 0.00000 0.00000 0.00000 0.00000 2.64216 R38 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R39 2.63992 0.00000 0.00000 -0.00000 -0.00000 2.63992 R40 2.61246 0.00000 0.00000 0.00000 0.00000 2.61246 R41 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R42 2.04052 -0.00000 0.00000 -0.00000 -0.00000 2.04052 R43 2.62831 0.00000 0.00000 0.00000 0.00000 2.62831 R44 2.62607 0.00000 0.00000 -0.00000 -0.00000 2.62607 R45 2.61276 0.00000 0.00000 -0.00000 -0.00000 2.61276 R46 2.03734 0.00000 0.00000 0.00000 0.00000 2.03734 R47 2.61238 0.00000 0.00000 0.00000 0.00000 2.61238 R48 2.62243 -0.00000 0.00000 -0.00000 -0.00000 2.62243 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60803 0.00000 0.00000 0.00000 0.00000 2.60803 R51 2.04075 -0.00000 0.00000 -0.00000 -0.00000 2.04074 A1 1.56128 -0.00000 0.00000 -0.00000 -0.00000 1.56128 A2 1.86094 0.00000 0.00000 -0.00000 -0.00000 1.86094 A3 1.91584 -0.00000 0.00000 -0.00000 -0.00000 1.91584 A4 2.12337 0.00000 0.00000 0.00000 0.00000 2.12337 A5 2.24138 0.00000 0.00000 -0.00000 -0.00000 2.24138 A6 1.78269 0.00000 0.00000 0.00000 0.00000 1.78269 A7 1.78443 -0.00000 0.00000 -0.00000 -0.00000 1.78443 A8 1.95915 -0.00000 0.00000 0.00000 0.00000 1.95915 A9 2.01394 0.00000 0.00000 -0.00000 -0.00000 2.01394 A10 2.12032 -0.00000 0.00000 -0.00000 -0.00000 2.12032 A11 2.14890 -0.00000 0.00000 0.00000 0.00000 2.14890 A12 1.92785 0.00000 0.00000 -0.00000 -0.00000 1.92785 A13 2.13772 -0.00000 0.00000 -0.00000 -0.00000 2.13772 A14 2.21756 0.00000 0.00000 0.00000 0.00000 2.21756 A15 1.97336 -0.00000 0.00000 -0.00000 -0.00000 1.97336 A16 1.88252 0.00000 0.00000 0.00000 0.00000 1.88252 A17 1.88178 0.00000 0.00000 0.00000 0.00000 1.88178 A18 1.92858 0.00000 0.00000 0.00000 0.00000 1.92858 A19 1.89594 0.00000 0.00000 0.00000 0.00000 1.89594 A20 1.90001 -0.00000 0.00000 -0.00000 -0.00000 1.90001 A21 1.91750 -0.00000 0.00000 0.00000 0.00000 1.91750 A22 1.92777 -0.00000 0.00000 0.00000 0.00000 1.92777 A23 1.86460 0.00000 0.00000 -0.00000 -0.00000 1.86460 A24 1.90196 0.00000 0.00000 0.00000 0.00000 1.90197 A25 1.93875 -0.00000 0.00000 -0.00000 -0.00000 1.93874 A26 1.91326 -0.00000 0.00000 -0.00000 -0.00000 1.91326 A27 1.93988 -0.00000 0.00000 0.00000 0.00000 1.93988 A28 1.91813 0.00000 0.00000 0.00000 0.00000 1.91813 A29 1.87935 0.00000 0.00000 -0.00000 -0.00000 1.87935 A30 1.91655 0.00000 0.00000 -0.00000 -0.00000 1.91655 A31 1.91307 -0.00000 0.00000 -0.00000 -0.00000 1.91307 A32 1.89601 -0.00000 0.00000 -0.00000 -0.00000 1.89601 A33 1.91589 -0.00000 0.00000 -0.00000 -0.00000 1.91589 A34 1.92905 0.00000 0.00000 0.00000 0.00000 1.92905 A35 1.92775 -0.00000 0.00000 -0.00000 -0.00000 1.92775 A36 1.89987 0.00000 0.00000 0.00000 0.00000 1.89987 A37 1.89542 0.00000 0.00000 0.00000 0.00000 1.89543 A38 1.89522 -0.00000 0.00000 -0.00000 -0.00000 1.89522 A39 1.98525 0.00000 0.00000 -0.00000 -0.00000 1.98525 A40 2.14614 -0.00000 0.00000 -0.00000 -0.00000 2.14614 A41 2.15178 -0.00000 0.00000 0.00000 0.00000 2.15178 A42 1.92914 0.00000 0.00000 0.00000 0.00000 1.92914 A43 2.10859 -0.00000 0.00000 -0.00000 -0.00000 2.10859 A44 2.24521 0.00000 0.00000 0.00000 0.00000 2.24521 A45 1.98991 -0.00000 0.00000 -0.00000 -0.00000 1.98990 A46 2.08527 -0.00000 0.00000 -0.00000 -0.00000 2.08527 A47 2.20796 0.00000 0.00000 0.00000 0.00000 2.20796 A48 2.11620 0.00000 0.00000 0.00000 0.00000 2.11620 A49 2.09149 -0.00000 0.00000 0.00000 0.00000 2.09149 A50 2.07549 -0.00000 0.00000 -0.00000 -0.00000 2.07549 A51 2.10840 0.00000 0.00000 0.00000 0.00000 2.10841 A52 2.09659 0.00000 0.00000 0.00000 0.00000 2.09659 A53 2.07806 -0.00000 0.00000 -0.00000 -0.00000 2.07805 A54 2.09106 0.00000 0.00000 0.00000 0.00000 2.09106 A55 2.10181 -0.00000 0.00000 -0.00000 -0.00000 2.10181 A56 2.09028 0.00000 0.00000 -0.00000 -0.00000 2.09028 A57 2.09400 -0.00000 0.00000 -0.00000 -0.00000 2.09400 A58 2.09695 0.00000 0.00000 0.00000 0.00000 2.09695 A59 2.09223 -0.00000 0.00000 -0.00000 -0.00000 2.09222 A60 2.09169 -0.00000 0.00000 0.00000 0.00000 2.09169 A61 2.09049 0.00000 0.00000 0.00000 0.00000 2.09049 A62 2.10100 -0.00000 0.00000 -0.00000 -0.00000 2.10100 A63 2.10747 0.00000 0.00000 0.00000 0.00000 2.10747 A64 2.08015 0.00000 0.00000 0.00000 0.00000 2.08015 A65 2.09555 -0.00000 0.00000 -0.00000 -0.00000 2.09555 A66 2.10181 -0.00000 0.00000 -0.00000 -0.00000 2.10180 A67 2.13590 0.00000 0.00000 0.00000 0.00000 2.13590 A68 2.04547 -0.00000 0.00000 -0.00000 -0.00000 2.04547 A69 2.08975 0.00000 0.00000 0.00000 0.00000 2.08975 A70 2.08893 -0.00000 0.00000 -0.00000 -0.00000 2.08893 A71 2.10449 -0.00000 0.00000 -0.00000 -0.00000 2.10449 A72 2.07042 0.00000 0.00000 0.00000 0.00000 2.07042 A73 2.07429 0.00000 0.00000 0.00000 0.00000 2.07429 A74 2.13847 -0.00000 0.00000 -0.00000 -0.00000 2.13847 A75 2.06400 0.00000 0.00000 0.00000 0.00000 2.06400 A76 2.09697 -0.00000 0.00000 -0.00000 -0.00000 2.09697 A77 2.12219 -0.00000 0.00000 -0.00000 -0.00000 2.12219 A78 2.07743 0.00000 0.00000 -0.00000 -0.00000 2.07743 A79 2.12314 -0.00000 0.00000 -0.00000 -0.00000 2.12314 A80 2.08261 0.00000 0.00000 0.00000 0.00000 2.08261 A81 2.07537 0.00000 0.00000 0.00000 0.00000 2.07537 A82 2.05636 -0.00000 0.00000 -0.00000 -0.00000 2.05636 A83 2.15123 0.00000 0.00000 0.00000 0.00000 2.15123 A84 3.14006 0.00000 0.00000 0.00000 0.00000 3.14006 A85 3.14321 0.00000 0.00000 0.00000 0.00000 3.14322 D1 -0.00011 -0.00000 0.00000 -0.00000 -0.00000 -0.00011 D2 3.13486 -0.00000 0.00000 -0.00001 -0.00001 3.13485 D3 0.00582 0.00000 0.00000 0.00000 0.00000 0.00582 D4 -3.11403 0.00000 0.00000 -0.00001 -0.00001 -3.11403 D5 1.19292 0.00000 0.00000 -0.00001 -0.00001 1.19292 D6 -0.90578 -0.00000 0.00000 -0.00001 -0.00001 -0.90579 D7 -2.98556 -0.00000 0.00000 -0.00001 -0.00001 -2.98557 D8 0.00637 -0.00000 0.00000 -0.00000 -0.00000 0.00637 D9 3.07665 -0.00000 0.00000 0.00000 0.00000 3.07666 D10 -0.00848 0.00000 0.00000 0.00000 0.00000 -0.00848 D11 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0.00000 0.00000 0.00000 -0.00302 D121 3.11986 0.00000 0.00000 0.00000 0.00000 3.11986 D122 0.00151 0.00000 0.00000 0.00000 0.00000 0.00151 D123 -0.01739 0.00000 0.00000 0.00000 0.00000 -0.01739 D124 -3.13574 -0.00000 0.00000 -0.00000 -0.00000 -3.13574 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000293 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-1.903537D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901160 8.086270 6.690732 2 9 0 -1.728362 11.014393 3.034134 3 9 0 2.309219 9.219927 -0.088463 4 8 0 1.183018 8.321551 4.465787 5 7 0 1.082117 11.276526 4.991509 6 7 0 2.353315 11.065650 5.388063 7 7 0 2.189135 12.999824 4.228905 8 7 0 -0.473194 7.322546 6.508633 9 7 0 3.562771 4.013021 12.045131 10 6 0 2.973067 12.125769 4.907890 11 6 0 1.006485 12.426890 4.299480 12 6 0 0.044196 10.308587 5.234527 13 6 0 0.064048 9.132850 4.228538 14 6 0 -1.251574 8.307425 4.386447 15 6 0 -1.243553 7.077589 3.477986 16 6 0 -1.419513 7.883125 5.814513 17 6 0 -2.169799 7.365883 8.062210 18 6 0 -0.873575 7.026027 7.791395 19 6 0 2.812871 4.525996 11.325770 20 6 0 0.072002 6.389153 8.713282 21 6 0 -0.186757 6.321705 10.085609 22 6 0 0.705700 5.710447 10.944433 23 6 0 1.886745 5.156839 10.440910 24 6 0 2.159088 5.225070 9.072427 25 6 0 1.257305 5.835989 8.221105 26 6 0 0.181198 9.636754 2.802572 27 6 0 1.215621 9.197564 1.983107 28 6 0 1.303574 9.659250 0.682828 29 6 0 0.394436 10.553034 0.148337 30 6 0 -0.638783 11.002668 0.958327 31 6 0 -0.723224 10.538860 2.255422 32 1 0 4.028642 12.277089 5.059649 33 1 0 0.081401 12.794391 3.887268 34 1 0 1.035044 7.887694 5.321170 35 1 0 -2.084298 8.956786 4.115802 36 1 0 -2.728259 7.215755 8.969668 37 1 0 -1.085773 6.764755 10.490631 38 1 0 0.501006 5.664346 12.004117 39 1 0 3.072653 4.797776 8.685259 40 1 0 1.460769 5.884282 7.161750 41 1 0 1.945476 8.504553 2.369596 42 1 0 0.500676 10.889583 -0.871970 43 1 0 -1.373823 11.707998 0.599938 44 1 0 -0.910508 10.826679 5.195706 45 1 0 0.187965 9.910932 6.236566 46 1 0 -0.384000 6.452766 3.711910 47 1 0 -2.151534 6.493607 3.618082 48 1 0 -1.181212 7.376840 2.433268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829085 0.000000 3 F 8.625004 5.410432 0.000000 4 O 4.656850 4.216297 4.776672 0.000000 5 N 5.378809 3.434942 5.616181 3.003072 0.000000 6 N 6.179251 4.712080 5.779357 3.122541 1.348208 7 N 7.490974 4.551505 5.739487 4.791098 2.185591 8 N 2.551755 5.222769 7.406993 2.813231 4.511609 9 N 9.329702 12.578288 13.263007 9.037317 10.424285 10 C 7.348647 5.181655 5.817916 4.227505 2.074583 11 C 6.311002 3.328008 5.588897 4.112496 1.344605 12 C 3.966654 2.912362 5.886402 2.415821 1.439876 13 C 3.993768 2.859989 4.866710 1.402351 2.492777 14 C 2.842494 3.063291 5.791090 2.435926 3.824628 15 C 3.753243 3.991299 5.470956 2.900249 5.032948 16 C 1.733293 4.198896 7.108840 2.963857 4.295423 17 C 1.713126 6.228004 9.483277 5.008887 5.941152 18 C 2.539031 6.266518 8.776989 4.119178 5.452599 19 C 8.173695 11.466181 12.351978 8.007623 9.417432 20 C 3.976256 7.542338 9.512577 4.796846 6.225619 21 C 4.691148 8.609365 10.869284 6.120300 7.218736 22 C 6.062009 9.830022 11.688136 7.001326 8.158446 23 C 6.750514 10.111393 11.294019 6.797995 8.233709 24 C 6.282122 9.224397 9.995165 5.635782 7.377932 25 C 4.969772 7.914211 9.033630 4.503993 6.329330 26 C 5.198337 2.365994 3.613904 2.345141 2.879575 27 C 6.351739 3.615600 2.342618 2.632899 3.659288 28 C 7.499930 4.069114 1.341349 4.014318 4.607533 29 C 7.729735 3.612056 2.345132 4.923592 4.944964 30 C 6.817931 2.344418 3.600646 4.775942 4.393525 31 C 5.516391 1.357507 4.053282 3.665506 3.359997 32 H 8.261087 6.232192 6.229422 4.908821 3.112520 33 H 6.238708 2.677961 5.791926 4.642687 2.127133 34 H 4.172389 4.758486 5.715111 0.970468 3.405153 35 H 2.838190 2.351689 6.086713 3.346844 4.021721 36 H 2.445658 7.117584 10.556639 6.066780 6.843579 37 H 4.413759 8.606491 11.378535 6.623426 7.436139 38 H 6.758144 10.679591 12.733510 8.021988 9.000606 39 H 7.104842 9.676326 9.854768 5.813059 7.718822 40 H 4.908873 7.316133 8.025707 3.644948 5.824913 41 H 6.506693 4.498666 2.585754 2.238045 3.911988 42 H 8.753599 4.499093 2.583111 5.962552 5.904929 43 H 7.248961 2.555797 4.497688 5.740231 5.050120 44 H 3.702382 2.318731 6.393022 3.345340 2.052953 45 H 3.616399 3.891722 6.706951 2.579132 2.052930 46 H 4.228216 4.803658 5.417882 2.552692 5.201493 47 H 3.541142 4.577944 6.408558 3.896052 5.934569 48 H 4.646236 3.727224 4.683931 3.257790 5.184092 6 7 8 9 10 6 N 0.000000 7 N 2.260892 0.000000 8 N 4.822411 6.672079 0.000000 9 N 9.773377 11.989282 7.608861 0.000000 10 C 1.318526 1.356297 6.124544 10.821489 0.000000 11 C 2.202711 1.316014 5.755357 11.718484 2.080451 12 C 2.434902 3.585358 3.287473 9.919619 3.462243 13 C 3.212625 4.412424 2.960517 9.977616 4.228649 14 C 4.648254 5.820817 2.465672 10.013753 5.718325 15 C 5.700042 6.886225 3.136603 10.290203 6.731168 16 C 4.954246 6.458877 1.300604 8.866874 6.173876 17 C 6.426344 8.089241 2.300858 7.743881 7.684746 18 C 5.701523 7.599853 1.376120 6.844971 7.008467 19 C 8.845034 11.070696 6.467126 1.158867 9.948437 20 C 6.175037 8.263949 2.455389 5.378911 7.470337 21 C 7.143102 9.194733 3.725384 4.819617 8.395262 22 C 7.890886 10.021673 4.864666 3.500806 9.095997 23 C 7.788645 10.009638 5.071725 2.586678 8.964396 24 C 6.908302 9.160099 4.230999 3.503763 8.100961 25 C 6.047869 8.253878 2.852549 4.823024 7.313177 26 C 3.666688 4.168511 4.417994 11.335179 4.292096 27 C 4.046951 4.522004 5.181522 11.559970 4.496370 28 C 5.021867 4.951598 6.523579 12.887427 5.169339 29 C 5.617358 5.085152 7.186251 13.940725 5.637036 30 C 5.345950 4.762608 6.661578 13.763191 5.468625 31 C 4.422221 4.293345 5.338258 12.521770 4.818343 32 H 2.093362 2.143891 6.849349 10.830919 1.077111 33 H 3.225294 2.145101 6.092636 12.481310 3.138543 34 H 3.441179 5.353395 2.001060 8.161749 4.678462 35 H 5.075269 5.883976 3.315424 10.918079 6.020530 36 H 7.312454 8.950478 3.339673 7.700197 8.550520 37 H 7.507411 9.423922 4.067271 5.621162 8.739659 38 H 8.739410 10.821872 5.822288 3.478931 9.910474 39 H 7.118651 9.376208 4.866744 3.484938 8.244872 40 H 5.548799 7.730656 2.497074 5.636261 6.806107 41 H 3.979534 4.870715 4.937482 10.789136 4.540053 42 H 6.530795 5.772602 8.255027 14.950418 6.406844 43 H 6.101665 5.247179 7.413231 14.648381 6.134202 44 H 3.278208 3.907051 3.767488 10.646632 4.105195 45 H 2.596550 4.192450 2.685310 8.939468 3.798378 46 H 5.619704 7.053529 2.930211 9.537920 6.699494 47 H 6.658083 7.845085 3.443726 10.479586 7.723107 48 H 5.901780 6.797169 4.136766 11.234258 6.777470 11 12 13 14 15 11 C 0.000000 12 C 2.507493 0.000000 13 C 3.426941 1.547503 0.000000 14 C 4.698552 2.530397 1.561129 0.000000 15 C 5.861104 3.896547 2.548969 1.529006 0.000000 16 C 5.369040 2.891659 2.505610 1.499202 2.477742 17 C 7.061211 4.642960 4.775907 3.903956 4.685739 18 C 6.700553 4.260878 4.244030 3.657668 4.329554 19 C 10.726411 8.843482 8.896620 8.886682 9.195266 20 C 7.537185 5.240656 5.257458 4.914582 5.441778 21 C 8.495669 6.283436 6.501594 6.128407 6.734156 22 C 9.452856 7.360945 7.564907 7.320000 7.836868 23 C 9.557492 7.552610 7.597661 7.512108 7.872125 24 C 8.716405 6.711512 6.566826 6.564445 6.804966 25 C 7.673462 5.513204 5.313544 5.206445 5.503911 26 C 3.272108 2.526763 1.516911 2.515673 3.005898 27 C 3.979682 3.630198 2.524335 3.557449 3.574422 28 C 4.563799 4.767141 3.792832 4.698191 4.578836 29 C 4.595425 5.104092 4.332911 5.070867 5.084122 30 C 3.987308 4.385669 3.832032 4.403618 4.703262 31 C 3.276389 3.084967 2.547518 3.130451 3.707533 32 H 3.119892 4.447628 5.127865 6.640190 7.571823 33 H 1.077384 2.827669 3.677452 4.707321 5.882588 34 H 4.652844 2.617252 1.920180 2.505694 3.040658 35 H 4.650623 2.758513 2.158494 1.090113 2.155236 36 H 7.931891 5.586000 5.826710 4.937435 5.690519 37 H 8.646829 6.439115 6.792921 6.298284 7.021392 38 H 10.263962 8.222226 8.525320 8.251442 8.816782 39 H 9.039219 7.172736 6.907021 7.035365 7.137428 40 H 7.155744 5.029448 4.594318 4.575012 4.723077 41 H 4.471117 3.882941 2.718491 3.785192 3.665333 42 H 5.418768 6.151035 5.412202 6.114643 6.041171 43 H 4.457498 5.044655 4.676066 5.090825 5.453515 44 H 2.653066 1.086915 2.180420 2.667933 4.137288 45 H 3.279073 1.087603 2.157068 2.840149 4.205572 46 H 6.161886 4.167622 2.765954 2.155793 1.088097 47 H 6.755829 4.689157 3.499580 2.165697 1.088619 48 H 5.811348 4.236014 2.803076 2.164681 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.425409 0.000000 18 C 2.222775 1.367128 0.000000 19 C 7.717341 6.598696 5.686110 0.000000 20 C 3.586005 2.530527 1.466151 4.220049 0.000000 21 C 4.711686 3.019422 2.496238 3.709493 1.398137 22 C 5.962646 4.395017 3.763842 2.447144 2.416661 23 C 6.306150 5.195540 4.258305 1.427813 2.792237 24 C 5.521381 4.933851 3.752537 2.448202 2.416610 25 C 4.140991 3.756443 2.478203 3.711444 1.397559 26 C 3.835267 6.192562 5.728594 10.280586 6.745022 27 C 4.832324 7.195249 6.543433 10.566934 7.381753 28 C 6.074867 8.472256 7.887050 11.912199 8.757767 29 C 6.521072 8.908570 8.512577 12.927066 9.528911 30 C 5.824399 8.126215 7.909464 12.702168 9.051467 31 C 4.494983 6.773415 6.558170 11.442452 7.717279 32 H 7.039825 8.459078 7.685559 10.041007 7.979463 33 H 5.485212 7.208796 7.030520 11.452449 8.019823 34 H 2.503649 4.249306 3.238411 7.107525 3.831383 35 H 2.116673 4.255869 4.324773 9.777413 5.690271 36 H 3.480403 1.076056 2.205488 6.594706 2.930950 37 H 4.819566 2.726481 2.720141 4.572628 2.154180 38 H 6.850005 5.056388 4.635803 2.664717 3.396908 39 H 6.159555 5.870832 4.619178 2.667143 3.396641 40 H 3.755855 4.023306 2.673798 4.583905 2.142620 41 H 4.855592 7.116032 6.287209 9.838412 6.944578 42 H 7.578586 9.968323 9.584859 13.950854 10.597862 43 H 6.467112 8.670239 8.595822 13.570300 9.808510 44 H 3.050658 4.666880 4.602599 9.546719 5.747199 45 H 2.621853 3.920370 3.444856 7.860513 4.307028 46 H 2.745752 4.790404 4.148556 8.479581 5.022520 47 H 2.700171 4.528959 4.396953 9.376847 5.560223 48 H 3.427233 5.715103 5.378405 10.156604 6.479556 21 22 23 24 25 21 C 0.000000 22 C 1.381194 0.000000 23 C 2.404696 1.398172 0.000000 24 C 2.780672 2.419160 1.396987 0.000000 25 C 2.407823 2.781465 2.405197 1.382456 0.000000 26 C 8.010466 9.054330 9.017911 7.917454 6.705543 27 C 8.711358 9.629401 9.397462 8.181032 7.086221 28 C 10.088240 11.011405 10.762525 9.527813 8.452519 29 C 10.816252 11.836522 11.716782 10.542324 9.389603 30 C 10.267571 11.381457 11.422407 10.346369 9.112500 31 C 8.909771 10.042625 10.138062 9.111292 7.850405 32 H 8.859823 9.423027 9.178435 8.326380 7.691742 33 H 8.965880 10.018762 10.224563 9.407299 8.281561 34 H 5.161880 6.039037 5.864700 4.735502 3.559286 35 H 6.795801 8.059343 8.379485 7.516659 6.144851 36 H 2.916142 4.237656 5.263264 5.278215 4.283553 37 H 1.081002 2.127646 3.379901 3.861484 3.391662 38 H 2.141451 1.080256 2.149756 3.396617 3.861687 39 H 3.860971 3.396955 2.148863 1.080315 2.142152 40 H 3.384470 3.861223 3.385782 2.138433 1.079797 41 H 8.297476 9.103401 8.738235 7.465158 6.467995 42 H 11.891451 12.903212 12.758009 11.564085 10.430498 43 H 10.972658 12.136871 12.263512 11.238011 9.974242 44 H 6.688031 7.863576 8.214857 7.471908 6.225707 45 H 5.276182 6.330572 6.569914 5.821060 4.656935 46 H 6.378097 7.351727 7.219082 6.058851 4.838092 47 H 6.761568 7.902692 8.040250 7.066861 5.765454 48 H 7.788490 8.875654 8.857939 7.737322 6.466810 26 27 28 29 30 26 C 0.000000 27 C 1.390843 0.000000 28 C 2.398656 1.382612 0.000000 29 C 2.816027 2.424465 1.382412 0.000000 30 C 2.437074 2.783414 2.377692 1.387731 0.000000 31 C 1.389658 2.373258 2.711950 2.385199 1.380110 32 H 5.183493 5.182824 5.782356 6.348292 6.342701 33 H 3.340240 4.224861 4.646639 4.370502 3.508224 34 H 3.183016 3.590408 4.972397 5.854282 5.615973 35 H 2.705438 3.936474 4.874057 4.942966 4.030483 36 H 7.235969 8.264006 9.534047 9.935016 9.104296 37 H 8.304206 9.142917 10.501432 11.113286 10.441481 38 H 10.027498 10.649644 12.032246 12.824592 12.320969 39 H 8.147528 8.229552 9.529033 10.638368 10.582104 40 H 5.892434 6.152745 7.500101 8.492484 8.311946 41 H 2.140567 1.078112 2.142557 3.396468 3.861432 42 H 3.895370 3.394929 2.139103 1.079619 2.158967 43 H 3.399962 3.862727 3.372343 2.159775 1.079916 44 H 2.887011 4.182730 5.160534 5.220507 4.249728 45 H 3.444928 4.433608 5.670267 6.125476 5.453000 46 H 3.359184 3.616830 4.722793 5.487915 5.324353 47 H 3.998257 4.617603 5.529446 5.916083 5.449251 48 H 2.664537 3.043434 3.800999 4.218031 3.951748 31 32 33 34 35 31 C 0.000000 32 H 5.784925 0.000000 33 H 2.897890 4.150035 0.000000 34 H 4.418031 5.319475 5.200114 0.000000 35 H 2.795799 7.020206 4.412447 3.510863 0.000000 36 H 7.755275 9.303820 8.052711 5.284458 5.196719 37 H 9.066089 9.275701 9.017938 5.699314 6.814726 38 H 10.967984 10.217545 10.811884 7.063303 8.930255 39 H 9.418680 8.366546 9.793577 5.001654 8.048070 40 H 7.106826 7.202832 7.770103 2.753659 5.593351 41 H 3.357589 5.080157 4.917400 3.149792 4.415068 42 H 3.376613 7.039589 5.143387 6.903033 5.941015 43 H 2.128566 7.028479 3.755592 6.533559 4.520536 44 H 2.960267 5.149505 2.562769 3.526831 2.457737 45 H 4.132077 4.662043 3.720872 2.376759 3.251339 46 H 4.351160 7.430380 6.361097 2.581167 3.053565 47 H 4.501220 8.586114 6.690167 3.872759 2.513861 48 H 3.199962 7.619245 5.749623 3.675967 2.478450 36 37 38 39 40 36 H 0.000000 37 H 2.283526 0.000000 38 H 4.694987 2.453448 0.000000 39 H 6.291112 4.941749 4.287088 0.000000 40 H 4.752825 4.282705 4.941461 2.469766 0.000000 41 H 8.189368 8.841186 10.147771 7.409340 5.483201 42 H 10.990035 12.191789 13.895924 11.621781 9.513962 43 H 9.595162 11.060942 13.042086 11.527998 9.219976 44 H 5.530441 6.675790 8.660052 8.024351 5.823708 45 H 4.820600 5.442234 7.169109 6.360966 4.323182 46 H 5.807041 6.822088 8.376487 6.278666 3.953194 47 H 5.430799 6.959978 8.834547 7.472901 5.096822 48 H 6.718916 8.081142 9.867301 7.989639 5.618392 41 42 43 44 45 41 H 0.000000 42 H 4.275929 0.000000 43 H 4.940800 2.519933 0.000000 44 H 4.640669 6.229934 4.702389 0.000000 45 H 4.474394 7.182396 6.118840 1.768791 0.000000 46 H 3.382025 6.440493 6.187211 4.648653 4.319715 47 H 4.731608 6.820512 6.074858 4.775411 4.899777 48 H 3.324450 5.108102 4.707136 4.427836 4.770884 46 47 48 46 H 0.000000 47 H 1.770494 0.000000 48 H 1.767593 1.767883 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393420 0.0703520 0.0656438 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.7055204527 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.6656979056 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65150.chk" B after Tr= -0.000024 -0.000016 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= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 2874 2738. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2606 47. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54787844 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 -0.000000334 0.000000542 -0.000000615 2 9 0.000000990 0.000001056 0.000000252 3 9 0.000001064 0.000000744 0.000000412 4 8 0.000000124 -0.000000036 0.000000107 5 7 0.000000653 0.000000178 0.000000674 6 7 0.000000809 -0.000000570 0.000000865 7 7 0.000001193 -0.000000192 0.000001176 8 7 -0.000000548 -0.000000061 -0.000000263 9 7 -0.000002077 -0.000002253 -0.000000502 10 6 0.000000996 -0.000000574 0.000001344 11 6 0.000001029 0.000000014 0.000001012 12 6 0.000000420 -0.000000032 0.000000351 13 6 0.000000317 0.000000577 0.000000091 14 6 0.000000160 0.000000580 -0.000000317 15 6 -0.000000017 0.000000855 -0.000000515 16 6 -0.000000189 0.000000338 -0.000000421 17 6 -0.000000506 0.000000013 -0.000000647 18 6 -0.000000696 -0.000000276 -0.000000496 19 6 -0.000001892 -0.000002037 -0.000000546 20 6 -0.000001037 -0.000000642 -0.000000577 21 6 -0.000001195 -0.000000891 -0.000000693 22 6 -0.000001454 -0.000001327 -0.000000591 23 6 -0.000001655 -0.000001405 -0.000000555 24 6 -0.000001447 -0.000001238 -0.000000523 25 6 -0.000001129 -0.000000895 -0.000000373 26 6 0.000000736 0.000000584 0.000000195 27 6 0.000000696 0.000000553 0.000000300 28 6 0.000000861 0.000000893 0.000000481 29 6 0.000001365 0.000001160 0.000000440 30 6 0.000001301 0.000001232 0.000000433 31 6 0.000000956 0.000000987 0.000000288 32 1 0.000001031 -0.000000805 0.000001413 33 1 0.000001376 0.000000425 0.000000945 34 1 -0.000000138 -0.000000128 -0.000000063 35 1 0.000000279 0.000000904 -0.000000267 36 1 -0.000000851 -0.000000055 -0.000000715 37 1 -0.000001208 -0.000000740 -0.000000601 38 1 -0.000001677 -0.000001505 -0.000000619 39 1 -0.000001427 -0.000001417 -0.000000402 40 1 -0.000000923 -0.000000675 -0.000000412 41 1 0.000000452 0.000000322 0.000000236 42 1 0.000001538 0.000001385 0.000000568 43 1 0.000001507 0.000001523 0.000000465 44 1 0.000000636 0.000000359 0.000000319 45 1 0.000000239 -0.000000120 0.000000263 46 1 -0.000000277 0.000000579 -0.000000589 47 1 -0.000000252 0.000001023 -0.000000833 48 1 0.000000199 0.000001049 -0.000000494 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002253 RMS 0.000000861 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000197 RMS 0.000000046 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= -1.23D-11 DEPred=-1.90D-11 R= 6.45D-01 Trust test= 6.45D-01 RLast= 1.35D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 ITU= -1 -1 0 -1 -1 -1 -1 0 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00173 0.00196 0.00310 0.00371 0.00691 Eigenvalues --- 0.00860 0.01142 0.01376 0.01700 0.01776 Eigenvalues --- 0.01839 0.01878 0.01945 0.02113 0.02127 Eigenvalues --- 0.02183 0.02194 0.02222 0.02231 0.02237 Eigenvalues --- 0.02247 0.02257 0.02267 0.02281 0.02296 Eigenvalues --- 0.02310 0.02319 0.02320 0.02335 0.02404 Eigenvalues --- 0.02503 0.02589 0.02658 0.03770 0.04565 Eigenvalues --- 0.04861 0.05001 0.05392 0.05463 0.05590 Eigenvalues --- 0.05706 0.06019 0.06601 0.06758 0.07133 Eigenvalues --- 0.07617 0.08081 0.08322 0.09526 0.12798 Eigenvalues --- 0.15292 0.15551 0.15887 0.15922 0.15996 Eigenvalues --- 0.16001 0.16001 0.16003 0.16006 0.16021 Eigenvalues --- 0.16031 0.16130 0.16233 0.16700 0.17182 Eigenvalues --- 0.19021 0.19625 0.20968 0.22059 0.22245 Eigenvalues --- 0.22712 0.23006 0.23139 0.23777 0.24111 Eigenvalues --- 0.24488 0.24647 0.24897 0.25001 0.25008 Eigenvalues --- 0.25607 0.25786 0.26023 0.26425 0.27438 Eigenvalues --- 0.29720 0.29863 0.30634 0.30965 0.32535 Eigenvalues --- 0.33769 0.34294 0.34803 0.34988 0.35047 Eigenvalues --- 0.35136 0.35329 0.35526 0.35894 0.35955 Eigenvalues --- 0.35992 0.36022 0.36034 0.36084 0.36179 Eigenvalues --- 0.36504 0.36575 0.36637 0.37341 0.38356 Eigenvalues --- 0.39233 0.41306 0.41933 0.42929 0.43212 Eigenvalues --- 0.43499 0.44250 0.46140 0.46472 0.47200 Eigenvalues --- 0.47266 0.47540 0.48007 0.48353 0.48635 Eigenvalues --- 0.48856 0.50051 0.51082 0.52332 0.52822 Eigenvalues --- 0.53079 0.53695 0.54955 0.56202 0.60955 Eigenvalues --- 0.64658 0.68365 1.29424 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 189 188 187 186 185 184 183 182 181 180 RFO step: Lambda=-4.65089378D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.41707 0.58293 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002728 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27545 0.00000 0.00000 -0.00000 0.00000 3.27545 R2 3.23734 0.00000 0.00000 0.00000 0.00000 3.23734 R3 2.56532 -0.00000 -0.00000 0.00000 -0.00000 2.56532 R4 2.53478 0.00000 0.00000 -0.00000 0.00000 2.53478 R5 2.65006 0.00000 0.00000 -0.00000 0.00000 2.65006 R6 1.83392 -0.00000 -0.00000 0.00000 -0.00000 1.83392 R7 2.54774 0.00000 0.00000 -0.00000 0.00000 2.54775 R8 2.54093 -0.00000 -0.00000 0.00000 -0.00000 2.54093 R9 2.72097 0.00000 0.00000 -0.00000 0.00000 2.72097 R10 2.49165 -0.00000 -0.00000 0.00000 -0.00000 2.49165 R11 2.56303 0.00000 0.00000 0.00000 0.00000 2.56303 R12 2.48691 -0.00000 0.00000 -0.00000 0.00000 2.48691 R13 2.45779 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000172 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-2.458750D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901151 8.086282 6.690733 2 9 0 -1.728368 11.014383 3.034130 3 9 0 2.309232 9.219942 -0.088457 4 8 0 1.183024 8.321559 4.465790 5 7 0 1.082105 11.276533 4.991512 6 7 0 2.353302 11.065665 5.388068 7 7 0 2.189113 12.999837 4.228908 8 7 0 -0.473191 7.322539 6.508630 9 7 0 3.562759 4.012998 12.045127 10 6 0 2.973049 12.125787 4.907895 11 6 0 1.006467 12.426896 4.299481 12 6 0 0.044189 10.308588 5.234527 13 6 0 0.064049 9.132851 4.228538 14 6 0 -1.251568 8.307418 4.386444 15 6 0 -1.243537 7.077581 3.477986 16 6 0 -1.419509 7.883122 5.814510 17 6 0 -2.169790 7.365896 8.062213 18 6 0 -0.873570 7.026030 7.791395 19 6 0 2.812862 4.525976 11.325767 20 6 0 0.072005 6.389152 8.713281 21 6 0 -0.186733 6.321747 10.085614 22 6 0 0.705721 5.710482 10.944438 23 6 0 1.886740 5.156826 10.440907 24 6 0 2.159062 5.225016 9.072418 25 6 0 1.257282 5.835941 8.221096 26 6 0 0.181200 9.636755 2.802573 27 6 0 1.215629 9.197572 1.983111 28 6 0 1.303582 9.659258 0.682832 29 6 0 0.394440 10.553037 0.148337 30 6 0 -0.638784 11.002664 0.958325 31 6 0 -0.723226 10.538856 2.255420 32 1 0 4.028624 12.277114 5.059656 33 1 0 0.081382 12.794392 3.887267 34 1 0 1.035049 7.887698 5.321171 35 1 0 -2.084295 8.956774 4.115795 36 1 0 -2.728248 7.215773 8.969674 37 1 0 -1.085728 6.764836 10.490640 38 1 0 0.501044 5.664415 12.004126 39 1 0 3.072608 4.797685 8.685245 40 1 0 1.460729 5.884202 7.161736 41 1 0 1.945487 8.504566 2.369601 42 1 0 0.500680 10.889587 -0.871968 43 1 0 -1.373828 11.707990 0.599935 44 1 0 -0.910518 10.826674 5.195704 45 1 0 0.187958 9.910933 6.236566 46 1 0 -0.383983 6.452760 3.711918 47 1 0 -2.151517 6.493597 3.618076 48 1 0 -1.181187 7.376829 2.433268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829073 0.000000 3 F 8.625004 5.410432 0.000000 4 O 4.656846 4.216297 4.776672 0.000000 5 N 5.378790 3.434942 5.616181 3.003072 0.000000 6 N 6.179234 4.712080 5.779356 3.122542 1.348209 7 N 7.490954 4.551504 5.739483 4.791098 2.185591 8 N 2.551755 5.222770 7.406994 2.813234 4.511614 9 N 9.329700 12.578295 13.263011 9.037322 10.424302 10 C 7.348628 5.181654 5.817913 4.227505 2.074583 11 C 6.310982 3.328007 5.588895 4.112496 1.344604 12 C 3.966636 2.912362 5.886402 2.415820 1.439876 13 C 3.993761 2.859988 4.866710 1.402351 2.492777 14 C 2.842495 3.063290 5.791091 2.435926 3.824628 15 C 3.753253 3.991300 5.470959 2.900247 5.032948 16 C 1.733293 4.198893 7.108841 2.963857 4.295421 17 C 1.713126 6.227995 9.483277 5.008883 5.941137 18 C 2.539030 6.266515 8.776989 4.119177 5.452594 19 C 8.173693 11.466187 12.351982 8.007627 9.417448 20 C 3.976255 7.542338 9.512578 4.796846 6.225621 21 C 4.691147 8.609350 10.869273 6.120286 7.218707 22 C 6.062009 9.830012 11.688127 7.001315 8.158426 23 C 6.750512 10.111396 11.294021 6.797998 8.233721 24 C 6.282119 9.224414 9.995180 5.635801 7.377974 25 C 4.969770 7.914227 9.033644 4.504013 6.329372 26 C 5.198331 2.365994 3.613904 2.345141 2.879575 27 C 6.351736 3.615600 2.342618 2.632899 3.659288 28 C 7.499928 4.069113 1.341349 4.014318 4.607532 29 C 7.729731 3.612056 2.345132 4.923592 4.944964 30 C 6.817925 2.344418 3.600646 4.775942 4.393524 31 C 5.516383 1.357507 4.053282 3.665506 3.359997 32 H 8.261069 6.232191 6.229420 4.908822 3.112520 33 H 6.238688 2.677960 5.791924 4.642687 2.127133 34 H 4.172386 4.758486 5.715111 0.970468 3.405157 35 H 2.838190 2.351688 6.086712 3.346844 4.021722 36 H 2.445659 7.117575 10.556639 6.066777 6.843561 37 H 4.413759 8.606461 11.378514 6.623400 7.436082 38 H 6.758144 10.679573 12.733494 8.021971 9.000570 39 H 7.104839 9.676353 9.854793 5.813090 7.718889 40 H 4.908870 7.316163 8.025735 3.644990 5.824986 41 H 6.506692 4.498666 2.585754 2.238046 3.911988 42 H 8.753595 4.499093 2.583111 5.962552 5.904929 43 H 7.248953 2.555797 4.497688 5.740231 5.050120 44 H 3.702361 2.318732 6.393022 3.345339 2.052953 45 H 3.616381 3.891722 6.706950 2.579131 2.052930 46 H 4.228223 4.803662 5.417892 2.552693 5.201496 47 H 3.541161 4.577942 6.408559 3.896053 5.934569 48 H 4.646247 3.727229 4.683929 3.257784 5.184090 6 7 8 9 10 6 N 0.000000 7 N 2.260892 0.000000 8 N 4.822418 6.672084 0.000000 9 N 9.773399 11.989306 7.608861 0.000000 10 C 1.318526 1.356297 6.124550 10.821515 0.000000 11 C 2.202711 1.316014 5.755361 11.718504 2.080451 12 C 2.434902 3.585358 3.287478 9.919630 3.462243 13 C 3.212625 4.412423 2.960520 9.977622 4.228649 14 C 4.648254 5.820816 2.465671 10.013752 5.718325 15 C 5.700042 6.886224 3.136596 10.290192 6.731168 16 C 4.954244 6.458875 1.300605 8.866873 6.173874 17 C 6.426329 8.089225 2.300858 7.743879 7.684730 18 C 5.701520 7.599849 1.376120 6.844970 7.008464 19 C 8.845054 11.070717 6.467126 1.158867 9.948460 20 C 6.175041 8.263952 2.455389 5.378910 7.470341 21 C 7.143072 9.194702 3.725381 4.819617 8.395229 22 C 7.890865 10.021651 4.864664 3.500806 9.095975 23 C 7.788661 10.009654 5.071725 2.586678 8.964413 24 C 6.908353 9.160149 4.231001 3.503762 8.101016 25 C 6.047919 8.253925 2.852552 4.823024 7.313229 26 C 3.666687 4.168509 4.417995 11.335184 4.292095 27 C 4.046950 4.522001 5.181523 11.559974 4.496369 28 C 5.021866 4.951594 6.523580 12.887432 5.169337 29 C 5.617358 5.085149 7.186252 13.940730 5.637034 30 C 5.345949 4.762606 6.661578 13.763197 5.468624 31 C 4.422221 4.293343 5.338259 12.521775 4.818342 32 H 2.093362 2.143891 6.849356 10.830948 1.077111 33 H 3.225294 2.145101 6.092640 12.481328 3.138543 34 H 3.441183 5.353398 2.001062 8.161753 4.678465 35 H 5.075270 5.883975 3.315424 10.918079 6.020531 36 H 7.312436 8.950458 3.339673 7.700192 8.550501 37 H 7.507349 9.423858 4.067264 5.621163 8.739593 38 H 8.739370 10.821830 5.822284 3.478930 9.910430 39 H 7.118732 9.376289 4.866747 3.484937 8.244960 40 H 5.548886 7.730736 2.497080 5.636261 6.806195 41 H 3.979533 4.870712 4.937484 10.789140 4.540051 42 H 6.530794 5.772599 8.255028 14.950423 6.406842 43 H 6.101664 5.247177 7.413232 14.648387 6.134201 44 H 3.278208 3.907051 3.767491 10.646642 4.105195 45 H 2.596550 4.192450 2.685316 8.939480 3.798378 46 H 5.619706 7.053532 2.930199 9.537903 6.699497 47 H 6.658083 7.845084 3.443722 10.479576 7.723106 48 H 5.901777 6.797166 4.136759 11.234243 6.777467 11 12 13 14 15 11 C 0.000000 12 C 2.507492 0.000000 13 C 3.426940 1.547503 0.000000 14 C 4.698551 2.530397 1.561129 0.000000 15 C 5.861104 3.896547 2.548969 1.529006 0.000000 16 C 5.369037 2.891656 2.505609 1.499202 2.477742 17 C 7.061195 4.642946 4.775902 3.903956 4.685745 18 C 6.700549 4.260873 4.244028 3.657667 4.329552 19 C 10.726429 8.843492 8.896624 8.886681 9.195255 20 C 7.537187 5.240656 5.257458 4.914581 5.441773 21 C 8.495640 6.283413 6.501580 6.128402 6.734156 22 C 9.452836 7.360930 7.564897 7.319996 7.836866 23 C 9.557505 7.552618 7.597665 7.512106 7.872115 24 C 8.716449 6.711543 6.566843 6.564447 6.804950 25 C 7.673504 5.513236 5.313562 5.206447 5.503895 26 C 3.272107 2.526763 1.516911 2.515673 3.005900 27 C 3.979680 3.630198 2.524335 3.557449 3.574425 28 C 4.563797 4.767140 3.792832 4.698192 4.578838 29 C 4.595424 5.104092 4.332911 5.070867 5.084125 30 C 3.987306 4.385669 3.832032 4.403618 4.703265 31 C 3.276387 3.084967 2.547517 3.130451 3.707536 32 H 3.119893 4.447628 5.127865 6.640190 7.571822 33 H 1.077384 2.827669 3.677451 4.707320 5.882588 34 H 4.652846 2.617254 1.920180 2.505693 3.040653 35 H 4.650623 2.758514 2.158494 1.090113 2.155236 36 H 7.931872 5.585985 5.826704 4.937435 5.690527 37 H 8.646770 6.439069 6.792893 6.298275 7.021397 38 H 10.263925 8.222198 8.525303 8.251436 8.816783 39 H 9.039287 7.172784 6.907049 7.035369 7.137406 40 H 7.155816 5.029504 4.594354 4.575017 4.723052 41 H 4.471115 3.882941 2.718491 3.785193 3.665334 42 H 5.418767 6.151035 5.412202 6.114644 6.041174 43 H 4.457496 5.044655 4.676066 5.090824 5.453517 44 H 2.653066 1.086915 2.180419 2.667933 4.137288 45 H 3.279073 1.087603 2.157068 2.840149 4.205570 46 H 6.161889 4.167622 2.765956 2.155793 1.088097 47 H 6.755828 4.689157 3.499580 2.165697 1.088619 48 H 5.811347 4.236013 2.803073 2.164681 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.425409 0.000000 18 C 2.222775 1.367128 0.000000 19 C 7.717340 6.598693 5.686109 0.000000 20 C 3.586004 2.530527 1.466151 4.220048 0.000000 21 C 4.711683 3.019423 2.496238 3.709493 1.398137 22 C 5.962644 4.395018 3.763842 2.447144 2.416661 23 C 6.306149 5.195538 4.258304 1.427813 2.792236 24 C 5.521382 4.933847 3.752536 2.448201 2.416609 25 C 4.140992 3.756439 2.478202 3.711444 1.397559 26 C 3.835266 6.192558 5.728592 10.280590 6.745022 27 C 4.832324 7.195247 6.543433 10.566938 7.381754 28 C 6.074867 8.472254 7.887049 11.912203 8.757767 29 C 6.521071 8.908567 8.512576 12.927070 9.528911 30 C 5.824398 8.126210 7.909462 12.702173 9.051467 31 C 4.494981 6.773409 6.558168 11.442457 7.717279 32 H 7.039824 8.459063 7.685557 10.041033 7.979467 33 H 5.485209 7.208780 7.030515 11.452465 8.019825 34 H 2.503649 4.249303 3.238410 7.107529 3.831384 35 H 2.116673 4.255869 4.324773 9.777413 5.690271 36 H 3.480403 1.076056 2.205487 6.594701 2.930948 37 H 4.819560 2.726485 2.720139 4.572629 2.154179 38 H 6.850002 5.056390 4.635802 2.664717 3.396908 39 H 6.159558 5.870827 4.619178 2.667142 3.396641 40 H 3.755858 4.023301 2.673797 4.583905 2.142620 41 H 4.855594 7.116031 6.287209 9.838415 6.944579 42 H 7.578585 9.968320 9.584858 13.950859 10.597862 43 H 6.467110 8.670233 8.595819 13.570305 9.808510 44 H 3.050654 4.666864 4.602594 9.546728 5.747199 45 H 2.621850 3.920354 3.444851 7.860525 4.307030 46 H 2.745750 4.790406 4.148549 8.479564 5.022509 47 H 2.700174 4.528972 4.396956 9.376838 5.560222 48 H 3.427233 5.715109 5.378402 10.156590 6.479549 21 22 23 24 25 21 C 0.000000 22 C 1.381194 0.000000 23 C 2.404696 1.398172 0.000000 24 C 2.780672 2.419160 1.396987 0.000000 25 C 2.407824 2.781466 2.405197 1.382456 0.000000 26 C 8.010452 9.054320 9.017915 7.917471 6.705560 27 C 8.711346 9.629392 9.397464 8.181048 7.086238 28 C 10.088228 11.011396 10.762528 9.527828 8.452534 29 C 10.816240 11.836512 11.716785 10.542339 9.389618 30 C 10.267558 11.381447 11.422411 10.346385 9.112516 31 C 8.909757 10.042615 10.138065 9.111309 7.850421 32 H 8.859790 9.423003 9.178454 8.326440 7.691797 33 H 8.965853 10.018744 10.224575 9.407338 8.281598 34 H 5.161867 6.039028 5.864703 4.735519 3.559306 35 H 6.795797 8.059340 8.379485 7.516662 6.144855 36 H 2.916146 4.237657 5.263260 5.278207 4.283545 37 H 1.081002 2.127647 3.379901 3.861484 3.391662 38 H 2.141451 1.080256 2.149756 3.396617 3.861688 39 H 3.860971 3.396955 2.148863 1.080315 2.142152 40 H 3.384470 3.861224 3.385782 2.138434 1.079798 41 H 8.297464 9.103392 8.738237 7.465173 6.468012 42 H 11.891438 12.903202 12.758012 11.564100 10.430513 43 H 10.972645 12.136860 12.263515 11.238027 9.974258 44 H 6.688008 7.863560 8.214863 7.471935 6.225735 45 H 5.276156 6.330555 6.569923 5.821094 4.656971 46 H 6.378093 7.351719 7.219067 6.058828 4.838069 47 H 6.761579 7.902699 8.040242 7.066841 5.765433 48 H 7.788487 8.875649 8.857927 7.737305 6.466794 26 27 28 29 30 26 C 0.000000 27 C 1.390842 0.000000 28 C 2.398655 1.382612 0.000000 29 C 2.816027 2.424465 1.382412 0.000000 30 C 2.437074 2.783414 2.377692 1.387731 0.000000 31 C 1.389658 2.373258 2.711950 2.385199 1.380110 32 H 5.183492 5.182823 5.782354 6.348290 6.342699 33 H 3.340239 4.224860 4.646637 4.370500 3.508223 34 H 3.183017 3.590407 4.972397 5.854282 5.615973 35 H 2.705438 3.936473 4.874056 4.942964 4.030482 36 H 7.235964 8.264003 9.534045 9.935013 9.104291 37 H 8.304179 9.142893 10.501408 11.113261 10.441454 38 H 10.027481 10.649628 12.032229 12.824575 12.320951 39 H 8.147556 8.229580 9.529059 10.638395 10.582131 40 H 5.892466 6.152776 7.500130 8.492512 8.311975 41 H 2.140567 1.078112 2.142557 3.396468 3.861432 42 H 3.895370 3.394929 2.139103 1.079619 2.158967 43 H 3.399962 3.862728 3.372343 2.159775 1.079916 44 H 2.887011 4.182730 5.160534 5.220508 4.249729 45 H 3.444928 4.433607 5.670266 6.125476 5.453000 46 H 3.359191 3.616839 4.722803 5.487925 5.324361 47 H 3.998257 4.617604 5.529447 5.916083 5.449250 48 H 2.664536 3.043431 3.800998 4.218033 3.951751 31 32 33 34 35 31 C 0.000000 32 H 5.784924 0.000000 33 H 2.897888 4.150035 0.000000 34 H 4.418031 5.319478 5.200116 0.000000 35 H 2.795798 7.020206 4.412447 3.510863 0.000000 36 H 7.755269 9.303801 8.052693 5.284454 5.196720 37 H 9.066062 9.275633 9.017883 5.699291 6.814718 38 H 10.967966 10.217498 10.811849 7.063288 8.930251 39 H 9.418707 8.366643 9.793638 5.001682 8.048077 40 H 7.106856 7.202926 7.770165 2.753703 5.593358 41 H 3.357589 5.080155 4.917398 3.149792 4.415068 42 H 3.376613 7.039587 5.143385 6.903033 5.941013 43 H 2.128565 7.028478 3.755590 6.533559 4.520534 44 H 2.960268 5.149506 2.562770 3.526833 2.457738 45 H 4.132077 4.662043 3.720873 2.376760 3.251341 46 H 4.351167 7.430383 6.361100 2.581161 3.053565 47 H 4.501219 8.586114 6.690166 3.872757 2.513859 48 H 3.199965 7.619241 5.749624 3.675959 2.478452 36 37 38 39 40 36 H 0.000000 37 H 2.283540 0.000000 38 H 4.694991 2.453449 0.000000 39 H 6.291103 4.941749 4.287088 0.000000 40 H 4.752815 4.282704 4.941461 2.469767 0.000000 41 H 8.189367 8.841164 10.147755 7.409367 5.483234 42 H 10.990032 12.191764 13.895907 11.621807 9.513989 43 H 9.595155 11.060914 13.042068 11.528025 9.220004 44 H 5.530424 6.675744 8.660025 8.024394 5.823755 45 H 4.820583 5.442182 7.169079 6.361017 4.323245 46 H 5.807044 6.822089 8.376483 6.278637 3.953160 47 H 5.430815 6.960000 8.834560 7.472871 5.096785 48 H 6.718923 8.081144 9.867299 7.989617 5.618369 41 42 43 44 45 41 H 0.000000 42 H 4.275929 0.000000 43 H 4.940800 2.519933 0.000000 44 H 4.640669 6.229935 4.702390 0.000000 45 H 4.474393 7.182396 6.118840 1.768791 0.000000 46 H 3.382034 6.440502 6.187219 4.648653 4.319713 47 H 4.731609 6.820511 6.074856 4.775410 4.899777 48 H 3.324445 5.108104 4.707141 4.427837 4.770882 46 47 48 46 H 0.000000 47 H 1.770494 0.000000 48 H 1.767593 1.767883 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393424 0.0703519 0.0656439 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.7056227183 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.6658001674 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65150.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= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2609 5. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 3.89D-15 for 2407 1384. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54787844 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 -0.000000323 0.000000523 -0.000000568 2 9 0.000000981 0.000001058 0.000000249 3 9 0.000000998 0.000000767 0.000000464 4 8 0.000000098 0.000000016 0.000000103 5 7 0.000000824 -0.000000177 0.000000799 6 7 0.000000535 -0.000000427 0.000000818 7 7 0.000001424 -0.000000151 0.000001303 8 7 -0.000000495 -0.000000001 -0.000000445 9 7 -0.000002139 -0.000002258 -0.000000560 10 6 0.000000948 -0.000000522 0.000001202 11 6 0.000001116 0.000000043 0.000001007 12 6 0.000000518 0.000000177 0.000000363 13 6 0.000000332 0.000000298 0.000000095 14 6 0.000000093 0.000000640 -0.000000298 15 6 -0.000000052 0.000000842 -0.000000554 16 6 -0.000000102 0.000000296 -0.000000344 17 6 -0.000000758 0.000000041 -0.000000608 18 6 -0.000000689 -0.000000197 -0.000000638 19 6 -0.000001853 -0.000001947 -0.000000509 20 6 -0.000001001 -0.000000694 -0.000000457 21 6 -0.000001255 -0.000000919 -0.000000557 22 6 -0.000001537 -0.000001329 -0.000000588 23 6 -0.000001564 -0.000001521 -0.000000496 24 6 -0.000001339 -0.000001267 -0.000000450 25 6 -0.000001085 -0.000000830 -0.000000516 26 6 0.000000669 0.000000638 0.000000247 27 6 0.000000702 0.000000558 0.000000285 28 6 0.000001032 0.000000820 0.000000385 29 6 0.000001297 0.000001190 0.000000461 30 6 0.000001288 0.000001262 0.000000405 31 6 0.000000968 0.000000993 0.000000300 32 1 0.000000974 -0.000000820 0.000001398 33 1 0.000001243 0.000000440 0.000000899 34 1 -0.000000135 -0.000000134 -0.000000055 35 1 0.000000306 0.000000905 -0.000000271 36 1 -0.000000856 -0.000000033 -0.000000755 37 1 -0.000001190 -0.000000798 -0.000000617 38 1 -0.000001698 -0.000001526 -0.000000618 39 1 -0.000001396 -0.000001397 -0.000000429 40 1 -0.000000907 -0.000000653 -0.000000413 41 1 0.000000461 0.000000297 0.000000239 42 1 0.000001541 0.000001387 0.000000555 43 1 0.000001520 0.000001519 0.000000460 44 1 0.000000591 0.000000371 0.000000330 45 1 0.000000220 -0.000000143 0.000000282 46 1 -0.000000252 0.000000575 -0.000000576 47 1 -0.000000224 0.000001027 -0.000000834 48 1 0.000000171 0.000001059 -0.000000493 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002258 RMS 0.000000860 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000108 RMS 0.000000022 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= -5.00D-12 DEPred=-2.46D-11 R= 2.03D-01 Trust test= 2.03D-01 RLast= 7.90D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 0 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00173 0.00196 0.00310 0.00371 0.00691 Eigenvalues --- 0.00860 0.01142 0.01376 0.01700 0.01776 Eigenvalues --- 0.01839 0.01878 0.01945 0.02113 0.02127 Eigenvalues --- 0.02183 0.02194 0.02222 0.02231 0.02237 Eigenvalues --- 0.02247 0.02257 0.02267 0.02281 0.02296 Eigenvalues --- 0.02310 0.02319 0.02320 0.02335 0.02404 Eigenvalues --- 0.02503 0.02589 0.02658 0.03770 0.04565 Eigenvalues --- 0.04861 0.05001 0.05392 0.05463 0.05590 Eigenvalues --- 0.05706 0.06019 0.06601 0.06758 0.07133 Eigenvalues --- 0.07617 0.08081 0.08322 0.09526 0.12798 Eigenvalues --- 0.15292 0.15551 0.15887 0.15922 0.15996 Eigenvalues --- 0.16001 0.16001 0.16003 0.16006 0.16021 Eigenvalues --- 0.16031 0.16130 0.16233 0.16700 0.17182 Eigenvalues --- 0.19021 0.19625 0.20968 0.22059 0.22245 Eigenvalues --- 0.22712 0.23006 0.23139 0.23777 0.24111 Eigenvalues --- 0.24488 0.24647 0.24897 0.25001 0.25008 Eigenvalues --- 0.25607 0.25786 0.26023 0.26425 0.27438 Eigenvalues --- 0.29720 0.29863 0.30634 0.30965 0.32535 Eigenvalues --- 0.33769 0.34294 0.34803 0.34988 0.35047 Eigenvalues --- 0.35136 0.35329 0.35526 0.35894 0.35955 Eigenvalues --- 0.35992 0.36022 0.36034 0.36084 0.36179 Eigenvalues --- 0.36504 0.36575 0.36637 0.37341 0.38356 Eigenvalues --- 0.39233 0.41306 0.41933 0.42929 0.43212 Eigenvalues --- 0.43499 0.44250 0.46140 0.46472 0.47200 Eigenvalues --- 0.47266 0.47540 0.48007 0.48353 0.48635 Eigenvalues --- 0.48856 0.50051 0.51082 0.52332 0.52822 Eigenvalues --- 0.53079 0.53695 0.54955 0.56202 0.60955 Eigenvalues --- 0.64658 0.68365 1.29424 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 190 189 188 187 186 185 184 183 182 181 RFO step: Lambda=-8.38770900D-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= 1.72891030D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002663 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27545 0.00000 0.00000 0.00000 0.00000 3.27545 R2 3.23734 -0.00000 0.00000 -0.00000 -0.00000 3.23734 R3 2.56532 0.00000 0.00000 0.00000 0.00000 2.56532 R4 2.53478 -0.00000 0.00000 -0.00000 -0.00000 2.53478 R5 2.65006 -0.00000 0.00000 -0.00000 -0.00000 2.65006 R6 1.83392 -0.00000 0.00000 -0.00000 -0.00000 1.83392 R7 2.54775 -0.00000 0.00000 -0.00000 -0.00000 2.54774 R8 2.54093 0.00000 0.00000 0.00000 0.00000 2.54093 R9 2.72097 -0.00000 0.00000 -0.00000 -0.00000 2.72097 R10 2.49165 -0.00000 0.00000 -0.00000 -0.00000 2.49165 R11 2.56303 -0.00000 0.00000 -0.00000 -0.00000 2.56303 R12 2.48691 0.00000 0.00000 0.00000 0.00000 2.48691 R13 2.45779 -0.00000 0.00000 -0.00000 -0.00000 2.45779 R14 2.60049 -0.00000 0.00000 0.00000 0.00000 2.60049 R15 2.18994 -0.00000 0.00000 -0.00000 -0.00000 2.18994 R16 2.03545 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2.61008 -0.00000 0.00000 -0.00000 -0.00000 2.61008 R36 2.04280 -0.00000 0.00000 -0.00000 -0.00000 2.04280 R37 2.64216 0.00000 0.00000 0.00000 0.00000 2.64216 R38 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R39 2.63992 0.00000 0.00000 -0.00000 -0.00000 2.63992 R40 2.61246 0.00000 0.00000 0.00000 0.00000 2.61246 R41 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R42 2.04052 -0.00000 0.00000 -0.00000 -0.00000 2.04052 R43 2.62831 0.00000 0.00000 0.00000 0.00000 2.62831 R44 2.62607 0.00000 0.00000 -0.00000 -0.00000 2.62607 R45 2.61276 0.00000 0.00000 -0.00000 -0.00000 2.61276 R46 2.03734 0.00000 0.00000 0.00000 0.00000 2.03734 R47 2.61238 0.00000 0.00000 0.00000 0.00000 2.61238 R48 2.62243 0.00000 0.00000 -0.00000 -0.00000 2.62243 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60803 0.00000 0.00000 0.00000 0.00000 2.60803 R51 2.04075 0.00000 0.00000 -0.00000 -0.00000 2.04075 A1 1.56128 -0.00000 0.00000 -0.00000 -0.00000 1.56128 A2 1.86094 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00000 -0.01415 D103 -0.00351 -0.00000 0.00000 0.00000 0.00000 -0.00351 D104 3.13152 0.00000 0.00000 0.00000 0.00000 3.13152 D105 0.03077 0.00000 0.00000 0.00000 0.00000 0.03077 D106 -3.13430 0.00000 0.00000 0.00000 0.00000 -3.13430 D107 -3.11498 -0.00000 0.00000 -0.00000 -0.00000 -3.11499 D108 0.00313 -0.00000 0.00000 -0.00000 -0.00000 0.00313 D109 -3.14026 0.00000 0.00000 0.00000 0.00000 -3.14026 D110 -0.00066 0.00000 0.00000 -0.00000 -0.00000 -0.00066 D111 0.00795 -0.00000 0.00000 -0.00000 -0.00000 0.00795 D112 -3.13564 -0.00000 0.00000 -0.00000 -0.00000 -3.13564 D113 -3.13826 -0.00000 0.00000 -0.00000 -0.00000 -3.13826 D114 -0.00363 -0.00000 0.00000 -0.00000 -0.00000 -0.00363 D115 0.00534 -0.00000 0.00000 0.00000 0.00000 0.00534 D116 3.13996 0.00000 0.00000 0.00000 0.00000 3.13996 D117 -0.00564 -0.00000 0.00000 -0.00000 -0.00000 -0.00564 D118 3.13151 -0.00000 0.00000 0.00000 0.00000 3.13151 D119 -3.14016 -0.00000 0.00000 -0.00000 -0.00000 -3.14016 D120 -0.00302 -0.00000 0.00000 0.00000 0.00000 -0.00302 D121 3.11986 0.00000 0.00000 0.00000 0.00000 3.11986 D122 0.00151 0.00000 0.00000 0.00000 0.00000 0.00151 D123 -0.01739 0.00000 0.00000 0.00000 0.00000 -0.01739 D124 -3.13574 0.00000 0.00000 -0.00000 -0.00000 -3.13574 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000168 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-6.097102D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901160 8.086269 6.690731 2 9 0 -1.728363 11.014392 3.034134 3 9 0 2.309219 9.219928 -0.088463 4 8 0 1.183018 8.321552 4.465787 5 7 0 1.082117 11.276526 4.991510 6 7 0 2.353314 11.065649 5.388065 7 7 0 2.189136 12.999823 4.228906 8 7 0 -0.473194 7.322546 6.508633 9 7 0 3.562771 4.013022 12.045131 10 6 0 2.973067 12.125768 4.907892 11 6 0 1.006487 12.426889 4.299480 12 6 0 0.044195 10.308587 5.234527 13 6 0 0.064047 9.132850 4.228537 14 6 0 -1.251574 8.307425 4.386447 15 6 0 -1.243553 7.077589 3.477986 16 6 0 -1.419513 7.883125 5.814513 17 6 0 -2.169799 7.365882 8.062210 18 6 0 -0.873575 7.026027 7.791395 19 6 0 2.812871 4.525996 11.325770 20 6 0 0.072003 6.389153 8.713282 21 6 0 -0.186756 6.321707 10.085609 22 6 0 0.705701 5.710448 10.944433 23 6 0 1.886745 5.156839 10.440910 24 6 0 2.159088 5.225069 9.072427 25 6 0 1.257304 5.835987 8.221104 26 6 0 0.181197 9.636754 2.802572 27 6 0 1.215621 9.197564 1.983108 28 6 0 1.303573 9.659250 0.682828 29 6 0 0.394435 10.553034 0.148336 30 6 0 -0.638784 11.002668 0.958326 31 6 0 -0.723225 10.538860 2.255422 32 1 0 4.028643 12.277088 5.059652 33 1 0 0.081403 12.794391 3.887267 34 1 0 1.035044 7.887695 5.321170 35 1 0 -2.084298 8.956786 4.115802 36 1 0 -2.728259 7.215754 8.969668 37 1 0 -1.085771 6.764758 10.490631 38 1 0 0.501008 5.664349 12.004117 39 1 0 3.072652 4.797774 8.685259 40 1 0 1.460768 5.884279 7.161749 41 1 0 1.945476 8.504554 2.369596 42 1 0 0.500675 10.889583 -0.871970 43 1 0 -1.373824 11.707998 0.599938 44 1 0 -0.910508 10.826679 5.195705 45 1 0 0.187963 9.910932 6.236565 46 1 0 -0.384000 6.452766 3.711910 47 1 0 -2.151534 6.493607 3.618081 48 1 0 -1.181211 7.376840 2.433268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829085 0.000000 3 F 8.625005 5.410433 0.000000 4 O 4.656850 4.216297 4.776672 0.000000 5 N 5.378809 3.434943 5.616181 3.003071 0.000000 6 N 6.179251 4.712081 5.779359 3.122540 1.348208 7 N 7.490975 4.551507 5.739486 4.791096 2.185591 8 N 2.551755 5.222770 7.406993 2.813231 4.511608 9 N 9.329702 12.578289 13.263007 9.037317 10.424284 10 C 7.348646 5.181657 5.817917 4.227504 2.074583 11 C 6.311003 3.328010 5.588895 4.112495 1.344605 12 C 3.966654 2.912362 5.886402 2.415821 1.439876 13 C 3.993768 2.859989 4.866710 1.402351 2.492777 14 C 2.842494 3.063291 5.791090 2.435926 3.824628 15 C 3.753243 3.991299 5.470956 2.900249 5.032948 16 C 1.733293 4.198896 7.108840 2.963857 4.295423 17 C 1.713126 6.228004 9.483277 5.008887 5.941152 18 C 2.539031 6.266518 8.776989 4.119178 5.452598 19 C 8.173694 11.466182 12.351978 8.007623 9.417431 20 C 3.976255 7.542339 9.512577 4.796846 6.225618 21 C 4.691147 8.609364 10.869283 6.120299 7.218734 22 C 6.062009 9.830022 11.688136 7.001325 8.158444 23 C 6.750514 10.111393 11.294019 6.797995 8.233708 24 C 6.282121 9.224398 9.995165 5.635783 7.377932 25 C 4.969772 7.914212 9.033630 4.503994 6.329331 26 C 5.198337 2.365994 3.613904 2.345140 2.879576 27 C 6.351739 3.615600 2.342618 2.632899 3.659288 28 C 7.499930 4.069114 1.341349 4.014317 4.607533 29 C 7.729735 3.612056 2.345132 4.923592 4.944965 30 C 6.817932 2.344418 3.600646 4.775942 4.393526 31 C 5.516391 1.357507 4.053282 3.665506 3.359998 32 H 8.261086 6.232194 6.229424 4.908820 3.112520 33 H 6.238710 2.677962 5.791923 4.642685 2.127133 34 H 4.172389 4.758486 5.715111 0.970468 3.405153 35 H 2.838190 2.351689 6.086713 3.346844 4.021721 36 H 2.445658 7.117585 10.556639 6.066780 6.843579 37 H 4.413758 8.606490 11.378534 6.623425 7.436136 38 H 6.758144 10.679590 12.733509 8.021988 9.000604 39 H 7.104841 9.676327 9.854768 5.813060 7.718823 40 H 4.908873 7.316135 8.025708 3.644949 5.824915 41 H 6.506693 4.498666 2.585754 2.238045 3.911988 42 H 8.753599 4.499093 2.583111 5.962552 5.904930 43 H 7.248961 2.555797 4.497688 5.740231 5.050121 44 H 3.702383 2.318731 6.393021 3.345340 2.052953 45 H 3.616399 3.891722 6.706951 2.579132 2.052930 46 H 4.228216 4.803658 5.417882 2.552692 5.201493 47 H 3.541142 4.577943 6.408558 3.896052 5.934569 48 H 4.646236 3.727224 4.683930 3.257790 5.184091 6 7 8 9 10 6 N 0.000000 7 N 2.260892 0.000000 8 N 4.822410 6.672078 0.000000 9 N 9.773375 11.989279 7.608861 0.000000 10 C 1.318526 1.356297 6.124542 10.821486 0.000000 11 C 2.202711 1.316014 5.755356 11.718483 2.080451 12 C 2.434902 3.585358 3.287473 9.919619 3.462243 13 C 3.212625 4.412424 2.960517 9.977617 4.228649 14 C 4.648254 5.820817 2.465672 10.013753 5.718325 15 C 5.700042 6.886225 3.136603 10.290203 6.731168 16 C 4.954245 6.458877 1.300604 8.866874 6.173875 17 C 6.426342 8.089241 2.300858 7.743881 7.684744 18 C 5.701522 7.599853 1.376120 6.844971 7.008466 19 C 8.845032 11.070694 6.467126 1.158867 9.948434 20 C 6.175035 8.263948 2.455389 5.378911 7.470335 21 C 7.143099 9.194730 3.725384 4.819617 8.395258 22 C 7.890883 10.021670 4.864666 3.500806 9.095994 23 C 7.788643 10.009637 5.071725 2.586678 8.964393 24 C 6.908301 9.160098 4.230999 3.503763 8.100960 25 C 6.047868 8.253877 2.852549 4.823024 7.313176 26 C 3.666689 4.168510 4.417994 11.335179 4.292097 27 C 4.046952 4.522003 5.181522 11.559970 4.496371 28 C 5.021869 4.951597 6.523579 12.887427 5.169340 29 C 5.617360 5.085152 7.186251 13.940725 5.637038 30 C 5.345952 4.762610 6.661578 13.763191 5.468627 31 C 4.422222 4.293346 5.338258 12.521770 4.818344 32 H 2.093362 2.143891 6.849347 10.830915 1.077111 33 H 3.225294 2.145101 6.092637 12.481310 3.138543 34 H 3.441178 5.353393 2.001060 8.161749 4.678460 35 H 5.075269 5.883977 3.315424 10.918078 6.020531 36 H 7.312452 8.950478 3.339673 7.700196 8.550519 37 H 7.507406 9.423919 4.067270 5.621162 8.739655 38 H 8.739406 10.821869 5.822287 3.478930 9.910470 39 H 7.118651 9.376208 4.866744 3.484938 8.244871 40 H 5.548800 7.730656 2.497074 5.636261 6.806107 41 H 3.979535 4.870713 4.937482 10.789136 4.540053 42 H 6.530797 5.772603 8.255027 14.950418 6.406846 43 H 6.101667 5.247181 7.413232 14.648381 6.134204 44 H 3.278208 3.907051 3.767489 10.646632 4.105195 45 H 2.596549 4.192450 2.685310 8.939468 3.798378 46 H 5.619704 7.053529 2.930210 9.537920 6.699494 47 H 6.658083 7.845085 3.443727 10.479587 7.723106 48 H 5.901780 6.797168 4.136766 11.234257 6.777470 11 12 13 14 15 11 C 0.000000 12 C 2.507493 0.000000 13 C 3.426940 1.547503 0.000000 14 C 4.698552 2.530397 1.561129 0.000000 15 C 5.861104 3.896547 2.548969 1.529006 0.000000 16 C 5.369040 2.891659 2.505610 1.499202 2.477742 17 C 7.061212 4.642960 4.775907 3.903956 4.685739 18 C 6.700553 4.260878 4.244030 3.657668 4.329554 19 C 10.726411 8.843482 8.896620 8.886682 9.195266 20 C 7.537185 5.240656 5.257458 4.914582 5.441778 21 C 8.495667 6.283435 6.501593 6.128406 6.734156 22 C 9.452854 7.360945 7.564907 7.320000 7.836868 23 C 9.557491 7.552610 7.597661 7.512107 7.872125 24 C 8.716405 6.711513 6.566827 6.564445 6.804966 25 C 7.673463 5.513205 5.313544 5.206445 5.503910 26 C 3.272108 2.526763 1.516911 2.515673 3.005898 27 C 3.979680 3.630198 2.524335 3.557449 3.574422 28 C 4.563798 4.767141 3.792832 4.698191 4.578835 29 C 4.595425 5.104092 4.332911 5.070867 5.084121 30 C 3.987308 4.385669 3.832032 4.403618 4.703262 31 C 3.276389 3.084967 2.547518 3.130451 3.707533 32 H 3.119892 4.447628 5.127865 6.640190 7.571823 33 H 1.077384 2.827669 3.677451 4.707321 5.882588 34 H 4.652843 2.617252 1.920180 2.505694 3.040658 35 H 4.650624 2.758513 2.158494 1.090114 2.155236 36 H 7.931892 5.586000 5.826710 4.937435 5.690519 37 H 8.646827 6.439113 6.792920 6.298283 7.021392 38 H 10.263960 8.222225 8.525319 8.251442 8.816782 39 H 9.039220 7.172738 6.907022 7.035365 7.137427 40 H 7.155746 5.029450 4.594319 4.575012 4.723076 41 H 4.471115 3.882941 2.718491 3.785192 3.665332 42 H 5.418768 6.151035 5.412202 6.114643 6.041171 43 H 4.457499 5.044655 4.676066 5.090825 5.453514 44 H 2.653066 1.086915 2.180420 2.667934 4.137288 45 H 3.279073 1.087603 2.157068 2.840148 4.205571 46 H 6.161886 4.167622 2.765954 2.155793 1.088097 47 H 6.755829 4.689157 3.499580 2.165697 1.088619 48 H 5.811348 4.236014 2.803075 2.164681 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.425409 0.000000 18 C 2.222775 1.367128 0.000000 19 C 7.717341 6.598695 5.686110 0.000000 20 C 3.586005 2.530527 1.466151 4.220049 0.000000 21 C 4.711685 3.019421 2.496238 3.709493 1.398137 22 C 5.962646 4.395017 3.763842 2.447144 2.416661 23 C 6.306150 5.195540 4.258304 1.427813 2.792237 24 C 5.521381 4.933850 3.752537 2.448202 2.416610 25 C 4.140991 3.756443 2.478203 3.711444 1.397559 26 C 3.835267 6.192562 5.728594 10.280586 6.745022 27 C 4.832323 7.195249 6.543433 10.566934 7.381753 28 C 6.074867 8.472256 7.887050 11.912199 8.757767 29 C 6.521072 8.908570 8.512577 12.927066 9.528911 30 C 5.824400 8.126215 7.909464 12.702168 9.051467 31 C 4.494983 6.773415 6.558170 11.442452 7.717280 32 H 7.039824 8.459076 7.685557 10.041004 7.979460 33 H 5.485213 7.208798 7.030521 11.452449 8.019824 34 H 2.503649 4.249306 3.238411 7.107525 3.831383 35 H 2.116673 4.255869 4.324773 9.777413 5.690271 36 H 3.480403 1.076056 2.205488 6.594705 2.930950 37 H 4.819565 2.726480 2.720140 4.572628 2.154180 38 H 6.850005 5.056388 4.635803 2.664717 3.396908 39 H 6.159555 5.870831 4.619178 2.667142 3.396641 40 H 3.755855 4.023306 2.673798 4.583905 2.142620 41 H 4.855592 7.116032 6.287208 9.838411 6.944578 42 H 7.578586 9.968323 9.584859 13.950854 10.597862 43 H 6.467112 8.670239 8.595822 13.570300 9.808510 44 H 3.050659 4.666881 4.602600 9.546720 5.747200 45 H 2.621852 3.920369 3.444856 7.860514 4.307028 46 H 2.745752 4.790404 4.148555 8.479581 5.022520 47 H 2.700171 4.528959 4.396953 9.376848 5.560224 48 H 3.427233 5.715103 5.378404 10.156603 6.479555 21 22 23 24 25 21 C 0.000000 22 C 1.381194 0.000000 23 C 2.404696 1.398172 0.000000 24 C 2.780672 2.419160 1.396987 0.000000 25 C 2.407823 2.781465 2.405197 1.382456 0.000000 26 C 8.010465 9.054329 9.017911 7.917455 6.705544 27 C 8.711357 9.629401 9.397462 8.181033 7.086222 28 C 10.088239 11.011404 10.762525 9.527813 8.452519 29 C 10.816252 11.836521 11.716782 10.542324 9.389603 30 C 10.267571 11.381457 11.422407 10.346369 9.112501 31 C 8.909770 10.042625 10.138062 9.111293 7.850406 32 H 8.859819 9.423022 9.178431 8.326378 7.691740 33 H 8.965879 10.018762 10.224563 9.407300 8.281562 34 H 5.161879 6.039037 5.864700 4.735502 3.559287 35 H 6.795800 8.059343 8.379485 7.516659 6.144851 36 H 2.916141 4.237655 5.263264 5.278214 4.283552 37 H 1.081002 2.127646 3.379901 3.861484 3.391662 38 H 2.141451 1.080256 2.149756 3.396617 3.861687 39 H 3.860971 3.396955 2.148863 1.080315 2.142152 40 H 3.384470 3.861223 3.385782 2.138433 1.079797 41 H 8.297475 9.103400 8.738234 7.465158 6.467996 42 H 11.891450 12.903211 12.758009 11.564086 10.430499 43 H 10.972658 12.136870 12.263512 11.238012 9.974243 44 H 6.688031 7.863576 8.214858 7.471909 6.225709 45 H 5.276181 6.330571 6.569914 5.821061 4.656936 46 H 6.378097 7.351726 7.219082 6.058851 4.838091 47 H 6.761569 7.902693 8.040251 7.066862 5.765454 48 H 7.788489 8.875654 8.857939 7.737321 6.466810 26 27 28 29 30 26 C 0.000000 27 C 1.390843 0.000000 28 C 2.398656 1.382612 0.000000 29 C 2.816027 2.424465 1.382412 0.000000 30 C 2.437074 2.783414 2.377692 1.387731 0.000000 31 C 1.389658 2.373258 2.711950 2.385199 1.380110 32 H 5.183494 5.182825 5.782358 6.348295 6.342703 33 H 3.340238 4.224859 4.646637 4.370500 3.508223 34 H 3.183016 3.590407 4.972397 5.854282 5.615973 35 H 2.705439 3.936474 4.874058 4.942966 4.030483 36 H 7.235969 8.264006 9.534047 9.935016 9.104297 37 H 8.304205 9.142916 10.501431 11.113285 10.441480 38 H 10.027497 10.649644 12.032245 12.824591 12.320968 39 H 8.147529 8.229553 9.529034 10.638369 10.582105 40 H 5.892435 6.152746 7.500102 8.492485 8.311947 41 H 2.140567 1.078112 2.142557 3.396468 3.861432 42 H 3.895370 3.394929 2.139103 1.079619 2.158967 43 H 3.399962 3.862728 3.372343 2.159775 1.079916 44 H 2.887010 4.182729 5.160533 5.220507 4.249728 45 H 3.444928 4.433608 5.670267 6.125476 5.453000 46 H 3.359185 3.616831 4.722794 5.487916 5.324354 47 H 3.998257 4.617603 5.529446 5.916083 5.449251 48 H 2.664536 3.043433 3.800998 4.218031 3.951747 31 32 33 34 35 31 C 0.000000 32 H 5.784927 0.000000 33 H 2.897889 4.150035 0.000000 34 H 4.418030 5.319473 5.200113 0.000000 35 H 2.795799 7.020207 4.412448 3.510863 0.000000 36 H 7.755275 9.303819 8.052713 5.284457 5.196719 37 H 9.066088 9.275696 9.017937 5.699313 6.814725 38 H 10.967983 10.217539 10.811883 7.063303 8.930255 39 H 9.418681 8.366545 9.793578 5.001655 8.048071 40 H 7.106827 7.202832 7.770104 2.753661 5.593352 41 H 3.357589 5.080157 4.917397 3.149792 4.415068 42 H 3.376613 7.039592 5.143385 6.903033 5.941015 43 H 2.128565 7.028482 3.755591 6.533559 4.520536 44 H 2.960267 5.149506 2.562770 3.526832 2.457738 45 H 4.132077 4.662042 3.720873 2.376759 3.251339 46 H 4.351161 7.430380 6.361097 2.581167 3.053565 47 H 4.501220 8.586114 6.690167 3.872760 2.513860 48 H 3.199961 7.619245 5.749623 3.675967 2.478450 36 37 38 39 40 36 H 0.000000 37 H 2.283526 0.000000 38 H 4.694987 2.453448 0.000000 39 H 6.291111 4.941749 4.287088 0.000000 40 H 4.752825 4.282705 4.941461 2.469766 0.000000 41 H 8.189368 8.841185 10.147770 7.409341 5.483202 42 H 10.990035 12.191788 13.895923 11.621782 9.513963 43 H 9.595162 11.060940 13.042085 11.527999 9.219977 44 H 5.530443 6.675789 8.660052 8.024353 5.823710 45 H 4.820600 5.442231 7.169108 6.360968 4.323185 46 H 5.807041 6.822088 8.376487 6.278665 3.953193 47 H 5.430800 6.959979 8.834548 7.472901 5.096821 48 H 6.718916 8.081141 9.867301 7.989638 5.618391 41 42 43 44 45 41 H 0.000000 42 H 4.275929 0.000000 43 H 4.940800 2.519933 0.000000 44 H 4.640669 6.229934 4.702389 0.000000 45 H 4.474394 7.182397 6.118840 1.768791 0.000000 46 H 3.382026 6.440493 6.187212 4.648653 4.319715 47 H 4.731608 6.820511 6.074857 4.775411 4.899777 48 H 3.324449 5.108102 4.707136 4.427836 4.770883 46 47 48 46 H 0.000000 47 H 1.770494 0.000000 48 H 1.767593 1.767883 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393420 0.0703520 0.0656438 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.7055287633 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.6657062167 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65150.chk" B after Tr= -0.000013 -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= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2388 617. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 2967 2940. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54787844 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 -0.000000293 0.000000534 -0.000000618 2 9 0.000000991 0.000001053 0.000000248 3 9 0.000001050 0.000000749 0.000000423 4 8 0.000000113 -0.000000019 0.000000091 5 7 0.000000660 0.000000161 0.000000646 6 7 0.000000817 -0.000000582 0.000000924 7 7 0.000001123 -0.000000220 0.000001214 8 7 -0.000000488 -0.000000075 -0.000000271 9 7 -0.000002056 -0.000002288 -0.000000481 10 6 0.000001012 -0.000000557 0.000001291 11 6 0.000001067 0.000000088 0.000000978 12 6 0.000000418 -0.000000009 0.000000341 13 6 0.000000323 0.000000509 0.000000088 14 6 0.000000146 0.000000607 -0.000000301 15 6 -0.000000049 0.000000849 -0.000000538 16 6 -0.000000279 0.000000393 -0.000000492 17 6 -0.000000532 0.000000016 -0.000000654 18 6 -0.000000720 -0.000000284 -0.000000413 19 6 -0.000001919 -0.000001973 -0.000000571 20 6 -0.000001047 -0.000000635 -0.000000597 21 6 -0.000001214 -0.000000895 -0.000000656 22 6 -0.000001471 -0.000001331 -0.000000573 23 6 -0.000001626 -0.000001446 -0.000000554 24 6 -0.000001421 -0.000001247 -0.000000512 25 6 -0.000001102 -0.000000890 -0.000000376 26 6 0.000000715 0.000000608 0.000000187 27 6 0.000000685 0.000000565 0.000000293 28 6 0.000000894 0.000000887 0.000000461 29 6 0.000001347 0.000001163 0.000000455 30 6 0.000001301 0.000001235 0.000000434 31 6 0.000000973 0.000000979 0.000000287 32 1 0.000001024 -0.000000815 0.000001414 33 1 0.000001388 0.000000406 0.000000959 34 1 -0.000000138 -0.000000138 -0.000000043 35 1 0.000000301 0.000000894 -0.000000262 36 1 -0.000000843 -0.000000050 -0.000000739 37 1 -0.000001204 -0.000000745 -0.000000601 38 1 -0.000001682 -0.000001503 -0.000000620 39 1 -0.000001428 -0.000001415 -0.000000409 40 1 -0.000000918 -0.000000675 -0.000000431 41 1 0.000000456 0.000000314 0.000000238 42 1 0.000001539 0.000001384 0.000000567 43 1 0.000001512 0.000001520 0.000000464 44 1 0.000000633 0.000000360 0.000000323 45 1 0.000000239 -0.000000126 0.000000292 46 1 -0.000000257 0.000000568 -0.000000583 47 1 -0.000000235 0.000001031 -0.000000834 48 1 0.000000193 0.000001048 -0.000000486 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002288 RMS 0.000000860 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 0.000000040 Search for a local minimum. Step number 191 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 191 DE= 2.73D-12 DEPred=-6.10D-12 R=-4.48D-01 Trust test=-4.48D-01 RLast= 7.57D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 0 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 0 0 Eigenvalues --- 0.00173 0.00196 0.00310 0.00371 0.00691 Eigenvalues --- 0.00860 0.01142 0.01376 0.01700 0.01776 Eigenvalues --- 0.01839 0.01878 0.01945 0.02113 0.02127 Eigenvalues --- 0.02183 0.02194 0.02222 0.02231 0.02237 Eigenvalues --- 0.02247 0.02257 0.02267 0.02281 0.02296 Eigenvalues --- 0.02310 0.02319 0.02320 0.02335 0.02404 Eigenvalues --- 0.02503 0.02589 0.02658 0.03770 0.04565 Eigenvalues --- 0.04861 0.05001 0.05392 0.05463 0.05590 Eigenvalues --- 0.05706 0.06019 0.06601 0.06758 0.07133 Eigenvalues --- 0.07617 0.08081 0.08322 0.09526 0.12798 Eigenvalues --- 0.15292 0.15551 0.15887 0.15922 0.15996 Eigenvalues --- 0.16001 0.16001 0.16003 0.16006 0.16021 Eigenvalues --- 0.16031 0.16130 0.16233 0.16700 0.17182 Eigenvalues --- 0.19021 0.19625 0.20968 0.22059 0.22245 Eigenvalues --- 0.22712 0.23006 0.23139 0.23777 0.24111 Eigenvalues --- 0.24488 0.24647 0.24897 0.25001 0.25008 Eigenvalues --- 0.25607 0.25786 0.26023 0.26425 0.27438 Eigenvalues --- 0.29720 0.29863 0.30634 0.30965 0.32535 Eigenvalues --- 0.33769 0.34294 0.34803 0.34988 0.35047 Eigenvalues --- 0.35136 0.35329 0.35526 0.35894 0.35955 Eigenvalues --- 0.35992 0.36022 0.36034 0.36084 0.36179 Eigenvalues --- 0.36504 0.36575 0.36637 0.37341 0.38356 Eigenvalues --- 0.39233 0.41306 0.41933 0.42929 0.43212 Eigenvalues --- 0.43499 0.44250 0.46140 0.46472 0.47200 Eigenvalues --- 0.47266 0.47540 0.48007 0.48353 0.48635 Eigenvalues --- 0.48856 0.50051 0.51082 0.52332 0.52822 Eigenvalues --- 0.53079 0.53695 0.54955 0.56202 0.60955 Eigenvalues --- 0.64658 0.68365 1.29424 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 191 190 189 188 187 186 185 184 183 182 RFO step: Lambda=-3.31782144D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72891029D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005497 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27545 -0.00000 0.00000 -0.00000 -0.00000 3.27545 R2 3.23734 0.00000 0.00000 0.00000 0.00000 3.23734 R3 2.56532 -0.00000 0.00000 -0.00000 -0.00000 2.56532 R4 2.53478 0.00000 0.00000 0.00000 0.00000 2.53478 R5 2.65006 0.00000 0.00000 0.00000 0.00000 2.65006 R6 1.83392 -0.00000 0.00000 0.00000 0.00000 1.83392 R7 2.54774 0.00000 0.00000 0.00000 0.00000 2.54775 R8 2.54093 -0.00000 0.00000 -0.00000 -0.00000 2.54093 R9 2.72097 0.00000 0.00000 0.00000 0.00000 2.72097 R10 2.49165 -0.00000 0.00000 -0.00000 -0.00000 2.49165 R11 2.56303 0.00000 0.00000 0.00000 0.00000 2.56303 R12 2.48691 -0.00000 0.00000 -0.00000 -0.00000 2.48691 R13 2.45779 0.00000 0.00000 0.00000 0.00000 2.45779 R14 2.60049 -0.00000 0.00000 -0.00000 -0.00000 2.60049 R15 2.18994 0.00000 0.00000 -0.00000 -0.00000 2.18994 R16 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R17 2.03596 -0.00000 0.00000 -0.00000 -0.00000 2.03596 R18 2.92436 -0.00000 0.00000 -0.00000 -0.00000 2.92436 R19 2.05397 -0.00000 0.00000 0.00000 0.00000 2.05397 R20 2.05527 -0.00000 0.00000 0.00000 0.00000 2.05527 R21 2.95011 0.00000 0.00000 0.00000 0.00000 2.95011 R22 2.86655 -0.00000 0.00000 -0.00000 -0.00000 2.86655 R23 2.88940 -0.00000 0.00000 -0.00000 -0.00000 2.88940 R24 2.83308 0.00000 0.00000 -0.00000 -0.00000 2.83308 R25 2.06002 0.00000 0.00000 -0.00000 -0.00000 2.06002 R26 2.05621 -0.00000 0.00000 -0.00000 -0.00000 2.05621 R27 2.05719 0.00000 0.00000 0.00000 0.00000 2.05719 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58350 -0.00000 0.00000 -0.00000 -0.00000 2.58350 R30 2.03345 0.00000 0.00000 0.00000 0.00000 2.03345 R31 2.77062 -0.00000 0.00000 -0.00000 -0.00000 2.77062 R32 2.69818 0.00000 0.00000 0.00000 0.00000 2.69818 R33 2.64210 -0.00000 0.00000 -0.00000 -0.00000 2.64210 R34 2.64100 -0.00000 0.00000 -0.00000 -0.00000 2.64100 R35 2.61008 0.00000 0.00000 0.00000 0.00000 2.61008 R36 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 R37 2.64216 -0.00000 0.00000 -0.00000 -0.00000 2.64216 R38 2.04139 -0.00000 0.00000 -0.00000 -0.00000 2.04139 R39 2.63992 -0.00000 0.00000 0.00000 0.00000 2.63992 R40 2.61246 -0.00000 0.00000 -0.00000 -0.00000 2.61246 R41 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R42 2.04052 0.00000 0.00000 0.00000 0.00000 2.04052 R43 2.62831 -0.00000 0.00000 -0.00000 -0.00000 2.62831 R44 2.62607 -0.00000 0.00000 0.00000 0.00000 2.62607 R45 2.61276 -0.00000 0.00000 0.00000 0.00000 2.61276 R46 2.03734 -0.00000 0.00000 -0.00000 -0.00000 2.03734 R47 2.61238 -0.00000 0.00000 -0.00000 -0.00000 2.61238 R48 2.62243 -0.00000 0.00000 0.00000 0.00000 2.62243 R49 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60803 -0.00000 0.00000 -0.00000 -0.00000 2.60803 R51 2.04075 0.00000 0.00000 0.00000 0.00000 2.04075 A1 1.56128 -0.00000 0.00000 0.00000 0.00000 1.56128 A2 1.86094 -0.00000 0.00000 0.00000 0.00000 1.86094 A3 1.91584 0.00000 0.00000 0.00000 0.00000 1.91584 A4 2.12337 -0.00000 0.00000 -0.00000 -0.00000 2.12337 A5 2.24138 -0.00000 0.00000 -0.00000 -0.00000 2.24138 A6 1.78269 -0.00000 0.00000 -0.00000 -0.00000 1.78269 A7 1.78443 0.00000 0.00000 0.00000 0.00000 1.78443 A8 1.95915 0.00000 0.00000 -0.00000 -0.00000 1.95915 A9 2.01394 -0.00000 0.00000 -0.00000 -0.00000 2.01394 A10 2.12032 0.00000 0.00000 -0.00000 -0.00000 2.12032 A11 2.14890 0.00000 0.00000 0.00000 0.00000 2.14890 A12 1.92785 -0.00000 0.00000 -0.00000 -0.00000 1.92785 A13 2.13772 0.00000 0.00000 0.00000 0.00000 2.13772 A14 2.21756 -0.00000 0.00000 -0.00000 -0.00000 2.21756 A15 1.97336 0.00000 0.00000 0.00000 0.00000 1.97336 A16 1.88252 -0.00000 0.00000 -0.00000 -0.00000 1.88252 A17 1.88178 -0.00000 0.00000 -0.00000 -0.00000 1.88178 A18 1.92858 -0.00000 0.00000 -0.00000 -0.00000 1.92858 A19 1.89594 -0.00000 0.00000 -0.00000 -0.00000 1.89594 A20 1.90001 0.00000 0.00000 0.00000 0.00000 1.90001 A21 1.91750 0.00000 0.00000 -0.00000 -0.00000 1.91750 A22 1.92777 0.00000 0.00000 -0.00000 -0.00000 1.92777 A23 1.86460 -0.00000 0.00000 0.00000 0.00000 1.86460 A24 1.90197 -0.00000 0.00000 -0.00000 -0.00000 1.90196 A25 1.93874 0.00000 0.00000 0.00000 0.00000 1.93875 A26 1.91326 0.00000 0.00000 0.00000 0.00000 1.91326 A27 1.93988 0.00000 0.00000 -0.00000 -0.00000 1.93988 A28 1.91813 -0.00000 0.00000 -0.00000 -0.00000 1.91813 A29 1.87935 -0.00000 0.00000 0.00000 0.00000 1.87935 A30 1.91655 0.00000 0.00000 0.00000 0.00000 1.91655 A31 1.91307 0.00000 0.00000 0.00000 0.00000 1.91307 A32 1.89601 0.00000 0.00000 0.00000 0.00000 1.89601 A33 1.91589 0.00000 0.00000 0.00000 0.00000 1.91589 A34 1.92905 -0.00000 0.00000 -0.00000 -0.00000 1.92905 A35 1.92775 0.00000 0.00000 0.00000 0.00000 1.92775 A36 1.89987 -0.00000 0.00000 -0.00000 -0.00000 1.89987 A37 1.89543 -0.00000 0.00000 -0.00000 -0.00000 1.89542 A38 1.89522 0.00000 0.00000 0.00000 0.00000 1.89522 A39 1.98525 -0.00000 0.00000 0.00000 0.00000 1.98525 A40 2.14614 0.00000 0.00000 0.00000 0.00000 2.14614 A41 2.15178 0.00000 0.00000 -0.00000 -0.00000 2.15178 A42 1.92914 0.00000 0.00000 -0.00000 -0.00000 1.92914 A43 2.10859 0.00000 0.00000 0.00000 0.00000 2.10859 A44 2.24521 -0.00000 0.00000 -0.00000 -0.00000 2.24521 A45 1.98990 -0.00000 0.00000 0.00000 0.00000 1.98991 A46 2.08527 0.00000 0.00000 0.00000 0.00000 2.08527 A47 2.20796 -0.00000 0.00000 -0.00000 -0.00000 2.20796 A48 2.11620 -0.00000 0.00000 -0.00000 -0.00000 2.11620 A49 2.09149 0.00000 0.00000 -0.00000 -0.00000 2.09149 A50 2.07549 0.00000 0.00000 0.00000 0.00000 2.07549 A51 2.10841 -0.00000 0.00000 -0.00000 -0.00000 2.10840 A52 2.09659 -0.00000 0.00000 -0.00000 -0.00000 2.09659 A53 2.07805 0.00000 0.00000 0.00000 0.00000 2.07806 A54 2.09106 -0.00000 0.00000 -0.00000 -0.00000 2.09106 A55 2.10181 0.00000 0.00000 0.00000 0.00000 2.10181 A56 2.09028 0.00000 0.00000 0.00000 0.00000 2.09028 A57 2.09400 0.00000 0.00000 0.00000 0.00000 2.09400 A58 2.09695 -0.00000 0.00000 -0.00000 -0.00000 2.09695 A59 2.09222 0.00000 0.00000 0.00000 0.00000 2.09223 A60 2.09169 0.00000 0.00000 -0.00000 -0.00000 2.09169 A61 2.09049 -0.00000 0.00000 -0.00000 -0.00000 2.09049 A62 2.10100 0.00000 0.00000 0.00000 0.00000 2.10100 A63 2.10747 0.00000 0.00000 -0.00000 -0.00000 2.10747 A64 2.08015 -0.00000 0.00000 -0.00000 -0.00000 2.08015 A65 2.09555 -0.00000 0.00000 0.00000 0.00000 2.09555 A66 2.10180 0.00000 0.00000 0.00000 0.00000 2.10181 A67 2.13590 -0.00000 0.00000 -0.00000 -0.00000 2.13590 A68 2.04547 0.00000 0.00000 0.00000 0.00000 2.04547 A69 2.08975 -0.00000 0.00000 -0.00000 -0.00000 2.08975 A70 2.08893 0.00000 0.00000 0.00000 0.00000 2.08893 A71 2.10449 0.00000 0.00000 0.00000 0.00000 2.10449 A72 2.07042 -0.00000 0.00000 -0.00000 -0.00000 2.07042 A73 2.07429 -0.00000 0.00000 -0.00000 -0.00000 2.07429 A74 2.13847 0.00000 0.00000 0.00000 0.00000 2.13847 A75 2.06400 -0.00000 0.00000 -0.00000 -0.00000 2.06400 A76 2.09697 0.00000 0.00000 0.00000 0.00000 2.09697 A77 2.12219 0.00000 0.00000 0.00000 0.00000 2.12219 A78 2.07743 -0.00000 0.00000 0.00000 0.00000 2.07743 A79 2.12314 0.00000 0.00000 0.00000 0.00000 2.12314 A80 2.08261 -0.00000 0.00000 -0.00000 -0.00000 2.08261 A81 2.07537 -0.00000 0.00000 -0.00000 -0.00000 2.07537 A82 2.05636 0.00000 0.00000 0.00000 0.00000 2.05636 A83 2.15123 0.00000 0.00000 -0.00000 -0.00000 2.15123 A84 3.14006 -0.00000 0.00000 -0.00000 -0.00000 3.14006 A85 3.14322 -0.00000 0.00000 -0.00000 -0.00000 3.14321 D1 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00011 D2 3.13485 0.00000 0.00000 0.00001 0.00001 3.13486 D3 0.00582 -0.00000 0.00000 -0.00000 -0.00000 0.00582 D4 -3.11403 -0.00000 0.00000 0.00001 0.00001 -3.11403 D5 1.19292 -0.00000 0.00000 0.00001 0.00001 1.19293 D6 -0.90579 0.00000 0.00000 0.00001 0.00001 -0.90578 D7 -2.98557 -0.00000 0.00000 0.00001 0.00001 -2.98556 D8 0.00637 0.00000 0.00000 0.00000 0.00000 0.00637 D9 3.07666 0.00000 0.00000 -0.00000 -0.00000 3.07665 D10 -0.00848 0.00000 0.00000 -0.00000 -0.00000 -0.00848 D11 -3.13962 -0.00000 0.00000 -0.00000 -0.00000 -3.13962 D12 -3.07259 0.00000 0.00000 0.00000 0.00000 -3.07259 D13 0.07945 0.00000 0.00000 0.00000 0.00000 0.07946 D14 -1.38410 -0.00000 0.00000 0.00000 0.00000 -1.38410 D15 2.76128 -0.00000 0.00000 0.00000 0.00000 2.76128 D16 0.71209 0.00000 0.00000 0.00000 0.00000 0.71209 D17 1.67181 -0.00000 0.00000 -0.00000 -0.00000 1.67181 D18 -0.46600 -0.00000 0.00000 -0.00000 -0.00000 -0.46600 D19 -2.51518 0.00000 0.00000 -0.00000 -0.00000 -2.51518 D20 -0.00246 -0.00000 0.00000 -0.00000 -0.00000 -0.00246 D21 3.13093 -0.00000 0.00000 -0.00000 -0.00000 3.13092 D22 -0.00238 0.00000 0.00000 0.00000 0.00000 -0.00238 D23 -3.13562 0.00000 0.00000 0.00000 0.00000 -3.13562 D24 0.00638 -0.00000 0.00000 -0.00000 -0.00000 0.00638 D25 3.13693 -0.00000 0.00000 -0.00000 -0.00000 3.13693 D26 -0.00567 -0.00000 0.00000 -0.00000 -0.00000 -0.00567 D27 -3.14060 -0.00000 0.00000 -0.00001 -0.00001 -3.14061 D28 0.01041 -0.00000 0.00000 0.00000 0.00000 0.01041 D29 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-0.00000 -0.00000 -0.00302 D121 3.11986 -0.00000 0.00000 -0.00000 -0.00000 3.11986 D122 0.00151 -0.00000 0.00000 -0.00000 -0.00000 0.00151 D123 -0.01739 -0.00000 0.00000 -0.00000 -0.00000 -0.01739 D124 -3.13574 0.00000 0.00000 0.00000 0.00000 -3.13574 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000347 0.000006 NO RMS Displacement 0.000055 0.000004 NO Predicted change in Energy=-2.611071D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901142 8.086295 6.690736 2 9 0 -1.728375 11.014372 3.034125 3 9 0 2.309245 9.219958 -0.088451 4 8 0 1.183030 8.321566 4.465793 5 7 0 1.082091 11.276541 4.991514 6 7 0 2.353290 11.065680 5.388073 7 7 0 2.189091 12.999850 4.228910 8 7 0 -0.473188 7.322531 6.508626 9 7 0 3.562747 4.012974 12.045123 10 6 0 2.973031 12.125806 4.907900 11 6 0 1.006448 12.426902 4.299482 12 6 0 0.044181 10.308589 5.234527 13 6 0 0.064051 9.132852 4.228538 14 6 0 -1.251562 8.307412 4.386440 15 6 0 -1.243519 7.077572 3.477986 16 6 0 -1.419505 7.883118 5.814508 17 6 0 -2.169781 7.365910 8.062216 18 6 0 -0.873565 7.026032 7.791394 19 6 0 2.812853 4.525956 11.325763 20 6 0 0.072007 6.389150 8.713279 21 6 0 -0.186708 6.321789 10.085619 22 6 0 0.705742 5.710519 10.944443 23 6 0 1.886735 5.156813 10.440905 24 6 0 2.159035 5.224959 9.072409 25 6 0 1.257259 5.835891 8.221087 26 6 0 0.181203 9.636757 2.802573 27 6 0 1.215637 9.197580 1.983114 28 6 0 1.303590 9.659268 0.682835 29 6 0 0.394444 10.553040 0.148338 30 6 0 -0.638785 11.002661 0.958323 31 6 0 -0.723227 10.538852 2.255418 32 1 0 4.028604 12.277139 5.059663 33 1 0 0.081361 12.794392 3.887266 34 1 0 1.035054 7.887702 5.321172 35 1 0 -2.084292 8.956762 4.115787 36 1 0 -2.728236 7.215792 8.969679 37 1 0 -1.085681 6.764920 10.490648 38 1 0 0.501084 5.664486 12.004136 39 1 0 3.072560 4.797590 8.685231 40 1 0 1.460688 5.884120 7.161723 41 1 0 1.945498 8.504579 2.369606 42 1 0 0.500685 10.889591 -0.871967 43 1 0 -1.373832 11.707982 0.599931 44 1 0 -0.910529 10.826668 5.195703 45 1 0 0.187951 9.910934 6.236566 46 1 0 -0.383967 6.452754 3.711927 47 1 0 -2.151499 6.493587 3.618070 48 1 0 -1.181161 7.376818 2.433268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829060 0.000000 3 F 8.625004 5.410432 0.000000 4 O 4.656842 4.216297 4.776673 0.000000 5 N 5.378770 3.434942 5.616180 3.003073 0.000000 6 N 6.179217 4.712079 5.779354 3.122542 1.348209 7 N 7.490933 4.551502 5.739479 4.791098 2.185591 8 N 2.551755 5.222771 7.406996 2.813236 4.511620 9 N 9.329699 12.578301 13.263015 9.037327 10.424321 10 C 7.348609 5.181653 5.817910 4.227506 2.074583 11 C 6.310960 3.328006 5.588893 4.112496 1.344604 12 C 3.966618 2.912362 5.886401 2.415820 1.439877 13 C 3.993754 2.859988 4.866710 1.402351 2.492778 14 C 2.842496 3.063290 5.791091 2.435926 3.824628 15 C 3.753264 3.991302 5.470962 2.900245 5.032948 16 C 1.733293 4.198890 7.108842 2.963858 4.295418 17 C 1.713126 6.227986 9.483277 5.008880 5.941121 18 C 2.539030 6.266511 8.776989 4.119176 5.452590 19 C 8.173691 11.466192 12.351986 8.007632 9.417465 20 C 3.976254 7.542337 9.512579 4.796847 6.225624 21 C 4.691147 8.609334 10.869262 6.120272 7.218678 22 C 6.062008 9.830000 11.688119 7.001305 8.158407 23 C 6.750511 10.111400 11.294024 6.798001 8.233734 24 C 6.282117 9.224431 9.995195 5.635820 7.378018 25 C 4.969768 7.914244 9.033660 4.504035 6.329416 26 C 5.198326 2.365994 3.613904 2.345141 2.879575 27 C 6.351734 3.615600 2.342618 2.632900 3.659287 28 C 7.499925 4.069113 1.341349 4.014318 4.607532 29 C 7.729727 3.612056 2.345131 4.923592 4.944963 30 C 6.817917 2.344418 3.600645 4.775942 4.393524 31 C 5.516375 1.357507 4.053282 3.665506 3.359997 32 H 8.261050 6.232190 6.229416 4.908822 3.112520 33 H 6.238666 2.677959 5.791923 4.642687 2.127134 34 H 4.172382 4.758486 5.715111 0.970468 3.405160 35 H 2.838189 2.351686 6.086711 3.346844 4.021723 36 H 2.445661 7.117565 10.556639 6.066773 6.843542 37 H 4.413759 8.606430 11.378491 6.623373 7.436023 38 H 6.758145 10.679553 12.733478 8.021953 9.000533 39 H 7.104837 9.676381 9.854820 5.813122 7.718958 40 H 4.908866 7.316193 8.025764 3.645034 5.825062 41 H 6.506692 4.498666 2.585754 2.238046 3.911987 42 H 8.753591 4.499093 2.583111 5.962552 5.904928 43 H 7.248944 2.555797 4.497688 5.740231 5.050119 44 H 3.702338 2.318733 6.393023 3.345339 2.052953 45 H 3.616362 3.891723 6.706949 2.579130 2.052930 46 H 4.228229 4.803666 5.417904 2.552694 5.201498 47 H 3.541180 4.577939 6.408560 3.896053 5.934569 48 H 4.646259 3.727234 4.683926 3.257776 5.184089 6 7 8 9 10 6 N 0.000000 7 N 2.260892 0.000000 8 N 4.822425 6.672090 0.000000 9 N 9.773422 11.989332 7.608860 0.000000 10 C 1.318526 1.356297 6.124557 10.821542 0.000000 11 C 2.202711 1.316014 5.755366 11.718524 2.080452 12 C 2.434902 3.585358 3.287482 9.919642 3.462243 13 C 3.212625 4.412422 2.960522 9.977627 4.228648 14 C 4.648255 5.820815 2.465670 10.013751 5.718325 15 C 5.700041 6.886224 3.136589 10.290180 6.731167 16 C 4.954243 6.458872 1.300605 8.866872 6.173872 17 C 6.426314 8.089208 2.300859 7.743876 7.684714 18 C 5.701517 7.599846 1.376120 6.844969 7.008461 19 C 8.845075 11.070740 6.467125 1.158867 9.948484 20 C 6.175045 8.263955 2.455389 5.378909 7.470346 21 C 7.143041 9.194670 3.725377 4.819617 8.395197 22 C 7.890844 10.021629 4.864661 3.500806 9.095953 23 C 7.788678 10.009672 5.071724 2.586678 8.964432 24 C 6.908407 9.160202 4.231003 3.503762 8.101074 25 C 6.047971 8.253975 2.852556 4.823023 7.313284 26 C 3.666687 4.168507 4.417997 11.335189 4.292094 27 C 4.046949 4.521998 5.181525 11.559979 4.496366 28 C 5.021865 4.951591 6.523582 12.887437 5.169334 29 C 5.617356 5.085145 7.186253 13.940736 5.637032 30 C 5.345948 4.762603 6.661579 13.763202 5.468622 31 C 4.422220 4.293341 5.338260 12.521781 4.818340 32 H 2.093362 2.143891 6.849363 10.830980 1.077111 33 H 3.225295 2.145101 6.092645 12.481346 3.138543 34 H 3.441187 5.353400 2.001064 8.161757 4.678469 35 H 5.075271 5.883975 3.315425 10.918080 6.020531 36 H 7.312418 8.950437 3.339673 7.700187 8.550481 37 H 7.507285 9.423791 4.067257 5.621164 8.739526 38 H 8.739328 10.821787 5.822280 3.478930 9.910386 39 H 7.118817 9.376374 4.866752 3.484937 8.245052 40 H 5.548977 7.730820 2.497087 5.636261 6.806287 41 H 3.979532 4.870710 4.937486 10.789145 4.540049 42 H 6.530792 5.772595 8.255029 14.950429 6.406839 43 H 6.101663 5.247174 7.413233 14.648393 6.134199 44 H 3.278208 3.907052 3.767494 10.646652 4.105195 45 H 2.596550 4.192451 2.685322 8.939493 3.798378 46 H 5.619708 7.053535 2.930187 9.537885 6.699500 47 H 6.658084 7.845082 3.443718 10.479566 7.723106 48 H 5.901773 6.797163 4.136752 11.234228 6.777463 11 12 13 14 15 11 C 0.000000 12 C 2.507492 0.000000 13 C 3.426939 1.547503 0.000000 14 C 4.698550 2.530397 1.561129 0.000000 15 C 5.861104 3.896546 2.548969 1.529006 0.000000 16 C 5.369033 2.891653 2.505609 1.499202 2.477742 17 C 7.061178 4.642931 4.775896 3.903957 4.685751 18 C 6.700544 4.260869 4.244026 3.657666 4.329550 19 C 10.726447 8.843503 8.896629 8.886680 9.195243 20 C 7.537190 5.240657 5.257459 4.914580 5.441767 21 C 8.495611 6.283388 6.501566 6.128397 6.734156 22 C 9.452816 7.360913 7.564887 7.319992 7.836863 23 C 9.557519 7.552626 7.597669 7.512105 7.872105 24 C 8.716494 6.711574 6.566862 6.564449 6.804933 25 C 7.673547 5.513268 5.313582 5.206450 5.503878 26 C 3.272106 2.526763 1.516911 2.515673 3.005901 27 C 3.979679 3.630198 2.524335 3.557450 3.574427 28 C 4.563796 4.767140 3.792832 4.698192 4.578841 29 C 4.595422 5.104092 4.332911 5.070867 5.084128 30 C 3.987305 4.385669 3.832032 4.403618 4.703268 31 C 3.276386 3.084968 2.547517 3.130451 3.707538 32 H 3.119893 4.447628 5.127864 6.640190 7.571822 33 H 1.077384 2.827670 3.677451 4.707319 5.882589 34 H 4.652849 2.617256 1.920181 2.505692 3.040648 35 H 4.650622 2.758516 2.158494 1.090113 2.155236 36 H 7.931852 5.585969 5.826698 4.937436 5.690534 37 H 8.646709 6.439020 6.792865 6.298266 7.021402 38 H 10.263886 8.222168 8.525285 8.251431 8.816784 39 H 9.039359 7.172834 6.907079 7.035374 7.137384 40 H 7.155890 5.029563 4.594391 4.575023 4.723027 41 H 4.471113 3.882941 2.718491 3.785194 3.665336 42 H 5.418765 6.151035 5.412202 6.114644 6.041178 43 H 4.457495 5.044655 4.676066 5.090824 5.453520 44 H 2.653066 1.086915 2.180419 2.667932 4.137288 45 H 3.279074 1.087603 2.157068 2.840149 4.205569 46 H 6.161892 4.167623 2.765959 2.155793 1.088097 47 H 6.755826 4.689156 3.499580 2.165697 1.088619 48 H 5.811346 4.236012 2.803070 2.164681 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.425410 0.000000 18 C 2.222774 1.367128 0.000000 19 C 7.717339 6.598691 5.686108 0.000000 20 C 3.586004 2.530526 1.466151 4.220047 0.000000 21 C 4.711680 3.019425 2.496237 3.709493 1.398137 22 C 5.962641 4.395018 3.763841 2.447144 2.416661 23 C 6.306148 5.195536 4.258303 1.427813 2.792236 24 C 5.521383 4.933843 3.752536 2.448201 2.416609 25 C 4.140994 3.756435 2.478202 3.711443 1.397559 26 C 3.835266 6.192553 5.728591 10.280595 6.745022 27 C 4.832324 7.195245 6.543432 10.566942 7.381754 28 C 6.074867 8.472252 7.887049 11.912207 8.757768 29 C 6.521071 8.908564 8.512575 12.927075 9.528912 30 C 5.824397 8.126204 7.909460 12.702178 9.051467 31 C 4.494980 6.773402 6.558165 11.442462 7.717279 32 H 7.039823 8.459048 7.685554 10.041061 7.979473 33 H 5.485205 7.208764 7.030511 11.452481 8.019826 34 H 2.503649 4.249300 3.238409 7.107533 3.831384 35 H 2.116673 4.255869 4.324773 9.777414 5.690272 36 H 3.480404 1.076056 2.205487 6.594696 2.930946 37 H 4.819554 2.726490 2.720137 4.572630 2.154179 38 H 6.849999 5.056392 4.635802 2.664717 3.396907 39 H 6.159560 5.870823 4.619177 2.667141 3.396641 40 H 3.755861 4.023295 2.673796 4.583906 2.142620 41 H 4.855595 7.116031 6.287209 9.838419 6.944580 42 H 7.578585 9.968317 9.584856 13.950863 10.597862 43 H 6.467108 8.670226 8.595817 13.570310 9.808509 44 H 3.050649 4.666847 4.602588 9.546737 5.747198 45 H 2.621848 3.920338 3.444847 7.860536 4.307031 46 H 2.745747 4.790407 4.148542 8.479546 5.022498 47 H 2.700177 4.528986 4.396959 9.376828 5.560221 48 H 3.427234 5.715115 5.378399 10.156576 6.479542 21 22 23 24 25 21 C 0.000000 22 C 1.381194 0.000000 23 C 2.404696 1.398172 0.000000 24 C 2.780673 2.419161 1.396987 0.000000 25 C 2.407824 2.781466 2.405197 1.382456 0.000000 26 C 8.010438 9.054310 9.017918 7.917488 6.705578 27 C 8.711334 9.629382 9.397468 8.181065 7.086255 28 C 10.088215 11.011386 10.762531 9.527845 8.452550 29 C 10.816227 11.836502 11.716788 10.542356 9.389634 30 C 10.267544 11.381437 11.422414 10.346401 9.112532 31 C 8.909743 10.042604 10.138069 9.111326 7.850438 32 H 8.859757 9.422980 9.178476 8.326504 7.691856 33 H 8.965826 10.018725 10.224587 9.407377 8.281636 34 H 5.161854 6.039018 5.864706 4.735537 3.559328 35 H 6.795793 8.059337 8.379486 7.516666 6.144859 36 H 2.916150 4.237658 5.263255 5.278199 4.283537 37 H 1.081002 2.127648 3.379902 3.861484 3.391662 38 H 2.141451 1.080256 2.149756 3.396617 3.861688 39 H 3.860971 3.396955 2.148863 1.080315 2.142152 40 H 3.384470 3.861224 3.385783 2.138434 1.079798 41 H 8.297453 9.103383 8.738240 7.465190 6.468029 42 H 11.891426 12.903192 12.758015 11.564116 10.430529 43 H 10.972630 12.136850 12.263518 11.238043 9.974273 44 H 6.687984 7.863544 8.214870 7.471962 6.225762 45 H 5.276129 6.330537 6.569932 5.821129 4.657008 46 H 6.378088 7.351711 7.219050 6.058804 4.838044 47 H 6.761591 7.902706 8.040235 7.066820 5.765412 48 H 7.788485 8.875644 8.857915 7.737286 6.466777 26 27 28 29 30 26 C 0.000000 27 C 1.390842 0.000000 28 C 2.398655 1.382612 0.000000 29 C 2.816027 2.424465 1.382412 0.000000 30 C 2.437074 2.783414 2.377692 1.387731 0.000000 31 C 1.389658 2.373258 2.711950 2.385199 1.380110 32 H 5.183490 5.182820 5.782350 6.348287 6.342697 33 H 3.340238 4.224859 4.646636 4.370499 3.508222 34 H 3.183017 3.590407 4.972397 5.854282 5.615973 35 H 2.705437 3.936473 4.874055 4.942963 4.030480 36 H 7.235959 8.264001 9.534043 9.935009 9.104285 37 H 8.304152 9.142868 10.501384 11.113235 10.441426 38 H 10.027463 10.649611 12.032213 12.824557 12.320933 39 H 8.147585 8.229608 9.529087 10.638423 10.582159 40 H 5.892500 6.152809 7.500160 8.492541 8.312005 41 H 2.140567 1.078112 2.142557 3.396468 3.861432 42 H 3.895370 3.394929 2.139103 1.079619 2.158967 43 H 3.399962 3.862728 3.372343 2.159775 1.079916 44 H 2.887012 4.182731 5.160535 5.220509 4.249730 45 H 3.444928 4.433607 5.670266 6.125476 5.453000 46 H 3.359198 3.616849 4.722814 5.487935 5.324370 47 H 3.998257 4.617604 5.529447 5.916082 5.449248 48 H 2.664535 3.043428 3.800997 4.218035 3.951755 31 32 33 34 35 31 C 0.000000 32 H 5.784923 0.000000 33 H 2.897887 4.150035 0.000000 34 H 4.418031 5.319482 5.200118 0.000000 35 H 2.795796 7.020207 4.412446 3.510863 0.000000 36 H 7.755262 9.303782 8.052673 5.284450 5.196721 37 H 9.066033 9.275563 9.017826 5.699266 6.814709 38 H 10.967948 10.217451 10.811813 7.063272 8.930246 39 H 9.418736 8.366745 9.793701 5.001711 8.048084 40 H 7.106887 7.203024 7.770230 2.753749 5.593366 41 H 3.357589 5.080152 4.917397 3.149792 4.415068 42 H 3.376613 7.039583 5.143384 6.903033 5.941012 43 H 2.128565 7.028475 3.755589 6.533559 4.520532 44 H 2.960269 5.149506 2.562770 3.526834 2.457740 45 H 4.132077 4.662043 3.720874 2.376762 3.251344 46 H 4.351174 7.430386 6.361104 2.581155 3.053566 47 H 4.501217 8.586114 6.690164 3.872756 2.513856 48 H 3.199968 7.619236 5.749625 3.675949 2.478455 36 37 38 39 40 36 H 0.000000 37 H 2.283555 0.000000 38 H 4.694996 2.453451 0.000000 39 H 6.291093 4.941749 4.287088 0.000000 40 H 4.752804 4.282704 4.941461 2.469768 0.000000 41 H 8.189367 8.841141 10.147739 7.409396 5.483268 42 H 10.990029 12.191739 13.895889 11.621835 9.514017 43 H 9.595148 11.060885 13.042049 11.528053 9.220032 44 H 5.530405 6.675696 8.659996 8.024437 5.823804 45 H 4.820565 5.442128 7.169047 6.361071 4.323310 46 H 5.807046 6.822090 8.376479 6.278607 3.953124 47 H 5.430832 6.960024 8.834575 7.472840 5.096747 48 H 6.718932 8.081146 9.867296 7.989594 5.618345 41 42 43 44 45 41 H 0.000000 42 H 4.275929 0.000000 43 H 4.940800 2.519934 0.000000 44 H 4.640669 6.229936 4.702391 0.000000 45 H 4.474392 7.182396 6.118840 1.768792 0.000000 46 H 3.382043 6.440513 6.187227 4.648653 4.319711 47 H 4.731611 6.820511 6.074854 4.775409 4.899777 48 H 3.324439 5.108107 4.707147 4.427838 4.770879 46 47 48 46 H 0.000000 47 H 1.770494 0.000000 48 H 1.767592 1.767883 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393428 0.0703517 0.0656439 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.7057330663 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.6659105110 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65150.chk" B after Tr= 0.000028 0.000019 -0.000025 Rot= 1.000000 -0.000001 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 2538 2458. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 1992 1033. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54787844 A.U. after 4 cycles NFock= 4 Conv=0.82D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000303 0.000000518 -0.000000560 2 9 0.000000960 0.000001062 0.000000256 3 9 0.000000944 0.000000787 0.000000509 4 8 0.000000070 0.000000079 0.000000054 5 7 0.000000878 -0.000000435 0.000000836 6 7 0.000000379 -0.000000342 0.000000848 7 7 0.000001462 -0.000000108 0.000001412 8 7 -0.000000407 -0.000000010 -0.000000498 9 7 -0.000002169 -0.000002305 -0.000000583 10 6 0.000000946 -0.000000503 0.000001071 11 6 0.000001276 0.000000146 0.000000955 12 6 0.000000537 0.000000330 0.000000390 13 6 0.000000373 0.000000075 0.000000109 14 6 0.000000048 0.000000692 -0.000000262 15 6 -0.000000083 0.000000801 -0.000000629 16 6 -0.000000147 0.000000326 -0.000000338 17 6 -0.000000825 0.000000028 -0.000000610 18 6 -0.000000706 -0.000000150 -0.000000639 19 6 -0.000001737 -0.000001883 -0.000000394 20 6 -0.000000997 -0.000000700 -0.000000457 21 6 -0.000001286 -0.000000929 -0.000000500 22 6 -0.000001675 -0.000001286 -0.000000543 23 6 -0.000001540 -0.000001598 -0.000000532 24 6 -0.000001265 -0.000001287 -0.000000493 25 6 -0.000001088 -0.000000772 -0.000000569 26 6 0.000000608 0.000000692 0.000000281 27 6 0.000000683 0.000000583 0.000000273 28 6 0.000001180 0.000000758 0.000000308 29 6 0.000001227 0.000001210 0.000000496 30 6 0.000001277 0.000001288 0.000000379 31 6 0.000001026 0.000000971 0.000000304 32 1 0.000000934 -0.000000834 0.000001388 33 1 0.000001179 0.000000412 0.000000890 34 1 -0.000000131 -0.000000158 -0.000000016 35 1 0.000000330 0.000000908 -0.000000274 36 1 -0.000000874 -0.000000003 -0.000000799 37 1 -0.000001168 -0.000000839 -0.000000614 38 1 -0.000001705 -0.000001533 -0.000000597 39 1 -0.000001367 -0.000001403 -0.000000450 40 1 -0.000000890 -0.000000655 -0.000000411 41 1 0.000000472 0.000000271 0.000000241 42 1 0.000001542 0.000001389 0.000000544 43 1 0.000001534 0.000001512 0.000000452 44 1 0.000000585 0.000000373 0.000000348 45 1 0.000000203 -0.000000158 0.000000294 46 1 -0.000000226 0.000000575 -0.000000559 47 1 -0.000000201 0.000001031 -0.000000829 48 1 0.000000138 0.000001071 -0.000000482 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002305 RMS 0.000000862 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 0.000000052 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= 2.64D-11 DEPred=-2.61D-11 R=-1.01D+00 Trust test=-1.01D+00 RLast= 1.58D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 ITU= -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 0 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00173 0.00196 0.00310 0.00371 0.00691 Eigenvalues --- 0.00860 0.01142 0.01376 0.01700 0.01776 Eigenvalues --- 0.01839 0.01878 0.01945 0.02113 0.02127 Eigenvalues --- 0.02183 0.02194 0.02222 0.02231 0.02237 Eigenvalues --- 0.02247 0.02257 0.02267 0.02281 0.02296 Eigenvalues --- 0.02310 0.02319 0.02320 0.02335 0.02404 Eigenvalues --- 0.02503 0.02589 0.02658 0.03770 0.04565 Eigenvalues --- 0.04861 0.05001 0.05392 0.05463 0.05590 Eigenvalues --- 0.05706 0.06019 0.06601 0.06758 0.07133 Eigenvalues --- 0.07617 0.08081 0.08322 0.09526 0.12798 Eigenvalues --- 0.15292 0.15551 0.15887 0.15922 0.15996 Eigenvalues --- 0.16001 0.16001 0.16003 0.16006 0.16021 Eigenvalues --- 0.16031 0.16130 0.16233 0.16700 0.17182 Eigenvalues --- 0.19021 0.19625 0.20968 0.22059 0.22245 Eigenvalues --- 0.22712 0.23006 0.23139 0.23777 0.24111 Eigenvalues --- 0.24488 0.24647 0.24897 0.25001 0.25008 Eigenvalues --- 0.25607 0.25786 0.26023 0.26425 0.27438 Eigenvalues --- 0.29720 0.29863 0.30634 0.30965 0.32535 Eigenvalues --- 0.33769 0.34294 0.34803 0.34988 0.35047 Eigenvalues --- 0.35136 0.35329 0.35526 0.35894 0.35955 Eigenvalues --- 0.35992 0.36022 0.36034 0.36084 0.36179 Eigenvalues --- 0.36504 0.36575 0.36637 0.37341 0.38356 Eigenvalues --- 0.39233 0.41306 0.41933 0.42929 0.43212 Eigenvalues --- 0.43499 0.44250 0.46140 0.46472 0.47200 Eigenvalues --- 0.47266 0.47540 0.48007 0.48353 0.48635 Eigenvalues --- 0.48856 0.50051 0.51082 0.52332 0.52822 Eigenvalues --- 0.53079 0.53695 0.54955 0.56202 0.60955 Eigenvalues --- 0.64658 0.68365 1.29424 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 192 191 190 189 188 187 186 185 184 183 RFO step: Lambda=-5.15673487D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.44844 0.55156 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003013 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27545 0.00000 0.00000 -0.00000 -0.00000 3.27545 R2 3.23734 -0.00000 -0.00000 0.00000 -0.00000 3.23734 R3 2.56532 0.00000 0.00000 0.00000 0.00000 2.56532 R4 2.53478 -0.00000 -0.00000 -0.00000 -0.00000 2.53478 R5 2.65006 -0.00000 -0.00000 -0.00000 -0.00000 2.65006 R6 1.83392 0.00000 -0.00000 0.00000 0.00000 1.83392 R7 2.54775 -0.00000 -0.00000 -0.00000 -0.00000 2.54775 R8 2.54093 0.00000 0.00000 0.00000 0.00000 2.54093 R9 2.72097 -0.00000 -0.00000 -0.00000 -0.00000 2.72097 R10 2.49165 0.00000 0.00000 0.00000 0.00000 2.49165 R11 2.56303 -0.00000 -0.00000 0.00000 -0.00000 2.56303 R12 2.48691 0.00000 0.00000 -0.00000 -0.00000 2.48691 R13 2.45779 -0.00000 -0.00000 0.00000 -0.00000 2.45779 R14 2.60049 0.00000 0.00000 -0.00000 0.00000 2.60049 R15 2.18994 -0.00000 0.00000 0.00000 0.00000 2.18994 R16 2.03545 -0.00000 -0.00000 -0.00000 -0.00000 2.03545 R17 2.03596 0.00000 0.00000 -0.00000 0.00000 2.03596 R18 2.92436 0.00000 0.00000 0.00000 0.00000 2.92436 R19 2.05397 0.00000 -0.00000 -0.00000 -0.00000 2.05397 R20 2.05527 0.00000 -0.00000 0.00000 -0.00000 2.05527 R21 2.95011 -0.00000 -0.00000 -0.00000 -0.00000 2.95011 R22 2.86655 0.00000 0.00000 0.00000 0.00000 2.86655 R23 2.88940 0.00000 0.00000 0.00000 0.00000 2.88940 R24 2.83308 -0.00000 0.00000 -0.00000 0.00000 2.83308 R25 2.06002 -0.00000 0.00000 -0.00000 0.00000 2.06002 R26 2.05621 0.00000 0.00000 0.00000 0.00000 2.05621 R27 2.05719 -0.00000 -0.00000 -0.00000 -0.00000 2.05719 R28 2.05700 -0.00000 -0.00000 -0.00000 -0.00000 2.05700 R29 2.58350 0.00000 0.00000 -0.00000 0.00000 2.58350 R30 2.03345 -0.00000 -0.00000 -0.00000 -0.00000 2.03345 R31 2.77062 0.00000 0.00000 -0.00000 0.00000 2.77062 R32 2.69818 0.00000 -0.00000 0.00000 0.00000 2.69818 R33 2.64210 0.00000 0.00000 0.00000 0.00000 2.64210 R34 2.64100 0.00000 0.00000 -0.00000 0.00000 2.64100 R35 2.61008 0.00000 -0.00000 0.00000 -0.00000 2.61008 R36 2.04280 -0.00000 -0.00000 -0.00000 -0.00000 2.04280 R37 2.64216 0.00000 0.00000 0.00000 0.00000 2.64216 R38 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R39 2.63992 0.00000 -0.00000 0.00000 -0.00000 2.63992 R40 2.61246 0.00000 0.00000 0.00000 0.00000 2.61246 R41 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R42 2.04052 -0.00000 -0.00000 -0.00000 -0.00000 2.04052 R43 2.62831 0.00000 0.00000 0.00000 0.00000 2.62831 R44 2.62607 0.00000 -0.00000 -0.00000 -0.00000 2.62607 R45 2.61276 0.00000 -0.00000 0.00000 0.00000 2.61276 R46 2.03734 0.00000 0.00000 0.00000 0.00000 2.03734 R47 2.61238 0.00000 0.00000 0.00000 0.00000 2.61238 R48 2.62243 -0.00000 -0.00000 -0.00000 -0.00000 2.62243 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60803 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A18 1.92858 0.00000 0.00000 -0.00000 0.00000 1.92858 A19 1.89594 0.00000 0.00000 -0.00000 0.00000 1.89594 A20 1.90001 -0.00000 -0.00000 -0.00000 -0.00000 1.90001 A21 1.91750 -0.00000 0.00000 0.00000 0.00000 1.91750 A22 1.92777 -0.00000 0.00000 0.00000 0.00000 1.92777 A23 1.86460 0.00000 -0.00000 0.00000 -0.00000 1.86460 A24 1.90196 0.00000 0.00000 -0.00000 0.00000 1.90196 A25 1.93875 -0.00000 -0.00000 -0.00000 -0.00000 1.93874 A26 1.91326 -0.00000 -0.00000 0.00000 -0.00000 1.91326 A27 1.93988 -0.00000 0.00000 0.00000 0.00000 1.93988 A28 1.91813 0.00000 0.00000 -0.00000 0.00000 1.91813 A29 1.87935 0.00000 -0.00000 -0.00000 -0.00000 1.87935 A30 1.91655 0.00000 -0.00000 0.00000 -0.00000 1.91655 A31 1.91307 -0.00000 -0.00000 -0.00000 -0.00000 1.91307 A32 1.89601 -0.00000 -0.00000 -0.00000 -0.00000 1.89601 A33 1.91589 -0.00000 -0.00000 -0.00000 -0.00000 1.91589 A34 1.92905 0.00000 0.00000 -0.00000 0.00000 1.92905 A35 1.92775 -0.00000 -0.00000 -0.00000 -0.00000 1.92775 A36 1.89987 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000190 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-2.742355D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901152 8.086281 6.690733 2 9 0 -1.728368 11.014383 3.034130 3 9 0 2.309231 9.219942 -0.088457 4 8 0 1.183023 8.321558 4.465790 5 7 0 1.082105 11.276533 4.991512 6 7 0 2.353303 11.065663 5.388068 7 7 0 2.189115 12.999835 4.228908 8 7 0 -0.473191 7.322539 6.508630 9 7 0 3.562760 4.013000 12.045127 10 6 0 2.973050 12.125785 4.907895 11 6 0 1.006469 12.426895 4.299481 12 6 0 0.044189 10.308588 5.234527 13 6 0 0.064049 9.132851 4.228538 14 6 0 -1.251569 8.307419 4.386444 15 6 0 -1.243538 7.077581 3.477986 16 6 0 -1.419509 7.883122 5.814510 17 6 0 -2.169791 7.365895 8.062212 18 6 0 -0.873570 7.026029 7.791394 19 6 0 2.812863 4.525978 11.325767 20 6 0 0.072005 6.389152 8.713281 21 6 0 -0.186734 6.321744 10.085613 22 6 0 0.705719 5.710480 10.944438 23 6 0 1.886740 5.156827 10.440907 24 6 0 2.159064 5.225019 9.072419 25 6 0 1.257284 5.835944 8.221097 26 6 0 0.181200 9.636755 2.802573 27 6 0 1.215628 9.197572 1.983110 28 6 0 1.303581 9.659258 0.682831 29 6 0 0.394439 10.553037 0.148337 30 6 0 -0.638784 11.002665 0.958325 31 6 0 -0.723226 10.538857 2.255420 32 1 0 4.028625 12.277111 5.059657 33 1 0 0.081384 12.794392 3.887267 34 1 0 1.035048 7.887698 5.321171 35 1 0 -2.084295 8.956775 4.115795 36 1 0 -2.728249 7.215771 8.969673 37 1 0 -1.085730 6.764831 10.490639 38 1 0 0.501042 5.664411 12.004125 39 1 0 3.072611 4.797691 8.685246 40 1 0 1.460732 5.884207 7.161737 41 1 0 1.945486 8.504565 2.369601 42 1 0 0.500680 10.889587 -0.871968 43 1 0 -1.373828 11.707991 0.599935 44 1 0 -0.910518 10.826674 5.195704 45 1 0 0.187958 9.910933 6.236566 46 1 0 -0.383985 6.452761 3.711917 47 1 0 -2.151518 6.493598 3.618076 48 1 0 -1.181189 7.376830 2.433268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829074 0.000000 3 F 8.625004 5.410432 0.000000 4 O 4.656846 4.216297 4.776672 0.000000 5 N 5.378791 3.434942 5.616181 3.003072 0.000000 6 N 6.179235 4.712080 5.779356 3.122541 1.348209 7 N 7.490956 4.551505 5.739483 4.791097 2.185591 8 N 2.551755 5.222770 7.406994 2.813233 4.511614 9 N 9.329701 12.578294 13.263010 9.037322 10.424301 10 C 7.348629 5.181655 5.817914 4.227505 2.074583 11 C 6.310984 3.328008 5.588894 4.112496 1.344604 12 C 3.966638 2.912362 5.886402 2.415820 1.439876 13 C 3.993762 2.859989 4.866710 1.402351 2.492777 14 C 2.842495 3.063290 5.791091 2.435926 3.824628 15 C 3.753252 3.991300 5.470959 2.900247 5.032948 16 C 1.733293 4.198894 7.108841 2.963857 4.295421 17 C 1.713126 6.227996 9.483277 5.008884 5.941138 18 C 2.539030 6.266515 8.776989 4.119177 5.452595 19 C 8.173693 11.466186 12.351982 8.007627 9.417446 20 C 3.976255 7.542338 9.512578 4.796846 6.225621 21 C 4.691147 8.609351 10.869273 6.120287 7.218709 22 C 6.062009 9.830012 11.688128 7.001316 8.158427 23 C 6.750512 10.111396 11.294021 6.797998 8.233720 24 C 6.282119 9.224413 9.995179 5.635800 7.377971 25 C 4.969770 7.914226 9.033644 4.504012 6.329369 26 C 5.198332 2.365994 3.613904 2.345141 2.879575 27 C 6.351737 3.615600 2.342618 2.632899 3.659288 28 C 7.499928 4.069113 1.341349 4.014318 4.607532 29 C 7.729732 3.612056 2.345132 4.923592 4.944964 30 C 6.817925 2.344418 3.600646 4.775942 4.393525 31 C 5.516384 1.357507 4.053282 3.665506 3.359997 32 H 8.261070 6.232192 6.229420 4.908821 3.112520 33 H 6.238690 2.677961 5.791923 4.642686 2.127133 34 H 4.172386 4.758486 5.715111 0.970468 3.405156 35 H 2.838190 2.351688 6.086712 3.346844 4.021722 36 H 2.445659 7.117576 10.556639 6.066777 6.843563 37 H 4.413759 8.606463 11.378515 6.623402 7.436085 38 H 6.758144 10.679574 12.733495 8.021972 9.000572 39 H 7.104839 9.676351 9.854792 5.813088 7.718884 40 H 4.908870 7.316161 8.025733 3.644988 5.824981 41 H 6.506692 4.498666 2.585754 2.238046 3.911988 42 H 8.753596 4.499093 2.583111 5.962552 5.904929 43 H 7.248954 2.555797 4.497688 5.740231 5.050120 44 H 3.702363 2.318732 6.393022 3.345339 2.052953 45 H 3.616382 3.891722 6.706950 2.579131 2.052930 46 H 4.228222 4.803661 5.417891 2.552693 5.201496 47 H 3.541159 4.577942 6.408559 3.896053 5.934569 48 H 4.646246 3.727229 4.683929 3.257784 5.184090 6 7 8 9 10 6 N 0.000000 7 N 2.260892 0.000000 8 N 4.822417 6.672084 0.000000 9 N 9.773396 11.989303 7.608861 0.000000 10 C 1.318526 1.356297 6.124549 10.821512 0.000000 11 C 2.202711 1.316014 5.755361 11.718502 2.080451 12 C 2.434902 3.585358 3.287477 9.919630 3.462243 13 C 3.212625 4.412423 2.960520 9.977621 4.228649 14 C 4.648254 5.820816 2.465671 10.013752 5.718325 15 C 5.700042 6.886224 3.136597 10.290193 6.731168 16 C 4.954244 6.458875 1.300604 8.866873 6.173874 17 C 6.426330 8.089226 2.300858 7.743879 7.684731 18 C 5.701520 7.599849 1.376120 6.844970 7.008464 19 C 8.845052 11.070715 6.467126 1.158867 9.948457 20 C 6.175040 8.263951 2.455389 5.378910 7.470340 21 C 7.143073 9.194703 3.725381 4.819617 8.395230 22 C 7.890865 10.021652 4.864664 3.500806 9.095975 23 C 7.788659 10.009653 5.071725 2.586678 8.964411 24 C 6.908349 9.160145 4.231001 3.503763 8.101012 25 C 6.047915 8.253922 2.852552 4.823024 7.313225 26 C 3.666688 4.168509 4.417995 11.335184 4.292095 27 C 4.046951 4.522001 5.181523 11.559974 4.496369 28 C 5.021867 4.951594 6.523580 12.887431 5.169337 29 C 5.617358 5.085149 7.186252 13.940730 5.637035 30 C 5.345950 4.762606 6.661578 13.763196 5.468625 31 C 4.422221 4.293344 5.338259 12.521775 4.818342 32 H 2.093362 2.143891 6.849355 10.830945 1.077111 33 H 3.225294 2.145101 6.092640 12.481326 3.138543 34 H 3.441182 5.353397 2.001062 8.161753 4.678465 35 H 5.075270 5.883976 3.315424 10.918079 6.020531 36 H 7.312437 8.950459 3.339673 7.700192 8.550502 37 H 7.507352 9.423861 4.067264 5.621163 8.739597 38 H 8.739371 10.821832 5.822284 3.478931 9.910432 39 H 7.118726 9.376283 4.866747 3.484937 8.244953 40 H 5.548880 7.730731 2.497080 5.636261 6.806189 41 H 3.979533 4.870712 4.937484 10.789140 4.540051 42 H 6.530795 5.772600 8.255028 14.950423 6.406842 43 H 6.101665 5.247178 7.413232 14.648386 6.134201 44 H 3.278208 3.907051 3.767491 10.646641 4.105195 45 H 2.596550 4.192450 2.685315 8.939479 3.798378 46 H 5.619706 7.053532 2.930200 9.537904 6.699496 47 H 6.658083 7.845084 3.443722 10.479577 7.723106 48 H 5.901777 6.797166 4.136760 11.234245 6.777467 11 12 13 14 15 11 C 0.000000 12 C 2.507492 0.000000 13 C 3.426940 1.547503 0.000000 14 C 4.698551 2.530397 1.561129 0.000000 15 C 5.861104 3.896547 2.548969 1.529006 0.000000 16 C 5.369037 2.891657 2.505609 1.499202 2.477742 17 C 7.061197 4.642947 4.775902 3.903956 4.685744 18 C 6.700549 4.260874 4.244028 3.657667 4.329553 19 C 10.726427 8.843491 8.896624 8.886681 9.195256 20 C 7.537187 5.240656 5.257458 4.914581 5.441773 21 C 8.495642 6.283414 6.501581 6.128402 6.734156 22 C 9.452837 7.360930 7.564898 7.319997 7.836866 23 C 9.557504 7.552618 7.597665 7.512106 7.872116 24 C 8.716445 6.711541 6.566842 6.564447 6.804951 25 C 7.673501 5.513234 5.313561 5.206447 5.503896 26 C 3.272107 2.526763 1.516911 2.515673 3.005899 27 C 3.979680 3.630198 2.524335 3.557449 3.574424 28 C 4.563797 4.767140 3.792832 4.698192 4.578838 29 C 4.595424 5.104092 4.332911 5.070867 5.084124 30 C 3.987307 4.385669 3.832032 4.403618 4.703264 31 C 3.276388 3.084967 2.547517 3.130451 3.707535 32 H 3.119893 4.447628 5.127865 6.640190 7.571822 33 H 1.077384 2.827669 3.677451 4.707320 5.882588 34 H 4.652846 2.617254 1.920180 2.505693 3.040653 35 H 4.650623 2.758514 2.158494 1.090114 2.155236 36 H 7.931874 5.585986 5.826705 4.937435 5.690526 37 H 8.646774 6.439071 6.792895 6.298276 7.021397 38 H 10.263927 8.222199 8.525304 8.251437 8.816783 39 H 9.039283 7.172781 6.907047 7.035369 7.137408 40 H 7.155811 5.029501 4.594352 4.575017 4.723054 41 H 4.471115 3.882941 2.718491 3.785193 3.665334 42 H 5.418767 6.151035 5.412202 6.114644 6.041174 43 H 4.457497 5.044655 4.676066 5.090824 5.453517 44 H 2.653066 1.086915 2.180419 2.667933 4.137288 45 H 3.279073 1.087603 2.157068 2.840149 4.205570 46 H 6.161889 4.167622 2.765956 2.155793 1.088097 47 H 6.755828 4.689157 3.499580 2.165697 1.088619 48 H 5.811347 4.236013 2.803073 2.164681 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.425409 0.000000 18 C 2.222775 1.367128 0.000000 19 C 7.717340 6.598694 5.686109 0.000000 20 C 3.586004 2.530526 1.466151 4.220048 0.000000 21 C 4.711683 3.019423 2.496238 3.709493 1.398137 22 C 5.962644 4.395018 3.763842 2.447144 2.416661 23 C 6.306149 5.195538 4.258304 1.427813 2.792237 24 C 5.521382 4.933847 3.752536 2.448202 2.416609 25 C 4.140992 3.756439 2.478202 3.711444 1.397559 26 C 3.835266 6.192558 5.728593 10.280590 6.745022 27 C 4.832324 7.195247 6.543433 10.566938 7.381754 28 C 6.074867 8.472254 7.887049 11.912203 8.757767 29 C 6.521071 8.908567 8.512576 12.927070 9.528911 30 C 5.824398 8.126210 7.909462 12.702173 9.051467 31 C 4.494982 6.773409 6.558168 11.442457 7.717279 32 H 7.039824 8.459063 7.685556 10.041030 7.979466 33 H 5.485209 7.208782 7.030516 11.452464 8.019825 34 H 2.503649 4.249304 3.238410 7.107528 3.831384 35 H 2.116673 4.255869 4.324773 9.777413 5.690271 36 H 3.480403 1.076056 2.205488 6.594701 2.930948 37 H 4.819560 2.726485 2.720139 4.572629 2.154179 38 H 6.850002 5.056389 4.635803 2.664717 3.396908 39 H 6.159557 5.870828 4.619178 2.667142 3.396641 40 H 3.755858 4.023301 2.673797 4.583905 2.142620 41 H 4.855593 7.116031 6.287209 9.838415 6.944579 42 H 7.578585 9.968320 9.584858 13.950858 10.597862 43 H 6.467110 8.670233 8.595820 13.570305 9.808510 44 H 3.050655 4.666865 4.602594 9.546727 5.747199 45 H 2.621850 3.920355 3.444852 7.860524 4.307029 46 H 2.745750 4.790405 4.148550 8.479566 5.022510 47 H 2.700173 4.528971 4.396956 9.376839 5.560222 48 H 3.427233 5.715109 5.378402 10.156591 6.479550 21 22 23 24 25 21 C 0.000000 22 C 1.381194 0.000000 23 C 2.404696 1.398172 0.000000 24 C 2.780672 2.419161 1.396987 0.000000 25 C 2.407824 2.781466 2.405197 1.382456 0.000000 26 C 8.010453 9.054320 9.017914 7.917470 6.705559 27 C 8.711347 9.629392 9.397464 8.181047 7.086237 28 C 10.088228 11.011396 10.762528 9.527827 8.452533 29 C 10.816240 11.836513 11.716784 10.542338 9.389617 30 C 10.267559 11.381448 11.422410 10.346384 9.112515 31 C 8.909758 10.042615 10.138065 9.111308 7.850420 32 H 8.859791 9.423003 9.178452 8.326435 7.691793 33 H 8.965855 10.018745 10.224574 9.407335 8.281595 34 H 5.161868 6.039028 5.864703 4.735518 3.559305 35 H 6.795797 8.059340 8.379485 7.516662 6.144855 36 H 2.916145 4.237657 5.263260 5.278208 4.283545 37 H 1.081002 2.127647 3.379901 3.861484 3.391662 38 H 2.141451 1.080256 2.149756 3.396617 3.861688 39 H 3.860971 3.396955 2.148863 1.080315 2.142152 40 H 3.384470 3.861224 3.385782 2.138434 1.079798 41 H 8.297465 9.103393 8.738237 7.465173 6.468011 42 H 11.891439 12.903203 12.758011 11.564099 10.430512 43 H 10.972645 12.136861 12.263515 11.238026 9.974257 44 H 6.688009 7.863561 8.214863 7.471933 6.225733 45 H 5.276158 6.330556 6.569922 5.821092 4.656969 46 H 6.378093 7.351720 7.219068 6.058830 4.838070 47 H 6.761579 7.902699 8.040243 7.066842 5.765435 48 H 7.788488 8.875650 8.857928 7.737306 6.466795 26 27 28 29 30 26 C 0.000000 27 C 1.390842 0.000000 28 C 2.398655 1.382612 0.000000 29 C 2.816027 2.424465 1.382412 0.000000 30 C 2.437074 2.783414 2.377692 1.387731 0.000000 31 C 1.389658 2.373258 2.711950 2.385199 1.380110 32 H 5.183492 5.182823 5.782354 6.348291 6.342700 33 H 3.340238 4.224859 4.646637 4.370500 3.508223 34 H 3.183017 3.590407 4.972397 5.854282 5.615973 35 H 2.705438 3.936473 4.874056 4.942965 4.030482 36 H 7.235964 8.264004 9.534045 9.935013 9.104291 37 H 8.304181 9.142894 10.501409 11.113262 10.441456 38 H 10.027482 10.649629 12.032230 12.824576 12.320952 39 H 8.147555 8.229578 9.529058 10.638394 10.582129 40 H 5.892464 6.152775 7.500128 8.492510 8.311973 41 H 2.140567 1.078112 2.142557 3.396468 3.861432 42 H 3.895370 3.394929 2.139103 1.079619 2.158967 43 H 3.399962 3.862728 3.372343 2.159775 1.079916 44 H 2.887011 4.182730 5.160534 5.220508 4.249729 45 H 3.444928 4.433607 5.670266 6.125476 5.453000 46 H 3.359191 3.616839 4.722802 5.487924 5.324361 47 H 3.998257 4.617604 5.529446 5.916083 5.449250 48 H 2.664536 3.043431 3.800998 4.218033 3.951751 31 32 33 34 35 31 C 0.000000 32 H 5.784925 0.000000 33 H 2.897888 4.150035 0.000000 34 H 4.418031 5.319478 5.200115 0.000000 35 H 2.795798 7.020207 4.412447 3.510863 0.000000 36 H 7.755269 9.303802 8.052695 5.284454 5.196720 37 H 9.066063 9.275636 9.017886 5.699292 6.814718 38 H 10.967967 10.217499 10.811851 7.063289 8.930251 39 H 9.418706 8.366636 9.793634 5.001680 8.048077 40 H 7.106854 7.202919 7.770161 2.753701 5.593358 41 H 3.357589 5.080155 4.917398 3.149792 4.415068 42 H 3.376613 7.039588 5.143385 6.903033 5.941014 43 H 2.128565 7.028479 3.755590 6.533559 4.520534 44 H 2.960268 5.149506 2.562770 3.526833 2.457738 45 H 4.132077 4.662043 3.720873 2.376760 3.251341 46 H 4.351166 7.430383 6.361100 2.581162 3.053565 47 H 4.501219 8.586114 6.690166 3.872758 2.513859 48 H 3.199964 7.619241 5.749624 3.675959 2.478452 36 37 38 39 40 36 H 0.000000 37 H 2.283539 0.000000 38 H 4.694991 2.453449 0.000000 39 H 6.291103 4.941749 4.287088 0.000000 40 H 4.752815 4.282704 4.941461 2.469767 0.000000 41 H 8.189368 8.841165 10.147756 7.409366 5.483232 42 H 10.990032 12.191766 13.895908 11.621806 9.513987 43 H 9.595156 11.060916 13.042069 11.528023 9.220002 44 H 5.530426 6.675747 8.660027 8.024391 5.823752 45 H 4.820584 5.442185 7.169081 6.361014 4.323242 46 H 5.807044 6.822089 8.376484 6.278639 3.953162 47 H 5.430814 6.959999 8.834560 7.472873 5.096787 48 H 6.718923 8.081144 9.867299 7.989619 5.618371 41 42 43 44 45 41 H 0.000000 42 H 4.275929 0.000000 43 H 4.940800 2.519933 0.000000 44 H 4.640669 6.229935 4.702390 0.000000 45 H 4.474393 7.182396 6.118840 1.768791 0.000000 46 H 3.382033 6.440502 6.187218 4.648653 4.319713 47 H 4.731609 6.820511 6.074856 4.775410 4.899777 48 H 3.324445 5.108104 4.707141 4.427837 4.770882 46 47 48 46 H 0.000000 47 H 1.770494 0.000000 48 H 1.767593 1.767883 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393424 0.0703519 0.0656439 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.7056161639 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.6657936134 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65150.chk" B after Tr= -0.000015 -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= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 3.73D-15 for 3563 3314. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2009 1005. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54787844 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 -0.000000289 0.000000537 -0.000000624 2 9 0.000000980 0.000001059 0.000000251 3 9 0.000001021 0.000000760 0.000000446 4 8 0.000000096 0.000000022 0.000000066 5 7 0.000000710 0.000000034 0.000000649 6 7 0.000000725 -0.000000529 0.000000931 7 7 0.000001122 -0.000000181 0.000001247 8 7 -0.000000455 -0.000000078 -0.000000305 9 7 -0.000002066 -0.000002319 -0.000000487 10 6 0.000001010 -0.000000582 0.000001252 11 6 0.000001161 0.000000146 0.000000965 12 6 0.000000417 0.000000071 0.000000367 13 6 0.000000348 0.000000378 0.000000089 14 6 0.000000116 0.000000623 -0.000000274 15 6 -0.000000051 0.000000824 -0.000000581 16 6 -0.000000285 0.000000404 -0.000000469 17 6 -0.000000563 0.000000006 -0.000000657 18 6 -0.000000717 -0.000000254 -0.000000434 19 6 -0.000001960 -0.000001868 -0.000000606 20 6 -0.000001032 -0.000000642 -0.000000602 21 6 -0.000001210 -0.000000911 -0.000000607 22 6 -0.000001465 -0.000001342 -0.000000573 23 6 -0.000001588 -0.000001500 -0.000000560 24 6 -0.000001397 -0.000001269 -0.000000446 25 6 -0.000001087 -0.000000874 -0.000000387 26 6 0.000000686 0.000000635 0.000000207 27 6 0.000000676 0.000000580 0.000000286 28 6 0.000000975 0.000000845 0.000000433 29 6 0.000001312 0.000001174 0.000000468 30 6 0.000001293 0.000001252 0.000000413 31 6 0.000001003 0.000000961 0.000000300 32 1 0.000001011 -0.000000816 0.000001406 33 1 0.000001356 0.000000385 0.000000955 34 1 -0.000000135 -0.000000151 -0.000000022 35 1 0.000000310 0.000000900 -0.000000264 36 1 -0.000000865 -0.000000030 -0.000000752 37 1 -0.000001199 -0.000000763 -0.000000597 38 1 -0.000001689 -0.000001499 -0.000000631 39 1 -0.000001438 -0.000001408 -0.000000420 40 1 -0.000000912 -0.000000677 -0.000000426 41 1 0.000000459 0.000000304 0.000000234 42 1 0.000001538 0.000001386 0.000000561 43 1 0.000001519 0.000001516 0.000000458 44 1 0.000000633 0.000000361 0.000000333 45 1 0.000000232 -0.000000133 0.000000290 46 1 -0.000000251 0.000000574 -0.000000575 47 1 -0.000000227 0.000001028 -0.000000831 48 1 0.000000171 0.000001057 -0.000000479 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002319 RMS 0.000000860 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 0.000000030 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= -5.46D-12 DEPred=-2.74D-11 R= 1.99D-01 Trust test= 1.99D-01 RLast= 8.72D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 0 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00173 0.00196 0.00310 0.00371 0.00691 Eigenvalues --- 0.00860 0.01142 0.01376 0.01700 0.01776 Eigenvalues --- 0.01839 0.01878 0.01945 0.02113 0.02127 Eigenvalues --- 0.02183 0.02194 0.02222 0.02231 0.02237 Eigenvalues --- 0.02247 0.02257 0.02267 0.02281 0.02296 Eigenvalues --- 0.02310 0.02319 0.02320 0.02335 0.02404 Eigenvalues --- 0.02503 0.02589 0.02658 0.03770 0.04565 Eigenvalues --- 0.04861 0.05001 0.05392 0.05463 0.05590 Eigenvalues --- 0.05706 0.06019 0.06601 0.06758 0.07133 Eigenvalues --- 0.07617 0.08081 0.08322 0.09526 0.12798 Eigenvalues --- 0.15292 0.15551 0.15887 0.15922 0.15996 Eigenvalues --- 0.16001 0.16001 0.16003 0.16006 0.16021 Eigenvalues --- 0.16031 0.16130 0.16233 0.16700 0.17182 Eigenvalues --- 0.19021 0.19625 0.20968 0.22059 0.22245 Eigenvalues --- 0.22712 0.23006 0.23139 0.23777 0.24111 Eigenvalues --- 0.24488 0.24647 0.24897 0.25001 0.25008 Eigenvalues --- 0.25607 0.25786 0.26023 0.26425 0.27438 Eigenvalues --- 0.29720 0.29863 0.30634 0.30965 0.32535 Eigenvalues --- 0.33769 0.34294 0.34803 0.34988 0.35047 Eigenvalues --- 0.35136 0.35329 0.35526 0.35894 0.35955 Eigenvalues --- 0.35992 0.36022 0.36034 0.36084 0.36179 Eigenvalues --- 0.36504 0.36575 0.36637 0.37341 0.38356 Eigenvalues --- 0.39233 0.41306 0.41933 0.42929 0.43212 Eigenvalues --- 0.43499 0.44250 0.46140 0.46472 0.47200 Eigenvalues --- 0.47266 0.47540 0.48007 0.48353 0.48635 Eigenvalues --- 0.48856 0.50051 0.51082 0.52332 0.52822 Eigenvalues --- 0.53079 0.53695 0.54955 0.56202 0.60955 Eigenvalues --- 0.64658 0.68365 1.29424 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 193 192 191 190 189 188 187 186 185 184 RFO step: Lambda=-1.79732843D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.63628 0.36372 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001146 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27545 -0.00000 0.00000 -0.00000 -0.00000 3.27545 R2 3.23734 0.00000 0.00000 0.00000 0.00000 3.23734 R3 2.56532 0.00000 -0.00000 0.00000 0.00000 2.56532 R4 2.53478 0.00000 0.00000 -0.00000 0.00000 2.53478 R5 2.65006 -0.00000 0.00000 -0.00000 -0.00000 2.65006 R6 1.83392 0.00000 -0.00000 0.00000 0.00000 1.83392 R7 2.54775 0.00000 0.00000 -0.00000 0.00000 2.54775 R8 2.54093 -0.00000 -0.00000 0.00000 -0.00000 2.54093 R9 2.72097 0.00000 0.00000 -0.00000 0.00000 2.72097 R10 2.49165 0.00000 -0.00000 0.00000 -0.00000 2.49165 R11 2.56303 0.00000 0.00000 0.00000 0.00000 2.56303 R12 2.48691 -0.00000 0.00000 -0.00000 -0.00000 2.48691 R13 2.45779 0.00000 0.00000 0.00000 0.00000 2.45779 R14 2.60049 -0.00000 -0.00000 0.00000 -0.00000 2.60049 R15 2.18994 0.00000 -0.00000 0.00000 0.00000 2.18994 R16 2.03545 0.00000 0.00000 -0.00000 0.00000 2.03545 R17 2.03596 -0.00000 -0.00000 -0.00000 -0.00000 2.03596 R18 2.92436 -0.00000 -0.00000 0.00000 -0.00000 2.92436 R19 2.05397 -0.00000 0.00000 -0.00000 -0.00000 2.05397 R20 2.05527 -0.00000 0.00000 0.00000 0.00000 2.05527 R21 2.95011 0.00000 0.00000 -0.00000 0.00000 2.95011 R22 2.86655 -0.00000 -0.00000 0.00000 -0.00000 2.86655 R23 2.88940 0.00000 -0.00000 0.00000 -0.00000 2.88940 R24 2.83308 -0.00000 -0.00000 -0.00000 -0.00000 2.83308 R25 2.06002 -0.00000 -0.00000 -0.00000 -0.00000 2.06002 R26 2.05621 -0.00000 -0.00000 0.00000 -0.00000 2.05621 R27 2.05719 0.00000 0.00000 -0.00000 -0.00000 2.05719 R28 2.05700 -0.00000 0.00000 -0.00000 0.00000 2.05700 R29 2.58350 -0.00000 -0.00000 0.00000 -0.00000 2.58350 R30 2.03345 0.00000 0.00000 -0.00000 0.00000 2.03345 R31 2.77062 -0.00000 -0.00000 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0.00534 0.00000 -0.00000 0.00000 0.00000 0.00534 D116 3.13996 0.00000 -0.00000 0.00000 -0.00000 3.13996 D117 -0.00564 0.00000 0.00000 -0.00000 0.00000 -0.00564 D118 3.13151 0.00000 -0.00000 0.00000 -0.00000 3.13151 D119 -3.14016 0.00000 0.00000 -0.00000 0.00000 -3.14016 D120 -0.00302 0.00000 -0.00000 0.00000 0.00000 -0.00302 D121 3.11986 -0.00000 -0.00000 0.00000 -0.00000 3.11986 D122 0.00151 -0.00000 -0.00000 0.00000 -0.00000 0.00151 D123 -0.01739 -0.00000 -0.00000 0.00000 -0.00000 -0.01739 D124 -3.13574 -0.00000 0.00000 -0.00000 -0.00000 -3.13574 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000072 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-6.562292D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901148 8.086286 6.690734 2 9 0 -1.728371 11.014379 3.034128 3 9 0 2.309237 9.219947 -0.088454 4 8 0 1.183026 8.321561 4.465791 5 7 0 1.082100 11.276536 4.991513 6 7 0 2.353298 11.065670 5.388070 7 7 0 2.189106 12.999842 4.228909 8 7 0 -0.473190 7.322536 6.508628 9 7 0 3.562756 4.012990 12.045126 10 6 0 2.973043 12.125793 4.907897 11 6 0 1.006461 12.426898 4.299482 12 6 0 0.044186 10.308588 5.234527 13 6 0 0.064050 9.132851 4.228538 14 6 0 -1.251566 8.307416 4.386442 15 6 0 -1.243531 7.077578 3.477986 16 6 0 -1.419508 7.883120 5.814509 17 6 0 -2.169787 7.365901 8.062214 18 6 0 -0.873568 7.026030 7.791394 19 6 0 2.812859 4.525970 11.325766 20 6 0 0.072006 6.389151 8.713280 21 6 0 -0.186724 6.321761 10.085615 22 6 0 0.705728 5.710495 10.944439 23 6 0 1.886738 5.156822 10.440906 24 6 0 2.159053 5.224997 9.072415 25 6 0 1.257275 5.835924 8.221093 26 6 0 0.181201 9.636756 2.802573 27 6 0 1.215632 9.197575 1.983112 28 6 0 1.303585 9.659261 0.682833 29 6 0 0.394442 10.553038 0.148338 30 6 0 -0.638784 11.002663 0.958324 31 6 0 -0.723226 10.538855 2.255420 32 1 0 4.028617 12.277123 5.059659 33 1 0 0.081375 12.794392 3.887267 34 1 0 1.035050 7.887699 5.321171 35 1 0 -2.084294 8.956770 4.115792 36 1 0 -2.728244 7.215780 8.969675 37 1 0 -1.085711 6.764865 10.490643 38 1 0 0.501058 5.664439 12.004129 39 1 0 3.072592 4.797653 8.685240 40 1 0 1.460715 5.884174 7.161732 41 1 0 1.945491 8.504570 2.369603 42 1 0 0.500682 10.889588 -0.871968 43 1 0 -1.373829 11.707988 0.599933 44 1 0 -0.910522 10.826672 5.195703 45 1 0 0.187955 9.910933 6.236566 46 1 0 -0.383978 6.452759 3.711920 47 1 0 -2.151511 6.493593 3.618074 48 1 0 -1.181180 7.376826 2.433268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829068 0.000000 3 F 8.625004 5.410432 0.000000 4 O 4.656844 4.216297 4.776673 0.000000 5 N 5.378783 3.434942 5.616181 3.003073 0.000000 6 N 6.179228 4.712079 5.779355 3.122542 1.348209 7 N 7.490947 4.551503 5.739483 4.791098 2.185591 8 N 2.551755 5.222771 7.406995 2.813234 4.511616 9 N 9.329700 12.578297 13.263012 9.037323 10.424308 10 C 7.348621 5.181654 5.817913 4.227505 2.074583 11 C 6.310975 3.328007 5.588894 4.112496 1.344604 12 C 3.966630 2.912362 5.886402 2.415820 1.439876 13 C 3.993759 2.859988 4.866710 1.402351 2.492778 14 C 2.842495 3.063290 5.791091 2.435926 3.824628 15 C 3.753257 3.991301 5.470960 2.900247 5.032948 16 C 1.733293 4.198892 7.108841 2.963857 4.295420 17 C 1.713126 6.227992 9.483277 5.008882 5.941131 18 C 2.539030 6.266514 8.776989 4.119176 5.452593 19 C 8.173692 11.466188 12.351983 8.007629 9.417453 20 C 3.976255 7.542337 9.512578 4.796846 6.225622 21 C 4.691147 8.609344 10.869269 6.120281 7.218697 22 C 6.062009 9.830008 11.688124 7.001312 8.158419 23 C 6.750512 10.111397 11.294022 6.797999 8.233725 24 C 6.282119 9.224420 9.995184 5.635807 7.377989 25 C 4.969769 7.914233 9.033649 4.504020 6.329387 26 C 5.198329 2.365994 3.613904 2.345141 2.879575 27 C 6.351735 3.615600 2.342618 2.632899 3.659288 28 C 7.499927 4.069113 1.341349 4.014318 4.607532 29 C 7.729730 3.612056 2.345132 4.923592 4.944963 30 C 6.817922 2.344418 3.600646 4.775942 4.393524 31 C 5.516380 1.357507 4.053282 3.665506 3.359997 32 H 8.261062 6.232191 6.229419 4.908822 3.112520 33 H 6.238680 2.677960 5.791924 4.642687 2.127133 34 H 4.172385 4.758486 5.715111 0.970468 3.405158 35 H 2.838189 2.351687 6.086712 3.346844 4.021722 36 H 2.445660 7.117572 10.556639 6.066775 6.843555 37 H 4.413759 8.606450 11.378506 6.623391 7.436061 38 H 6.758144 10.679566 12.733488 8.021965 9.000557 39 H 7.104838 9.676363 9.854802 5.813101 7.718912 40 H 4.908868 7.316173 8.025744 3.645005 5.825012 41 H 6.506692 4.498666 2.585754 2.238046 3.911988 42 H 8.753594 4.499093 2.583111 5.962552 5.904928 43 H 7.248950 2.555797 4.497688 5.740231 5.050119 44 H 3.702353 2.318732 6.393022 3.345339 2.052953 45 H 3.616374 3.891723 6.706950 2.579131 2.052930 46 H 4.228226 4.803662 5.417895 2.552693 5.201496 47 H 3.541167 4.577941 6.408560 3.896053 5.934569 48 H 4.646250 3.727230 4.683929 3.257782 5.184090 6 7 8 9 10 6 N 0.000000 7 N 2.260892 0.000000 8 N 4.822420 6.672086 0.000000 9 N 9.773406 11.989314 7.608861 0.000000 10 C 1.318526 1.356297 6.124552 10.821524 0.000000 11 C 2.202711 1.316014 5.755363 11.718511 2.080451 12 C 2.434902 3.585358 3.287479 9.919634 3.462243 13 C 3.212625 4.412423 2.960520 9.977623 4.228649 14 C 4.648254 5.820816 2.465670 10.013752 5.718325 15 C 5.700042 6.886224 3.136594 10.290188 6.731168 16 C 4.954244 6.458874 1.300605 8.866873 6.173874 17 C 6.426324 8.089219 2.300858 7.743878 7.684725 18 C 5.701519 7.599848 1.376120 6.844970 7.008463 19 C 8.845061 11.070724 6.467126 1.158867 9.948468 20 C 6.175042 8.263953 2.455389 5.378910 7.470342 21 C 7.143061 9.194690 3.725379 4.819617 8.395218 22 C 7.890857 10.021643 4.864663 3.500806 9.095967 23 C 7.788666 10.009660 5.071725 2.586678 8.964419 24 C 6.908371 9.160167 4.231002 3.503762 8.101036 25 C 6.047936 8.253942 2.852553 4.823023 7.313247 26 C 3.666687 4.168508 4.417996 11.335186 4.292095 27 C 4.046950 4.522001 5.181524 11.559975 4.496368 28 C 5.021866 4.951594 6.523581 12.887433 5.169336 29 C 5.617357 5.085148 7.186252 13.940732 5.637034 30 C 5.345949 4.762605 6.661579 13.763198 5.468623 31 C 4.422220 4.293343 5.338259 12.521777 4.818341 32 H 2.093362 2.143891 6.849358 10.830959 1.077111 33 H 3.225294 2.145101 6.092642 12.481334 3.138543 34 H 3.441184 5.353399 2.001063 8.161754 4.678467 35 H 5.075270 5.883975 3.315425 10.918080 6.020531 36 H 7.312429 8.950450 3.339673 7.700190 8.550494 37 H 7.507327 9.423835 4.067262 5.621164 8.739570 38 H 8.739355 10.821815 5.822283 3.478930 9.910414 39 H 7.118761 9.376318 4.866749 3.484937 8.244991 40 H 5.548917 7.730765 2.497083 5.636261 6.806226 41 H 3.979533 4.870712 4.937484 10.789141 4.540051 42 H 6.530793 5.772598 8.255028 14.950425 6.406841 43 H 6.101664 5.247176 7.413232 14.648389 6.134200 44 H 3.278208 3.907051 3.767492 10.646645 4.105195 45 H 2.596550 4.192450 2.685318 8.939485 3.798378 46 H 5.619707 7.053533 2.930196 9.537898 6.699497 47 H 6.658083 7.845084 3.443720 10.479572 7.723106 48 H 5.901776 6.797166 4.136757 11.234239 6.777466 11 12 13 14 15 11 C 0.000000 12 C 2.507492 0.000000 13 C 3.426940 1.547503 0.000000 14 C 4.698551 2.530397 1.561129 0.000000 15 C 5.861104 3.896547 2.548969 1.529006 0.000000 16 C 5.369036 2.891655 2.505609 1.499202 2.477742 17 C 7.061189 4.642941 4.775900 3.903956 4.685747 18 C 6.700547 4.260872 4.244027 3.657667 4.329552 19 C 10.726435 8.843496 8.896626 8.886681 9.195252 20 C 7.537188 5.240657 5.257458 4.914581 5.441771 21 C 8.495630 6.283404 6.501575 6.128400 6.734157 22 C 9.452829 7.360924 7.564893 7.319995 7.836865 23 C 9.557510 7.552621 7.597666 7.512106 7.872112 24 C 8.716464 6.711553 6.566849 6.564448 6.804945 25 C 7.673518 5.513247 5.313569 5.206448 5.503890 26 C 3.272107 2.526763 1.516911 2.515673 3.005900 27 C 3.979680 3.630198 2.524335 3.557450 3.574425 28 C 4.563797 4.767140 3.792832 4.698192 4.578839 29 C 4.595423 5.104092 4.332911 5.070867 5.084126 30 C 3.987306 4.385669 3.832032 4.403618 4.703266 31 C 3.276387 3.084967 2.547517 3.130451 3.707536 32 H 3.119893 4.447628 5.127865 6.640190 7.571823 33 H 1.077384 2.827669 3.677451 4.707320 5.882588 34 H 4.652848 2.617255 1.920180 2.505693 3.040652 35 H 4.650622 2.758515 2.158494 1.090113 2.155236 36 H 7.931865 5.585979 5.826702 4.937436 5.690529 37 H 8.646749 6.439052 6.792884 6.298272 7.021399 38 H 10.263911 8.222187 8.525297 8.251434 8.816784 39 H 9.039312 7.172801 6.907059 7.035371 7.137400 40 H 7.155841 5.029524 4.594367 4.575020 4.723044 41 H 4.471115 3.882941 2.718491 3.785193 3.665335 42 H 5.418766 6.151035 5.412202 6.114644 6.041175 43 H 4.457496 5.044655 4.676066 5.090824 5.453518 44 H 2.653066 1.086915 2.180419 2.667932 4.137288 45 H 3.279073 1.087603 2.157068 2.840149 4.205570 46 H 6.161890 4.167622 2.765957 2.155793 1.088097 47 H 6.755828 4.689157 3.499580 2.165697 1.088619 48 H 5.811347 4.236013 2.803073 2.164681 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.425409 0.000000 18 C 2.222775 1.367128 0.000000 19 C 7.717340 6.598693 5.686109 0.000000 20 C 3.586004 2.530526 1.466151 4.220048 0.000000 21 C 4.711682 3.019424 2.496237 3.709493 1.398137 22 C 5.962643 4.395018 3.763842 2.447144 2.416661 23 C 6.306149 5.195537 4.258303 1.427813 2.792236 24 C 5.521383 4.933846 3.752536 2.448201 2.416609 25 C 4.140993 3.756438 2.478202 3.711444 1.397559 26 C 3.835266 6.192556 5.728592 10.280592 6.745022 27 C 4.832324 7.195246 6.543432 10.566939 7.381754 28 C 6.074867 8.472253 7.887049 11.912204 8.757767 29 C 6.521071 8.908566 8.512576 12.927072 9.528911 30 C 5.824398 8.126208 7.909461 12.702174 9.051467 31 C 4.494981 6.773407 6.558167 11.442459 7.717279 32 H 7.039823 8.459057 7.685556 10.041042 7.979469 33 H 5.485207 7.208774 7.030513 11.452470 8.019825 34 H 2.503649 4.249302 3.238410 7.107530 3.831384 35 H 2.116673 4.255869 4.324773 9.777414 5.690272 36 H 3.480403 1.076056 2.205487 6.594700 2.930947 37 H 4.819558 2.726487 2.720139 4.572629 2.154179 38 H 6.850001 5.056390 4.635802 2.664717 3.396908 39 H 6.159559 5.870826 4.619178 2.667142 3.396641 40 H 3.755859 4.023299 2.673797 4.583905 2.142620 41 H 4.855594 7.116031 6.287209 9.838416 6.944579 42 H 7.578585 9.968319 9.584857 13.950860 10.597862 43 H 6.467109 8.670231 8.595819 13.570306 9.808509 44 H 3.050652 4.666858 4.602592 9.546731 5.747199 45 H 2.621849 3.920348 3.444850 7.860528 4.307030 46 H 2.745749 4.790407 4.148548 8.479560 5.022507 47 H 2.700174 4.528976 4.396956 9.376834 5.560221 48 H 3.427233 5.715111 5.378402 10.156587 6.479547 21 22 23 24 25 21 C 0.000000 22 C 1.381194 0.000000 23 C 2.404696 1.398172 0.000000 24 C 2.780672 2.419161 1.396987 0.000000 25 C 2.407824 2.781466 2.405197 1.382456 0.000000 26 C 8.010447 9.054316 9.017916 7.917476 6.705566 27 C 8.711342 9.629388 9.397465 8.181054 7.086243 28 C 10.088223 11.011392 10.762529 9.527834 8.452539 29 C 10.816235 11.836508 11.716786 10.542345 9.389623 30 C 10.267553 11.381443 11.422411 10.346390 9.112521 31 C 8.909752 10.042611 10.138066 9.111314 7.850427 32 H 8.859778 9.422995 9.178461 8.326461 7.691817 33 H 8.965843 10.018737 10.224578 9.407351 8.281610 34 H 5.161862 6.039024 5.864704 4.735525 3.559313 35 H 6.795795 8.059339 8.379485 7.516664 6.144856 36 H 2.916147 4.237657 5.263259 5.278205 4.283543 37 H 1.081002 2.127647 3.379902 3.861484 3.391662 38 H 2.141451 1.080256 2.149756 3.396617 3.861688 39 H 3.860971 3.396955 2.148863 1.080315 2.142152 40 H 3.384470 3.861224 3.385782 2.138434 1.079798 41 H 8.297460 9.103389 8.738238 7.465179 6.468017 42 H 11.891434 12.903198 12.758012 11.564105 10.430518 43 H 10.972640 12.136857 12.263516 11.238032 9.974263 44 H 6.688000 7.863555 8.214866 7.471944 6.225744 45 H 5.276147 6.330549 6.569926 5.821106 4.656984 46 H 6.378093 7.351718 7.219063 6.058821 4.838061 47 H 6.761583 7.902701 8.040239 7.066833 5.765425 48 H 7.788487 8.875648 8.857924 7.737300 6.466789 26 27 28 29 30 26 C 0.000000 27 C 1.390842 0.000000 28 C 2.398655 1.382612 0.000000 29 C 2.816027 2.424465 1.382412 0.000000 30 C 2.437074 2.783414 2.377692 1.387731 0.000000 31 C 1.389658 2.373258 2.711950 2.385199 1.380110 32 H 5.183491 5.182822 5.782353 6.348289 6.342698 33 H 3.340239 4.224860 4.646637 4.370500 3.508222 34 H 3.183017 3.590407 4.972397 5.854282 5.615973 35 H 2.705438 3.936473 4.874056 4.942964 4.030481 36 H 7.235962 8.264003 9.534044 9.935012 9.104289 37 H 8.304170 9.142884 10.501400 11.113252 10.441445 38 H 10.027474 10.649622 12.032223 12.824568 12.320945 39 H 8.147566 8.229589 9.529069 10.638405 10.582140 40 H 5.892478 6.152788 7.500140 8.492522 8.311985 41 H 2.140567 1.078112 2.142557 3.396468 3.861432 42 H 3.895370 3.394929 2.139103 1.079619 2.158967 43 H 3.399962 3.862728 3.372343 2.159775 1.079916 44 H 2.887011 4.182730 5.160534 5.220508 4.249729 45 H 3.444928 4.433607 5.670266 6.125476 5.453000 46 H 3.359192 3.616841 4.722805 5.487927 5.324363 47 H 3.998257 4.617604 5.529447 5.916083 5.449250 48 H 2.664536 3.043431 3.800999 4.218034 3.951752 31 32 33 34 35 31 C 0.000000 32 H 5.784924 0.000000 33 H 2.897888 4.150035 0.000000 34 H 4.418031 5.319480 5.200116 0.000000 35 H 2.795797 7.020206 4.412446 3.510863 0.000000 36 H 7.755266 9.303794 8.052686 5.284453 5.196720 37 H 9.066052 9.275609 9.017863 5.699282 6.814714 38 H 10.967960 10.217481 10.811837 7.063282 8.930249 39 H 9.418717 8.366678 9.793659 5.001692 8.048079 40 H 7.106867 7.202959 7.770187 2.753719 5.593361 41 H 3.357589 5.080154 4.917398 3.149792 4.415068 42 H 3.376613 7.039586 5.143385 6.903033 5.941013 43 H 2.128565 7.028477 3.755590 6.533559 4.520533 44 H 2.960268 5.149506 2.562770 3.526833 2.457739 45 H 4.132077 4.662043 3.720873 2.376761 3.251342 46 H 4.351168 7.430384 6.361101 2.581160 3.053565 47 H 4.501219 8.586114 6.690165 3.872757 2.513858 48 H 3.199966 7.619240 5.749624 3.675957 2.478453 36 37 38 39 40 36 H 0.000000 37 H 2.283545 0.000000 38 H 4.694993 2.453450 0.000000 39 H 6.291100 4.941749 4.287088 0.000000 40 H 4.752811 4.282704 4.941461 2.469767 0.000000 41 H 8.189367 8.841156 10.147750 7.409377 5.483245 42 H 10.990031 12.191755 13.895901 11.621817 9.513998 43 H 9.595153 11.060904 13.042061 11.528034 9.220013 44 H 5.530418 6.675728 8.660015 8.024408 5.823772 45 H 4.820577 5.442163 7.169068 6.361036 4.323268 46 H 5.807046 6.822091 8.376483 6.278628 3.953149 47 H 5.430820 6.960008 8.834565 7.472860 5.096771 48 H 6.718926 8.081145 9.867299 7.989610 5.618362 41 42 43 44 45 41 H 0.000000 42 H 4.275929 0.000000 43 H 4.940800 2.519933 0.000000 44 H 4.640669 6.229935 4.702390 0.000000 45 H 4.474393 7.182396 6.118840 1.768791 0.000000 46 H 3.382036 6.440505 6.187220 4.648653 4.319712 47 H 4.731610 6.820512 6.074856 4.775410 4.899777 48 H 3.324445 5.108105 4.707143 4.427837 4.770881 46 47 48 46 H 0.000000 47 H 1.770494 0.000000 48 H 1.767592 1.767883 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393425 0.0703518 0.0656439 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.7056591233 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.6658365713 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65150.chk" B after Tr= 0.000006 0.000004 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2322 102. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 2322 102. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54787844 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 -0.000000311 0.000000523 -0.000000601 2 9 0.000000977 0.000001065 0.000000255 3 9 0.000001002 0.000000763 0.000000458 4 8 0.000000091 0.000000023 0.000000080 5 7 0.000000787 -0.000000098 0.000000729 6 7 0.000000620 -0.000000460 0.000000863 7 7 0.000001282 -0.000000156 0.000001267 8 7 -0.000000471 -0.000000016 -0.000000394 9 7 -0.000002096 -0.000002290 -0.000000517 10 6 0.000000972 -0.000000575 0.000001242 11 6 0.000001141 0.000000109 0.000000990 12 6 0.000000458 0.000000126 0.000000374 13 6 0.000000352 0.000000335 0.000000100 14 6 0.000000104 0.000000624 -0.000000277 15 6 -0.000000044 0.000000830 -0.000000573 16 6 -0.000000179 0.000000346 -0.000000387 17 6 -0.000000678 0.000000025 -0.000000638 18 6 -0.000000720 -0.000000216 -0.000000558 19 6 -0.000002052 -0.000001808 -0.000000697 20 6 -0.000001013 -0.000000669 -0.000000532 21 6 -0.000001213 -0.000000956 -0.000000494 22 6 -0.000001387 -0.000001406 -0.000000631 23 6 -0.000001544 -0.000001530 -0.000000493 24 6 -0.000001372 -0.000001269 -0.000000293 25 6 -0.000001016 -0.000000875 -0.000000449 26 6 0.000000672 0.000000634 0.000000238 27 6 0.000000695 0.000000566 0.000000276 28 6 0.000001006 0.000000832 0.000000406 29 6 0.000001302 0.000001182 0.000000467 30 6 0.000001299 0.000001259 0.000000397 31 6 0.000000985 0.000000979 0.000000295 32 1 0.000000993 -0.000000816 0.000001398 33 1 0.000001289 0.000000413 0.000000923 34 1 -0.000000135 -0.000000143 -0.000000036 35 1 0.000000305 0.000000908 -0.000000270 36 1 -0.000000867 -0.000000033 -0.000000750 37 1 -0.000001219 -0.000000793 -0.000000616 38 1 -0.000001713 -0.000001519 -0.000000669 39 1 -0.000001441 -0.000001364 -0.000000429 40 1 -0.000000907 -0.000000644 -0.000000431 41 1 0.000000458 0.000000298 0.000000235 42 1 0.000001538 0.000001385 0.000000561 43 1 0.000001522 0.000001518 0.000000460 44 1 0.000000613 0.000000368 0.000000333 45 1 0.000000227 -0.000000137 0.000000279 46 1 -0.000000254 0.000000578 -0.000000575 47 1 -0.000000229 0.000001023 -0.000000831 48 1 0.000000167 0.000001060 -0.000000487 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002290 RMS 0.000000860 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 0.000000033 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= -2.18D-11 DEPred=-6.56D-12 R= 3.33D+00 Trust test= 3.33D+00 RLast= 3.19D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 0 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 -1 Eigenvalues --- 0.00173 0.00196 0.00310 0.00371 0.00691 Eigenvalues --- 0.00860 0.01142 0.01376 0.01700 0.01776 Eigenvalues --- 0.01839 0.01878 0.01945 0.02113 0.02127 Eigenvalues --- 0.02183 0.02194 0.02222 0.02231 0.02237 Eigenvalues --- 0.02247 0.02257 0.02267 0.02281 0.02296 Eigenvalues --- 0.02310 0.02319 0.02320 0.02335 0.02404 Eigenvalues --- 0.02503 0.02589 0.02658 0.03770 0.04565 Eigenvalues --- 0.04861 0.05001 0.05392 0.05463 0.05590 Eigenvalues --- 0.05706 0.06019 0.06601 0.06758 0.07133 Eigenvalues --- 0.07617 0.08081 0.08322 0.09526 0.12798 Eigenvalues --- 0.15292 0.15551 0.15887 0.15922 0.15996 Eigenvalues --- 0.16001 0.16001 0.16003 0.16006 0.16021 Eigenvalues --- 0.16031 0.16130 0.16233 0.16700 0.17182 Eigenvalues --- 0.19021 0.19625 0.20968 0.22059 0.22245 Eigenvalues --- 0.22712 0.23006 0.23139 0.23777 0.24111 Eigenvalues --- 0.24488 0.24647 0.24897 0.25001 0.25008 Eigenvalues --- 0.25607 0.25786 0.26023 0.26425 0.27438 Eigenvalues --- 0.29720 0.29863 0.30634 0.30965 0.32535 Eigenvalues --- 0.33769 0.34294 0.34803 0.34988 0.35047 Eigenvalues --- 0.35136 0.35329 0.35526 0.35894 0.35955 Eigenvalues --- 0.35992 0.36022 0.36034 0.36084 0.36179 Eigenvalues --- 0.36504 0.36575 0.36637 0.37341 0.38356 Eigenvalues --- 0.39233 0.41306 0.41933 0.42929 0.43212 Eigenvalues --- 0.43499 0.44250 0.46140 0.46472 0.47200 Eigenvalues --- 0.47266 0.47540 0.48007 0.48353 0.48635 Eigenvalues --- 0.48856 0.50051 0.51082 0.52332 0.52822 Eigenvalues --- 0.53079 0.53695 0.54955 0.56202 0.60955 Eigenvalues --- 0.64658 0.68365 1.29424 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 194 193 192 191 190 189 188 187 186 185 RFO step: Lambda=-2.06105150D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72891031D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004139 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27545 0.00000 0.00000 -0.00000 -0.00000 3.27545 R2 3.23734 0.00000 0.00000 -0.00000 -0.00000 3.23734 R3 2.56532 0.00000 0.00000 0.00000 0.00000 2.56532 R4 2.53478 -0.00000 0.00000 -0.00000 -0.00000 2.53478 R5 2.65006 -0.00000 0.00000 -0.00000 -0.00000 2.65006 R6 1.83392 0.00000 0.00000 -0.00000 -0.00000 1.83392 R7 2.54775 -0.00000 0.00000 -0.00000 -0.00000 2.54774 R8 2.54093 0.00000 0.00000 0.00000 0.00000 2.54093 R9 2.72097 0.00000 0.00000 0.00000 0.00000 2.72097 R10 2.49165 -0.00000 0.00000 0.00000 0.00000 2.49165 R11 2.56303 0.00000 0.00000 0.00000 0.00000 2.56303 R12 2.48691 0.00000 0.00000 -0.00000 -0.00000 2.48691 R13 2.45779 -0.00000 0.00000 -0.00000 -0.00000 2.45779 R14 2.60049 -0.00000 0.00000 0.00000 0.00000 2.60049 R15 2.18994 0.00000 0.00000 0.00000 0.00000 2.18994 R16 2.03545 0.00000 0.00000 -0.00000 -0.00000 2.03545 R17 2.03596 0.00000 0.00000 -0.00000 -0.00000 2.03596 R18 2.92436 -0.00000 0.00000 0.00000 0.00000 2.92436 R19 2.05397 -0.00000 0.00000 -0.00000 -0.00000 2.05397 R20 2.05527 -0.00000 0.00000 -0.00000 -0.00000 2.05527 R21 2.95011 0.00000 0.00000 -0.00000 -0.00000 2.95011 R22 2.86655 0.00000 0.00000 0.00000 0.00000 2.86655 R23 2.88940 0.00000 0.00000 0.00000 0.00000 2.88940 R24 2.83308 -0.00000 0.00000 0.00000 0.00000 2.83308 R25 2.06002 0.00000 0.00000 0.00000 0.00000 2.06002 R26 2.05621 -0.00000 0.00000 0.00000 0.00000 2.05621 R27 2.05719 0.00000 0.00000 0.00000 0.00000 2.05719 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58350 0.00000 0.00000 0.00000 0.00000 2.58350 R30 2.03345 0.00000 0.00000 -0.00000 -0.00000 2.03345 R31 2.77062 0.00000 0.00000 0.00000 0.00000 2.77062 R32 2.69818 -0.00000 0.00000 -0.00000 -0.00000 2.69817 R33 2.64210 0.00000 0.00000 0.00000 0.00000 2.64210 R34 2.64100 0.00000 0.00000 0.00000 0.00000 2.64100 R35 2.61008 -0.00000 0.00000 -0.00000 -0.00000 2.61008 R36 2.04280 0.00000 0.00000 -0.00000 -0.00000 2.04280 R37 2.64216 -0.00000 0.00000 -0.00000 -0.00000 2.64216 R38 2.04139 -0.00000 0.00000 -0.00000 -0.00000 2.04139 R39 2.63992 -0.00000 0.00000 -0.00000 -0.00000 2.63992 R40 2.61246 -0.00000 0.00000 0.00000 0.00000 2.61246 R41 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R42 2.04052 0.00000 0.00000 -0.00000 -0.00000 2.04052 R43 2.62831 0.00000 0.00000 0.00000 0.00000 2.62831 R44 2.62607 0.00000 0.00000 -0.00000 -0.00000 2.62607 R45 2.61276 -0.00000 0.00000 -0.00000 -0.00000 2.61276 R46 2.03734 -0.00000 0.00000 0.00000 0.00000 2.03734 R47 2.61238 -0.00000 0.00000 0.00000 0.00000 2.61238 R48 2.62243 -0.00000 0.00000 -0.00000 -0.00000 2.62243 R49 2.04018 -0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60803 0.00000 0.00000 0.00000 0.00000 2.60803 R51 2.04075 -0.00000 0.00000 -0.00000 -0.00000 2.04074 A1 1.56128 -0.00000 0.00000 -0.00000 -0.00000 1.56128 A2 1.86094 0.00000 0.00000 -0.00000 -0.00000 1.86094 A3 1.91584 0.00000 0.00000 0.00000 0.00000 1.91584 A4 2.12337 -0.00000 0.00000 0.00000 0.00000 2.12337 A5 2.24138 0.00000 0.00000 0.00000 0.00000 2.24138 A6 1.78269 0.00000 0.00000 0.00000 0.00000 1.78269 A7 1.78443 -0.00000 0.00000 -0.00000 -0.00000 1.78443 A8 1.95915 -0.00000 0.00000 0.00000 0.00000 1.95915 A9 2.01394 0.00000 0.00000 -0.00000 -0.00000 2.01394 A10 2.12032 0.00000 0.00000 0.00000 0.00000 2.12032 A11 2.14890 -0.00000 0.00000 -0.00000 -0.00000 2.14890 A12 1.92785 -0.00000 0.00000 0.00000 0.00000 1.92785 A13 2.13772 -0.00000 0.00000 -0.00000 -0.00000 2.13772 A14 2.21756 0.00000 0.00000 0.00000 0.00000 2.21756 A15 1.97336 -0.00000 0.00000 -0.00000 -0.00000 1.97336 A16 1.88252 0.00000 0.00000 0.00000 0.00000 1.88252 A17 1.88178 0.00000 0.00000 0.00000 0.00000 1.88178 A18 1.92858 0.00000 0.00000 0.00000 0.00000 1.92858 A19 1.89594 0.00000 0.00000 0.00000 0.00000 1.89594 A20 1.90001 -0.00000 0.00000 -0.00000 -0.00000 1.90001 A21 1.91750 -0.00000 0.00000 0.00000 0.00000 1.91750 A22 1.92777 -0.00000 0.00000 0.00000 0.00000 1.92777 A23 1.86460 0.00000 0.00000 -0.00000 -0.00000 1.86460 A24 1.90196 0.00000 0.00000 0.00000 0.00000 1.90197 A25 1.93874 -0.00000 0.00000 -0.00000 -0.00000 1.93874 A26 1.91326 -0.00000 0.00000 -0.00000 -0.00000 1.91326 A27 1.93988 -0.00000 0.00000 0.00000 0.00000 1.93988 A28 1.91813 0.00000 0.00000 0.00000 0.00000 1.91813 A29 1.87935 0.00000 0.00000 -0.00000 -0.00000 1.87935 A30 1.91655 -0.00000 0.00000 -0.00000 -0.00000 1.91655 A31 1.91307 0.00000 0.00000 -0.00000 -0.00000 1.91307 A32 1.89601 -0.00000 0.00000 -0.00000 -0.00000 1.89601 A33 1.91589 -0.00000 0.00000 -0.00000 -0.00000 1.91589 A34 1.92905 -0.00000 0.00000 0.00000 0.00000 1.92905 A35 1.92775 -0.00000 0.00000 -0.00000 -0.00000 1.92775 A36 1.89987 0.00000 0.00000 0.00000 0.00000 1.89987 A37 1.89542 0.00000 0.00000 0.00000 0.00000 1.89543 A38 1.89522 0.00000 0.00000 -0.00000 -0.00000 1.89522 A39 1.98525 0.00000 0.00000 -0.00000 -0.00000 1.98525 A40 2.14614 -0.00000 0.00000 -0.00000 -0.00000 2.14614 A41 2.15178 0.00000 0.00000 0.00000 0.00000 2.15178 A42 1.92914 -0.00000 0.00000 0.00000 0.00000 1.92914 A43 2.10859 -0.00000 0.00000 -0.00000 -0.00000 2.10859 A44 2.24521 0.00000 0.00000 0.00000 0.00000 2.24521 A45 1.98991 -0.00000 0.00000 -0.00000 -0.00000 1.98990 A46 2.08527 0.00000 0.00000 -0.00000 -0.00000 2.08527 A47 2.20796 -0.00000 0.00000 0.00000 0.00000 2.20796 A48 2.11620 0.00000 0.00000 0.00000 0.00000 2.11620 A49 2.09149 0.00000 0.00000 0.00000 0.00000 2.09149 A50 2.07549 -0.00000 0.00000 -0.00000 -0.00000 2.07549 A51 2.10841 -0.00000 0.00000 0.00000 0.00000 2.10841 A52 2.09659 0.00000 0.00000 0.00000 0.00000 2.09659 A53 2.07806 0.00000 0.00000 -0.00000 -0.00000 2.07805 A54 2.09106 0.00000 0.00000 0.00000 0.00000 2.09106 A55 2.10181 -0.00000 0.00000 -0.00000 -0.00000 2.10181 A56 2.09028 0.00000 0.00000 0.00000 0.00000 2.09028 A57 2.09400 -0.00000 0.00000 -0.00000 -0.00000 2.09400 A58 2.09695 -0.00000 0.00000 0.00000 0.00000 2.09695 A59 2.09222 0.00000 0.00000 -0.00000 -0.00000 2.09222 A60 2.09169 0.00000 0.00000 0.00000 0.00000 2.09169 A61 2.09049 0.00000 0.00000 0.00000 0.00000 2.09049 A62 2.10100 -0.00000 0.00000 -0.00000 -0.00000 2.10100 A63 2.10747 -0.00000 0.00000 0.00000 0.00000 2.10747 A64 2.08015 0.00000 0.00000 0.00000 0.00000 2.08015 A65 2.09555 0.00000 0.00000 -0.00000 -0.00000 2.09555 A66 2.10181 -0.00000 0.00000 -0.00000 -0.00000 2.10180 A67 2.13590 0.00000 0.00000 0.00000 0.00000 2.13590 A68 2.04547 -0.00000 0.00000 -0.00000 -0.00000 2.04547 A69 2.08975 0.00000 0.00000 0.00000 0.00000 2.08975 A70 2.08893 -0.00000 0.00000 0.00000 0.00000 2.08893 A71 2.10449 -0.00000 0.00000 -0.00000 -0.00000 2.10449 A72 2.07042 -0.00000 0.00000 0.00000 0.00000 2.07042 A73 2.07429 -0.00000 0.00000 0.00000 0.00000 2.07429 A74 2.13847 0.00000 0.00000 -0.00000 -0.00000 2.13847 A75 2.06400 0.00000 0.00000 0.00000 0.00000 2.06400 A76 2.09697 0.00000 0.00000 0.00000 0.00000 2.09697 A77 2.12219 -0.00000 0.00000 -0.00000 -0.00000 2.12219 A78 2.07743 0.00000 0.00000 0.00000 0.00000 2.07743 A79 2.12314 -0.00000 0.00000 -0.00000 -0.00000 2.12314 A80 2.08261 0.00000 0.00000 0.00000 0.00000 2.08261 A81 2.07537 0.00000 0.00000 0.00000 0.00000 2.07537 A82 2.05636 -0.00000 0.00000 -0.00000 -0.00000 2.05636 A83 2.15123 -0.00000 0.00000 0.00000 0.00000 2.15123 A84 3.14006 -0.00000 0.00000 0.00000 0.00000 3.14006 A85 3.14322 0.00000 0.00000 0.00000 0.00000 3.14322 D1 -0.00011 -0.00000 0.00000 -0.00000 -0.00000 -0.00011 D2 3.13485 -0.00000 0.00000 -0.00001 -0.00001 3.13485 D3 0.00582 0.00000 0.00000 0.00000 0.00000 0.00582 D4 -3.11403 0.00000 0.00000 -0.00001 -0.00001 -3.11403 D5 1.19292 0.00000 0.00000 -0.00000 -0.00000 1.19292 D6 -0.90578 -0.00000 0.00000 -0.00001 -0.00001 -0.90579 D7 -2.98556 0.00000 0.00000 -0.00001 -0.00001 -2.98557 D8 0.00637 -0.00000 0.00000 -0.00000 -0.00000 0.00637 D9 3.07665 -0.00000 0.00000 0.00000 0.00000 3.07666 D10 -0.00848 0.00000 0.00000 0.00000 0.00000 -0.00848 D11 -3.13962 -0.00000 0.00000 0.00000 0.00000 -3.13962 D12 -3.07259 0.00000 0.00000 -0.00000 -0.00000 -3.07259 D13 0.07945 0.00000 0.00000 -0.00000 -0.00000 0.07945 D14 -1.38410 0.00000 0.00000 -0.00000 -0.00000 -1.38410 D15 2.76128 0.00000 0.00000 -0.00000 -0.00000 2.76128 D16 0.71209 -0.00000 0.00000 -0.00000 -0.00000 0.71209 D17 1.67181 0.00000 0.00000 0.00000 0.00000 1.67181 D18 -0.46600 0.00000 0.00000 0.00000 0.00000 -0.46600 D19 -2.51518 -0.00000 0.00000 0.00000 0.00000 -2.51518 D20 -0.00246 0.00000 0.00000 0.00000 0.00000 -0.00246 D21 3.13092 0.00000 0.00000 0.00000 0.00000 3.13093 D22 -0.00238 0.00000 0.00000 -0.00000 -0.00000 -0.00238 D23 -3.13562 -0.00000 0.00000 -0.00000 -0.00000 -3.13562 D24 0.00638 -0.00000 0.00000 -0.00000 -0.00000 0.00638 D25 3.13693 0.00000 0.00000 0.00000 0.00000 3.13693 D26 -0.00567 0.00000 0.00000 0.00000 0.00000 -0.00567 D27 -3.14061 0.00000 0.00000 0.00001 0.00001 -3.14060 D28 0.01041 0.00000 0.00000 -0.00000 -0.00000 0.01041 D29 -3.14120 -0.00000 0.00000 0.00000 0.00000 -3.14120 D30 1.22801 -0.00000 0.00000 -0.00000 -0.00000 1.22801 D31 -2.94089 -0.00000 0.00000 -0.00000 -0.00000 -2.94089 D32 -0.83127 -0.00000 0.00000 -0.00000 -0.00000 -0.83127 D33 -2.94327 -0.00000 0.00000 -0.00000 -0.00000 -2.94327 D34 -0.82898 -0.00000 0.00000 -0.00000 -0.00000 -0.82899 D35 1.28064 -0.00000 0.00000 -0.00000 -0.00000 1.28064 D36 -0.86007 0.00000 0.00000 -0.00000 -0.00000 -0.86007 D37 1.25422 0.00000 0.00000 -0.00000 -0.00000 1.25421 D38 -2.91935 0.00000 0.00000 -0.00000 -0.00000 -2.91935 D39 -0.96851 0.00000 0.00000 -0.00000 -0.00000 -0.96852 D40 1.15674 -0.00000 0.00000 -0.00000 -0.00000 1.15674 D41 -3.06405 0.00000 0.00000 -0.00000 -0.00000 -3.06405 D42 -3.07651 0.00000 0.00000 -0.00000 -0.00000 -3.07652 D43 -0.95125 -0.00000 0.00000 -0.00000 -0.00000 -0.95126 D44 1.11114 0.00000 0.00000 -0.00000 -0.00000 1.11113 D45 1.08152 -0.00000 0.00000 -0.00000 -0.00000 1.08151 D46 -3.07641 -0.00000 0.00000 -0.00000 -0.00000 -3.07642 D47 -1.01402 0.00000 0.00000 -0.00000 -0.00000 -1.01402 D48 0.07373 0.00000 0.00000 0.00000 0.00000 0.07373 D49 -3.07216 0.00000 0.00000 0.00000 0.00000 -3.07216 D50 2.16480 -0.00000 0.00000 0.00000 0.00000 2.16480 D51 -0.98109 -0.00000 0.00000 0.00000 0.00000 -0.98109 D52 -2.01543 0.00000 0.00000 0.00000 0.00000 -2.01543 D53 1.12187 0.00000 0.00000 0.00000 0.00000 1.12187 D54 1.01590 0.00000 0.00000 -0.00001 -0.00001 1.01590 D55 3.11179 0.00000 0.00000 -0.00001 -0.00001 3.11179 D56 -1.07365 0.00000 0.00000 -0.00001 -0.00001 -1.07366 D57 -1.11027 -0.00000 0.00000 -0.00001 -0.00001 -1.11028 D58 0.98562 -0.00000 0.00000 -0.00001 -0.00001 0.98561 D59 3.08336 -0.00000 0.00000 -0.00001 -0.00001 3.08335 D60 3.09133 0.00000 0.00000 -0.00001 -0.00001 3.09132 D61 -1.09597 0.00000 0.00000 -0.00001 -0.00001 -1.09598 D62 1.00177 0.00000 0.00000 -0.00001 -0.00001 1.00176 D63 2.29778 0.00000 0.00000 0.00003 0.00003 2.29781 D64 -0.85107 0.00000 0.00000 0.00002 0.00002 -0.85106 D65 -1.84629 0.00000 0.00000 0.00003 0.00003 -1.84626 D66 1.28804 0.00000 0.00000 0.00002 0.00002 1.28806 D67 0.24572 0.00000 0.00000 0.00003 0.00003 0.24574 D68 -2.90314 0.00000 0.00000 0.00002 0.00002 -2.90312 D69 -0.01030 -0.00000 0.00000 0.00000 0.00000 -0.01030 D70 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D71 3.10739 0.00000 0.00000 0.00001 0.00001 3.10739 D72 -0.02336 0.00000 0.00000 0.00000 0.00000 -0.02335 D73 2.90728 0.00000 0.00000 0.00005 0.00005 2.90733 D74 -0.23431 0.00000 0.00000 0.00005 0.00005 -0.23427 D75 -0.24569 0.00000 0.00000 0.00005 0.00005 -0.24564 D76 2.89589 0.00000 0.00000 0.00005 0.00005 2.89594 D77 3.13284 -0.00000 0.00000 0.00000 0.00000 3.13284 D78 -0.02646 0.00000 0.00000 0.00001 0.00001 -0.02646 D79 -0.00875 -0.00000 0.00000 0.00000 0.00000 -0.00874 D80 3.11514 0.00000 0.00000 0.00001 0.00001 3.11514 D81 -3.13592 -0.00000 0.00000 -0.00000 -0.00000 -3.13592 D82 -0.00167 0.00000 0.00000 -0.00000 -0.00000 -0.00168 D83 0.00567 -0.00000 0.00000 -0.00000 -0.00000 0.00567 D84 3.13991 0.00000 0.00000 -0.00000 -0.00000 3.13991 D85 0.00561 0.00000 0.00000 -0.00000 -0.00000 0.00561 D86 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D87 -3.11845 -0.00000 0.00000 -0.00000 -0.00000 -3.11846 D88 0.01439 -0.00000 0.00000 -0.00000 -0.00000 0.01439 D89 3.13984 -0.00000 0.00000 -0.00000 -0.00000 3.13984 D90 0.00067 -0.00000 0.00000 -0.00000 -0.00000 0.00067 D91 0.00693 -0.00000 0.00000 -0.00000 -0.00000 0.00693 D92 -3.13223 -0.00000 0.00000 -0.00000 -0.00000 -3.13223 D93 3.14032 -0.00000 0.00000 0.00000 0.00000 3.14032 D94 0.00122 -0.00000 0.00000 -0.00000 -0.00000 0.00122 D95 -0.00370 -0.00000 0.00000 0.00000 0.00000 -0.00370 D96 3.14038 -0.00000 0.00000 0.00000 0.00000 3.14038 D97 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D98 -3.13370 -0.00000 0.00000 0.00000 0.00000 -3.13370 D99 3.13956 0.00000 0.00000 0.00000 0.00000 3.13957 D100 0.00539 -0.00000 0.00000 0.00000 0.00000 0.00539 D101 3.13400 -0.00000 0.00000 -0.00000 -0.00000 3.13400 D102 -0.01415 -0.00000 0.00000 -0.00000 -0.00000 -0.01415 D103 -0.00351 -0.00000 0.00000 0.00000 0.00000 -0.00351 D104 3.13152 0.00000 0.00000 0.00000 0.00000 3.13152 D105 0.03077 0.00000 0.00000 0.00000 0.00000 0.03077 D106 -3.13430 0.00000 0.00000 0.00000 0.00000 -3.13430 D107 -3.11498 0.00000 0.00000 -0.00000 -0.00000 -3.11499 D108 0.00313 0.00000 0.00000 -0.00000 -0.00000 0.00313 D109 -3.14026 0.00000 0.00000 0.00000 0.00000 -3.14026 D110 -0.00066 0.00000 0.00000 -0.00000 -0.00000 -0.00066 D111 0.00795 -0.00000 0.00000 -0.00000 -0.00000 0.00795 D112 -3.13564 -0.00000 0.00000 -0.00000 -0.00000 -3.13564 D113 -3.13826 -0.00000 0.00000 -0.00000 -0.00000 -3.13826 D114 -0.00363 -0.00000 0.00000 -0.00000 -0.00000 -0.00363 D115 0.00534 -0.00000 0.00000 0.00000 0.00000 0.00534 D116 3.13996 0.00000 0.00000 0.00000 0.00000 3.13996 D117 -0.00564 -0.00000 0.00000 -0.00000 -0.00000 -0.00564 D118 3.13151 -0.00000 0.00000 0.00000 0.00000 3.13151 D119 -3.14016 -0.00000 0.00000 -0.00000 -0.00000 -3.14016 D120 -0.00302 -0.00000 0.00000 0.00000 0.00000 -0.00302 D121 3.11986 0.00000 0.00000 0.00000 0.00000 3.11986 D122 0.00151 0.00000 0.00000 0.00000 0.00000 0.00151 D123 -0.01739 -0.00000 0.00000 0.00000 0.00000 -0.01739 D124 -3.13574 0.00000 0.00000 0.00000 0.00000 -3.13574 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 0.000041 0.000004 NO Predicted change in Energy=-1.489139D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901161 8.086267 6.690731 2 9 0 -1.728361 11.014395 3.034136 3 9 0 2.309216 9.219924 -0.088465 4 8 0 1.183018 8.321551 4.465786 5 7 0 1.082120 11.276525 4.991509 6 7 0 2.353317 11.065648 5.388062 7 7 0 2.189138 12.999823 4.228904 8 7 0 -0.473193 7.322548 6.508634 9 7 0 3.562771 4.013024 12.045132 10 6 0 2.973070 12.125767 4.907888 11 6 0 1.006488 12.426889 4.299480 12 6 0 0.044198 10.308587 5.234527 13 6 0 0.064048 9.132850 4.228538 14 6 0 -1.251574 8.307426 4.386448 15 6 0 -1.243555 7.077591 3.477986 16 6 0 -1.419513 7.883126 5.814513 17 6 0 -2.169800 7.365880 8.062209 18 6 0 -0.873575 7.026027 7.791395 19 6 0 2.812871 4.525998 11.325771 20 6 0 0.072002 6.389154 8.713282 21 6 0 -0.186761 6.321698 10.085608 22 6 0 0.705696 5.710441 10.944433 23 6 0 1.886745 5.156840 10.440911 24 6 0 2.159092 5.225078 9.072429 25 6 0 1.257309 5.835996 8.221106 26 6 0 0.181197 9.636754 2.802572 27 6 0 1.215620 9.197562 1.983107 28 6 0 1.303571 9.659248 0.682827 29 6 0 0.394434 10.553033 0.148336 30 6 0 -0.638783 11.002668 0.958327 31 6 0 -0.723224 10.538861 2.255423 32 1 0 4.028646 12.277086 5.059646 33 1 0 0.081404 12.794391 3.887269 34 1 0 1.035044 7.887694 5.321170 35 1 0 -2.084297 8.956788 4.115804 36 1 0 -2.728261 7.215751 8.969667 37 1 0 -1.085781 6.764742 10.490629 38 1 0 0.500999 5.664335 12.004115 39 1 0 3.072660 4.797791 8.685262 40 1 0 1.460776 5.884294 7.161752 41 1 0 1.945474 8.504551 2.369595 42 1 0 0.500674 10.889582 -0.871970 43 1 0 -1.373823 11.708000 0.599939 44 1 0 -0.910506 10.826680 5.195707 45 1 0 0.187967 9.910932 6.236565 46 1 0 -0.384002 6.452767 3.711908 47 1 0 -2.151536 6.493609 3.618084 48 1 0 -1.181216 7.376842 2.433268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829087 0.000000 3 F 8.625004 5.410432 0.000000 4 O 4.656851 4.216297 4.776672 0.000000 5 N 5.378813 3.434941 5.616182 3.003072 0.000000 6 N 6.179255 4.712079 5.779358 3.122541 1.348208 7 N 7.490978 4.551504 5.739488 4.791098 2.185591 8 N 2.551755 5.222769 7.406993 2.813231 4.511608 9 N 9.329702 12.578287 13.263008 9.037317 10.424283 10 C 7.348651 5.181654 5.817917 4.227505 2.074583 11 C 6.311006 3.328008 5.588898 4.112496 1.344604 12 C 3.966658 2.912361 5.886402 2.415821 1.439876 13 C 3.993770 2.859989 4.866710 1.402351 2.492777 14 C 2.842494 3.063291 5.791089 2.435926 3.824628 15 C 3.753240 3.991299 5.470955 2.900249 5.032948 16 C 1.733293 4.198897 7.108839 2.963857 4.295424 17 C 1.713126 6.228006 9.483277 5.008888 5.941156 18 C 2.539031 6.266519 8.776989 4.119179 5.452600 19 C 8.173694 11.466180 12.351979 8.007623 9.417430 20 C 3.976256 7.542338 9.512578 4.796847 6.225619 21 C 4.691147 8.609367 10.869286 6.120303 7.218741 22 C 6.062009 9.830024 11.688138 7.001328 8.158450 23 C 6.750514 10.111392 11.294019 6.797995 8.233708 24 C 6.282122 9.224395 9.995164 5.635780 7.377926 25 C 4.969773 7.914209 9.033629 4.503990 6.329324 26 C 5.198338 2.365994 3.613904 2.345140 2.879575 27 C 6.351739 3.615600 2.342618 2.632899 3.659288 28 C 7.499930 4.069114 1.341349 4.014318 4.607533 29 C 7.729736 3.612056 2.345132 4.923592 4.944964 30 C 6.817932 2.344418 3.600646 4.775942 4.393525 31 C 5.516392 1.357507 4.053282 3.665505 3.359997 32 H 8.261091 6.232191 6.229424 4.908822 3.112520 33 H 6.238712 2.677960 5.791927 4.642687 2.127133 34 H 4.172390 4.758485 5.715111 0.970468 3.405153 35 H 2.838190 2.351689 6.086713 3.346844 4.021721 36 H 2.445658 7.117586 10.556639 6.066782 6.843584 37 H 4.413758 8.606495 11.378539 6.623431 7.436149 38 H 6.758144 10.679594 12.733513 8.021992 9.000613 39 H 7.104842 9.676322 9.854765 5.813055 7.718813 40 H 4.908874 7.316129 8.025704 3.644942 5.824903 41 H 6.506693 4.498666 2.585754 2.238045 3.911989 42 H 8.753599 4.499093 2.583111 5.962552 5.904929 43 H 7.248962 2.555797 4.497688 5.740231 5.050120 44 H 3.702386 2.318731 6.393022 3.345340 2.052953 45 H 3.616404 3.891722 6.706951 2.579131 2.052930 46 H 4.228214 4.803657 5.417879 2.552692 5.201493 47 H 3.541138 4.577944 6.408557 3.896052 5.934569 48 H 4.646233 3.727224 4.683930 3.257791 5.184092 6 7 8 9 10 6 N 0.000000 7 N 2.260892 0.000000 8 N 4.822411 6.672078 0.000000 9 N 9.773375 11.989280 7.608861 0.000000 10 C 1.318526 1.356297 6.124543 10.821487 0.000000 11 C 2.202711 1.316014 5.755356 11.718482 2.080451 12 C 2.434902 3.585358 3.287472 9.919617 3.462243 13 C 3.212625 4.412424 2.960517 9.977616 4.228649 14 C 4.648254 5.820817 2.465672 10.013753 5.718325 15 C 5.700042 6.886225 3.136604 10.290205 6.731168 16 C 4.954246 6.458878 1.300604 8.866873 6.173877 17 C 6.426347 8.089245 2.300858 7.743880 7.684749 18 C 5.701525 7.599855 1.376120 6.844971 7.008469 19 C 8.845033 11.070694 6.467126 1.158867 9.948435 20 C 6.175038 8.263949 2.455389 5.378911 7.470338 21 C 7.143109 9.194739 3.725384 4.819616 8.395268 22 C 7.890891 10.021677 4.864667 3.500805 9.096003 23 C 7.788644 10.009637 5.071725 2.586678 8.964395 24 C 6.908295 9.160092 4.230999 3.503762 8.100954 25 C 6.047862 8.253871 2.852549 4.823023 7.313170 26 C 3.666688 4.168511 4.417994 11.335179 4.292096 27 C 4.046952 4.522005 5.181522 11.559970 4.496371 28 C 5.021868 4.951599 6.523579 12.887428 5.169340 29 C 5.617359 5.085153 7.186251 13.940725 5.637037 30 C 5.345950 4.762609 6.661577 13.763191 5.468625 31 C 4.422221 4.293345 5.338257 12.521769 4.818343 32 H 2.093362 2.143891 6.849348 10.830917 1.077111 33 H 3.225294 2.145101 6.092635 12.481308 3.138543 34 H 3.441179 5.353395 2.001060 8.161749 4.678462 35 H 5.075269 5.883976 3.315424 10.918078 6.020530 36 H 7.312458 8.950482 3.339673 7.700196 8.550525 37 H 7.507422 9.423933 4.067271 5.621162 8.739671 38 H 8.739418 10.821881 5.822288 3.478930 9.910483 39 H 7.118639 9.376197 4.866743 3.484938 8.244859 40 H 5.548787 7.730644 2.497073 5.636260 6.806094 41 H 3.979535 4.870716 4.937482 10.789137 4.540054 42 H 6.530795 5.772604 8.255027 14.950418 6.406845 43 H 6.101665 5.247179 7.413231 14.648380 6.134202 44 H 3.278208 3.907051 3.767487 10.646630 4.105195 45 H 2.596550 4.192450 2.685309 8.939466 3.798378 46 H 5.619704 7.053529 2.930213 9.537923 6.699494 47 H 6.658083 7.845086 3.443727 10.479587 7.723107 48 H 5.901781 6.797169 4.136768 11.234260 6.777471 11 12 13 14 15 11 C 0.000000 12 C 2.507493 0.000000 13 C 3.426941 1.547503 0.000000 14 C 4.698552 2.530397 1.561128 0.000000 15 C 5.861104 3.896547 2.548969 1.529006 0.000000 16 C 5.369040 2.891660 2.505610 1.499202 2.477742 17 C 7.061215 4.642962 4.775908 3.903956 4.685738 18 C 6.700554 4.260879 4.244031 3.657668 4.329554 19 C 10.726410 8.843480 8.896619 8.886682 9.195267 20 C 7.537186 5.240656 5.257458 4.914583 5.441779 21 C 8.495674 6.283440 6.501596 6.128407 6.734156 22 C 9.452860 7.360948 7.564909 7.320001 7.836868 23 C 9.557491 7.552609 7.597661 7.512108 7.872126 24 C 8.716399 6.711508 6.566824 6.564445 6.804969 25 C 7.673456 5.513199 5.313541 5.206445 5.503914 26 C 3.272109 2.526763 1.516911 2.515672 3.005897 27 C 3.979683 3.630198 2.524335 3.557448 3.574422 28 C 4.563800 4.767141 3.792832 4.698191 4.578834 29 C 4.595426 5.104092 4.332911 5.070866 5.084121 30 C 3.987308 4.385669 3.832032 4.403618 4.703261 31 C 3.276389 3.084967 2.547518 3.130451 3.707533 32 H 3.119893 4.447628 5.127865 6.640190 7.571823 33 H 1.077384 2.827669 3.677452 4.707321 5.882588 34 H 4.652844 2.617252 1.920180 2.505694 3.040659 35 H 4.650623 2.758513 2.158494 1.090114 2.155236 36 H 7.931895 5.586004 5.826711 4.937434 5.690518 37 H 8.646839 6.439123 6.792925 6.298285 7.021391 38 H 10.263969 8.222231 8.525323 8.251443 8.816781 39 H 9.039209 7.172729 6.907017 7.035364 7.137431 40 H 7.155734 5.029439 4.594313 4.575011 4.723081 41 H 4.471118 3.882942 2.718491 3.785191 3.665332 42 H 5.418769 6.151035 5.412202 6.114643 6.041170 43 H 4.457498 5.044655 4.676066 5.090824 5.453514 44 H 2.653066 1.086915 2.180420 2.667933 4.137288 45 H 3.279073 1.087603 2.157068 2.840149 4.205572 46 H 6.161886 4.167622 2.765953 2.155793 1.088097 47 H 6.755829 4.689157 3.499580 2.165697 1.088619 48 H 5.811348 4.236014 2.803076 2.164681 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.425409 0.000000 18 C 2.222775 1.367128 0.000000 19 C 7.717340 6.598695 5.686109 0.000000 20 C 3.586005 2.530527 1.466151 4.220048 0.000000 21 C 4.711686 3.019421 2.496238 3.709493 1.398137 22 C 5.962646 4.395017 3.763842 2.447143 2.416661 23 C 6.306150 5.195540 4.258304 1.427813 2.792237 24 C 5.521381 4.933851 3.752537 2.448201 2.416610 25 C 4.140991 3.756443 2.478203 3.711443 1.397559 26 C 3.835267 6.192563 5.728595 10.280586 6.745022 27 C 4.832323 7.195250 6.543434 10.566934 7.381754 28 C 6.074866 8.472256 7.887050 11.912199 8.757767 29 C 6.521072 8.908571 8.512578 12.927066 9.528912 30 C 5.824400 8.126216 7.909464 12.702168 9.051467 31 C 4.494983 6.773416 6.558171 11.442452 7.717280 32 H 7.039826 8.459082 7.685561 10.041006 7.979463 33 H 5.485212 7.208799 7.030521 11.452448 8.019823 34 H 2.503649 4.249307 3.238412 7.107525 3.831384 35 H 2.116673 4.255868 4.324773 9.777412 5.690271 36 H 3.480403 1.076056 2.205488 6.594705 2.930950 37 H 4.819566 2.726479 2.720141 4.572627 2.154180 38 H 6.850005 5.056387 4.635803 2.664716 3.396908 39 H 6.159555 5.870832 4.619178 2.667142 3.396641 40 H 3.755855 4.023307 2.673798 4.583904 2.142620 41 H 4.855592 7.116032 6.287209 9.838412 6.944579 42 H 7.578585 9.968323 9.584859 13.950855 10.597862 43 H 6.467112 8.670240 8.595822 13.570299 9.808510 44 H 3.050659 4.666883 4.602600 9.546717 5.747199 45 H 2.621853 3.920374 3.444858 7.860512 4.307029 46 H 2.745753 4.790404 4.148557 8.479584 5.022522 47 H 2.700170 4.528956 4.396952 9.376848 5.560223 48 H 3.427233 5.715102 5.378405 10.156606 6.479557 21 22 23 24 25 21 C 0.000000 22 C 1.381194 0.000000 23 C 2.404696 1.398172 0.000000 24 C 2.780672 2.419160 1.396986 0.000000 25 C 2.407823 2.781465 2.405197 1.382456 0.000000 26 C 8.010468 9.054332 9.017911 7.917452 6.705541 27 C 8.711361 9.629403 9.397462 8.181031 7.086219 28 C 10.088242 11.011407 10.762526 9.527812 8.452517 29 C 10.816255 11.836524 11.716782 10.542322 9.389601 30 C 10.267574 11.381459 11.422407 10.346367 9.112498 31 C 8.909773 10.042627 10.138062 9.111290 7.850403 32 H 8.859830 9.423033 9.178434 8.326372 7.691735 33 H 8.965884 10.018766 10.224562 9.407294 8.281556 34 H 5.161882 6.039039 5.864700 4.735500 3.559284 35 H 6.795801 8.059343 8.379484 7.516658 6.144850 36 H 2.916141 4.237655 5.263264 5.278215 4.283553 37 H 1.081002 2.127646 3.379901 3.861484 3.391662 38 H 2.141450 1.080256 2.149756 3.396616 3.861687 39 H 3.860970 3.396955 2.148863 1.080315 2.142152 40 H 3.384470 3.861223 3.385782 2.138433 1.079797 41 H 8.297478 9.103403 8.738235 7.465157 6.467994 42 H 11.891453 12.903214 12.758009 11.564084 10.430497 43 H 10.972661 12.136872 12.263512 11.238009 9.974240 44 H 6.688034 7.863578 8.214856 7.471904 6.225703 45 H 5.276187 6.330575 6.569913 5.821055 4.656929 46 H 6.378098 7.351728 7.219085 6.058856 4.838096 47 H 6.761566 7.902691 8.040251 7.066865 5.765457 48 H 7.788490 8.875655 8.857941 7.737325 6.466813 26 27 28 29 30 26 C 0.000000 27 C 1.390843 0.000000 28 C 2.398656 1.382612 0.000000 29 C 2.816027 2.424465 1.382412 0.000000 30 C 2.437074 2.783414 2.377692 1.387731 0.000000 31 C 1.389658 2.373258 2.711950 2.385199 1.380110 32 H 5.183493 5.182825 5.782357 6.348293 6.342701 33 H 3.340240 4.224862 4.646640 4.370503 3.508225 34 H 3.183016 3.590408 4.972397 5.854282 5.615973 35 H 2.705438 3.936474 4.874057 4.942966 4.030483 36 H 7.235970 8.264006 9.534048 9.935017 9.104297 37 H 8.304210 9.142921 10.501436 11.113290 10.441485 38 H 10.027501 10.649648 12.032249 12.824595 12.320972 39 H 8.147525 8.229549 9.529030 10.638365 10.582100 40 H 5.892429 6.152741 7.500097 8.492480 8.311942 41 H 2.140567 1.078112 2.142557 3.396468 3.861432 42 H 3.895370 3.394929 2.139103 1.079619 2.158967 43 H 3.399962 3.862727 3.372343 2.159775 1.079916 44 H 2.887011 4.182730 5.160534 5.220508 4.249728 45 H 3.444928 4.433608 5.670267 6.125476 5.453000 46 H 3.359183 3.616828 4.722791 5.487913 5.324352 47 H 3.998257 4.617603 5.529445 5.916083 5.449251 48 H 2.664536 3.043434 3.800998 4.218030 3.951746 31 32 33 34 35 31 C 0.000000 32 H 5.784925 0.000000 33 H 2.897890 4.150035 0.000000 34 H 4.418030 5.319475 5.200113 0.000000 35 H 2.795799 7.020206 4.412447 3.510863 0.000000 36 H 7.755276 9.303825 8.052715 5.284459 5.196719 37 H 9.066093 9.275714 9.017947 5.699319 6.814727 38 H 10.967987 10.217555 10.811890 7.063306 8.930256 39 H 9.418676 8.366532 9.793568 5.001650 8.048070 40 H 7.106822 7.202819 7.770093 2.753653 5.593350 41 H 3.357589 5.080158 4.917401 3.149792 4.415068 42 H 3.376613 7.039590 5.143389 6.903033 5.941015 43 H 2.128566 7.028479 3.755592 6.533559 4.520536 44 H 2.960267 5.149505 2.562769 3.526831 2.457737 45 H 4.132077 4.662043 3.720872 2.376758 3.251339 46 H 4.351159 7.430380 6.361097 2.581168 3.053565 47 H 4.501220 8.586114 6.690167 3.872760 2.513861 48 H 3.199961 7.619246 5.749623 3.675969 2.478449 36 37 38 39 40 36 H 0.000000 37 H 2.283523 0.000000 38 H 4.694985 2.453448 0.000000 39 H 6.291113 4.941749 4.287088 0.000000 40 H 4.752827 4.282705 4.941460 2.469766 0.000000 41 H 8.189369 8.841190 10.147774 7.409337 5.483197 42 H 10.990035 12.191793 13.895927 11.621778 9.513958 43 H 9.595163 11.060946 13.042089 11.527994 9.219972 44 H 5.530445 6.675797 8.660056 8.024345 5.823700 45 H 4.820605 5.442242 7.169115 6.360958 4.323173 46 H 5.807040 6.822088 8.376488 6.278671 3.953200 47 H 5.430796 6.959974 8.834544 7.472906 5.096828 48 H 6.718914 8.081141 9.867301 7.989643 5.618397 41 42 43 44 45 41 H 0.000000 42 H 4.275928 0.000000 43 H 4.940800 2.519933 0.000000 44 H 4.640669 6.229935 4.702390 0.000000 45 H 4.474394 7.182397 6.118840 1.768791 0.000000 46 H 3.382023 6.440490 6.187210 4.648653 4.319716 47 H 4.731607 6.820511 6.074858 4.775411 4.899777 48 H 3.324450 5.108101 4.707135 4.427835 4.770884 46 47 48 46 H 0.000000 47 H 1.770494 0.000000 48 H 1.767593 1.767883 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393420 0.0703520 0.0656438 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.7054911867 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.6656686407 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65150.chk" B after Tr= -0.000023 -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= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 1367 31. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 1305 831. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54787844 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 -0.000000233 0.000000495 -0.000000553 2 9 0.000001006 0.000001036 0.000000238 3 9 0.000001067 0.000000743 0.000000412 4 8 0.000000147 -0.000000041 0.000000105 5 7 0.000000577 0.000000100 0.000000726 6 7 0.000000797 -0.000000562 0.000000857 7 7 0.000001316 -0.000000261 0.000001266 8 7 -0.000000444 -0.000000038 -0.000000456 9 7 -0.000002095 -0.000002239 -0.000000520 10 6 0.000000968 -0.000000433 0.000001236 11 6 0.000001100 0.000000001 0.000001011 12 6 0.000000477 0.000000001 0.000000320 13 6 0.000000282 0.000000540 0.000000088 14 6 0.000000144 0.000000603 -0.000000314 15 6 -0.000000054 0.000000879 -0.000000497 16 6 -0.000000268 0.000000355 -0.000000451 17 6 -0.000000708 0.000000071 -0.000000640 18 6 -0.000000779 -0.000000265 -0.000000423 19 6 -0.000001839 -0.000002069 -0.000000501 20 6 -0.000001018 -0.000000670 -0.000000485 21 6 -0.000001265 -0.000000868 -0.000000637 22 6 -0.000001534 -0.000001295 -0.000000576 23 6 -0.000001587 -0.000001463 -0.000000459 24 6 -0.000001391 -0.000001256 -0.000000565 25 6 -0.000001101 -0.000000881 -0.000000477 26 6 0.000000717 0.000000607 0.000000195 27 6 0.000000695 0.000000540 0.000000316 28 6 0.000000896 0.000000886 0.000000441 29 6 0.000001343 0.000001176 0.000000437 30 6 0.000001282 0.000001231 0.000000466 31 6 0.000000941 0.000001015 0.000000287 32 1 0.000000987 -0.000000827 0.000001416 33 1 0.000001318 0.000000448 0.000000920 34 1 -0.000000140 -0.000000126 -0.000000061 35 1 0.000000305 0.000000885 -0.000000262 36 1 -0.000000814 -0.000000056 -0.000000745 37 1 -0.000001181 -0.000000746 -0.000000621 38 1 -0.000001681 -0.000001505 -0.000000598 39 1 -0.000001395 -0.000001428 -0.000000421 40 1 -0.000000925 -0.000000667 -0.000000444 41 1 0.000000467 0.000000311 0.000000246 42 1 0.000001545 0.000001385 0.000000560 43 1 0.000001514 0.000001519 0.000000466 44 1 0.000000615 0.000000365 0.000000316 45 1 0.000000236 -0.000000136 0.000000300 46 1 -0.000000257 0.000000562 -0.000000587 47 1 -0.000000234 0.000001034 -0.000000837 48 1 0.000000204 0.000001043 -0.000000496 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002239 RMS 0.000000860 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 0.000000038 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= -1.00D-11 DEPred=-1.49D-11 R= 6.72D-01 Trust test= 6.72D-01 RLast= 1.18D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 0 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 0 Eigenvalues --- 0.00173 0.00196 0.00310 0.00371 0.00691 Eigenvalues --- 0.00860 0.01142 0.01376 0.01700 0.01776 Eigenvalues --- 0.01839 0.01878 0.01945 0.02113 0.02127 Eigenvalues --- 0.02183 0.02194 0.02222 0.02231 0.02237 Eigenvalues --- 0.02247 0.02257 0.02267 0.02281 0.02296 Eigenvalues --- 0.02310 0.02319 0.02320 0.02335 0.02404 Eigenvalues --- 0.02503 0.02589 0.02658 0.03770 0.04565 Eigenvalues --- 0.04861 0.05001 0.05392 0.05463 0.05590 Eigenvalues --- 0.05706 0.06019 0.06601 0.06758 0.07133 Eigenvalues --- 0.07617 0.08081 0.08322 0.09526 0.12798 Eigenvalues --- 0.15292 0.15551 0.15887 0.15922 0.15996 Eigenvalues --- 0.16001 0.16001 0.16003 0.16006 0.16021 Eigenvalues --- 0.16031 0.16130 0.16233 0.16700 0.17182 Eigenvalues --- 0.19021 0.19625 0.20968 0.22059 0.22245 Eigenvalues --- 0.22712 0.23006 0.23139 0.23777 0.24111 Eigenvalues --- 0.24488 0.24647 0.24897 0.25001 0.25008 Eigenvalues --- 0.25607 0.25786 0.26023 0.26425 0.27438 Eigenvalues --- 0.29720 0.29863 0.30634 0.30965 0.32535 Eigenvalues --- 0.33769 0.34294 0.34803 0.34988 0.35047 Eigenvalues --- 0.35136 0.35329 0.35526 0.35894 0.35955 Eigenvalues --- 0.35992 0.36022 0.36034 0.36084 0.36179 Eigenvalues --- 0.36504 0.36575 0.36637 0.37341 0.38356 Eigenvalues --- 0.39233 0.41306 0.41933 0.42929 0.43212 Eigenvalues --- 0.43499 0.44250 0.46140 0.46472 0.47200 Eigenvalues --- 0.47266 0.47540 0.48007 0.48353 0.48635 Eigenvalues --- 0.48856 0.50051 0.51082 0.52332 0.52822 Eigenvalues --- 0.53079 0.53695 0.54955 0.56202 0.60955 Eigenvalues --- 0.64658 0.68365 1.29424 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 195 194 193 192 191 190 189 188 187 186 RFO step: Lambda=-3.79499712D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72891029D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006035 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27545 0.00000 0.00000 0.00000 0.00000 3.27545 R2 3.23734 -0.00000 0.00000 0.00000 0.00000 3.23734 R3 2.56532 -0.00000 0.00000 -0.00000 -0.00000 2.56532 R4 2.53478 0.00000 0.00000 0.00000 0.00000 2.53478 R5 2.65006 0.00000 0.00000 0.00000 0.00000 2.65006 R6 1.83392 -0.00000 0.00000 -0.00000 -0.00000 1.83392 R7 2.54774 0.00000 0.00000 0.00000 0.00000 2.54775 R8 2.54093 -0.00000 0.00000 -0.00000 -0.00000 2.54093 R9 2.72097 0.00000 0.00000 0.00000 0.00000 2.72097 R10 2.49165 0.00000 0.00000 -0.00000 -0.00000 2.49165 R11 2.56303 -0.00000 0.00000 -0.00000 -0.00000 2.56303 R12 2.48691 0.00000 0.00000 0.00000 0.00000 2.48691 R13 2.45779 -0.00000 0.00000 0.00000 0.00000 2.45779 R14 2.60049 0.00000 0.00000 -0.00000 -0.00000 2.60049 R15 2.18994 -0.00000 0.00000 -0.00000 -0.00000 2.18994 R16 2.03545 -0.00000 0.00000 0.00000 0.00000 2.03545 R17 2.03596 -0.00000 0.00000 0.00000 0.00000 2.03596 R18 2.92436 -0.00000 0.00000 -0.00000 -0.00000 2.92436 R19 2.05397 -0.00000 0.00000 0.00000 0.00000 2.05397 R20 2.05527 0.00000 0.00000 0.00000 0.00000 2.05527 R21 2.95011 0.00000 0.00000 0.00000 0.00000 2.95011 R22 2.86655 -0.00000 0.00000 -0.00000 -0.00000 2.86655 R23 2.88940 -0.00000 0.00000 -0.00000 -0.00000 2.88940 R24 2.83308 0.00000 0.00000 -0.00000 -0.00000 2.83308 R25 2.06002 -0.00000 0.00000 -0.00000 -0.00000 2.06002 R26 2.05621 -0.00000 0.00000 -0.00000 -0.00000 2.05621 R27 2.05719 0.00000 0.00000 0.00000 0.00000 2.05719 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58350 -0.00000 0.00000 -0.00000 -0.00000 2.58350 R30 2.03345 -0.00000 0.00000 0.00000 0.00000 2.03345 R31 2.77062 -0.00000 0.00000 -0.00000 -0.00000 2.77062 R32 2.69817 0.00000 0.00000 0.00000 0.00000 2.69818 R33 2.64210 -0.00000 0.00000 -0.00000 -0.00000 2.64210 R34 2.64100 -0.00000 0.00000 -0.00000 -0.00000 2.64100 R35 2.61008 0.00000 0.00000 0.00000 0.00000 2.61008 R36 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 R37 2.64216 0.00000 0.00000 -0.00000 -0.00000 2.64216 R38 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R39 2.63992 0.00000 0.00000 0.00000 0.00000 2.63992 R40 2.61246 0.00000 0.00000 -0.00000 -0.00000 2.61246 R41 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R42 2.04052 0.00000 0.00000 0.00000 0.00000 2.04052 R43 2.62831 -0.00000 0.00000 -0.00000 -0.00000 2.62831 R44 2.62607 -0.00000 0.00000 0.00000 0.00000 2.62607 R45 2.61276 0.00000 0.00000 0.00000 0.00000 2.61276 R46 2.03734 -0.00000 0.00000 -0.00000 -0.00000 2.03734 R47 2.61238 -0.00000 0.00000 -0.00000 -0.00000 2.61238 R48 2.62243 0.00000 0.00000 0.00000 0.00000 2.62243 R49 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60803 -0.00000 0.00000 -0.00000 -0.00000 2.60803 R51 2.04074 0.00000 0.00000 0.00000 0.00000 2.04075 A1 1.56128 0.00000 0.00000 0.00000 0.00000 1.56128 A2 1.86094 -0.00000 0.00000 0.00000 0.00000 1.86094 A3 1.91584 -0.00000 0.00000 -0.00000 -0.00000 1.91584 A4 2.12337 -0.00000 0.00000 -0.00000 -0.00000 2.12337 A5 2.24138 0.00000 0.00000 0.00000 0.00000 2.24138 A6 1.78269 -0.00000 0.00000 -0.00000 -0.00000 1.78269 A7 1.78443 0.00000 0.00000 0.00000 0.00000 1.78443 A8 1.95915 0.00000 0.00000 -0.00000 -0.00000 1.95915 A9 2.01394 -0.00000 0.00000 0.00000 0.00000 2.01394 A10 2.12032 -0.00000 0.00000 -0.00000 -0.00000 2.12032 A11 2.14890 0.00000 0.00000 0.00000 0.00000 2.14890 A12 1.92785 -0.00000 0.00000 0.00000 0.00000 1.92785 A13 2.13772 0.00000 0.00000 0.00000 0.00000 2.13772 A14 2.21756 -0.00000 0.00000 -0.00000 -0.00000 2.21756 A15 1.97336 0.00000 0.00000 0.00000 0.00000 1.97336 A16 1.88252 -0.00000 0.00000 -0.00000 -0.00000 1.88252 A17 1.88178 -0.00000 0.00000 -0.00000 -0.00000 1.88178 A18 1.92858 -0.00000 0.00000 -0.00000 -0.00000 1.92858 A19 1.89594 -0.00000 0.00000 -0.00000 -0.00000 1.89594 A20 1.90001 0.00000 0.00000 0.00000 0.00000 1.90001 A21 1.91750 0.00000 0.00000 -0.00000 -0.00000 1.91750 A22 1.92777 0.00000 0.00000 -0.00000 -0.00000 1.92777 A23 1.86460 -0.00000 0.00000 0.00000 0.00000 1.86460 A24 1.90197 -0.00000 0.00000 -0.00000 -0.00000 1.90196 A25 1.93874 0.00000 0.00000 0.00000 0.00000 1.93875 A26 1.91326 0.00000 0.00000 0.00000 0.00000 1.91326 A27 1.93988 0.00000 0.00000 -0.00000 -0.00000 1.93988 A28 1.91813 -0.00000 0.00000 -0.00000 -0.00000 1.91813 A29 1.87935 -0.00000 0.00000 0.00000 0.00000 1.87935 A30 1.91655 0.00000 0.00000 0.00000 0.00000 1.91655 A31 1.91307 -0.00000 0.00000 0.00000 0.00000 1.91307 A32 1.89601 0.00000 0.00000 0.00000 0.00000 1.89601 A33 1.91589 0.00000 0.00000 0.00000 0.00000 1.91589 A34 1.92905 -0.00000 0.00000 -0.00000 -0.00000 1.92905 A35 1.92775 0.00000 0.00000 0.00000 0.00000 1.92775 A36 1.89987 -0.00000 0.00000 -0.00000 -0.00000 1.89987 A37 1.89543 -0.00000 0.00000 -0.00000 -0.00000 1.89542 A38 1.89522 -0.00000 0.00000 0.00000 0.00000 1.89522 A39 1.98525 -0.00000 0.00000 0.00000 0.00000 1.98525 A40 2.14614 0.00000 0.00000 0.00000 0.00000 2.14614 A41 2.15178 -0.00000 0.00000 -0.00000 -0.00000 2.15178 A42 1.92914 -0.00000 0.00000 -0.00000 -0.00000 1.92914 A43 2.10859 0.00000 0.00000 0.00000 0.00000 2.10859 A44 2.24521 -0.00000 0.00000 -0.00000 -0.00000 2.24521 A45 1.98990 0.00000 0.00000 0.00000 0.00000 1.98991 A46 2.08527 -0.00000 0.00000 0.00000 0.00000 2.08527 A47 2.20796 -0.00000 0.00000 -0.00000 -0.00000 2.20796 A48 2.11620 -0.00000 0.00000 -0.00000 -0.00000 2.11620 A49 2.09149 -0.00000 0.00000 -0.00000 -0.00000 2.09149 A50 2.07549 0.00000 0.00000 0.00000 0.00000 2.07549 A51 2.10841 -0.00000 0.00000 -0.00000 -0.00000 2.10840 A52 2.09659 -0.00000 0.00000 -0.00000 -0.00000 2.09659 A53 2.07805 0.00000 0.00000 0.00000 0.00000 2.07806 A54 2.09106 -0.00000 0.00000 -0.00000 -0.00000 2.09106 A55 2.10181 0.00000 0.00000 0.00000 0.00000 2.10181 A56 2.09028 -0.00000 0.00000 -0.00000 -0.00000 2.09028 A57 2.09400 0.00000 0.00000 0.00000 0.00000 2.09400 A58 2.09695 -0.00000 0.00000 -0.00000 -0.00000 2.09695 A59 2.09222 -0.00000 0.00000 0.00000 0.00000 2.09223 A60 2.09169 0.00000 0.00000 -0.00000 -0.00000 2.09169 A61 2.09049 -0.00000 0.00000 -0.00000 -0.00000 2.09049 A62 2.10100 0.00000 0.00000 0.00000 0.00000 2.10100 A63 2.10747 -0.00000 0.00000 -0.00000 -0.00000 2.10747 A64 2.08015 -0.00000 0.00000 -0.00000 -0.00000 2.08015 A65 2.09555 0.00000 0.00000 0.00000 0.00000 2.09555 A66 2.10180 0.00000 0.00000 0.00000 0.00000 2.10181 A67 2.13590 -0.00000 0.00000 -0.00000 -0.00000 2.13590 A68 2.04547 0.00000 0.00000 0.00000 0.00000 2.04547 A69 2.08975 -0.00000 0.00000 -0.00000 -0.00000 2.08975 A70 2.08893 0.00000 0.00000 0.00000 0.00000 2.08893 A71 2.10449 0.00000 0.00000 0.00000 0.00000 2.10449 A72 2.07042 -0.00000 0.00000 -0.00000 -0.00000 2.07042 A73 2.07429 -0.00000 0.00000 -0.00000 -0.00000 2.07429 A74 2.13847 0.00000 0.00000 0.00000 0.00000 2.13847 A75 2.06400 -0.00000 0.00000 -0.00000 -0.00000 2.06400 A76 2.09697 0.00000 0.00000 0.00000 0.00000 2.09697 A77 2.12219 0.00000 0.00000 0.00000 0.00000 2.12219 A78 2.07743 0.00000 0.00000 0.00000 0.00000 2.07743 A79 2.12314 0.00000 0.00000 0.00000 0.00000 2.12314 A80 2.08261 -0.00000 0.00000 -0.00000 -0.00000 2.08261 A81 2.07537 -0.00000 0.00000 -0.00000 -0.00000 2.07537 A82 2.05636 0.00000 0.00000 0.00000 0.00000 2.05636 A83 2.15123 0.00000 0.00000 -0.00000 -0.00000 2.15123 A84 3.14006 -0.00000 0.00000 -0.00000 -0.00000 3.14006 A85 3.14322 -0.00000 0.00000 -0.00000 -0.00000 3.14321 D1 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00011 D2 3.13485 0.00000 0.00000 0.00001 0.00001 3.13486 D3 0.00582 -0.00000 0.00000 -0.00000 -0.00000 0.00582 D4 -3.11403 -0.00000 0.00000 0.00001 0.00001 -3.11403 D5 1.19292 -0.00000 0.00000 0.00001 0.00001 1.19293 D6 -0.90579 0.00000 0.00000 0.00001 0.00001 -0.90578 D7 -2.98557 -0.00000 0.00000 0.00001 0.00001 -2.98556 D8 0.00637 0.00000 0.00000 0.00000 0.00000 0.00637 D9 3.07666 0.00000 0.00000 -0.00000 -0.00000 3.07665 D10 -0.00848 -0.00000 0.00000 -0.00000 -0.00000 -0.00848 D11 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000380 0.000006 NO RMS Displacement 0.000060 0.000004 NO Predicted change in Energy=-3.171665D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901142 8.086295 6.690736 2 9 0 -1.728375 11.014372 3.034125 3 9 0 2.309245 9.219958 -0.088450 4 8 0 1.183030 8.321566 4.465793 5 7 0 1.082091 11.276541 4.991515 6 7 0 2.353289 11.065680 5.388074 7 7 0 2.189092 12.999850 4.228911 8 7 0 -0.473189 7.322531 6.508626 9 7 0 3.562748 4.012974 12.045123 10 6 0 2.973031 12.125806 4.907902 11 6 0 1.006449 12.426902 4.299482 12 6 0 0.044181 10.308589 5.234527 13 6 0 0.064051 9.132852 4.228538 14 6 0 -1.251562 8.307412 4.386440 15 6 0 -1.243519 7.077572 3.477986 16 6 0 -1.419505 7.883118 5.814507 17 6 0 -2.169781 7.365910 8.062216 18 6 0 -0.873565 7.026032 7.791394 19 6 0 2.812853 4.525956 11.325763 20 6 0 0.072007 6.389150 8.713279 21 6 0 -0.186708 6.321790 10.085619 22 6 0 0.705742 5.710519 10.944442 23 6 0 1.886735 5.156813 10.440904 24 6 0 2.159035 5.224959 9.072409 25 6 0 1.257259 5.835890 8.221087 26 6 0 0.181203 9.636757 2.802573 27 6 0 1.215637 9.197580 1.983114 28 6 0 1.303590 9.659268 0.682835 29 6 0 0.394444 10.553040 0.148338 30 6 0 -0.638785 11.002661 0.958323 31 6 0 -0.723227 10.538852 2.255418 32 1 0 4.028604 12.277139 5.059665 33 1 0 0.081363 12.794392 3.887265 34 1 0 1.035054 7.887702 5.321172 35 1 0 -2.084292 8.956762 4.115787 36 1 0 -2.728236 7.215793 8.969679 37 1 0 -1.085680 6.764921 10.490648 38 1 0 0.501084 5.664487 12.004135 39 1 0 3.072560 4.797590 8.685231 40 1 0 1.460688 5.884119 7.161722 41 1 0 1.945499 8.504579 2.369607 42 1 0 0.500685 10.889591 -0.871967 43 1 0 -1.373833 11.707982 0.599931 44 1 0 -0.910530 10.826668 5.195702 45 1 0 0.187950 9.910934 6.236566 46 1 0 -0.383966 6.452754 3.711927 47 1 0 -2.151499 6.493586 3.618069 48 1 0 -1.181161 7.376818 2.433268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829060 0.000000 3 F 8.625004 5.410432 0.000000 4 O 4.656842 4.216296 4.776673 0.000000 5 N 5.378769 3.434942 5.616181 3.003073 0.000000 6 N 6.179216 4.712080 5.779356 3.122542 1.348209 7 N 7.490933 4.551503 5.739479 4.791097 2.185591 8 N 2.551755 5.222771 7.406996 2.813236 4.511620 9 N 9.329698 12.578300 13.263015 9.037326 10.424320 10 C 7.348608 5.181654 5.817911 4.227505 2.074583 11 C 6.310960 3.328007 5.588892 4.112495 1.344604 12 C 3.966618 2.912362 5.886402 2.415820 1.439877 13 C 3.993754 2.859988 4.866710 1.402351 2.492778 14 C 2.842496 3.063289 5.791091 2.435926 3.824628 15 C 3.753264 3.991302 5.470962 2.900245 5.032948 16 C 1.733293 4.198890 7.108842 2.963858 4.295418 17 C 1.713126 6.227986 9.483277 5.008880 5.941120 18 C 2.539030 6.266511 8.776989 4.119176 5.452590 19 C 8.173691 11.466192 12.351985 8.007632 9.417464 20 C 3.976254 7.542337 9.512579 4.796847 6.225623 21 C 4.691147 8.609334 10.869261 6.120272 7.218677 22 C 6.062008 9.830000 11.688118 7.001305 8.158406 23 C 6.750511 10.111400 11.294024 6.798001 8.233734 24 C 6.282117 9.224431 9.995195 5.635820 7.378018 25 C 4.969768 7.914244 9.033660 4.504035 6.329416 26 C 5.198325 2.365994 3.613904 2.345141 2.879576 27 C 6.351734 3.615600 2.342618 2.632900 3.659288 28 C 7.499925 4.069113 1.341349 4.014318 4.607532 29 C 7.729727 3.612056 2.345132 4.923592 4.944964 30 C 6.817917 2.344418 3.600646 4.775942 4.393525 31 C 5.516374 1.357507 4.053282 3.665506 3.359997 32 H 8.261049 6.232191 6.229418 4.908822 3.112520 33 H 6.238666 2.677960 5.791921 4.642686 2.127134 34 H 4.172382 4.758486 5.715111 0.970468 3.405160 35 H 2.838189 2.351686 6.086711 3.346845 4.021723 36 H 2.445660 7.117565 10.556638 6.066772 6.843542 37 H 4.413759 8.606430 11.378491 6.623373 7.436021 38 H 6.758144 10.679553 12.733478 8.021953 9.000532 39 H 7.104837 9.676381 9.854820 5.813122 7.718958 40 H 4.908866 7.316193 8.025763 3.645035 5.825062 41 H 6.506692 4.498666 2.585754 2.238046 3.911988 42 H 8.753591 4.499093 2.583111 5.962552 5.904929 43 H 7.248944 2.555797 4.497688 5.740231 5.050120 44 H 3.702338 2.318733 6.393023 3.345339 2.052953 45 H 3.616361 3.891723 6.706950 2.579130 2.052930 46 H 4.228230 4.803666 5.417903 2.552695 5.201498 47 H 3.541181 4.577939 6.408559 3.896053 5.934569 48 H 4.646259 3.727234 4.683926 3.257776 5.184089 6 7 8 9 10 6 N 0.000000 7 N 2.260892 0.000000 8 N 4.822425 6.672090 0.000000 9 N 9.773421 11.989330 7.608860 0.000000 10 C 1.318526 1.356297 6.124557 10.821540 0.000000 11 C 2.202711 1.316014 5.755367 11.718524 2.080451 12 C 2.434902 3.585358 3.287482 9.919642 3.462243 13 C 3.212625 4.412422 2.960522 9.977627 4.228648 14 C 4.648255 5.820815 2.465670 10.013750 5.718325 15 C 5.700041 6.886224 3.136589 10.290179 6.731167 16 C 4.954243 6.458872 1.300605 8.866872 6.173872 17 C 6.426313 8.089207 2.300859 7.743876 7.684713 18 C 5.701516 7.599845 1.376120 6.844969 7.008460 19 C 8.845074 11.070739 6.467125 1.158867 9.948483 20 C 6.175044 8.263955 2.455389 5.378909 7.470344 21 C 7.143039 9.194669 3.725377 4.819616 8.395195 22 C 7.890842 10.021628 4.864661 3.500805 9.095951 23 C 7.788676 10.009671 5.071724 2.586678 8.964431 24 C 6.908406 9.160202 4.231003 3.503762 8.101073 25 C 6.047971 8.253975 2.852556 4.823023 7.313283 26 C 3.666687 4.168507 4.417997 11.335189 4.292094 27 C 4.046950 4.521998 5.181525 11.559978 4.496367 28 C 5.021866 4.951591 6.523581 12.887436 5.169335 29 C 5.617358 5.085146 7.186253 13.940735 5.637033 30 C 5.345950 4.762604 6.661579 13.763202 5.468623 31 C 4.422221 4.293342 5.338260 12.521781 4.818341 32 H 2.093362 2.143891 6.849363 10.830977 1.077111 33 H 3.225295 2.145101 6.092645 12.481346 3.138543 34 H 3.441187 5.353400 2.001065 8.161757 4.678468 35 H 5.075271 5.883975 3.315425 10.918080 6.020531 36 H 7.312416 8.950436 3.339673 7.700187 8.550480 37 H 7.507283 9.423790 4.067257 5.621164 8.739524 38 H 8.739326 10.821785 5.822280 3.478930 9.910383 39 H 7.118817 9.376373 4.866751 3.484936 8.245051 40 H 5.548977 7.730820 2.497087 5.636261 6.806287 41 H 3.979532 4.870709 4.937486 10.789144 4.540049 42 H 6.530794 5.772596 8.255028 14.950428 6.406840 43 H 6.101664 5.247175 7.413233 14.648392 6.134200 44 H 3.278208 3.907052 3.767494 10.646652 4.105195 45 H 2.596550 4.192451 2.685322 8.939493 3.798378 46 H 5.619708 7.053535 2.930187 9.537884 6.699500 47 H 6.658084 7.845082 3.443718 10.479565 7.723106 48 H 5.901773 6.797163 4.136752 11.234228 6.777463 11 12 13 14 15 11 C 0.000000 12 C 2.507492 0.000000 13 C 3.426938 1.547503 0.000000 14 C 4.698550 2.530397 1.561129 0.000000 15 C 5.861104 3.896546 2.548969 1.529006 0.000000 16 C 5.369033 2.891653 2.505609 1.499202 2.477742 17 C 7.061178 4.642931 4.775896 3.903957 4.685751 18 C 6.700544 4.260869 4.244026 3.657666 4.329550 19 C 10.726446 8.843503 8.896629 8.886680 9.195243 20 C 7.537189 5.240657 5.257459 4.914580 5.441767 21 C 8.495610 6.283388 6.501565 6.128397 6.734156 22 C 9.452815 7.360913 7.564886 7.319992 7.836863 23 C 9.557519 7.552626 7.597668 7.512105 7.872105 24 C 8.716494 6.711575 6.566862 6.564449 6.804933 25 C 7.673547 5.513269 5.313582 5.206450 5.503878 26 C 3.272105 2.526763 1.516911 2.515673 3.005901 27 C 3.979678 3.630198 2.524335 3.557450 3.574427 28 C 4.563795 4.767140 3.792832 4.698192 4.578841 29 C 4.595422 5.104092 4.332911 5.070867 5.084128 30 C 3.987305 4.385670 3.832031 4.403618 4.703268 31 C 3.276386 3.084968 2.547517 3.130450 3.707538 32 H 3.119893 4.447628 5.127864 6.640190 7.571822 33 H 1.077384 2.827670 3.677450 4.707320 5.882589 34 H 4.652849 2.617256 1.920181 2.505692 3.040648 35 H 4.650623 2.758516 2.158495 1.090113 2.155236 36 H 7.931852 5.585969 5.826698 4.937436 5.690535 37 H 8.646708 6.439020 6.792865 6.298266 7.021403 38 H 10.263885 8.222168 8.525285 8.251430 8.816783 39 H 9.039359 7.172834 6.907079 7.035374 7.137384 40 H 7.155890 5.029563 4.594392 4.575023 4.723026 41 H 4.471113 3.882941 2.718491 3.785194 3.665336 42 H 5.418765 6.151035 5.412202 6.114644 6.041178 43 H 4.457495 5.044655 4.676066 5.090823 5.453520 44 H 2.653067 1.086915 2.180419 2.667932 4.137288 45 H 3.279074 1.087603 2.157068 2.840149 4.205569 46 H 6.161892 4.167623 2.765959 2.155793 1.088097 47 H 6.755826 4.689156 3.499580 2.165697 1.088619 48 H 5.811345 4.236012 2.803070 2.164681 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.425410 0.000000 18 C 2.222774 1.367128 0.000000 19 C 7.717339 6.598691 5.686108 0.000000 20 C 3.586004 2.530526 1.466151 4.220047 0.000000 21 C 4.711680 3.019425 2.496237 3.709493 1.398137 22 C 5.962641 4.395018 3.763841 2.447143 2.416661 23 C 6.306148 5.195536 4.258303 1.427813 2.792236 24 C 5.521383 4.933843 3.752536 2.448201 2.416609 25 C 4.140994 3.756435 2.478202 3.711443 1.397559 26 C 3.835266 6.192553 5.728591 10.280595 6.745022 27 C 4.832324 7.195245 6.543432 10.566942 7.381754 28 C 6.074867 8.472252 7.887049 11.912207 8.757767 29 C 6.521071 8.908563 8.512575 12.927075 9.528911 30 C 5.824396 8.126204 7.909460 12.702177 9.051467 31 C 4.494980 6.773402 6.558165 11.442462 7.717279 32 H 7.039822 8.459046 7.685553 10.041059 7.979471 33 H 5.485205 7.208764 7.030511 11.452481 8.019827 34 H 2.503649 4.249300 3.238409 7.107532 3.831384 35 H 2.116673 4.255869 4.324773 9.777414 5.690272 36 H 3.480404 1.076056 2.205487 6.594696 2.930946 37 H 4.819554 2.726490 2.720137 4.572629 2.154179 38 H 6.849999 5.056392 4.635802 2.664717 3.396907 39 H 6.159560 5.870823 4.619177 2.667141 3.396641 40 H 3.755861 4.023295 2.673796 4.583906 2.142620 41 H 4.855595 7.116031 6.287209 9.838418 6.944580 42 H 7.578585 9.968317 9.584856 13.950863 10.597862 43 H 6.467107 8.670226 8.595817 13.570310 9.808509 44 H 3.050650 4.666847 4.602588 9.546737 5.747198 45 H 2.621847 3.920337 3.444846 7.860536 4.307031 46 H 2.745747 4.790407 4.148542 8.479546 5.022497 47 H 2.700177 4.528987 4.396959 9.376828 5.560220 48 H 3.427234 5.715116 5.378399 10.156575 6.479542 21 22 23 24 25 21 C 0.000000 22 C 1.381194 0.000000 23 C 2.404696 1.398172 0.000000 24 C 2.780673 2.419161 1.396987 0.000000 25 C 2.407824 2.781466 2.405197 1.382456 0.000000 26 C 8.010438 9.054309 9.017918 7.917488 6.705578 27 C 8.711333 9.629382 9.397467 8.181065 7.086255 28 C 10.088215 11.011386 10.762531 9.527844 8.452550 29 C 10.816227 11.836502 11.716788 10.542355 9.389634 30 C 10.267544 11.381436 11.422414 10.346401 9.112532 31 C 8.909742 10.042604 10.138069 9.111326 7.850438 32 H 8.859754 9.422978 9.178474 8.326502 7.691855 33 H 8.965826 10.018725 10.224587 9.407378 8.281636 34 H 5.161854 6.039018 5.864706 4.735537 3.559328 35 H 6.795793 8.059337 8.379486 7.516666 6.144859 36 H 2.916150 4.237658 5.263256 5.278200 4.283538 37 H 1.081002 2.127648 3.379902 3.861484 3.391662 38 H 2.141451 1.080256 2.149756 3.396617 3.861688 39 H 3.860971 3.396955 2.148863 1.080315 2.142152 40 H 3.384470 3.861224 3.385783 2.138435 1.079798 41 H 8.297452 9.103383 8.738240 7.465190 6.468029 42 H 11.891425 12.903192 12.758014 11.564116 10.430529 43 H 10.972630 12.136849 12.263518 11.238043 9.974273 44 H 6.687984 7.863544 8.214870 7.471962 6.225763 45 H 5.276129 6.330537 6.569932 5.821129 4.657009 46 H 6.378088 7.351711 7.219050 6.058803 4.838044 47 H 6.761591 7.902706 8.040235 7.066819 5.765411 48 H 7.788485 8.875643 8.857914 7.737286 6.466777 26 27 28 29 30 26 C 0.000000 27 C 1.390842 0.000000 28 C 2.398655 1.382612 0.000000 29 C 2.816027 2.424465 1.382412 0.000000 30 C 2.437074 2.783414 2.377692 1.387731 0.000000 31 C 1.389658 2.373258 2.711950 2.385199 1.380110 32 H 5.183491 5.182821 5.782352 6.348289 6.342699 33 H 3.340237 4.224858 4.646635 4.370497 3.508221 34 H 3.183017 3.590407 4.972396 5.854282 5.615973 35 H 2.705437 3.936472 4.874055 4.942963 4.030480 36 H 7.235959 8.264001 9.534043 9.935009 9.104285 37 H 8.304152 9.142868 10.501383 11.113235 10.441426 38 H 10.027463 10.649611 12.032212 12.824557 12.320932 39 H 8.147585 8.229608 9.529087 10.638423 10.582159 40 H 5.892500 6.152809 7.500160 8.492541 8.312005 41 H 2.140567 1.078112 2.142557 3.396468 3.861432 42 H 3.895370 3.394929 2.139103 1.079619 2.158967 43 H 3.399962 3.862728 3.372343 2.159775 1.079916 44 H 2.887012 4.182730 5.160535 5.220509 4.249729 45 H 3.444928 4.433607 5.670266 6.125476 5.453000 46 H 3.359198 3.616849 4.722814 5.487935 5.324370 47 H 3.998257 4.617604 5.529446 5.916082 5.449248 48 H 2.664535 3.043428 3.800997 4.218035 3.951755 31 32 33 34 35 31 C 0.000000 32 H 5.784924 0.000000 33 H 2.897887 4.150035 0.000000 34 H 4.418031 5.319482 5.200117 0.000000 35 H 2.795796 7.020207 4.412447 3.510863 0.000000 36 H 7.755262 9.303780 8.052674 5.284450 5.196721 37 H 9.066032 9.275561 9.017826 5.699266 6.814709 38 H 10.967947 10.217448 10.811813 7.063272 8.930246 39 H 9.418736 8.366744 9.793701 5.001711 8.048084 40 H 7.106887 7.203023 7.770231 2.753749 5.593366 41 H 3.357589 5.080153 4.917396 3.149792 4.415068 42 H 3.376613 7.039586 5.143383 6.903033 5.941012 43 H 2.128565 7.028477 3.755588 6.533559 4.520532 44 H 2.960269 5.149506 2.562771 3.526834 2.457740 45 H 4.132077 4.662043 3.720874 2.376762 3.251344 46 H 4.351174 7.430386 6.361104 2.581155 3.053565 47 H 4.501217 8.586114 6.690164 3.872756 2.513856 48 H 3.199968 7.619236 5.749624 3.675949 2.478455 36 37 38 39 40 36 H 0.000000 37 H 2.283555 0.000000 38 H 4.694996 2.453451 0.000000 39 H 6.291093 4.941749 4.287088 0.000000 40 H 4.752804 4.282704 4.941461 2.469768 0.000000 41 H 8.189367 8.841141 10.147739 7.409396 5.483268 42 H 10.990028 12.191738 13.895889 11.621835 9.514017 43 H 9.595148 11.060885 13.042049 11.528053 9.220032 44 H 5.530405 6.675696 8.659996 8.024438 5.823805 45 H 4.820564 5.442127 7.169047 6.361071 4.323311 46 H 5.807046 6.822090 8.376479 6.278606 3.953123 47 H 5.430832 6.960024 8.834575 7.472839 5.096746 48 H 6.718932 8.081146 9.867296 7.989593 5.618345 41 42 43 44 45 41 H 0.000000 42 H 4.275929 0.000000 43 H 4.940800 2.519934 0.000000 44 H 4.640669 6.229936 4.702391 0.000000 45 H 4.474392 7.182396 6.118840 1.768792 0.000000 46 H 3.382043 6.440513 6.187227 4.648654 4.319711 47 H 4.731611 6.820510 6.074854 4.775409 4.899777 48 H 3.324439 5.108107 4.707147 4.427838 4.770879 46 47 48 46 H 0.000000 47 H 1.770494 0.000000 48 H 1.767592 1.767883 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393427 0.0703518 0.0656439 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.7057559549 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.6659333996 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65150.chk" B after Tr= 0.000032 0.000020 -0.000027 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= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 1.81D-15 for 3467 3296. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 2410 2175. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54787844 A.U. after 4 cycles NFock= 4 Conv=0.82D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000278 0.000000520 -0.000000583 2 9 0.000000965 0.000001066 0.000000251 3 9 0.000000938 0.000000789 0.000000511 4 8 0.000000059 0.000000081 0.000000048 5 7 0.000000902 -0.000000363 0.000000763 6 7 0.000000443 -0.000000392 0.000000927 7 7 0.000001343 -0.000000158 0.000001398 8 7 -0.000000353 -0.000000032 -0.000000463 9 7 -0.000002136 -0.000002333 -0.000000551 10 6 0.000000955 -0.000000512 0.000001070 11 6 0.000001251 0.000000234 0.000000938 12 6 0.000000522 0.000000304 0.000000381 13 6 0.000000377 0.000000051 0.000000102 14 6 0.000000055 0.000000692 -0.000000253 15 6 -0.000000101 0.000000801 -0.000000642 16 6 -0.000000246 0.000000383 -0.000000385 17 6 -0.000000794 0.000000036 -0.000000655 18 6 -0.000000731 -0.000000175 -0.000000546 19 6 -0.000001909 -0.000001755 -0.000000557 20 6 -0.000000998 -0.000000686 -0.000000502 21 6 -0.000001263 -0.000000952 -0.000000443 22 6 -0.000001530 -0.000001359 -0.000000588 23 6 -0.000001525 -0.000001612 -0.000000534 24 6 -0.000001292 -0.000001296 -0.000000330 25 6 -0.000001024 -0.000000807 -0.000000532 26 6 0.000000605 0.000000699 0.000000265 27 6 0.000000686 0.000000592 0.000000258 28 6 0.000001169 0.000000768 0.000000321 29 6 0.000001232 0.000001204 0.000000504 30 6 0.000001289 0.000001285 0.000000369 31 6 0.000001021 0.000000963 0.000000304 32 1 0.000000957 -0.000000839 0.000001394 33 1 0.000001218 0.000000390 0.000000916 34 1 -0.000000134 -0.000000162 0.000000000 35 1 0.000000339 0.000000905 -0.000000271 36 1 -0.000000870 -0.000000007 -0.000000794 37 1 -0.000001188 -0.000000827 -0.000000613 38 1 -0.000001714 -0.000001521 -0.000000631 39 1 -0.000001406 -0.000001386 -0.000000454 40 1 -0.000000895 -0.000000655 -0.000000428 41 1 0.000000466 0.000000274 0.000000237 42 1 0.000001540 0.000001388 0.000000548 43 1 0.000001534 0.000001512 0.000000451 44 1 0.000000581 0.000000375 0.000000349 45 1 0.000000210 -0.000000154 0.000000312 46 1 -0.000000216 0.000000568 -0.000000556 47 1 -0.000000192 0.000001034 -0.000000831 48 1 0.000000139 0.000001069 -0.000000476 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002333 RMS 0.000000862 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 0.000000045 Search for a local minimum. Step number 196 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 196 DE= 5.78D-11 DEPred=-3.17D-11 R=-1.82D+00 Trust test=-1.82D+00 RLast= 1.75D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 0 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 Eigenvalues --- 0.00173 0.00196 0.00310 0.00371 0.00691 Eigenvalues --- 0.00860 0.01142 0.01376 0.01700 0.01776 Eigenvalues --- 0.01839 0.01878 0.01945 0.02113 0.02127 Eigenvalues --- 0.02183 0.02194 0.02222 0.02231 0.02237 Eigenvalues --- 0.02247 0.02257 0.02267 0.02281 0.02296 Eigenvalues --- 0.02310 0.02319 0.02320 0.02335 0.02404 Eigenvalues --- 0.02503 0.02589 0.02658 0.03770 0.04565 Eigenvalues --- 0.04861 0.05001 0.05392 0.05463 0.05590 Eigenvalues --- 0.05706 0.06019 0.06601 0.06758 0.07133 Eigenvalues --- 0.07617 0.08081 0.08322 0.09526 0.12798 Eigenvalues --- 0.15292 0.15551 0.15887 0.15922 0.15996 Eigenvalues --- 0.16001 0.16001 0.16003 0.16006 0.16021 Eigenvalues --- 0.16031 0.16130 0.16233 0.16700 0.17182 Eigenvalues --- 0.19021 0.19625 0.20968 0.22059 0.22245 Eigenvalues --- 0.22712 0.23006 0.23139 0.23777 0.24111 Eigenvalues --- 0.24488 0.24647 0.24897 0.25001 0.25008 Eigenvalues --- 0.25607 0.25786 0.26023 0.26425 0.27438 Eigenvalues --- 0.29720 0.29863 0.30634 0.30965 0.32535 Eigenvalues --- 0.33769 0.34294 0.34803 0.34988 0.35047 Eigenvalues --- 0.35136 0.35329 0.35526 0.35894 0.35955 Eigenvalues --- 0.35992 0.36022 0.36034 0.36084 0.36179 Eigenvalues --- 0.36504 0.36575 0.36637 0.37341 0.38356 Eigenvalues --- 0.39233 0.41306 0.41933 0.42929 0.43212 Eigenvalues --- 0.43499 0.44250 0.46140 0.46472 0.47200 Eigenvalues --- 0.47266 0.47540 0.48007 0.48353 0.48635 Eigenvalues --- 0.48856 0.50051 0.51082 0.52332 0.52822 Eigenvalues --- 0.53079 0.53695 0.54955 0.56202 0.60955 Eigenvalues --- 0.64658 0.68365 1.29424 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 196 195 194 193 192 191 190 189 188 187 RFO step: Lambda=-4.52363755D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.48393 0.51607 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003097 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27545 -0.00000 -0.00000 -0.00000 -0.00000 3.27545 R2 3.23734 -0.00000 -0.00000 -0.00000 -0.00000 3.23734 R3 2.56532 0.00000 0.00000 -0.00000 0.00000 2.56532 R4 2.53478 -0.00000 -0.00000 -0.00000 -0.00000 2.53478 R5 2.65006 -0.00000 -0.00000 -0.00000 -0.00000 2.65006 R6 1.83392 0.00000 0.00000 0.00000 0.00000 1.83392 R7 2.54775 -0.00000 -0.00000 -0.00000 -0.00000 2.54775 R8 2.54093 0.00000 0.00000 0.00000 0.00000 2.54093 R9 2.72097 -0.00000 -0.00000 -0.00000 -0.00000 2.72097 R10 2.49165 0.00000 0.00000 0.00000 0.00000 2.49165 R11 2.56303 -0.00000 0.00000 -0.00000 -0.00000 2.56303 R12 2.48691 -0.00000 -0.00000 -0.00000 -0.00000 2.48691 R13 2.45779 0.00000 -0.00000 0.00000 -0.00000 2.45779 R14 2.60049 0.00000 0.00000 0.00000 0.00000 2.60049 R15 2.18994 -0.00000 0.00000 -0.00000 0.00000 2.18994 R16 2.03545 -0.00000 -0.00000 -0.00000 -0.00000 2.03545 R17 2.03596 0.00000 -0.00000 0.00000 0.00000 2.03596 R18 2.92436 0.00000 0.00000 0.00000 0.00000 2.92436 R19 2.05397 0.00000 -0.00000 0.00000 -0.00000 2.05397 R20 2.05527 0.00000 -0.00000 0.00000 -0.00000 2.05527 R21 2.95011 -0.00000 -0.00000 -0.00000 -0.00000 2.95011 R22 2.86655 0.00000 0.00000 0.00000 0.00000 2.86655 R23 2.88940 0.00000 0.00000 -0.00000 0.00000 2.88940 R24 2.83308 -0.00000 0.00000 -0.00000 0.00000 2.83308 R25 2.06002 -0.00000 0.00000 -0.00000 0.00000 2.06002 R26 2.05621 0.00000 0.00000 0.00000 0.00000 2.05621 R27 2.05719 -0.00000 -0.00000 -0.00000 -0.00000 2.05719 R28 2.05700 -0.00000 -0.00000 -0.00000 -0.00000 2.05700 R29 2.58350 0.00000 0.00000 0.00000 0.00000 2.58350 R30 2.03345 -0.00000 -0.00000 -0.00000 -0.00000 2.03345 R31 2.77062 0.00000 0.00000 0.00000 0.00000 2.77062 R32 2.69818 -0.00000 -0.00000 -0.00000 -0.00000 2.69818 R33 2.64210 0.00000 0.00000 0.00000 0.00000 2.64210 R34 2.64100 0.00000 0.00000 0.00000 0.00000 2.64100 R35 2.61008 -0.00000 -0.00000 0.00000 -0.00000 2.61008 R36 2.04280 -0.00000 -0.00000 -0.00000 -0.00000 2.04280 R37 2.64216 0.00000 0.00000 0.00000 0.00000 2.64216 R38 2.04139 -0.00000 -0.00000 0.00000 -0.00000 2.04139 R39 2.63992 -0.00000 -0.00000 0.00000 -0.00000 2.63992 R40 2.61246 0.00000 0.00000 0.00000 0.00000 2.61246 R41 2.04150 0.00000 -0.00000 0.00000 0.00000 2.04150 R42 2.04052 0.00000 -0.00000 0.00000 -0.00000 2.04052 R43 2.62831 0.00000 0.00000 0.00000 0.00000 2.62831 R44 2.62607 0.00000 -0.00000 -0.00000 -0.00000 2.62607 R45 2.61276 0.00000 -0.00000 0.00000 -0.00000 2.61276 R46 2.03734 0.00000 0.00000 0.00000 0.00000 2.03734 R47 2.61238 0.00000 0.00000 0.00000 0.00000 2.61238 R48 2.62243 -0.00000 -0.00000 0.00000 -0.00000 2.62243 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60803 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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=-2.641531D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901152 8.086282 6.690733 2 9 0 -1.728368 11.014383 3.034130 3 9 0 2.309231 9.219941 -0.088457 4 8 0 1.183024 8.321558 4.465790 5 7 0 1.082106 11.276533 4.991512 6 7 0 2.353303 11.065663 5.388068 7 7 0 2.189115 12.999836 4.228908 8 7 0 -0.473191 7.322539 6.508630 9 7 0 3.562760 4.013000 12.045127 10 6 0 2.973050 12.125785 4.907895 11 6 0 1.006469 12.426895 4.299481 12 6 0 0.044189 10.308588 5.234527 13 6 0 0.064049 9.132851 4.228538 14 6 0 -1.251569 8.307419 4.386444 15 6 0 -1.243538 7.077581 3.477986 16 6 0 -1.419509 7.883122 5.814510 17 6 0 -2.169791 7.365895 8.062213 18 6 0 -0.873570 7.026030 7.791395 19 6 0 2.812863 4.525978 11.325767 20 6 0 0.072005 6.389152 8.713281 21 6 0 -0.186735 6.321743 10.085613 22 6 0 0.705719 5.710479 10.944437 23 6 0 1.886740 5.156827 10.440907 24 6 0 2.159064 5.225020 9.072419 25 6 0 1.257284 5.835945 8.221097 26 6 0 0.181200 9.636755 2.802573 27 6 0 1.215628 9.197571 1.983110 28 6 0 1.303581 9.659258 0.682831 29 6 0 0.394439 10.553037 0.148337 30 6 0 -0.638784 11.002665 0.958325 31 6 0 -0.723225 10.538857 2.255420 32 1 0 4.028625 12.277112 5.059656 33 1 0 0.081384 12.794392 3.887267 34 1 0 1.035048 7.887698 5.321171 35 1 0 -2.084295 8.956775 4.115795 36 1 0 -2.728249 7.215772 8.969673 37 1 0 -1.085731 6.764829 10.490639 38 1 0 0.501041 5.664409 12.004125 39 1 0 3.072611 4.797693 8.685246 40 1 0 1.460733 5.884209 7.161738 41 1 0 1.945486 8.504564 2.369601 42 1 0 0.500680 10.889586 -0.871969 43 1 0 -1.373828 11.707991 0.599935 44 1 0 -0.910517 10.826674 5.195704 45 1 0 0.187958 9.910933 6.236566 46 1 0 -0.383985 6.452761 3.711917 47 1 0 -2.151518 6.493598 3.618077 48 1 0 -1.181189 7.376830 2.433268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829073 0.000000 3 F 8.625004 5.410432 0.000000 4 O 4.656846 4.216297 4.776672 0.000000 5 N 5.378791 3.434942 5.616181 3.003072 0.000000 6 N 6.179235 4.712080 5.779356 3.122542 1.348209 7 N 7.490956 4.551504 5.739484 4.791098 2.185591 8 N 2.551755 5.222770 7.406994 2.813233 4.511614 9 N 9.329700 12.578294 13.263010 9.037321 10.424300 10 C 7.348629 5.181654 5.817914 4.227505 2.074583 11 C 6.310983 3.328008 5.588895 4.112496 1.344604 12 C 3.966638 2.912362 5.886402 2.415820 1.439876 13 C 3.993762 2.859988 4.866710 1.402351 2.492777 14 C 2.842495 3.063290 5.791091 2.435926 3.824628 15 C 3.753252 3.991300 5.470959 2.900247 5.032948 16 C 1.733293 4.198894 7.108841 2.963858 4.295421 17 C 1.713126 6.227996 9.483277 5.008884 5.941138 18 C 2.539030 6.266515 8.776989 4.119177 5.452595 19 C 8.173693 11.466186 12.351981 8.007627 9.417446 20 C 3.976255 7.542338 9.512578 4.796846 6.225621 21 C 4.691147 8.609351 10.869274 6.120287 7.218710 22 C 6.062009 9.830012 11.688128 7.001316 8.158428 23 C 6.750512 10.111396 11.294021 6.797997 8.233720 24 C 6.282120 9.224412 9.995178 5.635799 7.377970 25 C 4.969770 7.914226 9.033643 4.504011 6.329368 26 C 5.198332 2.365994 3.613904 2.345141 2.879575 27 C 6.351736 3.615600 2.342618 2.632899 3.659288 28 C 7.499928 4.069113 1.341349 4.014318 4.607532 29 C 7.729731 3.612056 2.345132 4.923592 4.944964 30 C 6.817925 2.344418 3.600646 4.775942 4.393525 31 C 5.516384 1.357507 4.053282 3.665506 3.359997 32 H 8.261070 6.232191 6.229420 4.908822 3.112520 33 H 6.238689 2.677961 5.791924 4.642687 2.127133 34 H 4.172386 4.758486 5.715111 0.970468 3.405156 35 H 2.838190 2.351688 6.086712 3.346844 4.021722 36 H 2.445659 7.117576 10.556639 6.066777 6.843562 37 H 4.413759 8.606464 11.378516 6.623403 7.436087 38 H 6.758144 10.679574 12.733495 8.021972 9.000573 39 H 7.104839 9.676350 9.854791 5.813087 7.718883 40 H 4.908870 7.316160 8.025732 3.644987 5.824980 41 H 6.506692 4.498666 2.585754 2.238046 3.911988 42 H 8.753596 4.499093 2.583111 5.962552 5.904929 43 H 7.248953 2.555797 4.497688 5.740231 5.050120 44 H 3.702362 2.318732 6.393022 3.345339 2.052953 45 H 3.616382 3.891722 6.706950 2.579131 2.052930 46 H 4.228222 4.803661 5.417891 2.552693 5.201496 47 H 3.541160 4.577942 6.408559 3.896053 5.934569 48 H 4.646246 3.727229 4.683929 3.257784 5.184090 6 7 8 9 10 6 N 0.000000 7 N 2.260892 0.000000 8 N 4.822417 6.672084 0.000000 9 N 9.773397 11.989303 7.608860 0.000000 10 C 1.318526 1.356297 6.124550 10.821512 0.000000 11 C 2.202711 1.316014 5.755361 11.718502 2.080451 12 C 2.434902 3.585358 3.287477 9.919629 3.462243 13 C 3.212625 4.412423 2.960520 9.977621 4.228649 14 C 4.648254 5.820816 2.465671 10.013752 5.718325 15 C 5.700042 6.886224 3.136597 10.290192 6.731168 16 C 4.954244 6.458875 1.300605 8.866873 6.173874 17 C 6.426330 8.089226 2.300858 7.743879 7.684731 18 C 5.701520 7.599850 1.376120 6.844970 7.008464 19 C 8.845052 11.070715 6.467126 1.158867 9.948457 20 C 6.175040 8.263951 2.455389 5.378910 7.470341 21 C 7.143074 9.194704 3.725381 4.819616 8.395232 22 C 7.890867 10.021653 4.864664 3.500805 9.095977 23 C 7.788659 10.009653 5.071725 2.586678 8.964411 24 C 6.908349 9.160145 4.231001 3.503762 8.101011 25 C 6.047914 8.253921 2.852552 4.823023 7.313224 26 C 3.666687 4.168509 4.417995 11.335183 4.292095 27 C 4.046951 4.522002 5.181523 11.559973 4.496369 28 C 5.021867 4.951595 6.523580 12.887431 5.169337 29 C 5.617358 5.085149 7.186252 13.940730 5.637035 30 C 5.345950 4.762606 6.661578 13.763196 5.468624 31 C 4.422221 4.293343 5.338259 12.521774 4.818342 32 H 2.093362 2.143891 6.849355 10.830945 1.077111 33 H 3.225294 2.145101 6.092640 12.481326 3.138543 34 H 3.441182 5.353397 2.001062 8.161752 4.678465 35 H 5.075270 5.883975 3.315424 10.918079 6.020531 36 H 7.312437 8.950459 3.339673 7.700192 8.550502 37 H 7.507354 9.423863 4.067265 5.621163 8.739599 38 H 8.739373 10.821834 5.822284 3.478930 9.910434 39 H 7.118725 9.376282 4.866747 3.484937 8.244952 40 H 5.548879 7.730729 2.497080 5.636261 6.806187 41 H 3.979533 4.870713 4.937484 10.789140 4.540051 42 H 6.530794 5.772600 8.255028 14.950422 6.406842 43 H 6.101664 5.247177 7.413232 14.648386 6.134201 44 H 3.278208 3.907051 3.767491 10.646641 4.105195 45 H 2.596550 4.192450 2.685315 8.939479 3.798378 46 H 5.619706 7.053532 2.930200 9.537904 6.699497 47 H 6.658083 7.845084 3.443722 10.479577 7.723106 48 H 5.901777 6.797166 4.136760 11.234244 6.777467 11 12 13 14 15 11 C 0.000000 12 C 2.507493 0.000000 13 C 3.426940 1.547503 0.000000 14 C 4.698551 2.530397 1.561129 0.000000 15 C 5.861104 3.896547 2.548969 1.529006 0.000000 16 C 5.369037 2.891657 2.505609 1.499202 2.477742 17 C 7.061196 4.642947 4.775902 3.903956 4.685744 18 C 6.700549 4.260874 4.244028 3.657667 4.329553 19 C 10.726427 8.843491 8.896624 8.886681 9.195255 20 C 7.537187 5.240656 5.257458 4.914581 5.441773 21 C 8.495643 6.283415 6.501581 6.128402 6.734156 22 C 9.452838 7.360931 7.564898 7.319997 7.836866 23 C 9.557504 7.552617 7.597664 7.512106 7.872116 24 C 8.716445 6.711540 6.566842 6.564447 6.804951 25 C 7.673500 5.513233 5.313561 5.206447 5.503896 26 C 3.272107 2.526763 1.516911 2.515673 3.005899 27 C 3.979680 3.630198 2.524335 3.557449 3.574424 28 C 4.563798 4.767141 3.792832 4.698191 4.578838 29 C 4.595424 5.104092 4.332911 5.070867 5.084124 30 C 3.987306 4.385669 3.832032 4.403618 4.703265 31 C 3.276388 3.084967 2.547517 3.130451 3.707535 32 H 3.119893 4.447628 5.127865 6.640190 7.571822 33 H 1.077384 2.827669 3.677451 4.707320 5.882588 34 H 4.652846 2.617254 1.920180 2.505693 3.040653 35 H 4.650623 2.758514 2.158494 1.090113 2.155236 36 H 7.931873 5.585986 5.826705 4.937435 5.690526 37 H 8.646775 6.439073 6.792896 6.298276 7.021397 38 H 10.263928 8.222200 8.525304 8.251437 8.816783 39 H 9.039281 7.172780 6.907047 7.035369 7.137408 40 H 7.155809 5.029499 4.594351 4.575017 4.723054 41 H 4.471115 3.882941 2.718491 3.785193 3.665334 42 H 5.418767 6.151035 5.412202 6.114643 6.041174 43 H 4.457497 5.044655 4.676066 5.090824 5.453517 44 H 2.653066 1.086915 2.180419 2.667933 4.137288 45 H 3.279073 1.087603 2.157068 2.840149 4.205570 46 H 6.161889 4.167622 2.765956 2.155793 1.088097 47 H 6.755828 4.689157 3.499580 2.165697 1.088619 48 H 5.811347 4.236013 2.803073 2.164681 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.425409 0.000000 18 C 2.222775 1.367128 0.000000 19 C 7.717340 6.598693 5.686109 0.000000 20 C 3.586005 2.530527 1.466151 4.220048 0.000000 21 C 4.711683 3.019423 2.496238 3.709493 1.398137 22 C 5.962644 4.395018 3.763842 2.447143 2.416661 23 C 6.306149 5.195538 4.258304 1.427813 2.792236 24 C 5.521382 4.933848 3.752536 2.448201 2.416609 25 C 4.140992 3.756440 2.478202 3.711443 1.397559 26 C 3.835266 6.192558 5.728593 10.280590 6.745022 27 C 4.832324 7.195247 6.543433 10.566937 7.381754 28 C 6.074867 8.472254 7.887049 11.912202 8.757767 29 C 6.521071 8.908567 8.512576 12.927070 9.528911 30 C 5.824398 8.126210 7.909462 12.702172 9.051467 31 C 4.494982 6.773409 6.558168 11.442456 7.717279 32 H 7.039824 8.459064 7.685557 10.041030 7.979467 33 H 5.485209 7.208782 7.030516 11.452463 8.019825 34 H 2.503649 4.249304 3.238410 7.107528 3.831384 35 H 2.116673 4.255869 4.324773 9.777413 5.690271 36 H 3.480403 1.076056 2.205488 6.594701 2.930948 37 H 4.819560 2.726485 2.720139 4.572628 2.154179 38 H 6.850002 5.056389 4.635802 2.664716 3.396908 39 H 6.159557 5.870828 4.619178 2.667142 3.396641 40 H 3.755858 4.023301 2.673797 4.583905 2.142620 41 H 4.855593 7.116031 6.287209 9.838414 6.944579 42 H 7.578585 9.968320 9.584858 13.950858 10.597862 43 H 6.467110 8.670233 8.595820 13.570304 9.808510 44 H 3.050654 4.666865 4.602594 9.546727 5.747199 45 H 2.621850 3.920355 3.444852 7.860523 4.307029 46 H 2.745750 4.790406 4.148550 8.479565 5.022510 47 H 2.700173 4.528971 4.396956 9.376838 5.560222 48 H 3.427233 5.715109 5.378402 10.156591 6.479550 21 22 23 24 25 21 C 0.000000 22 C 1.381194 0.000000 23 C 2.404696 1.398172 0.000000 24 C 2.780672 2.419160 1.396986 0.000000 25 C 2.407824 2.781465 2.405197 1.382456 0.000000 26 C 8.010453 9.054321 9.017914 7.917469 6.705559 27 C 8.711347 9.629393 9.397464 8.181047 7.086236 28 C 10.088229 11.011396 10.762528 9.527827 8.452533 29 C 10.816241 11.836513 11.716784 10.542338 9.389617 30 C 10.267559 11.381448 11.422410 10.346383 9.112514 31 C 8.909758 10.042616 10.138065 9.111307 7.850420 32 H 8.859793 9.423005 9.178452 8.326435 7.691792 33 H 8.965856 10.018746 10.224574 9.407334 8.281594 34 H 5.161868 6.039029 5.864703 4.735517 3.559305 35 H 6.795797 8.059341 8.379485 7.516662 6.144854 36 H 2.916145 4.237657 5.263260 5.278208 4.283546 37 H 1.081002 2.127647 3.379901 3.861484 3.391662 38 H 2.141451 1.080256 2.149756 3.396617 3.861688 39 H 3.860971 3.396955 2.148863 1.080315 2.142152 40 H 3.384470 3.861223 3.385782 2.138434 1.079798 41 H 8.297465 9.103393 8.738237 7.465172 6.468010 42 H 11.891440 12.903203 12.758011 11.564099 10.430512 43 H 10.972646 12.136861 12.263515 11.238025 9.974256 44 H 6.688010 7.863562 8.214863 7.471932 6.225732 45 H 5.276158 6.330556 6.569922 5.821091 4.656968 46 H 6.378093 7.351720 7.219068 6.058830 4.838070 47 H 6.761578 7.902698 8.040243 7.066842 5.765435 48 H 7.788488 8.875649 8.857928 7.737306 6.466795 26 27 28 29 30 26 C 0.000000 27 C 1.390842 0.000000 28 C 2.398655 1.382612 0.000000 29 C 2.816027 2.424465 1.382412 0.000000 30 C 2.437074 2.783414 2.377692 1.387731 0.000000 31 C 1.389658 2.373258 2.711950 2.385199 1.380110 32 H 5.183492 5.182823 5.782354 6.348290 6.342699 33 H 3.340239 4.224860 4.646637 4.370500 3.508223 34 H 3.183017 3.590407 4.972397 5.854282 5.615973 35 H 2.705438 3.936473 4.874056 4.942964 4.030482 36 H 7.235964 8.264004 9.534045 9.935013 9.104291 37 H 8.304182 9.142895 10.501410 11.113263 10.441457 38 H 10.027482 10.649629 12.032231 12.824576 12.320953 39 H 8.147554 8.229577 9.529057 10.638393 10.582128 40 H 5.892463 6.152774 7.500128 8.492509 8.311972 41 H 2.140567 1.078112 2.142557 3.396468 3.861432 42 H 3.895370 3.394929 2.139103 1.079619 2.158967 43 H 3.399962 3.862728 3.372343 2.159775 1.079916 44 H 2.887011 4.182730 5.160534 5.220508 4.249729 45 H 3.444928 4.433607 5.670266 6.125476 5.453000 46 H 3.359191 3.616838 4.722802 5.487924 5.324361 47 H 3.998257 4.617604 5.529446 5.916083 5.449250 48 H 2.664536 3.043431 3.800998 4.218033 3.951751 31 32 33 34 35 31 C 0.000000 32 H 5.784924 0.000000 33 H 2.897888 4.150035 0.000000 34 H 4.418031 5.319478 5.200115 0.000000 35 H 2.795798 7.020206 4.412447 3.510863 0.000000 36 H 7.755269 9.303802 8.052694 5.284454 5.196720 37 H 9.066064 9.275639 9.017888 5.699293 6.814718 38 H 10.967968 10.217502 10.811852 7.063289 8.930251 39 H 9.418705 8.366634 9.793632 5.001680 8.048076 40 H 7.106853 7.202917 7.770160 2.753699 5.593358 41 H 3.357589 5.080155 4.917398 3.149792 4.415068 42 H 3.376613 7.039587 5.143386 6.903033 5.941013 43 H 2.128565 7.028478 3.755590 6.533559 4.520534 44 H 2.960268 5.149506 2.562770 3.526833 2.457738 45 H 4.132077 4.662043 3.720873 2.376760 3.251341 46 H 4.351166 7.430383 6.361100 2.581162 3.053565 47 H 4.501219 8.586114 6.690166 3.872758 2.513859 48 H 3.199964 7.619241 5.749624 3.675959 2.478452 36 37 38 39 40 36 H 0.000000 37 H 2.283539 0.000000 38 H 4.694991 2.453449 0.000000 39 H 6.291104 4.941749 4.287088 0.000000 40 H 4.752816 4.282704 4.941461 2.469767 0.000000 41 H 8.189368 8.841166 10.147757 7.409365 5.483231 42 H 10.990032 12.191766 13.895908 11.621805 9.513986 43 H 9.595155 11.060916 13.042069 11.528022 9.220001 44 H 5.530425 6.675748 8.660027 8.024390 5.823751 45 H 4.820584 5.442186 7.169081 6.361013 4.323240 46 H 5.807044 6.822089 8.376483 6.278639 3.953162 47 H 5.430814 6.959999 8.834559 7.472873 5.096788 48 H 6.718923 8.081144 9.867299 7.989618 5.618371 41 42 43 44 45 41 H 0.000000 42 H 4.275929 0.000000 43 H 4.940800 2.519933 0.000000 44 H 4.640669 6.229935 4.702390 0.000000 45 H 4.474393 7.182396 6.118840 1.768791 0.000000 46 H 3.382033 6.440502 6.187218 4.648653 4.319713 47 H 4.731609 6.820511 6.074856 4.775410 4.899777 48 H 3.324445 5.108104 4.707141 4.427837 4.770882 46 47 48 46 H 0.000000 47 H 1.770494 0.000000 48 H 1.767593 1.767883 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393424 0.0703519 0.0656439 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.7056369570 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.6658144062 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65150.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= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 3045 1512. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 2.81D-15 for 2400 2138. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54787844 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 -0.000000352 0.000000559 -0.000000633 2 9 0.000000970 0.000001064 0.000000259 3 9 0.000001012 0.000000763 0.000000454 4 8 0.000000085 0.000000010 0.000000085 5 7 0.000000777 -0.000000009 0.000000693 6 7 0.000000669 -0.000000494 0.000000894 7 7 0.000001194 -0.000000132 0.000001239 8 7 -0.000000512 -0.000000071 -0.000000250 9 7 -0.000002072 -0.000002313 -0.000000494 10 6 0.000001000 -0.000000625 0.000001276 11 6 0.000001089 0.000000094 0.000000969 12 6 0.000000440 0.000000097 0.000000378 13 6 0.000000359 0.000000384 0.000000104 14 6 0.000000117 0.000000621 -0.000000289 15 6 -0.000000043 0.000000818 -0.000000579 16 6 -0.000000193 0.000000354 -0.000000396 17 6 -0.000000523 -0.000000007 -0.000000651 18 6 -0.000000663 -0.000000244 -0.000000538 19 6 -0.000001892 -0.000001917 -0.000000540 20 6 -0.000001035 -0.000000643 -0.000000602 21 6 -0.000001216 -0.000000904 -0.000000637 22 6 -0.000001520 -0.000001316 -0.000000559 23 6 -0.000001604 -0.000001489 -0.000000572 24 6 -0.000001403 -0.000001252 -0.000000520 25 6 -0.000001115 -0.000000858 -0.000000404 26 6 0.000000693 0.000000619 0.000000219 27 6 0.000000685 0.000000577 0.000000278 28 6 0.000000974 0.000000849 0.000000427 29 6 0.000001318 0.000001169 0.000000471 30 6 0.000001301 0.000001254 0.000000396 31 6 0.000001000 0.000000964 0.000000293 32 1 0.000001016 -0.000000810 0.000001404 33 1 0.000001337 0.000000402 0.000000942 34 1 -0.000000136 -0.000000140 -0.000000042 35 1 0.000000299 0.000000909 -0.000000271 36 1 -0.000000873 -0.000000033 -0.000000740 37 1 -0.000001198 -0.000000767 -0.000000597 38 1 -0.000001687 -0.000001505 -0.000000617 39 1 -0.000001427 -0.000001412 -0.000000417 40 1 -0.000000915 -0.000000679 -0.000000395 41 1 0.000000453 0.000000308 0.000000233 42 1 0.000001537 0.000001386 0.000000563 43 1 0.000001515 0.000001519 0.000000458 44 1 0.000000628 0.000000361 0.000000334 45 1 0.000000226 -0.000000125 0.000000266 46 1 -0.000000258 0.000000580 -0.000000576 47 1 -0.000000230 0.000001027 -0.000000831 48 1 0.000000172 0.000001058 -0.000000484 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002313 RMS 0.000000860 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000137 RMS 0.000000028 Search for a local minimum. Step number 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= -2.96D-11 DEPred=-2.64D-11 R= 1.12D+00 Trust test= 1.12D+00 RLast= 9.02D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 0 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 Eigenvalues --- 0.00173 0.00196 0.00310 0.00371 0.00691 Eigenvalues --- 0.00860 0.01142 0.01376 0.01700 0.01776 Eigenvalues --- 0.01839 0.01878 0.01945 0.02113 0.02127 Eigenvalues --- 0.02183 0.02194 0.02222 0.02231 0.02237 Eigenvalues --- 0.02247 0.02257 0.02267 0.02281 0.02296 Eigenvalues --- 0.02310 0.02319 0.02320 0.02335 0.02404 Eigenvalues --- 0.02503 0.02589 0.02658 0.03770 0.04565 Eigenvalues --- 0.04861 0.05001 0.05392 0.05463 0.05590 Eigenvalues --- 0.05706 0.06019 0.06601 0.06758 0.07133 Eigenvalues --- 0.07617 0.08081 0.08322 0.09526 0.12798 Eigenvalues --- 0.15292 0.15551 0.15887 0.15922 0.15996 Eigenvalues --- 0.16001 0.16001 0.16003 0.16006 0.16021 Eigenvalues --- 0.16031 0.16130 0.16233 0.16700 0.17182 Eigenvalues --- 0.19021 0.19625 0.20968 0.22059 0.22245 Eigenvalues --- 0.22712 0.23006 0.23139 0.23777 0.24111 Eigenvalues --- 0.24488 0.24647 0.24897 0.25001 0.25008 Eigenvalues --- 0.25607 0.25786 0.26023 0.26425 0.27438 Eigenvalues --- 0.29720 0.29863 0.30634 0.30965 0.32535 Eigenvalues --- 0.33769 0.34294 0.34803 0.34988 0.35047 Eigenvalues --- 0.35136 0.35329 0.35526 0.35894 0.35955 Eigenvalues --- 0.35992 0.36022 0.36034 0.36084 0.36179 Eigenvalues --- 0.36504 0.36575 0.36637 0.37341 0.38356 Eigenvalues --- 0.39233 0.41306 0.41933 0.42929 0.43212 Eigenvalues --- 0.43499 0.44250 0.46140 0.46472 0.47200 Eigenvalues --- 0.47266 0.47540 0.48007 0.48353 0.48635 Eigenvalues --- 0.48856 0.50051 0.51082 0.52332 0.52822 Eigenvalues --- 0.53079 0.53695 0.54955 0.56202 0.60955 Eigenvalues --- 0.64658 0.68365 1.29424 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 197 196 195 194 193 192 191 190 189 188 RFO step: Lambda=-1.44906037D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72891030D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003482 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27545 -0.00000 0.00000 0.00000 0.00000 3.27545 R2 3.23734 0.00000 0.00000 0.00000 0.00000 3.23734 R3 2.56532 0.00000 0.00000 -0.00000 -0.00000 2.56532 R4 2.53478 0.00000 0.00000 0.00000 0.00000 2.53478 R5 2.65006 -0.00000 0.00000 0.00000 0.00000 2.65006 R6 1.83392 -0.00000 0.00000 0.00000 0.00000 1.83392 R7 2.54775 0.00000 0.00000 0.00000 0.00000 2.54775 R8 2.54093 -0.00000 0.00000 -0.00000 -0.00000 2.54093 R9 2.72097 0.00000 0.00000 0.00000 0.00000 2.72097 R10 2.49165 -0.00000 0.00000 -0.00000 -0.00000 2.49165 R11 2.56303 0.00000 0.00000 0.00000 0.00000 2.56303 R12 2.48691 -0.00000 0.00000 0.00000 0.00000 2.48691 R13 2.45779 0.00000 0.00000 0.00000 0.00000 2.45779 R14 2.60049 -0.00000 0.00000 -0.00000 -0.00000 2.60049 R15 2.18994 0.00000 0.00000 0.00000 0.00000 2.18994 R16 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R17 2.03596 -0.00000 0.00000 -0.00000 -0.00000 2.03596 R18 2.92436 -0.00000 0.00000 -0.00000 -0.00000 2.92436 R19 2.05397 -0.00000 0.00000 -0.00000 -0.00000 2.05397 R20 2.05527 -0.00000 0.00000 -0.00000 -0.00000 2.05527 R21 2.95011 0.00000 0.00000 0.00000 0.00000 2.95011 R22 2.86655 -0.00000 0.00000 -0.00000 -0.00000 2.86655 R23 2.88940 0.00000 0.00000 -0.00000 -0.00000 2.88940 R24 2.83308 0.00000 0.00000 -0.00000 -0.00000 2.83308 R25 2.06002 0.00000 0.00000 -0.00000 -0.00000 2.06002 R26 2.05621 -0.00000 0.00000 -0.00000 -0.00000 2.05621 R27 2.05719 0.00000 0.00000 0.00000 0.00000 2.05719 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58350 -0.00000 0.00000 -0.00000 -0.00000 2.58350 R30 2.03345 0.00000 0.00000 0.00000 0.00000 2.03345 R31 2.77062 -0.00000 0.00000 -0.00000 -0.00000 2.77062 R32 2.69818 0.00000 0.00000 0.00000 0.00000 2.69818 R33 2.64210 -0.00000 0.00000 -0.00000 -0.00000 2.64210 R34 2.64100 -0.00000 0.00000 -0.00000 -0.00000 2.64100 R35 2.61008 -0.00000 0.00000 0.00000 0.00000 2.61008 R36 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 R37 2.64216 -0.00000 0.00000 -0.00000 -0.00000 2.64216 R38 2.04139 0.00000 0.00000 -0.00000 -0.00000 2.04139 R39 2.63992 -0.00000 0.00000 0.00000 0.00000 2.63992 R40 2.61246 -0.00000 0.00000 -0.00000 -0.00000 2.61246 R41 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R42 2.04052 -0.00000 0.00000 0.00000 0.00000 2.04052 R43 2.62831 -0.00000 0.00000 -0.00000 -0.00000 2.62831 R44 2.62607 -0.00000 0.00000 0.00000 0.00000 2.62607 R45 2.61276 -0.00000 0.00000 -0.00000 -0.00000 2.61276 R46 2.03734 -0.00000 0.00000 -0.00000 -0.00000 2.03734 R47 2.61238 -0.00000 0.00000 -0.00000 -0.00000 2.61238 R48 2.62243 -0.00000 0.00000 0.00000 0.00000 2.62243 R49 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60803 0.00000 0.00000 -0.00000 -0.00000 2.60803 R51 2.04075 0.00000 0.00000 0.00000 0.00000 2.04075 A1 1.56128 -0.00000 0.00000 -0.00000 -0.00000 1.56128 A2 1.86094 0.00000 0.00000 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0.00000 0.00000 0.00000 -0.01415 D103 -0.00351 0.00000 0.00000 -0.00000 -0.00000 -0.00351 D104 3.13152 -0.00000 0.00000 -0.00000 -0.00000 3.13152 D105 0.03077 -0.00000 0.00000 0.00000 0.00000 0.03077 D106 -3.13430 -0.00000 0.00000 -0.00000 -0.00000 -3.13430 D107 -3.11498 0.00000 0.00000 0.00000 0.00000 -3.11498 D108 0.00313 0.00000 0.00000 0.00000 0.00000 0.00313 D109 -3.14026 -0.00000 0.00000 -0.00000 -0.00000 -3.14026 D110 -0.00066 -0.00000 0.00000 0.00000 0.00000 -0.00066 D111 0.00795 0.00000 0.00000 0.00000 0.00000 0.00795 D112 -3.13564 0.00000 0.00000 0.00000 0.00000 -3.13564 D113 -3.13826 0.00000 0.00000 0.00000 0.00000 -3.13826 D114 -0.00363 0.00000 0.00000 0.00000 0.00000 -0.00363 D115 0.00534 0.00000 0.00000 -0.00000 -0.00000 0.00534 D116 3.13996 0.00000 0.00000 -0.00000 -0.00000 3.13996 D117 -0.00564 0.00000 0.00000 0.00000 0.00000 -0.00564 D118 3.13151 0.00000 0.00000 -0.00000 -0.00000 3.13151 D119 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D120 -0.00302 0.00000 0.00000 -0.00000 -0.00000 -0.00302 D121 3.11986 -0.00000 0.00000 -0.00000 -0.00000 3.11986 D122 0.00151 -0.00000 0.00000 -0.00000 -0.00000 0.00151 D123 -0.01739 -0.00000 0.00000 -0.00000 -0.00000 -0.01739 D124 -3.13574 -0.00000 0.00000 -0.00000 -0.00000 -3.13574 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000220 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-1.051493D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901140 8.086296 6.690736 2 9 0 -1.728376 11.014371 3.034124 3 9 0 2.309247 9.219960 -0.088449 4 8 0 1.183030 8.321567 4.465794 5 7 0 1.082089 11.276542 4.991515 6 7 0 2.353288 11.065682 5.388074 7 7 0 2.189088 12.999852 4.228912 8 7 0 -0.473188 7.322530 6.508625 9 7 0 3.562746 4.012970 12.045123 10 6 0 2.973028 12.125809 4.907902 11 6 0 1.006445 12.426903 4.299483 12 6 0 0.044180 10.308589 5.234527 13 6 0 0.064052 9.132852 4.228538 14 6 0 -1.251562 8.307411 4.386440 15 6 0 -1.243517 7.077571 3.477986 16 6 0 -1.419504 7.883118 5.814507 17 6 0 -2.169780 7.365912 8.062216 18 6 0 -0.873564 7.026032 7.791394 19 6 0 2.812852 4.525954 11.325763 20 6 0 0.072008 6.389150 8.713279 21 6 0 -0.186704 6.321796 10.085619 22 6 0 0.705745 5.710524 10.944443 23 6 0 1.886734 5.156811 10.440904 24 6 0 2.159031 5.224951 9.072407 25 6 0 1.257256 5.835883 8.221086 26 6 0 0.181204 9.636757 2.802573 27 6 0 1.215638 9.197581 1.983114 28 6 0 1.303591 9.659268 0.682836 29 6 0 0.394445 10.553040 0.148339 30 6 0 -0.638785 11.002660 0.958323 31 6 0 -0.723227 10.538852 2.255418 32 1 0 4.028601 12.277143 5.059665 33 1 0 0.081359 12.794392 3.887266 34 1 0 1.035054 7.887703 5.321173 35 1 0 -2.084291 8.956761 4.115786 36 1 0 -2.728235 7.215795 8.969680 37 1 0 -1.085673 6.764933 10.490650 38 1 0 0.501090 5.664497 12.004137 39 1 0 3.072553 4.797576 8.685229 40 1 0 1.460682 5.884107 7.161721 41 1 0 1.945500 8.504580 2.369607 42 1 0 0.500686 10.889591 -0.871967 43 1 0 -1.373833 11.707981 0.599930 44 1 0 -0.910531 10.826667 5.195702 45 1 0 0.187950 9.910935 6.236566 46 1 0 -0.383964 6.452755 3.711927 47 1 0 -2.151497 6.493584 3.618070 48 1 0 -1.181160 7.376817 2.433267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829058 0.000000 3 F 8.625003 5.410432 0.000000 4 O 4.656841 4.216297 4.776673 0.000000 5 N 5.378767 3.434942 5.616180 3.003073 0.000000 6 N 6.179214 4.712079 5.779355 3.122543 1.348209 7 N 7.490930 4.551502 5.739480 4.791098 2.185591 8 N 2.551755 5.222772 7.406995 2.813236 4.511621 9 N 9.329698 12.578301 13.263015 9.037327 10.424323 10 C 7.348606 5.181654 5.817911 4.227506 2.074583 11 C 6.310958 3.328006 5.588893 4.112496 1.344604 12 C 3.966616 2.912362 5.886401 2.415820 1.439876 13 C 3.993753 2.859988 4.866710 1.402351 2.492778 14 C 2.842496 3.063289 5.791092 2.435926 3.824628 15 C 3.753265 3.991302 5.470962 2.900245 5.032948 16 C 1.733293 4.198890 7.108842 2.963858 4.295418 17 C 1.713126 6.227985 9.483276 5.008879 5.941119 18 C 2.539030 6.266511 8.776989 4.119175 5.452590 19 C 8.173691 11.466192 12.351985 8.007632 9.417466 20 C 3.976254 7.542337 9.512578 4.796847 6.225624 21 C 4.691147 8.609332 10.869260 6.120269 7.218674 22 C 6.062008 9.829999 11.688117 7.001303 8.158403 23 C 6.750510 10.111400 11.294024 6.798001 8.233736 24 C 6.282117 9.224434 9.995197 5.635823 7.378024 25 C 4.969768 7.914247 9.033661 4.504037 6.329422 26 C 5.198325 2.365994 3.613904 2.345141 2.879575 27 C 6.351733 3.615600 2.342618 2.632900 3.659288 28 C 7.499925 4.069113 1.341349 4.014318 4.607532 29 C 7.729726 3.612056 2.345131 4.923592 4.944963 30 C 6.817917 2.344418 3.600645 4.775942 4.393524 31 C 5.516374 1.357507 4.053282 3.665506 3.359997 32 H 8.261048 6.232190 6.229417 4.908823 3.112520 33 H 6.238663 2.677959 5.791923 4.642687 2.127133 34 H 4.172382 4.758486 5.715111 0.970468 3.405161 35 H 2.838189 2.351686 6.086711 3.346844 4.021722 36 H 2.445661 7.117564 10.556638 6.066772 6.843540 37 H 4.413759 8.606426 11.378488 6.623369 7.436014 38 H 6.758144 10.679550 12.733475 8.021950 9.000527 39 H 7.104836 9.676385 9.854823 5.813126 7.718968 40 H 4.908866 7.316198 8.025767 3.645041 5.825073 41 H 6.506691 4.498666 2.585754 2.238046 3.911988 42 H 8.753591 4.499093 2.583111 5.962552 5.904928 43 H 7.248943 2.555797 4.497688 5.740231 5.050119 44 H 3.702335 2.318733 6.393023 3.345339 2.052953 45 H 3.616359 3.891723 6.706950 2.579130 2.052930 46 H 4.228231 4.803666 5.417903 2.552694 5.201498 47 H 3.541182 4.577940 6.408560 3.896053 5.934569 48 H 4.646260 3.727234 4.683927 3.257777 5.184089 6 7 8 9 10 6 N 0.000000 7 N 2.260892 0.000000 8 N 4.822426 6.672091 0.000000 9 N 9.773425 11.989334 7.608860 0.000000 10 C 1.318526 1.356297 6.124558 10.821545 0.000000 11 C 2.202711 1.316014 5.755367 11.718527 2.080451 12 C 2.434902 3.585358 3.287483 9.919644 3.462243 13 C 3.212625 4.412422 2.960522 9.977628 4.228648 14 C 4.648255 5.820815 2.465670 10.013750 5.718325 15 C 5.700042 6.886224 3.136588 10.290178 6.731167 16 C 4.954243 6.458872 1.300605 8.866872 6.173872 17 C 6.426312 8.089205 2.300859 7.743876 7.684712 18 C 5.701516 7.599845 1.376120 6.844969 7.008460 19 C 8.845077 11.070742 6.467125 1.158867 9.948486 20 C 6.175045 8.263955 2.455389 5.378909 7.470346 21 C 7.143035 9.194664 3.725376 4.819616 8.395191 22 C 7.890839 10.021625 4.864661 3.500805 9.095948 23 C 7.788679 10.009673 5.071724 2.586678 8.964434 24 C 6.908414 9.160210 4.231004 3.503762 8.101082 25 C 6.047978 8.253982 2.852556 4.823023 7.313291 26 C 3.666687 4.168507 4.417997 11.335190 4.292094 27 C 4.046950 4.521999 5.181525 11.559979 4.496367 28 C 5.021865 4.951592 6.523581 12.887437 5.169335 29 C 5.617357 5.085146 7.186253 13.940736 5.637032 30 C 5.345949 4.762603 6.661579 13.763203 5.468622 31 C 4.422220 4.293341 5.338260 12.521781 4.818341 32 H 2.093362 2.143891 6.849364 10.830983 1.077111 33 H 3.225295 2.145101 6.092645 12.481348 3.138543 34 H 3.441188 5.353401 2.001064 8.161757 4.678470 35 H 5.075271 5.883975 3.315425 10.918080 6.020531 36 H 7.312415 8.950434 3.339673 7.700186 8.550478 37 H 7.507275 9.423781 4.067256 5.621164 8.739515 38 H 8.739321 10.821779 5.822280 3.478930 9.910377 39 H 7.118829 9.376385 4.866752 3.484936 8.245065 40 H 5.548990 7.730832 2.497088 5.636261 6.806300 41 H 3.979532 4.870710 4.937486 10.789144 4.540049 42 H 6.530793 5.772596 8.255028 14.950429 6.406839 43 H 6.101663 5.247174 7.413233 14.648393 6.134199 44 H 3.278208 3.907052 3.767495 10.646654 4.105195 45 H 2.596550 4.192451 2.685323 8.939495 3.798378 46 H 5.619708 7.053535 2.930187 9.537883 6.699500 47 H 6.658084 7.845083 3.443716 10.479563 7.723106 48 H 5.901774 6.797164 4.136752 11.234227 6.777464 11 12 13 14 15 11 C 0.000000 12 C 2.507492 0.000000 13 C 3.426939 1.547503 0.000000 14 C 4.698550 2.530397 1.561129 0.000000 15 C 5.861104 3.896546 2.548969 1.529006 0.000000 16 C 5.369033 2.891653 2.505608 1.499202 2.477743 17 C 7.061176 4.642929 4.775895 3.903957 4.685752 18 C 6.700543 4.260868 4.244026 3.657666 4.329550 19 C 10.726449 8.843504 8.896629 8.886679 9.195242 20 C 7.537190 5.240657 5.257458 4.914580 5.441767 21 C 8.495606 6.283385 6.501563 6.128396 6.734157 22 C 9.452812 7.360911 7.564885 7.319991 7.836863 23 C 9.557521 7.552628 7.597669 7.512105 7.872104 24 C 8.716500 6.711579 6.566864 6.564449 6.804931 25 C 7.673553 5.513273 5.313585 5.206450 5.503876 26 C 3.272106 2.526763 1.516911 2.515673 3.005901 27 C 3.979679 3.630198 2.524335 3.557450 3.574427 28 C 4.563796 4.767140 3.792832 4.698192 4.578841 29 C 4.595422 5.104092 4.332911 5.070867 5.084128 30 C 3.987305 4.385669 3.832032 4.403618 4.703268 31 C 3.276386 3.084968 2.547517 3.130450 3.707538 32 H 3.119893 4.447628 5.127864 6.640190 7.571822 33 H 1.077384 2.827669 3.677451 4.707319 5.882589 34 H 4.652850 2.617256 1.920181 2.505692 3.040648 35 H 4.650622 2.758516 2.158494 1.090113 2.155236 36 H 7.931849 5.585967 5.826697 4.937436 5.690535 37 H 8.646700 6.439013 6.792861 6.298264 7.021404 38 H 10.263879 8.222164 8.525282 8.251430 8.816784 39 H 9.039369 7.172841 6.907083 7.035374 7.137382 40 H 7.155900 5.029572 4.594397 4.575025 4.723024 41 H 4.471114 3.882941 2.718491 3.785194 3.665336 42 H 5.418765 6.151035 5.412202 6.114644 6.041178 43 H 4.457495 5.044655 4.676066 5.090823 5.453520 44 H 2.653066 1.086915 2.180419 2.667932 4.137288 45 H 3.279074 1.087603 2.157068 2.840149 4.205569 46 H 6.161892 4.167622 2.765959 2.155793 1.088097 47 H 6.755827 4.689156 3.499580 2.165697 1.088619 48 H 5.811346 4.236012 2.803071 2.164681 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.425410 0.000000 18 C 2.222774 1.367128 0.000000 19 C 7.717339 6.598691 5.686107 0.000000 20 C 3.586004 2.530526 1.466151 4.220047 0.000000 21 C 4.711679 3.019425 2.496237 3.709493 1.398137 22 C 5.962641 4.395018 3.763841 2.447143 2.416661 23 C 6.306148 5.195536 4.258302 1.427813 2.792236 24 C 5.521384 4.933843 3.752535 2.448201 2.416609 25 C 4.140994 3.756435 2.478202 3.711443 1.397559 26 C 3.835266 6.192552 5.728590 10.280595 6.745022 27 C 4.832324 7.195245 6.543432 10.566942 7.381754 28 C 6.074867 8.472252 7.887048 11.912207 8.757767 29 C 6.521071 8.908563 8.512574 12.927075 9.528911 30 C 5.824397 8.126204 7.909459 12.702178 9.051466 31 C 4.494980 6.773402 6.558165 11.442462 7.717279 32 H 7.039822 8.459045 7.685553 10.041063 7.979473 33 H 5.485204 7.208761 7.030510 11.452483 8.019827 34 H 2.503649 4.249300 3.238409 7.107532 3.831384 35 H 2.116673 4.255869 4.324773 9.777414 5.690272 36 H 3.480404 1.076056 2.205487 6.594696 2.930946 37 H 4.819553 2.726491 2.720137 4.572629 2.154179 38 H 6.849998 5.056392 4.635802 2.664716 3.396907 39 H 6.159561 5.870822 4.619177 2.667141 3.396641 40 H 3.755862 4.023294 2.673796 4.583905 2.142620 41 H 4.855595 7.116030 6.287209 9.838419 6.944580 42 H 7.578585 9.968316 9.584856 13.950863 10.597861 43 H 6.467108 8.670226 8.595816 13.570310 9.808509 44 H 3.050649 4.666845 4.602587 9.546738 5.747198 45 H 2.621847 3.920336 3.444846 7.860538 4.307031 46 H 2.745747 4.790409 4.148543 8.479545 5.022498 47 H 2.700177 4.528987 4.396959 9.376826 5.560219 48 H 3.427234 5.715116 5.378400 10.156575 6.479542 21 22 23 24 25 21 C 0.000000 22 C 1.381194 0.000000 23 C 2.404696 1.398172 0.000000 24 C 2.780673 2.419161 1.396987 0.000000 25 C 2.407824 2.781466 2.405197 1.382456 0.000000 26 C 8.010436 9.054308 9.017918 7.917490 6.705581 27 C 8.711331 9.629380 9.397468 8.181067 7.086257 28 C 10.088213 11.011384 10.762531 9.527846 8.452552 29 C 10.816225 11.836500 11.716788 10.542358 9.389636 30 C 10.267542 11.381435 11.422414 10.346403 9.112534 31 C 8.909740 10.042602 10.138069 9.111328 7.850441 32 H 8.859750 9.422975 9.178478 8.326512 7.691864 33 H 8.965821 10.018722 10.224588 9.407383 8.281641 34 H 5.161851 6.039016 5.864706 4.735539 3.559330 35 H 6.795792 8.059337 8.379486 7.516667 6.144860 36 H 2.916151 4.237658 5.263255 5.278198 4.283536 37 H 1.081002 2.127648 3.379902 3.861484 3.391662 38 H 2.141451 1.080256 2.149756 3.396617 3.861688 39 H 3.860971 3.396955 2.148863 1.080315 2.142152 40 H 3.384470 3.861224 3.385783 2.138434 1.079798 41 H 8.297450 9.103381 8.738240 7.465192 6.468031 42 H 11.891424 12.903190 12.758015 11.564118 10.430531 43 H 10.972628 12.136848 12.263519 11.238046 9.974276 44 H 6.687981 7.863542 8.214871 7.471966 6.225767 45 H 5.276125 6.330534 6.569933 5.821134 4.657014 46 H 6.378089 7.351712 7.219050 6.058802 4.838042 47 H 6.761592 7.902706 8.040233 7.066816 5.765408 48 H 7.788485 8.875644 8.857914 7.737285 6.466776 26 27 28 29 30 26 C 0.000000 27 C 1.390842 0.000000 28 C 2.398655 1.382612 0.000000 29 C 2.816027 2.424465 1.382412 0.000000 30 C 2.437074 2.783414 2.377692 1.387731 0.000000 31 C 1.389658 2.373258 2.711950 2.385199 1.380110 32 H 5.183491 5.182821 5.782351 6.348287 6.342697 33 H 3.340238 4.224859 4.646636 4.370499 3.508221 34 H 3.183017 3.590407 4.972396 5.854282 5.615973 35 H 2.705437 3.936473 4.874055 4.942963 4.030480 36 H 7.235958 8.264001 9.534043 9.935009 9.104284 37 H 8.304148 9.142864 10.501380 11.113231 10.441422 38 H 10.027460 10.649608 12.032210 12.824554 12.320930 39 H 8.147589 8.229612 9.529091 10.638427 10.582163 40 H 5.892505 6.152814 7.500164 8.492545 8.312009 41 H 2.140567 1.078112 2.142557 3.396468 3.861432 42 H 3.895370 3.394929 2.139103 1.079619 2.158967 43 H 3.399962 3.862728 3.372343 2.159775 1.079916 44 H 2.887012 4.182731 5.160535 5.220509 4.249730 45 H 3.444928 4.433607 5.670266 6.125476 5.453000 46 H 3.359198 3.616848 4.722813 5.487934 5.324369 47 H 3.998257 4.617605 5.529447 5.916083 5.449249 48 H 2.664535 3.043429 3.800998 4.218036 3.951755 31 32 33 34 35 31 C 0.000000 32 H 5.784923 0.000000 33 H 2.897887 4.150035 0.000000 34 H 4.418031 5.319483 5.200118 0.000000 35 H 2.795796 7.020207 4.412446 3.510863 0.000000 36 H 7.755261 9.303779 8.052670 5.284450 5.196721 37 H 9.066029 9.275552 9.017817 5.699262 6.814707 38 H 10.967945 10.217442 10.811808 7.063269 8.930245 39 H 9.418740 8.366759 9.793710 5.001715 8.048085 40 H 7.106892 7.203038 7.770240 2.753756 5.593367 41 H 3.357589 5.080153 4.917397 3.149792 4.415068 42 H 3.376613 7.039584 5.143384 6.903033 5.941012 43 H 2.128565 7.028476 3.755589 6.533559 4.520532 44 H 2.960269 5.149506 2.562770 3.526834 2.457740 45 H 4.132077 4.662043 3.720874 2.376762 3.251344 46 H 4.351173 7.430386 6.361104 2.581155 3.053565 47 H 4.501218 8.586115 6.690164 3.872755 2.513857 48 H 3.199968 7.619237 5.749625 3.675950 2.478454 36 37 38 39 40 36 H 0.000000 37 H 2.283557 0.000000 38 H 4.694997 2.453451 0.000000 39 H 6.291092 4.941749 4.287088 0.000000 40 H 4.752803 4.282704 4.941461 2.469768 0.000000 41 H 8.189366 8.841138 10.147736 7.409399 5.483272 42 H 10.990028 12.191735 13.895886 11.621838 9.514021 43 H 9.595147 11.060881 13.042046 11.528057 9.220037 44 H 5.530403 6.675690 8.659992 8.024444 5.823812 45 H 4.820562 5.442120 7.169042 6.361079 4.323320 46 H 5.807048 6.822092 8.376480 6.278604 3.953120 47 H 5.430833 6.960026 8.834576 7.472834 5.096740 48 H 6.718933 8.081146 9.867297 7.989592 5.618343 41 42 43 44 45 41 H 0.000000 42 H 4.275929 0.000000 43 H 4.940800 2.519933 0.000000 44 H 4.640669 6.229936 4.702391 0.000000 45 H 4.474392 7.182396 6.118840 1.768791 0.000000 46 H 3.382042 6.440512 6.187226 4.648653 4.319711 47 H 4.731611 6.820511 6.074855 4.775409 4.899777 48 H 3.324441 5.108107 4.707147 4.427838 4.770880 46 47 48 46 H 0.000000 47 H 1.770494 0.000000 48 H 1.767592 1.767883 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393428 0.0703517 0.0656439 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.7057554878 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.6659329326 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65150.chk" B after Tr= 0.000019 0.000012 -0.000016 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 2884 2713. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 1.71D-15 for 1367 31. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54787844 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 -0.000000284 0.000000512 -0.000000562 2 9 0.000000977 0.000001061 0.000000246 3 9 0.000000966 0.000000778 0.000000489 4 8 0.000000078 0.000000071 0.000000070 5 7 0.000000876 -0.000000345 0.000000803 6 7 0.000000419 -0.000000373 0.000000841 7 7 0.000001438 -0.000000144 0.000001370 8 7 -0.000000434 0.000000004 -0.000000519 9 7 -0.000002163 -0.000002285 -0.000000579 10 6 0.000000948 -0.000000492 0.000001117 11 6 0.000001239 0.000000133 0.000000989 12 6 0.000000525 0.000000275 0.000000377 13 6 0.000000356 0.000000128 0.000000087 14 6 0.000000052 0.000000671 -0.000000267 15 6 -0.000000072 0.000000823 -0.000000604 16 6 -0.000000138 0.000000331 -0.000000374 17 6 -0.000000844 0.000000040 -0.000000597 18 6 -0.000000716 -0.000000165 -0.000000615 19 6 -0.000001857 -0.000001850 -0.000000510 20 6 -0.000000993 -0.000000705 -0.000000441 21 6 -0.000001271 -0.000000937 -0.000000476 22 6 -0.000001550 -0.000001339 -0.000000589 23 6 -0.000001520 -0.000001589 -0.000000499 24 6 -0.000001289 -0.000001295 -0.000000368 25 6 -0.000001057 -0.000000803 -0.000000551 26 6 0.000000616 0.000000688 0.000000265 27 6 0.000000687 0.000000578 0.000000278 28 6 0.000001134 0.000000771 0.000000346 29 6 0.000001249 0.000001209 0.000000477 30 6 0.000001277 0.000001279 0.000000394 31 6 0.000001003 0.000000973 0.000000313 32 1 0.000000945 -0.000000828 0.000001388 33 1 0.000001206 0.000000413 0.000000896 34 1 -0.000000131 -0.000000156 -0.000000021 35 1 0.000000327 0.000000905 -0.000000269 36 1 -0.000000865 -0.000000009 -0.000000789 37 1 -0.000001182 -0.000000824 -0.000000617 38 1 -0.000001710 -0.000001524 -0.000000622 39 1 -0.000001391 -0.000001392 -0.000000450 40 1 -0.000000895 -0.000000651 -0.000000433 41 1 0.000000470 0.000000278 0.000000237 42 1 0.000001541 0.000001389 0.000000545 43 1 0.000001531 0.000001513 0.000000454 44 1 0.000000582 0.000000375 0.000000342 45 1 0.000000214 -0.000000158 0.000000304 46 1 -0.000000233 0.000000573 -0.000000565 47 1 -0.000000207 0.000001027 -0.000000831 48 1 0.000000146 0.000001067 -0.000000483 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002285 RMS 0.000000861 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000212 RMS 0.000000043 Search for a local minimum. Step number 198 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 198 DE= 4.09D-12 DEPred=-1.05D-11 R=-3.89D-01 Trust test=-3.89D-01 RLast= 9.97D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 ITU= 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 Eigenvalues --- 0.00173 0.00196 0.00310 0.00371 0.00691 Eigenvalues --- 0.00860 0.01142 0.01376 0.01700 0.01776 Eigenvalues --- 0.01839 0.01878 0.01945 0.02113 0.02127 Eigenvalues --- 0.02183 0.02194 0.02222 0.02231 0.02237 Eigenvalues --- 0.02247 0.02257 0.02267 0.02281 0.02296 Eigenvalues --- 0.02310 0.02319 0.02320 0.02335 0.02404 Eigenvalues --- 0.02503 0.02589 0.02658 0.03770 0.04565 Eigenvalues --- 0.04861 0.05001 0.05392 0.05463 0.05590 Eigenvalues --- 0.05706 0.06019 0.06601 0.06758 0.07133 Eigenvalues --- 0.07617 0.08081 0.08322 0.09526 0.12798 Eigenvalues --- 0.15292 0.15551 0.15887 0.15922 0.15996 Eigenvalues --- 0.16001 0.16001 0.16003 0.16006 0.16021 Eigenvalues --- 0.16031 0.16130 0.16233 0.16700 0.17182 Eigenvalues --- 0.19021 0.19625 0.20968 0.22059 0.22245 Eigenvalues --- 0.22712 0.23006 0.23139 0.23777 0.24111 Eigenvalues --- 0.24488 0.24647 0.24897 0.25001 0.25008 Eigenvalues --- 0.25607 0.25786 0.26023 0.26425 0.27438 Eigenvalues --- 0.29720 0.29863 0.30634 0.30965 0.32535 Eigenvalues --- 0.33769 0.34294 0.34803 0.34988 0.35047 Eigenvalues --- 0.35136 0.35329 0.35526 0.35894 0.35955 Eigenvalues --- 0.35992 0.36022 0.36034 0.36084 0.36179 Eigenvalues --- 0.36504 0.36575 0.36637 0.37341 0.38356 Eigenvalues --- 0.39233 0.41306 0.41933 0.42929 0.43212 Eigenvalues --- 0.43499 0.44250 0.46140 0.46472 0.47200 Eigenvalues --- 0.47266 0.47540 0.48007 0.48353 0.48635 Eigenvalues --- 0.48856 0.50051 0.51082 0.52332 0.52822 Eigenvalues --- 0.53079 0.53695 0.54955 0.56202 0.60955 Eigenvalues --- 0.64658 0.68365 1.29424 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 198 197 196 195 194 193 192 191 190 189 RFO step: Lambda=-3.65901475D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72891032D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005757 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27545 0.00000 0.00000 -0.00000 -0.00000 3.27545 R2 3.23734 -0.00000 0.00000 -0.00000 -0.00000 3.23734 R3 2.56532 0.00000 0.00000 0.00000 0.00000 2.56532 R4 2.53478 -0.00000 0.00000 -0.00000 -0.00000 2.53478 R5 2.65006 -0.00000 0.00000 -0.00000 -0.00000 2.65006 R6 1.83392 0.00000 0.00000 0.00000 0.00000 1.83392 R7 2.54775 -0.00000 0.00000 -0.00000 -0.00000 2.54774 R8 2.54093 0.00000 0.00000 0.00000 0.00000 2.54093 R9 2.72097 -0.00000 0.00000 -0.00000 -0.00000 2.72097 R10 2.49165 0.00000 0.00000 0.00000 0.00000 2.49165 R11 2.56303 -0.00000 0.00000 -0.00000 -0.00000 2.56303 R12 2.48691 0.00000 0.00000 -0.00000 -0.00000 2.48691 R13 2.45779 -0.00000 0.00000 -0.00000 -0.00000 2.45779 R14 2.60049 0.00000 0.00000 0.00000 0.00000 2.60049 R15 2.18994 -0.00000 0.00000 0.00000 0.00000 2.18994 R16 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R17 2.03596 0.00000 0.00000 0.00000 0.00000 2.03596 R18 2.92436 0.00000 0.00000 0.00000 0.00000 2.92436 R19 2.05397 0.00000 0.00000 -0.00000 -0.00000 2.05397 R20 2.05527 0.00000 0.00000 -0.00000 -0.00000 2.05527 R21 2.95011 -0.00000 0.00000 -0.00000 -0.00000 2.95011 R22 2.86655 0.00000 0.00000 0.00000 0.00000 2.86655 R23 2.88940 0.00000 0.00000 0.00000 0.00000 2.88940 R24 2.83308 -0.00000 0.00000 0.00000 0.00000 2.83308 R25 2.06002 -0.00000 0.00000 0.00000 0.00000 2.06002 R26 2.05621 0.00000 0.00000 0.00000 0.00000 2.05621 R27 2.05719 -0.00000 0.00000 -0.00000 -0.00000 2.05719 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58350 0.00000 0.00000 0.00000 0.00000 2.58350 R30 2.03345 -0.00000 0.00000 -0.00000 -0.00000 2.03345 R31 2.77062 0.00000 0.00000 0.00000 0.00000 2.77062 R32 2.69818 -0.00000 0.00000 -0.00000 -0.00000 2.69817 R33 2.64210 0.00000 0.00000 0.00000 0.00000 2.64210 R34 2.64100 0.00000 0.00000 0.00000 0.00000 2.64100 R35 2.61008 -0.00000 0.00000 -0.00000 -0.00000 2.61008 R36 2.04280 -0.00000 0.00000 -0.00000 -0.00000 2.04280 R37 2.64216 0.00000 0.00000 0.00000 0.00000 2.64216 R38 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R39 2.63992 -0.00000 0.00000 -0.00000 -0.00000 2.63992 R40 2.61246 0.00000 0.00000 0.00000 0.00000 2.61246 R41 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R42 2.04052 0.00000 0.00000 -0.00000 -0.00000 2.04052 R43 2.62831 0.00000 0.00000 0.00000 0.00000 2.62831 R44 2.62607 -0.00000 0.00000 -0.00000 -0.00000 2.62607 R45 2.61276 0.00000 0.00000 -0.00000 -0.00000 2.61276 R46 2.03734 0.00000 0.00000 0.00000 0.00000 2.03734 R47 2.61238 0.00000 0.00000 0.00000 0.00000 2.61238 R48 2.62243 0.00000 0.00000 -0.00000 -0.00000 2.62243 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60803 0.00000 0.00000 0.00000 0.00000 2.60803 R51 2.04075 -0.00000 0.00000 -0.00000 -0.00000 2.04074 A1 1.56128 0.00000 0.00000 -0.00000 -0.00000 1.56128 A2 1.86094 0.00000 0.00000 -0.00000 -0.00000 1.86094 A3 1.91584 -0.00000 0.00000 -0.00000 -0.00000 1.91584 A4 2.12337 0.00000 0.00000 0.00000 0.00000 2.12337 A5 2.24138 0.00000 0.00000 0.00000 0.00000 2.24138 A6 1.78269 0.00000 0.00000 0.00000 0.00000 1.78269 A7 1.78443 -0.00000 0.00000 -0.00000 -0.00000 1.78443 A8 1.95915 -0.00000 0.00000 0.00000 0.00000 1.95915 A9 2.01394 0.00000 0.00000 -0.00000 -0.00000 2.01394 A10 2.12032 -0.00000 0.00000 0.00000 0.00000 2.12032 A11 2.14890 -0.00000 0.00000 -0.00000 -0.00000 2.14890 A12 1.92785 0.00000 0.00000 0.00000 0.00000 1.92785 A13 2.13772 -0.00000 0.00000 -0.00000 -0.00000 2.13772 A14 2.21756 0.00000 0.00000 0.00000 0.00000 2.21756 A15 1.97336 -0.00000 0.00000 -0.00000 -0.00000 1.97336 A16 1.88252 0.00000 0.00000 0.00000 0.00000 1.88252 A17 1.88178 0.00000 0.00000 0.00000 0.00000 1.88178 A18 1.92858 0.00000 0.00000 0.00000 0.00000 1.92858 A19 1.89594 0.00000 0.00000 0.00000 0.00000 1.89594 A20 1.90001 -0.00000 0.00000 -0.00000 -0.00000 1.90001 A21 1.91750 -0.00000 0.00000 0.00000 0.00000 1.91750 A22 1.92777 -0.00000 0.00000 0.00000 0.00000 1.92777 A23 1.86460 0.00000 0.00000 -0.00000 -0.00000 1.86460 A24 1.90196 0.00000 0.00000 0.00000 0.00000 1.90196 A25 1.93874 -0.00000 0.00000 -0.00000 -0.00000 1.93874 A26 1.91326 -0.00000 0.00000 0.00000 0.00000 1.91326 A27 1.93988 -0.00000 0.00000 0.00000 0.00000 1.93988 A28 1.91813 0.00000 0.00000 0.00000 0.00000 1.91813 A29 1.87935 0.00000 0.00000 -0.00000 -0.00000 1.87935 A30 1.91655 0.00000 0.00000 -0.00000 -0.00000 1.91655 A31 1.91307 -0.00000 0.00000 -0.00000 -0.00000 1.91307 A32 1.89601 -0.00000 0.00000 -0.00000 -0.00000 1.89601 A33 1.91589 -0.00000 0.00000 -0.00000 -0.00000 1.91589 A34 1.92905 0.00000 0.00000 0.00000 0.00000 1.92905 A35 1.92775 -0.00000 0.00000 -0.00000 -0.00000 1.92775 A36 1.89987 0.00000 0.00000 0.00000 0.00000 1.89987 A37 1.89542 0.00000 0.00000 0.00000 0.00000 1.89543 A38 1.89522 -0.00000 0.00000 -0.00000 -0.00000 1.89522 A39 1.98525 0.00000 0.00000 -0.00000 -0.00000 1.98525 A40 2.14614 -0.00000 0.00000 -0.00000 -0.00000 2.14614 A41 2.15178 0.00000 0.00000 0.00000 0.00000 2.15178 A42 1.92914 -0.00000 0.00000 0.00000 0.00000 1.92914 A43 2.10859 -0.00000 0.00000 -0.00000 -0.00000 2.10859 A44 2.24521 0.00000 0.00000 0.00000 0.00000 2.24521 A45 1.98991 -0.00000 0.00000 -0.00000 -0.00000 1.98990 A46 2.08527 -0.00000 0.00000 -0.00000 -0.00000 2.08527 A47 2.20796 0.00000 0.00000 0.00000 0.00000 2.20796 A48 2.11620 0.00000 0.00000 0.00000 0.00000 2.11620 A49 2.09149 -0.00000 0.00000 0.00000 0.00000 2.09149 A50 2.07549 -0.00000 0.00000 -0.00000 -0.00000 2.07549 A51 2.10840 0.00000 0.00000 0.00000 0.00000 2.10841 A52 2.09659 0.00000 0.00000 0.00000 0.00000 2.09659 A53 2.07806 -0.00000 0.00000 -0.00000 -0.00000 2.07805 A54 2.09106 0.00000 0.00000 0.00000 0.00000 2.09106 A55 2.10181 -0.00000 0.00000 -0.00000 -0.00000 2.10181 A56 2.09028 -0.00000 0.00000 -0.00000 -0.00000 2.09028 A57 2.09400 -0.00000 0.00000 -0.00000 -0.00000 2.09400 A58 2.09695 0.00000 0.00000 0.00000 0.00000 2.09695 A59 2.09223 0.00000 0.00000 -0.00000 -0.00000 2.09222 A60 2.09169 -0.00000 0.00000 0.00000 0.00000 2.09169 A61 2.09049 0.00000 0.00000 0.00000 0.00000 2.09049 A62 2.10100 -0.00000 0.00000 -0.00000 -0.00000 2.10100 A63 2.10747 -0.00000 0.00000 0.00000 0.00000 2.10747 A64 2.08015 0.00000 0.00000 0.00000 0.00000 2.08015 A65 2.09555 -0.00000 0.00000 -0.00000 -0.00000 2.09555 A66 2.10181 -0.00000 0.00000 -0.00000 -0.00000 2.10180 A67 2.13590 0.00000 0.00000 0.00000 0.00000 2.13590 A68 2.04547 -0.00000 0.00000 -0.00000 -0.00000 2.04547 A69 2.08975 0.00000 0.00000 0.00000 0.00000 2.08975 A70 2.08893 -0.00000 0.00000 -0.00000 -0.00000 2.08893 A71 2.10449 -0.00000 0.00000 -0.00000 -0.00000 2.10449 A72 2.07042 0.00000 0.00000 0.00000 0.00000 2.07042 A73 2.07429 0.00000 0.00000 0.00000 0.00000 2.07429 A74 2.13847 -0.00000 0.00000 -0.00000 -0.00000 2.13847 A75 2.06400 0.00000 0.00000 0.00000 0.00000 2.06400 A76 2.09697 -0.00000 0.00000 -0.00000 -0.00000 2.09697 A77 2.12219 -0.00000 0.00000 -0.00000 -0.00000 2.12219 A78 2.07743 0.00000 0.00000 -0.00000 -0.00000 2.07743 A79 2.12314 -0.00000 0.00000 -0.00000 -0.00000 2.12314 A80 2.08261 0.00000 0.00000 0.00000 0.00000 2.08261 A81 2.07537 0.00000 0.00000 0.00000 0.00000 2.07537 A82 2.05636 -0.00000 0.00000 -0.00000 -0.00000 2.05636 A83 2.15123 -0.00000 0.00000 0.00000 0.00000 2.15123 A84 3.14006 0.00000 0.00000 0.00000 0.00000 3.14006 A85 3.14321 0.00000 0.00000 0.00000 0.00000 3.14322 D1 -0.00011 -0.00000 0.00000 -0.00000 -0.00000 -0.00011 D2 3.13486 -0.00000 0.00000 -0.00001 -0.00001 3.13485 D3 0.00582 0.00000 0.00000 0.00000 0.00000 0.00582 D4 -3.11403 0.00000 0.00000 -0.00001 -0.00001 -3.11403 D5 1.19293 0.00000 0.00000 -0.00001 -0.00001 1.19292 D6 -0.90578 -0.00000 0.00000 -0.00001 -0.00001 -0.90579 D7 -2.98556 -0.00000 0.00000 -0.00001 -0.00001 -2.98557 D8 0.00637 -0.00000 0.00000 -0.00000 -0.00000 0.00637 D9 3.07665 -0.00000 0.00000 0.00000 0.00000 3.07666 D10 -0.00848 0.00000 0.00000 0.00000 0.00000 -0.00848 D11 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0.00000 0.00000 0.00000 -0.00302 D121 3.11986 0.00000 0.00000 0.00000 0.00000 3.11986 D122 0.00151 0.00000 0.00000 0.00000 0.00000 0.00151 D123 -0.01739 0.00000 0.00000 0.00000 0.00000 -0.01739 D124 -3.13574 -0.00000 0.00000 -0.00000 -0.00000 -3.13574 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000364 0.000006 NO RMS Displacement 0.000058 0.000004 NO Predicted change in Energy=-2.888988D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901159 8.086271 6.690732 2 9 0 -1.728363 11.014392 3.034133 3 9 0 2.309220 9.219928 -0.088462 4 8 0 1.183019 8.321552 4.465787 5 7 0 1.082116 11.276526 4.991510 6 7 0 2.353313 11.065651 5.388065 7 7 0 2.189134 12.999825 4.228907 8 7 0 -0.473194 7.322545 6.508633 9 7 0 3.562770 4.013020 12.045130 10 6 0 2.973065 12.125770 4.907893 11 6 0 1.006485 12.426890 4.299480 12 6 0 0.044195 10.308587 5.234527 13 6 0 0.064047 9.132850 4.228537 14 6 0 -1.251574 8.307424 4.386446 15 6 0 -1.243553 7.077589 3.477986 16 6 0 -1.419513 7.883125 5.814513 17 6 0 -2.169798 7.365884 8.062210 18 6 0 -0.873574 7.026027 7.791395 19 6 0 2.812871 4.525995 11.325769 20 6 0 0.072003 6.389153 8.713282 21 6 0 -0.186755 6.321709 10.085609 22 6 0 0.705702 5.710450 10.944434 23 6 0 1.886745 5.156838 10.440909 24 6 0 2.159086 5.225066 9.072426 25 6 0 1.257303 5.835985 8.221104 26 6 0 0.181198 9.636754 2.802572 27 6 0 1.215622 9.197564 1.983108 28 6 0 1.303574 9.659250 0.682829 29 6 0 0.394436 10.553034 0.148336 30 6 0 -0.638783 11.002667 0.958326 31 6 0 -0.723224 10.538860 2.255422 32 1 0 4.028641 12.277091 5.059653 33 1 0 0.081401 12.794391 3.887267 34 1 0 1.035044 7.887695 5.321170 35 1 0 -2.084298 8.956786 4.115802 36 1 0 -2.728258 7.215756 8.969669 37 1 0 -1.085769 6.764762 10.490632 38 1 0 0.501010 5.664352 12.004117 39 1 0 3.072650 4.797769 8.685257 40 1 0 1.460766 5.884275 7.161748 41 1 0 1.945477 8.504553 2.369597 42 1 0 0.500676 10.889583 -0.871970 43 1 0 -1.373824 11.707997 0.599937 44 1 0 -0.910509 10.826679 5.195705 45 1 0 0.187963 9.910932 6.236565 46 1 0 -0.383998 6.452767 3.711908 47 1 0 -2.151533 6.493606 3.618082 48 1 0 -1.181213 7.376840 2.433268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829084 0.000000 3 F 8.625004 5.410433 0.000000 4 O 4.656849 4.216297 4.776672 0.000000 5 N 5.378807 3.434943 5.616181 3.003071 0.000000 6 N 6.179249 4.712080 5.779359 3.122541 1.348208 7 N 7.490973 4.551506 5.739487 4.791098 2.185591 8 N 2.551755 5.222770 7.406993 2.813231 4.511609 9 N 9.329702 12.578289 13.263006 9.037317 10.424285 10 C 7.348645 5.181656 5.817917 4.227505 2.074583 11 C 6.311001 3.328009 5.588896 4.112496 1.344605 12 C 3.966653 2.912362 5.886402 2.415821 1.439876 13 C 3.993767 2.859989 4.866710 1.402351 2.492777 14 C 2.842494 3.063291 5.791090 2.435926 3.824628 15 C 3.753243 3.991299 5.470956 2.900249 5.032948 16 C 1.733293 4.198896 7.108840 2.963857 4.295423 17 C 1.713126 6.228004 9.483277 5.008886 5.941151 18 C 2.539031 6.266518 8.776988 4.119178 5.452598 19 C 8.173694 11.466182 12.351977 8.007623 9.417432 20 C 3.976256 7.542339 9.512577 4.796846 6.225619 21 C 4.691148 8.609364 10.869282 6.120298 7.218732 22 C 6.062009 9.830021 11.688135 7.001324 8.158443 23 C 6.750514 10.111393 11.294018 6.797995 8.233709 24 C 6.282121 9.224399 9.995165 5.635784 7.377934 25 C 4.969772 7.914213 9.033631 4.503994 6.329333 26 C 5.198337 2.365994 3.613904 2.345140 2.879576 27 C 6.351739 3.615600 2.342618 2.632899 3.659288 28 C 7.499930 4.069114 1.341349 4.014317 4.607533 29 C 7.729735 3.612056 2.345132 4.923592 4.944964 30 C 6.817931 2.344418 3.600646 4.775942 4.393525 31 C 5.516391 1.357507 4.053282 3.665505 3.359998 32 H 8.261084 6.232193 6.229425 4.908821 3.112520 33 H 6.238707 2.677962 5.791924 4.642686 2.127133 34 H 4.172388 4.758486 5.715111 0.970468 3.405153 35 H 2.838190 2.351689 6.086713 3.346844 4.021721 36 H 2.445658 7.117584 10.556639 6.066780 6.843577 37 H 4.413759 8.606489 11.378533 6.623424 7.436133 38 H 6.758144 10.679590 12.733507 8.021986 9.000602 39 H 7.104841 9.676328 9.854769 5.813061 7.718827 40 H 4.908873 7.316136 8.025709 3.644951 5.824919 41 H 6.506693 4.498666 2.585754 2.238045 3.911988 42 H 8.753599 4.499093 2.583111 5.962552 5.904929 43 H 7.248961 2.555797 4.497688 5.740231 5.050121 44 H 3.702381 2.318731 6.393022 3.345340 2.052953 45 H 3.616397 3.891722 6.706951 2.579132 2.052930 46 H 4.228218 4.803657 5.417880 2.552692 5.201493 47 H 3.541143 4.577944 6.408558 3.896052 5.934569 48 H 4.646236 3.727224 4.683932 3.257792 5.184092 6 7 8 9 10 6 N 0.000000 7 N 2.260892 0.000000 8 N 4.822411 6.672079 0.000000 9 N 9.773377 11.989281 7.608861 0.000000 10 C 1.318526 1.356297 6.124543 10.821488 0.000000 11 C 2.202711 1.316014 5.755357 11.718485 2.080451 12 C 2.434902 3.585358 3.287474 9.919620 3.462243 13 C 3.212625 4.412424 2.960517 9.977616 4.228650 14 C 4.648254 5.820817 2.465672 10.013753 5.718325 15 C 5.700042 6.886225 3.136603 10.290203 6.731168 16 C 4.954245 6.458877 1.300604 8.866873 6.173875 17 C 6.426341 8.089239 2.300858 7.743880 7.684743 18 C 5.701522 7.599852 1.376120 6.844971 7.008466 19 C 8.845033 11.070695 6.467126 1.158867 9.948436 20 C 6.175036 8.263948 2.455389 5.378911 7.470336 21 C 7.143098 9.194729 3.725384 4.819616 8.395257 22 C 7.890882 10.021669 4.864666 3.500805 9.095993 23 C 7.788644 10.009638 5.071725 2.586678 8.964395 24 C 6.908304 9.160101 4.230999 3.503762 8.100964 25 C 6.047871 8.253880 2.852550 4.823023 7.313180 26 C 3.666689 4.168511 4.417994 11.335179 4.292097 27 C 4.046952 4.522005 5.181522 11.559969 4.496372 28 C 5.021869 4.951599 6.523579 12.887427 5.169341 29 C 5.617360 5.085153 7.186251 13.940725 5.637038 30 C 5.345951 4.762610 6.661578 13.763191 5.468627 31 C 4.422222 4.293346 5.338258 12.521770 4.818344 32 H 2.093362 2.143891 6.849348 10.830918 1.077111 33 H 3.225294 2.145101 6.092637 12.481311 3.138543 34 H 3.441179 5.353395 2.001060 8.161749 4.678462 35 H 5.075269 5.883976 3.315424 10.918078 6.020531 36 H 7.312450 8.950475 3.339673 7.700196 8.550517 37 H 7.507404 9.423916 4.067270 5.621162 8.739652 38 H 8.739404 10.821867 5.822287 3.478930 9.910468 39 H 7.118656 9.376213 4.866744 3.484938 8.244877 40 H 5.548806 7.730661 2.497075 5.636260 6.806113 41 H 3.979535 4.870715 4.937482 10.789136 4.540054 42 H 6.530796 5.772604 8.255027 14.950418 6.406846 43 H 6.101666 5.247181 7.413232 14.648381 6.134204 44 H 3.278208 3.907051 3.767489 10.646633 4.105195 45 H 2.596550 4.192450 2.685311 8.939469 3.798378 46 H 5.619704 7.053529 2.930211 9.537920 6.699494 47 H 6.658083 7.845086 3.443725 10.479585 7.723107 48 H 5.901782 6.797170 4.136767 11.234258 6.777472 11 12 13 14 15 11 C 0.000000 12 C 2.507493 0.000000 13 C 3.426940 1.547504 0.000000 14 C 4.698552 2.530397 1.561129 0.000000 15 C 5.861104 3.896547 2.548969 1.529006 0.000000 16 C 5.369040 2.891659 2.505610 1.499202 2.477742 17 C 7.061210 4.642958 4.775906 3.903956 4.685740 18 C 6.700552 4.260877 4.244030 3.657668 4.329555 19 C 10.726411 8.843482 8.896619 8.886682 9.195266 20 C 7.537185 5.240656 5.257458 4.914582 5.441778 21 C 8.495666 6.283434 6.501593 6.128406 6.734157 22 C 9.452853 7.360944 7.564906 7.320000 7.836868 23 C 9.557492 7.552611 7.597661 7.512108 7.872125 24 C 8.716408 6.711515 6.566827 6.564445 6.804966 25 C 7.673465 5.513207 5.313545 5.206445 5.503910 26 C 3.272108 2.526763 1.516911 2.515673 3.005898 27 C 3.979681 3.630198 2.524335 3.557449 3.574422 28 C 4.563799 4.767141 3.792832 4.698191 4.578835 29 C 4.595426 5.104092 4.332911 5.070867 5.084121 30 C 3.987308 4.385669 3.832032 4.403619 4.703262 31 C 3.276389 3.084967 2.547518 3.130451 3.707533 32 H 3.119892 4.447628 5.127865 6.640190 7.571824 33 H 1.077384 2.827669 3.677451 4.707321 5.882588 34 H 4.652844 2.617252 1.920180 2.505694 3.040658 35 H 4.650623 2.758513 2.158494 1.090114 2.155236 36 H 7.931890 5.585999 5.826709 4.937435 5.690520 37 H 8.646824 6.439111 6.792918 6.298283 7.021393 38 H 10.263958 8.222223 8.525318 8.251441 8.816782 39 H 9.039224 7.172740 6.907023 7.035365 7.137427 40 H 7.155750 5.029453 4.594321 4.575013 4.723076 41 H 4.471116 3.882941 2.718491 3.785192 3.665333 42 H 5.418769 6.151035 5.412202 6.114643 6.041171 43 H 4.457499 5.044655 4.676067 5.090825 5.453514 44 H 2.653066 1.086915 2.180420 2.667933 4.137288 45 H 3.279073 1.087603 2.157068 2.840148 4.205571 46 H 6.161885 4.167621 2.765953 2.155793 1.088097 47 H 6.755830 4.689157 3.499580 2.165697 1.088619 48 H 5.811349 4.236014 2.803076 2.164681 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.425409 0.000000 18 C 2.222775 1.367128 0.000000 19 C 7.717340 6.598695 5.686109 0.000000 20 C 3.586005 2.530527 1.466151 4.220048 0.000000 21 C 4.711686 3.019422 2.496238 3.709493 1.398137 22 C 5.962646 4.395017 3.763842 2.447143 2.416661 23 C 6.306150 5.195540 4.258304 1.427813 2.792237 24 C 5.521381 4.933850 3.752537 2.448201 2.416610 25 C 4.140991 3.756443 2.478203 3.711443 1.397559 26 C 3.835267 6.192562 5.728594 10.280586 6.745021 27 C 4.832323 7.195249 6.543433 10.566934 7.381753 28 C 6.074867 8.472256 7.887050 11.912198 8.757767 29 C 6.521072 8.908570 8.512577 12.927066 9.528911 30 C 5.824400 8.126215 7.909464 12.702168 9.051467 31 C 4.494983 6.773414 6.558170 11.442452 7.717279 32 H 7.039824 8.459075 7.685557 10.041006 7.979461 33 H 5.485212 7.208796 7.030520 11.452450 8.019824 34 H 2.503648 4.249306 3.238411 7.107525 3.831383 35 H 2.116673 4.255868 4.324773 9.777412 5.690271 36 H 3.480403 1.076056 2.205488 6.594705 2.930950 37 H 4.819565 2.726481 2.720140 4.572628 2.154180 38 H 6.850005 5.056388 4.635803 2.664716 3.396908 39 H 6.159555 5.870831 4.619178 2.667142 3.396641 40 H 3.755856 4.023306 2.673798 4.583905 2.142620 41 H 4.855592 7.116031 6.287208 9.838411 6.944578 42 H 7.578586 9.968323 9.584858 13.950854 10.597861 43 H 6.467112 8.670239 8.595822 13.570300 9.808510 44 H 3.050659 4.666879 4.602599 9.546720 5.747200 45 H 2.621852 3.920368 3.444856 7.860514 4.307028 46 H 2.745753 4.790406 4.148557 8.479581 5.022521 47 H 2.700170 4.528959 4.396952 9.376845 5.560223 48 H 3.427233 5.715104 5.378405 10.156604 6.479556 21 22 23 24 25 21 C 0.000000 22 C 1.381194 0.000000 23 C 2.404696 1.398172 0.000000 24 C 2.780672 2.419160 1.396986 0.000000 25 C 2.407823 2.781465 2.405197 1.382456 0.000000 26 C 8.010464 9.054329 9.017911 7.917455 6.705545 27 C 8.711357 9.629400 9.397461 8.181033 7.086222 28 C 10.088238 11.011404 10.762525 9.527814 8.452520 29 C 10.816251 11.836521 11.716781 10.542325 9.389604 30 C 10.267570 11.381456 11.422407 10.346370 9.112502 31 C 8.909770 10.042624 10.138062 9.111294 7.850406 32 H 8.859818 9.423021 9.178433 8.326382 7.691744 33 H 8.965878 10.018761 10.224564 9.407302 8.281564 34 H 5.161878 6.039036 5.864700 4.735503 3.559288 35 H 6.795800 8.059343 8.379485 7.516659 6.144851 36 H 2.916142 4.237656 5.263264 5.278214 4.283552 37 H 1.081002 2.127646 3.379901 3.861484 3.391662 38 H 2.141450 1.080256 2.149756 3.396616 3.861687 39 H 3.860971 3.396955 2.148863 1.080315 2.142152 40 H 3.384470 3.861223 3.385782 2.138433 1.079797 41 H 8.297474 9.103399 8.738234 7.465158 6.467996 42 H 11.891450 12.903210 12.758008 11.564086 10.430499 43 H 10.972657 12.136870 12.263512 11.238012 9.974244 44 H 6.688030 7.863575 8.214858 7.471911 6.225711 45 H 5.276180 6.330571 6.569915 5.821063 4.656938 46 H 6.378099 7.351728 7.219083 6.058851 4.838092 47 H 6.761568 7.902692 8.040249 7.066859 5.765452 48 H 7.788490 8.875655 8.857940 7.737322 6.466811 26 27 28 29 30 26 C 0.000000 27 C 1.390843 0.000000 28 C 2.398656 1.382612 0.000000 29 C 2.816027 2.424465 1.382412 0.000000 30 C 2.437074 2.783414 2.377692 1.387731 0.000000 31 C 1.389658 2.373258 2.711950 2.385199 1.380110 32 H 5.183494 5.182826 5.782358 6.348295 6.342703 33 H 3.340239 4.224860 4.646638 4.370501 3.508224 34 H 3.183016 3.590407 4.972397 5.854282 5.615973 35 H 2.705439 3.936474 4.874058 4.942966 4.030484 36 H 7.235968 8.264005 9.534047 9.935016 9.104296 37 H 8.304203 9.142915 10.501429 11.113284 10.441479 38 H 10.027496 10.649642 12.032244 12.824590 12.320967 39 H 8.147530 8.229554 9.529034 10.638370 10.582106 40 H 5.892436 6.152747 7.500103 8.492486 8.311949 41 H 2.140567 1.078112 2.142557 3.396468 3.861432 42 H 3.895370 3.394929 2.139103 1.079619 2.158967 43 H 3.399962 3.862727 3.372343 2.159775 1.079916 44 H 2.887010 4.182730 5.160534 5.220507 4.249728 45 H 3.444928 4.433608 5.670267 6.125476 5.452999 46 H 3.359183 3.616829 4.722792 5.487914 5.324352 47 H 3.998258 4.617604 5.529447 5.916084 5.449252 48 H 2.664537 3.043435 3.801000 4.218031 3.951747 31 32 33 34 35 31 C 0.000000 32 H 5.784927 0.000000 33 H 2.897889 4.150035 0.000000 34 H 4.418031 5.319475 5.200113 0.000000 35 H 2.795799 7.020206 4.412448 3.510863 0.000000 36 H 7.755275 9.303817 8.052711 5.284457 5.196719 37 H 9.066087 9.275693 9.017934 5.699312 6.814725 38 H 10.967982 10.217537 10.811881 7.063301 8.930255 39 H 9.418682 8.366551 9.793582 5.001656 8.048071 40 H 7.106829 7.202838 7.770108 2.753663 5.593352 41 H 3.357589 5.080159 4.917398 3.149792 4.415068 42 H 3.376613 7.039592 5.143386 6.903033 5.941015 43 H 2.128566 7.028481 3.755592 6.533559 4.520536 44 H 2.960267 5.149505 2.562769 3.526832 2.457737 45 H 4.132077 4.662042 3.720872 2.376759 3.251338 46 H 4.351159 7.430380 6.361096 2.581167 3.053565 47 H 4.501221 8.586115 6.690168 3.872759 2.513861 48 H 3.199961 7.619247 5.749623 3.675969 2.478449 36 37 38 39 40 36 H 0.000000 37 H 2.283527 0.000000 38 H 4.694987 2.453448 0.000000 39 H 6.291111 4.941749 4.287088 0.000000 40 H 4.752825 4.282705 4.941461 2.469766 0.000000 41 H 8.189368 8.841184 10.147769 7.409341 5.483204 42 H 10.990035 12.191787 13.895922 11.621783 9.513964 43 H 9.595162 11.060940 13.042084 11.528000 9.219979 44 H 5.530441 6.675787 8.660050 8.024356 5.823712 45 H 4.820598 5.442229 7.169107 6.360971 4.323188 46 H 5.807043 6.822090 8.376489 6.278665 3.953193 47 H 5.430800 6.959979 8.834547 7.472898 5.096818 48 H 6.718916 8.081142 9.867302 7.989639 5.618392 41 42 43 44 45 41 H 0.000000 42 H 4.275929 0.000000 43 H 4.940800 2.519933 0.000000 44 H 4.640669 6.229934 4.702389 0.000000 45 H 4.474394 7.182397 6.118840 1.768791 0.000000 46 H 3.382024 6.440491 6.187210 4.648653 4.319715 47 H 4.731608 6.820513 6.074859 4.775411 4.899776 48 H 3.324452 5.108102 4.707135 4.427835 4.770884 46 47 48 46 H 0.000000 47 H 1.770494 0.000000 48 H 1.767593 1.767883 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393420 0.0703520 0.0656438 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.7055353579 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.6657128117 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65150.chk" B after Tr= -0.000030 -0.000019 0.000026 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= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 1.72D-15 for 2684 2543. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 1367 31. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54787844 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 -0.000000317 0.000000520 -0.000000569 2 9 0.000000997 0.000001052 0.000000246 3 9 0.000001061 0.000000742 0.000000413 4 8 0.000000135 -0.000000050 0.000000121 5 7 0.000000690 0.000000131 0.000000732 6 7 0.000000786 -0.000000564 0.000000831 7 7 0.000001327 -0.000000243 0.000001207 8 7 -0.000000520 -0.000000024 -0.000000368 9 7 -0.000002127 -0.000002196 -0.000000552 10 6 0.000000958 -0.000000501 0.000001318 11 6 0.000000977 -0.000000010 0.000001024 12 6 0.000000465 -0.000000025 0.000000327 13 6 0.000000295 0.000000574 0.000000097 14 6 0.000000158 0.000000572 -0.000000327 15 6 -0.000000031 0.000000885 -0.000000483 16 6 -0.000000154 0.000000311 -0.000000380 17 6 -0.000000642 0.000000061 -0.000000652 18 6 -0.000000734 -0.000000261 -0.000000536 19 6 -0.000001763 -0.000002163 -0.000000430 20 6 -0.000001026 -0.000000663 -0.000000488 21 6 -0.000001233 -0.000000893 -0.000000642 22 6 -0.000001514 -0.000001304 -0.000000599 23 6 -0.000001677 -0.000001382 -0.000000520 24 6 -0.000001407 -0.000001236 -0.000000562 25 6 -0.000001099 -0.000000890 -0.000000461 26 6 0.000000731 0.000000577 0.000000211 27 6 0.000000726 0.000000532 0.000000287 28 6 0.000000851 0.000000907 0.000000467 29 6 0.000001371 0.000001162 0.000000434 30 6 0.000001312 0.000001225 0.000000428 31 6 0.000000910 0.000001025 0.000000281 32 1 0.000001018 -0.000000814 0.000001414 33 1 0.000001326 0.000000458 0.000000916 34 1 -0.000000145 -0.000000120 -0.000000072 35 1 0.000000283 0.000000902 -0.000000266 36 1 -0.000000825 -0.000000065 -0.000000722 37 1 -0.000001206 -0.000000747 -0.000000617 38 1 -0.000001679 -0.000001518 -0.000000608 39 1 -0.000001397 -0.000001418 -0.000000410 40 1 -0.000000922 -0.000000661 -0.000000432 41 1 0.000000455 0.000000320 0.000000241 42 1 0.000001539 0.000001382 0.000000573 43 1 0.000001507 0.000001523 0.000000469 44 1 0.000000606 0.000000372 0.000000313 45 1 0.000000243 -0.000000126 0.000000280 46 1 -0.000000270 0.000000569 -0.000000592 47 1 -0.000000248 0.000001025 -0.000000838 48 1 0.000000207 0.000001045 -0.000000504 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002196 RMS 0.000000861 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 0.000000033 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= -3.82D-11 DEPred=-2.89D-11 R= 1.32D+00 Trust test= 1.32D+00 RLast= 1.67D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 ITU= 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 Eigenvalues --- 0.00173 0.00196 0.00310 0.00371 0.00691 Eigenvalues --- 0.00860 0.01142 0.01376 0.01700 0.01776 Eigenvalues --- 0.01839 0.01878 0.01945 0.02113 0.02127 Eigenvalues --- 0.02183 0.02194 0.02222 0.02231 0.02237 Eigenvalues --- 0.02247 0.02257 0.02267 0.02281 0.02296 Eigenvalues --- 0.02310 0.02319 0.02320 0.02335 0.02404 Eigenvalues --- 0.02503 0.02589 0.02658 0.03770 0.04565 Eigenvalues --- 0.04861 0.05001 0.05392 0.05463 0.05590 Eigenvalues --- 0.05706 0.06019 0.06601 0.06758 0.07133 Eigenvalues --- 0.07617 0.08081 0.08322 0.09526 0.12798 Eigenvalues --- 0.15292 0.15551 0.15887 0.15922 0.15996 Eigenvalues --- 0.16001 0.16001 0.16003 0.16006 0.16021 Eigenvalues --- 0.16031 0.16130 0.16233 0.16700 0.17182 Eigenvalues --- 0.19021 0.19625 0.20968 0.22059 0.22245 Eigenvalues --- 0.22712 0.23006 0.23139 0.23777 0.24111 Eigenvalues --- 0.24488 0.24647 0.24897 0.25001 0.25008 Eigenvalues --- 0.25607 0.25786 0.26023 0.26425 0.27438 Eigenvalues --- 0.29720 0.29863 0.30634 0.30965 0.32535 Eigenvalues --- 0.33769 0.34294 0.34803 0.34988 0.35047 Eigenvalues --- 0.35136 0.35329 0.35526 0.35894 0.35955 Eigenvalues --- 0.35992 0.36022 0.36034 0.36084 0.36179 Eigenvalues --- 0.36504 0.36575 0.36637 0.37341 0.38356 Eigenvalues --- 0.39233 0.41306 0.41933 0.42929 0.43212 Eigenvalues --- 0.43499 0.44250 0.46140 0.46472 0.47200 Eigenvalues --- 0.47266 0.47540 0.48007 0.48353 0.48635 Eigenvalues --- 0.48856 0.50051 0.51082 0.52332 0.52822 Eigenvalues --- 0.53079 0.53695 0.54955 0.56202 0.60955 Eigenvalues --- 0.64658 0.68365 1.29424 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 199 198 197 196 195 194 193 192 191 190 RFO step: Lambda=-1.98983773D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72891029D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003945 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27545 0.00000 0.00000 0.00000 0.00000 3.27545 R2 3.23734 0.00000 0.00000 0.00000 0.00000 3.23734 R3 2.56532 -0.00000 0.00000 -0.00000 -0.00000 2.56532 R4 2.53478 0.00000 0.00000 0.00000 0.00000 2.53478 R5 2.65006 0.00000 0.00000 0.00000 0.00000 2.65006 R6 1.83392 -0.00000 0.00000 -0.00000 -0.00000 1.83392 R7 2.54774 0.00000 0.00000 0.00000 0.00000 2.54775 R8 2.54093 -0.00000 0.00000 -0.00000 -0.00000 2.54093 R9 2.72097 0.00000 0.00000 0.00000 0.00000 2.72097 R10 2.49165 -0.00000 0.00000 -0.00000 -0.00000 2.49165 R11 2.56303 0.00000 0.00000 -0.00000 -0.00000 2.56303 R12 2.48691 0.00000 0.00000 0.00000 0.00000 2.48691 R13 2.45779 -0.00000 0.00000 0.00000 0.00000 2.45779 R14 2.60049 -0.00000 0.00000 -0.00000 -0.00000 2.60049 R15 2.18994 -0.00000 0.00000 -0.00000 -0.00000 2.18994 R16 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R17 2.03596 -0.00000 0.00000 -0.00000 -0.00000 2.03596 R18 2.92436 -0.00000 0.00000 -0.00000 -0.00000 2.92436 R19 2.05397 0.00000 0.00000 0.00000 0.00000 2.05397 R20 2.05527 -0.00000 0.00000 0.00000 0.00000 2.05527 R21 2.95011 0.00000 0.00000 0.00000 0.00000 2.95011 R22 2.86655 -0.00000 0.00000 -0.00000 -0.00000 2.86655 R23 2.88940 -0.00000 0.00000 -0.00000 -0.00000 2.88940 R24 2.83308 0.00000 0.00000 -0.00000 -0.00000 2.83308 R25 2.06002 0.00000 0.00000 0.00000 0.00000 2.06002 R26 2.05621 -0.00000 0.00000 -0.00000 -0.00000 2.05621 R27 2.05719 0.00000 0.00000 0.00000 0.00000 2.05719 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58350 -0.00000 0.00000 -0.00000 -0.00000 2.58350 R30 2.03345 0.00000 0.00000 0.00000 0.00000 2.03345 R31 2.77062 -0.00000 0.00000 -0.00000 -0.00000 2.77062 R32 2.69817 0.00000 0.00000 0.00000 0.00000 2.69818 R33 2.64210 -0.00000 0.00000 -0.00000 -0.00000 2.64210 R34 2.64100 -0.00000 0.00000 -0.00000 -0.00000 2.64100 R35 2.61008 0.00000 0.00000 0.00000 0.00000 2.61008 R36 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 R37 2.64216 -0.00000 0.00000 -0.00000 -0.00000 2.64216 R38 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R39 2.63992 0.00000 0.00000 0.00000 0.00000 2.63992 R40 2.61246 -0.00000 0.00000 -0.00000 -0.00000 2.61246 R41 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R42 2.04052 0.00000 0.00000 0.00000 0.00000 2.04052 R43 2.62831 -0.00000 0.00000 -0.00000 -0.00000 2.62831 R44 2.62607 0.00000 0.00000 0.00000 0.00000 2.62607 R45 2.61276 -0.00000 0.00000 -0.00000 -0.00000 2.61276 R46 2.03734 -0.00000 0.00000 -0.00000 -0.00000 2.03734 R47 2.61238 -0.00000 0.00000 -0.00000 -0.00000 2.61238 R48 2.62243 0.00000 0.00000 0.00000 0.00000 2.62243 R49 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60803 -0.00000 0.00000 -0.00000 -0.00000 2.60803 R51 2.04074 0.00000 0.00000 0.00000 0.00000 2.04075 A1 1.56128 -0.00000 0.00000 -0.00000 -0.00000 1.56128 A2 1.86094 -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 0.000039 0.000004 NO Predicted change in Energy=-1.406017D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901147 8.086288 6.690735 2 9 0 -1.728373 11.014377 3.034126 3 9 0 2.309239 9.219950 -0.088453 4 8 0 1.183026 8.321563 4.465792 5 7 0 1.082098 11.276537 4.991514 6 7 0 2.353295 11.065672 5.388074 7 7 0 2.189105 12.999842 4.228910 8 7 0 -0.473190 7.322535 6.508627 9 7 0 3.562754 4.012987 12.045125 10 6 0 2.973040 12.125795 4.907902 11 6 0 1.006460 12.426898 4.299481 12 6 0 0.044184 10.308589 5.234527 13 6 0 0.064050 9.132852 4.228538 14 6 0 -1.251566 8.307415 4.386442 15 6 0 -1.243528 7.077577 3.477986 16 6 0 -1.419507 7.883120 5.814509 17 6 0 -2.169786 7.365903 8.062214 18 6 0 -0.873567 7.026031 7.791394 19 6 0 2.812858 4.525967 11.325764 20 6 0 0.072006 6.389151 8.713280 21 6 0 -0.186720 6.321769 10.085616 22 6 0 0.705732 5.710501 10.944440 23 6 0 1.886738 5.156820 10.440905 24 6 0 2.159049 5.224987 9.072413 25 6 0 1.257271 5.835915 8.221091 26 6 0 0.181201 9.636756 2.802573 27 6 0 1.215633 9.197576 1.983112 28 6 0 1.303586 9.659263 0.682834 29 6 0 0.394442 10.553038 0.148338 30 6 0 -0.638785 11.002662 0.958323 31 6 0 -0.723227 10.538854 2.255419 32 1 0 4.028614 12.277125 5.059666 33 1 0 0.081375 12.794391 3.887263 34 1 0 1.035051 7.887701 5.321172 35 1 0 -2.084294 8.956768 4.115791 36 1 0 -2.728242 7.215782 8.969676 37 1 0 -1.085703 6.764879 10.490644 38 1 0 0.501065 5.664451 12.004130 39 1 0 3.072584 4.797637 8.685237 40 1 0 1.460708 5.884160 7.161729 41 1 0 1.945493 8.504573 2.369604 42 1 0 0.500683 10.889588 -0.871968 43 1 0 -1.373831 11.707986 0.599932 44 1 0 -0.910525 10.826672 5.195702 45 1 0 0.187952 9.910935 6.236566 46 1 0 -0.383975 6.452758 3.711922 47 1 0 -2.151508 6.493592 3.618073 48 1 0 -1.181175 7.376824 2.433268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829067 0.000000 3 F 8.625004 5.410432 0.000000 4 O 4.656844 4.216297 4.776673 0.000000 5 N 5.378780 3.434943 5.616181 3.003072 0.000000 6 N 6.179224 4.712082 5.779358 3.122542 1.348209 7 N 7.490944 4.551506 5.739481 4.791096 2.185591 8 N 2.551755 5.222771 7.406994 2.813234 4.511617 9 N 9.329699 12.578298 13.263012 9.037324 10.424310 10 C 7.348618 5.181657 5.817914 4.227504 2.074583 11 C 6.310972 3.328009 5.588892 4.112494 1.344604 12 C 3.966627 2.912362 5.886402 2.415820 1.439876 13 C 3.993758 2.859988 4.866710 1.402351 2.492777 14 C 2.842495 3.063290 5.791091 2.435926 3.824628 15 C 3.753259 3.991301 5.470960 2.900246 5.032948 16 C 1.733293 4.198892 7.108841 2.963857 4.295419 17 C 1.713126 6.227992 9.483277 5.008881 5.941129 18 C 2.539030 6.266514 8.776988 4.119176 5.452592 19 C 8.173692 11.466190 12.351982 8.007629 9.417455 20 C 3.976255 7.542338 9.512578 4.796846 6.225622 21 C 4.691147 8.609343 10.869266 6.120278 7.218691 22 C 6.062008 9.830006 11.688122 7.001310 8.158415 23 C 6.750511 10.111399 11.294022 6.797999 8.233727 24 C 6.282118 9.224423 9.995186 5.635810 7.377995 25 C 4.969769 7.914237 9.033651 4.504024 6.329393 26 C 5.198329 2.365994 3.613904 2.345141 2.879576 27 C 6.351735 3.615600 2.342618 2.632899 3.659288 28 C 7.499926 4.069113 1.341349 4.014318 4.607533 29 C 7.729729 3.612056 2.345132 4.923592 4.944965 30 C 6.817922 2.344418 3.600646 4.775942 4.393526 31 C 5.516379 1.357507 4.053282 3.665506 3.359999 32 H 8.261058 6.232194 6.229422 4.908821 3.112520 33 H 6.238679 2.677962 5.791919 4.642685 2.127134 34 H 4.172384 4.758486 5.715110 0.970468 3.405157 35 H 2.838189 2.351687 6.086712 3.346844 4.021723 36 H 2.445660 7.117571 10.556638 6.066774 6.843551 37 H 4.413759 8.606446 11.378502 6.623386 7.436051 38 H 6.758144 10.679563 12.733485 8.021961 9.000550 39 H 7.104838 9.676368 9.854806 5.813106 7.718923 40 H 4.908868 7.316179 8.025749 3.645013 5.825024 41 H 6.506692 4.498666 2.585754 2.238046 3.911987 42 H 8.753594 4.499093 2.583111 5.962552 5.904930 43 H 7.248949 2.555797 4.497688 5.740231 5.050121 44 H 3.702351 2.318732 6.393022 3.345339 2.052953 45 H 3.616370 3.891723 6.706950 2.579131 2.052930 46 H 4.228226 4.803663 5.417897 2.552694 5.201497 47 H 3.541171 4.577941 6.408559 3.896053 5.934569 48 H 4.646253 3.727231 4.683928 3.257781 5.184090 6 7 8 9 10 6 N 0.000000 7 N 2.260892 0.000000 8 N 4.822420 6.672086 0.000000 9 N 9.773407 11.989315 7.608860 0.000000 10 C 1.318526 1.356297 6.124552 10.821524 0.000000 11 C 2.202711 1.316015 5.755364 11.718513 2.080451 12 C 2.434902 3.585358 3.287480 9.919637 3.462243 13 C 3.212625 4.412422 2.960521 9.977624 4.228649 14 C 4.648254 5.820816 2.465670 10.013751 5.718325 15 C 5.700042 6.886224 3.136592 10.290186 6.731167 16 C 4.954243 6.458873 1.300604 8.866873 6.173872 17 C 6.426319 8.089216 2.300859 7.743877 7.684720 18 C 5.701516 7.599847 1.376120 6.844970 7.008460 19 C 8.845061 11.070725 6.467126 1.158867 9.948468 20 C 6.175040 8.263952 2.455389 5.378910 7.470340 21 C 7.143052 9.194684 3.725379 4.819616 8.395209 22 C 7.890850 10.021637 4.864663 3.500805 9.095959 23 C 7.788666 10.009660 5.071725 2.586678 8.964419 24 C 6.908378 9.160174 4.231002 3.503762 8.101042 25 C 6.047943 8.253949 2.852554 4.823023 7.313254 26 C 3.666689 4.168508 4.417996 11.335186 4.292096 27 C 4.046952 4.521999 5.181524 11.559976 4.496369 28 C 5.021869 4.951593 6.523581 12.887433 5.169338 29 C 5.617361 5.085149 7.186252 13.940732 5.637037 30 C 5.345952 4.762607 6.661579 13.763199 5.468627 31 C 4.422223 4.293344 5.338259 12.521778 4.818344 32 H 2.093362 2.143891 6.849357 10.830958 1.077111 33 H 3.225295 2.145101 6.092643 12.481337 3.138543 34 H 3.441183 5.353397 2.001063 8.161755 4.678465 35 H 5.075271 5.883976 3.315425 10.918080 6.020532 36 H 7.312424 8.950447 3.339673 7.700189 8.550489 37 H 7.507313 9.423823 4.067260 5.621164 8.739555 38 H 8.739344 10.821806 5.822282 3.478930 9.910403 39 H 7.118773 9.376329 4.866750 3.484937 8.245003 40 H 5.548930 7.730777 2.497084 5.636261 6.806239 41 H 3.979534 4.870709 4.937484 10.789141 4.540050 42 H 6.530797 5.772599 8.255028 14.950425 6.406844 43 H 6.101667 5.247179 7.413233 14.648390 6.134204 44 H 3.278208 3.907052 3.767494 10.646648 4.105195 45 H 2.596549 4.192450 2.685319 8.939487 3.798378 46 H 5.619707 7.053533 2.930193 9.537894 6.699498 47 H 6.658083 7.845083 3.443720 10.479571 7.723106 48 H 5.901776 6.797164 4.136756 11.234236 6.777466 11 12 13 14 15 11 C 0.000000 12 C 2.507492 0.000000 13 C 3.426939 1.547503 0.000000 14 C 4.698551 2.530397 1.561129 0.000000 15 C 5.861104 3.896547 2.548969 1.529006 0.000000 16 C 5.369035 2.891655 2.505609 1.499202 2.477742 17 C 7.061188 4.642939 4.775899 3.903956 4.685748 18 C 6.700546 4.260871 4.244027 3.657667 4.329551 19 C 10.726437 8.843498 8.896627 8.886680 9.195249 20 C 7.537188 5.240657 5.257458 4.914581 5.441770 21 C 8.495625 6.283401 6.501573 6.128399 6.734157 22 C 9.452825 7.360922 7.564892 7.319994 7.836864 23 C 9.557511 7.552623 7.597667 7.512105 7.872110 24 C 8.716470 6.711559 6.566853 6.564448 6.804941 25 C 7.673525 5.513253 5.313573 5.206449 5.503886 26 C 3.272106 2.526763 1.516911 2.515673 3.005900 27 C 3.979678 3.630198 2.524335 3.557450 3.574425 28 C 4.563795 4.767140 3.792832 4.698192 4.578839 29 C 4.595423 5.104092 4.332911 5.070867 5.084126 30 C 3.987306 4.385670 3.832032 4.403618 4.703266 31 C 3.276388 3.084968 2.547517 3.130451 3.707536 32 H 3.119893 4.447628 5.127865 6.640190 7.571822 33 H 1.077384 2.827670 3.677450 4.707320 5.882588 34 H 4.652846 2.617255 1.920181 2.505692 3.040651 35 H 4.650624 2.758515 2.158494 1.090114 2.155236 36 H 7.931863 5.585977 5.826701 4.937436 5.690531 37 H 8.646739 6.439044 6.792879 6.298270 7.021400 38 H 10.263904 8.222183 8.525294 8.251433 8.816783 39 H 9.039322 7.172810 6.907064 7.035372 7.137395 40 H 7.155852 5.029535 4.594373 4.575021 4.723039 41 H 4.471112 3.882941 2.718491 3.785193 3.665335 42 H 5.418766 6.151035 5.412202 6.114644 6.041176 43 H 4.457497 5.044655 4.676066 5.090824 5.453518 44 H 2.653067 1.086915 2.180419 2.667933 4.137288 45 H 3.279074 1.087603 2.157068 2.840149 4.205569 46 H 6.161889 4.167622 2.765958 2.155793 1.088097 47 H 6.755827 4.689157 3.499580 2.165697 1.088619 48 H 5.811346 4.236012 2.803072 2.164681 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.425409 0.000000 18 C 2.222774 1.367128 0.000000 19 C 7.717339 6.598692 5.686108 0.000000 20 C 3.586004 2.530526 1.466151 4.220048 0.000000 21 C 4.711681 3.019424 2.496237 3.709493 1.398137 22 C 5.962642 4.395018 3.763842 2.447143 2.416661 23 C 6.306149 5.195537 4.258303 1.427813 2.792236 24 C 5.521383 4.933845 3.752536 2.448201 2.416609 25 C 4.140993 3.756437 2.478202 3.711443 1.397559 26 C 3.835266 6.192556 5.728591 10.280592 6.745022 27 C 4.832324 7.195246 6.543432 10.566939 7.381753 28 C 6.074867 8.472253 7.887049 11.912204 8.757767 29 C 6.521071 8.908565 8.512575 12.927072 9.528911 30 C 5.824398 8.126207 7.909461 12.702175 9.051467 31 C 4.494981 6.773406 6.558167 11.442460 7.717279 32 H 7.039822 8.459052 7.685552 10.041041 7.979466 33 H 5.485208 7.208774 7.030514 11.452473 8.019827 34 H 2.503648 4.249301 3.238409 7.107530 3.831384 35 H 2.116673 4.255869 4.324773 9.777414 5.690272 36 H 3.480404 1.076056 2.205487 6.594699 2.930947 37 H 4.819557 2.726488 2.720138 4.572629 2.154179 38 H 6.850000 5.056391 4.635802 2.664717 3.396907 39 H 6.159559 5.870825 4.619178 2.667142 3.396641 40 H 3.755860 4.023298 2.673797 4.583905 2.142620 41 H 4.855594 7.116031 6.287208 9.838416 6.944579 42 H 7.578585 9.968319 9.584857 13.950860 10.597862 43 H 6.467109 8.670230 8.595818 13.570307 9.808510 44 H 3.050653 4.666857 4.602592 9.546734 5.747200 45 H 2.621848 3.920345 3.444849 7.860531 4.307031 46 H 2.745748 4.790407 4.148546 8.479556 5.022504 47 H 2.700175 4.528979 4.396957 9.376833 5.560221 48 H 3.427233 5.715112 5.378401 10.156583 6.479546 21 22 23 24 25 21 C 0.000000 22 C 1.381194 0.000000 23 C 2.404696 1.398172 0.000000 24 C 2.780672 2.419160 1.396987 0.000000 25 C 2.407824 2.781466 2.405197 1.382456 0.000000 26 C 8.010445 9.054314 9.017916 7.917479 6.705569 27 C 8.711339 9.629386 9.397465 8.181056 7.086246 28 C 10.088221 11.011390 10.762529 9.527836 8.452542 29 C 10.816233 11.836507 11.716786 10.542347 9.389626 30 C 10.267551 11.381442 11.422412 10.346393 9.112524 31 C 8.909750 10.042610 10.138067 9.111317 7.850430 32 H 8.859768 9.422986 9.178460 8.326467 7.691823 33 H 8.965841 10.018736 10.224581 9.407358 8.281617 34 H 5.161860 6.039022 5.864704 4.735528 3.559317 35 H 6.795795 8.059339 8.379485 7.516665 6.144857 36 H 2.916148 4.237657 5.263258 5.278203 4.283541 37 H 1.081002 2.127648 3.379902 3.861484 3.391662 38 H 2.141451 1.080256 2.149756 3.396617 3.861688 39 H 3.860971 3.396955 2.148863 1.080315 2.142152 40 H 3.384470 3.861224 3.385783 2.138434 1.079798 41 H 8.297458 9.103386 8.738238 7.465181 6.468020 42 H 11.891432 12.903197 12.758013 11.564108 10.430521 43 H 10.972638 12.136855 12.263517 11.238035 9.974266 44 H 6.687997 7.863554 8.214868 7.471950 6.225751 45 H 5.276143 6.330546 6.569928 5.821113 4.656991 46 H 6.378091 7.351715 7.219059 6.058816 4.838056 47 H 6.761585 7.902702 8.040238 7.066830 5.765422 48 H 7.788486 8.875646 8.857921 7.737296 6.466786 26 27 28 29 30 26 C 0.000000 27 C 1.390842 0.000000 28 C 2.398655 1.382612 0.000000 29 C 2.816027 2.424465 1.382412 0.000000 30 C 2.437074 2.783414 2.377692 1.387731 0.000000 31 C 1.389658 2.373258 2.711950 2.385199 1.380110 32 H 5.183493 5.182824 5.782356 6.348293 6.342703 33 H 3.340236 4.224856 4.646633 4.370497 3.508221 34 H 3.183017 3.590407 4.972396 5.854282 5.615973 35 H 2.705438 3.936473 4.874056 4.942964 4.030481 36 H 7.235962 8.264002 9.534044 9.935011 9.104288 37 H 8.304165 9.142880 10.501395 11.113248 10.441440 38 H 10.027471 10.649619 12.032220 12.824565 12.320942 39 H 8.147571 8.229594 9.529073 10.638409 10.582145 40 H 5.892483 6.152793 7.500145 8.492526 8.311990 41 H 2.140567 1.078112 2.142557 3.396468 3.861432 42 H 3.895370 3.394929 2.139103 1.079619 2.158967 43 H 3.399962 3.862728 3.372343 2.159775 1.079916 44 H 2.887011 4.182730 5.160534 5.220508 4.249729 45 H 3.444928 4.433607 5.670266 6.125476 5.453000 46 H 3.359194 3.616843 4.722808 5.487929 5.324365 47 H 3.998257 4.617604 5.529446 5.916082 5.449249 48 H 2.664535 3.043430 3.800997 4.218034 3.951753 31 32 33 34 35 31 C 0.000000 32 H 5.784927 0.000000 33 H 2.897887 4.150035 0.000000 34 H 4.418031 5.319478 5.200115 0.000000 35 H 2.795798 7.020207 4.412448 3.510863 0.000000 36 H 7.755266 9.303788 8.052686 5.284452 5.196721 37 H 9.066047 9.275593 9.017856 5.699278 6.814713 38 H 10.967957 10.217468 10.811832 7.063279 8.930248 39 H 9.418722 8.366690 9.793670 5.001697 8.048081 40 H 7.106872 7.202972 7.770198 2.753727 5.593362 41 H 3.357589 5.080155 4.917394 3.149792 4.415068 42 H 3.376613 7.039591 5.143382 6.903033 5.941013 43 H 2.128565 7.028482 3.755589 6.533559 4.520533 44 H 2.960268 5.149506 2.562771 3.526834 2.457739 45 H 4.132077 4.662042 3.720874 2.376762 3.251341 46 H 4.351169 7.430384 6.361101 2.581159 3.053565 47 H 4.501218 8.586114 6.690165 3.872757 2.513858 48 H 3.199966 7.619240 5.749623 3.675954 2.478453 36 37 38 39 40 36 H 0.000000 37 H 2.283548 0.000000 38 H 4.694994 2.453450 0.000000 39 H 6.291098 4.941749 4.287088 0.000000 40 H 4.752809 4.282704 4.941461 2.469768 0.000000 41 H 8.189367 8.841152 10.147746 7.409381 5.483250 42 H 10.990031 12.191751 13.895897 11.621821 9.514003 43 H 9.595152 11.060900 13.042059 11.528039 9.220018 44 H 5.530416 6.675722 8.660012 8.024417 5.823782 45 H 4.820573 5.442154 7.169063 6.361046 4.323280 46 H 5.807045 6.822090 8.376482 6.278622 3.953142 47 H 5.430823 6.960012 8.834567 7.472855 5.096765 48 H 6.718928 8.081145 9.867298 7.989605 5.618357 41 42 43 44 45 41 H 0.000000 42 H 4.275929 0.000000 43 H 4.940800 2.519933 0.000000 44 H 4.640669 6.229935 4.702390 0.000000 45 H 4.474393 7.182396 6.118840 1.768791 0.000000 46 H 3.382038 6.440507 6.187222 4.648654 4.319712 47 H 4.731610 6.820511 6.074855 4.775410 4.899777 48 H 3.324443 5.108105 4.707143 4.427838 4.770880 46 47 48 46 H 0.000000 47 H 1.770494 0.000000 48 H 1.767592 1.767883 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393425 0.0703518 0.0656439 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.7056606704 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.6658381187 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65150.chk" B after Tr= 0.000020 0.000013 -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= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 1101 590. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 2417 2148. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54787844 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 -0.000000327 0.000000536 -0.000000597 2 9 0.000000974 0.000001059 0.000000252 3 9 0.000000954 0.000000782 0.000000498 4 8 0.000000075 0.000000043 0.000000093 5 7 0.000000895 -0.000000271 0.000000795 6 7 0.000000470 -0.000000388 0.000000860 7 7 0.000001367 -0.000000118 0.000001363 8 7 -0.000000459 -0.000000014 -0.000000413 9 7 -0.000002083 -0.000002340 -0.000000506 10 6 0.000000967 -0.000000564 0.000001137 11 6 0.000001170 0.000000116 0.000000954 12 6 0.000000521 0.000000266 0.000000376 13 6 0.000000367 0.000000138 0.000000104 14 6 0.000000056 0.000000690 -0.000000275 15 6 -0.000000081 0.000000819 -0.000000595 16 6 -0.000000148 0.000000329 -0.000000390 17 6 -0.000000768 0.000000021 -0.000000606 18 6 -0.000000639 -0.000000198 -0.000000614 19 6 -0.000002101 -0.000001683 -0.000000735 20 6 -0.000000985 -0.000000698 -0.000000506 21 6 -0.000001272 -0.000000935 -0.000000521 22 6 -0.000001432 -0.000001412 -0.000000592 23 6 -0.000001440 -0.000001637 -0.000000475 24 6 -0.000001337 -0.000001275 -0.000000289 25 6 -0.000001051 -0.000000816 -0.000000491 26 6 0.000000637 0.000000679 0.000000250 27 6 0.000000687 0.000000576 0.000000273 28 6 0.000001125 0.000000783 0.000000335 29 6 0.000001260 0.000001196 0.000000488 30 6 0.000001283 0.000001278 0.000000392 31 6 0.000001002 0.000000978 0.000000305 32 1 0.000000960 -0.000000827 0.000001392 33 1 0.000001241 0.000000414 0.000000912 34 1 -0.000000130 -0.000000136 -0.000000049 35 1 0.000000326 0.000000901 -0.000000272 36 1 -0.000000872 -0.000000024 -0.000000767 37 1 -0.000001198 -0.000000819 -0.000000611 38 1 -0.000001723 -0.000001525 -0.000000638 39 1 -0.000001429 -0.000001363 -0.000000436 40 1 -0.000000902 -0.000000645 -0.000000399 41 1 0.000000459 0.000000286 0.000000240 42 1 0.000001542 0.000001388 0.000000549 43 1 0.000001529 0.000001517 0.000000457 44 1 0.000000585 0.000000370 0.000000339 45 1 0.000000208 -0.000000149 0.000000295 46 1 -0.000000234 0.000000573 -0.000000567 47 1 -0.000000203 0.000001037 -0.000000832 48 1 0.000000154 0.000001063 -0.000000483 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002340 RMS 0.000000861 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000332 RMS 0.000000049 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= 2.59D-11 DEPred=-1.41D-11 R=-1.84D+00 Trust test=-1.84D+00 RLast= 1.16D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 ITU= -1 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00173 0.00196 0.00310 0.00371 0.00691 Eigenvalues --- 0.00860 0.01142 0.01376 0.01700 0.01776 Eigenvalues --- 0.01839 0.01878 0.01945 0.02113 0.02127 Eigenvalues --- 0.02183 0.02194 0.02222 0.02231 0.02237 Eigenvalues --- 0.02247 0.02257 0.02267 0.02281 0.02296 Eigenvalues --- 0.02310 0.02319 0.02320 0.02335 0.02404 Eigenvalues --- 0.02503 0.02589 0.02658 0.03770 0.04565 Eigenvalues --- 0.04861 0.05001 0.05392 0.05463 0.05590 Eigenvalues --- 0.05706 0.06019 0.06601 0.06758 0.07133 Eigenvalues --- 0.07617 0.08081 0.08322 0.09526 0.12798 Eigenvalues --- 0.15292 0.15551 0.15887 0.15922 0.15996 Eigenvalues --- 0.16001 0.16001 0.16003 0.16006 0.16021 Eigenvalues --- 0.16031 0.16130 0.16233 0.16700 0.17182 Eigenvalues --- 0.19021 0.19625 0.20968 0.22059 0.22245 Eigenvalues --- 0.22712 0.23006 0.23139 0.23777 0.24111 Eigenvalues --- 0.24488 0.24647 0.24897 0.25001 0.25008 Eigenvalues --- 0.25607 0.25786 0.26023 0.26425 0.27438 Eigenvalues --- 0.29720 0.29863 0.30634 0.30965 0.32535 Eigenvalues --- 0.33769 0.34294 0.34803 0.34988 0.35047 Eigenvalues --- 0.35136 0.35329 0.35526 0.35894 0.35955 Eigenvalues --- 0.35992 0.36022 0.36034 0.36084 0.36179 Eigenvalues --- 0.36504 0.36575 0.36637 0.37341 0.38356 Eigenvalues --- 0.39233 0.41306 0.41933 0.42929 0.43212 Eigenvalues --- 0.43499 0.44250 0.46140 0.46472 0.47200 Eigenvalues --- 0.47266 0.47540 0.48007 0.48353 0.48635 Eigenvalues --- 0.48856 0.50051 0.51082 0.52332 0.52822 Eigenvalues --- 0.53079 0.53695 0.54955 0.56202 0.60955 Eigenvalues --- 0.64658 0.68365 1.29424 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 200 199 198 197 196 195 194 193 192 191 RFO step: Lambda=-5.58316502D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.35918 0.64082 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002588 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27545 0.00000 -0.00000 0.00000 0.00000 3.27545 R2 3.23734 0.00000 -0.00000 0.00000 -0.00000 3.23734 R3 2.56532 0.00000 0.00000 -0.00000 0.00000 2.56532 R4 2.53478 -0.00000 -0.00000 0.00000 -0.00000 2.53478 R5 2.65006 -0.00000 -0.00000 0.00000 -0.00000 2.65006 R6 1.83392 -0.00000 0.00000 -0.00000 -0.00000 1.83392 R7 2.54775 -0.00000 -0.00000 0.00000 -0.00000 2.54774 R8 2.54093 0.00000 0.00000 -0.00000 0.00000 2.54093 R9 2.72097 -0.00000 -0.00000 0.00000 -0.00000 2.72097 R10 2.49165 -0.00000 0.00000 -0.00000 0.00000 2.49165 R11 2.56303 -0.00000 0.00000 -0.00000 0.00000 2.56303 R12 2.48691 0.00000 -0.00000 0.00000 -0.00000 2.48691 R13 2.45779 -0.00000 -0.00000 -0.00000 -0.00000 2.45779 R14 2.60049 0.00000 0.00000 -0.00000 0.00000 2.60049 R15 2.18994 0.00000 0.00000 -0.00000 0.00000 2.18994 R16 2.03545 -0.00000 -0.00000 0.00000 -0.00000 2.03545 R17 2.03596 0.00000 0.00000 0.00000 0.00000 2.03596 R18 2.92436 0.00000 0.00000 -0.00000 0.00000 2.92436 R19 2.05397 0.00000 -0.00000 0.00000 -0.00000 2.05397 R20 2.05527 0.00000 -0.00000 -0.00000 -0.00000 2.05527 R21 2.95011 -0.00000 -0.00000 0.00000 -0.00000 2.95011 R22 2.86655 0.00000 0.00000 -0.00000 0.00000 2.86655 R23 2.88940 0.00000 0.00000 -0.00000 0.00000 2.88940 R24 2.83308 -0.00000 0.00000 0.00000 0.00000 2.83308 R25 2.06002 -0.00000 -0.00000 0.00000 0.00000 2.06002 R26 2.05621 0.00000 0.00000 -0.00000 0.00000 2.05621 R27 2.05719 -0.00000 -0.00000 0.00000 -0.00000 2.05719 R28 2.05700 -0.00000 -0.00000 0.00000 -0.00000 2.05700 R29 2.58350 0.00000 0.00000 -0.00000 0.00000 2.58350 R30 2.03345 0.00000 -0.00000 0.00000 -0.00000 2.03345 R31 2.77062 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00048 D98 -3.13370 -0.00000 0.00000 -0.00000 0.00000 -3.13370 D99 3.13956 0.00000 0.00000 0.00000 0.00000 3.13957 D100 0.00539 -0.00000 0.00000 -0.00000 0.00000 0.00539 D101 3.13400 -0.00000 -0.00000 -0.00000 -0.00000 3.13400 D102 -0.01415 0.00000 0.00000 -0.00000 0.00000 -0.01415 D103 -0.00351 -0.00000 0.00000 -0.00000 0.00000 -0.00351 D104 3.13152 0.00000 0.00000 -0.00000 0.00000 3.13152 D105 0.03077 0.00000 -0.00000 0.00000 -0.00000 0.03077 D106 -3.13430 0.00000 0.00000 0.00000 0.00000 -3.13430 D107 -3.11498 -0.00000 -0.00000 0.00000 -0.00000 -3.11498 D108 0.00313 -0.00000 -0.00000 0.00000 -0.00000 0.00313 D109 -3.14026 0.00000 0.00000 0.00000 0.00000 -3.14026 D110 -0.00066 0.00000 -0.00000 0.00000 -0.00000 -0.00066 D111 0.00795 -0.00000 -0.00000 0.00000 -0.00000 0.00795 D112 -3.13564 -0.00000 -0.00000 0.00000 -0.00000 -3.13564 D113 -3.13826 -0.00000 -0.00000 -0.00000 -0.00000 -3.13826 D114 -0.00363 -0.00000 -0.00000 0.00000 -0.00000 -0.00363 D115 0.00533 0.00000 0.00000 -0.00000 0.00000 0.00534 D116 3.13996 0.00000 0.00000 -0.00000 0.00000 3.13996 D117 -0.00564 -0.00000 -0.00000 0.00000 -0.00000 -0.00564 D118 3.13151 -0.00000 0.00000 0.00000 0.00000 3.13151 D119 -3.14016 -0.00000 -0.00000 -0.00000 -0.00000 -3.14016 D120 -0.00302 -0.00000 0.00000 -0.00000 0.00000 -0.00302 D121 3.11986 0.00000 0.00000 -0.00000 0.00000 3.11986 D122 0.00151 0.00000 0.00000 -0.00000 0.00000 0.00151 D123 -0.01739 0.00000 0.00000 -0.00000 0.00000 -0.01739 D124 -3.13574 0.00000 -0.00000 0.00000 -0.00000 -3.13574 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000163 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-2.644417D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901155 8.086276 6.690733 2 9 0 -1.728367 11.014387 3.034131 3 9 0 2.309226 9.219936 -0.088459 4 8 0 1.183021 8.321556 4.465789 5 7 0 1.082110 11.276530 4.991511 6 7 0 2.353307 11.065658 5.388069 7 7 0 2.189125 12.999830 4.228908 8 7 0 -0.473192 7.322542 6.508631 9 7 0 3.562765 4.013009 12.045128 10 6 0 2.973057 12.125778 4.907896 11 6 0 1.006477 12.426892 4.299480 12 6 0 0.044191 10.308588 5.234527 13 6 0 0.064048 9.132851 4.228537 14 6 0 -1.251571 8.307421 4.386445 15 6 0 -1.243544 7.077585 3.477986 16 6 0 -1.419511 7.883123 5.814511 17 6 0 -2.169794 7.365890 8.062211 18 6 0 -0.873572 7.026028 7.791395 19 6 0 2.812866 4.525985 11.325768 20 6 0 0.072004 6.389153 8.713281 21 6 0 -0.186743 6.321730 10.085612 22 6 0 0.705712 5.710468 10.944436 23 6 0 1.886742 5.156832 10.440908 24 6 0 2.159073 5.225039 9.072422 25 6 0 1.257292 5.835961 8.221099 26 6 0 0.181199 9.636755 2.802572 27 6 0 1.215625 9.197569 1.983109 28 6 0 1.303578 9.659255 0.682830 29 6 0 0.394438 10.553036 0.148337 30 6 0 -0.638784 11.002666 0.958325 31 6 0 -0.723226 10.538858 2.255421 32 1 0 4.028632 12.277102 5.059657 33 1 0 0.081393 12.794391 3.887265 34 1 0 1.035046 7.887697 5.321171 35 1 0 -2.084296 8.956779 4.115798 36 1 0 -2.728253 7.215764 8.969671 37 1 0 -1.085746 6.764803 10.490636 38 1 0 0.501029 5.664387 12.004122 39 1 0 3.072627 4.797724 8.685251 40 1 0 1.460746 5.884235 7.161742 41 1 0 1.945482 8.504561 2.369599 42 1 0 0.500678 10.889585 -0.871969 43 1 0 -1.373827 11.707993 0.599936 44 1 0 -0.910514 10.826677 5.195704 45 1 0 0.187959 9.910933 6.236566 46 1 0 -0.383991 6.452763 3.711914 47 1 0 -2.151524 6.493602 3.618078 48 1 0 -1.181198 7.376834 2.433268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829078 0.000000 3 F 8.625004 5.410432 0.000000 4 O 4.656847 4.216297 4.776672 0.000000 5 N 5.378798 3.434943 5.616181 3.003071 0.000000 6 N 6.179241 4.712081 5.779359 3.122541 1.348209 7 N 7.490964 4.551507 5.739484 4.791096 2.185591 8 N 2.551755 5.222770 7.406994 2.813233 4.511611 9 N 9.329701 12.578292 13.263008 9.037320 10.424293 10 C 7.348636 5.181657 5.817916 4.227504 2.074583 11 C 6.310992 3.328010 5.588894 4.112495 1.344604 12 C 3.966644 2.912362 5.886402 2.415820 1.439876 13 C 3.993764 2.859989 4.866710 1.402351 2.492777 14 C 2.842494 3.063291 5.791090 2.435926 3.824628 15 C 3.753248 3.991300 5.470958 2.900248 5.032948 16 C 1.733293 4.198895 7.108840 2.963857 4.295421 17 C 1.713126 6.228000 9.483277 5.008885 5.941143 18 C 2.539031 6.266517 8.776989 4.119177 5.452596 19 C 8.173693 11.466184 12.351980 8.007625 9.417440 20 C 3.976255 7.542338 9.512577 4.796846 6.225620 21 C 4.691147 8.609356 10.869277 6.120292 7.218718 22 C 6.062009 9.830016 11.688131 7.001320 8.158433 23 C 6.750513 10.111395 11.294020 6.797996 8.233715 24 C 6.282120 9.224407 9.995173 5.635793 7.377955 25 C 4.969771 7.914221 9.033638 4.504005 6.329354 26 C 5.198334 2.365994 3.613904 2.345140 2.879576 27 C 6.351737 3.615600 2.342618 2.632899 3.659288 28 C 7.499929 4.069114 1.341349 4.014318 4.607533 29 C 7.729733 3.612056 2.345132 4.923592 4.944965 30 C 6.817928 2.344418 3.600646 4.775942 4.393526 31 C 5.516387 1.357507 4.053282 3.665506 3.359998 32 H 8.261076 6.232194 6.229424 4.908821 3.112520 33 H 6.238699 2.677962 5.791922 4.642685 2.127133 34 H 4.172387 4.758486 5.715111 0.970468 3.405154 35 H 2.838190 2.351688 6.086713 3.346844 4.021722 36 H 2.445659 7.117580 10.556639 6.066778 6.843569 37 H 4.413759 8.606473 11.378522 6.623411 7.436104 38 H 6.758144 10.679580 12.733500 8.021978 9.000584 39 H 7.104840 9.676342 9.854782 5.813077 7.718860 40 H 4.908871 7.316151 8.025723 3.644973 5.824955 41 H 6.506693 4.498666 2.585754 2.238045 3.911988 42 H 8.753597 4.499093 2.583111 5.962552 5.904930 43 H 7.248957 2.555797 4.497688 5.740231 5.050121 44 H 3.702372 2.318731 6.393022 3.345340 2.052953 45 H 3.616388 3.891722 6.706951 2.579131 2.052930 46 H 4.228220 4.803660 5.417887 2.552693 5.201495 47 H 3.541153 4.577942 6.408558 3.896053 5.934569 48 H 4.646242 3.727227 4.683929 3.257786 5.184091 6 7 8 9 10 6 N 0.000000 7 N 2.260892 0.000000 8 N 4.822414 6.672081 0.000000 9 N 9.773386 11.989292 7.608861 0.000000 10 C 1.318526 1.356297 6.124546 10.821500 0.000000 11 C 2.202711 1.316015 5.755359 11.718494 2.080451 12 C 2.434902 3.585358 3.287476 9.919625 3.462243 13 C 3.212625 4.412423 2.960519 9.977619 4.228649 14 C 4.648254 5.820817 2.465671 10.013752 5.718325 15 C 5.700042 6.886224 3.136599 10.290197 6.731168 16 C 4.954244 6.458876 1.300604 8.866873 6.173874 17 C 6.426334 8.089232 2.300858 7.743879 7.684735 18 C 5.701520 7.599850 1.376120 6.844970 7.008464 19 C 8.845043 11.070705 6.467126 1.158867 9.948446 20 C 6.175037 8.263949 2.455389 5.378910 7.470337 21 C 7.143082 9.194713 3.725382 4.819616 8.395240 22 C 7.890871 10.021658 4.864665 3.500805 9.095981 23 C 7.788651 10.009645 5.071725 2.586678 8.964402 24 C 6.908329 9.160126 4.231000 3.503762 8.100990 25 C 6.047896 8.253904 2.852551 4.823023 7.313205 26 C 3.666689 4.168510 4.417995 11.335182 4.292097 27 C 4.046952 4.522002 5.181523 11.559972 4.496371 28 C 5.021869 4.951596 6.523580 12.887429 5.169340 29 C 5.617361 5.085151 7.186252 13.940728 5.637038 30 C 5.345952 4.762609 6.661578 13.763194 5.468627 31 C 4.422223 4.293346 5.338258 12.521773 4.818344 32 H 2.093362 2.143891 6.849351 10.830931 1.077111 33 H 3.225294 2.145101 6.092639 12.481320 3.138543 34 H 3.441180 5.353395 2.001061 8.161751 4.678462 35 H 5.075270 5.883977 3.315424 10.918079 6.020531 36 H 7.312442 8.950467 3.339673 7.700193 8.550508 37 H 7.507372 9.423883 4.067267 5.621163 8.739618 38 H 8.739383 10.821846 5.822285 3.478930 9.910445 39 H 7.118696 9.376253 4.866746 3.484937 8.244920 40 H 5.548848 7.730701 2.497078 5.636261 6.806156 41 H 3.979535 4.870712 4.937483 10.789138 4.540052 42 H 6.530797 5.772602 8.255027 14.950421 6.406846 43 H 6.101667 5.247181 7.413232 14.648384 6.134204 44 H 3.278208 3.907051 3.767491 10.646638 4.105195 45 H 2.596549 4.192450 2.685313 8.939475 3.798378 46 H 5.619705 7.053530 2.930204 9.537910 6.699495 47 H 6.658083 7.845085 3.443724 10.479581 7.723106 48 H 5.901779 6.797167 4.136762 11.234250 6.777469 11 12 13 14 15 11 C 0.000000 12 C 2.507492 0.000000 13 C 3.426939 1.547503 0.000000 14 C 4.698551 2.530397 1.561129 0.000000 15 C 5.861104 3.896547 2.548969 1.529006 0.000000 16 C 5.369038 2.891658 2.505610 1.499202 2.477742 17 C 7.061203 4.642952 4.775904 3.903956 4.685742 18 C 6.700551 4.260875 4.244029 3.657668 4.329553 19 C 10.726420 8.843488 8.896622 8.886681 9.195260 20 C 7.537186 5.240656 5.257458 4.914582 5.441775 21 C 8.495652 6.283422 6.501586 6.128404 6.734156 22 C 9.452843 7.360936 7.564901 7.319998 7.836867 23 C 9.557499 7.552615 7.597663 7.512107 7.872120 24 C 8.716429 6.711530 6.566836 6.564446 6.804957 25 C 7.673486 5.513223 5.313555 5.206446 5.503902 26 C 3.272107 2.526763 1.516911 2.515673 3.005899 27 C 3.979680 3.630198 2.524335 3.557449 3.574423 28 C 4.563797 4.767141 3.792832 4.698191 4.578837 29 C 4.595424 5.104092 4.332911 5.070867 5.084123 30 C 3.987308 4.385669 3.832032 4.403618 4.703263 31 C 3.276389 3.084967 2.547518 3.130451 3.707534 32 H 3.119893 4.447628 5.127865 6.640190 7.571823 33 H 1.077384 2.827669 3.677451 4.707321 5.882588 34 H 4.652844 2.617253 1.920180 2.505693 3.040655 35 H 4.650624 2.758514 2.158494 1.090114 2.155236 36 H 7.931881 5.585992 5.826707 4.937435 5.690524 37 H 8.646795 6.439088 6.792905 6.298279 7.021395 38 H 10.263940 8.222209 8.525310 8.251438 8.816782 39 H 9.039257 7.172764 6.907038 7.035368 7.137416 40 H 7.155785 5.029481 4.594339 4.575015 4.723063 41 H 4.471114 3.882941 2.718491 3.785192 3.665333 42 H 5.418767 6.151035 5.412202 6.114644 6.041173 43 H 4.457498 5.044655 4.676066 5.090824 5.453516 44 H 2.653066 1.086915 2.180420 2.667933 4.137288 45 H 3.279073 1.087603 2.157068 2.840148 4.205571 46 H 6.161887 4.167622 2.765955 2.155793 1.088097 47 H 6.755828 4.689157 3.499580 2.165697 1.088619 48 H 5.811347 4.236013 2.803074 2.164681 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.425409 0.000000 18 C 2.222775 1.367128 0.000000 19 C 7.717340 6.598694 5.686109 0.000000 20 C 3.586005 2.530527 1.466151 4.220048 0.000000 21 C 4.711684 3.019422 2.496238 3.709493 1.398137 22 C 5.962644 4.395017 3.763842 2.447143 2.416661 23 C 6.306149 5.195539 4.258304 1.427813 2.792237 24 C 5.521382 4.933848 3.752537 2.448201 2.416609 25 C 4.140992 3.756441 2.478203 3.711443 1.397559 26 C 3.835267 6.192560 5.728593 10.280588 6.745022 27 C 4.832324 7.195248 6.543433 10.566936 7.381753 28 C 6.074867 8.472255 7.887049 11.912201 8.757767 29 C 6.521072 8.908569 8.512577 12.927068 9.528911 30 C 5.824399 8.126212 7.909463 12.702171 9.051467 31 C 4.494982 6.773412 6.558169 11.442455 7.717279 32 H 7.039823 8.459067 7.685555 10.041017 7.979462 33 H 5.485211 7.208789 7.030518 11.452458 8.019825 34 H 2.503649 4.249305 3.238410 7.107527 3.831383 35 H 2.116673 4.255869 4.324773 9.777413 5.690271 36 H 3.480403 1.076056 2.205488 6.594702 2.930949 37 H 4.819562 2.726483 2.720140 4.572628 2.154179 38 H 6.850003 5.056389 4.635803 2.664716 3.396908 39 H 6.159556 5.870829 4.619178 2.667142 3.396641 40 H 3.755857 4.023303 2.673798 4.583905 2.142620 41 H 4.855593 7.116031 6.287208 9.838413 6.944578 42 H 7.578586 9.968321 9.584858 13.950857 10.597862 43 H 6.467111 8.670236 8.595821 13.570303 9.808510 44 H 3.050657 4.666872 4.602597 9.546725 5.747200 45 H 2.621851 3.920361 3.444853 7.860520 4.307029 46 H 2.745751 4.790405 4.148552 8.479571 5.022514 47 H 2.700172 4.528966 4.396955 9.376842 5.560223 48 H 3.427233 5.715107 5.378403 10.156596 6.479552 21 22 23 24 25 21 C 0.000000 22 C 1.381194 0.000000 23 C 2.404696 1.398172 0.000000 24 C 2.780672 2.419160 1.396986 0.000000 25 C 2.407823 2.781465 2.405197 1.382456 0.000000 26 C 8.010458 9.054324 9.017913 7.917464 6.705553 27 C 8.711351 9.629395 9.397463 8.181041 7.086231 28 C 10.088232 11.011399 10.762527 9.527822 8.452528 29 C 10.816245 11.836516 11.716783 10.542333 9.389612 30 C 10.267563 11.381451 11.422409 10.346378 9.112510 31 C 8.909763 10.042619 10.138064 9.111302 7.850415 32 H 8.859800 9.423009 9.178442 8.326411 7.691771 33 H 8.965865 10.018752 10.224570 9.407321 8.281582 34 H 5.161872 6.039031 5.864702 4.735512 3.559298 35 H 6.795798 8.059341 8.379485 7.516661 6.144853 36 H 2.916144 4.237656 5.263261 5.278210 4.283548 37 H 1.081002 2.127647 3.379901 3.861484 3.391662 38 H 2.141451 1.080256 2.149756 3.396616 3.861687 39 H 3.860971 3.396955 2.148863 1.080315 2.142152 40 H 3.384470 3.861223 3.385782 2.138434 1.079798 41 H 8.297469 9.103395 8.738236 7.465167 6.468005 42 H 11.891443 12.903206 12.758010 11.564094 10.430507 43 H 10.972650 12.136865 12.263514 11.238021 9.974251 44 H 6.688018 7.863568 8.214862 7.471924 6.225725 45 H 5.276167 6.330562 6.569919 5.821080 4.656957 46 H 6.378095 7.351722 7.219074 6.058838 4.838079 47 H 6.761575 7.902697 8.040246 7.066850 5.765442 48 H 7.788488 8.875651 8.857933 7.737312 6.466801 26 27 28 29 30 26 C 0.000000 27 C 1.390843 0.000000 28 C 2.398656 1.382612 0.000000 29 C 2.816027 2.424465 1.382412 0.000000 30 C 2.437074 2.783414 2.377692 1.387731 0.000000 31 C 1.389658 2.373258 2.711950 2.385199 1.380110 32 H 5.183494 5.182825 5.782358 6.348295 6.342703 33 H 3.340237 4.224858 4.646635 4.370499 3.508223 34 H 3.183016 3.590407 4.972396 5.854282 5.615973 35 H 2.705438 3.936474 4.874057 4.942965 4.030483 36 H 7.235966 8.264004 9.534046 9.935015 9.104294 37 H 8.304190 9.142903 10.501418 11.113271 10.441465 38 H 10.027488 10.649634 12.032236 12.824581 12.320958 39 H 8.147545 8.229568 9.529048 10.638384 10.582120 40 H 5.892453 6.152763 7.500118 8.492500 8.311963 41 H 2.140567 1.078112 2.142557 3.396468 3.861432 42 H 3.895370 3.394929 2.139103 1.079619 2.158967 43 H 3.399962 3.862728 3.372343 2.159775 1.079916 44 H 2.887011 4.182730 5.160534 5.220507 4.249728 45 H 3.444928 4.433608 5.670267 6.125476 5.453000 46 H 3.359188 3.616835 4.722799 5.487920 5.324358 47 H 3.998257 4.617603 5.529446 5.916083 5.449250 48 H 2.664536 3.043432 3.800998 4.218032 3.951749 31 32 33 34 35 31 C 0.000000 32 H 5.784927 0.000000 33 H 2.897888 4.150035 0.000000 34 H 4.418031 5.319475 5.200114 0.000000 35 H 2.795799 7.020207 4.412448 3.510863 0.000000 36 H 7.755272 9.303808 8.052703 5.284455 5.196720 37 H 9.066073 9.275658 9.017907 5.699300 6.814721 38 H 10.967973 10.217513 10.811864 7.063294 8.930252 39 H 9.418696 8.366598 9.793612 5.001671 8.048074 40 H 7.106844 7.202884 7.770139 2.753685 5.593356 41 H 3.357589 5.080157 4.917396 3.149792 4.415068 42 H 3.376613 7.039592 5.143384 6.903033 5.941014 43 H 2.128565 7.028482 3.755591 6.533559 4.520535 44 H 2.960267 5.149506 2.562770 3.526832 2.457738 45 H 4.132077 4.662042 3.720873 2.376760 3.251340 46 H 4.351164 7.430381 6.361098 2.581164 3.053565 47 H 4.501219 8.586114 6.690166 3.872758 2.513859 48 H 3.199963 7.619243 5.749623 3.675963 2.478451 36 37 38 39 40 36 H 0.000000 37 H 2.283534 0.000000 38 H 4.694989 2.453449 0.000000 39 H 6.291106 4.941749 4.287088 0.000000 40 H 4.752819 4.282704 4.941461 2.469767 0.000000 41 H 8.189368 8.841173 10.147761 7.409356 5.483220 42 H 10.990033 12.191774 13.895914 11.621796 9.513977 43 H 9.595158 11.060925 13.042075 11.528014 9.219993 44 H 5.530433 6.675764 8.660037 8.024377 5.823737 45 H 4.820590 5.442203 7.169091 6.360997 4.323220 46 H 5.807043 6.822089 8.376485 6.278649 3.953174 47 H 5.430808 6.959991 8.834555 7.472884 5.096801 48 H 6.718920 8.081143 9.867300 7.989626 5.618379 41 42 43 44 45 41 H 0.000000 42 H 4.275929 0.000000 43 H 4.940800 2.519933 0.000000 44 H 4.640669 6.229934 4.702389 0.000000 45 H 4.474394 7.182397 6.118840 1.768791 0.000000 46 H 3.382030 6.440498 6.187215 4.648653 4.319714 47 H 4.731609 6.820511 6.074857 4.775411 4.899777 48 H 3.324447 5.108103 4.707138 4.427836 4.770882 46 47 48 46 H 0.000000 47 H 1.770494 0.000000 48 H 1.767593 1.767883 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393422 0.0703519 0.0656439 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.7055837624 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.6657612139 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65150.chk" B after Tr= -0.000013 -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= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3470 23. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2407 1647. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54787844 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 -0.000000222 0.000000509 -0.000000603 2 9 0.000000988 0.000001050 0.000000247 3 9 0.000001041 0.000000752 0.000000432 4 8 0.000000105 0.000000016 0.000000049 5 7 0.000000617 0.000000067 0.000000640 6 7 0.000000777 -0.000000576 0.000000969 7 7 0.000001103 -0.000000225 0.000001271 8 7 -0.000000399 -0.000000083 -0.000000341 9 7 -0.000002055 -0.000002321 -0.000000477 10 6 0.000001018 -0.000000500 0.000001199 11 6 0.000001185 0.000000151 0.000000951 12 6 0.000000415 0.000000039 0.000000345 13 6 0.000000326 0.000000441 0.000000084 14 6 0.000000140 0.000000637 -0.000000280 15 6 -0.000000072 0.000000831 -0.000000576 16 6 -0.000000387 0.000000440 -0.000000534 17 6 -0.000000575 0.000000022 -0.000000671 18 6 -0.000000797 -0.000000267 -0.000000323 19 6 -0.000001896 -0.000001920 -0.000000553 20 6 -0.000001059 -0.000000629 -0.000000595 21 6 -0.000001210 -0.000000912 -0.000000586 22 6 -0.000001525 -0.000001312 -0.000000561 23 6 -0.000001633 -0.000001476 -0.000000555 24 6 -0.000001379 -0.000001269 -0.000000513 25 6 -0.000001069 -0.000000884 -0.000000397 26 6 0.000000690 0.000000637 0.000000190 27 6 0.000000659 0.000000584 0.000000300 28 6 0.000000945 0.000000865 0.000000435 29 6 0.000001312 0.000001173 0.000000471 30 6 0.000001291 0.000001243 0.000000437 31 6 0.000001015 0.000000956 0.000000292 32 1 0.000001007 -0.000000827 0.000001414 33 1 0.000001378 0.000000382 0.000000967 34 1 -0.000000134 -0.000000162 -0.000000004 35 1 0.000000319 0.000000887 -0.000000259 36 1 -0.000000839 -0.000000037 -0.000000766 37 1 -0.000001190 -0.000000759 -0.000000607 38 1 -0.000001681 -0.000001502 -0.000000630 39 1 -0.000001420 -0.000001418 -0.000000420 40 1 -0.000000911 -0.000000675 -0.000000454 41 1 0.000000466 0.000000300 0.000000239 42 1 0.000001541 0.000001386 0.000000560 43 1 0.000001519 0.000001516 0.000000460 44 1 0.000000646 0.000000355 0.000000332 45 1 0.000000233 -0.000000132 0.000000304 46 1 -0.000000241 0.000000563 -0.000000574 47 1 -0.000000223 0.000001034 -0.000000831 48 1 0.000000180 0.000001052 -0.000000476 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002321 RMS 0.000000860 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 0.000000035 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= -8.19D-11 DEPred=-2.64D-11 R= 3.10D+00 Trust test= 3.10D+00 RLast= 7.45D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 ITU= 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00173 0.00196 0.00310 0.00371 0.00691 Eigenvalues --- 0.00860 0.01142 0.01376 0.01700 0.01776 Eigenvalues --- 0.01839 0.01878 0.01945 0.02113 0.02127 Eigenvalues --- 0.02183 0.02194 0.02222 0.02231 0.02237 Eigenvalues --- 0.02247 0.02257 0.02267 0.02281 0.02296 Eigenvalues --- 0.02310 0.02319 0.02320 0.02335 0.02404 Eigenvalues --- 0.02503 0.02589 0.02658 0.03770 0.04565 Eigenvalues --- 0.04861 0.05001 0.05392 0.05463 0.05590 Eigenvalues --- 0.05706 0.06019 0.06601 0.06758 0.07133 Eigenvalues --- 0.07617 0.08081 0.08322 0.09526 0.12798 Eigenvalues --- 0.15292 0.15551 0.15887 0.15922 0.15996 Eigenvalues --- 0.16001 0.16001 0.16003 0.16006 0.16021 Eigenvalues --- 0.16031 0.16130 0.16233 0.16700 0.17182 Eigenvalues --- 0.19021 0.19625 0.20968 0.22059 0.22245 Eigenvalues --- 0.22712 0.23006 0.23139 0.23777 0.24111 Eigenvalues --- 0.24488 0.24647 0.24897 0.25001 0.25008 Eigenvalues --- 0.25607 0.25786 0.26023 0.26425 0.27438 Eigenvalues --- 0.29720 0.29863 0.30634 0.30965 0.32535 Eigenvalues --- 0.33769 0.34294 0.34803 0.34988 0.35047 Eigenvalues --- 0.35136 0.35329 0.35526 0.35894 0.35955 Eigenvalues --- 0.35992 0.36022 0.36034 0.36084 0.36179 Eigenvalues --- 0.36504 0.36575 0.36637 0.37341 0.38356 Eigenvalues --- 0.39233 0.41306 0.41933 0.42929 0.43212 Eigenvalues --- 0.43499 0.44250 0.46140 0.46472 0.47200 Eigenvalues --- 0.47266 0.47540 0.48007 0.48353 0.48635 Eigenvalues --- 0.48856 0.50051 0.51082 0.52332 0.52822 Eigenvalues --- 0.53079 0.53695 0.54955 0.56202 0.60955 Eigenvalues --- 0.64658 0.68365 1.29424 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 201 200 199 198 197 196 195 194 193 192 RFO step: Lambda=-2.42620282D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.61263 0.38737 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001037 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27545 -0.00000 -0.00000 -0.00000 -0.00000 3.27545 R2 3.23734 0.00000 0.00000 0.00000 0.00000 3.23734 R3 2.56532 -0.00000 -0.00000 0.00000 -0.00000 2.56532 R4 2.53478 0.00000 0.00000 -0.00000 0.00000 2.53478 R5 2.65006 0.00000 0.00000 -0.00000 -0.00000 2.65006 R6 1.83392 0.00000 0.00000 0.00000 0.00000 1.83392 R7 2.54774 0.00000 0.00000 0.00000 0.00000 2.54775 R8 2.54093 -0.00000 -0.00000 0.00000 -0.00000 2.54093 R9 2.72097 0.00000 0.00000 0.00000 0.00000 2.72097 R10 2.49165 0.00000 -0.00000 0.00000 0.00000 2.49165 R11 2.56303 0.00000 -0.00000 0.00000 0.00000 2.56303 R12 2.48691 -0.00000 0.00000 -0.00000 -0.00000 2.48691 R13 2.45779 0.00000 0.00000 0.00000 0.00000 2.45779 R14 2.60049 0.00000 -0.00000 0.00000 -0.00000 2.60049 R15 2.18994 0.00000 -0.00000 0.00000 0.00000 2.18994 R16 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R17 2.03596 -0.00000 -0.00000 -0.00000 -0.00000 2.03596 R18 2.92436 -0.00000 -0.00000 0.00000 -0.00000 2.92436 R19 2.05397 -0.00000 0.00000 -0.00000 -0.00000 2.05397 R20 2.05527 0.00000 0.00000 0.00000 0.00000 2.05527 R21 2.95011 0.00000 0.00000 -0.00000 0.00000 2.95011 R22 2.86655 -0.00000 -0.00000 -0.00000 -0.00000 2.86655 R23 2.88940 0.00000 -0.00000 0.00000 -0.00000 2.88940 R24 2.83308 -0.00000 -0.00000 -0.00000 -0.00000 2.83308 R25 2.06002 -0.00000 -0.00000 -0.00000 -0.00000 2.06002 R26 2.05621 0.00000 -0.00000 0.00000 0.00000 2.05621 R27 2.05719 -0.00000 0.00000 -0.00000 -0.00000 2.05719 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58350 -0.00000 -0.00000 -0.00000 -0.00000 2.58350 R30 2.03345 -0.00000 0.00000 -0.00000 0.00000 2.03345 R31 2.77062 -0.00000 -0.00000 -0.00000 -0.00000 2.77062 R32 2.69818 0.00000 0.00000 -0.00000 -0.00000 2.69817 R33 2.64210 -0.00000 -0.00000 0.00000 -0.00000 2.64210 R34 2.64100 0.00000 -0.00000 0.00000 -0.00000 2.64100 R35 2.61008 -0.00000 0.00000 -0.00000 0.00000 2.61008 R36 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 R37 2.64216 -0.00000 -0.00000 -0.00000 -0.00000 2.64216 R38 2.04139 -0.00000 0.00000 -0.00000 -0.00000 2.04139 R39 2.63992 0.00000 0.00000 -0.00000 -0.00000 2.63992 R40 2.61246 -0.00000 -0.00000 -0.00000 -0.00000 2.61246 R41 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R42 2.04052 0.00000 0.00000 0.00000 0.00000 2.04052 R43 2.62831 -0.00000 -0.00000 -0.00000 -0.00000 2.62831 R44 2.62607 -0.00000 0.00000 -0.00000 -0.00000 2.62607 R45 2.61276 -0.00000 0.00000 -0.00000 0.00000 2.61276 R46 2.03734 0.00000 -0.00000 0.00000 0.00000 2.03734 R47 2.61238 -0.00000 -0.00000 0.00000 -0.00000 2.61238 R48 2.62243 -0.00000 0.00000 -0.00000 0.00000 2.62243 R49 2.04018 -0.00000 -0.00000 0.00000 -0.00000 2.04018 R50 2.60803 -0.00000 -0.00000 -0.00000 -0.00000 2.60803 R51 2.04075 -0.00000 0.00000 -0.00000 0.00000 2.04075 A1 1.56128 0.00000 0.00000 0.00000 0.00000 1.56128 A2 1.86094 0.00000 0.00000 0.00000 0.00000 1.86094 A3 1.91584 0.00000 0.00000 0.00000 0.00000 1.91584 A4 2.12337 0.00000 -0.00000 0.00000 0.00000 2.12337 A5 2.24138 -0.00000 0.00000 -0.00000 -0.00000 2.24138 A6 1.78269 -0.00000 -0.00000 -0.00000 -0.00000 1.78269 A7 1.78443 0.00000 0.00000 0.00000 0.00000 1.78443 A8 1.95915 0.00000 -0.00000 0.00000 -0.00000 1.95915 A9 2.01394 -0.00000 0.00000 -0.00000 -0.00000 2.01394 A10 2.12032 -0.00000 -0.00000 -0.00000 -0.00000 2.12032 A11 2.14890 0.00000 0.00000 0.00000 0.00000 2.14890 A12 1.92785 0.00000 -0.00000 0.00000 0.00000 1.92785 A13 2.13772 -0.00000 0.00000 -0.00000 0.00000 2.13772 A14 2.21756 -0.00000 -0.00000 0.00000 -0.00000 2.21756 A15 1.97336 0.00000 0.00000 0.00000 0.00000 1.97336 A16 1.88252 -0.00000 -0.00000 -0.00000 -0.00000 1.88252 A17 1.88178 -0.00000 -0.00000 0.00000 0.00000 1.88178 A18 1.92858 -0.00000 -0.00000 -0.00000 -0.00000 1.92858 A19 1.89594 -0.00000 -0.00000 0.00000 -0.00000 1.89594 A20 1.90001 0.00000 0.00000 -0.00000 -0.00000 1.90001 A21 1.91750 0.00000 -0.00000 0.00000 0.00000 1.91750 A22 1.92777 0.00000 -0.00000 0.00000 -0.00000 1.92777 A23 1.86460 -0.00000 0.00000 0.00000 0.00000 1.86460 A24 1.90197 -0.00000 -0.00000 -0.00000 -0.00000 1.90196 A25 1.93874 0.00000 0.00000 -0.00000 0.00000 1.93874 A26 1.91326 0.00000 0.00000 -0.00000 -0.00000 1.91326 A27 1.93988 0.00000 -0.00000 0.00000 0.00000 1.93988 A28 1.91813 -0.00000 -0.00000 -0.00000 -0.00000 1.91813 A29 1.87935 -0.00000 0.00000 0.00000 0.00000 1.87935 A30 1.91655 0.00000 0.00000 0.00000 0.00000 1.91655 A31 1.91307 -0.00000 0.00000 -0.00000 0.00000 1.91307 A32 1.89601 0.00000 0.00000 -0.00000 0.00000 1.89601 A33 1.91589 0.00000 0.00000 -0.00000 0.00000 1.91589 A34 1.92905 -0.00000 -0.00000 -0.00000 -0.00000 1.92905 A35 1.92775 0.00000 0.00000 -0.00000 0.00000 1.92775 A36 1.89987 -0.00000 -0.00000 0.00000 -0.00000 1.89987 A37 1.89542 -0.00000 -0.00000 0.00000 -0.00000 1.89542 A38 1.89522 0.00000 0.00000 0.00000 0.00000 1.89522 A39 1.98525 -0.00000 0.00000 -0.00000 -0.00000 1.98525 A40 2.14614 0.00000 0.00000 0.00000 0.00000 2.14614 A41 2.15178 0.00000 -0.00000 -0.00000 -0.00000 2.15178 A42 1.92914 0.00000 -0.00000 0.00000 -0.00000 1.92914 A43 2.10859 -0.00000 0.00000 -0.00000 0.00000 2.10859 A44 2.24521 -0.00000 -0.00000 0.00000 -0.00000 2.24521 A45 1.98990 -0.00000 0.00000 -0.00000 0.00000 1.98990 A46 2.08527 -0.00000 0.00000 -0.00000 0.00000 2.08527 A47 2.20796 0.00000 -0.00000 0.00000 -0.00000 2.20796 A48 2.11620 -0.00000 -0.00000 0.00000 -0.00000 2.11620 A49 2.09149 0.00000 -0.00000 0.00000 -0.00000 2.09149 A50 2.07549 -0.00000 0.00000 -0.00000 0.00000 2.07549 A51 2.10841 0.00000 -0.00000 -0.00000 -0.00000 2.10841 A52 2.09659 -0.00000 -0.00000 0.00000 -0.00000 2.09659 A53 2.07806 0.00000 0.00000 -0.00000 0.00000 2.07806 A54 2.09106 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000065 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-7.262455D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901151 8.086282 6.690733 2 9 0 -1.728368 11.014383 3.034130 3 9 0 2.309231 9.219942 -0.088457 4 8 0 1.183024 8.321558 4.465790 5 7 0 1.082105 11.276533 4.991512 6 7 0 2.353303 11.065664 5.388068 7 7 0 2.189115 12.999836 4.228908 8 7 0 -0.473191 7.322539 6.508630 9 7 0 3.562760 4.012999 12.045127 10 6 0 2.973050 12.125786 4.907896 11 6 0 1.006468 12.426895 4.299481 12 6 0 0.044189 10.308588 5.234527 13 6 0 0.064049 9.132851 4.228538 14 6 0 -1.251569 8.307419 4.386444 15 6 0 -1.243537 7.077581 3.477986 16 6 0 -1.419509 7.883122 5.814510 17 6 0 -2.169791 7.365895 8.062213 18 6 0 -0.873570 7.026030 7.791395 19 6 0 2.812863 4.525978 11.325767 20 6 0 0.072005 6.389152 8.713281 21 6 0 -0.186734 6.321745 10.085614 22 6 0 0.705720 5.710481 10.944438 23 6 0 1.886740 5.156827 10.440907 24 6 0 2.159063 5.225018 9.072419 25 6 0 1.257284 5.835943 8.221096 26 6 0 0.181200 9.636755 2.802573 27 6 0 1.215629 9.197572 1.983110 28 6 0 1.303581 9.659258 0.682832 29 6 0 0.394440 10.553037 0.148337 30 6 0 -0.638784 11.002664 0.958325 31 6 0 -0.723226 10.538856 2.255420 32 1 0 4.028624 12.277113 5.059657 33 1 0 0.081383 12.794392 3.887267 34 1 0 1.035048 7.887698 5.321171 35 1 0 -2.084295 8.956775 4.115795 36 1 0 -2.728248 7.215772 8.969673 37 1 0 -1.085729 6.764833 10.490639 38 1 0 0.501043 5.664412 12.004125 39 1 0 3.072610 4.797689 8.685246 40 1 0 1.460731 5.884206 7.161737 41 1 0 1.945486 8.504565 2.369601 42 1 0 0.500680 10.889586 -0.871969 43 1 0 -1.373828 11.707991 0.599935 44 1 0 -0.910518 10.826674 5.195704 45 1 0 0.187958 9.910933 6.236566 46 1 0 -0.383984 6.452761 3.711917 47 1 0 -2.151518 6.493598 3.618076 48 1 0 -1.181189 7.376830 2.433268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829073 0.000000 3 F 8.625004 5.410432 0.000000 4 O 4.656846 4.216297 4.776672 0.000000 5 N 5.378791 3.434942 5.616181 3.003072 0.000000 6 N 6.179235 4.712080 5.779357 3.122542 1.348209 7 N 7.490955 4.551504 5.739484 4.791098 2.185591 8 N 2.551755 5.222770 7.406994 2.813233 4.511614 9 N 9.329700 12.578294 13.263010 9.037321 10.424301 10 C 7.348629 5.181655 5.817914 4.227505 2.074583 11 C 6.310983 3.328008 5.588895 4.112496 1.344604 12 C 3.966637 2.912362 5.886402 2.415820 1.439876 13 C 3.993761 2.859988 4.866710 1.402351 2.492777 14 C 2.842495 3.063290 5.791091 2.435926 3.824628 15 C 3.753253 3.991300 5.470959 2.900247 5.032948 16 C 1.733293 4.198894 7.108841 2.963857 4.295421 17 C 1.713126 6.227996 9.483277 5.008883 5.941138 18 C 2.539030 6.266515 8.776989 4.119177 5.452595 19 C 8.173693 11.466186 12.351981 8.007627 9.417447 20 C 3.976255 7.542338 9.512578 4.796846 6.225621 21 C 4.691147 8.609350 10.869273 6.120287 7.218708 22 C 6.062009 9.830012 11.688128 7.001316 8.158427 23 C 6.750512 10.111396 11.294021 6.797998 8.233720 24 C 6.282119 9.224413 9.995179 5.635800 7.377972 25 C 4.969770 7.914227 9.033644 4.504012 6.329370 26 C 5.198332 2.365994 3.613904 2.345141 2.879575 27 C 6.351736 3.615600 2.342618 2.632899 3.659288 28 C 7.499928 4.069113 1.341349 4.014318 4.607532 29 C 7.729731 3.612056 2.345132 4.923592 4.944964 30 C 6.817925 2.344418 3.600646 4.775942 4.393525 31 C 5.516383 1.357507 4.053282 3.665506 3.359997 32 H 8.261069 6.232191 6.229421 4.908822 3.112520 33 H 6.238689 2.677961 5.791924 4.642687 2.127133 34 H 4.172386 4.758486 5.715111 0.970468 3.405156 35 H 2.838190 2.351688 6.086712 3.346844 4.021722 36 H 2.445659 7.117575 10.556639 6.066777 6.843562 37 H 4.413759 8.606462 11.378515 6.623401 7.436084 38 H 6.758144 10.679573 12.733495 8.021972 9.000571 39 H 7.104839 9.676352 9.854792 5.813089 7.718886 40 H 4.908870 7.316161 8.025734 3.644988 5.824983 41 H 6.506692 4.498666 2.585754 2.238046 3.911988 42 H 8.753595 4.499093 2.583111 5.962552 5.904929 43 H 7.248953 2.555797 4.497688 5.740231 5.050120 44 H 3.702362 2.318732 6.393022 3.345339 2.052953 45 H 3.616382 3.891722 6.706950 2.579131 2.052930 46 H 4.228223 4.803661 5.417891 2.552693 5.201496 47 H 3.541160 4.577942 6.408559 3.896053 5.934569 48 H 4.646246 3.727229 4.683929 3.257784 5.184090 6 7 8 9 10 6 N 0.000000 7 N 2.260892 0.000000 8 N 4.822418 6.672084 0.000000 9 N 9.773397 11.989304 7.608860 0.000000 10 C 1.318526 1.356297 6.124550 10.821513 0.000000 11 C 2.202711 1.316014 5.755361 11.718502 2.080451 12 C 2.434902 3.585358 3.287477 9.919629 3.462243 13 C 3.212625 4.412423 2.960520 9.977621 4.228649 14 C 4.648254 5.820816 2.465671 10.013752 5.718325 15 C 5.700042 6.886224 3.136596 10.290192 6.731168 16 C 4.954244 6.458875 1.300605 8.866873 6.173874 17 C 6.426329 8.089225 2.300858 7.743878 7.684730 18 C 5.701520 7.599849 1.376120 6.844970 7.008464 19 C 8.845052 11.070715 6.467126 1.158867 9.948458 20 C 6.175040 8.263951 2.455389 5.378910 7.470340 21 C 7.143073 9.194703 3.725381 4.819616 8.395230 22 C 7.890865 10.021652 4.864664 3.500805 9.095975 23 C 7.788660 10.009653 5.071725 2.586678 8.964412 24 C 6.908351 9.160147 4.231001 3.503762 8.101014 25 C 6.047916 8.253923 2.852552 4.823023 7.313226 26 C 3.666688 4.168509 4.417995 11.335183 4.292095 27 C 4.046951 4.522002 5.181523 11.559974 4.496369 28 C 5.021867 4.951595 6.523580 12.887431 5.169338 29 C 5.617358 5.085149 7.186252 13.940730 5.637035 30 C 5.345950 4.762606 6.661578 13.763196 5.468624 31 C 4.422221 4.293344 5.338259 12.521774 4.818342 32 H 2.093362 2.143891 6.849355 10.830946 1.077111 33 H 3.225294 2.145101 6.092640 12.481327 3.138543 34 H 3.441183 5.353397 2.001062 8.161752 4.678465 35 H 5.075270 5.883975 3.315424 10.918079 6.020531 36 H 7.312436 8.950458 3.339673 7.700192 8.550501 37 H 7.507351 9.423860 4.067264 5.621163 8.739596 38 H 8.739371 10.821832 5.822284 3.478930 9.910431 39 H 7.118728 9.376285 4.866747 3.484937 8.244955 40 H 5.548882 7.730732 2.497080 5.636261 6.806191 41 H 3.979534 4.870713 4.937484 10.789140 4.540051 42 H 6.530794 5.772600 8.255028 14.950423 6.406842 43 H 6.101665 5.247177 7.413232 14.648386 6.134201 44 H 3.278208 3.907051 3.767491 10.646641 4.105195 45 H 2.596550 4.192450 2.685316 8.939479 3.798378 46 H 5.619706 7.053532 2.930200 9.537904 6.699497 47 H 6.658083 7.845084 3.443722 10.479576 7.723106 48 H 5.901777 6.797166 4.136760 11.234244 6.777467 11 12 13 14 15 11 C 0.000000 12 C 2.507492 0.000000 13 C 3.426940 1.547503 0.000000 14 C 4.698551 2.530397 1.561129 0.000000 15 C 5.861104 3.896547 2.548969 1.529006 0.000000 16 C 5.369037 2.891657 2.505609 1.499202 2.477742 17 C 7.061196 4.642946 4.775902 3.903956 4.685745 18 C 6.700549 4.260873 4.244028 3.657667 4.329553 19 C 10.726427 8.843491 8.896624 8.886681 9.195255 20 C 7.537187 5.240656 5.257458 4.914581 5.441773 21 C 8.495641 6.283414 6.501581 6.128402 6.734156 22 C 9.452837 7.360930 7.564897 7.319996 7.836866 23 C 9.557504 7.552618 7.597665 7.512106 7.872116 24 C 8.716446 6.711541 6.566843 6.564447 6.804951 25 C 7.673502 5.513234 5.313562 5.206447 5.503896 26 C 3.272107 2.526763 1.516911 2.515673 3.005899 27 C 3.979680 3.630198 2.524335 3.557449 3.574424 28 C 4.563797 4.767140 3.792832 4.698192 4.578838 29 C 4.595424 5.104092 4.332911 5.070867 5.084124 30 C 3.987307 4.385669 3.832032 4.403618 4.703264 31 C 3.276388 3.084967 2.547517 3.130451 3.707535 32 H 3.119893 4.447628 5.127865 6.640190 7.571823 33 H 1.077384 2.827669 3.677451 4.707320 5.882588 34 H 4.652846 2.617254 1.920180 2.505693 3.040653 35 H 4.650623 2.758514 2.158494 1.090113 2.155236 36 H 7.931873 5.585986 5.826704 4.937435 5.690527 37 H 8.646773 6.439071 6.792895 6.298276 7.021397 38 H 10.263926 8.222199 8.525303 8.251436 8.816783 39 H 9.039284 7.172782 6.907048 7.035369 7.137408 40 H 7.155812 5.029502 4.594353 4.575017 4.723054 41 H 4.471115 3.882941 2.718491 3.785193 3.665334 42 H 5.418767 6.151035 5.412202 6.114644 6.041174 43 H 4.457497 5.044655 4.676066 5.090824 5.453517 44 H 2.653066 1.086915 2.180419 2.667933 4.137288 45 H 3.279073 1.087603 2.157068 2.840149 4.205570 46 H 6.161889 4.167622 2.765956 2.155793 1.088097 47 H 6.755828 4.689157 3.499580 2.165697 1.088619 48 H 5.811347 4.236013 2.803073 2.164681 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.425409 0.000000 18 C 2.222775 1.367128 0.000000 19 C 7.717340 6.598693 5.686108 0.000000 20 C 3.586005 2.530527 1.466151 4.220048 0.000000 21 C 4.711683 3.019423 2.496238 3.709493 1.398137 22 C 5.962644 4.395018 3.763842 2.447143 2.416661 23 C 6.306149 5.195538 4.258304 1.427813 2.792236 24 C 5.521382 4.933847 3.752536 2.448201 2.416609 25 C 4.140992 3.756439 2.478202 3.711443 1.397559 26 C 3.835266 6.192558 5.728592 10.280590 6.745022 27 C 4.832324 7.195247 6.543433 10.566938 7.381754 28 C 6.074867 8.472254 7.887049 11.912202 8.757767 29 C 6.521071 8.908567 8.512576 12.927070 9.528911 30 C 5.824398 8.126210 7.909462 12.702172 9.051467 31 C 4.494982 6.773409 6.558168 11.442457 7.717279 32 H 7.039824 8.459063 7.685556 10.041031 7.979467 33 H 5.485209 7.208781 7.030516 11.452464 8.019825 34 H 2.503649 4.249303 3.238410 7.107528 3.831384 35 H 2.116673 4.255869 4.324773 9.777413 5.690271 36 H 3.480403 1.076056 2.205488 6.594701 2.930948 37 H 4.819560 2.726485 2.720139 4.572628 2.154179 38 H 6.850002 5.056389 4.635802 2.664716 3.396908 39 H 6.159557 5.870827 4.619178 2.667142 3.396641 40 H 3.755858 4.023301 2.673797 4.583905 2.142620 41 H 4.855593 7.116031 6.287209 9.838415 6.944579 42 H 7.578585 9.968320 9.584858 13.950858 10.597862 43 H 6.467110 8.670233 8.595820 13.570304 9.808510 44 H 3.050654 4.666865 4.602594 9.546727 5.747199 45 H 2.621850 3.920355 3.444852 7.860524 4.307030 46 H 2.745750 4.790406 4.148550 8.479565 5.022510 47 H 2.700173 4.528972 4.396956 9.376838 5.560222 48 H 3.427233 5.715109 5.378402 10.156591 6.479549 21 22 23 24 25 21 C 0.000000 22 C 1.381194 0.000000 23 C 2.404696 1.398172 0.000000 24 C 2.780672 2.419160 1.396986 0.000000 25 C 2.407824 2.781465 2.405197 1.382456 0.000000 26 C 8.010453 9.054320 9.017914 7.917470 6.705560 27 C 8.711347 9.629392 9.397464 8.181047 7.086237 28 C 10.088228 11.011396 10.762528 9.527828 8.452533 29 C 10.816240 11.836512 11.716784 10.542339 9.389617 30 C 10.267558 11.381447 11.422410 10.346384 9.112515 31 C 8.909758 10.042615 10.138065 9.111308 7.850421 32 H 8.859791 9.423004 9.178453 8.326437 7.691794 33 H 8.965855 10.018745 10.224574 9.407336 8.281596 34 H 5.161867 6.039028 5.864703 4.735518 3.559306 35 H 6.795797 8.059340 8.379485 7.516662 6.144855 36 H 2.916145 4.237657 5.263260 5.278207 4.283545 37 H 1.081002 2.127647 3.379901 3.861484 3.391662 38 H 2.141451 1.080256 2.149756 3.396616 3.861687 39 H 3.860971 3.396955 2.148863 1.080315 2.142152 40 H 3.384470 3.861223 3.385782 2.138434 1.079798 41 H 8.297465 9.103392 8.738237 7.465173 6.468011 42 H 11.891439 12.903202 12.758011 11.564100 10.430513 43 H 10.972645 12.136861 12.263515 11.238026 9.974257 44 H 6.688009 7.863561 8.214863 7.471933 6.225734 45 H 5.276157 6.330556 6.569922 5.821092 4.656970 46 H 6.378094 7.351720 7.219068 6.058830 4.838070 47 H 6.761579 7.902699 8.040243 7.066842 5.765434 48 H 7.788488 8.875649 8.857928 7.737306 6.466795 26 27 28 29 30 26 C 0.000000 27 C 1.390842 0.000000 28 C 2.398655 1.382612 0.000000 29 C 2.816027 2.424465 1.382412 0.000000 30 C 2.437074 2.783414 2.377692 1.387731 0.000000 31 C 1.389658 2.373258 2.711950 2.385199 1.380110 32 H 5.183492 5.182823 5.782354 6.348291 6.342700 33 H 3.340238 4.224860 4.646637 4.370500 3.508223 34 H 3.183017 3.590407 4.972397 5.854282 5.615973 35 H 2.705438 3.936473 4.874056 4.942964 4.030482 36 H 7.235964 8.264004 9.534045 9.935013 9.104291 37 H 8.304181 9.142894 10.501409 11.113262 10.441455 38 H 10.027481 10.649629 12.032230 12.824575 12.320952 39 H 8.147555 8.229578 9.529058 10.638394 10.582130 40 H 5.892465 6.152775 7.500129 8.492511 8.311974 41 H 2.140567 1.078112 2.142557 3.396468 3.861432 42 H 3.895370 3.394929 2.139103 1.079619 2.158967 43 H 3.399962 3.862728 3.372343 2.159775 1.079916 44 H 2.887011 4.182730 5.160534 5.220508 4.249729 45 H 3.444928 4.433607 5.670266 6.125476 5.453000 46 H 3.359190 3.616838 4.722802 5.487924 5.324361 47 H 3.998257 4.617604 5.529447 5.916083 5.449250 48 H 2.664536 3.043432 3.800998 4.218033 3.951751 31 32 33 34 35 31 C 0.000000 32 H 5.784925 0.000000 33 H 2.897888 4.150035 0.000000 34 H 4.418031 5.319478 5.200115 0.000000 35 H 2.795798 7.020207 4.412447 3.510863 0.000000 36 H 7.755269 9.303802 8.052694 5.284454 5.196720 37 H 9.066063 9.275636 9.017885 5.699292 6.814718 38 H 10.967967 10.217499 10.811851 7.063288 8.930251 39 H 9.418706 8.366638 9.793635 5.001681 8.048077 40 H 7.106855 7.202921 7.770162 2.753701 5.593358 41 H 3.357589 5.080155 4.917398 3.149792 4.415068 42 H 3.376613 7.039588 5.143385 6.903033 5.941014 43 H 2.128565 7.028479 3.755590 6.533559 4.520534 44 H 2.960268 5.149506 2.562770 3.526833 2.457738 45 H 4.132077 4.662043 3.720873 2.376760 3.251341 46 H 4.351166 7.430383 6.361100 2.581162 3.053565 47 H 4.501219 8.586114 6.690166 3.872757 2.513859 48 H 3.199964 7.619242 5.749624 3.675959 2.478452 36 37 38 39 40 36 H 0.000000 37 H 2.283539 0.000000 38 H 4.694991 2.453449 0.000000 39 H 6.291103 4.941749 4.287088 0.000000 40 H 4.752815 4.282704 4.941461 2.469767 0.000000 41 H 8.189368 8.841165 10.147756 7.409366 5.483233 42 H 10.990032 12.191765 13.895907 11.621806 9.513988 43 H 9.595155 11.060915 13.042068 11.528024 9.220003 44 H 5.530425 6.675746 8.660026 8.024392 5.823753 45 H 4.820584 5.442184 7.169080 6.361015 4.323243 46 H 5.807044 6.822089 8.376484 6.278638 3.953162 47 H 5.430814 6.959999 8.834560 7.472872 5.096786 48 H 6.718923 8.081144 9.867299 7.989618 5.618371 41 42 43 44 45 41 H 0.000000 42 H 4.275929 0.000000 43 H 4.940800 2.519933 0.000000 44 H 4.640669 6.229935 4.702390 0.000000 45 H 4.474393 7.182396 6.118840 1.768791 0.000000 46 H 3.382033 6.440502 6.187218 4.648653 4.319713 47 H 4.731609 6.820511 6.074856 4.775410 4.899777 48 H 3.324446 5.108104 4.707141 4.427837 4.770882 46 47 48 46 H 0.000000 47 H 1.770494 0.000000 48 H 1.767593 1.767883 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393424 0.0703519 0.0656439 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.7056404545 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.6658179038 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65150.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= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 2237 2106. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 1270 227. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54787844 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 -0.000000347 0.000000534 -0.000000598 2 9 0.000000968 0.000001064 0.000000261 3 9 0.000001004 0.000000762 0.000000458 4 8 0.000000096 0.000000011 0.000000078 5 7 0.000000753 -0.000000073 0.000000729 6 7 0.000000653 -0.000000476 0.000000878 7 7 0.000001262 -0.000000149 0.000001261 8 7 -0.000000478 -0.000000041 -0.000000323 9 7 -0.000002125 -0.000002269 -0.000000546 10 6 0.000000975 -0.000000581 0.000001239 11 6 0.000001141 0.000000098 0.000000981 12 6 0.000000465 0.000000115 0.000000371 13 6 0.000000347 0.000000361 0.000000111 14 6 0.000000121 0.000000632 -0.000000293 15 6 -0.000000047 0.000000823 -0.000000569 16 6 -0.000000172 0.000000335 -0.000000371 17 6 -0.000000611 0.000000006 -0.000000639 18 6 -0.000000688 -0.000000228 -0.000000571 19 6 -0.000001691 -0.000002058 -0.000000351 20 6 -0.000001041 -0.000000653 -0.000000554 21 6 -0.000001251 -0.000000907 -0.000000636 22 6 -0.000001659 -0.000001270 -0.000000534 23 6 -0.000001638 -0.000001467 -0.000000580 24 6 -0.000001348 -0.000001237 -0.000000628 25 6 -0.000001132 -0.000000818 -0.000000465 26 6 0.000000690 0.000000620 0.000000237 27 6 0.000000694 0.000000563 0.000000278 28 6 0.000000998 0.000000840 0.000000400 29 6 0.000001305 0.000001177 0.000000471 30 6 0.000001296 0.000001259 0.000000397 31 6 0.000000987 0.000000985 0.000000286 32 1 0.000000998 -0.000000818 0.000001403 33 1 0.000001294 0.000000418 0.000000924 34 1 -0.000000138 -0.000000138 -0.000000040 35 1 0.000000299 0.000000909 -0.000000272 36 1 -0.000000867 -0.000000033 -0.000000754 37 1 -0.000001195 -0.000000800 -0.000000605 38 1 -0.000001692 -0.000001537 -0.000000588 39 1 -0.000001371 -0.000001408 -0.000000418 40 1 -0.000000900 -0.000000656 -0.000000401 41 1 0.000000459 0.000000299 0.000000238 42 1 0.000001539 0.000001386 0.000000561 43 1 0.000001520 0.000001520 0.000000461 44 1 0.000000615 0.000000367 0.000000333 45 1 0.000000222 -0.000000135 0.000000275 46 1 -0.000000254 0.000000578 -0.000000575 47 1 -0.000000231 0.000001027 -0.000000830 48 1 0.000000172 0.000001060 -0.000000490 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002269 RMS 0.000000860 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000255 RMS 0.000000028 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= 6.59D-11 DEPred=-7.26D-12 R=-9.08D+00 Trust test=-9.08D+00 RLast= 2.91D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 ITU= 0 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00173 0.00196 0.00310 0.00371 0.00691 Eigenvalues --- 0.00860 0.01142 0.01376 0.01700 0.01776 Eigenvalues --- 0.01839 0.01878 0.01945 0.02113 0.02127 Eigenvalues --- 0.02183 0.02194 0.02222 0.02231 0.02237 Eigenvalues --- 0.02247 0.02257 0.02267 0.02281 0.02296 Eigenvalues --- 0.02310 0.02319 0.02320 0.02335 0.02404 Eigenvalues --- 0.02503 0.02589 0.02658 0.03770 0.04565 Eigenvalues --- 0.04861 0.05001 0.05392 0.05463 0.05590 Eigenvalues --- 0.05706 0.06019 0.06601 0.06758 0.07133 Eigenvalues --- 0.07617 0.08081 0.08322 0.09526 0.12798 Eigenvalues --- 0.15292 0.15551 0.15887 0.15922 0.15996 Eigenvalues --- 0.16001 0.16001 0.16003 0.16006 0.16021 Eigenvalues --- 0.16031 0.16130 0.16233 0.16700 0.17182 Eigenvalues --- 0.19021 0.19625 0.20968 0.22059 0.22245 Eigenvalues --- 0.22712 0.23006 0.23139 0.23777 0.24111 Eigenvalues --- 0.24488 0.24647 0.24897 0.25001 0.25008 Eigenvalues --- 0.25607 0.25786 0.26023 0.26425 0.27438 Eigenvalues --- 0.29720 0.29863 0.30634 0.30965 0.32535 Eigenvalues --- 0.33769 0.34294 0.34803 0.34988 0.35047 Eigenvalues --- 0.35136 0.35329 0.35526 0.35894 0.35955 Eigenvalues --- 0.35992 0.36022 0.36034 0.36084 0.36179 Eigenvalues --- 0.36504 0.36575 0.36637 0.37341 0.38356 Eigenvalues --- 0.39233 0.41306 0.41933 0.42929 0.43212 Eigenvalues --- 0.43499 0.44250 0.46140 0.46472 0.47200 Eigenvalues --- 0.47266 0.47540 0.48007 0.48353 0.48635 Eigenvalues --- 0.48856 0.50051 0.51082 0.52332 0.52822 Eigenvalues --- 0.53079 0.53695 0.54955 0.56202 0.60955 Eigenvalues --- 0.64658 0.68365 1.29424 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 202 201 200 199 198 197 196 195 194 193 RFO step: Lambda=-1.14205976D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72891030D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002798 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27545 0.00000 0.00000 0.00000 0.00000 3.27545 R2 3.23734 0.00000 0.00000 -0.00000 -0.00000 3.23734 R3 2.56532 0.00000 0.00000 0.00000 0.00000 2.56532 R4 2.53478 -0.00000 0.00000 -0.00000 -0.00000 2.53478 R5 2.65006 -0.00000 0.00000 -0.00000 -0.00000 2.65006 R6 1.83392 -0.00000 0.00000 -0.00000 -0.00000 1.83392 R7 2.54775 0.00000 0.00000 -0.00000 -0.00000 2.54774 R8 2.54093 0.00000 0.00000 0.00000 0.00000 2.54093 R9 2.72097 0.00000 0.00000 0.00000 0.00000 2.72097 R10 2.49165 -0.00000 0.00000 0.00000 0.00000 2.49165 R11 2.56303 0.00000 0.00000 0.00000 0.00000 2.56303 R12 2.48691 -0.00000 0.00000 -0.00000 -0.00000 2.48691 R13 2.45779 -0.00000 0.00000 -0.00000 -0.00000 2.45779 R14 2.60049 -0.00000 0.00000 0.00000 0.00000 2.60049 R15 2.18994 -0.00000 0.00000 0.00000 0.00000 2.18994 R16 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R17 2.03596 -0.00000 0.00000 -0.00000 -0.00000 2.03596 R18 2.92436 -0.00000 0.00000 0.00000 0.00000 2.92436 R19 2.05397 -0.00000 0.00000 -0.00000 -0.00000 2.05397 R20 2.05527 -0.00000 0.00000 -0.00000 -0.00000 2.05527 R21 2.95011 0.00000 0.00000 -0.00000 -0.00000 2.95011 R22 2.86655 -0.00000 0.00000 0.00000 0.00000 2.86655 R23 2.88940 0.00000 0.00000 0.00000 0.00000 2.88940 R24 2.83308 0.00000 0.00000 0.00000 0.00000 2.83308 R25 2.06002 0.00000 0.00000 0.00000 0.00000 2.06002 R26 2.05621 -0.00000 0.00000 0.00000 0.00000 2.05621 R27 2.05719 0.00000 0.00000 0.00000 0.00000 2.05719 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58350 -0.00000 0.00000 0.00000 0.00000 2.58350 R30 2.03345 0.00000 0.00000 -0.00000 -0.00000 2.03345 R31 2.77062 -0.00000 0.00000 0.00000 0.00000 2.77062 R32 2.69817 0.00000 0.00000 0.00000 0.00000 2.69818 R33 2.64210 -0.00000 0.00000 0.00000 0.00000 2.64210 R34 2.64100 -0.00000 0.00000 -0.00000 -0.00000 2.64100 R35 2.61008 0.00000 0.00000 -0.00000 -0.00000 2.61008 R36 2.04280 -0.00000 0.00000 -0.00000 -0.00000 2.04280 R37 2.64216 0.00000 0.00000 0.00000 0.00000 2.64216 R38 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R39 2.63992 0.00000 0.00000 0.00000 0.00000 2.63992 R40 2.61246 0.00000 0.00000 0.00000 0.00000 2.61246 R41 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R42 2.04052 -0.00000 0.00000 -0.00000 -0.00000 2.04052 R43 2.62831 0.00000 0.00000 0.00000 0.00000 2.62831 R44 2.62607 0.00000 0.00000 -0.00000 -0.00000 2.62607 R45 2.61276 -0.00000 0.00000 -0.00000 -0.00000 2.61276 R46 2.03734 -0.00000 0.00000 0.00000 0.00000 2.03734 R47 2.61238 -0.00000 0.00000 0.00000 0.00000 2.61238 R48 2.62243 -0.00000 0.00000 -0.00000 -0.00000 2.62243 R49 2.04018 -0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60803 0.00000 0.00000 0.00000 0.00000 2.60803 R51 2.04075 0.00000 0.00000 -0.00000 -0.00000 2.04075 A1 1.56128 -0.00000 0.00000 -0.00000 -0.00000 1.56128 A2 1.86094 -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 0.000175 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-6.873331D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901161 8.086268 6.690731 2 9 0 -1.728362 11.014394 3.034135 3 9 0 2.309217 9.219926 -0.088464 4 8 0 1.183019 8.321552 4.465786 5 7 0 1.082119 11.276526 4.991509 6 7 0 2.353316 11.065649 5.388063 7 7 0 2.189137 12.999823 4.228905 8 7 0 -0.473193 7.322547 6.508634 9 7 0 3.562770 4.013023 12.045132 10 6 0 2.973068 12.125767 4.907890 11 6 0 1.006487 12.426889 4.299480 12 6 0 0.044197 10.308587 5.234527 13 6 0 0.064048 9.132850 4.228538 14 6 0 -1.251574 8.307425 4.386447 15 6 0 -1.243554 7.077590 3.477986 16 6 0 -1.419513 7.883125 5.814513 17 6 0 -2.169800 7.365880 8.062209 18 6 0 -0.873575 7.026027 7.791395 19 6 0 2.812871 4.525997 11.325771 20 6 0 0.072002 6.389153 8.713282 21 6 0 -0.186759 6.321703 10.085609 22 6 0 0.705698 5.710444 10.944433 23 6 0 1.886745 5.156839 10.440910 24 6 0 2.159090 5.225073 9.072428 25 6 0 1.257306 5.835992 8.221105 26 6 0 0.181197 9.636754 2.802572 27 6 0 1.215620 9.197564 1.983107 28 6 0 1.303572 9.659249 0.682827 29 6 0 0.394434 10.553034 0.148336 30 6 0 -0.638784 11.002668 0.958327 31 6 0 -0.723224 10.538861 2.255423 32 1 0 4.028644 12.277088 5.059649 33 1 0 0.081404 12.794391 3.887267 34 1 0 1.035044 7.887695 5.321170 35 1 0 -2.084297 8.956787 4.115803 36 1 0 -2.728260 7.215751 8.969667 37 1 0 -1.085776 6.764750 10.490630 38 1 0 0.501003 5.664342 12.004116 39 1 0 3.072656 4.797782 8.685261 40 1 0 1.460772 5.884287 7.161751 41 1 0 1.945475 8.504552 2.369595 42 1 0 0.500673 10.889582 -0.871970 43 1 0 -1.373824 11.707999 0.599939 44 1 0 -0.910507 10.826680 5.195706 45 1 0 0.187966 9.910932 6.236565 46 1 0 -0.384001 6.452767 3.711909 47 1 0 -2.151535 6.493609 3.618082 48 1 0 -1.181213 7.376841 2.433268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829086 0.000000 3 F 8.625004 5.410432 0.000000 4 O 4.656850 4.216297 4.776672 0.000000 5 N 5.378812 3.434942 5.616182 3.003071 0.000000 6 N 6.179254 4.712080 5.779359 3.122541 1.348208 7 N 7.490978 4.551505 5.739487 4.791097 2.185591 8 N 2.551755 5.222769 7.406993 2.813232 4.511608 9 N 9.329702 12.578288 13.263008 9.037318 10.424284 10 C 7.348649 5.181655 5.817918 4.227504 2.074583 11 C 6.311006 3.328008 5.588897 4.112495 1.344604 12 C 3.966657 2.912362 5.886402 2.415821 1.439876 13 C 3.993769 2.859989 4.866710 1.402351 2.492777 14 C 2.842494 3.063291 5.791089 2.435926 3.824628 15 C 3.753241 3.991299 5.470955 2.900249 5.032948 16 C 1.733293 4.198897 7.108839 2.963857 4.295423 17 C 1.713126 6.228005 9.483277 5.008887 5.941155 18 C 2.539031 6.266519 8.776989 4.119179 5.452599 19 C 8.173694 11.466181 12.351980 8.007624 9.417432 20 C 3.976255 7.542338 9.512578 4.796847 6.225619 21 C 4.691147 8.609365 10.869285 6.120301 7.218737 22 C 6.062009 9.830023 11.688137 7.001327 8.158447 23 C 6.750514 10.111393 11.294020 6.797995 8.233709 24 C 6.282121 9.224397 9.995165 5.635782 7.377929 25 C 4.969772 7.914210 9.033630 4.503992 6.329328 26 C 5.198338 2.365994 3.613904 2.345140 2.879576 27 C 6.351739 3.615600 2.342618 2.632899 3.659288 28 C 7.499930 4.069114 1.341349 4.014318 4.607533 29 C 7.729735 3.612056 2.345132 4.923592 4.944965 30 C 6.817932 2.344418 3.600646 4.775942 4.393525 31 C 5.516392 1.357507 4.053282 3.665506 3.359997 32 H 8.261089 6.232192 6.229425 4.908821 3.112520 33 H 6.238712 2.677961 5.791925 4.642686 2.127133 34 H 4.172390 4.758485 5.715111 0.970468 3.405153 35 H 2.838190 2.351689 6.086713 3.346844 4.021721 36 H 2.445658 7.117586 10.556639 6.066781 6.843582 37 H 4.413758 8.606492 11.378537 6.623428 7.436142 38 H 6.758143 10.679592 12.733511 8.021990 9.000609 39 H 7.104841 9.676324 9.854768 5.813058 7.718819 40 H 4.908873 7.316132 8.025707 3.644946 5.824909 41 H 6.506693 4.498666 2.585754 2.238045 3.911989 42 H 8.753599 4.499093 2.583111 5.962552 5.904930 43 H 7.248962 2.555797 4.497688 5.740231 5.050121 44 H 3.702386 2.318731 6.393022 3.345340 2.052953 45 H 3.616402 3.891722 6.706951 2.579131 2.052930 46 H 4.228214 4.803658 5.417881 2.552692 5.201493 47 H 3.541140 4.577944 6.408557 3.896052 5.934569 48 H 4.646234 3.727224 4.683929 3.257790 5.184091 6 7 8 9 10 6 N 0.000000 7 N 2.260892 0.000000 8 N 4.822410 6.672078 0.000000 9 N 9.773376 11.989281 7.608861 0.000000 10 C 1.318526 1.356297 6.124543 10.821488 0.000000 11 C 2.202711 1.316014 5.755356 11.718484 2.080451 12 C 2.434902 3.585358 3.287473 9.919619 3.462243 13 C 3.212625 4.412424 2.960517 9.977617 4.228649 14 C 4.648254 5.820817 2.465672 10.013753 5.718325 15 C 5.700042 6.886224 3.136604 10.290204 6.731168 16 C 4.954246 6.458878 1.300604 8.866874 6.173876 17 C 6.426346 8.089244 2.300858 7.743880 7.684748 18 C 5.701524 7.599854 1.376120 6.844971 7.008468 19 C 8.845033 11.070695 6.467126 1.158867 9.948436 20 C 6.175037 8.263949 2.455389 5.378911 7.470337 21 C 7.143104 9.194735 3.725384 4.819617 8.395263 22 C 7.890888 10.021674 4.864666 3.500806 9.095999 23 C 7.788644 10.009638 5.071725 2.586678 8.964395 24 C 6.908299 9.160096 4.230999 3.503763 8.100958 25 C 6.047866 8.253875 2.852549 4.823024 7.313174 26 C 3.666688 4.168510 4.417994 11.335180 4.292097 27 C 4.046952 4.522004 5.181522 11.559971 4.496372 28 C 5.021869 4.951598 6.523579 12.887428 5.169341 29 C 5.617360 5.085153 7.186251 13.940726 5.637038 30 C 5.345951 4.762609 6.661577 13.763192 5.468627 31 C 4.422222 4.293345 5.338258 12.521770 4.818344 32 H 2.093362 2.143891 6.849348 10.830918 1.077111 33 H 3.225294 2.145101 6.092636 12.481310 3.138543 34 H 3.441178 5.353394 2.001060 8.161749 4.678461 35 H 5.075269 5.883976 3.315424 10.918078 6.020530 36 H 7.312456 8.950481 3.339673 7.700196 8.550523 37 H 7.507414 9.423926 4.067271 5.621162 8.739663 38 H 8.739413 10.821876 5.822287 3.478931 9.910477 39 H 7.118646 9.376204 4.866743 3.484938 8.244866 40 H 5.548794 7.730651 2.497074 5.636261 6.806101 41 H 3.979536 4.870715 4.937482 10.789138 4.540054 42 H 6.530797 5.772604 8.255027 14.950419 6.406846 43 H 6.101666 5.247180 7.413231 14.648381 6.134203 44 H 3.278208 3.907051 3.767488 10.646631 4.105195 45 H 2.596550 4.192450 2.685309 8.939468 3.798378 46 H 5.619704 7.053529 2.930212 9.537922 6.699494 47 H 6.658083 7.845085 3.443727 10.479588 7.723107 48 H 5.901780 6.797168 4.136767 11.234259 6.777470 11 12 13 14 15 11 C 0.000000 12 C 2.507493 0.000000 13 C 3.426940 1.547503 0.000000 14 C 4.698552 2.530397 1.561129 0.000000 15 C 5.861104 3.896547 2.548969 1.529006 0.000000 16 C 5.369040 2.891660 2.505610 1.499202 2.477742 17 C 7.061214 4.642962 4.775908 3.903956 4.685738 18 C 6.700554 4.260878 4.244031 3.657668 4.329554 19 C 10.726411 8.843482 8.896620 8.886683 9.195267 20 C 7.537186 5.240656 5.257458 4.914582 5.441778 21 C 8.495671 6.283437 6.501595 6.128407 6.734156 22 C 9.452857 7.360947 7.564908 7.320000 7.836868 23 C 9.557492 7.552610 7.597662 7.512108 7.872126 24 C 8.716403 6.711511 6.566825 6.564445 6.804967 25 C 7.673460 5.513202 5.313543 5.206445 5.503912 26 C 3.272108 2.526763 1.516911 2.515672 3.005898 27 C 3.979681 3.630198 2.524335 3.557448 3.574422 28 C 4.563799 4.767141 3.792832 4.698191 4.578834 29 C 4.595426 5.104092 4.332911 5.070866 5.084121 30 C 3.987308 4.385669 3.832032 4.403618 4.703261 31 C 3.276389 3.084967 2.547518 3.130451 3.707533 32 H 3.119893 4.447628 5.127865 6.640190 7.571823 33 H 1.077384 2.827669 3.677451 4.707321 5.882588 34 H 4.652843 2.617252 1.920180 2.505694 3.040658 35 H 4.650623 2.758513 2.158494 1.090114 2.155236 36 H 7.931895 5.586003 5.826711 4.937434 5.690518 37 H 8.646833 6.439118 6.792922 6.298284 7.021391 38 H 10.263965 8.222228 8.525321 8.251442 8.816782 39 H 9.039215 7.172734 6.907020 7.035365 7.137429 40 H 7.155740 5.029445 4.594317 4.575012 4.723079 41 H 4.471116 3.882942 2.718491 3.785191 3.665332 42 H 5.418769 6.151035 5.412202 6.114643 6.041170 43 H 4.457498 5.044655 4.676066 5.090824 5.453514 44 H 2.653066 1.086915 2.180420 2.667933 4.137288 45 H 3.279073 1.087603 2.157068 2.840149 4.205572 46 H 6.161886 4.167622 2.765954 2.155793 1.088097 47 H 6.755829 4.689157 3.499580 2.165697 1.088619 48 H 5.811348 4.236014 2.803076 2.164681 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.425409 0.000000 18 C 2.222775 1.367128 0.000000 19 C 7.717341 6.598695 5.686110 0.000000 20 C 3.586005 2.530527 1.466151 4.220049 0.000000 21 C 4.711685 3.019421 2.496238 3.709493 1.398137 22 C 5.962646 4.395017 3.763842 2.447144 2.416661 23 C 6.306150 5.195540 4.258304 1.427813 2.792237 24 C 5.521381 4.933850 3.752537 2.448202 2.416610 25 C 4.140991 3.756443 2.478203 3.711444 1.397559 26 C 3.835267 6.192563 5.728594 10.280586 6.745022 27 C 4.832323 7.195250 6.543433 10.566935 7.381754 28 C 6.074866 8.472256 7.887050 11.912200 8.757767 29 C 6.521072 8.908570 8.512578 12.927067 9.528912 30 C 5.824399 8.126215 7.909464 12.702169 9.051467 31 C 4.494983 6.773415 6.558171 11.442453 7.717280 32 H 7.039825 8.459080 7.685560 10.041006 7.979462 33 H 5.485213 7.208799 7.030521 11.452449 8.019824 34 H 2.503649 4.249307 3.238412 7.107526 3.831384 35 H 2.116673 4.255868 4.324773 9.777413 5.690271 36 H 3.480403 1.076056 2.205488 6.594705 2.930950 37 H 4.819565 2.726480 2.720140 4.572628 2.154180 38 H 6.850005 5.056387 4.635803 2.664717 3.396908 39 H 6.159555 5.870831 4.619178 2.667143 3.396641 40 H 3.755855 4.023306 2.673798 4.583905 2.142620 41 H 4.855592 7.116032 6.287209 9.838413 6.944579 42 H 7.578585 9.968323 9.584859 13.950855 10.597862 43 H 6.467112 8.670239 8.595822 13.570300 9.808510 44 H 3.050659 4.666882 4.602600 9.546719 5.747199 45 H 2.621853 3.920372 3.444857 7.860513 4.307029 46 H 2.745752 4.790403 4.148556 8.479582 5.022520 47 H 2.700171 4.528957 4.396952 9.376848 5.560224 48 H 3.427233 5.715102 5.378404 10.156605 6.479556 21 22 23 24 25 21 C 0.000000 22 C 1.381194 0.000000 23 C 2.404696 1.398172 0.000000 24 C 2.780672 2.419160 1.396986 0.000000 25 C 2.407823 2.781465 2.405197 1.382456 0.000000 26 C 8.010467 9.054331 9.017912 7.917454 6.705543 27 C 8.711359 9.629403 9.397462 8.181032 7.086221 28 C 10.088240 11.011406 10.762526 9.527813 8.452519 29 C 10.816253 11.836523 11.716782 10.542324 9.389603 30 C 10.267572 11.381458 11.422408 10.346368 9.112500 31 C 8.909772 10.042626 10.138062 9.111292 7.850405 32 H 8.859825 9.423028 9.178434 8.326376 7.691738 33 H 8.965882 10.018764 10.224563 9.407297 8.281559 34 H 5.161881 6.039038 5.864701 4.735501 3.559286 35 H 6.795800 8.059343 8.379485 7.516659 6.144851 36 H 2.916141 4.237655 5.263264 5.278214 4.283552 37 H 1.081002 2.127646 3.379901 3.861484 3.391662 38 H 2.141451 1.080256 2.149756 3.396617 3.861687 39 H 3.860971 3.396955 2.148863 1.080315 2.142152 40 H 3.384470 3.861223 3.385782 2.138433 1.079797 41 H 8.297477 9.103403 8.738236 7.465158 6.467996 42 H 11.891452 12.903213 12.758009 11.564085 10.430498 43 H 10.972659 12.136871 12.263512 11.238011 9.974242 44 H 6.688032 7.863577 8.214857 7.471907 6.225706 45 H 5.276184 6.330574 6.569913 5.821058 4.656933 46 H 6.378097 7.351727 7.219083 6.058853 4.838093 47 H 6.761567 7.902692 8.040251 7.066863 5.765456 48 H 7.788489 8.875654 8.857940 7.737323 6.466811 26 27 28 29 30 26 C 0.000000 27 C 1.390843 0.000000 28 C 2.398656 1.382612 0.000000 29 C 2.816027 2.424465 1.382412 0.000000 30 C 2.437074 2.783414 2.377692 1.387731 0.000000 31 C 1.389658 2.373258 2.711950 2.385199 1.380110 32 H 5.183493 5.182826 5.782358 6.348294 6.342702 33 H 3.340239 4.224860 4.646638 4.370501 3.508224 34 H 3.183016 3.590408 4.972397 5.854282 5.615973 35 H 2.705438 3.936474 4.874057 4.942965 4.030483 36 H 7.235970 8.264006 9.534047 9.935017 9.104297 37 H 8.304207 9.142918 10.501433 11.113287 10.441482 38 H 10.027499 10.649646 12.032247 12.824593 12.320970 39 H 8.147528 8.229552 9.529033 10.638368 10.582103 40 H 5.892433 6.152744 7.500100 8.492483 8.311945 41 H 2.140567 1.078112 2.142557 3.396468 3.861432 42 H 3.895370 3.394929 2.139103 1.079619 2.158967 43 H 3.399962 3.862727 3.372343 2.159775 1.079916 44 H 2.887011 4.182730 5.160534 5.220507 4.249728 45 H 3.444928 4.433608 5.670267 6.125476 5.453000 46 H 3.359184 3.616830 4.722792 5.487914 5.324353 47 H 3.998257 4.617602 5.529445 5.916082 5.449250 48 H 2.664536 3.043433 3.800998 4.218030 3.951747 31 32 33 34 35 31 C 0.000000 32 H 5.784926 0.000000 33 H 2.897889 4.150035 0.000000 34 H 4.418030 5.319474 5.200113 0.000000 35 H 2.795799 7.020206 4.412448 3.510863 0.000000 36 H 7.755276 9.303823 8.052715 5.284458 5.196719 37 H 9.066090 9.275706 9.017942 5.699316 6.814726 38 H 10.967985 10.217548 10.811887 7.063305 8.930255 39 H 9.418679 8.366540 9.793574 5.001653 8.048070 40 H 7.106825 7.202826 7.770099 2.753657 5.593351 41 H 3.357589 5.080158 4.917399 3.149792 4.415068 42 H 3.376613 7.039592 5.143387 6.903033 5.941015 43 H 2.128566 7.028481 3.755591 6.533559 4.520535 44 H 2.960267 5.149506 2.562769 3.526831 2.457737 45 H 4.132077 4.662042 3.720873 2.376758 3.251339 46 H 4.351160 7.430380 6.361097 2.581167 3.053565 47 H 4.501220 8.586114 6.690167 3.872760 2.513861 48 H 3.199961 7.619245 5.749623 3.675968 2.478450 36 37 38 39 40 36 H 0.000000 37 H 2.283524 0.000000 38 H 4.694986 2.453448 0.000000 39 H 6.291112 4.941749 4.287088 0.000000 40 H 4.752825 4.282705 4.941461 2.469766 0.000000 41 H 8.189369 8.841188 10.147773 7.409340 5.483201 42 H 10.990035 12.191790 13.895925 11.621781 9.513961 43 H 9.595162 11.060943 13.042087 11.527997 9.219975 44 H 5.530444 6.675792 8.660054 8.024349 5.823705 45 H 4.820603 5.442237 7.169111 6.360963 4.323179 46 H 5.807040 6.822087 8.376487 6.278668 3.953197 47 H 5.430797 6.959976 8.834546 7.472904 5.096825 48 H 6.718914 8.081141 9.867301 7.989640 5.618394 41 42 43 44 45 41 H 0.000000 42 H 4.275928 0.000000 43 H 4.940800 2.519933 0.000000 44 H 4.640669 6.229935 4.702389 0.000000 45 H 4.474394 7.182397 6.118840 1.768791 0.000000 46 H 3.382024 6.440492 6.187211 4.648653 4.319715 47 H 4.731607 6.820511 6.074857 4.775411 4.899777 48 H 3.324449 5.108101 4.707135 4.427836 4.770884 46 47 48 46 H 0.000000 47 H 1.770494 0.000000 48 H 1.767593 1.767883 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393420 0.0703520 0.0656438 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.7054741198 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.6656515739 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65150.chk" B after Tr= -0.000014 -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= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 3.19D-15 for 3563 3314. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2563 449. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54787844 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 -0.000000200 0.000000483 -0.000000544 2 9 0.000001003 0.000001040 0.000000239 3 9 0.000001046 0.000000751 0.000000428 4 8 0.000000138 -0.000000020 0.000000094 5 7 0.000000601 0.000000031 0.000000731 6 7 0.000000760 -0.000000539 0.000000874 7 7 0.000001315 -0.000000260 0.000001290 8 7 -0.000000411 -0.000000029 -0.000000516 9 7 -0.000002125 -0.000002237 -0.000000546 10 6 0.000000963 -0.000000429 0.000001201 11 6 0.000001142 0.000000048 0.000001001 12 6 0.000000483 0.000000044 0.000000317 13 6 0.000000291 0.000000465 0.000000090 14 6 0.000000133 0.000000619 -0.000000302 15 6 -0.000000060 0.000000870 -0.000000516 16 6 -0.000000299 0.000000376 -0.000000473 17 6 -0.000000768 0.000000082 -0.000000634 18 6 -0.000000811 -0.000000245 -0.000000414 19 6 -0.000001907 -0.000001983 -0.000000569 20 6 -0.000001006 -0.000000681 -0.000000463 21 6 -0.000001232 -0.000000903 -0.000000565 22 6 -0.000001442 -0.000001347 -0.000000608 23 6 -0.000001605 -0.000001467 -0.000000483 24 6 -0.000001380 -0.000001280 -0.000000421 25 6 -0.000001049 -0.000000898 -0.000000460 26 6 0.000000698 0.000000627 0.000000204 27 6 0.000000693 0.000000548 0.000000311 28 6 0.000000942 0.000000866 0.000000414 29 6 0.000001325 0.000001183 0.000000448 30 6 0.000001279 0.000001239 0.000000457 31 6 0.000000948 0.000001007 0.000000286 32 1 0.000000979 -0.000000831 0.000001413 33 1 0.000001303 0.000000438 0.000000923 34 1 -0.000000136 -0.000000136 -0.000000046 35 1 0.000000312 0.000000883 -0.000000261 36 1 -0.000000819 -0.000000050 -0.000000753 37 1 -0.000001189 -0.000000750 -0.000000618 38 1 -0.000001680 -0.000001504 -0.000000628 39 1 -0.000001414 -0.000001417 -0.000000420 40 1 -0.000000918 -0.000000665 -0.000000468 41 1 0.000000469 0.000000304 0.000000247 42 1 0.000001545 0.000001385 0.000000557 43 1 0.000001518 0.000001517 0.000000464 44 1 0.000000611 0.000000364 0.000000320 45 1 0.000000234 -0.000000141 0.000000311 46 1 -0.000000250 0.000000561 -0.000000583 47 1 -0.000000229 0.000001035 -0.000000835 48 1 0.000000196 0.000001047 -0.000000493 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002237 RMS 0.000000860 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000138 RMS 0.000000032 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= 1.64D-11 DEPred=-6.87D-12 R=-2.38D+00 Trust test=-2.38D+00 RLast= 7.92D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 -1 ITU= -1 0 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00173 0.00196 0.00310 0.00371 0.00691 Eigenvalues --- 0.00860 0.01142 0.01376 0.01700 0.01776 Eigenvalues --- 0.01839 0.01878 0.01945 0.02113 0.02127 Eigenvalues --- 0.02183 0.02194 0.02222 0.02231 0.02237 Eigenvalues --- 0.02247 0.02257 0.02267 0.02281 0.02296 Eigenvalues --- 0.02310 0.02319 0.02320 0.02335 0.02404 Eigenvalues --- 0.02503 0.02589 0.02658 0.03770 0.04565 Eigenvalues --- 0.04861 0.05001 0.05392 0.05463 0.05590 Eigenvalues --- 0.05706 0.06019 0.06601 0.06758 0.07133 Eigenvalues --- 0.07617 0.08081 0.08322 0.09526 0.12798 Eigenvalues --- 0.15292 0.15551 0.15887 0.15922 0.15996 Eigenvalues --- 0.16001 0.16001 0.16003 0.16006 0.16021 Eigenvalues --- 0.16031 0.16130 0.16233 0.16700 0.17182 Eigenvalues --- 0.19021 0.19625 0.20968 0.22059 0.22245 Eigenvalues --- 0.22712 0.23006 0.23139 0.23777 0.24111 Eigenvalues --- 0.24488 0.24647 0.24897 0.25001 0.25008 Eigenvalues --- 0.25607 0.25786 0.26023 0.26425 0.27438 Eigenvalues --- 0.29720 0.29863 0.30634 0.30965 0.32535 Eigenvalues --- 0.33769 0.34294 0.34803 0.34988 0.35047 Eigenvalues --- 0.35136 0.35329 0.35526 0.35894 0.35955 Eigenvalues --- 0.35992 0.36022 0.36034 0.36084 0.36179 Eigenvalues --- 0.36504 0.36575 0.36637 0.37341 0.38356 Eigenvalues --- 0.39233 0.41306 0.41933 0.42929 0.43212 Eigenvalues --- 0.43499 0.44250 0.46140 0.46472 0.47200 Eigenvalues --- 0.47266 0.47540 0.48007 0.48353 0.48635 Eigenvalues --- 0.48856 0.50051 0.51082 0.52332 0.52822 Eigenvalues --- 0.53079 0.53695 0.54955 0.56202 0.60955 Eigenvalues --- 0.64658 0.68365 1.29424 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 203 202 201 200 199 198 197 196 195 194 RFO step: Lambda=-2.53496833D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72891029D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004864 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27545 -0.00000 0.00000 -0.00000 -0.00000 3.27545 R2 3.23734 -0.00000 0.00000 0.00000 0.00000 3.23734 R3 2.56532 -0.00000 0.00000 -0.00000 -0.00000 2.56532 R4 2.53478 0.00000 0.00000 0.00000 0.00000 2.53478 R5 2.65006 0.00000 0.00000 0.00000 0.00000 2.65006 R6 1.83392 -0.00000 0.00000 -0.00000 -0.00000 1.83392 R7 2.54774 0.00000 0.00000 0.00000 0.00000 2.54775 R8 2.54093 -0.00000 0.00000 -0.00000 -0.00000 2.54093 R9 2.72097 0.00000 0.00000 0.00000 0.00000 2.72097 R10 2.49165 0.00000 0.00000 -0.00000 -0.00000 2.49165 R11 2.56303 -0.00000 0.00000 -0.00000 -0.00000 2.56303 R12 2.48691 -0.00000 0.00000 0.00000 0.00000 2.48691 R13 2.45779 0.00000 0.00000 0.00000 0.00000 2.45779 R14 2.60049 0.00000 0.00000 -0.00000 -0.00000 2.60049 R15 2.18994 -0.00000 0.00000 -0.00000 -0.00000 2.18994 R16 2.03545 -0.00000 0.00000 0.00000 0.00000 2.03545 R17 2.03596 0.00000 0.00000 0.00000 0.00000 2.03596 R18 2.92436 -0.00000 0.00000 -0.00000 -0.00000 2.92436 R19 2.05397 -0.00000 0.00000 0.00000 0.00000 2.05397 R20 2.05527 0.00000 0.00000 0.00000 0.00000 2.05527 R21 2.95011 0.00000 0.00000 0.00000 0.00000 2.95011 R22 2.86655 -0.00000 0.00000 -0.00000 -0.00000 2.86655 R23 2.88940 -0.00000 0.00000 -0.00000 -0.00000 2.88940 R24 2.83308 -0.00000 0.00000 -0.00000 -0.00000 2.83308 R25 2.06002 -0.00000 0.00000 -0.00000 -0.00000 2.06002 R26 2.05621 0.00000 0.00000 -0.00000 -0.00000 2.05621 R27 2.05719 0.00000 0.00000 0.00000 0.00000 2.05719 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58350 0.00000 0.00000 -0.00000 -0.00000 2.58350 R30 2.03345 -0.00000 0.00000 0.00000 0.00000 2.03345 R31 2.77062 0.00000 0.00000 -0.00000 -0.00000 2.77062 R32 2.69818 -0.00000 0.00000 -0.00000 -0.00000 2.69818 R33 2.64210 -0.00000 0.00000 -0.00000 -0.00000 2.64210 R34 2.64100 0.00000 0.00000 0.00000 0.00000 2.64100 R35 2.61008 -0.00000 0.00000 0.00000 0.00000 2.61008 R36 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 R37 2.64216 -0.00000 0.00000 -0.00000 -0.00000 2.64216 R38 2.04139 -0.00000 0.00000 -0.00000 -0.00000 2.04139 R39 2.63992 -0.00000 0.00000 0.00000 0.00000 2.63992 R40 2.61246 -0.00000 0.00000 -0.00000 -0.00000 2.61246 R41 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R42 2.04052 0.00000 0.00000 0.00000 0.00000 2.04052 R43 2.62831 -0.00000 0.00000 -0.00000 -0.00000 2.62831 R44 2.62607 -0.00000 0.00000 0.00000 0.00000 2.62607 R45 2.61276 0.00000 0.00000 0.00000 0.00000 2.61276 R46 2.03734 0.00000 0.00000 -0.00000 -0.00000 2.03734 R47 2.61238 -0.00000 0.00000 -0.00000 -0.00000 2.61238 R48 2.62243 0.00000 0.00000 0.00000 0.00000 2.62243 R49 2.04018 0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60803 -0.00000 0.00000 -0.00000 -0.00000 2.60803 R51 2.04075 -0.00000 0.00000 0.00000 0.00000 2.04075 A1 1.56128 0.00000 0.00000 0.00000 0.00000 1.56128 A2 1.86094 -0.00000 0.00000 0.00000 0.00000 1.86094 A3 1.91584 -0.00000 0.00000 -0.00000 -0.00000 1.91584 A4 2.12337 0.00000 0.00000 -0.00000 -0.00000 2.12337 A5 2.24138 0.00000 0.00000 0.00000 0.00000 2.24138 A6 1.78269 -0.00000 0.00000 -0.00000 -0.00000 1.78269 A7 1.78443 0.00000 0.00000 0.00000 0.00000 1.78443 A8 1.95915 0.00000 0.00000 -0.00000 -0.00000 1.95915 A9 2.01394 -0.00000 0.00000 0.00000 0.00000 2.01394 A10 2.12032 -0.00000 0.00000 -0.00000 -0.00000 2.12032 A11 2.14890 0.00000 0.00000 0.00000 0.00000 2.14890 A12 1.92785 0.00000 0.00000 0.00000 0.00000 1.92785 A13 2.13772 0.00000 0.00000 0.00000 0.00000 2.13772 A14 2.21756 -0.00000 0.00000 -0.00000 -0.00000 2.21756 A15 1.97336 0.00000 0.00000 0.00000 0.00000 1.97336 A16 1.88252 -0.00000 0.00000 -0.00000 -0.00000 1.88252 A17 1.88178 -0.00000 0.00000 -0.00000 -0.00000 1.88178 A18 1.92858 -0.00000 0.00000 -0.00000 -0.00000 1.92858 A19 1.89594 -0.00000 0.00000 -0.00000 -0.00000 1.89594 A20 1.90001 0.00000 0.00000 0.00000 0.00000 1.90001 A21 1.91750 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-0.00000 0.00000 -0.00000 -0.00000 -0.01415 D103 -0.00351 0.00000 0.00000 -0.00000 -0.00000 -0.00351 D104 3.13152 -0.00000 0.00000 -0.00000 -0.00000 3.13152 D105 0.03078 -0.00000 0.00000 -0.00000 -0.00000 0.03077 D106 -3.13430 -0.00000 0.00000 -0.00000 -0.00000 -3.13430 D107 -3.11499 -0.00000 0.00000 0.00000 0.00000 -3.11498 D108 0.00313 -0.00000 0.00000 0.00000 0.00000 0.00313 D109 -3.14026 -0.00000 0.00000 -0.00000 -0.00000 -3.14026 D110 -0.00066 -0.00000 0.00000 0.00000 0.00000 -0.00066 D111 0.00795 0.00000 0.00000 0.00000 0.00000 0.00795 D112 -3.13564 0.00000 0.00000 0.00000 0.00000 -3.13564 D113 -3.13826 0.00000 0.00000 0.00000 0.00000 -3.13826 D114 -0.00363 0.00000 0.00000 0.00000 0.00000 -0.00363 D115 0.00534 -0.00000 0.00000 -0.00000 -0.00000 0.00533 D116 3.13996 -0.00000 0.00000 -0.00000 -0.00000 3.13996 D117 -0.00564 0.00000 0.00000 0.00000 0.00000 -0.00564 D118 3.13151 0.00000 0.00000 -0.00000 -0.00000 3.13151 D119 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D120 -0.00302 0.00000 0.00000 -0.00000 -0.00000 -0.00302 D121 3.11986 -0.00000 0.00000 -0.00000 -0.00000 3.11986 D122 0.00151 -0.00000 0.00000 -0.00000 -0.00000 0.00151 D123 -0.01739 0.00000 0.00000 -0.00000 -0.00000 -0.01739 D124 -3.13574 0.00000 0.00000 0.00000 0.00000 -3.13574 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000306 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-2.052095D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901145 8.086291 6.690735 2 9 0 -1.728373 11.014375 3.034126 3 9 0 2.309241 9.219953 -0.088452 4 8 0 1.183028 8.321564 4.465792 5 7 0 1.082095 11.276538 4.991514 6 7 0 2.353293 11.065675 5.388072 7 7 0 2.189099 12.999845 4.228910 8 7 0 -0.473190 7.322533 6.508627 9 7 0 3.562752 4.012982 12.045124 10 6 0 2.973037 12.125799 4.907899 11 6 0 1.006455 12.426900 4.299482 12 6 0 0.044183 10.308588 5.234527 13 6 0 0.064051 9.132852 4.228538 14 6 0 -1.251564 8.307414 4.386441 15 6 0 -1.243524 7.077575 3.477986 16 6 0 -1.419506 7.883119 5.814508 17 6 0 -2.169784 7.365906 8.062215 18 6 0 -0.873567 7.026031 7.791394 19 6 0 2.812856 4.525963 11.325764 20 6 0 0.072007 6.389151 8.713280 21 6 0 -0.186716 6.321776 10.085617 22 6 0 0.705735 5.710507 10.944441 23 6 0 1.886736 5.156817 10.440905 24 6 0 2.159043 5.224977 9.072412 25 6 0 1.257266 5.835906 8.221090 26 6 0 0.181202 9.636756 2.802573 27 6 0 1.215634 9.197578 1.983113 28 6 0 1.303587 9.659265 0.682834 29 6 0 0.394442 10.553039 0.148338 30 6 0 -0.638785 11.002662 0.958324 31 6 0 -0.723227 10.538854 2.255419 32 1 0 4.028610 12.277131 5.059662 33 1 0 0.081369 12.794392 3.887265 34 1 0 1.035052 7.887701 5.321172 35 1 0 -2.084293 8.956766 4.115789 36 1 0 -2.728240 7.215787 8.969678 37 1 0 -1.085695 6.764894 10.490646 38 1 0 0.501072 5.664463 12.004132 39 1 0 3.072575 4.797620 8.685235 40 1 0 1.460701 5.884146 7.161727 41 1 0 1.945495 8.504575 2.369605 42 1 0 0.500683 10.889589 -0.871967 43 1 0 -1.373831 11.707985 0.599932 44 1 0 -0.910526 10.826670 5.195703 45 1 0 0.187952 9.910934 6.236566 46 1 0 -0.383972 6.452756 3.711925 47 1 0 -2.151505 6.493590 3.618071 48 1 0 -1.181168 7.376821 2.433268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829064 0.000000 3 F 8.625004 5.410432 0.000000 4 O 4.656843 4.216297 4.776673 0.000000 5 N 5.378776 3.434942 5.616181 3.003073 0.000000 6 N 6.179221 4.712080 5.779356 3.122542 1.348209 7 N 7.490939 4.551503 5.739480 4.791097 2.185591 8 N 2.551755 5.222771 7.406995 2.813235 4.511618 9 N 9.329699 12.578299 13.263013 9.037325 10.424314 10 C 7.348614 5.181654 5.817912 4.227505 2.074583 11 C 6.310967 3.328007 5.588893 4.112495 1.344604 12 C 3.966623 2.912362 5.886402 2.415820 1.439877 13 C 3.993756 2.859988 4.866710 1.402351 2.492777 14 C 2.842495 3.063290 5.791091 2.435926 3.824628 15 C 3.753261 3.991302 5.470961 2.900246 5.032948 16 C 1.733293 4.198891 7.108841 2.963858 4.295419 17 C 1.713126 6.227989 9.483277 5.008881 5.941126 18 C 2.539030 6.266512 8.776989 4.119176 5.452591 19 C 8.173692 11.466190 12.351984 8.007630 9.417459 20 C 3.976254 7.542337 9.512578 4.796847 6.225623 21 C 4.691147 8.609339 10.869265 6.120276 7.218687 22 C 6.062008 9.830004 11.688121 7.001308 8.158412 23 C 6.750511 10.111398 11.294023 6.798000 8.233730 24 C 6.282118 9.224426 9.995190 5.635814 7.378004 25 C 4.969769 7.914239 9.033655 4.504028 6.329402 26 C 5.198327 2.365994 3.613904 2.345141 2.879576 27 C 6.351735 3.615600 2.342618 2.632899 3.659288 28 C 7.499926 4.069113 1.341349 4.014318 4.607532 29 C 7.729728 3.612056 2.345132 4.923592 4.944964 30 C 6.817920 2.344418 3.600646 4.775942 4.393525 31 C 5.516377 1.357507 4.053282 3.665506 3.359997 32 H 8.261055 6.232191 6.229418 4.908822 3.112520 33 H 6.238673 2.677960 5.791922 4.642686 2.127134 34 H 4.172384 4.758486 5.715111 0.970468 3.405159 35 H 2.838189 2.351687 6.086711 3.346845 4.021723 36 H 2.445660 7.117568 10.556639 6.066774 6.843548 37 H 4.413759 8.606440 11.378498 6.623382 7.436041 38 H 6.758144 10.679559 12.733483 8.021959 9.000544 39 H 7.104838 9.676372 9.854811 5.813112 7.718936 40 H 4.908867 7.316183 8.025754 3.645020 5.825038 41 H 6.506692 4.498666 2.585754 2.238046 3.911988 42 H 8.753593 4.499093 2.583111 5.962552 5.904929 43 H 7.248947 2.555797 4.497688 5.740231 5.050120 44 H 3.702345 2.318732 6.393022 3.345339 2.052953 45 H 3.616367 3.891723 6.706950 2.579130 2.052930 46 H 4.228227 4.803665 5.417901 2.552694 5.201498 47 H 3.541175 4.577940 6.408559 3.896053 5.934569 48 H 4.646256 3.727233 4.683926 3.257778 5.184089 6 7 8 9 10 6 N 0.000000 7 N 2.260892 0.000000 8 N 4.822423 6.672088 0.000000 9 N 9.773413 11.989322 7.608860 0.000000 10 C 1.318526 1.356297 6.124555 10.821532 0.000000 11 C 2.202711 1.316014 5.755365 11.718517 2.080451 12 C 2.434902 3.585358 3.287481 9.919638 3.462243 13 C 3.212625 4.412422 2.960522 9.977625 4.228648 14 C 4.648254 5.820815 2.465670 10.013751 5.718325 15 C 5.700041 6.886224 3.136591 10.290183 6.731167 16 C 4.954243 6.458873 1.300605 8.866873 6.173873 17 C 6.426318 8.089213 2.300859 7.743877 7.684719 18 C 5.701518 7.599846 1.376120 6.844969 7.008461 19 C 8.845067 11.070732 6.467126 1.158867 9.948475 20 C 6.175043 8.263954 2.455389 5.378910 7.470343 21 C 7.143049 9.194679 3.725378 4.819616 8.395206 22 C 7.890849 10.021635 4.864662 3.500805 9.095958 23 C 7.788671 10.009665 5.071725 2.586678 8.964425 24 C 6.908389 9.160185 4.231003 3.503762 8.101055 25 C 6.047954 8.253959 2.852555 4.823023 7.313265 26 C 3.666687 4.168507 4.417996 11.335187 4.292094 27 C 4.046950 4.521999 5.181524 11.559977 4.496367 28 C 5.021866 4.951592 6.523581 12.887435 5.169336 29 C 5.617358 5.085147 7.186253 13.940734 5.637033 30 C 5.345950 4.762604 6.661579 13.763200 5.468623 31 C 4.422221 4.293342 5.338259 12.521779 4.818341 32 H 2.093362 2.143891 6.849360 10.830968 1.077111 33 H 3.225295 2.145101 6.092644 12.481340 3.138543 34 H 3.441185 5.353399 2.001064 8.161755 4.678467 35 H 5.075271 5.883975 3.315425 10.918080 6.020531 36 H 7.312422 8.950443 3.339673 7.700189 8.550486 37 H 7.507304 9.423812 4.067259 5.621164 8.739546 38 H 8.739340 10.821800 5.822281 3.478930 9.910398 39 H 7.118789 9.376346 4.866750 3.484937 8.245022 40 H 5.548947 7.730793 2.497085 5.636261 6.806257 41 H 3.979532 4.870710 4.937485 10.789143 4.540049 42 H 6.530794 5.772597 8.255028 14.950426 6.406841 43 H 6.101664 5.247176 7.413232 14.648391 6.134200 44 H 3.278208 3.907052 3.767493 10.646649 4.105195 45 H 2.596550 4.192451 2.685320 8.939489 3.798378 46 H 5.619708 7.053534 2.930190 9.537889 6.699499 47 H 6.658084 7.845083 3.443719 10.479569 7.723106 48 H 5.901774 6.797163 4.136754 11.234232 6.777464 11 12 13 14 15 11 C 0.000000 12 C 2.507493 0.000000 13 C 3.426939 1.547503 0.000000 14 C 4.698550 2.530397 1.561129 0.000000 15 C 5.861104 3.896546 2.548969 1.529006 0.000000 16 C 5.369034 2.891654 2.505609 1.499202 2.477742 17 C 7.061184 4.642936 4.775898 3.903957 4.685749 18 C 6.700545 4.260870 4.244027 3.657667 4.329551 19 C 10.726441 8.843499 8.896628 8.886680 9.195247 20 C 7.537189 5.240657 5.257459 4.914581 5.441769 21 C 8.495620 6.283396 6.501570 6.128398 6.734156 22 C 9.452822 7.360918 7.564890 7.319993 7.836864 23 C 9.557514 7.552624 7.597667 7.512105 7.872108 24 C 8.716479 6.711564 6.566856 6.564448 6.804938 25 C 7.673533 5.513258 5.313576 5.206449 5.503883 26 C 3.272106 2.526763 1.516911 2.515673 3.005901 27 C 3.979678 3.630198 2.524335 3.557450 3.574426 28 C 4.563796 4.767140 3.792832 4.698192 4.578840 29 C 4.595422 5.104092 4.332911 5.070867 5.084127 30 C 3.987305 4.385669 3.832032 4.403618 4.703267 31 C 3.276387 3.084968 2.547517 3.130451 3.707537 32 H 3.119893 4.447628 5.127864 6.640190 7.571822 33 H 1.077384 2.827670 3.677450 4.707320 5.882589 34 H 4.652848 2.617255 1.920181 2.505692 3.040649 35 H 4.650623 2.758516 2.158494 1.090113 2.155236 36 H 7.931858 5.585974 5.826700 4.937436 5.690532 37 H 8.646728 6.439036 6.792874 6.298269 7.021401 38 H 10.263898 8.222177 8.525291 8.251432 8.816783 39 H 9.039336 7.172818 6.907069 7.035372 7.137391 40 H 7.155866 5.029544 4.594380 4.575021 4.723034 41 H 4.471113 3.882941 2.718491 3.785193 3.665335 42 H 5.418765 6.151035 5.412202 6.114644 6.041177 43 H 4.457496 5.044655 4.676066 5.090824 5.453519 44 H 2.653067 1.086915 2.180419 2.667932 4.137288 45 H 3.279074 1.087603 2.157068 2.840149 4.205569 46 H 6.161891 4.167623 2.765959 2.155793 1.088097 47 H 6.755827 4.689156 3.499580 2.165697 1.088619 48 H 5.811346 4.236012 2.803071 2.164681 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.425410 0.000000 18 C 2.222775 1.367128 0.000000 19 C 7.717339 6.598692 5.686108 0.000000 20 C 3.586004 2.530526 1.466151 4.220047 0.000000 21 C 4.711681 3.019425 2.496237 3.709493 1.398137 22 C 5.962642 4.395018 3.763841 2.447143 2.416661 23 C 6.306149 5.195537 4.258303 1.427813 2.792236 24 C 5.521383 4.933845 3.752536 2.448201 2.416609 25 C 4.140994 3.756437 2.478202 3.711443 1.397559 26 C 3.835266 6.192555 5.728591 10.280593 6.745022 27 C 4.832324 7.195246 6.543432 10.566941 7.381754 28 C 6.074867 8.472253 7.887049 11.912205 8.757767 29 C 6.521071 8.908565 8.512575 12.927073 9.528912 30 C 5.824397 8.126206 7.909460 12.702176 9.051467 31 C 4.494980 6.773404 6.558166 11.442460 7.717279 32 H 7.039823 8.459051 7.685554 10.041050 7.979470 33 H 5.485206 7.208769 7.030513 11.452476 8.019826 34 H 2.503649 4.249301 3.238410 7.107531 3.831384 35 H 2.116673 4.255869 4.324773 9.777414 5.690272 36 H 3.480404 1.076056 2.205487 6.594698 2.930947 37 H 4.819556 2.726489 2.720138 4.572629 2.154179 38 H 6.850000 5.056391 4.635802 2.664717 3.396907 39 H 6.159559 5.870824 4.619178 2.667141 3.396641 40 H 3.755860 4.023297 2.673797 4.583905 2.142620 41 H 4.855595 7.116031 6.287209 9.838417 6.944580 42 H 7.578585 9.968318 9.584857 13.950862 10.597862 43 H 6.467108 8.670228 8.595817 13.570308 9.808509 44 H 3.050651 4.666852 4.602590 9.546734 5.747199 45 H 2.621848 3.920343 3.444848 7.860532 4.307030 46 H 2.745747 4.790406 4.148544 8.479551 5.022500 47 H 2.700176 4.528983 4.396959 9.376831 5.560221 48 H 3.427233 5.715114 5.378400 10.156580 6.479544 21 22 23 24 25 21 C 0.000000 22 C 1.381194 0.000000 23 C 2.404696 1.398172 0.000000 24 C 2.780672 2.419161 1.396987 0.000000 25 C 2.407824 2.781466 2.405197 1.382456 0.000000 26 C 8.010443 9.054313 9.017917 7.917482 6.705572 27 C 8.711337 9.629385 9.397466 8.181059 7.086249 28 C 10.088219 11.011389 10.762530 9.527839 8.452545 29 C 10.816231 11.836505 11.716787 10.542350 9.389629 30 C 10.267548 11.381440 11.422413 10.346396 9.112527 31 C 8.909747 10.042607 10.138067 9.111320 7.850433 32 H 8.859766 9.422986 9.178468 8.326482 7.691836 33 H 8.965835 10.018732 10.224583 9.407365 8.281624 34 H 5.161858 6.039021 5.864705 4.735531 3.559321 35 H 6.795794 8.059338 8.379485 7.516665 6.144858 36 H 2.916148 4.237658 5.263257 5.278202 4.283540 37 H 1.081002 2.127648 3.379902 3.861484 3.391662 38 H 2.141451 1.080256 2.149756 3.396617 3.861688 39 H 3.860971 3.396955 2.148863 1.080315 2.142152 40 H 3.384470 3.861224 3.385783 2.138434 1.079798 41 H 8.297456 9.103386 8.738239 7.465185 6.468023 42 H 11.891430 12.903195 12.758014 11.564111 10.430524 43 H 10.972635 12.136853 12.263517 11.238038 9.974268 44 H 6.687992 7.863550 8.214868 7.471954 6.225754 45 H 5.276138 6.330543 6.569929 5.821118 4.656997 46 H 6.378089 7.351713 7.219055 6.058811 4.838051 47 H 6.761588 7.902704 8.040238 7.066826 5.765419 48 H 7.788485 8.875645 8.857918 7.737291 6.466782 26 27 28 29 30 26 C 0.000000 27 C 1.390842 0.000000 28 C 2.398655 1.382612 0.000000 29 C 2.816027 2.424465 1.382412 0.000000 30 C 2.437074 2.783414 2.377692 1.387731 0.000000 31 C 1.389658 2.373258 2.711950 2.385199 1.380110 32 H 5.183491 5.182821 5.782352 6.348289 6.342699 33 H 3.340237 4.224858 4.646635 4.370498 3.508221 34 H 3.183017 3.590407 4.972396 5.854282 5.615973 35 H 2.705437 3.936473 4.874055 4.942963 4.030480 36 H 7.235961 8.264002 9.534044 9.935010 9.104287 37 H 8.304161 9.142876 10.501391 11.113243 10.441435 38 H 10.027468 10.649616 12.032218 12.824562 12.320938 39 H 8.147576 8.229599 9.529078 10.638414 10.582150 40 H 5.892489 6.152799 7.500151 8.492532 8.311995 41 H 2.140567 1.078112 2.142557 3.396468 3.861432 42 H 3.895370 3.394929 2.139103 1.079619 2.158967 43 H 3.399962 3.862728 3.372343 2.159775 1.079916 44 H 2.887011 4.182730 5.160534 5.220508 4.249729 45 H 3.444928 4.433607 5.670266 6.125476 5.453000 46 H 3.359197 3.616847 4.722811 5.487933 5.324368 47 H 3.998257 4.617604 5.529446 5.916082 5.449248 48 H 2.664535 3.043428 3.800997 4.218034 3.951754 31 32 33 34 35 31 C 0.000000 32 H 5.784924 0.000000 33 H 2.897887 4.150035 0.000000 34 H 4.418031 5.319480 5.200117 0.000000 35 H 2.795797 7.020207 4.412447 3.510863 0.000000 36 H 7.755264 9.303787 8.052680 5.284452 5.196721 37 H 9.066042 9.275584 9.017844 5.699274 6.814712 38 H 10.967953 10.217464 10.811825 7.063277 8.930248 39 H 9.418727 8.366711 9.793681 5.001702 8.048082 40 H 7.106877 7.202992 7.770210 2.753734 5.593363 41 H 3.357589 5.080153 4.917396 3.149792 4.415068 42 H 3.376613 7.039586 5.143384 6.903033 5.941012 43 H 2.128565 7.028478 3.755589 6.533559 4.520532 44 H 2.960268 5.149506 2.562771 3.526834 2.457740 45 H 4.132077 4.662043 3.720874 2.376762 3.251343 46 H 4.351172 7.430385 6.361103 2.581157 3.053565 47 H 4.501217 8.586114 6.690164 3.872756 2.513857 48 H 3.199967 7.619237 5.749624 3.675951 2.478454 36 37 38 39 40 36 H 0.000000 37 H 2.283550 0.000000 38 H 4.694995 2.453450 0.000000 39 H 6.291096 4.941749 4.287088 0.000000 40 H 4.752808 4.282704 4.941461 2.469768 0.000000 41 H 8.189367 8.841148 10.147744 7.409387 5.483257 42 H 10.990030 12.191747 13.895895 11.621826 9.514008 43 H 9.595150 11.060894 13.042055 11.528044 9.220023 44 H 5.530411 6.675712 8.660006 8.024424 5.823789 45 H 4.820570 5.442145 7.169057 6.361054 4.323290 46 H 5.807045 6.822089 8.376480 6.278615 3.953134 47 H 5.430827 6.960017 8.834571 7.472849 5.096759 48 H 6.718930 8.081145 9.867297 7.989600 5.618352 41 42 43 44 45 41 H 0.000000 42 H 4.275929 0.000000 43 H 4.940800 2.519934 0.000000 44 H 4.640669 6.229935 4.702391 0.000000 45 H 4.474393 7.182396 6.118840 1.768792 0.000000 46 H 3.382041 6.440511 6.187225 4.648654 4.319711 47 H 4.731610 6.820510 6.074854 4.775409 4.899777 48 H 3.324440 5.108106 4.707145 4.427838 4.770880 46 47 48 46 H 0.000000 47 H 1.770494 0.000000 48 H 1.767592 1.767883 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393426 0.0703518 0.0656439 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.7057154222 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.6658928681 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65150.chk" B after Tr= 0.000025 0.000017 -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= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2609 5. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 2.60D-15 for 1305 831. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54787844 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 -0.000000287 0.000000524 -0.000000590 2 9 0.000000965 0.000001064 0.000000254 3 9 0.000000951 0.000000784 0.000000501 4 8 0.000000065 0.000000068 0.000000048 5 7 0.000000868 -0.000000295 0.000000763 6 7 0.000000490 -0.000000418 0.000000915 7 7 0.000001322 -0.000000157 0.000001379 8 7 -0.000000367 -0.000000045 -0.000000413 9 7 -0.000002120 -0.000002330 -0.000000538 10 6 0.000000960 -0.000000521 0.000001103 11 6 0.000001226 0.000000207 0.000000929 12 6 0.000000508 0.000000266 0.000000382 13 6 0.000000370 0.000000113 0.000000105 14 6 0.000000071 0.000000676 -0.000000257 15 6 -0.000000093 0.000000803 -0.000000630 16 6 -0.000000254 0.000000380 -0.000000373 17 6 -0.000000730 0.000000027 -0.000000673 18 6 -0.000000723 -0.000000193 -0.000000528 19 6 -0.000001808 -0.000001854 -0.000000461 20 6 -0.000001006 -0.000000675 -0.000000525 21 6 -0.000001275 -0.000000927 -0.000000517 22 6 -0.000001631 -0.000001301 -0.000000541 23 6 -0.000001552 -0.000001580 -0.000000553 24 6 -0.000001290 -0.000001280 -0.000000486 25 6 -0.000001075 -0.000000796 -0.000000526 26 6 0.000000622 0.000000682 0.000000259 27 6 0.000000689 0.000000588 0.000000258 28 6 0.000001128 0.000000787 0.000000342 29 6 0.000001247 0.000001196 0.000000501 30 6 0.000001296 0.000001277 0.000000371 31 6 0.000001016 0.000000968 0.000000301 32 1 0.000000967 -0.000000835 0.000001397 33 1 0.000001237 0.000000392 0.000000920 34 1 -0.000000138 -0.000000158 -0.000000004 35 1 0.000000333 0.000000906 -0.000000271 36 1 -0.000000866 -0.000000011 -0.000000788 37 1 -0.000001183 -0.000000822 -0.000000611 38 1 -0.000001704 -0.000001525 -0.000000608 39 1 -0.000001391 -0.000001400 -0.000000445 40 1 -0.000000897 -0.000000661 -0.000000413 41 1 0.000000464 0.000000279 0.000000237 42 1 0.000001539 0.000001387 0.000000553 43 1 0.000001531 0.000001513 0.000000452 44 1 0.000000590 0.000000375 0.000000346 45 1 0.000000213 -0.000000149 0.000000304 46 1 -0.000000223 0.000000570 -0.000000560 47 1 -0.000000198 0.000001033 -0.000000831 48 1 0.000000145 0.000001067 -0.000000478 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002330 RMS 0.000000861 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 0.000000034 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= -2.96D-11 DEPred=-2.05D-11 R= 1.44D+00 Trust test= 1.44D+00 RLast= 1.40D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 ITU= -1 -1 0 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00173 0.00196 0.00310 0.00371 0.00691 Eigenvalues --- 0.00860 0.01142 0.01376 0.01700 0.01776 Eigenvalues --- 0.01839 0.01878 0.01945 0.02113 0.02127 Eigenvalues --- 0.02183 0.02194 0.02222 0.02231 0.02237 Eigenvalues --- 0.02247 0.02257 0.02267 0.02281 0.02296 Eigenvalues --- 0.02310 0.02319 0.02320 0.02335 0.02404 Eigenvalues --- 0.02503 0.02589 0.02658 0.03770 0.04565 Eigenvalues --- 0.04861 0.05001 0.05392 0.05463 0.05590 Eigenvalues --- 0.05706 0.06019 0.06601 0.06758 0.07133 Eigenvalues --- 0.07617 0.08081 0.08322 0.09526 0.12798 Eigenvalues --- 0.15292 0.15551 0.15887 0.15922 0.15996 Eigenvalues --- 0.16001 0.16001 0.16003 0.16006 0.16021 Eigenvalues --- 0.16031 0.16130 0.16233 0.16700 0.17182 Eigenvalues --- 0.19021 0.19625 0.20968 0.22059 0.22245 Eigenvalues --- 0.22712 0.23006 0.23139 0.23777 0.24111 Eigenvalues --- 0.24488 0.24647 0.24897 0.25001 0.25008 Eigenvalues --- 0.25607 0.25786 0.26023 0.26425 0.27438 Eigenvalues --- 0.29720 0.29863 0.30634 0.30965 0.32535 Eigenvalues --- 0.33769 0.34294 0.34803 0.34988 0.35047 Eigenvalues --- 0.35136 0.35329 0.35526 0.35894 0.35955 Eigenvalues --- 0.35992 0.36022 0.36034 0.36084 0.36179 Eigenvalues --- 0.36504 0.36575 0.36637 0.37341 0.38356 Eigenvalues --- 0.39233 0.41306 0.41933 0.42929 0.43212 Eigenvalues --- 0.43499 0.44250 0.46140 0.46472 0.47200 Eigenvalues --- 0.47266 0.47540 0.48007 0.48353 0.48635 Eigenvalues --- 0.48856 0.50051 0.51082 0.52332 0.52822 Eigenvalues --- 0.53079 0.53695 0.54955 0.56202 0.60955 Eigenvalues --- 0.64658 0.68365 1.29424 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 204 203 202 201 200 199 198 197 196 195 RFO step: Lambda=-2.51045880D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72891031D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004729 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27545 -0.00000 0.00000 -0.00000 -0.00000 3.27545 R2 3.23734 -0.00000 0.00000 -0.00000 -0.00000 3.23734 R3 2.56532 0.00000 0.00000 0.00000 0.00000 2.56532 R4 2.53478 -0.00000 0.00000 -0.00000 -0.00000 2.53478 R5 2.65006 -0.00000 0.00000 -0.00000 -0.00000 2.65006 R6 1.83392 0.00000 0.00000 0.00000 0.00000 1.83392 R7 2.54775 -0.00000 0.00000 -0.00000 -0.00000 2.54774 R8 2.54093 0.00000 0.00000 0.00000 0.00000 2.54093 R9 2.72097 -0.00000 0.00000 -0.00000 -0.00000 2.72097 R10 2.49165 0.00000 0.00000 0.00000 0.00000 2.49165 R11 2.56303 -0.00000 0.00000 -0.00000 -0.00000 2.56303 R12 2.48691 -0.00000 0.00000 -0.00000 -0.00000 2.48691 R13 2.45779 0.00000 0.00000 -0.00000 -0.00000 2.45779 R14 2.60049 0.00000 0.00000 0.00000 0.00000 2.60049 R15 2.18994 0.00000 0.00000 0.00000 0.00000 2.18994 R16 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R17 2.03596 0.00000 0.00000 0.00000 0.00000 2.03596 R18 2.92436 0.00000 0.00000 0.00000 0.00000 2.92436 R19 2.05397 0.00000 0.00000 -0.00000 -0.00000 2.05397 R20 2.05527 0.00000 0.00000 -0.00000 -0.00000 2.05527 R21 2.95011 -0.00000 0.00000 -0.00000 -0.00000 2.95011 R22 2.86655 0.00000 0.00000 0.00000 0.00000 2.86655 R23 2.88940 0.00000 0.00000 0.00000 0.00000 2.88940 R24 2.83308 -0.00000 0.00000 0.00000 0.00000 2.83308 R25 2.06002 -0.00000 0.00000 0.00000 0.00000 2.06002 R26 2.05621 0.00000 0.00000 0.00000 0.00000 2.05621 R27 2.05719 -0.00000 0.00000 -0.00000 -0.00000 2.05719 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58350 0.00000 0.00000 0.00000 0.00000 2.58350 R30 2.03345 -0.00000 0.00000 -0.00000 -0.00000 2.03345 R31 2.77062 0.00000 0.00000 0.00000 0.00000 2.77062 R32 2.69818 0.00000 0.00000 0.00000 0.00000 2.69818 R33 2.64210 0.00000 0.00000 0.00000 0.00000 2.64210 R34 2.64100 0.00000 0.00000 0.00000 0.00000 2.64100 R35 2.61008 0.00000 0.00000 -0.00000 -0.00000 2.61008 R36 2.04280 -0.00000 0.00000 -0.00000 -0.00000 2.04280 R37 2.64216 0.00000 0.00000 0.00000 0.00000 2.64216 R38 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R39 2.63992 0.00000 0.00000 -0.00000 -0.00000 2.63992 R40 2.61246 0.00000 0.00000 0.00000 0.00000 2.61246 R41 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R42 2.04052 -0.00000 0.00000 -0.00000 -0.00000 2.04052 R43 2.62831 0.00000 0.00000 0.00000 0.00000 2.62831 R44 2.62607 0.00000 0.00000 -0.00000 -0.00000 2.62607 R45 2.61276 -0.00000 0.00000 -0.00000 -0.00000 2.61276 R46 2.03734 0.00000 0.00000 0.00000 0.00000 2.03734 R47 2.61238 0.00000 0.00000 0.00000 0.00000 2.61238 R48 2.62243 -0.00000 0.00000 -0.00000 -0.00000 2.62243 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60803 0.00000 0.00000 0.00000 0.00000 2.60803 R51 2.04075 -0.00000 0.00000 -0.00000 -0.00000 2.04074 A1 1.56128 -0.00000 0.00000 -0.00000 -0.00000 1.56128 A2 1.86094 0.00000 0.00000 -0.00000 -0.00000 1.86094 A3 1.91584 -0.00000 0.00000 -0.00000 -0.00000 1.91584 A4 2.12337 0.00000 0.00000 0.00000 0.00000 2.12337 A5 2.24138 0.00000 0.00000 -0.00000 -0.00000 2.24138 A6 1.78269 0.00000 0.00000 0.00000 0.00000 1.78269 A7 1.78443 -0.00000 0.00000 -0.00000 -0.00000 1.78443 A8 1.95915 -0.00000 0.00000 0.00000 0.00000 1.95915 A9 2.01394 0.00000 0.00000 -0.00000 -0.00000 2.01394 A10 2.12032 -0.00000 0.00000 -0.00000 -0.00000 2.12032 A11 2.14890 -0.00000 0.00000 0.00000 0.00000 2.14890 A12 1.92785 0.00000 0.00000 -0.00000 -0.00000 1.92785 A13 2.13772 -0.00000 0.00000 -0.00000 -0.00000 2.13772 A14 2.21756 0.00000 0.00000 0.00000 0.00000 2.21756 A15 1.97336 -0.00000 0.00000 -0.00000 -0.00000 1.97336 A16 1.88252 0.00000 0.00000 0.00000 0.00000 1.88252 A17 1.88178 0.00000 0.00000 0.00000 0.00000 1.88178 A18 1.92858 0.00000 0.00000 0.00000 0.00000 1.92858 A19 1.89594 0.00000 0.00000 0.00000 0.00000 1.89594 A20 1.90001 -0.00000 0.00000 -0.00000 -0.00000 1.90001 A21 1.91750 -0.00000 0.00000 0.00000 0.00000 1.91750 A22 1.92777 -0.00000 0.00000 0.00000 0.00000 1.92777 A23 1.86460 0.00000 0.00000 -0.00000 -0.00000 1.86460 A24 1.90196 0.00000 0.00000 0.00000 0.00000 1.90197 A25 1.93875 -0.00000 0.00000 -0.00000 -0.00000 1.93874 A26 1.91326 -0.00000 0.00000 -0.00000 -0.00000 1.91326 A27 1.93988 -0.00000 0.00000 0.00000 0.00000 1.93988 A28 1.91813 0.00000 0.00000 0.00000 0.00000 1.91813 A29 1.87935 0.00000 0.00000 -0.00000 -0.00000 1.87935 A30 1.91655 0.00000 0.00000 -0.00000 -0.00000 1.91655 A31 1.91307 -0.00000 0.00000 -0.00000 -0.00000 1.91307 A32 1.89601 -0.00000 0.00000 -0.00000 -0.00000 1.89601 A33 1.91589 -0.00000 0.00000 -0.00000 -0.00000 1.91589 A34 1.92905 0.00000 0.00000 0.00000 0.00000 1.92905 A35 1.92775 -0.00000 0.00000 -0.00000 -0.00000 1.92775 A36 1.89987 0.00000 0.00000 0.00000 0.00000 1.89987 A37 1.89542 0.00000 0.00000 0.00000 0.00000 1.89543 A38 1.89522 -0.00000 0.00000 -0.00000 -0.00000 1.89522 A39 1.98525 0.00000 0.00000 -0.00000 -0.00000 1.98525 A40 2.14614 -0.00000 0.00000 -0.00000 -0.00000 2.14614 A41 2.15178 -0.00000 0.00000 0.00000 0.00000 2.15178 A42 1.92914 0.00000 0.00000 0.00000 0.00000 1.92914 A43 2.10859 -0.00000 0.00000 -0.00000 -0.00000 2.10859 A44 2.24521 0.00000 0.00000 0.00000 0.00000 2.24521 A45 1.98991 -0.00000 0.00000 -0.00000 -0.00000 1.98990 A46 2.08527 -0.00000 0.00000 -0.00000 -0.00000 2.08527 A47 2.20796 0.00000 0.00000 0.00000 0.00000 2.20796 A48 2.11620 0.00000 0.00000 0.00000 0.00000 2.11620 A49 2.09149 -0.00000 0.00000 0.00000 0.00000 2.09149 A50 2.07549 -0.00000 0.00000 -0.00000 -0.00000 2.07549 A51 2.10840 0.00000 0.00000 0.00000 0.00000 2.10841 A52 2.09659 0.00000 0.00000 0.00000 0.00000 2.09659 A53 2.07806 -0.00000 0.00000 -0.00000 -0.00000 2.07805 A54 2.09106 0.00000 0.00000 0.00000 0.00000 2.09106 A55 2.10181 -0.00000 0.00000 -0.00000 -0.00000 2.10181 A56 2.09028 0.00000 0.00000 -0.00000 -0.00000 2.09028 A57 2.09400 -0.00000 0.00000 -0.00000 -0.00000 2.09400 A58 2.09695 0.00000 0.00000 0.00000 0.00000 2.09695 A59 2.09223 -0.00000 0.00000 -0.00000 -0.00000 2.09222 A60 2.09169 -0.00000 0.00000 0.00000 0.00000 2.09169 A61 2.09049 0.00000 0.00000 0.00000 0.00000 2.09049 A62 2.10100 -0.00000 0.00000 -0.00000 -0.00000 2.10100 A63 2.10747 0.00000 0.00000 0.00000 0.00000 2.10747 A64 2.08015 0.00000 0.00000 0.00000 0.00000 2.08015 A65 2.09555 -0.00000 0.00000 -0.00000 -0.00000 2.09555 A66 2.10181 -0.00000 0.00000 -0.00000 -0.00000 2.10180 A67 2.13590 0.00000 0.00000 0.00000 0.00000 2.13590 A68 2.04547 -0.00000 0.00000 -0.00000 -0.00000 2.04547 A69 2.08975 0.00000 0.00000 0.00000 0.00000 2.08975 A70 2.08893 -0.00000 0.00000 -0.00000 -0.00000 2.08893 A71 2.10449 -0.00000 0.00000 -0.00000 -0.00000 2.10449 A72 2.07042 0.00000 0.00000 0.00000 0.00000 2.07042 A73 2.07429 0.00000 0.00000 0.00000 0.00000 2.07429 A74 2.13847 -0.00000 0.00000 -0.00000 -0.00000 2.13847 A75 2.06400 0.00000 0.00000 0.00000 0.00000 2.06400 A76 2.09697 -0.00000 0.00000 -0.00000 -0.00000 2.09697 A77 2.12219 -0.00000 0.00000 -0.00000 -0.00000 2.12219 A78 2.07743 0.00000 0.00000 -0.00000 -0.00000 2.07743 A79 2.12314 -0.00000 0.00000 -0.00000 -0.00000 2.12314 A80 2.08261 0.00000 0.00000 0.00000 0.00000 2.08261 A81 2.07537 0.00000 0.00000 0.00000 0.00000 2.07537 A82 2.05636 -0.00000 0.00000 -0.00000 -0.00000 2.05636 A83 2.15123 0.00000 0.00000 0.00000 0.00000 2.15123 A84 3.14006 0.00000 0.00000 0.00000 0.00000 3.14006 A85 3.14321 0.00000 0.00000 0.00000 0.00000 3.14322 D1 -0.00011 -0.00000 0.00000 -0.00000 -0.00000 -0.00011 D2 3.13486 -0.00000 0.00000 -0.00001 -0.00001 3.13485 D3 0.00582 0.00000 0.00000 0.00000 0.00000 0.00582 D4 -3.11403 0.00000 0.00000 -0.00001 -0.00001 -3.11403 D5 1.19292 0.00000 0.00000 -0.00001 -0.00001 1.19292 D6 -0.90578 -0.00000 0.00000 -0.00001 -0.00001 -0.90579 D7 -2.98556 -0.00000 0.00000 -0.00001 -0.00001 -2.98557 D8 0.00637 -0.00000 0.00000 -0.00000 -0.00000 0.00637 D9 3.07665 -0.00000 0.00000 0.00000 0.00000 3.07666 D10 -0.00848 0.00000 0.00000 0.00000 0.00000 -0.00848 D11 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0.00000 0.00000 0.00000 -0.00302 D121 3.11986 0.00000 0.00000 0.00000 0.00000 3.11986 D122 0.00151 0.00000 0.00000 0.00000 0.00000 0.00151 D123 -0.01739 0.00000 0.00000 0.00000 0.00000 -0.01739 D124 -3.13574 -0.00000 0.00000 -0.00000 -0.00000 -3.13574 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 0.000047 0.000004 NO Predicted change in Energy=-1.970593D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901160 8.086270 6.690732 2 9 0 -1.728362 11.014393 3.034134 3 9 0 2.309219 9.219927 -0.088463 4 8 0 1.183018 8.321551 4.465787 5 7 0 1.082118 11.276526 4.991509 6 7 0 2.353315 11.065649 5.388063 7 7 0 2.189135 12.999824 4.228905 8 7 0 -0.473194 7.322546 6.508633 9 7 0 3.562771 4.013022 12.045131 10 6 0 2.973067 12.125768 4.907890 11 6 0 1.006486 12.426890 4.299480 12 6 0 0.044196 10.308587 5.234527 13 6 0 0.064048 9.132850 4.228538 14 6 0 -1.251574 8.307425 4.386447 15 6 0 -1.243554 7.077589 3.477986 16 6 0 -1.419513 7.883125 5.814513 17 6 0 -2.169799 7.365883 8.062210 18 6 0 -0.873575 7.026027 7.791395 19 6 0 2.812871 4.525996 11.325770 20 6 0 0.072002 6.389153 8.713282 21 6 0 -0.186758 6.321704 10.085609 22 6 0 0.705699 5.710446 10.944433 23 6 0 1.886745 5.156839 10.440910 24 6 0 2.159089 5.225071 9.072427 25 6 0 1.257305 5.835990 8.221105 26 6 0 0.181198 9.636754 2.802572 27 6 0 1.215621 9.197564 1.983107 28 6 0 1.303573 9.659250 0.682828 29 6 0 0.394436 10.553034 0.148336 30 6 0 -0.638783 11.002668 0.958327 31 6 0 -0.723224 10.538860 2.255422 32 1 0 4.028643 12.277089 5.059648 33 1 0 0.081402 12.794391 3.887269 34 1 0 1.035044 7.887694 5.321170 35 1 0 -2.084298 8.956786 4.115802 36 1 0 -2.728259 7.215755 8.969668 37 1 0 -1.085774 6.764754 10.490631 38 1 0 0.501005 5.664345 12.004116 39 1 0 3.072654 4.797778 8.685259 40 1 0 1.460770 5.884283 7.161750 41 1 0 1.945476 8.504553 2.369596 42 1 0 0.500676 10.889583 -0.871970 43 1 0 -1.373823 11.707999 0.599938 44 1 0 -0.910508 10.826679 5.195706 45 1 0 0.187965 9.910932 6.236566 46 1 0 -0.384000 6.452766 3.711910 47 1 0 -2.151534 6.493608 3.618082 48 1 0 -1.181213 7.376840 2.433268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829085 0.000000 3 F 8.625004 5.410432 0.000000 4 O 4.656850 4.216297 4.776672 0.000000 5 N 5.378809 3.434942 5.616181 3.003072 0.000000 6 N 6.179252 4.712080 5.779357 3.122541 1.348208 7 N 7.490975 4.551505 5.739487 4.791098 2.185591 8 N 2.551755 5.222769 7.406993 2.813231 4.511609 9 N 9.329702 12.578288 13.263007 9.037317 10.424284 10 C 7.348647 5.181655 5.817916 4.227505 2.074583 11 C 6.311003 3.328008 5.588897 4.112496 1.344605 12 C 3.966654 2.912362 5.886402 2.415821 1.439876 13 C 3.993768 2.859989 4.866710 1.402351 2.492777 14 C 2.842494 3.063291 5.791090 2.435926 3.824628 15 C 3.753242 3.991299 5.470956 2.900249 5.032948 16 C 1.733293 4.198896 7.108840 2.963857 4.295423 17 C 1.713126 6.228004 9.483277 5.008887 5.941153 18 C 2.539031 6.266518 8.776989 4.119178 5.452599 19 C 8.173695 11.466181 12.351978 8.007623 9.417432 20 C 3.976256 7.542338 9.512577 4.796846 6.225619 21 C 4.691148 8.609365 10.869284 6.120300 7.218736 22 C 6.062009 9.830022 11.688136 7.001326 8.158446 23 C 6.750514 10.111393 11.294019 6.797995 8.233709 24 C 6.282122 9.224397 9.995165 5.635782 7.377931 25 C 4.969772 7.914211 9.033630 4.503992 6.329329 26 C 5.198337 2.365994 3.613904 2.345141 2.879575 27 C 6.351739 3.615600 2.342618 2.632899 3.659288 28 C 7.499930 4.069114 1.341349 4.014318 4.607533 29 C 7.729735 3.612056 2.345132 4.923592 4.944964 30 C 6.817931 2.344418 3.600646 4.775942 4.393525 31 C 5.516391 1.357507 4.053282 3.665506 3.359997 32 H 8.261087 6.232192 6.229422 4.908821 3.112520 33 H 6.238708 2.677961 5.791926 4.642687 2.127133 34 H 4.172389 4.758486 5.715111 0.970468 3.405153 35 H 2.838190 2.351689 6.086713 3.346844 4.021721 36 H 2.445658 7.117584 10.556639 6.066781 6.843580 37 H 4.413759 8.606491 11.378536 6.623427 7.436140 38 H 6.758144 10.679591 12.733510 8.021989 9.000607 39 H 7.104842 9.676325 9.854767 5.813058 7.718821 40 H 4.908873 7.316133 8.025707 3.644947 5.824912 41 H 6.506693 4.498666 2.585754 2.238045 3.911988 42 H 8.753599 4.499093 2.583111 5.962552 5.904929 43 H 7.248961 2.555797 4.497688 5.740231 5.050120 44 H 3.702383 2.318731 6.393022 3.345340 2.052953 45 H 3.616400 3.891722 6.706951 2.579132 2.052930 46 H 4.228216 4.803658 5.417881 2.552692 5.201493 47 H 3.541142 4.577944 6.408558 3.896052 5.934569 48 H 4.646235 3.727224 4.683931 3.257790 5.184092 6 7 8 9 10 6 N 0.000000 7 N 2.260892 0.000000 8 N 4.822411 6.672079 0.000000 9 N 9.773377 11.989281 7.608861 0.000000 10 C 1.318526 1.356297 6.124544 10.821489 0.000000 11 C 2.202711 1.316014 5.755356 11.718484 2.080451 12 C 2.434902 3.585358 3.287473 9.919619 3.462243 13 C 3.212625 4.412424 2.960517 9.977616 4.228649 14 C 4.648254 5.820817 2.465672 10.013753 5.718325 15 C 5.700042 6.886225 3.136603 10.290204 6.731168 16 C 4.954246 6.458877 1.300604 8.866874 6.173876 17 C 6.426344 8.089241 2.300858 7.743881 7.684746 18 C 5.701524 7.599853 1.376120 6.844971 7.008467 19 C 8.845034 11.070695 6.467126 1.158867 9.948437 20 C 6.175037 8.263949 2.455389 5.378911 7.470337 21 C 7.143103 9.194733 3.725384 4.819617 8.395262 22 C 7.890887 10.021673 4.864667 3.500806 9.095998 23 C 7.788645 10.009638 5.071725 2.586678 8.964395 24 C 6.908301 9.160098 4.230999 3.503763 8.100960 25 C 6.047868 8.253877 2.852549 4.823024 7.313176 26 C 3.666688 4.168511 4.417994 11.335179 4.292096 27 C 4.046951 4.522004 5.181522 11.559970 4.496370 28 C 5.021867 4.951598 6.523579 12.887427 5.169339 29 C 5.617358 5.085152 7.186251 13.940725 5.637036 30 C 5.345950 4.762608 6.661578 13.763191 5.468625 31 C 4.422221 4.293345 5.338258 12.521769 4.818343 32 H 2.093362 2.143891 6.849349 10.830919 1.077111 33 H 3.225294 2.145101 6.092636 12.481310 3.138543 34 H 3.441179 5.353395 2.001060 8.161749 4.678462 35 H 5.075269 5.883976 3.315424 10.918079 6.020530 36 H 7.312454 8.950478 3.339673 7.700197 8.550520 37 H 7.507412 9.423923 4.067271 5.621162 8.739661 38 H 8.739411 10.821873 5.822288 3.478931 9.910475 39 H 7.118649 9.376207 4.866743 3.484938 8.244870 40 H 5.548798 7.730654 2.497074 5.636261 6.806105 41 H 3.979534 4.870715 4.937482 10.789136 4.540053 42 H 6.530795 5.772602 8.255027 14.950418 6.406844 43 H 6.101664 5.247179 7.413231 14.648381 6.134202 44 H 3.278208 3.907051 3.767488 10.646631 4.105195 45 H 2.596550 4.192450 2.685310 8.939468 3.798378 46 H 5.619704 7.053529 2.930211 9.537920 6.699494 47 H 6.658083 7.845085 3.443726 10.479586 7.723107 48 H 5.901780 6.797169 4.136767 11.234258 6.777470 11 12 13 14 15 11 C 0.000000 12 C 2.507493 0.000000 13 C 3.426941 1.547503 0.000000 14 C 4.698552 2.530397 1.561129 0.000000 15 C 5.861104 3.896547 2.548969 1.529006 0.000000 16 C 5.369040 2.891659 2.505610 1.499202 2.477742 17 C 7.061212 4.642960 4.775907 3.903956 4.685739 18 C 6.700553 4.260878 4.244030 3.657668 4.329554 19 C 10.726411 8.843481 8.896620 8.886682 9.195266 20 C 7.537185 5.240656 5.257458 4.914582 5.441778 21 C 8.495670 6.283436 6.501594 6.128407 6.734156 22 C 9.452856 7.360946 7.564907 7.320000 7.836868 23 C 9.557492 7.552610 7.597661 7.512108 7.872125 24 C 8.716404 6.711511 6.566825 6.564445 6.804966 25 C 7.673461 5.513203 5.313543 5.206445 5.503911 26 C 3.272108 2.526763 1.516911 2.515673 3.005898 27 C 3.979682 3.630198 2.524335 3.557449 3.574422 28 C 4.563799 4.767141 3.792832 4.698191 4.578836 29 C 4.595425 5.104092 4.332911 5.070867 5.084122 30 C 3.987308 4.385669 3.832032 4.403618 4.703262 31 C 3.276389 3.084967 2.547518 3.130451 3.707533 32 H 3.119892 4.447628 5.127865 6.640190 7.571823 33 H 1.077384 2.827669 3.677452 4.707321 5.882588 34 H 4.652844 2.617252 1.920180 2.505694 3.040658 35 H 4.650623 2.758513 2.158494 1.090113 2.155236 36 H 7.931891 5.586001 5.826710 4.937435 5.690519 37 H 8.646831 6.439116 6.792921 6.298284 7.021392 38 H 10.263963 8.222226 8.525320 8.251442 8.816782 39 H 9.039217 7.172735 6.907020 7.035365 7.137428 40 H 7.155743 5.029447 4.594317 4.575012 4.723077 41 H 4.471117 3.882941 2.718491 3.785192 3.665332 42 H 5.418768 6.151035 5.412202 6.114643 6.041171 43 H 4.457498 5.044655 4.676066 5.090825 5.453515 44 H 2.653066 1.086915 2.180420 2.667933 4.137288 45 H 3.279073 1.087603 2.157068 2.840149 4.205572 46 H 6.161886 4.167622 2.765954 2.155793 1.088097 47 H 6.755829 4.689157 3.499580 2.165697 1.088619 48 H 5.811348 4.236014 2.803076 2.164681 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.425409 0.000000 18 C 2.222775 1.367128 0.000000 19 C 7.717341 6.598696 5.686110 0.000000 20 C 3.586005 2.530527 1.466151 4.220049 0.000000 21 C 4.711686 3.019422 2.496238 3.709493 1.398137 22 C 5.962646 4.395017 3.763843 2.447144 2.416662 23 C 6.306150 5.195540 4.258305 1.427813 2.792237 24 C 5.521381 4.933851 3.752537 2.448202 2.416610 25 C 4.140991 3.756443 2.478203 3.711444 1.397559 26 C 3.835267 6.192562 5.728594 10.280586 6.745022 27 C 4.832324 7.195249 6.543433 10.566934 7.381753 28 C 6.074867 8.472256 7.887050 11.912199 8.757767 29 C 6.521072 8.908570 8.512577 12.927066 9.528911 30 C 5.824399 8.126215 7.909464 12.702168 9.051467 31 C 4.494983 6.773415 6.558170 11.442452 7.717279 32 H 7.039825 8.459078 7.685559 10.041007 7.979463 33 H 5.485212 7.208796 7.030520 11.452449 8.019823 34 H 2.503649 4.249306 3.238411 7.107525 3.831383 35 H 2.116673 4.255869 4.324773 9.777413 5.690271 36 H 3.480403 1.076056 2.205488 6.594706 2.930950 37 H 4.819566 2.726480 2.720141 4.572628 2.154180 38 H 6.850005 5.056388 4.635803 2.664717 3.396908 39 H 6.159555 5.870832 4.619178 2.667143 3.396641 40 H 3.755855 4.023307 2.673798 4.583905 2.142620 41 H 4.855592 7.116032 6.287209 9.838411 6.944578 42 H 7.578586 9.968323 9.584859 13.950854 10.597862 43 H 6.467112 8.670239 8.595822 13.570300 9.808510 44 H 3.050658 4.666880 4.602599 9.546719 5.747199 45 H 2.621853 3.920370 3.444856 7.860513 4.307028 46 H 2.745752 4.790404 4.148556 8.479581 5.022520 47 H 2.700171 4.528958 4.396953 9.376847 5.560223 48 H 3.427233 5.715103 5.378405 10.156604 6.479556 21 22 23 24 25 21 C 0.000000 22 C 1.381194 0.000000 23 C 2.404696 1.398172 0.000000 24 C 2.780672 2.419160 1.396987 0.000000 25 C 2.407823 2.781465 2.405197 1.382456 0.000000 26 C 8.010466 9.054330 9.017911 7.917454 6.705543 27 C 8.711358 9.629402 9.397462 8.181032 7.086221 28 C 10.088240 11.011405 10.762525 9.527813 8.452519 29 C 10.816253 11.836522 11.716782 10.542323 9.389603 30 C 10.267572 11.381457 11.422407 10.346368 9.112500 31 C 8.909771 10.042625 10.138062 9.111292 7.850405 32 H 8.859824 9.423027 9.178434 8.326378 7.691741 33 H 8.965880 10.018763 10.224563 9.407298 8.281560 34 H 5.161880 6.039037 5.864700 4.735501 3.559286 35 H 6.795801 8.059343 8.379485 7.516659 6.144851 36 H 2.916141 4.237656 5.263264 5.278215 4.283553 37 H 1.081002 2.127646 3.379901 3.861484 3.391662 38 H 2.141451 1.080256 2.149756 3.396617 3.861687 39 H 3.860971 3.396955 2.148863 1.080315 2.142152 40 H 3.384470 3.861223 3.385782 2.138433 1.079797 41 H 8.297476 9.103401 8.738235 7.465157 6.467995 42 H 11.891451 12.903212 12.758009 11.564085 10.430498 43 H 10.972659 12.136871 12.263512 11.238011 9.974242 44 H 6.688031 7.863576 8.214857 7.471907 6.225707 45 H 5.276183 6.330573 6.569913 5.821059 4.656934 46 H 6.378097 7.351727 7.219083 6.058852 4.838092 47 H 6.761568 7.902692 8.040250 7.066862 5.765454 48 H 7.788490 8.875654 8.857939 7.737322 6.466811 26 27 28 29 30 26 C 0.000000 27 C 1.390843 0.000000 28 C 2.398656 1.382612 0.000000 29 C 2.816027 2.424465 1.382412 0.000000 30 C 2.437074 2.783414 2.377692 1.387731 0.000000 31 C 1.389658 2.373258 2.711950 2.385199 1.380110 32 H 5.183493 5.182824 5.782356 6.348292 6.342701 33 H 3.340240 4.224861 4.646639 4.370502 3.508224 34 H 3.183016 3.590408 4.972397 5.854282 5.615973 35 H 2.705438 3.936474 4.874057 4.942966 4.030483 36 H 7.235969 8.264006 9.534047 9.935016 9.104296 37 H 8.304206 9.142917 10.501432 11.113287 10.441482 38 H 10.027498 10.649645 12.032246 12.824592 12.320969 39 H 8.147528 8.229552 9.529032 10.638368 10.582103 40 H 5.892433 6.152744 7.500101 8.492483 8.311946 41 H 2.140567 1.078112 2.142557 3.396468 3.861432 42 H 3.895370 3.394929 2.139103 1.079619 2.158967 43 H 3.399962 3.862727 3.372343 2.159775 1.079916 44 H 2.887011 4.182730 5.160534 5.220507 4.249728 45 H 3.444928 4.433608 5.670267 6.125476 5.453000 46 H 3.359184 3.616830 4.722793 5.487915 5.324353 47 H 3.998257 4.617603 5.529446 5.916083 5.449251 48 H 2.664537 3.043434 3.800999 4.218031 3.951747 31 32 33 34 35 31 C 0.000000 32 H 5.784925 0.000000 33 H 2.897890 4.150035 0.000000 34 H 4.418031 5.319475 5.200114 0.000000 35 H 2.795799 7.020206 4.412447 3.510863 0.000000 36 H 7.755275 9.303821 8.052712 5.284458 5.196719 37 H 9.066090 9.275703 9.017939 5.699315 6.814726 38 H 10.967984 10.217546 10.811885 7.063304 8.930256 39 H 9.418679 8.366544 9.793576 5.001653 8.048070 40 H 7.106825 7.202830 7.770101 2.753658 5.593351 41 H 3.357589 5.080157 4.917400 3.149792 4.415068 42 H 3.376613 7.039589 5.143387 6.903033 5.941015 43 H 2.128566 7.028479 3.755592 6.533559 4.520536 44 H 2.960267 5.149505 2.562769 3.526831 2.457737 45 H 4.132077 4.662043 3.720872 2.376759 3.251339 46 H 4.351160 7.430380 6.361097 2.581167 3.053565 47 H 4.501220 8.586114 6.690167 3.872759 2.513861 48 H 3.199962 7.619245 5.749623 3.675968 2.478450 36 37 38 39 40 36 H 0.000000 37 H 2.283525 0.000000 38 H 4.694987 2.453448 0.000000 39 H 6.291112 4.941749 4.287088 0.000000 40 H 4.752825 4.282705 4.941461 2.469766 0.000000 41 H 8.189368 8.841187 10.147771 7.409339 5.483201 42 H 10.990035 12.191789 13.895924 11.621781 9.513961 43 H 9.595162 11.060942 13.042086 11.527997 9.219976 44 H 5.530442 6.675791 8.660053 8.024351 5.823707 45 H 4.820601 5.442235 7.169110 6.360965 4.323181 46 H 5.807041 6.822088 8.376487 6.278666 3.953195 47 H 5.430799 6.959978 8.834546 7.472902 5.096822 48 H 6.718915 8.081142 9.867301 7.989639 5.618393 41 42 43 44 45 41 H 0.000000 42 H 4.275929 0.000000 43 H 4.940800 2.519933 0.000000 44 H 4.640669 6.229934 4.702389 0.000000 45 H 4.474394 7.182396 6.118840 1.768791 0.000000 46 H 3.382025 6.440492 6.187211 4.648653 4.319715 47 H 4.731608 6.820512 6.074858 4.775411 4.899777 48 H 3.324450 5.108102 4.707136 4.427836 4.770884 46 47 48 46 H 0.000000 47 H 1.770494 0.000000 48 H 1.767593 1.767883 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393420 0.0703520 0.0656438 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.7055187710 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.6656962240 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65150.chk" B after Tr= -0.000024 -0.000016 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= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3563 3314. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2388 617. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54787844 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 -0.000000335 0.000000542 -0.000000615 2 9 0.000000990 0.000001056 0.000000252 3 9 0.000001065 0.000000744 0.000000411 4 8 0.000000124 -0.000000037 0.000000107 5 7 0.000000651 0.000000181 0.000000673 6 7 0.000000812 -0.000000571 0.000000865 7 7 0.000001192 -0.000000192 0.000001173 8 7 -0.000000550 -0.000000061 -0.000000261 9 7 -0.000002077 -0.000002252 -0.000000502 10 6 0.000000996 -0.000000575 0.000001346 11 6 0.000001027 0.000000013 0.000001014 12 6 0.000000419 -0.000000035 0.000000351 13 6 0.000000317 0.000000581 0.000000091 14 6 0.000000161 0.000000579 -0.000000318 15 6 -0.000000016 0.000000855 -0.000000514 16 6 -0.000000188 0.000000338 -0.000000421 17 6 -0.000000503 0.000000012 -0.000000647 18 6 -0.000000695 -0.000000277 -0.000000496 19 6 -0.000001892 -0.000002039 -0.000000546 20 6 -0.000001037 -0.000000642 -0.000000578 21 6 -0.000001194 -0.000000891 -0.000000695 22 6 -0.000001453 -0.000001327 -0.000000591 23 6 -0.000001657 -0.000001404 -0.000000555 24 6 -0.000001448 -0.000001238 -0.000000524 25 6 -0.000001130 -0.000000896 -0.000000371 26 6 0.000000737 0.000000582 0.000000195 27 6 0.000000696 0.000000553 0.000000300 28 6 0.000000858 0.000000894 0.000000482 29 6 0.000001366 0.000001160 0.000000439 30 6 0.000001301 0.000001232 0.000000433 31 6 0.000000956 0.000000987 0.000000288 32 1 0.000001031 -0.000000805 0.000001413 33 1 0.000001378 0.000000425 0.000000945 34 1 -0.000000138 -0.000000128 -0.000000063 35 1 0.000000278 0.000000904 -0.000000267 36 1 -0.000000851 -0.000000055 -0.000000714 37 1 -0.000001208 -0.000000739 -0.000000601 38 1 -0.000001676 -0.000001505 -0.000000619 39 1 -0.000001427 -0.000001417 -0.000000402 40 1 -0.000000923 -0.000000675 -0.000000411 41 1 0.000000452 0.000000323 0.000000236 42 1 0.000001538 0.000001385 0.000000569 43 1 0.000001506 0.000001523 0.000000465 44 1 0.000000637 0.000000358 0.000000319 45 1 0.000000239 -0.000000120 0.000000263 46 1 -0.000000277 0.000000579 -0.000000589 47 1 -0.000000253 0.000001023 -0.000000833 48 1 0.000000199 0.000001049 -0.000000494 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002252 RMS 0.000000861 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 0.000000047 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= 3.87D-11 DEPred=-1.97D-11 R=-1.96D+00 Trust test=-1.96D+00 RLast= 1.38D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 -1 ITU= -1 -1 -1 0 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00173 0.00196 0.00310 0.00371 0.00691 Eigenvalues --- 0.00860 0.01142 0.01376 0.01700 0.01776 Eigenvalues --- 0.01839 0.01878 0.01945 0.02113 0.02127 Eigenvalues --- 0.02183 0.02194 0.02222 0.02231 0.02237 Eigenvalues --- 0.02247 0.02257 0.02267 0.02281 0.02296 Eigenvalues --- 0.02310 0.02319 0.02320 0.02335 0.02404 Eigenvalues --- 0.02503 0.02589 0.02658 0.03770 0.04565 Eigenvalues --- 0.04861 0.05001 0.05392 0.05463 0.05590 Eigenvalues --- 0.05706 0.06019 0.06601 0.06758 0.07133 Eigenvalues --- 0.07617 0.08081 0.08322 0.09526 0.12798 Eigenvalues --- 0.15292 0.15551 0.15887 0.15922 0.15996 Eigenvalues --- 0.16001 0.16001 0.16003 0.16006 0.16021 Eigenvalues --- 0.16031 0.16130 0.16233 0.16700 0.17182 Eigenvalues --- 0.19021 0.19625 0.20968 0.22059 0.22245 Eigenvalues --- 0.22712 0.23006 0.23139 0.23777 0.24111 Eigenvalues --- 0.24488 0.24647 0.24897 0.25001 0.25008 Eigenvalues --- 0.25607 0.25786 0.26023 0.26425 0.27438 Eigenvalues --- 0.29720 0.29863 0.30634 0.30965 0.32535 Eigenvalues --- 0.33769 0.34294 0.34803 0.34988 0.35047 Eigenvalues --- 0.35136 0.35329 0.35526 0.35894 0.35955 Eigenvalues --- 0.35992 0.36022 0.36034 0.36084 0.36179 Eigenvalues --- 0.36504 0.36575 0.36637 0.37341 0.38356 Eigenvalues --- 0.39233 0.41306 0.41933 0.42929 0.43212 Eigenvalues --- 0.43499 0.44250 0.46140 0.46472 0.47200 Eigenvalues --- 0.47266 0.47540 0.48007 0.48353 0.48635 Eigenvalues --- 0.48856 0.50051 0.51082 0.52332 0.52822 Eigenvalues --- 0.53079 0.53695 0.54955 0.56202 0.60955 Eigenvalues --- 0.64658 0.68365 1.29424 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 205 204 203 202 201 200 199 198 197 196 RFO step: Lambda=-4.81091011D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.41714 0.58286 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002776 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27545 0.00000 0.00000 -0.00000 0.00000 3.27545 R2 3.23734 0.00000 0.00000 0.00000 0.00000 3.23734 R3 2.56532 -0.00000 -0.00000 0.00000 -0.00000 2.56532 R4 2.53478 0.00000 0.00000 -0.00000 0.00000 2.53478 R5 2.65006 0.00000 0.00000 -0.00000 0.00000 2.65006 R6 1.83392 -0.00000 -0.00000 0.00000 -0.00000 1.83392 R7 2.54774 0.00000 0.00000 -0.00000 0.00000 2.54775 R8 2.54093 -0.00000 -0.00000 0.00000 -0.00000 2.54093 R9 2.72097 0.00000 0.00000 -0.00000 0.00000 2.72097 R10 2.49165 -0.00000 -0.00000 0.00000 -0.00000 2.49165 R11 2.56303 0.00000 0.00000 0.00000 0.00000 2.56303 R12 2.48691 -0.00000 0.00000 -0.00000 0.00000 2.48691 R13 2.45779 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000175 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-2.544281D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901151 8.086282 6.690733 2 9 0 -1.728368 11.014383 3.034130 3 9 0 2.309232 9.219942 -0.088457 4 8 0 1.183024 8.321559 4.465790 5 7 0 1.082105 11.276533 4.991512 6 7 0 2.353302 11.065665 5.388068 7 7 0 2.189113 12.999837 4.228908 8 7 0 -0.473191 7.322539 6.508630 9 7 0 3.562759 4.012998 12.045127 10 6 0 2.973049 12.125787 4.907895 11 6 0 1.006467 12.426896 4.299481 12 6 0 0.044189 10.308588 5.234527 13 6 0 0.064049 9.132851 4.228538 14 6 0 -1.251568 8.307418 4.386444 15 6 0 -1.243537 7.077581 3.477986 16 6 0 -1.419509 7.883122 5.814510 17 6 0 -2.169790 7.365896 8.062213 18 6 0 -0.873570 7.026030 7.791395 19 6 0 2.812862 4.525976 11.325767 20 6 0 0.072005 6.389152 8.713281 21 6 0 -0.186733 6.321746 10.085614 22 6 0 0.705720 5.710482 10.944438 23 6 0 1.886740 5.156826 10.440907 24 6 0 2.159062 5.225016 9.072418 25 6 0 1.257283 5.835941 8.221096 26 6 0 0.181200 9.636755 2.802573 27 6 0 1.215629 9.197572 1.983111 28 6 0 1.303582 9.659258 0.682832 29 6 0 0.394440 10.553037 0.148337 30 6 0 -0.638784 11.002664 0.958325 31 6 0 -0.723226 10.538856 2.255420 32 1 0 4.028624 12.277114 5.059656 33 1 0 0.081382 12.794392 3.887267 34 1 0 1.035048 7.887698 5.321171 35 1 0 -2.084295 8.956774 4.115795 36 1 0 -2.728248 7.215773 8.969674 37 1 0 -1.085728 6.764836 10.490640 38 1 0 0.501044 5.664414 12.004126 39 1 0 3.072608 4.797685 8.685245 40 1 0 1.460730 5.884202 7.161736 41 1 0 1.945487 8.504566 2.369601 42 1 0 0.500680 10.889587 -0.871968 43 1 0 -1.373828 11.707990 0.599935 44 1 0 -0.910518 10.826674 5.195704 45 1 0 0.187958 9.910933 6.236566 46 1 0 -0.383984 6.452760 3.711918 47 1 0 -2.151517 6.493597 3.618076 48 1 0 -1.181188 7.376829 2.433268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829073 0.000000 3 F 8.625004 5.410432 0.000000 4 O 4.656846 4.216297 4.776672 0.000000 5 N 5.378790 3.434942 5.616181 3.003072 0.000000 6 N 6.179234 4.712080 5.779356 3.122542 1.348209 7 N 7.490954 4.551504 5.739483 4.791098 2.185591 8 N 2.551755 5.222770 7.406994 2.813234 4.511614 9 N 9.329700 12.578295 13.263011 9.037322 10.424302 10 C 7.348628 5.181654 5.817913 4.227505 2.074583 11 C 6.310982 3.328007 5.588895 4.112496 1.344604 12 C 3.966637 2.912362 5.886402 2.415820 1.439876 13 C 3.993761 2.859988 4.866710 1.402351 2.492777 14 C 2.842495 3.063290 5.791091 2.435926 3.824628 15 C 3.753253 3.991300 5.470959 2.900247 5.032948 16 C 1.733293 4.198893 7.108841 2.963857 4.295421 17 C 1.713126 6.227995 9.483277 5.008883 5.941137 18 C 2.539030 6.266515 8.776989 4.119177 5.452595 19 C 8.173693 11.466187 12.351982 8.007627 9.417448 20 C 3.976255 7.542338 9.512578 4.796846 6.225621 21 C 4.691147 8.609350 10.869273 6.120286 7.218707 22 C 6.062009 9.830012 11.688127 7.001315 8.158426 23 C 6.750512 10.111396 11.294021 6.797998 8.233721 24 C 6.282119 9.224414 9.995180 5.635801 7.377974 25 C 4.969770 7.914227 9.033644 4.504013 6.329372 26 C 5.198331 2.365994 3.613904 2.345141 2.879575 27 C 6.351736 3.615600 2.342618 2.632899 3.659288 28 C 7.499928 4.069113 1.341349 4.014318 4.607532 29 C 7.729731 3.612056 2.345132 4.923592 4.944964 30 C 6.817925 2.344418 3.600646 4.775942 4.393524 31 C 5.516383 1.357507 4.053282 3.665506 3.359997 32 H 8.261069 6.232191 6.229420 4.908822 3.112520 33 H 6.238688 2.677960 5.791924 4.642687 2.127133 34 H 4.172386 4.758486 5.715111 0.970468 3.405157 35 H 2.838190 2.351688 6.086712 3.346844 4.021722 36 H 2.445659 7.117575 10.556639 6.066777 6.843561 37 H 4.413759 8.606461 11.378514 6.623400 7.436082 38 H 6.758144 10.679573 12.733494 8.021971 9.000570 39 H 7.104839 9.676353 9.854793 5.813090 7.718889 40 H 4.908870 7.316162 8.025735 3.644990 5.824986 41 H 6.506692 4.498666 2.585754 2.238046 3.911988 42 H 8.753595 4.499093 2.583111 5.962552 5.904929 43 H 7.248953 2.555797 4.497688 5.740231 5.050120 44 H 3.702361 2.318732 6.393022 3.345339 2.052953 45 H 3.616381 3.891722 6.706950 2.579131 2.052930 46 H 4.228223 4.803662 5.417892 2.552693 5.201496 47 H 3.541161 4.577942 6.408559 3.896053 5.934569 48 H 4.646247 3.727229 4.683929 3.257784 5.184090 6 7 8 9 10 6 N 0.000000 7 N 2.260892 0.000000 8 N 4.822418 6.672084 0.000000 9 N 9.773399 11.989306 7.608861 0.000000 10 C 1.318526 1.356297 6.124550 10.821515 0.000000 11 C 2.202711 1.316014 5.755361 11.718504 2.080451 12 C 2.434902 3.585358 3.287478 9.919630 3.462243 13 C 3.212625 4.412423 2.960520 9.977622 4.228649 14 C 4.648254 5.820816 2.465671 10.013752 5.718325 15 C 5.700042 6.886224 3.136596 10.290192 6.731168 16 C 4.954244 6.458875 1.300605 8.866873 6.173874 17 C 6.426329 8.089225 2.300858 7.743879 7.684730 18 C 5.701520 7.599849 1.376120 6.844970 7.008464 19 C 8.845054 11.070717 6.467126 1.158867 9.948460 20 C 6.175041 8.263952 2.455389 5.378910 7.470341 21 C 7.143072 9.194702 3.725381 4.819617 8.395229 22 C 7.890865 10.021651 4.864664 3.500806 9.095975 23 C 7.788661 10.009654 5.071725 2.586678 8.964413 24 C 6.908353 9.160149 4.231001 3.503762 8.101016 25 C 6.047918 8.253925 2.852552 4.823024 7.313229 26 C 3.666687 4.168509 4.417995 11.335184 4.292095 27 C 4.046950 4.522001 5.181523 11.559974 4.496369 28 C 5.021866 4.951594 6.523580 12.887432 5.169337 29 C 5.617358 5.085149 7.186252 13.940730 5.637034 30 C 5.345949 4.762606 6.661578 13.763197 5.468624 31 C 4.422221 4.293343 5.338259 12.521775 4.818342 32 H 2.093362 2.143891 6.849356 10.830948 1.077111 33 H 3.225294 2.145101 6.092640 12.481328 3.138543 34 H 3.441183 5.353398 2.001062 8.161753 4.678465 35 H 5.075270 5.883975 3.315424 10.918079 6.020531 36 H 7.312436 8.950458 3.339673 7.700192 8.550501 37 H 7.507349 9.423858 4.067264 5.621163 8.739594 38 H 8.739370 10.821830 5.822284 3.478930 9.910430 39 H 7.118732 9.376289 4.866747 3.484937 8.244959 40 H 5.548886 7.730736 2.497080 5.636261 6.806195 41 H 3.979533 4.870712 4.937484 10.789140 4.540051 42 H 6.530794 5.772599 8.255028 14.950423 6.406842 43 H 6.101664 5.247177 7.413232 14.648387 6.134201 44 H 3.278208 3.907051 3.767491 10.646642 4.105195 45 H 2.596550 4.192450 2.685316 8.939480 3.798378 46 H 5.619706 7.053532 2.930199 9.537903 6.699497 47 H 6.658083 7.845084 3.443722 10.479576 7.723106 48 H 5.901777 6.797166 4.136759 11.234243 6.777467 11 12 13 14 15 11 C 0.000000 12 C 2.507492 0.000000 13 C 3.426940 1.547503 0.000000 14 C 4.698551 2.530397 1.561129 0.000000 15 C 5.861104 3.896547 2.548969 1.529006 0.000000 16 C 5.369037 2.891656 2.505609 1.499202 2.477742 17 C 7.061195 4.642946 4.775902 3.903956 4.685745 18 C 6.700549 4.260873 4.244028 3.657667 4.329552 19 C 10.726429 8.843492 8.896624 8.886681 9.195255 20 C 7.537187 5.240656 5.257458 4.914581 5.441773 21 C 8.495640 6.283413 6.501580 6.128402 6.734156 22 C 9.452836 7.360930 7.564897 7.319996 7.836866 23 C 9.557505 7.552618 7.597665 7.512106 7.872115 24 C 8.716448 6.711543 6.566843 6.564447 6.804950 25 C 7.673504 5.513235 5.313562 5.206447 5.503895 26 C 3.272107 2.526763 1.516911 2.515673 3.005900 27 C 3.979680 3.630198 2.524335 3.557449 3.574425 28 C 4.563797 4.767140 3.792832 4.698192 4.578838 29 C 4.595424 5.104092 4.332911 5.070867 5.084125 30 C 3.987306 4.385669 3.832032 4.403618 4.703265 31 C 3.276387 3.084967 2.547517 3.130451 3.707536 32 H 3.119893 4.447628 5.127865 6.640190 7.571822 33 H 1.077384 2.827669 3.677451 4.707320 5.882588 34 H 4.652846 2.617254 1.920180 2.505693 3.040653 35 H 4.650623 2.758514 2.158494 1.090113 2.155236 36 H 7.931872 5.585985 5.826704 4.937435 5.690527 37 H 8.646770 6.439069 6.792894 6.298275 7.021397 38 H 10.263925 8.222198 8.525303 8.251436 8.816783 39 H 9.039287 7.172784 6.907049 7.035369 7.137406 40 H 7.155815 5.029504 4.594354 4.575017 4.723052 41 H 4.471115 3.882941 2.718491 3.785193 3.665334 42 H 5.418767 6.151035 5.412202 6.114644 6.041174 43 H 4.457496 5.044655 4.676066 5.090824 5.453517 44 H 2.653066 1.086915 2.180419 2.667933 4.137288 45 H 3.279073 1.087603 2.157068 2.840149 4.205570 46 H 6.161889 4.167622 2.765956 2.155793 1.088097 47 H 6.755828 4.689157 3.499580 2.165697 1.088619 48 H 5.811347 4.236013 2.803073 2.164681 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.425409 0.000000 18 C 2.222775 1.367128 0.000000 19 C 7.717340 6.598693 5.686109 0.000000 20 C 3.586004 2.530527 1.466151 4.220048 0.000000 21 C 4.711683 3.019423 2.496238 3.709493 1.398137 22 C 5.962644 4.395018 3.763842 2.447144 2.416661 23 C 6.306149 5.195538 4.258304 1.427813 2.792236 24 C 5.521382 4.933847 3.752536 2.448201 2.416609 25 C 4.140992 3.756439 2.478202 3.711444 1.397559 26 C 3.835266 6.192558 5.728592 10.280590 6.745022 27 C 4.832324 7.195247 6.543433 10.566938 7.381754 28 C 6.074867 8.472254 7.887049 11.912203 8.757767 29 C 6.521071 8.908567 8.512576 12.927070 9.528911 30 C 5.824398 8.126210 7.909462 12.702173 9.051467 31 C 4.494981 6.773409 6.558168 11.442457 7.717279 32 H 7.039824 8.459063 7.685557 10.041033 7.979467 33 H 5.485209 7.208780 7.030515 11.452465 8.019825 34 H 2.503649 4.249303 3.238410 7.107529 3.831384 35 H 2.116673 4.255869 4.324773 9.777413 5.690271 36 H 3.480403 1.076056 2.205487 6.594701 2.930948 37 H 4.819560 2.726485 2.720139 4.572629 2.154179 38 H 6.850002 5.056390 4.635802 2.664717 3.396908 39 H 6.159558 5.870827 4.619178 2.667142 3.396641 40 H 3.755858 4.023301 2.673797 4.583905 2.142620 41 H 4.855594 7.116031 6.287209 9.838415 6.944579 42 H 7.578585 9.968320 9.584858 13.950859 10.597862 43 H 6.467110 8.670233 8.595819 13.570305 9.808510 44 H 3.050654 4.666864 4.602594 9.546728 5.747199 45 H 2.621850 3.920354 3.444851 7.860525 4.307030 46 H 2.745750 4.790406 4.148549 8.479564 5.022509 47 H 2.700174 4.528972 4.396956 9.376838 5.560222 48 H 3.427233 5.715109 5.378402 10.156590 6.479549 21 22 23 24 25 21 C 0.000000 22 C 1.381194 0.000000 23 C 2.404696 1.398172 0.000000 24 C 2.780672 2.419160 1.396987 0.000000 25 C 2.407824 2.781466 2.405197 1.382456 0.000000 26 C 8.010452 9.054320 9.017915 7.917471 6.705560 27 C 8.711346 9.629392 9.397464 8.181048 7.086237 28 C 10.088228 11.011396 10.762528 9.527828 8.452534 29 C 10.816240 11.836512 11.716785 10.542339 9.389618 30 C 10.267558 11.381447 11.422410 10.346384 9.112516 31 C 8.909757 10.042615 10.138065 9.111308 7.850421 32 H 8.859790 9.423003 9.178454 8.326440 7.691797 33 H 8.965853 10.018744 10.224575 9.407337 8.281597 34 H 5.161867 6.039028 5.864703 4.735519 3.559306 35 H 6.795797 8.059340 8.379485 7.516662 6.144855 36 H 2.916146 4.237657 5.263260 5.278207 4.283545 37 H 1.081002 2.127647 3.379901 3.861484 3.391662 38 H 2.141451 1.080256 2.149756 3.396617 3.861688 39 H 3.860971 3.396955 2.148863 1.080315 2.142152 40 H 3.384470 3.861224 3.385782 2.138434 1.079798 41 H 8.297464 9.103392 8.738237 7.465173 6.468012 42 H 11.891438 12.903202 12.758012 11.564100 10.430513 43 H 10.972645 12.136860 12.263515 11.238027 9.974257 44 H 6.688008 7.863560 8.214863 7.471934 6.225735 45 H 5.276156 6.330555 6.569923 5.821094 4.656971 46 H 6.378093 7.351719 7.219067 6.058828 4.838069 47 H 6.761579 7.902699 8.040242 7.066841 5.765433 48 H 7.788487 8.875649 8.857927 7.737305 6.466794 26 27 28 29 30 26 C 0.000000 27 C 1.390842 0.000000 28 C 2.398655 1.382612 0.000000 29 C 2.816027 2.424465 1.382412 0.000000 30 C 2.437074 2.783414 2.377692 1.387731 0.000000 31 C 1.389658 2.373258 2.711950 2.385199 1.380110 32 H 5.183492 5.182822 5.782354 6.348290 6.342699 33 H 3.340239 4.224860 4.646637 4.370500 3.508223 34 H 3.183017 3.590407 4.972397 5.854282 5.615973 35 H 2.705438 3.936473 4.874056 4.942964 4.030482 36 H 7.235964 8.264003 9.534045 9.935013 9.104291 37 H 8.304179 9.142893 10.501408 11.113261 10.441454 38 H 10.027481 10.649628 12.032229 12.824575 12.320951 39 H 8.147556 8.229580 9.529059 10.638395 10.582131 40 H 5.892466 6.152776 7.500130 8.492512 8.311975 41 H 2.140567 1.078112 2.142557 3.396468 3.861432 42 H 3.895370 3.394929 2.139103 1.079619 2.158967 43 H 3.399962 3.862728 3.372343 2.159775 1.079916 44 H 2.887011 4.182730 5.160534 5.220508 4.249729 45 H 3.444928 4.433607 5.670266 6.125476 5.453000 46 H 3.359191 3.616839 4.722803 5.487925 5.324361 47 H 3.998257 4.617604 5.529447 5.916083 5.449250 48 H 2.664536 3.043431 3.800998 4.218033 3.951751 31 32 33 34 35 31 C 0.000000 32 H 5.784924 0.000000 33 H 2.897888 4.150035 0.000000 34 H 4.418031 5.319478 5.200116 0.000000 35 H 2.795798 7.020206 4.412447 3.510863 0.000000 36 H 7.755269 9.303801 8.052693 5.284454 5.196720 37 H 9.066062 9.275633 9.017883 5.699291 6.814718 38 H 10.967966 10.217498 10.811850 7.063288 8.930251 39 H 9.418707 8.366643 9.793638 5.001682 8.048077 40 H 7.106856 7.202926 7.770165 2.753703 5.593358 41 H 3.357589 5.080155 4.917398 3.149792 4.415068 42 H 3.376613 7.039587 5.143386 6.903033 5.941013 43 H 2.128565 7.028478 3.755590 6.533559 4.520534 44 H 2.960268 5.149506 2.562770 3.526833 2.457738 45 H 4.132077 4.662043 3.720873 2.376760 3.251341 46 H 4.351167 7.430383 6.361100 2.581161 3.053565 47 H 4.501219 8.586114 6.690166 3.872757 2.513859 48 H 3.199965 7.619241 5.749624 3.675959 2.478452 36 37 38 39 40 36 H 0.000000 37 H 2.283540 0.000000 38 H 4.694991 2.453449 0.000000 39 H 6.291103 4.941749 4.287088 0.000000 40 H 4.752815 4.282704 4.941461 2.469767 0.000000 41 H 8.189367 8.841164 10.147755 7.409367 5.483234 42 H 10.990032 12.191764 13.895907 11.621807 9.513989 43 H 9.595155 11.060914 13.042068 11.528025 9.220004 44 H 5.530424 6.675744 8.660025 8.024393 5.823755 45 H 4.820583 5.442182 7.169079 6.361017 4.323245 46 H 5.807044 6.822089 8.376483 6.278637 3.953160 47 H 5.430815 6.960000 8.834560 7.472871 5.096785 48 H 6.718923 8.081144 9.867299 7.989617 5.618369 41 42 43 44 45 41 H 0.000000 42 H 4.275929 0.000000 43 H 4.940800 2.519933 0.000000 44 H 4.640669 6.229935 4.702390 0.000000 45 H 4.474393 7.182396 6.118840 1.768791 0.000000 46 H 3.382034 6.440502 6.187219 4.648653 4.319713 47 H 4.731609 6.820511 6.074856 4.775410 4.899777 48 H 3.324445 5.108104 4.707141 4.427837 4.770882 46 47 48 46 H 0.000000 47 H 1.770494 0.000000 48 H 1.767593 1.767883 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393424 0.0703519 0.0656439 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.7056227245 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.6658001736 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65150.chk" B after Tr= 0.000014 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= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2240 260. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3028 765. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54787844 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 -0.000000324 0.000000523 -0.000000568 2 9 0.000000981 0.000001058 0.000000249 3 9 0.000000998 0.000000767 0.000000464 4 8 0.000000098 0.000000016 0.000000103 5 7 0.000000825 -0.000000179 0.000000800 6 7 0.000000533 -0.000000427 0.000000817 7 7 0.000001426 -0.000000151 0.000001303 8 7 -0.000000495 -0.000000000 -0.000000446 9 7 -0.000002140 -0.000002258 -0.000000560 10 6 0.000000948 -0.000000522 0.000001202 11 6 0.000001116 0.000000042 0.000001008 12 6 0.000000519 0.000000178 0.000000363 13 6 0.000000332 0.000000297 0.000000095 14 6 0.000000093 0.000000640 -0.000000298 15 6 -0.000000052 0.000000842 -0.000000554 16 6 -0.000000100 0.000000295 -0.000000342 17 6 -0.000000759 0.000000041 -0.000000607 18 6 -0.000000689 -0.000000196 -0.000000640 19 6 -0.000001853 -0.000001947 -0.000000509 20 6 -0.000001001 -0.000000694 -0.000000456 21 6 -0.000001255 -0.000000919 -0.000000557 22 6 -0.000001537 -0.000001329 -0.000000588 23 6 -0.000001564 -0.000001521 -0.000000495 24 6 -0.000001339 -0.000001267 -0.000000450 25 6 -0.000001085 -0.000000830 -0.000000517 26 6 0.000000669 0.000000639 0.000000247 27 6 0.000000702 0.000000558 0.000000285 28 6 0.000001033 0.000000820 0.000000385 29 6 0.000001297 0.000001190 0.000000461 30 6 0.000001288 0.000001262 0.000000405 31 6 0.000000968 0.000000994 0.000000301 32 1 0.000000974 -0.000000820 0.000001398 33 1 0.000001242 0.000000441 0.000000898 34 1 -0.000000135 -0.000000134 -0.000000056 35 1 0.000000306 0.000000905 -0.000000271 36 1 -0.000000856 -0.000000033 -0.000000755 37 1 -0.000001190 -0.000000799 -0.000000617 38 1 -0.000001698 -0.000001526 -0.000000617 39 1 -0.000001395 -0.000001397 -0.000000429 40 1 -0.000000907 -0.000000653 -0.000000413 41 1 0.000000461 0.000000297 0.000000239 42 1 0.000001541 0.000001387 0.000000555 43 1 0.000001520 0.000001519 0.000000460 44 1 0.000000590 0.000000371 0.000000330 45 1 0.000000220 -0.000000143 0.000000281 46 1 -0.000000252 0.000000575 -0.000000576 47 1 -0.000000224 0.000001027 -0.000000834 48 1 0.000000171 0.000001059 -0.000000493 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002258 RMS 0.000000860 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 0.000000022 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= -2.14D-11 DEPred=-2.54D-11 R= 8.40D-01 Trust test= 8.40D-01 RLast= 8.03D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 ITU= -1 -1 -1 -1 0 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00173 0.00196 0.00310 0.00371 0.00691 Eigenvalues --- 0.00860 0.01142 0.01376 0.01700 0.01776 Eigenvalues --- 0.01839 0.01878 0.01945 0.02113 0.02127 Eigenvalues --- 0.02183 0.02194 0.02222 0.02231 0.02237 Eigenvalues --- 0.02247 0.02257 0.02267 0.02281 0.02296 Eigenvalues --- 0.02310 0.02319 0.02320 0.02335 0.02404 Eigenvalues --- 0.02503 0.02589 0.02658 0.03770 0.04565 Eigenvalues --- 0.04861 0.05001 0.05392 0.05463 0.05590 Eigenvalues --- 0.05706 0.06019 0.06601 0.06758 0.07133 Eigenvalues --- 0.07617 0.08081 0.08322 0.09526 0.12798 Eigenvalues --- 0.15292 0.15551 0.15887 0.15922 0.15996 Eigenvalues --- 0.16001 0.16001 0.16003 0.16006 0.16021 Eigenvalues --- 0.16031 0.16130 0.16233 0.16700 0.17182 Eigenvalues --- 0.19021 0.19625 0.20968 0.22059 0.22245 Eigenvalues --- 0.22712 0.23006 0.23139 0.23777 0.24111 Eigenvalues --- 0.24488 0.24647 0.24897 0.25001 0.25008 Eigenvalues --- 0.25607 0.25786 0.26023 0.26425 0.27438 Eigenvalues --- 0.29720 0.29863 0.30634 0.30965 0.32535 Eigenvalues --- 0.33769 0.34294 0.34803 0.34988 0.35047 Eigenvalues --- 0.35136 0.35329 0.35526 0.35894 0.35955 Eigenvalues --- 0.35992 0.36022 0.36034 0.36084 0.36179 Eigenvalues --- 0.36504 0.36575 0.36637 0.37341 0.38356 Eigenvalues --- 0.39233 0.41306 0.41933 0.42929 0.43212 Eigenvalues --- 0.43499 0.44250 0.46140 0.46472 0.47200 Eigenvalues --- 0.47266 0.47540 0.48007 0.48353 0.48635 Eigenvalues --- 0.48856 0.50051 0.51082 0.52332 0.52822 Eigenvalues --- 0.53079 0.53695 0.54955 0.56202 0.60955 Eigenvalues --- 0.64658 0.68365 1.29424 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 206 205 204 203 202 201 200 199 198 197 RFO step: Lambda=-8.66160077D-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= 1.72891030D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002706 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27545 0.00000 0.00000 0.00000 0.00000 3.27545 R2 3.23734 -0.00000 0.00000 -0.00000 -0.00000 3.23734 R3 2.56532 0.00000 0.00000 0.00000 0.00000 2.56532 R4 2.53478 -0.00000 0.00000 -0.00000 -0.00000 2.53478 R5 2.65006 -0.00000 0.00000 -0.00000 -0.00000 2.65006 R6 1.83392 -0.00000 0.00000 -0.00000 -0.00000 1.83392 R7 2.54775 -0.00000 0.00000 -0.00000 -0.00000 2.54774 R8 2.54093 0.00000 0.00000 0.00000 0.00000 2.54093 R9 2.72097 -0.00000 0.00000 -0.00000 -0.00000 2.72097 R10 2.49165 -0.00000 0.00000 -0.00000 -0.00000 2.49165 R11 2.56303 -0.00000 0.00000 -0.00000 -0.00000 2.56303 R12 2.48691 0.00000 0.00000 0.00000 0.00000 2.48691 R13 2.45779 -0.00000 0.00000 -0.00000 -0.00000 2.45779 R14 2.60049 -0.00000 0.00000 0.00000 0.00000 2.60049 R15 2.18994 -0.00000 0.00000 -0.00000 -0.00000 2.18994 R16 2.03545 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2.61008 -0.00000 0.00000 -0.00000 -0.00000 2.61008 R36 2.04280 -0.00000 0.00000 -0.00000 -0.00000 2.04280 R37 2.64216 0.00000 0.00000 0.00000 0.00000 2.64216 R38 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R39 2.63992 0.00000 0.00000 -0.00000 -0.00000 2.63992 R40 2.61246 0.00000 0.00000 0.00000 0.00000 2.61246 R41 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R42 2.04052 -0.00000 0.00000 -0.00000 -0.00000 2.04052 R43 2.62831 0.00000 0.00000 0.00000 0.00000 2.62831 R44 2.62607 0.00000 0.00000 -0.00000 -0.00000 2.62607 R45 2.61276 0.00000 0.00000 -0.00000 -0.00000 2.61276 R46 2.03734 0.00000 0.00000 0.00000 0.00000 2.03734 R47 2.61238 0.00000 0.00000 0.00000 0.00000 2.61238 R48 2.62243 0.00000 0.00000 -0.00000 -0.00000 2.62243 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60803 0.00000 0.00000 0.00000 0.00000 2.60803 R51 2.04075 0.00000 0.00000 -0.00000 -0.00000 2.04075 A1 1.56128 -0.00000 0.00000 -0.00000 -0.00000 1.56128 A2 1.86094 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00000 -0.01415 D103 -0.00351 -0.00000 0.00000 0.00000 0.00000 -0.00351 D104 3.13152 0.00000 0.00000 0.00000 0.00000 3.13152 D105 0.03077 0.00000 0.00000 0.00000 0.00000 0.03077 D106 -3.13430 0.00000 0.00000 0.00000 0.00000 -3.13430 D107 -3.11498 0.00000 0.00000 -0.00000 -0.00000 -3.11499 D108 0.00313 -0.00000 0.00000 -0.00000 -0.00000 0.00313 D109 -3.14026 0.00000 0.00000 0.00000 0.00000 -3.14026 D110 -0.00066 0.00000 0.00000 -0.00000 -0.00000 -0.00066 D111 0.00795 -0.00000 0.00000 -0.00000 -0.00000 0.00795 D112 -3.13564 -0.00000 0.00000 -0.00000 -0.00000 -3.13564 D113 -3.13826 -0.00000 0.00000 -0.00000 -0.00000 -3.13826 D114 -0.00363 -0.00000 0.00000 -0.00000 -0.00000 -0.00363 D115 0.00534 -0.00000 0.00000 0.00000 0.00000 0.00534 D116 3.13996 0.00000 0.00000 0.00000 0.00000 3.13996 D117 -0.00564 -0.00000 0.00000 -0.00000 -0.00000 -0.00564 D118 3.13151 -0.00000 0.00000 0.00000 0.00000 3.13151 D119 -3.14016 -0.00000 0.00000 -0.00000 -0.00000 -3.14016 D120 -0.00302 -0.00000 0.00000 0.00000 0.00000 -0.00302 D121 3.11986 0.00000 0.00000 0.00000 0.00000 3.11986 D122 0.00151 0.00000 0.00000 0.00000 0.00000 0.00151 D123 -0.01739 0.00000 0.00000 0.00000 0.00000 -0.01739 D124 -3.13574 0.00000 0.00000 -0.00000 -0.00000 -3.13574 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000171 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-6.295754D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901160 8.086269 6.690731 2 9 0 -1.728363 11.014393 3.034134 3 9 0 2.309219 9.219928 -0.088463 4 8 0 1.183018 8.321552 4.465787 5 7 0 1.082117 11.276526 4.991510 6 7 0 2.353314 11.065649 5.388065 7 7 0 2.189137 12.999823 4.228906 8 7 0 -0.473194 7.322546 6.508633 9 7 0 3.562771 4.013023 12.045131 10 6 0 2.973067 12.125767 4.907892 11 6 0 1.006487 12.426889 4.299480 12 6 0 0.044195 10.308587 5.234527 13 6 0 0.064047 9.132850 4.228537 14 6 0 -1.251574 8.307425 4.386447 15 6 0 -1.243553 7.077589 3.477986 16 6 0 -1.419513 7.883125 5.814513 17 6 0 -2.169799 7.365882 8.062209 18 6 0 -0.873575 7.026027 7.791395 19 6 0 2.812871 4.525996 11.325770 20 6 0 0.072003 6.389153 8.713282 21 6 0 -0.186757 6.321706 10.085609 22 6 0 0.705700 5.710448 10.944433 23 6 0 1.886745 5.156839 10.440910 24 6 0 2.159088 5.225070 9.072427 25 6 0 1.257305 5.835988 8.221104 26 6 0 0.181197 9.636754 2.802572 27 6 0 1.215621 9.197564 1.983107 28 6 0 1.303573 9.659250 0.682828 29 6 0 0.394435 10.553034 0.148336 30 6 0 -0.638784 11.002668 0.958327 31 6 0 -0.723225 10.538860 2.255422 32 1 0 4.028643 12.277087 5.059652 33 1 0 0.081403 12.794391 3.887267 34 1 0 1.035044 7.887695 5.321170 35 1 0 -2.084298 8.956786 4.115802 36 1 0 -2.728259 7.215753 8.969668 37 1 0 -1.085772 6.764757 10.490631 38 1 0 0.501007 5.664348 12.004117 39 1 0 3.072653 4.797776 8.685259 40 1 0 1.460769 5.884281 7.161749 41 1 0 1.945476 8.504553 2.369596 42 1 0 0.500675 10.889583 -0.871970 43 1 0 -1.373824 11.707998 0.599938 44 1 0 -0.910508 10.826679 5.195705 45 1 0 0.187963 9.910932 6.236565 46 1 0 -0.384000 6.452766 3.711910 47 1 0 -2.151534 6.493608 3.618082 48 1 0 -1.181211 7.376840 2.433268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829085 0.000000 3 F 8.625005 5.410433 0.000000 4 O 4.656850 4.216297 4.776672 0.000000 5 N 5.378809 3.434943 5.616181 3.003071 0.000000 6 N 6.179251 4.712081 5.779359 3.122540 1.348208 7 N 7.490975 4.551507 5.739486 4.791096 2.185591 8 N 2.551755 5.222770 7.406993 2.813231 4.511608 9 N 9.329702 12.578288 13.263007 9.037317 10.424283 10 C 7.348647 5.181657 5.817917 4.227504 2.074583 11 C 6.311004 3.328010 5.588895 4.112495 1.344605 12 C 3.966655 2.912362 5.886402 2.415821 1.439876 13 C 3.993768 2.859989 4.866710 1.402351 2.492777 14 C 2.842494 3.063291 5.791090 2.435926 3.824628 15 C 3.753242 3.991299 5.470956 2.900249 5.032948 16 C 1.733293 4.198897 7.108840 2.963857 4.295423 17 C 1.713126 6.228005 9.483277 5.008887 5.941152 18 C 2.539031 6.266519 8.776989 4.119178 5.452598 19 C 8.173694 11.466182 12.351978 8.007623 9.417431 20 C 3.976255 7.542339 9.512577 4.796846 6.225618 21 C 4.691147 8.609364 10.869283 6.120300 7.218734 22 C 6.062009 9.830022 11.688136 7.001326 8.158444 23 C 6.750514 10.111393 11.294018 6.797995 8.233708 24 C 6.282121 9.224398 9.995165 5.635783 7.377931 25 C 4.969772 7.914211 9.033630 4.503993 6.329330 26 C 5.198337 2.365994 3.613904 2.345140 2.879576 27 C 6.351739 3.615600 2.342618 2.632899 3.659288 28 C 7.499930 4.069114 1.341349 4.014317 4.607533 29 C 7.729736 3.612056 2.345132 4.923592 4.944965 30 C 6.817932 2.344418 3.600646 4.775942 4.393526 31 C 5.516391 1.357507 4.053282 3.665506 3.359998 32 H 8.261086 6.232194 6.229424 4.908820 3.112520 33 H 6.238711 2.677962 5.791923 4.642685 2.127133 34 H 4.172389 4.758486 5.715111 0.970468 3.405153 35 H 2.838190 2.351689 6.086713 3.346844 4.021721 36 H 2.445658 7.117585 10.556639 6.066781 6.843580 37 H 4.413758 8.606490 11.378534 6.623426 7.436137 38 H 6.758144 10.679591 12.733509 8.021988 9.000604 39 H 7.104841 9.676326 9.854768 5.813060 7.718822 40 H 4.908873 7.316134 8.025708 3.644949 5.824914 41 H 6.506693 4.498666 2.585754 2.238045 3.911988 42 H 8.753599 4.499093 2.583111 5.962552 5.904930 43 H 7.248961 2.555797 4.497688 5.740231 5.050121 44 H 3.702384 2.318731 6.393021 3.345340 2.052953 45 H 3.616399 3.891722 6.706951 2.579132 2.052930 46 H 4.228215 4.803658 5.417882 2.552692 5.201493 47 H 3.541142 4.577943 6.408558 3.896052 5.934569 48 H 4.646236 3.727224 4.683930 3.257790 5.184091 6 7 8 9 10 6 N 0.000000 7 N 2.260892 0.000000 8 N 4.822410 6.672078 0.000000 9 N 9.773374 11.989279 7.608861 0.000000 10 C 1.318526 1.356297 6.124542 10.821486 0.000000 11 C 2.202711 1.316014 5.755356 11.718483 2.080451 12 C 2.434902 3.585358 3.287473 9.919619 3.462243 13 C 3.212625 4.412424 2.960517 9.977616 4.228649 14 C 4.648254 5.820817 2.465672 10.013753 5.718325 15 C 5.700042 6.886225 3.136603 10.290204 6.731168 16 C 4.954245 6.458877 1.300604 8.866874 6.173875 17 C 6.426342 8.089241 2.300858 7.743881 7.684745 18 C 5.701522 7.599853 1.376120 6.844971 7.008466 19 C 8.845032 11.070693 6.467126 1.158867 9.948434 20 C 6.175035 8.263948 2.455389 5.378911 7.470335 21 C 7.143099 9.194731 3.725384 4.819617 8.395258 22 C 7.890883 10.021670 4.864666 3.500806 9.095994 23 C 7.788643 10.009636 5.071725 2.586678 8.964393 24 C 6.908300 9.160097 4.230999 3.503763 8.100959 25 C 6.047867 8.253877 2.852549 4.823024 7.313175 26 C 3.666689 4.168510 4.417994 11.335179 4.292097 27 C 4.046952 4.522003 5.181522 11.559970 4.496371 28 C 5.021869 4.951597 6.523579 12.887427 5.169340 29 C 5.617361 5.085153 7.186251 13.940725 5.637038 30 C 5.345952 4.762610 6.661578 13.763191 5.468628 31 C 4.422222 4.293346 5.338258 12.521770 4.818344 32 H 2.093362 2.143891 6.849347 10.830915 1.077111 33 H 3.225294 2.145101 6.092637 12.481310 3.138543 34 H 3.441178 5.353393 2.001060 8.161749 4.678460 35 H 5.075269 5.883977 3.315424 10.918078 6.020531 36 H 7.312452 8.950478 3.339673 7.700196 8.550519 37 H 7.507407 9.423920 4.067270 5.621162 8.739656 38 H 8.739407 10.821870 5.822287 3.478930 9.910470 39 H 7.118649 9.376207 4.866744 3.484938 8.244870 40 H 5.548799 7.730655 2.497074 5.636261 6.806106 41 H 3.979535 4.870713 4.937482 10.789136 4.540053 42 H 6.530797 5.772603 8.255027 14.950418 6.406846 43 H 6.101667 5.247181 7.413232 14.648381 6.134204 44 H 3.278208 3.907051 3.767489 10.646632 4.105195 45 H 2.596549 4.192450 2.685310 8.939468 3.798378 46 H 5.619704 7.053529 2.930210 9.537920 6.699494 47 H 6.658082 7.845085 3.443727 10.479587 7.723106 48 H 5.901780 6.797168 4.136766 11.234258 6.777470 11 12 13 14 15 11 C 0.000000 12 C 2.507493 0.000000 13 C 3.426940 1.547503 0.000000 14 C 4.698552 2.530397 1.561129 0.000000 15 C 5.861104 3.896547 2.548969 1.529006 0.000000 16 C 5.369040 2.891660 2.505610 1.499202 2.477742 17 C 7.061212 4.642960 4.775907 3.903956 4.685739 18 C 6.700553 4.260878 4.244030 3.657668 4.329554 19 C 10.726410 8.843482 8.896620 8.886682 9.195266 20 C 7.537185 5.240656 5.257458 4.914582 5.441778 21 C 8.495668 6.283435 6.501594 6.128406 6.734156 22 C 9.452855 7.360945 7.564907 7.320000 7.836868 23 C 9.557491 7.552610 7.597661 7.512107 7.872125 24 C 8.716405 6.711513 6.566826 6.564445 6.804966 25 C 7.673462 5.513204 5.313544 5.206445 5.503911 26 C 3.272108 2.526763 1.516911 2.515673 3.005898 27 C 3.979680 3.630198 2.524335 3.557449 3.574422 28 C 4.563798 4.767141 3.792832 4.698191 4.578835 29 C 4.595425 5.104092 4.332911 5.070867 5.084121 30 C 3.987308 4.385669 3.832032 4.403618 4.703262 31 C 3.276389 3.084967 2.547518 3.130451 3.707533 32 H 3.119892 4.447628 5.127865 6.640190 7.571823 33 H 1.077384 2.827669 3.677451 4.707321 5.882588 34 H 4.652843 2.617252 1.920180 2.505694 3.040658 35 H 4.650624 2.758513 2.158494 1.090114 2.155236 36 H 7.931892 5.586001 5.826710 4.937435 5.690519 37 H 8.646828 6.439114 6.792920 6.298284 7.021392 38 H 10.263961 8.222225 8.525319 8.251442 8.816782 39 H 9.039218 7.172737 6.907021 7.035365 7.137428 40 H 7.155744 5.029449 4.594319 4.575012 4.723077 41 H 4.471115 3.882941 2.718491 3.785192 3.665332 42 H 5.418768 6.151035 5.412202 6.114643 6.041171 43 H 4.457499 5.044655 4.676066 5.090825 5.453514 44 H 2.653066 1.086915 2.180420 2.667934 4.137288 45 H 3.279073 1.087603 2.157068 2.840148 4.205571 46 H 6.161886 4.167622 2.765954 2.155793 1.088097 47 H 6.755829 4.689157 3.499580 2.165697 1.088619 48 H 5.811348 4.236014 2.803075 2.164681 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.425409 0.000000 18 C 2.222775 1.367128 0.000000 19 C 7.717341 6.598695 5.686110 0.000000 20 C 3.586005 2.530527 1.466151 4.220049 0.000000 21 C 4.711685 3.019421 2.496238 3.709493 1.398137 22 C 5.962646 4.395017 3.763842 2.447144 2.416661 23 C 6.306150 5.195540 4.258304 1.427813 2.792237 24 C 5.521381 4.933851 3.752537 2.448202 2.416610 25 C 4.140991 3.756443 2.478203 3.711444 1.397559 26 C 3.835267 6.192562 5.728594 10.280586 6.745022 27 C 4.832323 7.195249 6.543433 10.566934 7.381753 28 C 6.074867 8.472256 7.887050 11.912199 8.757767 29 C 6.521072 8.908570 8.512577 12.927066 9.528911 30 C 5.824400 8.126215 7.909464 12.702168 9.051467 31 C 4.494983 6.773415 6.558170 11.442452 7.717280 32 H 7.039824 8.459076 7.685557 10.041003 7.979460 33 H 5.485213 7.208798 7.030521 11.452449 8.019824 34 H 2.503649 4.249306 3.238411 7.107525 3.831383 35 H 2.116673 4.255869 4.324773 9.777413 5.690271 36 H 3.480403 1.076056 2.205488 6.594705 2.930950 37 H 4.819565 2.726480 2.720140 4.572628 2.154180 38 H 6.850005 5.056388 4.635803 2.664717 3.396908 39 H 6.159555 5.870832 4.619178 2.667142 3.396641 40 H 3.755855 4.023306 2.673798 4.583905 2.142620 41 H 4.855592 7.116032 6.287208 9.838411 6.944578 42 H 7.578586 9.968323 9.584859 13.950854 10.597862 43 H 6.467112 8.670239 8.595822 13.570300 9.808510 44 H 3.050659 4.666881 4.602600 9.546720 5.747200 45 H 2.621852 3.920370 3.444856 7.860514 4.307028 46 H 2.745752 4.790404 4.148555 8.479581 5.022520 47 H 2.700171 4.528959 4.396953 9.376848 5.560224 48 H 3.427233 5.715103 5.378404 10.156604 6.479556 21 22 23 24 25 21 C 0.000000 22 C 1.381194 0.000000 23 C 2.404696 1.398172 0.000000 24 C 2.780672 2.419160 1.396987 0.000000 25 C 2.407823 2.781465 2.405197 1.382456 0.000000 26 C 8.010465 9.054330 9.017911 7.917454 6.705544 27 C 8.711358 9.629401 9.397462 8.181032 7.086221 28 C 10.088239 11.011405 10.762525 9.527813 8.452519 29 C 10.816252 11.836521 11.716782 10.542324 9.389603 30 C 10.267571 11.381457 11.422407 10.346369 9.112501 31 C 8.909771 10.042625 10.138062 9.111292 7.850405 32 H 8.859819 9.423022 9.178431 8.326377 7.691739 33 H 8.965880 10.018762 10.224563 9.407299 8.281561 34 H 5.161879 6.039037 5.864700 4.735502 3.559286 35 H 6.795800 8.059343 8.379485 7.516659 6.144851 36 H 2.916141 4.237655 5.263264 5.278214 4.283552 37 H 1.081002 2.127646 3.379901 3.861484 3.391662 38 H 2.141451 1.080256 2.149756 3.396617 3.861687 39 H 3.860971 3.396955 2.148863 1.080315 2.142152 40 H 3.384470 3.861223 3.385782 2.138433 1.079797 41 H 8.297475 9.103401 8.738234 7.465158 6.467996 42 H 11.891450 12.903211 12.758009 11.564085 10.430499 43 H 10.972658 12.136870 12.263512 11.238011 9.974243 44 H 6.688031 7.863576 8.214857 7.471909 6.225709 45 H 5.276182 6.330572 6.569914 5.821061 4.656936 46 H 6.378097 7.351726 7.219082 6.058851 4.838092 47 H 6.761569 7.902693 8.040251 7.066862 5.765454 48 H 7.788489 8.875654 8.857939 7.737322 6.466810 26 27 28 29 30 26 C 0.000000 27 C 1.390843 0.000000 28 C 2.398656 1.382612 0.000000 29 C 2.816027 2.424465 1.382412 0.000000 30 C 2.437074 2.783414 2.377692 1.387731 0.000000 31 C 1.389658 2.373258 2.711950 2.385199 1.380110 32 H 5.183494 5.182825 5.782358 6.348295 6.342703 33 H 3.340238 4.224859 4.646637 4.370500 3.508223 34 H 3.183016 3.590407 4.972397 5.854282 5.615973 35 H 2.705439 3.936474 4.874058 4.942966 4.030483 36 H 7.235969 8.264006 9.534047 9.935016 9.104297 37 H 8.304205 9.142916 10.501431 11.113285 10.441480 38 H 10.027497 10.649644 12.032245 12.824591 12.320968 39 H 8.147529 8.229553 9.529033 10.638369 10.582104 40 H 5.892434 6.152745 7.500101 8.492484 8.311947 41 H 2.140567 1.078112 2.142557 3.396468 3.861432 42 H 3.895370 3.394929 2.139103 1.079619 2.158967 43 H 3.399962 3.862728 3.372343 2.159775 1.079916 44 H 2.887010 4.182729 5.160533 5.220507 4.249728 45 H 3.444928 4.433608 5.670267 6.125476 5.453000 46 H 3.359185 3.616831 4.722794 5.487915 5.324354 47 H 3.998257 4.617603 5.529446 5.916083 5.449251 48 H 2.664536 3.043433 3.800998 4.218031 3.951747 31 32 33 34 35 31 C 0.000000 32 H 5.784927 0.000000 33 H 2.897889 4.150035 0.000000 34 H 4.418030 5.319473 5.200113 0.000000 35 H 2.795799 7.020207 4.412448 3.510863 0.000000 36 H 7.755276 9.303819 8.052714 5.284458 5.196719 37 H 9.066088 9.275697 9.017938 5.699314 6.814726 38 H 10.967983 10.217540 10.811884 7.063303 8.930255 39 H 9.418680 8.366543 9.793577 5.001655 8.048071 40 H 7.106827 7.202830 7.770103 2.753660 5.593351 41 H 3.357589 5.080157 4.917397 3.149792 4.415068 42 H 3.376613 7.039593 5.143385 6.903033 5.941015 43 H 2.128565 7.028482 3.755591 6.533559 4.520536 44 H 2.960267 5.149506 2.562770 3.526832 2.457738 45 H 4.132077 4.662042 3.720873 2.376759 3.251338 46 H 4.351160 7.430380 6.361097 2.581167 3.053565 47 H 4.501220 8.586114 6.690167 3.872760 2.513860 48 H 3.199961 7.619245 5.749623 3.675967 2.478450 36 37 38 39 40 36 H 0.000000 37 H 2.283526 0.000000 38 H 4.694987 2.453448 0.000000 39 H 6.291112 4.941749 4.287088 0.000000 40 H 4.752825 4.282705 4.941461 2.469766 0.000000 41 H 8.189368 8.841185 10.147770 7.409340 5.483202 42 H 10.990035 12.191788 13.895923 11.621782 9.513962 43 H 9.595162 11.060941 13.042085 11.527998 9.219977 44 H 5.530443 6.675790 8.660052 8.024353 5.823709 45 H 4.820600 5.442232 7.169109 6.360967 4.323184 46 H 5.807041 6.822088 8.376487 6.278666 3.953194 47 H 5.430799 6.959979 8.834548 7.472902 5.096822 48 H 6.718916 8.081141 9.867301 7.989639 5.618392 41 42 43 44 45 41 H 0.000000 42 H 4.275929 0.000000 43 H 4.940800 2.519933 0.000000 44 H 4.640669 6.229934 4.702389 0.000000 45 H 4.474394 7.182397 6.118840 1.768791 0.000000 46 H 3.382025 6.440493 6.187212 4.648653 4.319715 47 H 4.731608 6.820511 6.074857 4.775411 4.899777 48 H 3.324450 5.108102 4.707136 4.427836 4.770884 46 47 48 46 H 0.000000 47 H 1.770494 0.000000 48 H 1.767593 1.767883 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393420 0.0703520 0.0656438 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.7055272901 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.6657047435 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65150.chk" B after Tr= -0.000013 -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= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2240 260. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 3263 1920. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54787844 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 -0.000000293 0.000000534 -0.000000619 2 9 0.000000991 0.000001053 0.000000248 3 9 0.000001050 0.000000748 0.000000422 4 8 0.000000113 -0.000000020 0.000000092 5 7 0.000000658 0.000000164 0.000000644 6 7 0.000000820 -0.000000584 0.000000925 7 7 0.000001120 -0.000000221 0.000001212 8 7 -0.000000489 -0.000000075 -0.000000269 9 7 -0.000002055 -0.000002288 -0.000000481 10 6 0.000001013 -0.000000557 0.000001293 11 6 0.000001066 0.000000088 0.000000978 12 6 0.000000417 -0.000000011 0.000000340 13 6 0.000000323 0.000000511 0.000000088 14 6 0.000000147 0.000000607 -0.000000301 15 6 -0.000000048 0.000000850 -0.000000538 16 6 -0.000000280 0.000000393 -0.000000493 17 6 -0.000000529 0.000000016 -0.000000654 18 6 -0.000000720 -0.000000285 -0.000000411 19 6 -0.000001920 -0.000001974 -0.000000572 20 6 -0.000001048 -0.000000634 -0.000000598 21 6 -0.000001213 -0.000000895 -0.000000657 22 6 -0.000001471 -0.000001331 -0.000000573 23 6 -0.000001627 -0.000001445 -0.000000555 24 6 -0.000001422 -0.000001247 -0.000000513 25 6 -0.000001102 -0.000000890 -0.000000375 26 6 0.000000716 0.000000607 0.000000186 27 6 0.000000685 0.000000565 0.000000293 28 6 0.000000892 0.000000888 0.000000462 29 6 0.000001347 0.000001162 0.000000455 30 6 0.000001301 0.000001234 0.000000434 31 6 0.000000973 0.000000979 0.000000287 32 1 0.000001025 -0.000000815 0.000001414 33 1 0.000001389 0.000000405 0.000000960 34 1 -0.000000138 -0.000000138 -0.000000043 35 1 0.000000301 0.000000894 -0.000000262 36 1 -0.000000843 -0.000000050 -0.000000738 37 1 -0.000001204 -0.000000744 -0.000000600 38 1 -0.000001682 -0.000001503 -0.000000621 39 1 -0.000001428 -0.000001415 -0.000000408 40 1 -0.000000918 -0.000000675 -0.000000431 41 1 0.000000456 0.000000315 0.000000238 42 1 0.000001539 0.000001384 0.000000567 43 1 0.000001512 0.000001520 0.000000464 44 1 0.000000634 0.000000360 0.000000323 45 1 0.000000239 -0.000000126 0.000000292 46 1 -0.000000257 0.000000568 -0.000000583 47 1 -0.000000235 0.000001031 -0.000000834 48 1 0.000000193 0.000001048 -0.000000486 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002288 RMS 0.000000861 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 0.000000041 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= -3.18D-11 DEPred=-6.30D-12 R= 5.06D+00 Trust test= 5.06D+00 RLast= 7.69D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 -1 -1 0 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00173 0.00196 0.00310 0.00371 0.00691 Eigenvalues --- 0.00860 0.01142 0.01376 0.01700 0.01776 Eigenvalues --- 0.01839 0.01878 0.01945 0.02113 0.02127 Eigenvalues --- 0.02183 0.02194 0.02222 0.02231 0.02237 Eigenvalues --- 0.02247 0.02257 0.02267 0.02281 0.02296 Eigenvalues --- 0.02310 0.02319 0.02320 0.02335 0.02404 Eigenvalues --- 0.02503 0.02589 0.02658 0.03770 0.04565 Eigenvalues --- 0.04861 0.05001 0.05392 0.05463 0.05590 Eigenvalues --- 0.05706 0.06019 0.06601 0.06758 0.07133 Eigenvalues --- 0.07617 0.08081 0.08322 0.09526 0.12798 Eigenvalues --- 0.15292 0.15551 0.15887 0.15922 0.15996 Eigenvalues --- 0.16001 0.16001 0.16003 0.16006 0.16021 Eigenvalues --- 0.16031 0.16130 0.16233 0.16700 0.17182 Eigenvalues --- 0.19021 0.19625 0.20968 0.22059 0.22245 Eigenvalues --- 0.22712 0.23006 0.23139 0.23777 0.24111 Eigenvalues --- 0.24488 0.24647 0.24897 0.25001 0.25008 Eigenvalues --- 0.25607 0.25786 0.26023 0.26425 0.27438 Eigenvalues --- 0.29720 0.29863 0.30634 0.30965 0.32535 Eigenvalues --- 0.33769 0.34294 0.34803 0.34988 0.35047 Eigenvalues --- 0.35136 0.35329 0.35526 0.35894 0.35955 Eigenvalues --- 0.35992 0.36022 0.36034 0.36084 0.36179 Eigenvalues --- 0.36504 0.36575 0.36637 0.37341 0.38356 Eigenvalues --- 0.39233 0.41306 0.41933 0.42929 0.43212 Eigenvalues --- 0.43499 0.44250 0.46140 0.46472 0.47200 Eigenvalues --- 0.47266 0.47540 0.48007 0.48353 0.48635 Eigenvalues --- 0.48856 0.50051 0.51082 0.52332 0.52822 Eigenvalues --- 0.53079 0.53695 0.54955 0.56202 0.60955 Eigenvalues --- 0.64658 0.68365 1.29424 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 207 206 205 204 203 202 201 200 199 198 RFO step: Lambda=-3.42745934D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72891029D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005587 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27545 -0.00000 0.00000 -0.00000 -0.00000 3.27545 R2 3.23734 0.00000 0.00000 0.00000 0.00000 3.23734 R3 2.56532 -0.00000 0.00000 -0.00000 -0.00000 2.56532 R4 2.53478 0.00000 0.00000 0.00000 0.00000 2.53478 R5 2.65006 0.00000 0.00000 0.00000 0.00000 2.65006 R6 1.83392 -0.00000 0.00000 0.00000 0.00000 1.83392 R7 2.54774 0.00000 0.00000 0.00000 0.00000 2.54775 R8 2.54093 -0.00000 0.00000 -0.00000 -0.00000 2.54093 R9 2.72097 0.00000 0.00000 0.00000 0.00000 2.72097 R10 2.49165 -0.00000 0.00000 -0.00000 -0.00000 2.49165 R11 2.56303 0.00000 0.00000 0.00000 0.00000 2.56303 R12 2.48691 -0.00000 0.00000 -0.00000 -0.00000 2.48691 R13 2.45779 0.00000 0.00000 0.00000 0.00000 2.45779 R14 2.60049 -0.00000 0.00000 -0.00000 -0.00000 2.60049 R15 2.18994 0.00000 0.00000 -0.00000 -0.00000 2.18994 R16 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R17 2.03596 -0.00000 0.00000 -0.00000 -0.00000 2.03596 R18 2.92436 -0.00000 0.00000 -0.00000 -0.00000 2.92436 R19 2.05397 -0.00000 0.00000 0.00000 0.00000 2.05397 R20 2.05527 -0.00000 0.00000 0.00000 0.00000 2.05527 R21 2.95011 0.00000 0.00000 0.00000 0.00000 2.95011 R22 2.86655 -0.00000 0.00000 -0.00000 -0.00000 2.86655 R23 2.88940 -0.00000 0.00000 -0.00000 -0.00000 2.88940 R24 2.83308 0.00000 0.00000 -0.00000 -0.00000 2.83308 R25 2.06002 0.00000 0.00000 -0.00000 -0.00000 2.06002 R26 2.05621 -0.00000 0.00000 -0.00000 -0.00000 2.05621 R27 2.05719 0.00000 0.00000 0.00000 0.00000 2.05719 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58350 -0.00000 0.00000 -0.00000 -0.00000 2.58350 R30 2.03345 0.00000 0.00000 0.00000 0.00000 2.03345 R31 2.77062 -0.00000 0.00000 -0.00000 -0.00000 2.77062 R32 2.69818 0.00000 0.00000 0.00000 0.00000 2.69818 R33 2.64210 -0.00000 0.00000 -0.00000 -0.00000 2.64210 R34 2.64100 -0.00000 0.00000 -0.00000 -0.00000 2.64100 R35 2.61008 0.00000 0.00000 0.00000 0.00000 2.61008 R36 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 R37 2.64216 -0.00000 0.00000 -0.00000 -0.00000 2.64216 R38 2.04139 -0.00000 0.00000 -0.00000 -0.00000 2.04139 R39 2.63992 -0.00000 0.00000 0.00000 0.00000 2.63992 R40 2.61246 -0.00000 0.00000 -0.00000 -0.00000 2.61246 R41 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R42 2.04052 0.00000 0.00000 0.00000 0.00000 2.04052 R43 2.62831 -0.00000 0.00000 -0.00000 -0.00000 2.62831 R44 2.62607 -0.00000 0.00000 0.00000 0.00000 2.62607 R45 2.61276 -0.00000 0.00000 0.00000 0.00000 2.61276 R46 2.03734 -0.00000 0.00000 -0.00000 -0.00000 2.03734 R47 2.61238 -0.00000 0.00000 -0.00000 -0.00000 2.61238 R48 2.62243 -0.00000 0.00000 0.00000 0.00000 2.62243 R49 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60803 -0.00000 0.00000 -0.00000 -0.00000 2.60803 R51 2.04075 0.00000 0.00000 0.00000 0.00000 2.04075 A1 1.56128 -0.00000 0.00000 0.00000 0.00000 1.56128 A2 1.86094 -0.00000 0.00000 0.00000 0.00000 1.86094 A3 1.91584 0.00000 0.00000 0.00000 0.00000 1.91584 A4 2.12337 -0.00000 0.00000 -0.00000 -0.00000 2.12337 A5 2.24138 -0.00000 0.00000 -0.00000 -0.00000 2.24138 A6 1.78269 -0.00000 0.00000 -0.00000 -0.00000 1.78269 A7 1.78443 0.00000 0.00000 0.00000 0.00000 1.78443 A8 1.95915 0.00000 0.00000 -0.00000 -0.00000 1.95915 A9 2.01394 -0.00000 0.00000 -0.00000 -0.00000 2.01394 A10 2.12032 0.00000 0.00000 -0.00000 -0.00000 2.12032 A11 2.14890 0.00000 0.00000 0.00000 0.00000 2.14890 A12 1.92785 -0.00000 0.00000 -0.00000 -0.00000 1.92785 A13 2.13772 0.00000 0.00000 0.00000 0.00000 2.13772 A14 2.21756 -0.00000 0.00000 -0.00000 -0.00000 2.21756 A15 1.97336 0.00000 0.00000 0.00000 0.00000 1.97336 A16 1.88252 -0.00000 0.00000 -0.00000 -0.00000 1.88252 A17 1.88178 -0.00000 0.00000 -0.00000 -0.00000 1.88178 A18 1.92858 -0.00000 0.00000 -0.00000 -0.00000 1.92858 A19 1.89594 -0.00000 0.00000 -0.00000 -0.00000 1.89594 A20 1.90001 0.00000 0.00000 0.00000 0.00000 1.90001 A21 1.91750 0.00000 0.00000 -0.00000 -0.00000 1.91750 A22 1.92777 0.00000 0.00000 -0.00000 -0.00000 1.92777 A23 1.86460 -0.00000 0.00000 0.00000 0.00000 1.86460 A24 1.90197 -0.00000 0.00000 -0.00000 -0.00000 1.90196 A25 1.93874 0.00000 0.00000 0.00000 0.00000 1.93875 A26 1.91326 0.00000 0.00000 0.00000 0.00000 1.91326 A27 1.93988 0.00000 0.00000 -0.00000 -0.00000 1.93988 A28 1.91813 -0.00000 0.00000 -0.00000 -0.00000 1.91813 A29 1.87935 -0.00000 0.00000 0.00000 0.00000 1.87935 A30 1.91655 0.00000 0.00000 0.00000 0.00000 1.91655 A31 1.91307 0.00000 0.00000 0.00000 0.00000 1.91307 A32 1.89601 0.00000 0.00000 0.00000 0.00000 1.89601 A33 1.91589 0.00000 0.00000 0.00000 0.00000 1.91589 A34 1.92905 -0.00000 0.00000 -0.00000 -0.00000 1.92905 A35 1.92775 0.00000 0.00000 0.00000 0.00000 1.92775 A36 1.89987 -0.00000 0.00000 -0.00000 -0.00000 1.89987 A37 1.89543 -0.00000 0.00000 -0.00000 -0.00000 1.89542 A38 1.89522 0.00000 0.00000 0.00000 0.00000 1.89522 A39 1.98525 -0.00000 0.00000 0.00000 0.00000 1.98525 A40 2.14614 0.00000 0.00000 0.00000 0.00000 2.14614 A41 2.15178 0.00000 0.00000 -0.00000 -0.00000 2.15178 A42 1.92914 0.00000 0.00000 -0.00000 -0.00000 1.92914 A43 2.10859 0.00000 0.00000 0.00000 0.00000 2.10859 A44 2.24521 -0.00000 0.00000 -0.00000 -0.00000 2.24521 A45 1.98990 -0.00000 0.00000 0.00000 0.00000 1.98991 A46 2.08527 0.00000 0.00000 0.00000 0.00000 2.08527 A47 2.20796 -0.00000 0.00000 -0.00000 -0.00000 2.20796 A48 2.11620 -0.00000 0.00000 -0.00000 -0.00000 2.11620 A49 2.09149 0.00000 0.00000 -0.00000 -0.00000 2.09149 A50 2.07549 0.00000 0.00000 0.00000 0.00000 2.07549 A51 2.10841 -0.00000 0.00000 -0.00000 -0.00000 2.10840 A52 2.09659 -0.00000 0.00000 -0.00000 -0.00000 2.09659 A53 2.07805 0.00000 0.00000 0.00000 0.00000 2.07806 A54 2.09106 -0.00000 0.00000 -0.00000 -0.00000 2.09106 A55 2.10181 0.00000 0.00000 0.00000 0.00000 2.10181 A56 2.09028 0.00000 0.00000 0.00000 0.00000 2.09028 A57 2.09400 0.00000 0.00000 0.00000 0.00000 2.09400 A58 2.09695 -0.00000 0.00000 -0.00000 -0.00000 2.09695 A59 2.09222 0.00000 0.00000 0.00000 0.00000 2.09223 A60 2.09169 0.00000 0.00000 -0.00000 -0.00000 2.09169 A61 2.09049 -0.00000 0.00000 -0.00000 -0.00000 2.09049 A62 2.10100 0.00000 0.00000 0.00000 0.00000 2.10100 A63 2.10747 0.00000 0.00000 -0.00000 -0.00000 2.10747 A64 2.08015 -0.00000 0.00000 -0.00000 -0.00000 2.08015 A65 2.09555 -0.00000 0.00000 0.00000 0.00000 2.09555 A66 2.10180 0.00000 0.00000 0.00000 0.00000 2.10181 A67 2.13590 -0.00000 0.00000 -0.00000 -0.00000 2.13590 A68 2.04547 0.00000 0.00000 0.00000 0.00000 2.04547 A69 2.08975 -0.00000 0.00000 -0.00000 -0.00000 2.08975 A70 2.08893 0.00000 0.00000 0.00000 0.00000 2.08893 A71 2.10449 0.00000 0.00000 0.00000 0.00000 2.10449 A72 2.07042 -0.00000 0.00000 -0.00000 -0.00000 2.07042 A73 2.07429 -0.00000 0.00000 -0.00000 -0.00000 2.07429 A74 2.13847 0.00000 0.00000 0.00000 0.00000 2.13847 A75 2.06400 -0.00000 0.00000 -0.00000 -0.00000 2.06400 A76 2.09697 0.00000 0.00000 0.00000 0.00000 2.09697 A77 2.12219 0.00000 0.00000 0.00000 0.00000 2.12219 A78 2.07743 -0.00000 0.00000 0.00000 0.00000 2.07743 A79 2.12314 0.00000 0.00000 0.00000 0.00000 2.12314 A80 2.08261 -0.00000 0.00000 -0.00000 -0.00000 2.08261 A81 2.07537 -0.00000 0.00000 -0.00000 -0.00000 2.07537 A82 2.05636 0.00000 0.00000 0.00000 0.00000 2.05636 A83 2.15123 0.00000 0.00000 -0.00000 -0.00000 2.15123 A84 3.14006 -0.00000 0.00000 -0.00000 -0.00000 3.14006 A85 3.14322 -0.00000 0.00000 -0.00000 -0.00000 3.14321 D1 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00011 D2 3.13485 0.00000 0.00000 0.00001 0.00001 3.13486 D3 0.00582 -0.00000 0.00000 -0.00000 -0.00000 0.00582 D4 -3.11403 -0.00000 0.00000 0.00001 0.00001 -3.11403 D5 1.19292 -0.00000 0.00000 0.00001 0.00001 1.19293 D6 -0.90579 0.00000 0.00000 0.00001 0.00001 -0.90578 D7 -2.98557 -0.00000 0.00000 0.00001 0.00001 -2.98556 D8 0.00637 0.00000 0.00000 0.00000 0.00000 0.00637 D9 3.07666 0.00000 0.00000 -0.00000 -0.00000 3.07665 D10 -0.00848 0.00000 0.00000 -0.00000 -0.00000 -0.00848 D11 -3.13962 -0.00000 0.00000 -0.00000 -0.00000 -3.13962 D12 -3.07259 0.00000 0.00000 0.00000 0.00000 -3.07259 D13 0.07945 0.00000 0.00000 0.00000 0.00000 0.07946 D14 -1.38410 -0.00000 0.00000 0.00000 0.00000 -1.38410 D15 2.76128 -0.00000 0.00000 0.00000 0.00000 2.76128 D16 0.71209 0.00000 0.00000 0.00000 0.00000 0.71209 D17 1.67181 -0.00000 0.00000 -0.00000 -0.00000 1.67181 D18 -0.46600 -0.00000 0.00000 -0.00000 -0.00000 -0.46600 D19 -2.51518 0.00000 0.00000 -0.00000 -0.00000 -2.51518 D20 -0.00246 -0.00000 0.00000 -0.00000 -0.00000 -0.00246 D21 3.13093 -0.00000 0.00000 -0.00000 -0.00000 3.13092 D22 -0.00238 0.00000 0.00000 0.00000 0.00000 -0.00238 D23 -3.13562 0.00000 0.00000 0.00000 0.00000 -3.13562 D24 0.00638 -0.00000 0.00000 -0.00000 -0.00000 0.00638 D25 3.13693 -0.00000 0.00000 -0.00000 -0.00000 3.13693 D26 -0.00567 -0.00000 0.00000 -0.00000 -0.00000 -0.00567 D27 -3.14060 -0.00000 0.00000 -0.00001 -0.00001 -3.14061 D28 0.01041 -0.00000 0.00000 0.00000 0.00000 0.01041 D29 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-0.00000 -0.00000 -0.00302 D121 3.11986 -0.00000 0.00000 -0.00000 -0.00000 3.11986 D122 0.00151 -0.00000 0.00000 -0.00000 -0.00000 0.00151 D123 -0.01739 -0.00000 0.00000 -0.00000 -0.00000 -0.01739 D124 -3.13574 0.00000 0.00000 0.00000 0.00000 -3.13574 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000353 0.000006 NO RMS Displacement 0.000056 0.000004 NO Predicted change in Energy=-2.697650D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901141 8.086295 6.690736 2 9 0 -1.728375 11.014372 3.034125 3 9 0 2.309246 9.219958 -0.088450 4 8 0 1.183030 8.321566 4.465793 5 7 0 1.082091 11.276541 4.991514 6 7 0 2.353290 11.065680 5.388073 7 7 0 2.189091 12.999850 4.228910 8 7 0 -0.473188 7.322531 6.508626 9 7 0 3.562747 4.012973 12.045123 10 6 0 2.973030 12.125806 4.907900 11 6 0 1.006448 12.426902 4.299482 12 6 0 0.044181 10.308589 5.234527 13 6 0 0.064051 9.132852 4.228538 14 6 0 -1.251562 8.307412 4.386440 15 6 0 -1.243519 7.077572 3.477986 16 6 0 -1.419504 7.883118 5.814508 17 6 0 -2.169781 7.365910 8.062216 18 6 0 -0.873565 7.026032 7.791394 19 6 0 2.812853 4.525956 11.325763 20 6 0 0.072007 6.389150 8.713279 21 6 0 -0.186708 6.321790 10.085619 22 6 0 0.705742 5.710519 10.944443 23 6 0 1.886734 5.156813 10.440905 24 6 0 2.159034 5.224959 9.072409 25 6 0 1.257259 5.835890 8.221087 26 6 0 0.181203 9.636757 2.802573 27 6 0 1.215637 9.197580 1.983114 28 6 0 1.303590 9.659268 0.682835 29 6 0 0.394444 10.553040 0.148339 30 6 0 -0.638785 11.002661 0.958323 31 6 0 -0.723227 10.538852 2.255418 32 1 0 4.028604 12.277140 5.059663 33 1 0 0.081361 12.794392 3.887266 34 1 0 1.035054 7.887702 5.321172 35 1 0 -2.084292 8.956762 4.115787 36 1 0 -2.728236 7.215793 8.969679 37 1 0 -1.085680 6.764922 10.490649 38 1 0 0.501084 5.664487 12.004136 39 1 0 3.072560 4.797589 8.685231 40 1 0 1.460688 5.884118 7.161723 41 1 0 1.945499 8.504579 2.369606 42 1 0 0.500685 10.889591 -0.871967 43 1 0 -1.373833 11.707982 0.599931 44 1 0 -0.910529 10.826668 5.195703 45 1 0 0.187951 9.910934 6.236566 46 1 0 -0.383966 6.452754 3.711927 47 1 0 -2.151499 6.493586 3.618069 48 1 0 -1.181161 7.376818 2.433268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829060 0.000000 3 F 8.625004 5.410432 0.000000 4 O 4.656842 4.216297 4.776673 0.000000 5 N 5.378770 3.434942 5.616180 3.003073 0.000000 6 N 6.179216 4.712079 5.779354 3.122542 1.348209 7 N 7.490933 4.551502 5.739479 4.791098 2.185591 8 N 2.551755 5.222771 7.406996 2.813236 4.511620 9 N 9.329699 12.578301 13.263015 9.037327 10.424321 10 C 7.348609 5.181653 5.817910 4.227506 2.074583 11 C 6.310960 3.328006 5.588893 4.112496 1.344604 12 C 3.966618 2.912362 5.886401 2.415820 1.439877 13 C 3.993754 2.859988 4.866710 1.402351 2.492778 14 C 2.842496 3.063289 5.791092 2.435926 3.824628 15 C 3.753264 3.991302 5.470962 2.900245 5.032948 16 C 1.733293 4.198890 7.108842 2.963858 4.295418 17 C 1.713126 6.227986 9.483277 5.008880 5.941121 18 C 2.539030 6.266511 8.776989 4.119176 5.452590 19 C 8.173691 11.466192 12.351986 8.007632 9.417465 20 C 3.976254 7.542337 9.512579 4.796847 6.225624 21 C 4.691147 8.609334 10.869262 6.120272 7.218678 22 C 6.062008 9.830000 11.688119 7.001305 8.158406 23 C 6.750510 10.111400 11.294024 6.798001 8.233734 24 C 6.282117 9.224431 9.995195 5.635820 7.378019 25 C 4.969768 7.914244 9.033660 4.504035 6.329416 26 C 5.198326 2.365994 3.613904 2.345141 2.879575 27 C 6.351734 3.615600 2.342618 2.632900 3.659287 28 C 7.499925 4.069113 1.341349 4.014318 4.607532 29 C 7.729727 3.612056 2.345131 4.923592 4.944963 30 C 6.817917 2.344418 3.600645 4.775942 4.393524 31 C 5.516374 1.357507 4.053282 3.665506 3.359997 32 H 8.261050 6.232190 6.229416 4.908822 3.112520 33 H 6.238665 2.677959 5.791923 4.642687 2.127134 34 H 4.172382 4.758486 5.715111 0.970468 3.405160 35 H 2.838189 2.351686 6.086711 3.346844 4.021723 36 H 2.445661 7.117565 10.556639 6.066772 6.843542 37 H 4.413759 8.606430 11.378491 6.623373 7.436022 38 H 6.758145 10.679553 12.733478 8.021953 9.000532 39 H 7.104837 9.676382 9.854821 5.813122 7.718959 40 H 4.908866 7.316193 8.025764 3.645035 5.825063 41 H 6.506692 4.498666 2.585754 2.238046 3.911987 42 H 8.753591 4.499093 2.583111 5.962552 5.904928 43 H 7.248944 2.555797 4.497688 5.740231 5.050119 44 H 3.702338 2.318733 6.393023 3.345339 2.052953 45 H 3.616362 3.891723 6.706949 2.579130 2.052930 46 H 4.228229 4.803666 5.417904 2.552694 5.201499 47 H 3.541181 4.577939 6.408560 3.896053 5.934569 48 H 4.646259 3.727234 4.683926 3.257776 5.184088 6 7 8 9 10 6 N 0.000000 7 N 2.260892 0.000000 8 N 4.822425 6.672090 0.000000 9 N 9.773423 11.989332 7.608860 0.000000 10 C 1.318526 1.356297 6.124557 10.821542 0.000000 11 C 2.202711 1.316014 5.755367 11.718525 2.080452 12 C 2.434902 3.585358 3.287482 9.919642 3.462243 13 C 3.212625 4.412422 2.960522 9.977627 4.228648 14 C 4.648255 5.820815 2.465670 10.013751 5.718325 15 C 5.700041 6.886224 3.136589 10.290180 6.731167 16 C 4.954243 6.458872 1.300605 8.866872 6.173872 17 C 6.426314 8.089208 2.300859 7.743876 7.684714 18 C 5.701517 7.599845 1.376120 6.844969 7.008461 19 C 8.845076 11.070740 6.467125 1.158867 9.948485 20 C 6.175045 8.263956 2.455389 5.378909 7.470346 21 C 7.143040 9.194669 3.725377 4.819617 8.395196 22 C 7.890843 10.021629 4.864661 3.500806 9.095952 23 C 7.788678 10.009672 5.071724 2.586678 8.964433 24 C 6.908408 9.160203 4.231003 3.503762 8.101075 25 C 6.047972 8.253976 2.852556 4.823023 7.313284 26 C 3.666687 4.168507 4.417997 11.335189 4.292094 27 C 4.046949 4.521998 5.181525 11.559979 4.496366 28 C 5.021865 4.951591 6.523582 12.887437 5.169334 29 C 5.617356 5.085145 7.186253 13.940736 5.637032 30 C 5.345948 4.762603 6.661579 13.763203 5.468622 31 C 4.422220 4.293341 5.338260 12.521781 4.818340 32 H 2.093362 2.143891 6.849363 10.830980 1.077111 33 H 3.225295 2.145101 6.092645 12.481346 3.138543 34 H 3.441187 5.353401 2.001064 8.161757 4.678469 35 H 5.075271 5.883975 3.315425 10.918080 6.020531 36 H 7.312417 8.950437 3.339673 7.700187 8.550481 37 H 7.507284 9.423790 4.067257 5.621164 8.739525 38 H 8.739328 10.821786 5.822280 3.478930 9.910385 39 H 7.118818 9.376375 4.866752 3.484937 8.245053 40 H 5.548978 7.730821 2.497087 5.636261 6.806288 41 H 3.979532 4.870709 4.937486 10.789145 4.540048 42 H 6.530792 5.772595 8.255029 14.950429 6.406839 43 H 6.101663 5.247174 7.413233 14.648393 6.134198 44 H 3.278208 3.907052 3.767494 10.646652 4.105195 45 H 2.596550 4.192451 2.685322 8.939493 3.798378 46 H 5.619708 7.053535 2.930187 9.537884 6.699500 47 H 6.658084 7.845082 3.443718 10.479565 7.723106 48 H 5.901772 6.797163 4.136752 11.234228 6.777462 11 12 13 14 15 11 C 0.000000 12 C 2.507492 0.000000 13 C 3.426939 1.547503 0.000000 14 C 4.698550 2.530397 1.561129 0.000000 15 C 5.861104 3.896546 2.548969 1.529006 0.000000 16 C 5.369033 2.891653 2.505609 1.499202 2.477742 17 C 7.061178 4.642931 4.775896 3.903957 4.685751 18 C 6.700544 4.260869 4.244026 3.657666 4.329550 19 C 10.726447 8.843503 8.896629 8.886680 9.195243 20 C 7.537190 5.240657 5.257459 4.914580 5.441767 21 C 8.495610 6.283388 6.501565 6.128397 6.734156 22 C 9.452815 7.360913 7.564887 7.319992 7.836863 23 C 9.557519 7.552627 7.597669 7.512105 7.872105 24 C 8.716494 6.711575 6.566862 6.564449 6.804933 25 C 7.673548 5.513269 5.313582 5.206450 5.503878 26 C 3.272106 2.526763 1.516911 2.515673 3.005901 27 C 3.979679 3.630198 2.524335 3.557450 3.574427 28 C 4.563795 4.767140 3.792832 4.698192 4.578841 29 C 4.595422 5.104092 4.332911 5.070867 5.084128 30 C 3.987305 4.385669 3.832032 4.403618 4.703268 31 C 3.276386 3.084968 2.547517 3.130451 3.707538 32 H 3.119893 4.447628 5.127864 6.640190 7.571822 33 H 1.077384 2.827670 3.677451 4.707319 5.882589 34 H 4.652849 2.617256 1.920181 2.505692 3.040648 35 H 4.650622 2.758516 2.158494 1.090113 2.155236 36 H 7.931851 5.585969 5.826698 4.937436 5.690534 37 H 8.646708 6.439020 6.792865 6.298266 7.021403 38 H 10.263885 8.222168 8.525285 8.251430 8.816784 39 H 9.039360 7.172834 6.907079 7.035374 7.137384 40 H 7.155891 5.029564 4.594392 4.575024 4.723026 41 H 4.471113 3.882941 2.718491 3.785194 3.665336 42 H 5.418765 6.151035 5.412202 6.114644 6.041178 43 H 4.457495 5.044655 4.676066 5.090824 5.453520 44 H 2.653066 1.086915 2.180419 2.667932 4.137288 45 H 3.279074 1.087603 2.157068 2.840149 4.205569 46 H 6.161892 4.167623 2.765959 2.155793 1.088097 47 H 6.755826 4.689156 3.499580 2.165697 1.088619 48 H 5.811346 4.236012 2.803070 2.164681 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.425410 0.000000 18 C 2.222774 1.367128 0.000000 19 C 7.717339 6.598691 5.686108 0.000000 20 C 3.586004 2.530526 1.466151 4.220047 0.000000 21 C 4.711680 3.019425 2.496237 3.709493 1.398137 22 C 5.962641 4.395018 3.763841 2.447144 2.416661 23 C 6.306148 5.195536 4.258303 1.427813 2.792236 24 C 5.521383 4.933843 3.752536 2.448201 2.416609 25 C 4.140994 3.756435 2.478202 3.711443 1.397559 26 C 3.835266 6.192553 5.728591 10.280595 6.745022 27 C 4.832324 7.195245 6.543432 10.566942 7.381754 28 C 6.074867 8.472252 7.887049 11.912207 8.757768 29 C 6.521071 8.908564 8.512575 12.927075 9.528912 30 C 5.824397 8.126204 7.909460 12.702178 9.051467 31 C 4.494980 6.773402 6.558165 11.442462 7.717279 32 H 7.039823 8.459047 7.685554 10.041062 7.979473 33 H 5.485205 7.208763 7.030511 11.452481 8.019827 34 H 2.503649 4.249300 3.238409 7.107533 3.831384 35 H 2.116673 4.255869 4.324773 9.777414 5.690272 36 H 3.480404 1.076056 2.205487 6.594696 2.930946 37 H 4.819554 2.726490 2.720137 4.572630 2.154179 38 H 6.849999 5.056392 4.635802 2.664717 3.396907 39 H 6.159560 5.870823 4.619177 2.667141 3.396641 40 H 3.755861 4.023295 2.673796 4.583906 2.142620 41 H 4.855595 7.116031 6.287209 9.838419 6.944580 42 H 7.578585 9.968317 9.584856 13.950863 10.597862 43 H 6.467108 8.670226 8.595817 13.570310 9.808509 44 H 3.050649 4.666847 4.602588 9.546737 5.747198 45 H 2.621848 3.920338 3.444846 7.860536 4.307031 46 H 2.745747 4.790407 4.148542 8.479546 5.022497 47 H 2.700177 4.528987 4.396959 9.376828 5.560221 48 H 3.427234 5.715115 5.378399 10.156576 6.479542 21 22 23 24 25 21 C 0.000000 22 C 1.381194 0.000000 23 C 2.404696 1.398172 0.000000 24 C 2.780673 2.419161 1.396987 0.000000 25 C 2.407824 2.781466 2.405197 1.382456 0.000000 26 C 8.010438 9.054310 9.017918 7.917488 6.705578 27 C 8.711333 9.629382 9.397468 8.181065 7.086255 28 C 10.088215 11.011386 10.762531 9.527845 8.452550 29 C 10.816227 11.836502 11.716788 10.542356 9.389634 30 C 10.267544 11.381436 11.422414 10.346401 9.112532 31 C 8.909742 10.042604 10.138069 9.111326 7.850439 32 H 8.859756 9.422980 9.178476 8.326505 7.691857 33 H 8.965825 10.018725 10.224587 9.407378 8.281636 34 H 5.161854 6.039018 5.864706 4.735537 3.559328 35 H 6.795793 8.059337 8.379486 7.516666 6.144859 36 H 2.916150 4.237658 5.263255 5.278199 4.283537 37 H 1.081002 2.127648 3.379902 3.861484 3.391662 38 H 2.141451 1.080256 2.149756 3.396617 3.861688 39 H 3.860971 3.396955 2.148863 1.080315 2.142152 40 H 3.384470 3.861224 3.385783 2.138434 1.079798 41 H 8.297453 9.103383 8.738241 7.465190 6.468029 42 H 11.891426 12.903192 12.758015 11.564117 10.430529 43 H 10.972630 12.136849 12.263518 11.238044 9.974274 44 H 6.687984 7.863544 8.214870 7.471962 6.225763 45 H 5.276129 6.330537 6.569932 5.821129 4.657009 46 H 6.378088 7.351711 7.219050 6.058803 4.838044 47 H 6.761591 7.902706 8.040235 7.066819 5.765412 48 H 7.788485 8.875644 8.857915 7.737286 6.466777 26 27 28 29 30 26 C 0.000000 27 C 1.390842 0.000000 28 C 2.398655 1.382612 0.000000 29 C 2.816027 2.424465 1.382412 0.000000 30 C 2.437074 2.783414 2.377692 1.387731 0.000000 31 C 1.389658 2.373258 2.711950 2.385199 1.380110 32 H 5.183490 5.182820 5.782350 6.348286 6.342697 33 H 3.340238 4.224859 4.646636 4.370499 3.508222 34 H 3.183017 3.590407 4.972397 5.854282 5.615973 35 H 2.705437 3.936473 4.874055 4.942963 4.030480 36 H 7.235959 8.264001 9.534043 9.935009 9.104285 37 H 8.304152 9.142868 10.501383 11.113235 10.441426 38 H 10.027463 10.649611 12.032212 12.824557 12.320933 39 H 8.147586 8.229609 9.529088 10.638424 10.582160 40 H 5.892500 6.152810 7.500161 8.492542 8.312005 41 H 2.140567 1.078112 2.142557 3.396468 3.861432 42 H 3.895370 3.394929 2.139103 1.079619 2.158967 43 H 3.399962 3.862728 3.372343 2.159775 1.079916 44 H 2.887012 4.182731 5.160535 5.220509 4.249730 45 H 3.444928 4.433607 5.670266 6.125476 5.453000 46 H 3.359199 3.616849 4.722814 5.487935 5.324370 47 H 3.998257 4.617604 5.529447 5.916082 5.449248 48 H 2.664535 3.043428 3.800997 4.218035 3.951755 31 32 33 34 35 31 C 0.000000 32 H 5.784923 0.000000 33 H 2.897887 4.150035 0.000000 34 H 4.418031 5.319483 5.200118 0.000000 35 H 2.795796 7.020207 4.412446 3.510863 0.000000 36 H 7.755262 9.303782 8.052673 5.284450 5.196721 37 H 9.066032 9.275562 9.017825 5.699266 6.814709 38 H 10.967947 10.217450 10.811813 7.063272 8.930246 39 H 9.418736 8.366747 9.793702 5.001712 8.048084 40 H 7.106888 7.203025 7.770231 2.753750 5.593366 41 H 3.357589 5.080152 4.917397 3.149792 4.415068 42 H 3.376613 7.039583 5.143384 6.903033 5.941012 43 H 2.128565 7.028475 3.755589 6.533559 4.520532 44 H 2.960269 5.149506 2.562771 3.526834 2.457740 45 H 4.132077 4.662043 3.720874 2.376762 3.251344 46 H 4.351174 7.430386 6.361104 2.581155 3.053566 47 H 4.501217 8.586114 6.690164 3.872756 2.513856 48 H 3.199968 7.619236 5.749625 3.675949 2.478455 36 37 38 39 40 36 H 0.000000 37 H 2.283555 0.000000 38 H 4.694996 2.453451 0.000000 39 H 6.291093 4.941749 4.287088 0.000000 40 H 4.752804 4.282704 4.941461 2.469768 0.000000 41 H 8.189367 8.841141 10.147739 7.409396 5.483268 42 H 10.990029 12.191738 13.895889 11.621835 9.514017 43 H 9.595148 11.060885 13.042049 11.528053 9.220033 44 H 5.530405 6.675696 8.659996 8.024438 5.823805 45 H 4.820565 5.442128 7.169047 6.361071 4.323311 46 H 5.807046 6.822090 8.376479 6.278606 3.953123 47 H 5.430832 6.960024 8.834575 7.472839 5.096746 48 H 6.718932 8.081146 9.867296 7.989593 5.618345 41 42 43 44 45 41 H 0.000000 42 H 4.275929 0.000000 43 H 4.940800 2.519934 0.000000 44 H 4.640669 6.229936 4.702391 0.000000 45 H 4.474392 7.182396 6.118840 1.768792 0.000000 46 H 3.382044 6.440514 6.187227 4.648653 4.319711 47 H 4.731611 6.820511 6.074854 4.775409 4.899777 48 H 3.324439 5.108107 4.707147 4.427838 4.770879 46 47 48 46 H 0.000000 47 H 1.770494 0.000000 48 H 1.767592 1.767883 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393428 0.0703517 0.0656439 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.7057348054 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.6659122500 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65150.chk" B after Tr= 0.000028 0.000019 -0.000025 Rot= 1.000000 -0.000001 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 2999 2894. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2834 868. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54787844 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 -0.000000303 0.000000518 -0.000000560 2 9 0.000000960 0.000001062 0.000000257 3 9 0.000000943 0.000000787 0.000000510 4 8 0.000000069 0.000000080 0.000000053 5 7 0.000000881 -0.000000441 0.000000838 6 7 0.000000374 -0.000000340 0.000000848 7 7 0.000001464 -0.000000107 0.000001414 8 7 -0.000000407 -0.000000009 -0.000000500 9 7 -0.000002170 -0.000002306 -0.000000584 10 6 0.000000945 -0.000000502 0.000001068 11 6 0.000001279 0.000000147 0.000000955 12 6 0.000000538 0.000000333 0.000000390 13 6 0.000000374 0.000000071 0.000000109 14 6 0.000000047 0.000000693 -0.000000262 15 6 -0.000000084 0.000000800 -0.000000630 16 6 -0.000000146 0.000000326 -0.000000337 17 6 -0.000000828 0.000000028 -0.000000610 18 6 -0.000000706 -0.000000149 -0.000000641 19 6 -0.000001735 -0.000001882 -0.000000392 20 6 -0.000000997 -0.000000701 -0.000000456 21 6 -0.000001287 -0.000000929 -0.000000498 22 6 -0.000001678 -0.000001285 -0.000000542 23 6 -0.000001539 -0.000001599 -0.000000533 24 6 -0.000001264 -0.000001288 -0.000000493 25 6 -0.000001088 -0.000000771 -0.000000570 26 6 0.000000607 0.000000693 0.000000282 27 6 0.000000683 0.000000583 0.000000273 28 6 0.000001183 0.000000757 0.000000307 29 6 0.000001225 0.000001211 0.000000496 30 6 0.000001277 0.000001289 0.000000379 31 6 0.000001027 0.000000971 0.000000304 32 1 0.000000933 -0.000000834 0.000001388 33 1 0.000001177 0.000000412 0.000000889 34 1 -0.000000131 -0.000000158 -0.000000016 35 1 0.000000330 0.000000908 -0.000000274 36 1 -0.000000874 -0.000000002 -0.000000799 37 1 -0.000001168 -0.000000840 -0.000000614 38 1 -0.000001705 -0.000001533 -0.000000596 39 1 -0.000001366 -0.000001403 -0.000000450 40 1 -0.000000890 -0.000000655 -0.000000411 41 1 0.000000472 0.000000270 0.000000241 42 1 0.000001542 0.000001389 0.000000544 43 1 0.000001534 0.000001512 0.000000452 44 1 0.000000585 0.000000373 0.000000348 45 1 0.000000203 -0.000000158 0.000000294 46 1 -0.000000226 0.000000575 -0.000000559 47 1 -0.000000200 0.000001031 -0.000000829 48 1 0.000000138 0.000001071 -0.000000482 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002306 RMS 0.000000862 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 0.000000052 Search for a local minimum. Step number 208 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 208 DE= 3.91D-11 DEPred=-2.70D-11 R=-1.45D+00 Trust test=-1.45D+00 RLast= 1.61D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 ITU= -1 0 -1 -1 -1 -1 0 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00173 0.00196 0.00310 0.00371 0.00691 Eigenvalues --- 0.00860 0.01142 0.01376 0.01700 0.01776 Eigenvalues --- 0.01839 0.01878 0.01945 0.02113 0.02127 Eigenvalues --- 0.02183 0.02194 0.02222 0.02231 0.02237 Eigenvalues --- 0.02247 0.02257 0.02267 0.02281 0.02296 Eigenvalues --- 0.02310 0.02319 0.02320 0.02335 0.02404 Eigenvalues --- 0.02503 0.02589 0.02658 0.03770 0.04565 Eigenvalues --- 0.04861 0.05001 0.05392 0.05463 0.05590 Eigenvalues --- 0.05706 0.06019 0.06601 0.06758 0.07133 Eigenvalues --- 0.07617 0.08081 0.08322 0.09526 0.12798 Eigenvalues --- 0.15292 0.15551 0.15887 0.15922 0.15996 Eigenvalues --- 0.16001 0.16001 0.16003 0.16006 0.16021 Eigenvalues --- 0.16031 0.16130 0.16233 0.16700 0.17182 Eigenvalues --- 0.19021 0.19625 0.20968 0.22059 0.22245 Eigenvalues --- 0.22712 0.23006 0.23139 0.23777 0.24111 Eigenvalues --- 0.24488 0.24647 0.24897 0.25001 0.25008 Eigenvalues --- 0.25607 0.25786 0.26023 0.26425 0.27438 Eigenvalues --- 0.29720 0.29863 0.30634 0.30965 0.32535 Eigenvalues --- 0.33769 0.34294 0.34803 0.34988 0.35047 Eigenvalues --- 0.35136 0.35329 0.35526 0.35894 0.35955 Eigenvalues --- 0.35992 0.36022 0.36034 0.36084 0.36179 Eigenvalues --- 0.36504 0.36575 0.36637 0.37341 0.38356 Eigenvalues --- 0.39233 0.41306 0.41933 0.42929 0.43212 Eigenvalues --- 0.43499 0.44250 0.46140 0.46472 0.47200 Eigenvalues --- 0.47266 0.47540 0.48007 0.48353 0.48635 Eigenvalues --- 0.48856 0.50051 0.51082 0.52332 0.52822 Eigenvalues --- 0.53079 0.53695 0.54955 0.56202 0.60955 Eigenvalues --- 0.64658 0.68365 1.29424 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 208 207 206 205 204 203 202 201 200 199 RFO step: Lambda=-5.32658761D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.44845 0.55155 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003063 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27545 0.00000 0.00000 -0.00000 -0.00000 3.27545 R2 3.23734 -0.00000 -0.00000 0.00000 -0.00000 3.23734 R3 2.56532 0.00000 0.00000 0.00000 0.00000 2.56532 R4 2.53478 -0.00000 -0.00000 -0.00000 -0.00000 2.53478 R5 2.65006 -0.00000 -0.00000 -0.00000 -0.00000 2.65006 R6 1.83392 0.00000 -0.00000 0.00000 0.00000 1.83392 R7 2.54775 -0.00000 -0.00000 -0.00000 -0.00000 2.54775 R8 2.54093 0.00000 0.00000 0.00000 0.00000 2.54093 R9 2.72097 -0.00000 -0.00000 -0.00000 -0.00000 2.72097 R10 2.49165 0.00000 0.00000 0.00000 0.00000 2.49165 R11 2.56303 -0.00000 -0.00000 0.00000 -0.00000 2.56303 R12 2.48691 0.00000 0.00000 -0.00000 -0.00000 2.48691 R13 2.45779 -0.00000 -0.00000 0.00000 -0.00000 2.45779 R14 2.60049 0.00000 0.00000 -0.00000 0.00000 2.60049 R15 2.18994 -0.00000 0.00000 0.00000 0.00000 2.18994 R16 2.03545 -0.00000 -0.00000 -0.00000 -0.00000 2.03545 R17 2.03596 0.00000 0.00000 -0.00000 0.00000 2.03596 R18 2.92436 0.00000 0.00000 0.00000 0.00000 2.92436 R19 2.05397 0.00000 -0.00000 -0.00000 -0.00000 2.05397 R20 2.05527 0.00000 -0.00000 0.00000 -0.00000 2.05527 R21 2.95011 -0.00000 -0.00000 -0.00000 -0.00000 2.95011 R22 2.86655 0.00000 0.00000 0.00000 0.00000 2.86655 R23 2.88940 0.00000 0.00000 0.00000 0.00000 2.88940 R24 2.83308 -0.00000 0.00000 -0.00000 0.00000 2.83308 R25 2.06002 -0.00000 0.00000 -0.00000 0.00000 2.06002 R26 2.05621 0.00000 0.00000 0.00000 0.00000 2.05621 R27 2.05719 -0.00000 -0.00000 -0.00000 -0.00000 2.05719 R28 2.05700 -0.00000 -0.00000 -0.00000 -0.00000 2.05700 R29 2.58350 0.00000 0.00000 -0.00000 0.00000 2.58350 R30 2.03345 -0.00000 -0.00000 -0.00000 -0.00000 2.03345 R31 2.77062 0.00000 0.00000 -0.00000 0.00000 2.77062 R32 2.69818 0.00000 -0.00000 0.00000 0.00000 2.69818 R33 2.64210 0.00000 0.00000 0.00000 0.00000 2.64210 R34 2.64100 0.00000 0.00000 -0.00000 0.00000 2.64100 R35 2.61008 0.00000 -0.00000 0.00000 -0.00000 2.61008 R36 2.04280 -0.00000 -0.00000 -0.00000 -0.00000 2.04280 R37 2.64216 0.00000 0.00000 0.00000 0.00000 2.64216 R38 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R39 2.63992 0.00000 -0.00000 0.00000 -0.00000 2.63992 R40 2.61246 0.00000 0.00000 0.00000 0.00000 2.61246 R41 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R42 2.04052 -0.00000 -0.00000 -0.00000 -0.00000 2.04052 R43 2.62831 0.00000 0.00000 0.00000 0.00000 2.62831 R44 2.62607 0.00000 -0.00000 -0.00000 -0.00000 2.62607 R45 2.61276 0.00000 -0.00000 0.00000 0.00000 2.61276 R46 2.03734 0.00000 0.00000 0.00000 0.00000 2.03734 R47 2.61238 0.00000 0.00000 0.00000 0.00000 2.61238 R48 2.62243 -0.00000 -0.00000 -0.00000 -0.00000 2.62243 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60803 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A18 1.92858 0.00000 0.00000 -0.00000 0.00000 1.92858 A19 1.89594 0.00000 0.00000 -0.00000 0.00000 1.89594 A20 1.90001 -0.00000 -0.00000 -0.00000 -0.00000 1.90001 A21 1.91750 -0.00000 0.00000 0.00000 0.00000 1.91750 A22 1.92777 -0.00000 0.00000 0.00000 0.00000 1.92777 A23 1.86460 0.00000 -0.00000 0.00000 -0.00000 1.86460 A24 1.90196 0.00000 0.00000 -0.00000 0.00000 1.90196 A25 1.93875 -0.00000 -0.00000 -0.00000 -0.00000 1.93874 A26 1.91326 -0.00000 -0.00000 0.00000 -0.00000 1.91326 A27 1.93988 -0.00000 0.00000 0.00000 0.00000 1.93988 A28 1.91813 0.00000 0.00000 -0.00000 0.00000 1.91813 A29 1.87935 0.00000 -0.00000 -0.00000 -0.00000 1.87935 A30 1.91655 0.00000 -0.00000 0.00000 -0.00000 1.91655 A31 1.91307 -0.00000 -0.00000 -0.00000 -0.00000 1.91307 A32 1.89601 -0.00000 -0.00000 -0.00000 -0.00000 1.89601 A33 1.91589 -0.00000 -0.00000 -0.00000 -0.00000 1.91589 A34 1.92905 0.00000 0.00000 -0.00000 0.00000 1.92905 A35 1.92775 -0.00000 -0.00000 -0.00000 -0.00000 1.92775 A36 1.89987 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000193 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-2.833008D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901152 8.086281 6.690733 2 9 0 -1.728368 11.014383 3.034130 3 9 0 2.309231 9.219942 -0.088457 4 8 0 1.183023 8.321558 4.465790 5 7 0 1.082106 11.276532 4.991512 6 7 0 2.353303 11.065663 5.388068 7 7 0 2.189116 12.999835 4.228908 8 7 0 -0.473191 7.322539 6.508630 9 7 0 3.562760 4.013000 12.045127 10 6 0 2.973051 12.125785 4.907895 11 6 0 1.006469 12.426895 4.299481 12 6 0 0.044189 10.308588 5.234527 13 6 0 0.064049 9.132851 4.228538 14 6 0 -1.251569 8.307419 4.386444 15 6 0 -1.243538 7.077581 3.477986 16 6 0 -1.419509 7.883122 5.814510 17 6 0 -2.169791 7.365895 8.062212 18 6 0 -0.873570 7.026029 7.791394 19 6 0 2.812863 4.525978 11.325767 20 6 0 0.072005 6.389152 8.713281 21 6 0 -0.186735 6.321744 10.085613 22 6 0 0.705719 5.710480 10.944438 23 6 0 1.886740 5.156827 10.440907 24 6 0 2.159064 5.225020 9.072419 25 6 0 1.257284 5.835944 8.221097 26 6 0 0.181200 9.636755 2.802573 27 6 0 1.215628 9.197571 1.983110 28 6 0 1.303581 9.659258 0.682831 29 6 0 0.394439 10.553037 0.148337 30 6 0 -0.638784 11.002665 0.958325 31 6 0 -0.723226 10.538857 2.255420 32 1 0 4.028625 12.277111 5.059657 33 1 0 0.081384 12.794392 3.887267 34 1 0 1.035048 7.887698 5.321171 35 1 0 -2.084295 8.956775 4.115795 36 1 0 -2.728249 7.215771 8.969673 37 1 0 -1.085731 6.764831 10.490639 38 1 0 0.501042 5.664411 12.004125 39 1 0 3.072611 4.797691 8.685246 40 1 0 1.460732 5.884207 7.161737 41 1 0 1.945486 8.504565 2.369601 42 1 0 0.500680 10.889587 -0.871968 43 1 0 -1.373828 11.707991 0.599935 44 1 0 -0.910518 10.826674 5.195704 45 1 0 0.187958 9.910933 6.236566 46 1 0 -0.383985 6.452761 3.711917 47 1 0 -2.151518 6.493598 3.618076 48 1 0 -1.181189 7.376830 2.433268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829074 0.000000 3 F 8.625004 5.410432 0.000000 4 O 4.656846 4.216297 4.776672 0.000000 5 N 5.378791 3.434942 5.616181 3.003072 0.000000 6 N 6.179236 4.712080 5.779356 3.122541 1.348209 7 N 7.490956 4.551505 5.739483 4.791097 2.185591 8 N 2.551755 5.222770 7.406994 2.813233 4.511614 9 N 9.329701 12.578294 13.263010 9.037322 10.424301 10 C 7.348630 5.181655 5.817914 4.227505 2.074583 11 C 6.310984 3.328008 5.588894 4.112496 1.344604 12 C 3.966638 2.912362 5.886402 2.415820 1.439876 13 C 3.993762 2.859989 4.866710 1.402351 2.492777 14 C 2.842495 3.063290 5.791091 2.435926 3.824628 15 C 3.753252 3.991300 5.470959 2.900247 5.032948 16 C 1.733293 4.198894 7.108841 2.963857 4.295421 17 C 1.713126 6.227996 9.483277 5.008884 5.941138 18 C 2.539030 6.266515 8.776989 4.119177 5.452595 19 C 8.173693 11.466186 12.351982 8.007627 9.417446 20 C 3.976255 7.542338 9.512578 4.796846 6.225621 21 C 4.691147 8.609351 10.869273 6.120287 7.218709 22 C 6.062009 9.830012 11.688128 7.001316 8.158427 23 C 6.750512 10.111396 11.294021 6.797998 8.233720 24 C 6.282119 9.224413 9.995179 5.635800 7.377971 25 C 4.969770 7.914226 9.033644 4.504012 6.329369 26 C 5.198332 2.365994 3.613904 2.345141 2.879575 27 C 6.351737 3.615600 2.342618 2.632899 3.659288 28 C 7.499928 4.069113 1.341349 4.014318 4.607532 29 C 7.729732 3.612056 2.345132 4.923592 4.944964 30 C 6.817925 2.344418 3.600646 4.775942 4.393525 31 C 5.516384 1.357507 4.053282 3.665506 3.359997 32 H 8.261070 6.232192 6.229420 4.908821 3.112520 33 H 6.238690 2.677961 5.791923 4.642686 2.127133 34 H 4.172386 4.758486 5.715111 0.970468 3.405156 35 H 2.838190 2.351688 6.086712 3.346844 4.021722 36 H 2.445659 7.117576 10.556639 6.066777 6.843563 37 H 4.413759 8.606463 11.378515 6.623402 7.436085 38 H 6.758144 10.679574 12.733495 8.021972 9.000572 39 H 7.104839 9.676351 9.854792 5.813088 7.718884 40 H 4.908870 7.316161 8.025733 3.644988 5.824981 41 H 6.506692 4.498666 2.585754 2.238046 3.911988 42 H 8.753596 4.499093 2.583111 5.962552 5.904929 43 H 7.248954 2.555797 4.497688 5.740231 5.050120 44 H 3.702363 2.318732 6.393022 3.345339 2.052953 45 H 3.616382 3.891722 6.706950 2.579131 2.052930 46 H 4.228222 4.803661 5.417891 2.552693 5.201496 47 H 3.541159 4.577942 6.408559 3.896053 5.934569 48 H 4.646246 3.727228 4.683929 3.257784 5.184090 6 7 8 9 10 6 N 0.000000 7 N 2.260892 0.000000 8 N 4.822417 6.672084 0.000000 9 N 9.773396 11.989303 7.608861 0.000000 10 C 1.318526 1.356297 6.124549 10.821512 0.000000 11 C 2.202711 1.316014 5.755361 11.718502 2.080451 12 C 2.434902 3.585358 3.287477 9.919629 3.462243 13 C 3.212625 4.412423 2.960520 9.977621 4.228649 14 C 4.648254 5.820816 2.465671 10.013752 5.718325 15 C 5.700042 6.886224 3.136597 10.290193 6.731168 16 C 4.954244 6.458875 1.300604 8.866873 6.173874 17 C 6.426330 8.089226 2.300858 7.743879 7.684731 18 C 5.701520 7.599849 1.376120 6.844970 7.008464 19 C 8.845052 11.070715 6.467126 1.158867 9.948457 20 C 6.175040 8.263951 2.455389 5.378910 7.470340 21 C 7.143073 9.194703 3.725381 4.819617 8.395231 22 C 7.890865 10.021652 4.864664 3.500806 9.095975 23 C 7.788659 10.009653 5.071725 2.586678 8.964411 24 C 6.908349 9.160145 4.231001 3.503763 8.101012 25 C 6.047915 8.253922 2.852552 4.823024 7.313225 26 C 3.666688 4.168509 4.417995 11.335184 4.292095 27 C 4.046951 4.522001 5.181523 11.559974 4.496369 28 C 5.021867 4.951594 6.523580 12.887431 5.169337 29 C 5.617358 5.085149 7.186252 13.940730 5.637035 30 C 5.345950 4.762606 6.661578 13.763196 5.468625 31 C 4.422221 4.293344 5.338259 12.521775 4.818342 32 H 2.093362 2.143891 6.849355 10.830945 1.077111 33 H 3.225294 2.145101 6.092640 12.481326 3.138543 34 H 3.441182 5.353397 2.001062 8.161753 4.678465 35 H 5.075270 5.883976 3.315424 10.918079 6.020531 36 H 7.312437 8.950459 3.339673 7.700192 8.550502 37 H 7.507352 9.423862 4.067264 5.621163 8.739597 38 H 8.739371 10.821832 5.822284 3.478931 9.910432 39 H 7.118726 9.376283 4.866747 3.484937 8.244953 40 H 5.548880 7.730730 2.497080 5.636261 6.806188 41 H 3.979533 4.870712 4.937484 10.789140 4.540051 42 H 6.530795 5.772600 8.255028 14.950423 6.406842 43 H 6.101665 5.247178 7.413232 14.648386 6.134201 44 H 3.278208 3.907051 3.767491 10.646641 4.105195 45 H 2.596550 4.192450 2.685315 8.939479 3.798378 46 H 5.619706 7.053532 2.930200 9.537905 6.699496 47 H 6.658083 7.845084 3.443722 10.479577 7.723106 48 H 5.901777 6.797166 4.136760 11.234245 6.777467 11 12 13 14 15 11 C 0.000000 12 C 2.507492 0.000000 13 C 3.426940 1.547503 0.000000 14 C 4.698551 2.530397 1.561129 0.000000 15 C 5.861104 3.896547 2.548969 1.529006 0.000000 16 C 5.369037 2.891657 2.505609 1.499202 2.477742 17 C 7.061197 4.642947 4.775902 3.903956 4.685744 18 C 6.700549 4.260874 4.244028 3.657667 4.329553 19 C 10.726427 8.843491 8.896624 8.886681 9.195256 20 C 7.537187 5.240656 5.257458 4.914581 5.441773 21 C 8.495642 6.283414 6.501581 6.128402 6.734156 22 C 9.452837 7.360930 7.564898 7.319997 7.836866 23 C 9.557504 7.552618 7.597665 7.512106 7.872116 24 C 8.716445 6.711541 6.566842 6.564447 6.804951 25 C 7.673501 5.513233 5.313561 5.206447 5.503896 26 C 3.272107 2.526763 1.516911 2.515673 3.005899 27 C 3.979680 3.630198 2.524335 3.557449 3.574424 28 C 4.563797 4.767140 3.792832 4.698192 4.578838 29 C 4.595424 5.104092 4.332911 5.070867 5.084124 30 C 3.987307 4.385669 3.832032 4.403618 4.703264 31 C 3.276388 3.084967 2.547517 3.130451 3.707535 32 H 3.119893 4.447628 5.127865 6.640190 7.571822 33 H 1.077384 2.827669 3.677451 4.707320 5.882588 34 H 4.652846 2.617254 1.920180 2.505693 3.040653 35 H 4.650623 2.758514 2.158494 1.090114 2.155236 36 H 7.931874 5.585986 5.826705 4.937435 5.690526 37 H 8.646774 6.439072 6.792895 6.298276 7.021397 38 H 10.263927 8.222199 8.525304 8.251437 8.816783 39 H 9.039282 7.172781 6.907047 7.035369 7.137408 40 H 7.155811 5.029501 4.594352 4.575017 4.723054 41 H 4.471115 3.882941 2.718491 3.785193 3.665334 42 H 5.418767 6.151035 5.412202 6.114644 6.041174 43 H 4.457497 5.044655 4.676066 5.090824 5.453517 44 H 2.653066 1.086915 2.180419 2.667933 4.137288 45 H 3.279073 1.087603 2.157068 2.840149 4.205570 46 H 6.161889 4.167622 2.765956 2.155793 1.088097 47 H 6.755828 4.689157 3.499580 2.165697 1.088619 48 H 5.811347 4.236013 2.803073 2.164681 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.425409 0.000000 18 C 2.222775 1.367128 0.000000 19 C 7.717340 6.598694 5.686109 0.000000 20 C 3.586004 2.530526 1.466151 4.220048 0.000000 21 C 4.711683 3.019423 2.496238 3.709493 1.398137 22 C 5.962644 4.395018 3.763842 2.447144 2.416661 23 C 6.306149 5.195538 4.258304 1.427813 2.792237 24 C 5.521382 4.933847 3.752536 2.448202 2.416609 25 C 4.140992 3.756439 2.478202 3.711444 1.397559 26 C 3.835266 6.192558 5.728593 10.280590 6.745022 27 C 4.832324 7.195247 6.543433 10.566938 7.381754 28 C 6.074867 8.472254 7.887049 11.912203 8.757767 29 C 6.521071 8.908567 8.512576 12.927070 9.528911 30 C 5.824398 8.126210 7.909462 12.702173 9.051467 31 C 4.494982 6.773409 6.558168 11.442457 7.717279 32 H 7.039824 8.459063 7.685556 10.041030 7.979466 33 H 5.485209 7.208782 7.030516 11.452464 8.019825 34 H 2.503649 4.249304 3.238410 7.107528 3.831384 35 H 2.116673 4.255869 4.324773 9.777413 5.690271 36 H 3.480403 1.076056 2.205488 6.594701 2.930948 37 H 4.819560 2.726485 2.720139 4.572629 2.154179 38 H 6.850002 5.056389 4.635803 2.664717 3.396908 39 H 6.159557 5.870828 4.619178 2.667142 3.396641 40 H 3.755858 4.023301 2.673797 4.583905 2.142620 41 H 4.855593 7.116031 6.287209 9.838415 6.944579 42 H 7.578585 9.968320 9.584858 13.950858 10.597862 43 H 6.467110 8.670233 8.595820 13.570305 9.808510 44 H 3.050655 4.666866 4.602594 9.546727 5.747199 45 H 2.621850 3.920355 3.444852 7.860524 4.307029 46 H 2.745750 4.790405 4.148550 8.479566 5.022510 47 H 2.700173 4.528971 4.396956 9.376839 5.560222 48 H 3.427233 5.715109 5.378402 10.156592 6.479550 21 22 23 24 25 21 C 0.000000 22 C 1.381194 0.000000 23 C 2.404696 1.398172 0.000000 24 C 2.780672 2.419161 1.396987 0.000000 25 C 2.407824 2.781466 2.405197 1.382456 0.000000 26 C 8.010453 9.054321 9.017914 7.917470 6.705559 27 C 8.711347 9.629392 9.397464 8.181047 7.086236 28 C 10.088228 11.011396 10.762528 9.527827 8.452533 29 C 10.816240 11.836513 11.716784 10.542338 9.389617 30 C 10.267559 11.381448 11.422410 10.346383 9.112515 31 C 8.909758 10.042615 10.138065 9.111307 7.850420 32 H 8.859791 9.423004 9.178452 8.326435 7.691793 33 H 8.965855 10.018745 10.224574 9.407335 8.281595 34 H 5.161868 6.039028 5.864703 4.735518 3.559305 35 H 6.795797 8.059340 8.379485 7.516662 6.144855 36 H 2.916145 4.237657 5.263260 5.278208 4.283545 37 H 1.081002 2.127647 3.379901 3.861484 3.391662 38 H 2.141451 1.080256 2.149756 3.396617 3.861688 39 H 3.860971 3.396955 2.148863 1.080315 2.142152 40 H 3.384470 3.861224 3.385782 2.138434 1.079798 41 H 8.297465 9.103393 8.738237 7.465172 6.468011 42 H 11.891439 12.903203 12.758011 11.564099 10.430512 43 H 10.972645 12.136861 12.263515 11.238026 9.974257 44 H 6.688009 7.863561 8.214863 7.471933 6.225733 45 H 5.276158 6.330556 6.569922 5.821091 4.656969 46 H 6.378093 7.351720 7.219068 6.058830 4.838070 47 H 6.761579 7.902699 8.040243 7.066842 5.765435 48 H 7.788488 8.875650 8.857928 7.737306 6.466795 26 27 28 29 30 26 C 0.000000 27 C 1.390842 0.000000 28 C 2.398655 1.382612 0.000000 29 C 2.816027 2.424465 1.382412 0.000000 30 C 2.437074 2.783414 2.377692 1.387731 0.000000 31 C 1.389658 2.373258 2.711950 2.385199 1.380110 32 H 5.183492 5.182823 5.782354 6.348291 6.342700 33 H 3.340238 4.224859 4.646637 4.370500 3.508223 34 H 3.183017 3.590407 4.972397 5.854282 5.615973 35 H 2.705438 3.936473 4.874056 4.942965 4.030482 36 H 7.235964 8.264004 9.534045 9.935013 9.104291 37 H 8.304181 9.142894 10.501409 11.113263 10.441456 38 H 10.027482 10.649629 12.032230 12.824576 12.320952 39 H 8.147554 8.229578 9.529058 10.638394 10.582129 40 H 5.892464 6.152774 7.500128 8.492510 8.311973 41 H 2.140567 1.078112 2.142557 3.396468 3.861432 42 H 3.895370 3.394929 2.139103 1.079619 2.158967 43 H 3.399962 3.862728 3.372343 2.159775 1.079916 44 H 2.887011 4.182730 5.160534 5.220508 4.249729 45 H 3.444928 4.433607 5.670266 6.125476 5.453000 46 H 3.359191 3.616839 4.722802 5.487924 5.324361 47 H 3.998257 4.617604 5.529446 5.916083 5.449250 48 H 2.664536 3.043431 3.800998 4.218033 3.951751 31 32 33 34 35 31 C 0.000000 32 H 5.784925 0.000000 33 H 2.897888 4.150035 0.000000 34 H 4.418031 5.319478 5.200115 0.000000 35 H 2.795798 7.020207 4.412447 3.510863 0.000000 36 H 7.755269 9.303802 8.052695 5.284454 5.196720 37 H 9.066063 9.275637 9.017887 5.699292 6.814718 38 H 10.967967 10.217500 10.811852 7.063289 8.930251 39 H 9.418706 8.366635 9.793634 5.001680 8.048077 40 H 7.106854 7.202919 7.770161 2.753700 5.593358 41 H 3.357589 5.080155 4.917398 3.149792 4.415068 42 H 3.376613 7.039588 5.143385 6.903033 5.941014 43 H 2.128565 7.028479 3.755590 6.533559 4.520534 44 H 2.960268 5.149506 2.562770 3.526833 2.457738 45 H 4.132077 4.662043 3.720873 2.376760 3.251341 46 H 4.351166 7.430383 6.361100 2.581162 3.053565 47 H 4.501219 8.586114 6.690166 3.872758 2.513859 48 H 3.199964 7.619241 5.749624 3.675959 2.478452 36 37 38 39 40 36 H 0.000000 37 H 2.283539 0.000000 38 H 4.694991 2.453449 0.000000 39 H 6.291103 4.941749 4.287088 0.000000 40 H 4.752815 4.282704 4.941461 2.469767 0.000000 41 H 8.189368 8.841165 10.147756 7.409366 5.483232 42 H 10.990032 12.191766 13.895908 11.621806 9.513987 43 H 9.595156 11.060916 13.042069 11.528023 9.220002 44 H 5.530426 6.675747 8.660027 8.024391 5.823752 45 H 4.820584 5.442185 7.169081 6.361014 4.323241 46 H 5.807043 6.822089 8.376484 6.278639 3.953162 47 H 5.430814 6.959999 8.834560 7.472873 5.096788 48 H 6.718923 8.081144 9.867299 7.989619 5.618371 41 42 43 44 45 41 H 0.000000 42 H 4.275929 0.000000 43 H 4.940800 2.519933 0.000000 44 H 4.640669 6.229935 4.702390 0.000000 45 H 4.474393 7.182396 6.118840 1.768791 0.000000 46 H 3.382033 6.440502 6.187218 4.648653 4.319713 47 H 4.731609 6.820511 6.074856 4.775410 4.899777 48 H 3.324445 5.108104 4.707141 4.427837 4.770882 46 47 48 46 H 0.000000 47 H 1.770494 0.000000 48 H 1.767593 1.767883 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393424 0.0703519 0.0656439 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.7056160036 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.6657934532 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65150.chk" B after Tr= -0.000015 -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= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 2.94D-15 for 1270 227. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2813 1485. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54787844 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 -0.000000289 0.000000537 -0.000000625 2 9 0.000000980 0.000001059 0.000000251 3 9 0.000001021 0.000000760 0.000000446 4 8 0.000000096 0.000000022 0.000000065 5 7 0.000000709 0.000000036 0.000000647 6 7 0.000000726 -0.000000529 0.000000932 7 7 0.000001119 -0.000000181 0.000001247 8 7 -0.000000455 -0.000000078 -0.000000304 9 7 -0.000002066 -0.000002319 -0.000000486 10 6 0.000001011 -0.000000583 0.000001253 11 6 0.000001161 0.000000147 0.000000965 12 6 0.000000416 0.000000070 0.000000367 13 6 0.000000349 0.000000379 0.000000089 14 6 0.000000116 0.000000623 -0.000000274 15 6 -0.000000051 0.000000824 -0.000000581 16 6 -0.000000286 0.000000405 -0.000000470 17 6 -0.000000561 0.000000006 -0.000000658 18 6 -0.000000717 -0.000000254 -0.000000433 19 6 -0.000001962 -0.000001867 -0.000000607 20 6 -0.000001032 -0.000000642 -0.000000604 21 6 -0.000001209 -0.000000911 -0.000000607 22 6 -0.000001464 -0.000001342 -0.000000573 23 6 -0.000001588 -0.000001500 -0.000000561 24 6 -0.000001397 -0.000001269 -0.000000446 25 6 -0.000001087 -0.000000875 -0.000000385 26 6 0.000000686 0.000000635 0.000000206 27 6 0.000000675 0.000000580 0.000000286 28 6 0.000000974 0.000000845 0.000000434 29 6 0.000001312 0.000001174 0.000000468 30 6 0.000001293 0.000001252 0.000000413 31 6 0.000001004 0.000000961 0.000000300 32 1 0.000001011 -0.000000816 0.000001406 33 1 0.000001357 0.000000384 0.000000956 34 1 -0.000000135 -0.000000151 -0.000000022 35 1 0.000000310 0.000000900 -0.000000264 36 1 -0.000000865 -0.000000030 -0.000000752 37 1 -0.000001200 -0.000000763 -0.000000597 38 1 -0.000001689 -0.000001499 -0.000000631 39 1 -0.000001439 -0.000001408 -0.000000420 40 1 -0.000000912 -0.000000678 -0.000000426 41 1 0.000000459 0.000000304 0.000000234 42 1 0.000001538 0.000001386 0.000000561 43 1 0.000001519 0.000001516 0.000000458 44 1 0.000000633 0.000000361 0.000000334 45 1 0.000000232 -0.000000133 0.000000290 46 1 -0.000000251 0.000000574 -0.000000575 47 1 -0.000000227 0.000001028 -0.000000830 48 1 0.000000171 0.000001057 -0.000000479 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002319 RMS 0.000000860 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000120 RMS 0.000000031 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= -1.50D-11 DEPred=-2.83D-11 R= 5.30D-01 Trust test= 5.30D-01 RLast= 8.86D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 ITU= -1 -1 0 -1 -1 -1 -1 0 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00173 0.00196 0.00310 0.00371 0.00691 Eigenvalues --- 0.00860 0.01142 0.01376 0.01700 0.01776 Eigenvalues --- 0.01839 0.01878 0.01945 0.02113 0.02127 Eigenvalues --- 0.02183 0.02194 0.02222 0.02231 0.02237 Eigenvalues --- 0.02247 0.02257 0.02267 0.02281 0.02296 Eigenvalues --- 0.02310 0.02319 0.02320 0.02335 0.02404 Eigenvalues --- 0.02503 0.02589 0.02658 0.03770 0.04565 Eigenvalues --- 0.04861 0.05001 0.05392 0.05463 0.05590 Eigenvalues --- 0.05706 0.06019 0.06601 0.06758 0.07133 Eigenvalues --- 0.07617 0.08081 0.08322 0.09526 0.12798 Eigenvalues --- 0.15292 0.15551 0.15887 0.15922 0.15996 Eigenvalues --- 0.16001 0.16001 0.16003 0.16006 0.16021 Eigenvalues --- 0.16031 0.16130 0.16233 0.16700 0.17182 Eigenvalues --- 0.19021 0.19625 0.20968 0.22059 0.22245 Eigenvalues --- 0.22712 0.23006 0.23139 0.23777 0.24111 Eigenvalues --- 0.24488 0.24647 0.24897 0.25001 0.25008 Eigenvalues --- 0.25607 0.25786 0.26023 0.26425 0.27438 Eigenvalues --- 0.29720 0.29863 0.30634 0.30965 0.32535 Eigenvalues --- 0.33769 0.34294 0.34803 0.34988 0.35047 Eigenvalues --- 0.35136 0.35329 0.35526 0.35894 0.35955 Eigenvalues --- 0.35992 0.36022 0.36034 0.36084 0.36179 Eigenvalues --- 0.36504 0.36575 0.36637 0.37341 0.38356 Eigenvalues --- 0.39233 0.41306 0.41933 0.42929 0.43212 Eigenvalues --- 0.43499 0.44250 0.46140 0.46472 0.47200 Eigenvalues --- 0.47266 0.47540 0.48007 0.48353 0.48635 Eigenvalues --- 0.48856 0.50051 0.51082 0.52332 0.52822 Eigenvalues --- 0.53079 0.53695 0.54955 0.56202 0.60955 Eigenvalues --- 0.64658 0.68365 1.29424 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 209 208 207 206 205 204 203 202 201 200 RFO step: Lambda=-1.85840474D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.63618 0.36382 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001165 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27545 -0.00000 0.00000 -0.00000 -0.00000 3.27545 R2 3.23734 0.00000 0.00000 0.00000 0.00000 3.23734 R3 2.56532 0.00000 -0.00000 0.00000 0.00000 2.56532 R4 2.53478 0.00000 0.00000 -0.00000 0.00000 2.53478 R5 2.65006 -0.00000 0.00000 -0.00000 -0.00000 2.65006 R6 1.83392 0.00000 -0.00000 0.00000 0.00000 1.83392 R7 2.54775 0.00000 0.00000 -0.00000 0.00000 2.54775 R8 2.54093 -0.00000 -0.00000 0.00000 -0.00000 2.54093 R9 2.72097 0.00000 0.00000 -0.00000 0.00000 2.72097 R10 2.49165 0.00000 -0.00000 0.00000 -0.00000 2.49165 R11 2.56303 0.00000 0.00000 0.00000 0.00000 2.56303 R12 2.48691 -0.00000 0.00000 -0.00000 -0.00000 2.48691 R13 2.45779 0.00000 0.00000 0.00000 0.00000 2.45779 R14 2.60049 -0.00000 -0.00000 0.00000 -0.00000 2.60049 R15 2.18994 0.00000 -0.00000 0.00000 0.00000 2.18994 R16 2.03545 0.00000 0.00000 -0.00000 0.00000 2.03545 R17 2.03596 -0.00000 -0.00000 -0.00000 -0.00000 2.03596 R18 2.92436 -0.00000 -0.00000 0.00000 -0.00000 2.92436 R19 2.05397 -0.00000 0.00000 -0.00000 -0.00000 2.05397 R20 2.05527 -0.00000 0.00000 0.00000 0.00000 2.05527 R21 2.95011 0.00000 0.00000 -0.00000 0.00000 2.95011 R22 2.86655 -0.00000 -0.00000 0.00000 -0.00000 2.86655 R23 2.88940 0.00000 -0.00000 0.00000 -0.00000 2.88940 R24 2.83308 -0.00000 -0.00000 -0.00000 -0.00000 2.83308 R25 2.06002 -0.00000 -0.00000 -0.00000 -0.00000 2.06002 R26 2.05621 -0.00000 -0.00000 0.00000 -0.00000 2.05621 R27 2.05719 0.00000 0.00000 -0.00000 -0.00000 2.05719 R28 2.05700 -0.00000 0.00000 -0.00000 0.00000 2.05700 R29 2.58350 -0.00000 -0.00000 0.00000 -0.00000 2.58350 R30 2.03345 0.00000 0.00000 -0.00000 0.00000 2.03345 R31 2.77062 -0.00000 -0.00000 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0.00534 0.00000 -0.00000 0.00000 0.00000 0.00534 D116 3.13996 0.00000 -0.00000 0.00000 -0.00000 3.13996 D117 -0.00564 0.00000 0.00000 -0.00000 0.00000 -0.00564 D118 3.13151 0.00000 -0.00000 0.00000 -0.00000 3.13151 D119 -3.14016 0.00000 0.00000 -0.00000 0.00000 -3.14016 D120 -0.00302 0.00000 -0.00000 0.00000 0.00000 -0.00302 D121 3.11986 -0.00000 -0.00000 0.00000 -0.00000 3.11986 D122 0.00151 -0.00000 -0.00000 0.00000 -0.00000 0.00151 D123 -0.01739 -0.00000 -0.00000 0.00000 -0.00000 -0.01739 D124 -3.13574 -0.00000 0.00000 -0.00000 -0.00000 -3.13574 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000074 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-6.784542D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901148 8.086286 6.690734 2 9 0 -1.728371 11.014379 3.034128 3 9 0 2.309237 9.219948 -0.088454 4 8 0 1.183026 8.321561 4.465791 5 7 0 1.082100 11.276536 4.991513 6 7 0 2.353298 11.065670 5.388070 7 7 0 2.189106 12.999842 4.228909 8 7 0 -0.473190 7.322536 6.508628 9 7 0 3.562756 4.012990 12.045126 10 6 0 2.973043 12.125793 4.907897 11 6 0 1.006461 12.426898 4.299482 12 6 0 0.044186 10.308588 5.234527 13 6 0 0.064050 9.132851 4.228538 14 6 0 -1.251566 8.307416 4.386442 15 6 0 -1.243531 7.077578 3.477986 16 6 0 -1.419508 7.883120 5.814509 17 6 0 -2.169787 7.365901 8.062214 18 6 0 -0.873568 7.026030 7.791394 19 6 0 2.812859 4.525970 11.325766 20 6 0 0.072006 6.389151 8.713280 21 6 0 -0.186724 6.321761 10.085615 22 6 0 0.705728 5.710495 10.944439 23 6 0 1.886738 5.156822 10.440906 24 6 0 2.159053 5.224996 9.072415 25 6 0 1.257274 5.835923 8.221093 26 6 0 0.181201 9.636756 2.802573 27 6 0 1.215632 9.197575 1.983112 28 6 0 1.303585 9.659261 0.682833 29 6 0 0.394442 10.553038 0.148338 30 6 0 -0.638784 11.002663 0.958324 31 6 0 -0.723226 10.538855 2.255420 32 1 0 4.028617 12.277123 5.059659 33 1 0 0.081375 12.794392 3.887267 34 1 0 1.035050 7.887699 5.321171 35 1 0 -2.084294 8.956770 4.115792 36 1 0 -2.728244 7.215780 8.969675 37 1 0 -1.085711 6.764865 10.490643 38 1 0 0.501058 5.664440 12.004129 39 1 0 3.072591 4.797652 8.685240 40 1 0 1.460715 5.884174 7.161732 41 1 0 1.945491 8.504570 2.369603 42 1 0 0.500682 10.889588 -0.871968 43 1 0 -1.373829 11.707988 0.599933 44 1 0 -0.910522 10.826672 5.195703 45 1 0 0.187955 9.910933 6.236566 46 1 0 -0.383978 6.452759 3.711920 47 1 0 -2.151511 6.493593 3.618074 48 1 0 -1.181180 7.376826 2.433268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829068 0.000000 3 F 8.625004 5.410432 0.000000 4 O 4.656844 4.216297 4.776673 0.000000 5 N 5.378783 3.434942 5.616181 3.003073 0.000000 6 N 6.179228 4.712079 5.779355 3.122542 1.348209 7 N 7.490947 4.551503 5.739483 4.791098 2.185591 8 N 2.551755 5.222771 7.406995 2.813234 4.511616 9 N 9.329700 12.578297 13.263012 9.037323 10.424309 10 C 7.348621 5.181654 5.817913 4.227505 2.074583 11 C 6.310974 3.328007 5.588894 4.112496 1.344604 12 C 3.966630 2.912362 5.886402 2.415820 1.439876 13 C 3.993759 2.859988 4.866710 1.402351 2.492778 14 C 2.842495 3.063290 5.791091 2.435926 3.824628 15 C 3.753257 3.991301 5.470960 2.900247 5.032948 16 C 1.733293 4.198892 7.108841 2.963857 4.295420 17 C 1.713126 6.227992 9.483277 5.008882 5.941131 18 C 2.539030 6.266514 8.776989 4.119176 5.452593 19 C 8.173692 11.466188 12.351983 8.007629 9.417453 20 C 3.976255 7.542337 9.512578 4.796846 6.225622 21 C 4.691147 8.609344 10.869269 6.120281 7.218697 22 C 6.062009 9.830008 11.688124 7.001312 8.158419 23 C 6.750512 10.111397 11.294022 6.797999 8.233725 24 C 6.282119 9.224420 9.995185 5.635807 7.377989 25 C 4.969769 7.914233 9.033649 4.504020 6.329387 26 C 5.198329 2.365994 3.613904 2.345141 2.879575 27 C 6.351735 3.615600 2.342618 2.632899 3.659288 28 C 7.499927 4.069113 1.341349 4.014318 4.607532 29 C 7.729730 3.612056 2.345132 4.923592 4.944963 30 C 6.817922 2.344418 3.600646 4.775942 4.393524 31 C 5.516380 1.357507 4.053282 3.665506 3.359997 32 H 8.261062 6.232191 6.229419 4.908822 3.112520 33 H 6.238680 2.677960 5.791924 4.642687 2.127133 34 H 4.172385 4.758486 5.715111 0.970468 3.405158 35 H 2.838189 2.351687 6.086712 3.346844 4.021722 36 H 2.445660 7.117572 10.556639 6.066775 6.843555 37 H 4.413759 8.606450 11.378506 6.623391 7.436061 38 H 6.758144 10.679566 12.733488 8.021965 9.000557 39 H 7.104838 9.676363 9.854802 5.813101 7.718912 40 H 4.908868 7.316173 8.025744 3.645005 5.825012 41 H 6.506692 4.498666 2.585754 2.238046 3.911988 42 H 8.753594 4.499093 2.583111 5.962552 5.904928 43 H 7.248950 2.555797 4.497688 5.740231 5.050119 44 H 3.702353 2.318732 6.393022 3.345339 2.052953 45 H 3.616374 3.891723 6.706950 2.579131 2.052930 46 H 4.228226 4.803662 5.417895 2.552693 5.201496 47 H 3.541167 4.577941 6.408560 3.896053 5.934569 48 H 4.646250 3.727230 4.683929 3.257782 5.184090 6 7 8 9 10 6 N 0.000000 7 N 2.260892 0.000000 8 N 4.822420 6.672086 0.000000 9 N 9.773407 11.989314 7.608861 0.000000 10 C 1.318526 1.356297 6.124552 10.821524 0.000000 11 C 2.202711 1.316014 5.755363 11.718511 2.080451 12 C 2.434902 3.585358 3.287479 9.919634 3.462243 13 C 3.212625 4.412423 2.960520 9.977623 4.228649 14 C 4.648254 5.820816 2.465670 10.013752 5.718325 15 C 5.700042 6.886224 3.136594 10.290188 6.731168 16 C 4.954244 6.458874 1.300605 8.866873 6.173874 17 C 6.426324 8.089219 2.300858 7.743878 7.684724 18 C 5.701519 7.599848 1.376120 6.844970 7.008463 19 C 8.845061 11.070724 6.467126 1.158867 9.948468 20 C 6.175042 8.263953 2.455389 5.378910 7.470342 21 C 7.143061 9.194690 3.725379 4.819617 8.395218 22 C 7.890857 10.021643 4.864663 3.500806 9.095967 23 C 7.788666 10.009660 5.071725 2.586678 8.964419 24 C 6.908371 9.160167 4.231002 3.503762 8.101036 25 C 6.047936 8.253942 2.852553 4.823023 7.313248 26 C 3.666687 4.168508 4.417996 11.335186 4.292095 27 C 4.046950 4.522001 5.181524 11.559975 4.496368 28 C 5.021866 4.951594 6.523581 12.887433 5.169336 29 C 5.617357 5.085148 7.186252 13.940732 5.637034 30 C 5.345949 4.762605 6.661579 13.763198 5.468623 31 C 4.422220 4.293343 5.338259 12.521777 4.818341 32 H 2.093362 2.143891 6.849358 10.830959 1.077111 33 H 3.225294 2.145101 6.092642 12.481334 3.138543 34 H 3.441184 5.353399 2.001063 8.161754 4.678467 35 H 5.075270 5.883975 3.315425 10.918080 6.020531 36 H 7.312429 8.950450 3.339673 7.700190 8.550494 37 H 7.507327 9.423834 4.067262 5.621164 8.739570 38 H 8.739355 10.821815 5.822283 3.478930 9.910414 39 H 7.118761 9.376318 4.866749 3.484937 8.244991 40 H 5.548917 7.730765 2.497083 5.636261 6.806227 41 H 3.979533 4.870712 4.937484 10.789141 4.540051 42 H 6.530793 5.772598 8.255028 14.950425 6.406841 43 H 6.101664 5.247176 7.413232 14.648389 6.134200 44 H 3.278208 3.907051 3.767492 10.646645 4.105195 45 H 2.596550 4.192450 2.685318 8.939485 3.798378 46 H 5.619707 7.053533 2.930196 9.537898 6.699497 47 H 6.658083 7.845084 3.443720 10.479572 7.723106 48 H 5.901776 6.797166 4.136757 11.234239 6.777466 11 12 13 14 15 11 C 0.000000 12 C 2.507492 0.000000 13 C 3.426940 1.547503 0.000000 14 C 4.698551 2.530397 1.561129 0.000000 15 C 5.861104 3.896547 2.548969 1.529006 0.000000 16 C 5.369036 2.891655 2.505609 1.499202 2.477742 17 C 7.061189 4.642941 4.775899 3.903956 4.685747 18 C 6.700547 4.260872 4.244027 3.657667 4.329552 19 C 10.726435 8.843496 8.896626 8.886681 9.195252 20 C 7.537188 5.240657 5.257458 4.914581 5.441771 21 C 8.495630 6.283404 6.501575 6.128400 6.734157 22 C 9.452829 7.360924 7.564893 7.319995 7.836865 23 C 9.557510 7.552621 7.597666 7.512106 7.872112 24 C 8.716464 6.711553 6.566849 6.564448 6.804945 25 C 7.673518 5.513247 5.313569 5.206448 5.503890 26 C 3.272107 2.526763 1.516911 2.515673 3.005900 27 C 3.979680 3.630198 2.524335 3.557450 3.574425 28 C 4.563797 4.767140 3.792832 4.698192 4.578839 29 C 4.595423 5.104092 4.332911 5.070867 5.084126 30 C 3.987306 4.385669 3.832032 4.403618 4.703266 31 C 3.276387 3.084967 2.547517 3.130451 3.707536 32 H 3.119893 4.447628 5.127865 6.640190 7.571823 33 H 1.077384 2.827669 3.677451 4.707320 5.882588 34 H 4.652848 2.617255 1.920180 2.505693 3.040652 35 H 4.650622 2.758515 2.158494 1.090113 2.155236 36 H 7.931865 5.585979 5.826702 4.937436 5.690529 37 H 8.646749 6.439052 6.792884 6.298272 7.021399 38 H 10.263911 8.222187 8.525297 8.251434 8.816784 39 H 9.039312 7.172801 6.907059 7.035371 7.137400 40 H 7.155841 5.029525 4.594367 4.575020 4.723044 41 H 4.471115 3.882941 2.718491 3.785193 3.665335 42 H 5.418766 6.151035 5.412202 6.114644 6.041175 43 H 4.457496 5.044655 4.676066 5.090824 5.453518 44 H 2.653066 1.086915 2.180419 2.667932 4.137288 45 H 3.279073 1.087603 2.157068 2.840149 4.205570 46 H 6.161890 4.167622 2.765957 2.155793 1.088097 47 H 6.755828 4.689157 3.499580 2.165697 1.088619 48 H 5.811347 4.236013 2.803073 2.164681 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.425409 0.000000 18 C 2.222775 1.367128 0.000000 19 C 7.717340 6.598693 5.686109 0.000000 20 C 3.586004 2.530526 1.466151 4.220048 0.000000 21 C 4.711682 3.019424 2.496237 3.709493 1.398137 22 C 5.962643 4.395018 3.763842 2.447144 2.416661 23 C 6.306149 5.195537 4.258303 1.427813 2.792236 24 C 5.521383 4.933846 3.752536 2.448201 2.416609 25 C 4.140993 3.756438 2.478202 3.711444 1.397559 26 C 3.835266 6.192556 5.728592 10.280592 6.745022 27 C 4.832324 7.195246 6.543432 10.566939 7.381754 28 C 6.074867 8.472253 7.887049 11.912204 8.757767 29 C 6.521071 8.908566 8.512576 12.927072 9.528911 30 C 5.824398 8.126208 7.909461 12.702174 9.051467 31 C 4.494981 6.773407 6.558167 11.442459 7.717279 32 H 7.039823 8.459057 7.685556 10.041042 7.979469 33 H 5.485207 7.208774 7.030513 11.452470 8.019825 34 H 2.503649 4.249302 3.238410 7.107530 3.831384 35 H 2.116673 4.255869 4.324773 9.777414 5.690272 36 H 3.480403 1.076056 2.205487 6.594700 2.930947 37 H 4.819558 2.726487 2.720139 4.572629 2.154179 38 H 6.850001 5.056390 4.635802 2.664717 3.396908 39 H 6.159559 5.870826 4.619178 2.667142 3.396641 40 H 3.755859 4.023299 2.673797 4.583905 2.142620 41 H 4.855594 7.116031 6.287209 9.838416 6.944579 42 H 7.578585 9.968319 9.584857 13.950860 10.597862 43 H 6.467109 8.670231 8.595819 13.570306 9.808509 44 H 3.050652 4.666858 4.602592 9.546731 5.747199 45 H 2.621849 3.920348 3.444850 7.860528 4.307030 46 H 2.745749 4.790407 4.148548 8.479560 5.022506 47 H 2.700174 4.528976 4.396956 9.376834 5.560221 48 H 3.427233 5.715111 5.378402 10.156587 6.479547 21 22 23 24 25 21 C 0.000000 22 C 1.381194 0.000000 23 C 2.404696 1.398172 0.000000 24 C 2.780672 2.419161 1.396987 0.000000 25 C 2.407824 2.781466 2.405197 1.382456 0.000000 26 C 8.010447 9.054316 9.017916 7.917477 6.705566 27 C 8.711341 9.629388 9.397465 8.181054 7.086243 28 C 10.088223 11.011392 10.762529 9.527834 8.452539 29 C 10.816235 11.836508 11.716786 10.542345 9.389623 30 C 10.267553 11.381443 11.422412 10.346390 9.112521 31 C 8.909752 10.042611 10.138066 9.111314 7.850427 32 H 8.859778 9.422995 9.178461 8.326462 7.691817 33 H 8.965843 10.018737 10.224578 9.407351 8.281610 34 H 5.161862 6.039024 5.864704 4.735525 3.559314 35 H 6.795795 8.059339 8.379485 7.516664 6.144856 36 H 2.916147 4.237657 5.263259 5.278205 4.283543 37 H 1.081002 2.127647 3.379902 3.861484 3.391662 38 H 2.141451 1.080256 2.149756 3.396617 3.861688 39 H 3.860971 3.396955 2.148863 1.080315 2.142152 40 H 3.384470 3.861224 3.385782 2.138434 1.079798 41 H 8.297460 9.103389 8.738238 7.465179 6.468017 42 H 11.891434 12.903198 12.758012 11.564106 10.430518 43 H 10.972640 12.136856 12.263516 11.238033 9.974263 44 H 6.688000 7.863555 8.214866 7.471944 6.225744 45 H 5.276147 6.330549 6.569926 5.821106 4.656984 46 H 6.378093 7.351718 7.219062 6.058821 4.838061 47 H 6.761583 7.902701 8.040239 7.066833 5.765425 48 H 7.788487 8.875648 8.857924 7.737299 6.466789 26 27 28 29 30 26 C 0.000000 27 C 1.390842 0.000000 28 C 2.398655 1.382612 0.000000 29 C 2.816027 2.424465 1.382412 0.000000 30 C 2.437074 2.783414 2.377692 1.387731 0.000000 31 C 1.389658 2.373258 2.711950 2.385199 1.380110 32 H 5.183491 5.182822 5.782353 6.348289 6.342698 33 H 3.340239 4.224860 4.646637 4.370500 3.508222 34 H 3.183017 3.590407 4.972397 5.854282 5.615973 35 H 2.705438 3.936473 4.874056 4.942964 4.030481 36 H 7.235962 8.264003 9.534044 9.935012 9.104289 37 H 8.304170 9.142884 10.501400 11.113252 10.441445 38 H 10.027474 10.649622 12.032223 12.824568 12.320945 39 H 8.147566 8.229589 9.529069 10.638405 10.582140 40 H 5.892478 6.152788 7.500140 8.492522 8.311985 41 H 2.140567 1.078112 2.142557 3.396468 3.861432 42 H 3.895370 3.394929 2.139103 1.079619 2.158967 43 H 3.399962 3.862728 3.372343 2.159775 1.079916 44 H 2.887011 4.182730 5.160534 5.220508 4.249729 45 H 3.444928 4.433607 5.670266 6.125476 5.453000 46 H 3.359192 3.616841 4.722805 5.487927 5.324363 47 H 3.998257 4.617604 5.529447 5.916083 5.449250 48 H 2.664536 3.043431 3.800999 4.218034 3.951752 31 32 33 34 35 31 C 0.000000 32 H 5.784924 0.000000 33 H 2.897888 4.150035 0.000000 34 H 4.418031 5.319480 5.200116 0.000000 35 H 2.795797 7.020206 4.412446 3.510863 0.000000 36 H 7.755266 9.303794 8.052686 5.284453 5.196720 37 H 9.066052 9.275609 9.017863 5.699282 6.814714 38 H 10.967960 10.217481 10.811836 7.063282 8.930249 39 H 9.418717 8.366678 9.793660 5.001692 8.048079 40 H 7.106867 7.202960 7.770188 2.753719 5.593361 41 H 3.357589 5.080154 4.917398 3.149792 4.415068 42 H 3.376613 7.039586 5.143385 6.903033 5.941013 43 H 2.128565 7.028477 3.755590 6.533559 4.520533 44 H 2.960268 5.149506 2.562770 3.526833 2.457739 45 H 4.132077 4.662043 3.720873 2.376761 3.251342 46 H 4.351168 7.430384 6.361101 2.581160 3.053565 47 H 4.501219 8.586114 6.690165 3.872757 2.513858 48 H 3.199966 7.619240 5.749624 3.675957 2.478453 36 37 38 39 40 36 H 0.000000 37 H 2.283545 0.000000 38 H 4.694993 2.453450 0.000000 39 H 6.291100 4.941749 4.287088 0.000000 40 H 4.752811 4.282704 4.941461 2.469767 0.000000 41 H 8.189367 8.841156 10.147749 7.409377 5.483245 42 H 10.990031 12.191755 13.895901 11.621817 9.513998 43 H 9.595153 11.060904 13.042061 11.528034 9.220014 44 H 5.530417 6.675728 8.660015 8.024409 5.823772 45 H 4.820577 5.442163 7.169068 6.361036 4.323268 46 H 5.807046 6.822091 8.376483 6.278628 3.953149 47 H 5.430820 6.960008 8.834565 7.472860 5.096771 48 H 6.718926 8.081145 9.867299 7.989610 5.618362 41 42 43 44 45 41 H 0.000000 42 H 4.275929 0.000000 43 H 4.940800 2.519933 0.000000 44 H 4.640669 6.229935 4.702390 0.000000 45 H 4.474393 7.182396 6.118840 1.768791 0.000000 46 H 3.382036 6.440505 6.187220 4.648653 4.319712 47 H 4.731610 6.820512 6.074856 4.775410 4.899777 48 H 3.324445 5.108105 4.707143 4.427837 4.770881 46 47 48 46 H 0.000000 47 H 1.770494 0.000000 48 H 1.767592 1.767883 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393425 0.0703518 0.0656439 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.7056596670 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.6658371150 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65150.chk" B after Tr= 0.000006 0.000004 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 2.84D-15 for 1341 260. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3148 1761. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54787844 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 -0.000000311 0.000000523 -0.000000601 2 9 0.000000977 0.000001065 0.000000255 3 9 0.000001002 0.000000763 0.000000458 4 8 0.000000091 0.000000023 0.000000079 5 7 0.000000788 -0.000000098 0.000000729 6 7 0.000000620 -0.000000460 0.000000863 7 7 0.000001282 -0.000000155 0.000001266 8 7 -0.000000472 -0.000000016 -0.000000394 9 7 -0.000002096 -0.000002290 -0.000000516 10 6 0.000000972 -0.000000576 0.000001242 11 6 0.000001142 0.000000109 0.000000990 12 6 0.000000458 0.000000126 0.000000374 13 6 0.000000352 0.000000335 0.000000100 14 6 0.000000104 0.000000624 -0.000000277 15 6 -0.000000044 0.000000830 -0.000000573 16 6 -0.000000179 0.000000346 -0.000000387 17 6 -0.000000678 0.000000024 -0.000000638 18 6 -0.000000720 -0.000000216 -0.000000558 19 6 -0.000002055 -0.000001806 -0.000000700 20 6 -0.000001013 -0.000000669 -0.000000533 21 6 -0.000001213 -0.000000957 -0.000000493 22 6 -0.000001385 -0.000001407 -0.000000631 23 6 -0.000001543 -0.000001530 -0.000000492 24 6 -0.000001372 -0.000001269 -0.000000290 25 6 -0.000001015 -0.000000875 -0.000000448 26 6 0.000000672 0.000000634 0.000000238 27 6 0.000000695 0.000000566 0.000000276 28 6 0.000001007 0.000000832 0.000000406 29 6 0.000001302 0.000001182 0.000000467 30 6 0.000001299 0.000001259 0.000000396 31 6 0.000000985 0.000000979 0.000000295 32 1 0.000000993 -0.000000816 0.000001397 33 1 0.000001289 0.000000413 0.000000923 34 1 -0.000000135 -0.000000143 -0.000000036 35 1 0.000000305 0.000000909 -0.000000270 36 1 -0.000000868 -0.000000033 -0.000000750 37 1 -0.000001219 -0.000000793 -0.000000616 38 1 -0.000001713 -0.000001519 -0.000000670 39 1 -0.000001441 -0.000001363 -0.000000429 40 1 -0.000000907 -0.000000643 -0.000000431 41 1 0.000000458 0.000000298 0.000000234 42 1 0.000001538 0.000001385 0.000000561 43 1 0.000001522 0.000001518 0.000000460 44 1 0.000000613 0.000000368 0.000000333 45 1 0.000000227 -0.000000137 0.000000279 46 1 -0.000000254 0.000000578 -0.000000575 47 1 -0.000000229 0.000001023 -0.000000831 48 1 0.000000167 0.000001060 -0.000000487 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002290 RMS 0.000000860 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000262 RMS 0.000000034 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= -4.09D-12 DEPred=-6.78D-12 R= 6.03D-01 Trust test= 6.03D-01 RLast= 3.24D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 0 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00173 0.00196 0.00310 0.00371 0.00691 Eigenvalues --- 0.00860 0.01142 0.01376 0.01700 0.01776 Eigenvalues --- 0.01839 0.01878 0.01945 0.02113 0.02127 Eigenvalues --- 0.02183 0.02194 0.02222 0.02231 0.02237 Eigenvalues --- 0.02247 0.02257 0.02267 0.02281 0.02296 Eigenvalues --- 0.02310 0.02319 0.02320 0.02335 0.02404 Eigenvalues --- 0.02503 0.02589 0.02658 0.03770 0.04565 Eigenvalues --- 0.04861 0.05001 0.05392 0.05463 0.05590 Eigenvalues --- 0.05706 0.06019 0.06601 0.06758 0.07133 Eigenvalues --- 0.07617 0.08081 0.08322 0.09526 0.12798 Eigenvalues --- 0.15292 0.15551 0.15887 0.15922 0.15996 Eigenvalues --- 0.16001 0.16001 0.16003 0.16006 0.16021 Eigenvalues --- 0.16031 0.16130 0.16233 0.16700 0.17182 Eigenvalues --- 0.19021 0.19625 0.20968 0.22059 0.22245 Eigenvalues --- 0.22712 0.23006 0.23139 0.23777 0.24111 Eigenvalues --- 0.24488 0.24647 0.24897 0.25001 0.25008 Eigenvalues --- 0.25607 0.25786 0.26023 0.26425 0.27438 Eigenvalues --- 0.29720 0.29863 0.30634 0.30965 0.32535 Eigenvalues --- 0.33769 0.34294 0.34803 0.34988 0.35047 Eigenvalues --- 0.35136 0.35329 0.35526 0.35894 0.35955 Eigenvalues --- 0.35992 0.36022 0.36034 0.36084 0.36179 Eigenvalues --- 0.36504 0.36575 0.36637 0.37341 0.38356 Eigenvalues --- 0.39233 0.41306 0.41933 0.42929 0.43212 Eigenvalues --- 0.43499 0.44250 0.46140 0.46472 0.47200 Eigenvalues --- 0.47266 0.47540 0.48007 0.48353 0.48635 Eigenvalues --- 0.48856 0.50051 0.51082 0.52332 0.52822 Eigenvalues --- 0.53079 0.53695 0.54955 0.56202 0.60955 Eigenvalues --- 0.64658 0.68365 1.29424 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 210 209 208 207 206 205 204 203 202 201 RFO step: Lambda=-2.12994148D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72891031D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004208 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27545 0.00000 0.00000 -0.00000 -0.00000 3.27545 R2 3.23734 0.00000 0.00000 -0.00000 -0.00000 3.23734 R3 2.56532 0.00000 0.00000 0.00000 0.00000 2.56532 R4 2.53478 -0.00000 0.00000 -0.00000 -0.00000 2.53478 R5 2.65006 -0.00000 0.00000 -0.00000 -0.00000 2.65006 R6 1.83392 0.00000 0.00000 -0.00000 -0.00000 1.83392 R7 2.54775 -0.00000 0.00000 -0.00000 -0.00000 2.54774 R8 2.54093 0.00000 0.00000 0.00000 0.00000 2.54093 R9 2.72097 0.00000 0.00000 0.00000 0.00000 2.72097 R10 2.49165 -0.00000 0.00000 0.00000 0.00000 2.49165 R11 2.56303 0.00000 0.00000 0.00000 0.00000 2.56303 R12 2.48691 0.00000 0.00000 -0.00000 -0.00000 2.48691 R13 2.45779 -0.00000 0.00000 -0.00000 -0.00000 2.45779 R14 2.60049 -0.00000 0.00000 0.00000 0.00000 2.60049 R15 2.18994 0.00000 0.00000 0.00000 0.00000 2.18994 R16 2.03545 0.00000 0.00000 -0.00000 -0.00000 2.03545 R17 2.03596 0.00000 0.00000 -0.00000 -0.00000 2.03596 R18 2.92436 -0.00000 0.00000 0.00000 0.00000 2.92436 R19 2.05397 -0.00000 0.00000 -0.00000 -0.00000 2.05397 R20 2.05527 -0.00000 0.00000 -0.00000 -0.00000 2.05527 R21 2.95011 0.00000 0.00000 -0.00000 -0.00000 2.95011 R22 2.86655 0.00000 0.00000 0.00000 0.00000 2.86655 R23 2.88940 0.00000 0.00000 0.00000 0.00000 2.88940 R24 2.83308 -0.00000 0.00000 0.00000 0.00000 2.83308 R25 2.06002 0.00000 0.00000 0.00000 0.00000 2.06002 R26 2.05621 -0.00000 0.00000 0.00000 0.00000 2.05621 R27 2.05719 0.00000 0.00000 0.00000 0.00000 2.05719 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58350 0.00000 0.00000 0.00000 0.00000 2.58350 R30 2.03345 0.00000 0.00000 -0.00000 -0.00000 2.03345 R31 2.77062 0.00000 0.00000 0.00000 0.00000 2.77062 R32 2.69818 -0.00000 0.00000 -0.00000 -0.00000 2.69817 R33 2.64210 0.00000 0.00000 0.00000 0.00000 2.64210 R34 2.64100 0.00000 0.00000 0.00000 0.00000 2.64100 R35 2.61008 -0.00000 0.00000 -0.00000 -0.00000 2.61008 R36 2.04280 0.00000 0.00000 -0.00000 -0.00000 2.04280 R37 2.64216 -0.00000 0.00000 -0.00000 -0.00000 2.64216 R38 2.04139 -0.00000 0.00000 -0.00000 -0.00000 2.04139 R39 2.63992 -0.00000 0.00000 -0.00000 -0.00000 2.63992 R40 2.61246 -0.00000 0.00000 0.00000 0.00000 2.61246 R41 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R42 2.04052 0.00000 0.00000 -0.00000 -0.00000 2.04052 R43 2.62831 0.00000 0.00000 0.00000 0.00000 2.62831 R44 2.62607 0.00000 0.00000 -0.00000 -0.00000 2.62607 R45 2.61276 -0.00000 0.00000 -0.00000 -0.00000 2.61276 R46 2.03734 -0.00000 0.00000 0.00000 0.00000 2.03734 R47 2.61238 -0.00000 0.00000 0.00000 0.00000 2.61238 R48 2.62243 -0.00000 0.00000 -0.00000 -0.00000 2.62243 R49 2.04018 -0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60803 0.00000 0.00000 0.00000 0.00000 2.60803 R51 2.04075 -0.00000 0.00000 -0.00000 -0.00000 2.04074 A1 1.56128 -0.00000 0.00000 -0.00000 -0.00000 1.56128 A2 1.86094 0.00000 0.00000 -0.00000 -0.00000 1.86094 A3 1.91584 0.00000 0.00000 0.00000 0.00000 1.91584 A4 2.12337 -0.00000 0.00000 0.00000 0.00000 2.12337 A5 2.24138 0.00000 0.00000 0.00000 0.00000 2.24138 A6 1.78269 0.00000 0.00000 0.00000 0.00000 1.78269 A7 1.78443 -0.00000 0.00000 -0.00000 -0.00000 1.78443 A8 1.95915 -0.00000 0.00000 0.00000 0.00000 1.95915 A9 2.01394 0.00000 0.00000 -0.00000 -0.00000 2.01394 A10 2.12032 0.00000 0.00000 0.00000 0.00000 2.12032 A11 2.14890 -0.00000 0.00000 -0.00000 -0.00000 2.14890 A12 1.92785 -0.00000 0.00000 0.00000 0.00000 1.92785 A13 2.13772 -0.00000 0.00000 -0.00000 -0.00000 2.13772 A14 2.21756 0.00000 0.00000 0.00000 0.00000 2.21756 A15 1.97336 -0.00000 0.00000 -0.00000 -0.00000 1.97336 A16 1.88252 0.00000 0.00000 0.00000 0.00000 1.88252 A17 1.88178 0.00000 0.00000 0.00000 0.00000 1.88178 A18 1.92858 0.00000 0.00000 0.00000 0.00000 1.92858 A19 1.89594 0.00000 0.00000 0.00000 0.00000 1.89594 A20 1.90001 -0.00000 0.00000 -0.00000 -0.00000 1.90001 A21 1.91750 -0.00000 0.00000 0.00000 0.00000 1.91750 A22 1.92777 -0.00000 0.00000 0.00000 0.00000 1.92777 A23 1.86460 0.00000 0.00000 -0.00000 -0.00000 1.86460 A24 1.90196 0.00000 0.00000 0.00000 0.00000 1.90197 A25 1.93874 -0.00000 0.00000 -0.00000 -0.00000 1.93874 A26 1.91326 -0.00000 0.00000 -0.00000 -0.00000 1.91326 A27 1.93988 -0.00000 0.00000 0.00000 0.00000 1.93988 A28 1.91813 0.00000 0.00000 0.00000 0.00000 1.91813 A29 1.87935 0.00000 0.00000 -0.00000 -0.00000 1.87935 A30 1.91655 -0.00000 0.00000 -0.00000 -0.00000 1.91655 A31 1.91307 0.00000 0.00000 -0.00000 -0.00000 1.91307 A32 1.89601 -0.00000 0.00000 -0.00000 -0.00000 1.89601 A33 1.91589 -0.00000 0.00000 -0.00000 -0.00000 1.91589 A34 1.92905 -0.00000 0.00000 0.00000 0.00000 1.92905 A35 1.92775 -0.00000 0.00000 -0.00000 -0.00000 1.92775 A36 1.89987 0.00000 0.00000 0.00000 0.00000 1.89987 A37 1.89542 0.00000 0.00000 0.00000 0.00000 1.89543 A38 1.89522 0.00000 0.00000 -0.00000 -0.00000 1.89522 A39 1.98525 0.00000 0.00000 -0.00000 -0.00000 1.98525 A40 2.14614 -0.00000 0.00000 -0.00000 -0.00000 2.14614 A41 2.15178 0.00000 0.00000 0.00000 0.00000 2.15178 A42 1.92914 -0.00000 0.00000 0.00000 0.00000 1.92914 A43 2.10859 -0.00000 0.00000 -0.00000 -0.00000 2.10859 A44 2.24521 0.00000 0.00000 0.00000 0.00000 2.24521 A45 1.98991 -0.00000 0.00000 -0.00000 -0.00000 1.98990 A46 2.08527 0.00000 0.00000 -0.00000 -0.00000 2.08527 A47 2.20796 -0.00000 0.00000 0.00000 0.00000 2.20796 A48 2.11620 0.00000 0.00000 0.00000 0.00000 2.11620 A49 2.09149 0.00000 0.00000 0.00000 0.00000 2.09149 A50 2.07549 -0.00000 0.00000 -0.00000 -0.00000 2.07549 A51 2.10841 -0.00000 0.00000 0.00000 0.00000 2.10841 A52 2.09659 0.00000 0.00000 0.00000 0.00000 2.09659 A53 2.07806 0.00000 0.00000 -0.00000 -0.00000 2.07805 A54 2.09106 0.00000 0.00000 0.00000 0.00000 2.09106 A55 2.10181 -0.00000 0.00000 -0.00000 -0.00000 2.10181 A56 2.09028 0.00000 0.00000 0.00000 0.00000 2.09028 A57 2.09400 -0.00000 0.00000 -0.00000 -0.00000 2.09400 A58 2.09695 -0.00000 0.00000 0.00000 0.00000 2.09695 A59 2.09222 0.00000 0.00000 -0.00000 -0.00000 2.09222 A60 2.09169 0.00000 0.00000 0.00000 0.00000 2.09169 A61 2.09049 0.00000 0.00000 0.00000 0.00000 2.09049 A62 2.10100 -0.00000 0.00000 -0.00000 -0.00000 2.10100 A63 2.10747 -0.00000 0.00000 0.00000 0.00000 2.10747 A64 2.08015 0.00000 0.00000 0.00000 0.00000 2.08015 A65 2.09555 0.00000 0.00000 -0.00000 -0.00000 2.09555 A66 2.10181 -0.00000 0.00000 -0.00000 -0.00000 2.10180 A67 2.13590 0.00000 0.00000 0.00000 0.00000 2.13590 A68 2.04547 -0.00000 0.00000 -0.00000 -0.00000 2.04547 A69 2.08975 0.00000 0.00000 0.00000 0.00000 2.08975 A70 2.08893 -0.00000 0.00000 0.00000 0.00000 2.08893 A71 2.10449 -0.00000 0.00000 -0.00000 -0.00000 2.10449 A72 2.07042 -0.00000 0.00000 0.00000 0.00000 2.07042 A73 2.07429 -0.00000 0.00000 0.00000 0.00000 2.07429 A74 2.13847 0.00000 0.00000 -0.00000 -0.00000 2.13847 A75 2.06400 0.00000 0.00000 0.00000 0.00000 2.06400 A76 2.09697 0.00000 0.00000 0.00000 0.00000 2.09697 A77 2.12219 -0.00000 0.00000 -0.00000 -0.00000 2.12219 A78 2.07743 0.00000 0.00000 0.00000 0.00000 2.07743 A79 2.12314 -0.00000 0.00000 -0.00000 -0.00000 2.12314 A80 2.08261 0.00000 0.00000 0.00000 0.00000 2.08261 A81 2.07537 0.00000 0.00000 0.00000 0.00000 2.07537 A82 2.05636 -0.00000 0.00000 -0.00000 -0.00000 2.05636 A83 2.15123 -0.00000 0.00000 0.00000 0.00000 2.15123 A84 3.14006 -0.00000 0.00000 0.00000 0.00000 3.14006 A85 3.14322 0.00000 0.00000 0.00000 0.00000 3.14322 D1 -0.00011 -0.00000 0.00000 -0.00000 -0.00000 -0.00011 D2 3.13485 -0.00000 0.00000 -0.00001 -0.00001 3.13485 D3 0.00582 0.00000 0.00000 0.00000 0.00000 0.00582 D4 -3.11403 0.00000 0.00000 -0.00001 -0.00001 -3.11403 D5 1.19292 0.00000 0.00000 -0.00000 -0.00000 1.19292 D6 -0.90578 -0.00000 0.00000 -0.00001 -0.00001 -0.90579 D7 -2.98556 0.00000 0.00000 -0.00001 -0.00001 -2.98557 D8 0.00637 -0.00000 0.00000 -0.00000 -0.00000 0.00637 D9 3.07665 -0.00000 0.00000 0.00000 0.00000 3.07666 D10 -0.00848 0.00000 0.00000 0.00000 0.00000 -0.00848 D11 -3.13962 -0.00000 0.00000 0.00000 0.00000 -3.13962 D12 -3.07259 0.00000 0.00000 -0.00000 -0.00000 -3.07259 D13 0.07945 0.00000 0.00000 -0.00000 -0.00000 0.07945 D14 -1.38410 0.00000 0.00000 -0.00000 -0.00000 -1.38410 D15 2.76128 0.00000 0.00000 -0.00000 -0.00000 2.76128 D16 0.71209 -0.00000 0.00000 -0.00000 -0.00000 0.71209 D17 1.67181 0.00000 0.00000 0.00000 0.00000 1.67181 D18 -0.46600 0.00000 0.00000 0.00000 0.00000 -0.46600 D19 -2.51518 -0.00000 0.00000 0.00000 0.00000 -2.51518 D20 -0.00246 0.00000 0.00000 0.00000 0.00000 -0.00246 D21 3.13092 0.00000 0.00000 0.00000 0.00000 3.13093 D22 -0.00238 0.00000 0.00000 -0.00000 -0.00000 -0.00238 D23 -3.13562 -0.00000 0.00000 -0.00000 -0.00000 -3.13562 D24 0.00638 -0.00000 0.00000 -0.00000 -0.00000 0.00638 D25 3.13693 0.00000 0.00000 0.00000 0.00000 3.13693 D26 -0.00567 0.00000 0.00000 0.00000 0.00000 -0.00567 D27 -3.14061 0.00000 0.00000 0.00001 0.00001 -3.14060 D28 0.01041 0.00000 0.00000 -0.00000 -0.00000 0.01041 D29 -3.14120 -0.00000 0.00000 0.00000 0.00000 -3.14120 D30 1.22801 -0.00000 0.00000 -0.00000 -0.00000 1.22801 D31 -2.94089 -0.00000 0.00000 -0.00000 -0.00000 -2.94089 D32 -0.83127 -0.00000 0.00000 -0.00000 -0.00000 -0.83127 D33 -2.94327 -0.00000 0.00000 -0.00000 -0.00000 -2.94327 D34 -0.82898 -0.00000 0.00000 -0.00000 -0.00000 -0.82899 D35 1.28064 -0.00000 0.00000 -0.00000 -0.00000 1.28064 D36 -0.86007 0.00000 0.00000 -0.00000 -0.00000 -0.86007 D37 1.25422 0.00000 0.00000 -0.00000 -0.00000 1.25421 D38 -2.91935 0.00000 0.00000 -0.00000 -0.00000 -2.91935 D39 -0.96851 0.00000 0.00000 -0.00000 -0.00000 -0.96852 D40 1.15674 -0.00000 0.00000 -0.00000 -0.00000 1.15674 D41 -3.06405 0.00000 0.00000 -0.00000 -0.00000 -3.06405 D42 -3.07651 0.00000 0.00000 -0.00000 -0.00000 -3.07652 D43 -0.95125 -0.00000 0.00000 -0.00000 -0.00000 -0.95126 D44 1.11114 0.00000 0.00000 -0.00000 -0.00000 1.11113 D45 1.08152 -0.00000 0.00000 -0.00000 -0.00000 1.08151 D46 -3.07641 -0.00000 0.00000 -0.00000 -0.00000 -3.07642 D47 -1.01402 0.00000 0.00000 -0.00000 -0.00000 -1.01402 D48 0.07373 0.00000 0.00000 0.00000 0.00000 0.07373 D49 -3.07216 0.00000 0.00000 0.00000 0.00000 -3.07216 D50 2.16480 -0.00000 0.00000 0.00000 0.00000 2.16480 D51 -0.98109 -0.00000 0.00000 0.00000 0.00000 -0.98109 D52 -2.01543 0.00000 0.00000 0.00000 0.00000 -2.01543 D53 1.12187 0.00000 0.00000 0.00000 0.00000 1.12187 D54 1.01590 0.00000 0.00000 -0.00001 -0.00001 1.01590 D55 3.11179 0.00000 0.00000 -0.00001 -0.00001 3.11179 D56 -1.07365 0.00000 0.00000 -0.00001 -0.00001 -1.07366 D57 -1.11027 -0.00000 0.00000 -0.00001 -0.00001 -1.11028 D58 0.98562 -0.00000 0.00000 -0.00001 -0.00001 0.98561 D59 3.08336 -0.00000 0.00000 -0.00001 -0.00001 3.08335 D60 3.09133 0.00000 0.00000 -0.00001 -0.00001 3.09132 D61 -1.09597 0.00000 0.00000 -0.00001 -0.00001 -1.09598 D62 1.00177 0.00000 0.00000 -0.00001 -0.00001 1.00176 D63 2.29778 0.00000 0.00000 0.00003 0.00003 2.29781 D64 -0.85107 0.00000 0.00000 0.00002 0.00002 -0.85106 D65 -1.84629 0.00000 0.00000 0.00003 0.00003 -1.84626 D66 1.28804 0.00000 0.00000 0.00002 0.00002 1.28806 D67 0.24572 0.00000 0.00000 0.00003 0.00003 0.24575 D68 -2.90314 0.00000 0.00000 0.00002 0.00002 -2.90312 D69 -0.01030 -0.00000 0.00000 0.00000 0.00000 -0.01030 D70 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D71 3.10739 0.00000 0.00000 0.00001 0.00001 3.10739 D72 -0.02336 0.00000 0.00000 0.00000 0.00000 -0.02335 D73 2.90728 0.00000 0.00000 0.00005 0.00005 2.90733 D74 -0.23431 0.00000 0.00000 0.00005 0.00005 -0.23427 D75 -0.24569 0.00000 0.00000 0.00005 0.00005 -0.24564 D76 2.89589 0.00000 0.00000 0.00005 0.00005 2.89594 D77 3.13284 -0.00000 0.00000 0.00000 0.00000 3.13284 D78 -0.02646 0.00000 0.00000 0.00001 0.00001 -0.02646 D79 -0.00875 -0.00000 0.00000 0.00000 0.00000 -0.00874 D80 3.11514 0.00000 0.00000 0.00001 0.00001 3.11514 D81 -3.13592 -0.00000 0.00000 -0.00000 -0.00000 -3.13592 D82 -0.00167 0.00000 0.00000 -0.00000 -0.00000 -0.00168 D83 0.00567 -0.00000 0.00000 -0.00000 -0.00000 0.00567 D84 3.13991 0.00000 0.00000 -0.00000 -0.00000 3.13991 D85 0.00561 0.00000 0.00000 -0.00000 -0.00000 0.00561 D86 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D87 -3.11845 -0.00000 0.00000 -0.00000 -0.00000 -3.11846 D88 0.01439 -0.00000 0.00000 -0.00000 -0.00000 0.01439 D89 3.13984 -0.00000 0.00000 -0.00000 -0.00000 3.13984 D90 0.00067 -0.00000 0.00000 -0.00000 -0.00000 0.00067 D91 0.00693 -0.00000 0.00000 -0.00000 -0.00000 0.00693 D92 -3.13223 -0.00000 0.00000 -0.00000 -0.00000 -3.13223 D93 3.14032 -0.00000 0.00000 0.00000 0.00000 3.14032 D94 0.00122 -0.00000 0.00000 -0.00000 -0.00000 0.00122 D95 -0.00370 -0.00000 0.00000 0.00000 0.00000 -0.00370 D96 3.14038 -0.00000 0.00000 0.00000 0.00000 3.14038 D97 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D98 -3.13370 -0.00000 0.00000 0.00000 0.00000 -3.13370 D99 3.13956 0.00000 0.00000 0.00000 0.00000 3.13957 D100 0.00539 -0.00000 0.00000 0.00000 0.00000 0.00539 D101 3.13400 -0.00000 0.00000 -0.00000 -0.00000 3.13400 D102 -0.01415 -0.00000 0.00000 -0.00000 -0.00000 -0.01415 D103 -0.00351 -0.00000 0.00000 0.00000 0.00000 -0.00351 D104 3.13152 0.00000 0.00000 0.00000 0.00000 3.13152 D105 0.03077 0.00000 0.00000 0.00000 0.00000 0.03077 D106 -3.13430 0.00000 0.00000 0.00000 0.00000 -3.13430 D107 -3.11498 0.00000 0.00000 -0.00000 -0.00000 -3.11499 D108 0.00313 0.00000 0.00000 -0.00000 -0.00000 0.00313 D109 -3.14026 0.00000 0.00000 0.00000 0.00000 -3.14026 D110 -0.00066 0.00000 0.00000 -0.00000 -0.00000 -0.00066 D111 0.00795 -0.00000 0.00000 -0.00000 -0.00000 0.00795 D112 -3.13564 -0.00000 0.00000 -0.00000 -0.00000 -3.13564 D113 -3.13826 -0.00000 0.00000 -0.00000 -0.00000 -3.13826 D114 -0.00363 -0.00000 0.00000 -0.00000 -0.00000 -0.00363 D115 0.00534 -0.00000 0.00000 0.00000 0.00000 0.00534 D116 3.13996 0.00000 0.00000 0.00000 0.00000 3.13996 D117 -0.00564 -0.00000 0.00000 -0.00000 -0.00000 -0.00564 D118 3.13151 -0.00000 0.00000 0.00000 0.00000 3.13151 D119 -3.14016 -0.00000 0.00000 -0.00000 -0.00000 -3.14016 D120 -0.00302 -0.00000 0.00000 0.00000 0.00000 -0.00302 D121 3.11986 0.00000 0.00000 0.00000 0.00000 3.11986 D122 0.00151 0.00000 0.00000 0.00000 0.00000 0.00151 D123 -0.01739 -0.00000 0.00000 0.00000 0.00000 -0.01739 D124 -3.13574 0.00000 0.00000 0.00000 0.00000 -3.13574 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000265 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-1.538867D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901161 8.086267 6.690731 2 9 0 -1.728360 11.014395 3.034136 3 9 0 2.309215 9.219924 -0.088465 4 8 0 1.183018 8.321550 4.465786 5 7 0 1.082120 11.276525 4.991509 6 7 0 2.353317 11.065648 5.388062 7 7 0 2.189138 12.999823 4.228904 8 7 0 -0.473193 7.322548 6.508634 9 7 0 3.562771 4.013025 12.045132 10 6 0 2.973070 12.125766 4.907888 11 6 0 1.006488 12.426889 4.299480 12 6 0 0.044198 10.308587 5.234527 13 6 0 0.064048 9.132850 4.228538 14 6 0 -1.251574 8.307426 4.386448 15 6 0 -1.243556 7.077591 3.477986 16 6 0 -1.419513 7.883126 5.814514 17 6 0 -2.169800 7.365879 8.062209 18 6 0 -0.873575 7.026027 7.791395 19 6 0 2.812871 4.525998 11.325771 20 6 0 0.072002 6.389154 8.713282 21 6 0 -0.186762 6.321698 10.085608 22 6 0 0.705696 5.710440 10.944433 23 6 0 1.886745 5.156840 10.440911 24 6 0 2.159093 5.225080 9.072429 25 6 0 1.257309 5.835997 8.221107 26 6 0 0.181197 9.636754 2.802572 27 6 0 1.215620 9.197562 1.983107 28 6 0 1.303571 9.659248 0.682827 29 6 0 0.394434 10.553033 0.148336 30 6 0 -0.638783 11.002668 0.958327 31 6 0 -0.723224 10.538861 2.255423 32 1 0 4.028646 12.277086 5.059646 33 1 0 0.081404 12.794391 3.887269 34 1 0 1.035044 7.887694 5.321169 35 1 0 -2.084298 8.956789 4.115804 36 1 0 -2.728261 7.215750 8.969667 37 1 0 -1.085782 6.764740 10.490629 38 1 0 0.500998 5.664333 12.004115 39 1 0 3.072661 4.797792 8.685262 40 1 0 1.460777 5.884296 7.161753 41 1 0 1.945474 8.504550 2.369594 42 1 0 0.500673 10.889582 -0.871970 43 1 0 -1.373823 11.708000 0.599939 44 1 0 -0.910505 10.826680 5.195707 45 1 0 0.187967 9.910932 6.236565 46 1 0 -0.384002 6.452767 3.711908 47 1 0 -2.151537 6.493610 3.618084 48 1 0 -1.181216 7.376842 2.433269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829087 0.000000 3 F 8.625004 5.410432 0.000000 4 O 4.656851 4.216297 4.776672 0.000000 5 N 5.378813 3.434941 5.616182 3.003072 0.000000 6 N 6.179256 4.712079 5.779358 3.122541 1.348208 7 N 7.490979 4.551504 5.739489 4.791098 2.185591 8 N 2.551755 5.222769 7.406993 2.813231 4.511608 9 N 9.329702 12.578287 13.263007 9.037317 10.424283 10 C 7.348651 5.181654 5.817917 4.227505 2.074583 11 C 6.311007 3.328008 5.588898 4.112496 1.344604 12 C 3.966658 2.912361 5.886402 2.415821 1.439876 13 C 3.993770 2.859989 4.866710 1.402351 2.492777 14 C 2.842493 3.063291 5.791089 2.435926 3.824628 15 C 3.753240 3.991299 5.470955 2.900249 5.032948 16 C 1.733293 4.198897 7.108839 2.963857 4.295424 17 C 1.713126 6.228006 9.483277 5.008888 5.941156 18 C 2.539031 6.266519 8.776989 4.119179 5.452600 19 C 8.173694 11.466180 12.351979 8.007623 9.417430 20 C 3.976256 7.542338 9.512578 4.796847 6.225619 21 C 4.691147 8.609367 10.869286 6.120303 7.218741 22 C 6.062009 9.830024 11.688138 7.001328 8.158450 23 C 6.750514 10.111392 11.294019 6.797995 8.233708 24 C 6.282122 9.224395 9.995164 5.635780 7.377925 25 C 4.969773 7.914208 9.033628 4.503990 6.329323 26 C 5.198338 2.365994 3.613904 2.345140 2.879575 27 C 6.351739 3.615600 2.342618 2.632899 3.659288 28 C 7.499930 4.069114 1.341349 4.014318 4.607533 29 C 7.729736 3.612056 2.345132 4.923592 4.944964 30 C 6.817932 2.344418 3.600646 4.775942 4.393525 31 C 5.516393 1.357507 4.053282 3.665505 3.359997 32 H 8.261091 6.232191 6.229424 4.908822 3.112520 33 H 6.238712 2.677960 5.791927 4.642687 2.127133 34 H 4.172390 4.758485 5.715111 0.970468 3.405153 35 H 2.838190 2.351689 6.086713 3.346844 4.021721 36 H 2.445658 7.117586 10.556639 6.066782 6.843584 37 H 4.413758 8.606496 11.378539 6.623431 7.436150 38 H 6.758144 10.679594 12.733513 8.021992 9.000614 39 H 7.104842 9.676321 9.854765 5.813054 7.718811 40 H 4.908874 7.316128 8.025703 3.644941 5.824901 41 H 6.506693 4.498666 2.585754 2.238045 3.911989 42 H 8.753599 4.499093 2.583111 5.962552 5.904929 43 H 7.248962 2.555797 4.497688 5.740231 5.050120 44 H 3.702387 2.318731 6.393022 3.345340 2.052953 45 H 3.616404 3.891722 6.706951 2.579131 2.052930 46 H 4.228214 4.803657 5.417879 2.552692 5.201493 47 H 3.541138 4.577944 6.408557 3.896052 5.934569 48 H 4.646233 3.727224 4.683930 3.257791 5.184092 6 7 8 9 10 6 N 0.000000 7 N 2.260892 0.000000 8 N 4.822410 6.672078 0.000000 9 N 9.773375 11.989279 7.608861 0.000000 10 C 1.318526 1.356297 6.124543 10.821487 0.000000 11 C 2.202711 1.316014 5.755356 11.718482 2.080451 12 C 2.434902 3.585358 3.287472 9.919617 3.462243 13 C 3.212625 4.412424 2.960517 9.977616 4.228649 14 C 4.648254 5.820817 2.465672 10.013753 5.718325 15 C 5.700042 6.886225 3.136604 10.290205 6.731168 16 C 4.954246 6.458878 1.300604 8.866873 6.173877 17 C 6.426348 8.089245 2.300858 7.743880 7.684750 18 C 5.701525 7.599855 1.376120 6.844971 7.008469 19 C 8.845032 11.070693 6.467126 1.158867 9.948435 20 C 6.175038 8.263949 2.455389 5.378911 7.470338 21 C 7.143109 9.194739 3.725384 4.819616 8.395269 22 C 7.890892 10.021678 4.864667 3.500805 9.096003 23 C 7.788644 10.009637 5.071725 2.586678 8.964394 24 C 6.908294 9.160091 4.230999 3.503762 8.100953 25 C 6.047861 8.253870 2.852549 4.823023 7.313169 26 C 3.666688 4.168511 4.417994 11.335179 4.292096 27 C 4.046952 4.522005 5.181522 11.559970 4.496371 28 C 5.021868 4.951599 6.523579 12.887428 5.169340 29 C 5.617359 5.085153 7.186251 13.940725 5.637037 30 C 5.345950 4.762609 6.661577 13.763191 5.468625 31 C 4.422221 4.293345 5.338257 12.521769 4.818343 32 H 2.093362 2.143891 6.849348 10.830917 1.077111 33 H 3.225294 2.145101 6.092635 12.481308 3.138543 34 H 3.441178 5.353395 2.001060 8.161749 4.678462 35 H 5.075269 5.883976 3.315424 10.918078 6.020530 36 H 7.312458 8.950483 3.339673 7.700196 8.550525 37 H 7.507423 9.423935 4.067272 5.621162 8.739672 38 H 8.739419 10.821882 5.822288 3.478930 9.910484 39 H 7.118637 9.376195 4.866743 3.484938 8.244857 40 H 5.548785 7.730642 2.497073 5.636260 6.806092 41 H 3.979535 4.870716 4.937482 10.789137 4.540054 42 H 6.530795 5.772604 8.255027 14.950418 6.406845 43 H 6.101665 5.247179 7.413231 14.648380 6.134202 44 H 3.278208 3.907051 3.767487 10.646630 4.105195 45 H 2.596550 4.192450 2.685309 8.939466 3.798378 46 H 5.619704 7.053529 2.930213 9.537923 6.699494 47 H 6.658083 7.845086 3.443727 10.479588 7.723107 48 H 5.901781 6.797169 4.136768 11.234260 6.777471 11 12 13 14 15 11 C 0.000000 12 C 2.507493 0.000000 13 C 3.426941 1.547503 0.000000 14 C 4.698552 2.530397 1.561128 0.000000 15 C 5.861104 3.896547 2.548969 1.529006 0.000000 16 C 5.369040 2.891660 2.505610 1.499202 2.477742 17 C 7.061215 4.642963 4.775908 3.903956 4.685738 18 C 6.700554 4.260879 4.244031 3.657668 4.329554 19 C 10.726409 8.843480 8.896619 8.886682 9.195268 20 C 7.537186 5.240656 5.257458 4.914583 5.441779 21 C 8.495675 6.283440 6.501597 6.128407 6.734156 22 C 9.452860 7.360949 7.564909 7.320001 7.836868 23 C 9.557491 7.552609 7.597661 7.512108 7.872127 24 C 8.716399 6.711507 6.566823 6.564445 6.804969 25 C 7.673456 5.513198 5.313541 5.206445 5.503914 26 C 3.272109 2.526763 1.516911 2.515672 3.005897 27 C 3.979683 3.630198 2.524335 3.557448 3.574421 28 C 4.563800 4.767141 3.792832 4.698191 4.578834 29 C 4.595426 5.104092 4.332911 5.070866 5.084120 30 C 3.987308 4.385669 3.832032 4.403618 4.703261 31 C 3.276389 3.084967 2.547518 3.130451 3.707533 32 H 3.119893 4.447628 5.127865 6.640190 7.571823 33 H 1.077384 2.827669 3.677452 4.707321 5.882588 34 H 4.652844 2.617251 1.920180 2.505694 3.040659 35 H 4.650623 2.758513 2.158494 1.090114 2.155236 36 H 7.931896 5.586004 5.826712 4.937434 5.690518 37 H 8.646840 6.439124 6.792926 6.298285 7.021391 38 H 10.263970 8.222231 8.525323 8.251443 8.816781 39 H 9.039207 7.172728 6.907016 7.035364 7.137432 40 H 7.155732 5.029438 4.594312 4.575011 4.723082 41 H 4.471118 3.882942 2.718491 3.785191 3.665332 42 H 5.418769 6.151035 5.412202 6.114643 6.041170 43 H 4.457498 5.044655 4.676066 5.090824 5.453514 44 H 2.653066 1.086915 2.180420 2.667933 4.137288 45 H 3.279073 1.087603 2.157068 2.840149 4.205572 46 H 6.161886 4.167622 2.765953 2.155793 1.088097 47 H 6.755829 4.689157 3.499580 2.165697 1.088619 48 H 5.811348 4.236014 2.803076 2.164681 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.425409 0.000000 18 C 2.222775 1.367128 0.000000 19 C 7.717340 6.598695 5.686109 0.000000 20 C 3.586005 2.530527 1.466151 4.220048 0.000000 21 C 4.711686 3.019421 2.496238 3.709493 1.398137 22 C 5.962646 4.395017 3.763842 2.447143 2.416661 23 C 6.306150 5.195540 4.258304 1.427813 2.792237 24 C 5.521381 4.933851 3.752537 2.448201 2.416610 25 C 4.140991 3.756443 2.478203 3.711443 1.397559 26 C 3.835267 6.192563 5.728595 10.280586 6.745022 27 C 4.832323 7.195250 6.543434 10.566934 7.381754 28 C 6.074866 8.472256 7.887050 11.912199 8.757767 29 C 6.521072 8.908571 8.512578 12.927066 9.528912 30 C 5.824400 8.126216 7.909464 12.702168 9.051467 31 C 4.494983 6.773416 6.558171 11.442452 7.717280 32 H 7.039826 8.459082 7.685561 10.041005 7.979463 33 H 5.485212 7.208799 7.030521 11.452447 8.019823 34 H 2.503649 4.249307 3.238412 7.107525 3.831384 35 H 2.116673 4.255868 4.324773 9.777412 5.690271 36 H 3.480403 1.076056 2.205488 6.594705 2.930950 37 H 4.819566 2.726479 2.720141 4.572627 2.154180 38 H 6.850005 5.056387 4.635803 2.664716 3.396908 39 H 6.159554 5.870832 4.619178 2.667142 3.396641 40 H 3.755855 4.023307 2.673798 4.583904 2.142620 41 H 4.855592 7.116032 6.287209 9.838412 6.944579 42 H 7.578585 9.968323 9.584859 13.950854 10.597862 43 H 6.467112 8.670240 8.595823 13.570299 9.808510 44 H 3.050659 4.666883 4.602600 9.546717 5.747199 45 H 2.621854 3.920374 3.444858 7.860511 4.307029 46 H 2.745753 4.790404 4.148557 8.479584 5.022522 47 H 2.700170 4.528956 4.396952 9.376848 5.560223 48 H 3.427233 5.715102 5.378405 10.156606 6.479557 21 22 23 24 25 21 C 0.000000 22 C 1.381194 0.000000 23 C 2.404696 1.398172 0.000000 24 C 2.780672 2.419160 1.396986 0.000000 25 C 2.407823 2.781465 2.405197 1.382456 0.000000 26 C 8.010468 9.054332 9.017911 7.917452 6.705541 27 C 8.711361 9.629404 9.397462 8.181030 7.086219 28 C 10.088242 11.011407 10.762526 9.527811 8.452517 29 C 10.816255 11.836524 11.716782 10.542322 9.389601 30 C 10.267574 11.381459 11.422407 10.346366 9.112498 31 C 8.909774 10.042627 10.138062 9.111290 7.850403 32 H 8.859831 9.423033 9.178433 8.326371 7.691733 33 H 8.965885 10.018766 10.224562 9.407293 8.281555 34 H 5.161882 6.039039 5.864700 4.735499 3.559283 35 H 6.795801 8.059343 8.379484 7.516658 6.144850 36 H 2.916140 4.237655 5.263264 5.278215 4.283553 37 H 1.081002 2.127646 3.379901 3.861484 3.391662 38 H 2.141450 1.080256 2.149756 3.396616 3.861687 39 H 3.860970 3.396955 2.148863 1.080315 2.142152 40 H 3.384470 3.861223 3.385782 2.138433 1.079797 41 H 8.297478 9.103404 8.738235 7.465156 6.467994 42 H 11.891453 12.903214 12.758009 11.564083 10.430497 43 H 10.972661 12.136873 12.263512 11.238009 9.974240 44 H 6.688034 7.863579 8.214855 7.471903 6.225703 45 H 5.276187 6.330576 6.569912 5.821054 4.656929 46 H 6.378098 7.351728 7.219085 6.058856 4.838097 47 H 6.761566 7.902691 8.040251 7.066865 5.765458 48 H 7.788490 8.875655 8.857941 7.737325 6.466814 26 27 28 29 30 26 C 0.000000 27 C 1.390843 0.000000 28 C 2.398656 1.382612 0.000000 29 C 2.816027 2.424465 1.382412 0.000000 30 C 2.437074 2.783414 2.377692 1.387731 0.000000 31 C 1.389658 2.373258 2.711950 2.385199 1.380110 32 H 5.183493 5.182825 5.782357 6.348293 6.342701 33 H 3.340240 4.224862 4.646640 4.370503 3.508225 34 H 3.183016 3.590408 4.972397 5.854282 5.615973 35 H 2.705438 3.936474 4.874057 4.942966 4.030483 36 H 7.235970 8.264006 9.534048 9.935017 9.104297 37 H 8.304211 9.142921 10.501436 11.113291 10.441486 38 H 10.027501 10.649648 12.032249 12.824595 12.320972 39 H 8.147524 8.229549 9.529029 10.638365 10.582100 40 H 5.892429 6.152740 7.500097 8.492479 8.311942 41 H 2.140567 1.078112 2.142557 3.396468 3.861432 42 H 3.895370 3.394929 2.139103 1.079619 2.158967 43 H 3.399962 3.862727 3.372343 2.159775 1.079916 44 H 2.887011 4.182730 5.160534 5.220508 4.249728 45 H 3.444928 4.433608 5.670267 6.125476 5.453000 46 H 3.359183 3.616828 4.722791 5.487913 5.324352 47 H 3.998257 4.617603 5.529445 5.916083 5.449251 48 H 2.664536 3.043434 3.800998 4.218030 3.951746 31 32 33 34 35 31 C 0.000000 32 H 5.784925 0.000000 33 H 2.897890 4.150035 0.000000 34 H 4.418030 5.319475 5.200113 0.000000 35 H 2.795799 7.020206 4.412447 3.510863 0.000000 36 H 7.755276 9.303826 8.052715 5.284459 5.196719 37 H 9.066094 9.275716 9.017948 5.699319 6.814727 38 H 10.967987 10.217556 10.811891 7.063307 8.930256 39 H 9.418676 8.366530 9.793567 5.001650 8.048070 40 H 7.106821 7.202817 7.770092 2.753652 5.593350 41 H 3.357589 5.080158 4.917401 3.149792 4.415068 42 H 3.376613 7.039590 5.143389 6.903033 5.941015 43 H 2.128566 7.028479 3.755592 6.533559 4.520536 44 H 2.960267 5.149505 2.562769 3.526831 2.457737 45 H 4.132077 4.662043 3.720872 2.376758 3.251339 46 H 4.351159 7.430380 6.361097 2.581168 3.053565 47 H 4.501220 8.586114 6.690167 3.872760 2.513861 48 H 3.199961 7.619246 5.749623 3.675969 2.478449 36 37 38 39 40 36 H 0.000000 37 H 2.283523 0.000000 38 H 4.694985 2.453448 0.000000 39 H 6.291113 4.941749 4.287088 0.000000 40 H 4.752827 4.282705 4.941460 2.469766 0.000000 41 H 8.189369 8.841191 10.147775 7.409337 5.483197 42 H 10.990035 12.191793 13.895927 11.621778 9.513957 43 H 9.595163 11.060946 13.042089 11.527994 9.219972 44 H 5.530445 6.675798 8.660057 8.024344 5.823699 45 H 4.820605 5.442243 7.169115 6.360957 4.323171 46 H 5.807040 6.822088 8.376488 6.278672 3.953201 47 H 5.430795 6.959973 8.834544 7.472907 5.096829 48 H 6.718914 8.081141 9.867301 7.989643 5.618397 41 42 43 44 45 41 H 0.000000 42 H 4.275928 0.000000 43 H 4.940800 2.519933 0.000000 44 H 4.640669 6.229935 4.702390 0.000000 45 H 4.474394 7.182397 6.118840 1.768791 0.000000 46 H 3.382023 6.440490 6.187210 4.648653 4.319716 47 H 4.731607 6.820511 6.074858 4.775411 4.899777 48 H 3.324450 5.108101 4.707135 4.427835 4.770884 46 47 48 46 H 0.000000 47 H 1.770494 0.000000 48 H 1.767593 1.767883 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393420 0.0703520 0.0656438 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.7054889355 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.6656663896 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65150.chk" B after Tr= -0.000023 -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= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2407 1384. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2322 102. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54787844 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 -0.000000232 0.000000494 -0.000000552 2 9 0.000001006 0.000001036 0.000000238 3 9 0.000001067 0.000000742 0.000000412 4 8 0.000000148 -0.000000042 0.000000106 5 7 0.000000574 0.000000102 0.000000726 6 7 0.000000800 -0.000000563 0.000000857 7 7 0.000001317 -0.000000262 0.000001266 8 7 -0.000000444 -0.000000038 -0.000000457 9 7 -0.000002095 -0.000002238 -0.000000520 10 6 0.000000968 -0.000000431 0.000001237 11 6 0.000001100 -0.000000000 0.000001011 12 6 0.000000477 -0.000000001 0.000000319 13 6 0.000000281 0.000000544 0.000000088 14 6 0.000000144 0.000000603 -0.000000315 15 6 -0.000000054 0.000000879 -0.000000496 16 6 -0.000000269 0.000000355 -0.000000452 17 6 -0.000000708 0.000000072 -0.000000640 18 6 -0.000000780 -0.000000265 -0.000000421 19 6 -0.000001839 -0.000002071 -0.000000500 20 6 -0.000001018 -0.000000670 -0.000000485 21 6 -0.000001265 -0.000000867 -0.000000638 22 6 -0.000001534 -0.000001295 -0.000000576 23 6 -0.000001587 -0.000001462 -0.000000458 24 6 -0.000001391 -0.000001256 -0.000000567 25 6 -0.000001101 -0.000000882 -0.000000477 26 6 0.000000718 0.000000607 0.000000194 27 6 0.000000695 0.000000540 0.000000317 28 6 0.000000894 0.000000886 0.000000442 29 6 0.000001343 0.000001176 0.000000436 30 6 0.000001282 0.000001230 0.000000467 31 6 0.000000940 0.000001016 0.000000287 32 1 0.000000987 -0.000000827 0.000001416 33 1 0.000001318 0.000000449 0.000000920 34 1 -0.000000140 -0.000000126 -0.000000061 35 1 0.000000305 0.000000885 -0.000000262 36 1 -0.000000813 -0.000000057 -0.000000745 37 1 -0.000001181 -0.000000746 -0.000000622 38 1 -0.000001681 -0.000001505 -0.000000598 39 1 -0.000001395 -0.000001429 -0.000000421 40 1 -0.000000926 -0.000000667 -0.000000444 41 1 0.000000467 0.000000311 0.000000246 42 1 0.000001545 0.000001385 0.000000560 43 1 0.000001513 0.000001519 0.000000466 44 1 0.000000615 0.000000365 0.000000316 45 1 0.000000236 -0.000000136 0.000000301 46 1 -0.000000257 0.000000562 -0.000000587 47 1 -0.000000234 0.000001034 -0.000000837 48 1 0.000000204 0.000001043 -0.000000496 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002238 RMS 0.000000860 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000162 RMS 0.000000038 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= 2.00D-11 DEPred=-1.54D-11 R=-1.30D+00 Trust test=-1.30D+00 RLast= 1.20D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 0 0 0 -1 0 -1 0 Eigenvalues --- 0.00173 0.00196 0.00310 0.00371 0.00691 Eigenvalues --- 0.00860 0.01142 0.01376 0.01700 0.01776 Eigenvalues --- 0.01839 0.01878 0.01945 0.02113 0.02127 Eigenvalues --- 0.02183 0.02194 0.02222 0.02231 0.02237 Eigenvalues --- 0.02247 0.02257 0.02267 0.02281 0.02296 Eigenvalues --- 0.02310 0.02319 0.02320 0.02335 0.02404 Eigenvalues --- 0.02503 0.02589 0.02658 0.03770 0.04565 Eigenvalues --- 0.04861 0.05001 0.05392 0.05463 0.05590 Eigenvalues --- 0.05706 0.06019 0.06601 0.06758 0.07133 Eigenvalues --- 0.07617 0.08081 0.08322 0.09526 0.12798 Eigenvalues --- 0.15292 0.15551 0.15887 0.15922 0.15996 Eigenvalues --- 0.16001 0.16001 0.16003 0.16006 0.16021 Eigenvalues --- 0.16031 0.16130 0.16233 0.16700 0.17182 Eigenvalues --- 0.19021 0.19625 0.20968 0.22059 0.22245 Eigenvalues --- 0.22712 0.23006 0.23139 0.23777 0.24111 Eigenvalues --- 0.24488 0.24647 0.24897 0.25001 0.25008 Eigenvalues --- 0.25607 0.25786 0.26023 0.26425 0.27438 Eigenvalues --- 0.29720 0.29863 0.30634 0.30965 0.32535 Eigenvalues --- 0.33769 0.34294 0.34803 0.34988 0.35047 Eigenvalues --- 0.35136 0.35329 0.35526 0.35894 0.35955 Eigenvalues --- 0.35992 0.36022 0.36034 0.36084 0.36179 Eigenvalues --- 0.36504 0.36575 0.36637 0.37341 0.38356 Eigenvalues --- 0.39233 0.41306 0.41933 0.42929 0.43212 Eigenvalues --- 0.43499 0.44250 0.46140 0.46472 0.47200 Eigenvalues --- 0.47266 0.47540 0.48007 0.48353 0.48635 Eigenvalues --- 0.48856 0.50051 0.51082 0.52332 0.52822 Eigenvalues --- 0.53079 0.53695 0.54955 0.56202 0.60955 Eigenvalues --- 0.64658 0.68365 1.29424 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 211 210 209 208 207 206 205 204 203 202 RFO step: Lambda=-3.92222128D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72891029D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006135 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27545 0.00000 0.00000 0.00000 0.00000 3.27545 R2 3.23734 -0.00000 0.00000 0.00000 0.00000 3.23734 R3 2.56532 -0.00000 0.00000 -0.00000 -0.00000 2.56532 R4 2.53478 0.00000 0.00000 0.00000 0.00000 2.53478 R5 2.65006 0.00000 0.00000 0.00000 0.00000 2.65006 R6 1.83392 -0.00000 0.00000 -0.00000 -0.00000 1.83392 R7 2.54774 0.00000 0.00000 0.00000 0.00000 2.54775 R8 2.54093 -0.00000 0.00000 -0.00000 -0.00000 2.54093 R9 2.72097 0.00000 0.00000 0.00000 0.00000 2.72097 R10 2.49165 0.00000 0.00000 -0.00000 -0.00000 2.49165 R11 2.56303 -0.00000 0.00000 -0.00000 -0.00000 2.56303 R12 2.48691 0.00000 0.00000 0.00000 0.00000 2.48691 R13 2.45779 -0.00000 0.00000 0.00000 0.00000 2.45779 R14 2.60049 0.00000 0.00000 -0.00000 -0.00000 2.60049 R15 2.18994 -0.00000 0.00000 -0.00000 -0.00000 2.18994 R16 2.03545 -0.00000 0.00000 0.00000 0.00000 2.03545 R17 2.03596 -0.00000 0.00000 0.00000 0.00000 2.03596 R18 2.92436 -0.00000 0.00000 -0.00000 -0.00000 2.92436 R19 2.05397 -0.00000 0.00000 0.00000 0.00000 2.05397 R20 2.05527 0.00000 0.00000 0.00000 0.00000 2.05527 R21 2.95011 0.00000 0.00000 0.00000 0.00000 2.95011 R22 2.86655 -0.00000 0.00000 -0.00000 -0.00000 2.86655 R23 2.88940 -0.00000 0.00000 -0.00000 -0.00000 2.88940 R24 2.83308 0.00000 0.00000 -0.00000 -0.00000 2.83308 R25 2.06002 -0.00000 0.00000 -0.00000 -0.00000 2.06002 R26 2.05621 -0.00000 0.00000 -0.00000 -0.00000 2.05621 R27 2.05719 0.00000 0.00000 0.00000 0.00000 2.05719 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58350 -0.00000 0.00000 -0.00000 -0.00000 2.58350 R30 2.03345 -0.00000 0.00000 0.00000 0.00000 2.03345 R31 2.77062 -0.00000 0.00000 -0.00000 -0.00000 2.77062 R32 2.69817 0.00000 0.00000 0.00000 0.00000 2.69818 R33 2.64210 -0.00000 0.00000 -0.00000 -0.00000 2.64210 R34 2.64100 -0.00000 0.00000 -0.00000 -0.00000 2.64100 R35 2.61008 0.00000 0.00000 0.00000 0.00000 2.61008 R36 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 R37 2.64216 0.00000 0.00000 -0.00000 -0.00000 2.64216 R38 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R39 2.63992 0.00000 0.00000 0.00000 0.00000 2.63992 R40 2.61246 0.00000 0.00000 -0.00000 -0.00000 2.61246 R41 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R42 2.04052 0.00000 0.00000 0.00000 0.00000 2.04052 R43 2.62831 -0.00000 0.00000 -0.00000 -0.00000 2.62831 R44 2.62607 -0.00000 0.00000 0.00000 0.00000 2.62607 R45 2.61276 0.00000 0.00000 0.00000 0.00000 2.61276 R46 2.03734 -0.00000 0.00000 -0.00000 -0.00000 2.03734 R47 2.61238 -0.00000 0.00000 -0.00000 -0.00000 2.61238 R48 2.62243 0.00000 0.00000 0.00000 0.00000 2.62243 R49 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60803 -0.00000 0.00000 -0.00000 -0.00000 2.60803 R51 2.04074 0.00000 0.00000 0.00000 0.00000 2.04075 A1 1.56128 0.00000 0.00000 0.00000 0.00000 1.56128 A2 1.86094 -0.00000 0.00000 0.00000 0.00000 1.86094 A3 1.91584 -0.00000 0.00000 -0.00000 -0.00000 1.91584 A4 2.12337 -0.00000 0.00000 -0.00000 -0.00000 2.12337 A5 2.24138 0.00000 0.00000 0.00000 0.00000 2.24138 A6 1.78269 -0.00000 0.00000 -0.00000 -0.00000 1.78269 A7 1.78443 0.00000 0.00000 0.00000 0.00000 1.78443 A8 1.95915 0.00000 0.00000 -0.00000 -0.00000 1.95915 A9 2.01394 -0.00000 0.00000 0.00000 0.00000 2.01394 A10 2.12032 -0.00000 0.00000 -0.00000 -0.00000 2.12032 A11 2.14890 0.00000 0.00000 0.00000 0.00000 2.14890 A12 1.92785 -0.00000 0.00000 0.00000 0.00000 1.92785 A13 2.13772 0.00000 0.00000 0.00000 0.00000 2.13772 A14 2.21756 -0.00000 0.00000 -0.00000 -0.00000 2.21756 A15 1.97336 0.00000 0.00000 0.00000 0.00000 1.97336 A16 1.88252 -0.00000 0.00000 -0.00000 -0.00000 1.88252 A17 1.88178 -0.00000 0.00000 -0.00000 -0.00000 1.88178 A18 1.92858 -0.00000 0.00000 -0.00000 -0.00000 1.92858 A19 1.89594 -0.00000 0.00000 -0.00000 -0.00000 1.89594 A20 1.90001 0.00000 0.00000 0.00000 0.00000 1.90001 A21 1.91750 0.00000 0.00000 -0.00000 -0.00000 1.91750 A22 1.92777 0.00000 0.00000 -0.00000 -0.00000 1.92777 A23 1.86460 -0.00000 0.00000 0.00000 0.00000 1.86460 A24 1.90197 -0.00000 0.00000 -0.00000 -0.00000 1.90196 A25 1.93874 0.00000 0.00000 0.00000 0.00000 1.93875 A26 1.91326 0.00000 0.00000 0.00000 0.00000 1.91326 A27 1.93988 0.00000 0.00000 -0.00000 -0.00000 1.93988 A28 1.91813 -0.00000 0.00000 -0.00000 -0.00000 1.91813 A29 1.87935 -0.00000 0.00000 0.00000 0.00000 1.87935 A30 1.91655 0.00000 0.00000 0.00000 0.00000 1.91655 A31 1.91307 -0.00000 0.00000 0.00000 0.00000 1.91307 A32 1.89601 0.00000 0.00000 0.00000 0.00000 1.89601 A33 1.91589 0.00000 0.00000 0.00000 0.00000 1.91589 A34 1.92905 -0.00000 0.00000 -0.00000 -0.00000 1.92905 A35 1.92775 0.00000 0.00000 0.00000 0.00000 1.92775 A36 1.89987 -0.00000 0.00000 -0.00000 -0.00000 1.89987 A37 1.89543 -0.00000 0.00000 -0.00000 -0.00000 1.89542 A38 1.89522 -0.00000 0.00000 0.00000 0.00000 1.89522 A39 1.98525 -0.00000 0.00000 0.00000 0.00000 1.98525 A40 2.14614 0.00000 0.00000 0.00000 0.00000 2.14614 A41 2.15178 -0.00000 0.00000 -0.00000 -0.00000 2.15178 A42 1.92914 -0.00000 0.00000 -0.00000 -0.00000 1.92914 A43 2.10859 0.00000 0.00000 0.00000 0.00000 2.10859 A44 2.24521 -0.00000 0.00000 -0.00000 -0.00000 2.24521 A45 1.98990 0.00000 0.00000 0.00000 0.00000 1.98991 A46 2.08527 -0.00000 0.00000 0.00000 0.00000 2.08527 A47 2.20796 -0.00000 0.00000 -0.00000 -0.00000 2.20796 A48 2.11620 -0.00000 0.00000 -0.00000 -0.00000 2.11620 A49 2.09149 -0.00000 0.00000 -0.00000 -0.00000 2.09149 A50 2.07549 0.00000 0.00000 0.00000 0.00000 2.07549 A51 2.10841 -0.00000 0.00000 -0.00000 -0.00000 2.10840 A52 2.09659 -0.00000 0.00000 -0.00000 -0.00000 2.09659 A53 2.07805 0.00000 0.00000 0.00000 0.00000 2.07806 A54 2.09106 -0.00000 0.00000 -0.00000 -0.00000 2.09106 A55 2.10181 0.00000 0.00000 0.00000 0.00000 2.10181 A56 2.09028 -0.00000 0.00000 -0.00000 -0.00000 2.09028 A57 2.09400 0.00000 0.00000 0.00000 0.00000 2.09400 A58 2.09695 -0.00000 0.00000 -0.00000 -0.00000 2.09695 A59 2.09222 -0.00000 0.00000 0.00000 0.00000 2.09223 A60 2.09169 0.00000 0.00000 -0.00000 -0.00000 2.09169 A61 2.09049 -0.00000 0.00000 -0.00000 -0.00000 2.09049 A62 2.10100 0.00000 0.00000 0.00000 0.00000 2.10100 A63 2.10747 -0.00000 0.00000 -0.00000 -0.00000 2.10747 A64 2.08015 -0.00000 0.00000 -0.00000 -0.00000 2.08015 A65 2.09555 0.00000 0.00000 0.00000 0.00000 2.09555 A66 2.10180 0.00000 0.00000 0.00000 0.00000 2.10181 A67 2.13590 -0.00000 0.00000 -0.00000 -0.00000 2.13590 A68 2.04547 0.00000 0.00000 0.00000 0.00000 2.04547 A69 2.08975 -0.00000 0.00000 -0.00000 -0.00000 2.08975 A70 2.08893 0.00000 0.00000 0.00000 0.00000 2.08893 A71 2.10449 0.00000 0.00000 0.00000 0.00000 2.10449 A72 2.07042 -0.00000 0.00000 -0.00000 -0.00000 2.07042 A73 2.07429 -0.00000 0.00000 -0.00000 -0.00000 2.07429 A74 2.13847 0.00000 0.00000 0.00000 0.00000 2.13847 A75 2.06400 -0.00000 0.00000 -0.00000 -0.00000 2.06400 A76 2.09697 0.00000 0.00000 0.00000 0.00000 2.09697 A77 2.12219 0.00000 0.00000 0.00000 0.00000 2.12219 A78 2.07743 0.00000 0.00000 0.00000 0.00000 2.07743 A79 2.12314 0.00000 0.00000 0.00000 0.00000 2.12314 A80 2.08261 -0.00000 0.00000 -0.00000 -0.00000 2.08261 A81 2.07537 -0.00000 0.00000 -0.00000 -0.00000 2.07537 A82 2.05636 0.00000 0.00000 0.00000 0.00000 2.05636 A83 2.15123 0.00000 0.00000 -0.00000 -0.00000 2.15123 A84 3.14006 -0.00000 0.00000 -0.00000 -0.00000 3.14006 A85 3.14322 -0.00000 0.00000 -0.00000 -0.00000 3.14321 D1 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00011 D2 3.13485 0.00000 0.00000 0.00001 0.00001 3.13486 D3 0.00582 -0.00000 0.00000 -0.00000 -0.00000 0.00582 D4 -3.11403 -0.00000 0.00000 0.00001 0.00001 -3.11403 D5 1.19292 -0.00000 0.00000 0.00001 0.00001 1.19293 D6 -0.90579 0.00000 0.00000 0.00001 0.00001 -0.90578 D7 -2.98557 -0.00000 0.00000 0.00001 0.00001 -2.98556 D8 0.00637 0.00000 0.00000 0.00000 0.00000 0.00637 D9 3.07666 0.00000 0.00000 -0.00000 -0.00000 3.07665 D10 -0.00848 -0.00000 0.00000 -0.00000 -0.00000 -0.00848 D11 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000386 0.000006 NO RMS Displacement 0.000061 0.000004 NO Predicted change in Energy=-3.277972D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901141 8.086295 6.690736 2 9 0 -1.728375 11.014372 3.034125 3 9 0 2.309246 9.219958 -0.088450 4 8 0 1.183030 8.321566 4.465793 5 7 0 1.082091 11.276541 4.991515 6 7 0 2.353289 11.065680 5.388074 7 7 0 2.189091 12.999850 4.228911 8 7 0 -0.473189 7.322531 6.508626 9 7 0 3.562747 4.012974 12.045123 10 6 0 2.973030 12.125806 4.907902 11 6 0 1.006448 12.426902 4.299482 12 6 0 0.044180 10.308589 5.234527 13 6 0 0.064051 9.132852 4.228538 14 6 0 -1.251562 8.307411 4.386440 15 6 0 -1.243519 7.077572 3.477986 16 6 0 -1.419505 7.883118 5.814507 17 6 0 -2.169781 7.365910 8.062216 18 6 0 -0.873565 7.026032 7.791394 19 6 0 2.812853 4.525956 11.325763 20 6 0 0.072007 6.389150 8.713279 21 6 0 -0.186707 6.321790 10.085619 22 6 0 0.705743 5.710520 10.944442 23 6 0 1.886735 5.156813 10.440904 24 6 0 2.159034 5.224958 9.072408 25 6 0 1.257259 5.835890 8.221087 26 6 0 0.181203 9.636757 2.802573 27 6 0 1.215637 9.197581 1.983114 28 6 0 1.303590 9.659268 0.682835 29 6 0 0.394444 10.553040 0.148338 30 6 0 -0.638785 11.002661 0.958323 31 6 0 -0.723227 10.538852 2.255418 32 1 0 4.028604 12.277139 5.059665 33 1 0 0.081362 12.794392 3.887265 34 1 0 1.035054 7.887702 5.321172 35 1 0 -2.084292 8.956762 4.115786 36 1 0 -2.728236 7.215793 8.969679 37 1 0 -1.085679 6.764923 10.490649 38 1 0 0.501085 5.664488 12.004136 39 1 0 3.072559 4.797588 8.685230 40 1 0 1.460687 5.884118 7.161722 41 1 0 1.945499 8.504579 2.369607 42 1 0 0.500685 10.889591 -0.871967 43 1 0 -1.373833 11.707982 0.599931 44 1 0 -0.910530 10.826668 5.195702 45 1 0 0.187950 9.910934 6.236566 46 1 0 -0.383966 6.452754 3.711927 47 1 0 -2.151499 6.493586 3.618069 48 1 0 -1.181160 7.376818 2.433268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829059 0.000000 3 F 8.625004 5.410432 0.000000 4 O 4.656842 4.216296 4.776673 0.000000 5 N 5.378769 3.434942 5.616181 3.003073 0.000000 6 N 6.179215 4.712080 5.779356 3.122542 1.348209 7 N 7.490932 4.551503 5.739479 4.791097 2.185591 8 N 2.551755 5.222771 7.406996 2.813236 4.511620 9 N 9.329698 12.578301 13.263015 9.037326 10.424321 10 C 7.348608 5.181654 5.817911 4.227505 2.074583 11 C 6.310960 3.328007 5.588892 4.112495 1.344604 12 C 3.966617 2.912362 5.886402 2.415820 1.439877 13 C 3.993754 2.859988 4.866710 1.402351 2.492778 14 C 2.842496 3.063289 5.791091 2.435926 3.824628 15 C 3.753265 3.991302 5.470962 2.900245 5.032948 16 C 1.733293 4.198890 7.108842 2.963858 4.295418 17 C 1.713126 6.227986 9.483277 5.008880 5.941120 18 C 2.539030 6.266511 8.776989 4.119176 5.452590 19 C 8.173691 11.466192 12.351985 8.007632 9.417464 20 C 3.976254 7.542337 9.512579 4.796847 6.225623 21 C 4.691147 8.609334 10.869261 6.120272 7.218677 22 C 6.062008 9.830000 11.688118 7.001304 8.158405 23 C 6.750510 10.111400 11.294024 6.798001 8.233734 24 C 6.282117 9.224431 9.995195 5.635820 7.378018 25 C 4.969768 7.914245 9.033660 4.504035 6.329416 26 C 5.198325 2.365994 3.613904 2.345141 2.879576 27 C 6.351734 3.615600 2.342618 2.632900 3.659288 28 C 7.499925 4.069113 1.341349 4.014318 4.607532 29 C 7.729727 3.612056 2.345132 4.923592 4.944964 30 C 6.817917 2.344418 3.600646 4.775942 4.393525 31 C 5.516374 1.357507 4.053282 3.665506 3.359997 32 H 8.261049 6.232191 6.229417 4.908822 3.112520 33 H 6.238666 2.677960 5.791921 4.642686 2.127134 34 H 4.172382 4.758486 5.715111 0.970468 3.405160 35 H 2.838189 2.351686 6.086711 3.346845 4.021723 36 H 2.445661 7.117565 10.556638 6.066772 6.843541 37 H 4.413759 8.606429 11.378491 6.623373 7.436021 38 H 6.758144 10.679553 12.733478 8.021953 9.000531 39 H 7.104837 9.676382 9.854820 5.813123 7.718959 40 H 4.908866 7.316193 8.025764 3.645035 5.825063 41 H 6.506692 4.498666 2.585754 2.238046 3.911988 42 H 8.753591 4.499093 2.583111 5.962552 5.904929 43 H 7.248944 2.555797 4.497688 5.740231 5.050120 44 H 3.702338 2.318733 6.393023 3.345339 2.052953 45 H 3.616361 3.891723 6.706950 2.579130 2.052930 46 H 4.228230 4.803666 5.417904 2.552695 5.201498 47 H 3.541181 4.577939 6.408559 3.896053 5.934569 48 H 4.646259 3.727234 4.683926 3.257776 5.184089 6 7 8 9 10 6 N 0.000000 7 N 2.260892 0.000000 8 N 4.822425 6.672090 0.000000 9 N 9.773421 11.989331 7.608860 0.000000 10 C 1.318526 1.356297 6.124557 10.821541 0.000000 11 C 2.202711 1.316014 5.755367 11.718524 2.080451 12 C 2.434902 3.585358 3.287482 9.919642 3.462243 13 C 3.212625 4.412422 2.960522 9.977627 4.228648 14 C 4.648255 5.820815 2.465670 10.013750 5.718325 15 C 5.700041 6.886224 3.136589 10.290179 6.731167 16 C 4.954243 6.458872 1.300605 8.866872 6.173872 17 C 6.426313 8.089207 2.300859 7.743876 7.684713 18 C 5.701516 7.599845 1.376120 6.844969 7.008460 19 C 8.845074 11.070739 6.467125 1.158867 9.948483 20 C 6.175044 8.263955 2.455389 5.378909 7.470345 21 C 7.143038 9.194668 3.725377 4.819616 8.395195 22 C 7.890842 10.021628 4.864661 3.500805 9.095950 23 C 7.788676 10.009671 5.071724 2.586678 8.964431 24 C 6.908407 9.160203 4.231003 3.503762 8.101074 25 C 6.047971 8.253975 2.852556 4.823023 7.313284 26 C 3.666687 4.168507 4.417997 11.335189 4.292094 27 C 4.046950 4.521998 5.181525 11.559978 4.496367 28 C 5.021866 4.951591 6.523581 12.887436 5.169335 29 C 5.617358 5.085146 7.186253 13.940735 5.637033 30 C 5.345950 4.762604 6.661579 13.763202 5.468623 31 C 4.422221 4.293342 5.338260 12.521781 4.818341 32 H 2.093362 2.143891 6.849363 10.830978 1.077111 33 H 3.225295 2.145101 6.092645 12.481346 3.138543 34 H 3.441187 5.353400 2.001065 8.161757 4.678469 35 H 5.075271 5.883975 3.315425 10.918080 6.020531 36 H 7.312416 8.950436 3.339673 7.700187 8.550480 37 H 7.507282 9.423789 4.067257 5.621164 8.739523 38 H 8.739326 10.821785 5.822280 3.478930 9.910383 39 H 7.118818 9.376374 4.866752 3.484936 8.245053 40 H 5.548978 7.730821 2.497087 5.636261 6.806288 41 H 3.979532 4.870709 4.937486 10.789144 4.540049 42 H 6.530794 5.772596 8.255028 14.950428 6.406840 43 H 6.101664 5.247175 7.413233 14.648392 6.134200 44 H 3.278208 3.907052 3.767494 10.646652 4.105195 45 H 2.596550 4.192451 2.685322 8.939493 3.798378 46 H 5.619708 7.053535 2.930186 9.537884 6.699500 47 H 6.658084 7.845082 3.443718 10.479565 7.723106 48 H 5.901773 6.797163 4.136751 11.234227 6.777463 11 12 13 14 15 11 C 0.000000 12 C 2.507493 0.000000 13 C 3.426938 1.547503 0.000000 14 C 4.698550 2.530397 1.561129 0.000000 15 C 5.861104 3.896546 2.548969 1.529006 0.000000 16 C 5.369033 2.891653 2.505609 1.499202 2.477742 17 C 7.061178 4.642931 4.775896 3.903957 4.685751 18 C 6.700544 4.260869 4.244026 3.657666 4.329550 19 C 10.726447 8.843503 8.896629 8.886680 9.195243 20 C 7.537189 5.240657 5.257459 4.914580 5.441767 21 C 8.495610 6.283388 6.501565 6.128397 6.734156 22 C 9.452815 7.360913 7.564886 7.319992 7.836863 23 C 9.557519 7.552627 7.597668 7.512105 7.872104 24 C 8.716494 6.711575 6.566862 6.564449 6.804932 25 C 7.673548 5.513269 5.313582 5.206450 5.503877 26 C 3.272105 2.526763 1.516911 2.515673 3.005901 27 C 3.979678 3.630198 2.524335 3.557450 3.574427 28 C 4.563795 4.767140 3.792832 4.698192 4.578841 29 C 4.595422 5.104092 4.332911 5.070867 5.084128 30 C 3.987305 4.385670 3.832031 4.403618 4.703268 31 C 3.276386 3.084968 2.547517 3.130450 3.707538 32 H 3.119893 4.447628 5.127864 6.640190 7.571822 33 H 1.077384 2.827670 3.677450 4.707320 5.882589 34 H 4.652849 2.617256 1.920181 2.505692 3.040648 35 H 4.650623 2.758516 2.158495 1.090113 2.155236 36 H 7.931851 5.585968 5.826698 4.937436 5.690535 37 H 8.646707 6.439019 6.792864 6.298266 7.021403 38 H 10.263884 8.222167 8.525284 8.251430 8.816783 39 H 9.039360 7.172835 6.907079 7.035374 7.137384 40 H 7.155891 5.029564 4.594392 4.575023 4.723026 41 H 4.471113 3.882941 2.718491 3.785194 3.665336 42 H 5.418764 6.151035 5.412202 6.114644 6.041178 43 H 4.457495 5.044655 4.676066 5.090823 5.453520 44 H 2.653067 1.086915 2.180419 2.667932 4.137288 45 H 3.279074 1.087603 2.157068 2.840149 4.205569 46 H 6.161892 4.167623 2.765959 2.155793 1.088097 47 H 6.755826 4.689156 3.499580 2.165697 1.088619 48 H 5.811345 4.236012 2.803070 2.164681 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.425410 0.000000 18 C 2.222774 1.367128 0.000000 19 C 7.717339 6.598691 5.686108 0.000000 20 C 3.586004 2.530526 1.466151 4.220047 0.000000 21 C 4.711680 3.019425 2.496237 3.709493 1.398137 22 C 5.962641 4.395018 3.763841 2.447143 2.416661 23 C 6.306148 5.195536 4.258303 1.427813 2.792236 24 C 5.521383 4.933843 3.752536 2.448201 2.416609 25 C 4.140994 3.756435 2.478202 3.711443 1.397559 26 C 3.835266 6.192553 5.728591 10.280595 6.745022 27 C 4.832324 7.195245 6.543432 10.566942 7.381754 28 C 6.074867 8.472252 7.887049 11.912207 8.757768 29 C 6.521071 8.908563 8.512575 12.927075 9.528911 30 C 5.824396 8.126204 7.909459 12.702178 9.051467 31 C 4.494980 6.773402 6.558165 11.442462 7.717279 32 H 7.039822 8.459046 7.685553 10.041059 7.979471 33 H 5.485205 7.208764 7.030511 11.452481 8.019827 34 H 2.503649 4.249300 3.238409 7.107532 3.831384 35 H 2.116673 4.255869 4.324773 9.777414 5.690272 36 H 3.480404 1.076056 2.205487 6.594696 2.930946 37 H 4.819554 2.726490 2.720137 4.572629 2.154179 38 H 6.849999 5.056392 4.635802 2.664717 3.396907 39 H 6.159560 5.870823 4.619177 2.667141 3.396641 40 H 3.755861 4.023295 2.673796 4.583906 2.142620 41 H 4.855595 7.116031 6.287209 9.838418 6.944580 42 H 7.578585 9.968317 9.584856 13.950863 10.597862 43 H 6.467107 8.670226 8.595816 13.570310 9.808509 44 H 3.050650 4.666847 4.602588 9.546737 5.747198 45 H 2.621847 3.920337 3.444846 7.860536 4.307031 46 H 2.745746 4.790407 4.148542 8.479546 5.022497 47 H 2.700177 4.528987 4.396959 9.376828 5.560220 48 H 3.427234 5.715116 5.378399 10.156575 6.479542 21 22 23 24 25 21 C 0.000000 22 C 1.381194 0.000000 23 C 2.404696 1.398172 0.000000 24 C 2.780673 2.419161 1.396987 0.000000 25 C 2.407824 2.781466 2.405197 1.382456 0.000000 26 C 8.010438 9.054309 9.017918 7.917488 6.705578 27 C 8.711333 9.629382 9.397467 8.181065 7.086255 28 C 10.088215 11.011386 10.762531 9.527845 8.452550 29 C 10.816226 11.836502 11.716788 10.542356 9.389634 30 C 10.267543 11.381436 11.422414 10.346401 9.112532 31 C 8.909742 10.042604 10.138069 9.111326 7.850439 32 H 8.859754 9.422977 9.178474 8.326503 7.691856 33 H 8.965825 10.018725 10.224587 9.407378 8.281637 34 H 5.161853 6.039018 5.864706 4.735537 3.559328 35 H 6.795793 8.059337 8.379486 7.516666 6.144859 36 H 2.916150 4.237658 5.263256 5.278199 4.283537 37 H 1.081002 2.127648 3.379902 3.861484 3.391662 38 H 2.141451 1.080256 2.149756 3.396617 3.861688 39 H 3.860971 3.396955 2.148863 1.080315 2.142152 40 H 3.384470 3.861224 3.385783 2.138435 1.079798 41 H 8.297452 9.103382 8.738240 7.465190 6.468029 42 H 11.891425 12.903192 12.758015 11.564116 10.430529 43 H 10.972630 12.136849 12.263518 11.238044 9.974274 44 H 6.687984 7.863544 8.214870 7.471963 6.225763 45 H 5.276128 6.330536 6.569932 5.821130 4.657009 46 H 6.378088 7.351711 7.219050 6.058803 4.838043 47 H 6.761591 7.902706 8.040235 7.066819 5.765411 48 H 7.788485 8.875643 8.857914 7.737286 6.466776 26 27 28 29 30 26 C 0.000000 27 C 1.390842 0.000000 28 C 2.398655 1.382612 0.000000 29 C 2.816027 2.424465 1.382412 0.000000 30 C 2.437074 2.783414 2.377692 1.387731 0.000000 31 C 1.389658 2.373258 2.711950 2.385199 1.380110 32 H 5.183491 5.182821 5.782352 6.348289 6.342698 33 H 3.340237 4.224858 4.646634 4.370497 3.508221 34 H 3.183017 3.590407 4.972396 5.854282 5.615973 35 H 2.705437 3.936472 4.874055 4.942963 4.030480 36 H 7.235959 8.264001 9.534043 9.935009 9.104285 37 H 8.304151 9.142868 10.501383 11.113234 10.441426 38 H 10.027462 10.649610 12.032212 12.824556 12.320932 39 H 8.147586 8.229609 9.529088 10.638424 10.582159 40 H 5.892500 6.152810 7.500161 8.492542 8.312005 41 H 2.140567 1.078112 2.142557 3.396468 3.861432 42 H 3.895370 3.394929 2.139103 1.079619 2.158967 43 H 3.399962 3.862728 3.372343 2.159775 1.079916 44 H 2.887012 4.182730 5.160535 5.220509 4.249729 45 H 3.444928 4.433607 5.670266 6.125476 5.453000 46 H 3.359199 3.616849 4.722814 5.487935 5.324370 47 H 3.998257 4.617604 5.529446 5.916082 5.449248 48 H 2.664535 3.043428 3.800997 4.218035 3.951755 31 32 33 34 35 31 C 0.000000 32 H 5.784924 0.000000 33 H 2.897887 4.150035 0.000000 34 H 4.418031 5.319482 5.200117 0.000000 35 H 2.795796 7.020207 4.412447 3.510863 0.000000 36 H 7.755262 9.303780 8.052673 5.284450 5.196721 37 H 9.066032 9.275560 9.017825 5.699266 6.814709 38 H 10.967947 10.217447 10.811813 7.063272 8.930246 39 H 9.418736 8.366746 9.793702 5.001712 8.048084 40 H 7.106888 7.203025 7.770232 2.753750 5.593366 41 H 3.357589 5.080153 4.917396 3.149792 4.415068 42 H 3.376613 7.039586 5.143383 6.903033 5.941012 43 H 2.128565 7.028477 3.755588 6.533559 4.520532 44 H 2.960269 5.149506 2.562771 3.526834 2.457740 45 H 4.132077 4.662043 3.720874 2.376762 3.251344 46 H 4.351174 7.430386 6.361104 2.581155 3.053565 47 H 4.501217 8.586114 6.690164 3.872756 2.513856 48 H 3.199968 7.619236 5.749624 3.675949 2.478455 36 37 38 39 40 36 H 0.000000 37 H 2.283555 0.000000 38 H 4.694996 2.453451 0.000000 39 H 6.291093 4.941749 4.287088 0.000000 40 H 4.752804 4.282704 4.941461 2.469768 0.000000 41 H 8.189367 8.841141 10.147739 7.409396 5.483268 42 H 10.990028 12.191738 13.895889 11.621835 9.514017 43 H 9.595148 11.060885 13.042048 11.528053 9.220033 44 H 5.530405 6.675696 8.659996 8.024438 5.823805 45 H 4.820564 5.442127 7.169046 6.361072 4.323312 46 H 5.807046 6.822090 8.376479 6.278605 3.953122 47 H 5.430832 6.960025 8.834575 7.472838 5.096746 48 H 6.718932 8.081146 9.867296 7.989593 5.618344 41 42 43 44 45 41 H 0.000000 42 H 4.275929 0.000000 43 H 4.940800 2.519934 0.000000 44 H 4.640669 6.229936 4.702391 0.000000 45 H 4.474392 7.182396 6.118840 1.768792 0.000000 46 H 3.382043 6.440513 6.187227 4.648654 4.319711 47 H 4.731611 6.820510 6.074854 4.775409 4.899777 48 H 3.324439 5.108107 4.707147 4.427838 4.770879 46 47 48 46 H 0.000000 47 H 1.770494 0.000000 48 H 1.767592 1.767883 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393427 0.0703518 0.0656439 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.7057580989 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.6659355435 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65150.chk" B after Tr= 0.000032 0.000021 -0.000028 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= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2344 723. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2021 79. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54787844 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 -0.000000277 0.000000520 -0.000000583 2 9 0.000000965 0.000001066 0.000000251 3 9 0.000000936 0.000000789 0.000000512 4 8 0.000000058 0.000000083 0.000000048 5 7 0.000000905 -0.000000367 0.000000764 6 7 0.000000439 -0.000000390 0.000000928 7 7 0.000001343 -0.000000158 0.000001400 8 7 -0.000000351 -0.000000032 -0.000000464 9 7 -0.000002136 -0.000002333 -0.000000552 10 6 0.000000954 -0.000000511 0.000001068 11 6 0.000001253 0.000000236 0.000000937 12 6 0.000000523 0.000000307 0.000000382 13 6 0.000000378 0.000000046 0.000000102 14 6 0.000000054 0.000000693 -0.000000252 15 6 -0.000000102 0.000000800 -0.000000643 16 6 -0.000000247 0.000000383 -0.000000384 17 6 -0.000000796 0.000000036 -0.000000655 18 6 -0.000000731 -0.000000175 -0.000000547 19 6 -0.000001909 -0.000001752 -0.000000558 20 6 -0.000000998 -0.000000686 -0.000000502 21 6 -0.000001264 -0.000000953 -0.000000441 22 6 -0.000001530 -0.000001359 -0.000000588 23 6 -0.000001524 -0.000001614 -0.000000535 24 6 -0.000001291 -0.000001296 -0.000000327 25 6 -0.000001023 -0.000000807 -0.000000533 26 6 0.000000604 0.000000700 0.000000265 27 6 0.000000686 0.000000592 0.000000258 28 6 0.000001171 0.000000767 0.000000320 29 6 0.000001231 0.000001205 0.000000505 30 6 0.000001289 0.000001286 0.000000368 31 6 0.000001021 0.000000962 0.000000305 32 1 0.000000956 -0.000000839 0.000001393 33 1 0.000001217 0.000000389 0.000000916 34 1 -0.000000134 -0.000000162 0.000000001 35 1 0.000000340 0.000000905 -0.000000271 36 1 -0.000000870 -0.000000007 -0.000000794 37 1 -0.000001188 -0.000000828 -0.000000613 38 1 -0.000001714 -0.000001521 -0.000000631 39 1 -0.000001406 -0.000001386 -0.000000455 40 1 -0.000000895 -0.000000655 -0.000000428 41 1 0.000000466 0.000000274 0.000000237 42 1 0.000001540 0.000001388 0.000000548 43 1 0.000001534 0.000001512 0.000000450 44 1 0.000000581 0.000000375 0.000000350 45 1 0.000000210 -0.000000154 0.000000312 46 1 -0.000000215 0.000000568 -0.000000556 47 1 -0.000000192 0.000001034 -0.000000831 48 1 0.000000138 0.000001069 -0.000000476 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002333 RMS 0.000000862 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 0.000000046 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= -1.68D-11 DEPred=-3.28D-11 R= 5.13D-01 Trust test= 5.13D-01 RLast= 1.78D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 ITU= -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 0 0 0 -1 0 -1 Eigenvalues --- 0.00173 0.00196 0.00310 0.00371 0.00691 Eigenvalues --- 0.00860 0.01142 0.01376 0.01700 0.01776 Eigenvalues --- 0.01839 0.01878 0.01945 0.02113 0.02127 Eigenvalues --- 0.02183 0.02194 0.02222 0.02231 0.02237 Eigenvalues --- 0.02247 0.02257 0.02267 0.02281 0.02296 Eigenvalues --- 0.02310 0.02319 0.02320 0.02335 0.02404 Eigenvalues --- 0.02503 0.02589 0.02658 0.03770 0.04565 Eigenvalues --- 0.04861 0.05001 0.05392 0.05463 0.05590 Eigenvalues --- 0.05706 0.06019 0.06601 0.06758 0.07133 Eigenvalues --- 0.07617 0.08081 0.08322 0.09526 0.12798 Eigenvalues --- 0.15292 0.15551 0.15887 0.15922 0.15996 Eigenvalues --- 0.16001 0.16001 0.16003 0.16006 0.16021 Eigenvalues --- 0.16031 0.16130 0.16233 0.16700 0.17182 Eigenvalues --- 0.19021 0.19625 0.20968 0.22059 0.22245 Eigenvalues --- 0.22712 0.23006 0.23139 0.23777 0.24111 Eigenvalues --- 0.24488 0.24647 0.24897 0.25001 0.25008 Eigenvalues --- 0.25607 0.25786 0.26023 0.26425 0.27438 Eigenvalues --- 0.29720 0.29863 0.30634 0.30965 0.32535 Eigenvalues --- 0.33769 0.34294 0.34803 0.34988 0.35047 Eigenvalues --- 0.35136 0.35329 0.35526 0.35894 0.35955 Eigenvalues --- 0.35992 0.36022 0.36034 0.36084 0.36179 Eigenvalues --- 0.36504 0.36575 0.36637 0.37341 0.38356 Eigenvalues --- 0.39233 0.41306 0.41933 0.42929 0.43212 Eigenvalues --- 0.43499 0.44250 0.46140 0.46472 0.47200 Eigenvalues --- 0.47266 0.47540 0.48007 0.48353 0.48635 Eigenvalues --- 0.48856 0.50051 0.51082 0.52332 0.52822 Eigenvalues --- 0.53079 0.53695 0.54955 0.56202 0.60955 Eigenvalues --- 0.64658 0.68365 1.29424 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 212 211 210 209 208 207 206 205 204 203 RFO step: Lambda=-4.67293017D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.48398 0.51602 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003148 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27545 -0.00000 -0.00000 -0.00000 -0.00000 3.27545 R2 3.23734 -0.00000 -0.00000 -0.00000 -0.00000 3.23734 R3 2.56532 0.00000 0.00000 -0.00000 0.00000 2.56532 R4 2.53478 -0.00000 -0.00000 -0.00000 -0.00000 2.53478 R5 2.65006 -0.00000 -0.00000 -0.00000 -0.00000 2.65006 R6 1.83392 0.00000 0.00000 0.00000 0.00000 1.83392 R7 2.54775 -0.00000 -0.00000 -0.00000 -0.00000 2.54775 R8 2.54093 0.00000 0.00000 0.00000 0.00000 2.54093 R9 2.72097 -0.00000 -0.00000 -0.00000 -0.00000 2.72097 R10 2.49165 0.00000 0.00000 0.00000 0.00000 2.49165 R11 2.56303 -0.00000 0.00000 -0.00000 -0.00000 2.56303 R12 2.48691 -0.00000 -0.00000 -0.00000 -0.00000 2.48691 R13 2.45779 0.00000 -0.00000 0.00000 -0.00000 2.45779 R14 2.60049 0.00000 0.00000 0.00000 0.00000 2.60049 R15 2.18994 -0.00000 0.00000 -0.00000 0.00000 2.18994 R16 2.03545 -0.00000 -0.00000 -0.00000 -0.00000 2.03545 R17 2.03596 0.00000 -0.00000 0.00000 0.00000 2.03596 R18 2.92436 0.00000 0.00000 0.00000 0.00000 2.92436 R19 2.05397 0.00000 -0.00000 0.00000 -0.00000 2.05397 R20 2.05527 0.00000 -0.00000 0.00000 -0.00000 2.05527 R21 2.95011 -0.00000 -0.00000 -0.00000 -0.00000 2.95011 R22 2.86655 0.00000 0.00000 0.00000 0.00000 2.86655 R23 2.88940 0.00000 0.00000 -0.00000 0.00000 2.88940 R24 2.83308 -0.00000 0.00000 -0.00000 0.00000 2.83308 R25 2.06002 -0.00000 0.00000 -0.00000 0.00000 2.06002 R26 2.05621 0.00000 0.00000 0.00000 0.00000 2.05621 R27 2.05719 -0.00000 -0.00000 -0.00000 -0.00000 2.05719 R28 2.05700 -0.00000 -0.00000 -0.00000 -0.00000 2.05700 R29 2.58350 0.00000 0.00000 0.00000 0.00000 2.58350 R30 2.03345 -0.00000 -0.00000 -0.00000 -0.00000 2.03345 R31 2.77062 0.00000 0.00000 0.00000 0.00000 2.77062 R32 2.69818 -0.00000 -0.00000 -0.00000 -0.00000 2.69818 R33 2.64210 0.00000 0.00000 0.00000 0.00000 2.64210 R34 2.64100 0.00000 0.00000 0.00000 0.00000 2.64100 R35 2.61008 -0.00000 -0.00000 0.00000 -0.00000 2.61008 R36 2.04280 -0.00000 -0.00000 -0.00000 -0.00000 2.04280 R37 2.64216 0.00000 0.00000 0.00000 0.00000 2.64216 R38 2.04139 -0.00000 -0.00000 0.00000 -0.00000 2.04139 R39 2.63992 -0.00000 -0.00000 0.00000 -0.00000 2.63992 R40 2.61246 0.00000 0.00000 0.00000 0.00000 2.61246 R41 2.04150 0.00000 -0.00000 0.00000 0.00000 2.04150 R42 2.04052 0.00000 -0.00000 0.00000 -0.00000 2.04052 R43 2.62831 0.00000 0.00000 0.00000 0.00000 2.62831 R44 2.62607 0.00000 -0.00000 -0.00000 -0.00000 2.62607 R45 2.61276 0.00000 -0.00000 0.00000 -0.00000 2.61276 R46 2.03734 0.00000 0.00000 0.00000 0.00000 2.03734 R47 2.61238 0.00000 0.00000 0.00000 0.00000 2.61238 R48 2.62243 -0.00000 -0.00000 0.00000 -0.00000 2.62243 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60803 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000199 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-2.729045D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901152 8.086282 6.690733 2 9 0 -1.728368 11.014384 3.034130 3 9 0 2.309231 9.219941 -0.088457 4 8 0 1.183024 8.321558 4.465790 5 7 0 1.082106 11.276533 4.991512 6 7 0 2.353303 11.065663 5.388068 7 7 0 2.189115 12.999836 4.228908 8 7 0 -0.473191 7.322539 6.508630 9 7 0 3.562760 4.013000 12.045127 10 6 0 2.973051 12.125785 4.907895 11 6 0 1.006469 12.426895 4.299481 12 6 0 0.044189 10.308588 5.234527 13 6 0 0.064049 9.132851 4.228538 14 6 0 -1.251569 8.307419 4.386444 15 6 0 -1.243538 7.077581 3.477986 16 6 0 -1.419509 7.883122 5.814510 17 6 0 -2.169791 7.365895 8.062213 18 6 0 -0.873570 7.026030 7.791395 19 6 0 2.812863 4.525978 11.325767 20 6 0 0.072005 6.389152 8.713281 21 6 0 -0.186735 6.321743 10.085613 22 6 0 0.705719 5.710479 10.944437 23 6 0 1.886740 5.156827 10.440907 24 6 0 2.159064 5.225021 9.072419 25 6 0 1.257284 5.835945 8.221097 26 6 0 0.181200 9.636755 2.802573 27 6 0 1.215628 9.197571 1.983110 28 6 0 1.303581 9.659258 0.682831 29 6 0 0.394439 10.553037 0.148337 30 6 0 -0.638784 11.002665 0.958325 31 6 0 -0.723225 10.538857 2.255420 32 1 0 4.028625 12.277111 5.059656 33 1 0 0.081384 12.794392 3.887267 34 1 0 1.035048 7.887698 5.321171 35 1 0 -2.084295 8.956775 4.115795 36 1 0 -2.728249 7.215772 8.969673 37 1 0 -1.085732 6.764829 10.490639 38 1 0 0.501041 5.664408 12.004125 39 1 0 3.072612 4.797693 8.685246 40 1 0 1.460733 5.884209 7.161738 41 1 0 1.945486 8.504564 2.369601 42 1 0 0.500680 10.889586 -0.871969 43 1 0 -1.373827 11.707991 0.599935 44 1 0 -0.910517 10.826674 5.195704 45 1 0 0.187958 9.910933 6.236566 46 1 0 -0.383985 6.452761 3.711917 47 1 0 -2.151519 6.493598 3.618077 48 1 0 -1.181189 7.376830 2.433268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829073 0.000000 3 F 8.625004 5.410432 0.000000 4 O 4.656846 4.216297 4.776672 0.000000 5 N 5.378791 3.434942 5.616181 3.003072 0.000000 6 N 6.179235 4.712079 5.779356 3.122542 1.348209 7 N 7.490956 4.551504 5.739484 4.791098 2.185591 8 N 2.551755 5.222770 7.406994 2.813233 4.511614 9 N 9.329700 12.578294 13.263010 9.037321 10.424300 10 C 7.348629 5.181654 5.817914 4.227505 2.074583 11 C 6.310983 3.328008 5.588895 4.112496 1.344604 12 C 3.966638 2.912362 5.886402 2.415820 1.439876 13 C 3.993762 2.859988 4.866710 1.402351 2.492777 14 C 2.842495 3.063290 5.791091 2.435926 3.824628 15 C 3.753252 3.991300 5.470959 2.900247 5.032948 16 C 1.733293 4.198894 7.108841 2.963858 4.295421 17 C 1.713126 6.227996 9.483277 5.008884 5.941138 18 C 2.539030 6.266515 8.776989 4.119177 5.452595 19 C 8.173693 11.466186 12.351981 8.007627 9.417446 20 C 3.976255 7.542338 9.512578 4.796846 6.225621 21 C 4.691147 8.609351 10.869274 6.120288 7.218710 22 C 6.062009 9.830012 11.688128 7.001316 8.158428 23 C 6.750512 10.111396 11.294021 6.797997 8.233720 24 C 6.282120 9.224412 9.995178 5.635799 7.377970 25 C 4.969770 7.914226 9.033643 4.504011 6.329368 26 C 5.198332 2.365994 3.613904 2.345141 2.879575 27 C 6.351737 3.615600 2.342618 2.632899 3.659288 28 C 7.499928 4.069113 1.341349 4.014318 4.607532 29 C 7.729731 3.612056 2.345132 4.923592 4.944964 30 C 6.817925 2.344418 3.600646 4.775942 4.393525 31 C 5.516384 1.357507 4.053282 3.665506 3.359997 32 H 8.261070 6.232191 6.229420 4.908822 3.112520 33 H 6.238689 2.677961 5.791924 4.642687 2.127133 34 H 4.172386 4.758486 5.715111 0.970468 3.405156 35 H 2.838190 2.351688 6.086712 3.346844 4.021722 36 H 2.445659 7.117576 10.556639 6.066777 6.843562 37 H 4.413759 8.606464 11.378516 6.623403 7.436087 38 H 6.758144 10.679574 12.733495 8.021973 9.000573 39 H 7.104839 9.676350 9.854791 5.813087 7.718883 40 H 4.908870 7.316160 8.025732 3.644986 5.824980 41 H 6.506692 4.498666 2.585754 2.238046 3.911988 42 H 8.753596 4.499093 2.583111 5.962552 5.904929 43 H 7.248953 2.555797 4.497688 5.740231 5.050120 44 H 3.702362 2.318732 6.393022 3.345339 2.052953 45 H 3.616382 3.891722 6.706950 2.579131 2.052930 46 H 4.228222 4.803661 5.417891 2.552693 5.201496 47 H 3.541159 4.577942 6.408559 3.896053 5.934569 48 H 4.646246 3.727229 4.683929 3.257784 5.184090 6 7 8 9 10 6 N 0.000000 7 N 2.260892 0.000000 8 N 4.822417 6.672084 0.000000 9 N 9.773396 11.989303 7.608860 0.000000 10 C 1.318526 1.356297 6.124550 10.821512 0.000000 11 C 2.202711 1.316014 5.755361 11.718502 2.080451 12 C 2.434902 3.585358 3.287477 9.919629 3.462243 13 C 3.212625 4.412423 2.960520 9.977621 4.228649 14 C 4.648254 5.820816 2.465671 10.013752 5.718325 15 C 5.700042 6.886224 3.136597 10.290192 6.731168 16 C 4.954244 6.458875 1.300605 8.866873 6.173874 17 C 6.426330 8.089226 2.300858 7.743879 7.684731 18 C 5.701520 7.599850 1.376120 6.844970 7.008464 19 C 8.845052 11.070715 6.467126 1.158867 9.948457 20 C 6.175040 8.263951 2.455389 5.378910 7.470341 21 C 7.143074 9.194704 3.725381 4.819616 8.395232 22 C 7.890867 10.021653 4.864664 3.500805 9.095977 23 C 7.788659 10.009653 5.071725 2.586678 8.964411 24 C 6.908348 9.160145 4.231001 3.503762 8.101011 25 C 6.047914 8.253921 2.852552 4.823023 7.313224 26 C 3.666687 4.168509 4.417995 11.335183 4.292095 27 C 4.046951 4.522002 5.181523 11.559973 4.496369 28 C 5.021867 4.951595 6.523580 12.887431 5.169337 29 C 5.617358 5.085149 7.186252 13.940729 5.637035 30 C 5.345950 4.762606 6.661578 13.763196 5.468624 31 C 4.422221 4.293343 5.338259 12.521774 4.818342 32 H 2.093362 2.143891 6.849355 10.830945 1.077111 33 H 3.225294 2.145101 6.092640 12.481326 3.138543 34 H 3.441182 5.353397 2.001062 8.161752 4.678465 35 H 5.075270 5.883975 3.315424 10.918079 6.020531 36 H 7.312437 8.950459 3.339673 7.700192 8.550502 37 H 7.507354 9.423864 4.067265 5.621163 8.739599 38 H 8.739373 10.821834 5.822284 3.478930 9.910434 39 H 7.118724 9.376282 4.866747 3.484937 8.244952 40 H 5.548878 7.730729 2.497080 5.636261 6.806187 41 H 3.979533 4.870713 4.937484 10.789140 4.540051 42 H 6.530794 5.772600 8.255028 14.950422 6.406842 43 H 6.101664 5.247177 7.413232 14.648386 6.134201 44 H 3.278208 3.907051 3.767491 10.646640 4.105195 45 H 2.596550 4.192450 2.685315 8.939479 3.798378 46 H 5.619706 7.053532 2.930200 9.537904 6.699497 47 H 6.658083 7.845084 3.443722 10.479577 7.723106 48 H 5.901777 6.797166 4.136760 11.234244 6.777467 11 12 13 14 15 11 C 0.000000 12 C 2.507493 0.000000 13 C 3.426940 1.547503 0.000000 14 C 4.698551 2.530397 1.561129 0.000000 15 C 5.861104 3.896547 2.548969 1.529006 0.000000 16 C 5.369037 2.891657 2.505609 1.499202 2.477742 17 C 7.061196 4.642947 4.775902 3.903956 4.685744 18 C 6.700549 4.260874 4.244028 3.657667 4.329553 19 C 10.726427 8.843491 8.896624 8.886681 9.195255 20 C 7.537187 5.240656 5.257458 4.914581 5.441773 21 C 8.495643 6.283415 6.501581 6.128402 6.734156 22 C 9.452838 7.360931 7.564898 7.319997 7.836866 23 C 9.557504 7.552617 7.597664 7.512106 7.872116 24 C 8.716445 6.711540 6.566842 6.564447 6.804951 25 C 7.673500 5.513233 5.313561 5.206447 5.503896 26 C 3.272107 2.526763 1.516911 2.515673 3.005899 27 C 3.979680 3.630198 2.524335 3.557449 3.574424 28 C 4.563798 4.767141 3.792832 4.698191 4.578838 29 C 4.595424 5.104092 4.332911 5.070867 5.084124 30 C 3.987306 4.385669 3.832032 4.403618 4.703265 31 C 3.276388 3.084967 2.547517 3.130451 3.707535 32 H 3.119893 4.447628 5.127865 6.640190 7.571822 33 H 1.077384 2.827669 3.677451 4.707320 5.882588 34 H 4.652846 2.617254 1.920180 2.505693 3.040653 35 H 4.650623 2.758514 2.158494 1.090113 2.155236 36 H 7.931873 5.585986 5.826705 4.937435 5.690526 37 H 8.646776 6.439073 6.792896 6.298276 7.021397 38 H 10.263928 8.222200 8.525304 8.251437 8.816782 39 H 9.039281 7.172779 6.907046 7.035369 7.137408 40 H 7.155809 5.029499 4.594351 4.575017 4.723054 41 H 4.471115 3.882941 2.718491 3.785193 3.665334 42 H 5.418767 6.151035 5.412202 6.114643 6.041174 43 H 4.457497 5.044655 4.676066 5.090824 5.453517 44 H 2.653066 1.086915 2.180419 2.667933 4.137288 45 H 3.279073 1.087603 2.157068 2.840149 4.205570 46 H 6.161889 4.167622 2.765956 2.155793 1.088097 47 H 6.755828 4.689157 3.499580 2.165697 1.088619 48 H 5.811347 4.236013 2.803073 2.164681 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.425409 0.000000 18 C 2.222775 1.367128 0.000000 19 C 7.717340 6.598693 5.686109 0.000000 20 C 3.586005 2.530527 1.466151 4.220048 0.000000 21 C 4.711683 3.019423 2.496238 3.709493 1.398137 22 C 5.962644 4.395018 3.763842 2.447143 2.416661 23 C 6.306149 5.195538 4.258304 1.427813 2.792236 24 C 5.521382 4.933848 3.752536 2.448201 2.416609 25 C 4.140992 3.756440 2.478202 3.711443 1.397559 26 C 3.835266 6.192558 5.728593 10.280590 6.745022 27 C 4.832324 7.195247 6.543433 10.566937 7.381754 28 C 6.074867 8.472254 7.887049 11.912202 8.757767 29 C 6.521071 8.908567 8.512576 12.927070 9.528911 30 C 5.824398 8.126210 7.909462 12.702172 9.051467 31 C 4.494982 6.773409 6.558168 11.442456 7.717279 32 H 7.039824 8.459064 7.685557 10.041030 7.979467 33 H 5.485209 7.208782 7.030516 11.452463 8.019825 34 H 2.503649 4.249304 3.238410 7.107528 3.831384 35 H 2.116673 4.255869 4.324773 9.777413 5.690271 36 H 3.480403 1.076056 2.205488 6.594701 2.930948 37 H 4.819560 2.726485 2.720139 4.572628 2.154179 38 H 6.850002 5.056389 4.635802 2.664716 3.396908 39 H 6.159557 5.870828 4.619178 2.667142 3.396641 40 H 3.755858 4.023301 2.673797 4.583905 2.142620 41 H 4.855593 7.116031 6.287209 9.838414 6.944579 42 H 7.578585 9.968320 9.584858 13.950858 10.597862 43 H 6.467110 8.670233 8.595820 13.570304 9.808510 44 H 3.050654 4.666865 4.602594 9.546727 5.747199 45 H 2.621850 3.920355 3.444852 7.860523 4.307029 46 H 2.745750 4.790406 4.148550 8.479565 5.022510 47 H 2.700173 4.528971 4.396956 9.376838 5.560222 48 H 3.427233 5.715109 5.378402 10.156591 6.479550 21 22 23 24 25 21 C 0.000000 22 C 1.381194 0.000000 23 C 2.404696 1.398172 0.000000 24 C 2.780672 2.419160 1.396986 0.000000 25 C 2.407824 2.781465 2.405197 1.382456 0.000000 26 C 8.010454 9.054321 9.017914 7.917469 6.705559 27 C 8.711347 9.629393 9.397464 8.181047 7.086236 28 C 10.088229 11.011396 10.762528 9.527827 8.452533 29 C 10.816241 11.836513 11.716784 10.542338 9.389617 30 C 10.267559 11.381448 11.422410 10.346383 9.112514 31 C 8.909758 10.042616 10.138065 9.111307 7.850420 32 H 8.859793 9.423005 9.178452 8.326434 7.691792 33 H 8.965856 10.018746 10.224574 9.407334 8.281594 34 H 5.161868 6.039029 5.864703 4.735517 3.559305 35 H 6.795797 8.059341 8.379485 7.516662 6.144854 36 H 2.916145 4.237657 5.263260 5.278208 4.283546 37 H 1.081002 2.127647 3.379901 3.861484 3.391662 38 H 2.141451 1.080256 2.149756 3.396617 3.861688 39 H 3.860971 3.396955 2.148863 1.080315 2.142152 40 H 3.384470 3.861223 3.385782 2.138434 1.079798 41 H 8.297465 9.103393 8.738237 7.465172 6.468010 42 H 11.891440 12.903203 12.758011 11.564099 10.430512 43 H 10.972646 12.136861 12.263515 11.238025 9.974256 44 H 6.688010 7.863562 8.214863 7.471932 6.225732 45 H 5.276159 6.330556 6.569922 5.821091 4.656968 46 H 6.378093 7.351720 7.219068 6.058830 4.838070 47 H 6.761578 7.902698 8.040243 7.066843 5.765435 48 H 7.788488 8.875649 8.857928 7.737306 6.466795 26 27 28 29 30 26 C 0.000000 27 C 1.390842 0.000000 28 C 2.398655 1.382612 0.000000 29 C 2.816027 2.424465 1.382412 0.000000 30 C 2.437074 2.783414 2.377692 1.387731 0.000000 31 C 1.389658 2.373258 2.711950 2.385199 1.380110 32 H 5.183492 5.182823 5.782354 6.348290 6.342699 33 H 3.340239 4.224860 4.646637 4.370500 3.508223 34 H 3.183017 3.590407 4.972397 5.854282 5.615973 35 H 2.705438 3.936473 4.874056 4.942964 4.030482 36 H 7.235964 8.264004 9.534045 9.935013 9.104291 37 H 8.304182 9.142895 10.501410 11.113263 10.441457 38 H 10.027482 10.649629 12.032231 12.824576 12.320953 39 H 8.147554 8.229577 9.529057 10.638393 10.582128 40 H 5.892463 6.152774 7.500127 8.492509 8.311972 41 H 2.140567 1.078112 2.142557 3.396468 3.861432 42 H 3.895370 3.394929 2.139103 1.079619 2.158967 43 H 3.399962 3.862728 3.372343 2.159775 1.079916 44 H 2.887011 4.182730 5.160534 5.220508 4.249729 45 H 3.444928 4.433607 5.670266 6.125476 5.453000 46 H 3.359191 3.616838 4.722802 5.487924 5.324361 47 H 3.998257 4.617604 5.529446 5.916083 5.449250 48 H 2.664536 3.043431 3.800998 4.218033 3.951751 31 32 33 34 35 31 C 0.000000 32 H 5.784924 0.000000 33 H 2.897888 4.150035 0.000000 34 H 4.418031 5.319478 5.200115 0.000000 35 H 2.795798 7.020206 4.412447 3.510863 0.000000 36 H 7.755269 9.303802 8.052694 5.284454 5.196720 37 H 9.066064 9.275639 9.017888 5.699293 6.814718 38 H 10.967968 10.217502 10.811853 7.063289 8.930251 39 H 9.418705 8.366634 9.793632 5.001679 8.048076 40 H 7.106853 7.202917 7.770160 2.753699 5.593358 41 H 3.357589 5.080155 4.917398 3.149792 4.415068 42 H 3.376613 7.039587 5.143386 6.903033 5.941013 43 H 2.128565 7.028478 3.755590 6.533559 4.520534 44 H 2.960268 5.149506 2.562770 3.526833 2.457738 45 H 4.132077 4.662043 3.720873 2.376760 3.251341 46 H 4.351166 7.430383 6.361100 2.581162 3.053565 47 H 4.501219 8.586114 6.690166 3.872758 2.513859 48 H 3.199964 7.619241 5.749624 3.675959 2.478452 36 37 38 39 40 36 H 0.000000 37 H 2.283539 0.000000 38 H 4.694991 2.453449 0.000000 39 H 6.291104 4.941749 4.287088 0.000000 40 H 4.752816 4.282704 4.941461 2.469767 0.000000 41 H 8.189368 8.841166 10.147757 7.409365 5.483231 42 H 10.990032 12.191766 13.895908 11.621805 9.513986 43 H 9.595155 11.060917 13.042069 11.528022 9.220001 44 H 5.530425 6.675748 8.660027 8.024390 5.823751 45 H 4.820584 5.442186 7.169082 6.361012 4.323239 46 H 5.807044 6.822089 8.376483 6.278639 3.953163 47 H 5.430814 6.959998 8.834559 7.472873 5.096788 48 H 6.718923 8.081144 9.867299 7.989618 5.618371 41 42 43 44 45 41 H 0.000000 42 H 4.275929 0.000000 43 H 4.940800 2.519933 0.000000 44 H 4.640669 6.229935 4.702390 0.000000 45 H 4.474393 7.182396 6.118840 1.768791 0.000000 46 H 3.382033 6.440502 6.187218 4.648653 4.319713 47 H 4.731609 6.820511 6.074856 4.775410 4.899777 48 H 3.324445 5.108104 4.707141 4.427837 4.770882 46 47 48 46 H 0.000000 47 H 1.770494 0.000000 48 H 1.767593 1.767883 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393424 0.0703519 0.0656439 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.7056371178 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.6658145670 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65150.chk" B after Tr= -0.000016 -0.000011 0.000014 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2388 617. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2225 1323. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54787844 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 -0.000000353 0.000000559 -0.000000634 2 9 0.000000970 0.000001064 0.000000259 3 9 0.000001012 0.000000763 0.000000454 4 8 0.000000085 0.000000010 0.000000085 5 7 0.000000778 -0.000000008 0.000000693 6 7 0.000000670 -0.000000495 0.000000894 7 7 0.000001193 -0.000000131 0.000001238 8 7 -0.000000513 -0.000000071 -0.000000247 9 7 -0.000002071 -0.000002313 -0.000000493 10 6 0.000001001 -0.000000627 0.000001277 11 6 0.000001088 0.000000094 0.000000969 12 6 0.000000439 0.000000096 0.000000378 13 6 0.000000360 0.000000385 0.000000104 14 6 0.000000117 0.000000621 -0.000000289 15 6 -0.000000043 0.000000818 -0.000000579 16 6 -0.000000193 0.000000353 -0.000000396 17 6 -0.000000521 -0.000000007 -0.000000652 18 6 -0.000000662 -0.000000245 -0.000000539 19 6 -0.000001893 -0.000001917 -0.000000541 20 6 -0.000001036 -0.000000642 -0.000000604 21 6 -0.000001215 -0.000000904 -0.000000638 22 6 -0.000001520 -0.000001315 -0.000000559 23 6 -0.000001604 -0.000001489 -0.000000573 24 6 -0.000001404 -0.000001252 -0.000000521 25 6 -0.000001116 -0.000000858 -0.000000403 26 6 0.000000693 0.000000619 0.000000219 27 6 0.000000685 0.000000577 0.000000278 28 6 0.000000973 0.000000849 0.000000428 29 6 0.000001318 0.000001169 0.000000471 30 6 0.000001301 0.000001254 0.000000396 31 6 0.000001001 0.000000963 0.000000293 32 1 0.000001016 -0.000000810 0.000001404 33 1 0.000001337 0.000000402 0.000000942 34 1 -0.000000136 -0.000000140 -0.000000042 35 1 0.000000299 0.000000909 -0.000000271 36 1 -0.000000873 -0.000000033 -0.000000740 37 1 -0.000001198 -0.000000767 -0.000000597 38 1 -0.000001687 -0.000001505 -0.000000617 39 1 -0.000001427 -0.000001412 -0.000000417 40 1 -0.000000915 -0.000000679 -0.000000394 41 1 0.000000453 0.000000308 0.000000233 42 1 0.000001537 0.000001386 0.000000563 43 1 0.000001515 0.000001519 0.000000458 44 1 0.000000628 0.000000361 0.000000334 45 1 0.000000226 -0.000000125 0.000000265 46 1 -0.000000258 0.000000580 -0.000000576 47 1 -0.000000230 0.000001027 -0.000000831 48 1 0.000000172 0.000001058 -0.000000483 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002313 RMS 0.000000860 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 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= 1.82D-12 DEPred=-2.73D-11 R=-6.67D-02 Trust test=-6.67D-02 RLast= 9.17D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 0 0 0 -1 0 Eigenvalues --- 0.00173 0.00196 0.00310 0.00371 0.00691 Eigenvalues --- 0.00860 0.01142 0.01376 0.01700 0.01776 Eigenvalues --- 0.01839 0.01878 0.01945 0.02113 0.02127 Eigenvalues --- 0.02183 0.02194 0.02222 0.02231 0.02237 Eigenvalues --- 0.02247 0.02257 0.02267 0.02281 0.02296 Eigenvalues --- 0.02310 0.02319 0.02320 0.02335 0.02404 Eigenvalues --- 0.02503 0.02589 0.02658 0.03770 0.04565 Eigenvalues --- 0.04861 0.05001 0.05392 0.05463 0.05590 Eigenvalues --- 0.05706 0.06019 0.06601 0.06758 0.07133 Eigenvalues --- 0.07617 0.08081 0.08322 0.09526 0.12798 Eigenvalues --- 0.15292 0.15551 0.15887 0.15922 0.15996 Eigenvalues --- 0.16001 0.16001 0.16003 0.16006 0.16021 Eigenvalues --- 0.16031 0.16130 0.16233 0.16700 0.17182 Eigenvalues --- 0.19021 0.19625 0.20968 0.22059 0.22245 Eigenvalues --- 0.22712 0.23006 0.23139 0.23777 0.24111 Eigenvalues --- 0.24488 0.24647 0.24897 0.25001 0.25008 Eigenvalues --- 0.25607 0.25786 0.26023 0.26425 0.27438 Eigenvalues --- 0.29720 0.29863 0.30634 0.30965 0.32535 Eigenvalues --- 0.33769 0.34294 0.34803 0.34988 0.35047 Eigenvalues --- 0.35136 0.35329 0.35526 0.35894 0.35955 Eigenvalues --- 0.35992 0.36022 0.36034 0.36084 0.36179 Eigenvalues --- 0.36504 0.36575 0.36637 0.37341 0.38356 Eigenvalues --- 0.39233 0.41306 0.41933 0.42929 0.43212 Eigenvalues --- 0.43499 0.44250 0.46140 0.46472 0.47200 Eigenvalues --- 0.47266 0.47540 0.48007 0.48353 0.48635 Eigenvalues --- 0.48856 0.50051 0.51082 0.52332 0.52822 Eigenvalues --- 0.53079 0.53695 0.54955 0.56202 0.60955 Eigenvalues --- 0.64658 0.68365 1.29424 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 213 212 211 210 209 208 207 206 205 204 RFO step: Lambda=-1.49734618D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72891030D-03 Skip linear search -- no minimum in search direction. 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 3.27545 -0.00000 0.00000 0.00000 0.00000 3.27545 R2 3.23734 0.00000 0.00000 0.00000 0.00000 3.23734 R3 2.56532 0.00000 0.00000 -0.00000 -0.00000 2.56532 R4 2.53478 0.00000 0.00000 0.00000 0.00000 2.53478 R5 2.65006 -0.00000 0.00000 0.00000 0.00000 2.65006 R6 1.83392 -0.00000 0.00000 0.00000 0.00000 1.83392 R7 2.54775 0.00000 0.00000 0.00000 0.00000 2.54775 R8 2.54093 -0.00000 0.00000 -0.00000 -0.00000 2.54093 R9 2.72097 0.00000 0.00000 0.00000 0.00000 2.72097 R10 2.49165 -0.00000 0.00000 -0.00000 -0.00000 2.49165 R11 2.56303 0.00000 0.00000 0.00000 0.00000 2.56303 R12 2.48691 -0.00000 0.00000 0.00000 0.00000 2.48691 R13 2.45779 0.00000 0.00000 0.00000 0.00000 2.45779 R14 2.60049 -0.00000 0.00000 -0.00000 -0.00000 2.60049 R15 2.18994 0.00000 0.00000 0.00000 0.00000 2.18994 R16 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R17 2.03596 -0.00000 0.00000 -0.00000 -0.00000 2.03596 R18 2.92436 -0.00000 0.00000 -0.00000 -0.00000 2.92436 R19 2.05397 -0.00000 0.00000 -0.00000 -0.00000 2.05397 R20 2.05527 -0.00000 0.00000 -0.00000 -0.00000 2.05527 R21 2.95011 0.00000 0.00000 0.00000 0.00000 2.95011 R22 2.86655 -0.00000 0.00000 -0.00000 -0.00000 2.86655 R23 2.88940 0.00000 0.00000 -0.00000 -0.00000 2.88940 R24 2.83308 0.00000 0.00000 -0.00000 -0.00000 2.83308 R25 2.06002 0.00000 0.00000 -0.00000 -0.00000 2.06002 R26 2.05621 -0.00000 0.00000 -0.00000 -0.00000 2.05621 R27 2.05719 0.00000 0.00000 0.00000 0.00000 2.05719 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58350 -0.00000 0.00000 -0.00000 -0.00000 2.58350 R30 2.03345 0.00000 0.00000 0.00000 0.00000 2.03345 R31 2.77062 -0.00000 0.00000 -0.00000 -0.00000 2.77062 R32 2.69818 0.00000 0.00000 0.00000 0.00000 2.69818 R33 2.64210 -0.00000 0.00000 -0.00000 -0.00000 2.64210 R34 2.64100 -0.00000 0.00000 -0.00000 -0.00000 2.64100 R35 2.61008 -0.00000 0.00000 0.00000 0.00000 2.61008 R36 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 R37 2.64216 -0.00000 0.00000 -0.00000 -0.00000 2.64216 R38 2.04139 0.00000 0.00000 -0.00000 -0.00000 2.04139 R39 2.63992 -0.00000 0.00000 0.00000 0.00000 2.63992 R40 2.61246 -0.00000 0.00000 -0.00000 -0.00000 2.61246 R41 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R42 2.04052 -0.00000 0.00000 0.00000 0.00000 2.04052 R43 2.62831 -0.00000 0.00000 -0.00000 -0.00000 2.62831 R44 2.62607 -0.00000 0.00000 0.00000 0.00000 2.62607 R45 2.61276 -0.00000 0.00000 -0.00000 -0.00000 2.61276 R46 2.03734 -0.00000 0.00000 -0.00000 -0.00000 2.03734 R47 2.61238 -0.00000 0.00000 -0.00000 -0.00000 2.61238 R48 2.62243 -0.00000 0.00000 0.00000 0.00000 2.62243 R49 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60803 0.00000 0.00000 -0.00000 -0.00000 2.60803 R51 2.04075 0.00000 0.00000 0.00000 0.00000 2.04075 A1 1.56128 -0.00000 0.00000 -0.00000 -0.00000 1.56128 A2 1.86094 0.00000 0.00000 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0.00000 0.00000 0.00000 -0.01415 D103 -0.00351 0.00000 0.00000 -0.00000 -0.00000 -0.00351 D104 3.13152 -0.00000 0.00000 -0.00000 -0.00000 3.13152 D105 0.03077 -0.00000 0.00000 0.00000 0.00000 0.03077 D106 -3.13430 -0.00000 0.00000 -0.00000 -0.00000 -3.13430 D107 -3.11498 0.00000 0.00000 0.00000 0.00000 -3.11498 D108 0.00313 0.00000 0.00000 0.00000 0.00000 0.00313 D109 -3.14026 -0.00000 0.00000 -0.00000 -0.00000 -3.14026 D110 -0.00066 -0.00000 0.00000 0.00000 0.00000 -0.00066 D111 0.00795 0.00000 0.00000 0.00000 0.00000 0.00795 D112 -3.13564 0.00000 0.00000 0.00000 0.00000 -3.13564 D113 -3.13826 0.00000 0.00000 0.00000 0.00000 -3.13826 D114 -0.00363 0.00000 0.00000 0.00000 0.00000 -0.00363 D115 0.00534 0.00000 0.00000 -0.00000 -0.00000 0.00534 D116 3.13996 0.00000 0.00000 -0.00000 -0.00000 3.13996 D117 -0.00564 0.00000 0.00000 0.00000 0.00000 -0.00564 D118 3.13151 0.00000 0.00000 -0.00000 -0.00000 3.13151 D119 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D120 -0.00302 0.00000 0.00000 -0.00000 -0.00000 -0.00302 D121 3.11986 -0.00000 0.00000 -0.00000 -0.00000 3.11986 D122 0.00151 -0.00000 0.00000 -0.00000 -0.00000 0.00151 D123 -0.01739 -0.00000 0.00000 -0.00000 -0.00000 -0.01739 D124 -3.13574 -0.00000 0.00000 -0.00000 -0.00000 -3.13574 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000224 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-1.086450D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901140 8.086296 6.690736 2 9 0 -1.728376 11.014371 3.034124 3 9 0 2.309248 9.219960 -0.088449 4 8 0 1.183031 8.321567 4.465794 5 7 0 1.082089 11.276542 4.991515 6 7 0 2.353288 11.065683 5.388074 7 7 0 2.189087 12.999853 4.228912 8 7 0 -0.473188 7.322530 6.508625 9 7 0 3.562746 4.012970 12.045122 10 6 0 2.973028 12.125809 4.907902 11 6 0 1.006445 12.426903 4.299483 12 6 0 0.044180 10.308589 5.234527 13 6 0 0.064052 9.132852 4.228538 14 6 0 -1.251562 8.307411 4.386440 15 6 0 -1.243517 7.077571 3.477986 16 6 0 -1.419504 7.883118 5.814507 17 6 0 -2.169780 7.365912 8.062216 18 6 0 -0.873564 7.026032 7.791394 19 6 0 2.812852 4.525954 11.325763 20 6 0 0.072008 6.389150 8.713279 21 6 0 -0.186704 6.321796 10.085619 22 6 0 0.705746 5.710525 10.944443 23 6 0 1.886734 5.156811 10.440904 24 6 0 2.159031 5.224950 9.072407 25 6 0 1.257256 5.835882 8.221086 26 6 0 0.181204 9.636757 2.802573 27 6 0 1.215638 9.197581 1.983114 28 6 0 1.303591 9.659269 0.682836 29 6 0 0.394445 10.553040 0.148339 30 6 0 -0.638785 11.002660 0.958323 31 6 0 -0.723227 10.538852 2.255418 32 1 0 4.028601 12.277144 5.059665 33 1 0 0.081359 12.794392 3.887266 34 1 0 1.035054 7.887703 5.321173 35 1 0 -2.084291 8.956760 4.115786 36 1 0 -2.728235 7.215795 8.969680 37 1 0 -1.085673 6.764934 10.490650 38 1 0 0.501091 5.664498 12.004137 39 1 0 3.072553 4.797575 8.685229 40 1 0 1.460682 5.884106 7.161720 41 1 0 1.945500 8.504580 2.369607 42 1 0 0.500686 10.889591 -0.871967 43 1 0 -1.373833 11.707981 0.599930 44 1 0 -0.910531 10.826667 5.195702 45 1 0 0.187949 9.910935 6.236566 46 1 0 -0.383964 6.452754 3.711927 47 1 0 -2.151497 6.493584 3.618070 48 1 0 -1.181160 7.376817 2.433267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829058 0.000000 3 F 8.625003 5.410432 0.000000 4 O 4.656841 4.216297 4.776673 0.000000 5 N 5.378767 3.434942 5.616180 3.003073 0.000000 6 N 6.179214 4.712079 5.779355 3.122543 1.348209 7 N 7.490930 4.551502 5.739480 4.791098 2.185591 8 N 2.551755 5.222772 7.406995 2.813236 4.511621 9 N 9.329698 12.578302 13.263015 9.037327 10.424323 10 C 7.348606 5.181653 5.817911 4.227506 2.074583 11 C 6.310957 3.328006 5.588893 4.112496 1.344604 12 C 3.966615 2.912362 5.886401 2.415820 1.439876 13 C 3.993753 2.859988 4.866710 1.402351 2.492778 14 C 2.842496 3.063289 5.791092 2.435926 3.824628 15 C 3.753266 3.991302 5.470962 2.900245 5.032948 16 C 1.733293 4.198890 7.108842 2.963858 4.295418 17 C 1.713126 6.227985 9.483276 5.008879 5.941118 18 C 2.539030 6.266511 8.776989 4.119175 5.452590 19 C 8.173691 11.466192 12.351985 8.007632 9.417467 20 C 3.976254 7.542337 9.512578 4.796847 6.225624 21 C 4.691147 8.609332 10.869259 6.120269 7.218673 22 C 6.062008 9.829999 11.688116 7.001303 8.158403 23 C 6.750510 10.111400 11.294024 6.798001 8.233736 24 C 6.282117 9.224434 9.995197 5.635823 7.378025 25 C 4.969768 7.914247 9.033662 4.504038 6.329423 26 C 5.198325 2.365994 3.613904 2.345141 2.879575 27 C 6.351733 3.615600 2.342618 2.632900 3.659288 28 C 7.499925 4.069113 1.341349 4.014318 4.607532 29 C 7.729726 3.612056 2.345131 4.923592 4.944963 30 C 6.817917 2.344418 3.600645 4.775942 4.393524 31 C 5.516374 1.357507 4.053282 3.665506 3.359997 32 H 8.261047 6.232190 6.229417 4.908823 3.112520 33 H 6.238662 2.677959 5.791923 4.642687 2.127133 34 H 4.172382 4.758486 5.715111 0.970468 3.405161 35 H 2.838189 2.351686 6.086711 3.346844 4.021722 36 H 2.445661 7.117564 10.556638 6.066772 6.843539 37 H 4.413759 8.606425 11.378487 6.623369 7.436013 38 H 6.758144 10.679550 12.733475 8.021950 9.000526 39 H 7.104836 9.676386 9.854824 5.813127 7.718969 40 H 4.908865 7.316198 8.025768 3.645041 5.825074 41 H 6.506691 4.498666 2.585754 2.238046 3.911988 42 H 8.753591 4.499093 2.583111 5.962552 5.904928 43 H 7.248943 2.555797 4.497688 5.740231 5.050119 44 H 3.702335 2.318733 6.393023 3.345339 2.052953 45 H 3.616359 3.891723 6.706950 2.579130 2.052930 46 H 4.228231 4.803666 5.417903 2.552694 5.201498 47 H 3.541183 4.577940 6.408560 3.896053 5.934569 48 H 4.646260 3.727234 4.683927 3.257777 5.184089 6 7 8 9 10 6 N 0.000000 7 N 2.260892 0.000000 8 N 4.822426 6.672091 0.000000 9 N 9.773425 11.989335 7.608860 0.000000 10 C 1.318526 1.356297 6.124558 10.821545 0.000000 11 C 2.202711 1.316014 5.755367 11.718527 2.080451 12 C 2.434902 3.585358 3.287483 9.919644 3.462243 13 C 3.212625 4.412422 2.960522 9.977628 4.228648 14 C 4.648255 5.820815 2.465670 10.013750 5.718325 15 C 5.700042 6.886224 3.136588 10.290178 6.731167 16 C 4.954243 6.458871 1.300605 8.866872 6.173872 17 C 6.426312 8.089205 2.300859 7.743876 7.684711 18 C 5.701516 7.599845 1.376120 6.844969 7.008460 19 C 8.845078 11.070742 6.467125 1.158867 9.948487 20 C 6.175045 8.263955 2.455389 5.378909 7.470346 21 C 7.143035 9.194664 3.725376 4.819616 8.395190 22 C 7.890839 10.021625 4.864661 3.500805 9.095948 23 C 7.788679 10.009674 5.071724 2.586678 8.964434 24 C 6.908415 9.160211 4.231004 3.503762 8.101083 25 C 6.047979 8.253983 2.852556 4.823023 7.313292 26 C 3.666687 4.168507 4.417997 11.335190 4.292094 27 C 4.046950 4.521999 5.181525 11.559979 4.496367 28 C 5.021865 4.951592 6.523581 12.887437 5.169335 29 C 5.617357 5.085146 7.186253 13.940736 5.637032 30 C 5.345949 4.762603 6.661579 13.763203 5.468622 31 C 4.422220 4.293341 5.338260 12.521781 4.818340 32 H 2.093362 2.143891 6.849364 10.830983 1.077111 33 H 3.225295 2.145101 6.092645 12.481349 3.138543 34 H 3.441188 5.353401 2.001064 8.161757 4.678470 35 H 5.075271 5.883975 3.315425 10.918080 6.020531 36 H 7.312414 8.950434 3.339673 7.700186 8.550478 37 H 7.507274 9.423780 4.067256 5.621164 8.739514 38 H 8.739320 10.821779 5.822279 3.478930 9.910377 39 H 7.118830 9.376387 4.866752 3.484936 8.245066 40 H 5.548991 7.730834 2.497088 5.636261 6.806302 41 H 3.979532 4.870710 4.937486 10.789144 4.540049 42 H 6.530793 5.772596 8.255028 14.950429 6.406839 43 H 6.101663 5.247174 7.413233 14.648393 6.134199 44 H 3.278208 3.907052 3.767495 10.646654 4.105195 45 H 2.596550 4.192451 2.685323 8.939495 3.798378 46 H 5.619708 7.053535 2.930187 9.537883 6.699500 47 H 6.658084 7.845083 3.443716 10.479563 7.723106 48 H 5.901774 6.797164 4.136751 11.234227 6.777464 11 12 13 14 15 11 C 0.000000 12 C 2.507492 0.000000 13 C 3.426939 1.547503 0.000000 14 C 4.698550 2.530397 1.561129 0.000000 15 C 5.861104 3.896546 2.548969 1.529006 0.000000 16 C 5.369033 2.891653 2.505608 1.499202 2.477743 17 C 7.061176 4.642929 4.775895 3.903957 4.685752 18 C 6.700543 4.260868 4.244026 3.657666 4.329550 19 C 10.726449 8.843504 8.896630 8.886679 9.195242 20 C 7.537190 5.240657 5.257458 4.914580 5.441766 21 C 8.495605 6.283384 6.501563 6.128396 6.734157 22 C 9.452812 7.360910 7.564885 7.319991 7.836863 23 C 9.557521 7.552628 7.597669 7.512105 7.872104 24 C 8.716501 6.711580 6.566864 6.564449 6.804931 25 C 7.673554 5.513274 5.313585 5.206450 5.503876 26 C 3.272106 2.526763 1.516911 2.515673 3.005901 27 C 3.979679 3.630198 2.524335 3.557450 3.574427 28 C 4.563796 4.767140 3.792832 4.698192 4.578841 29 C 4.595422 5.104092 4.332911 5.070867 5.084128 30 C 3.987305 4.385669 3.832032 4.403618 4.703268 31 C 3.276386 3.084968 2.547517 3.130450 3.707538 32 H 3.119893 4.447628 5.127864 6.640190 7.571822 33 H 1.077384 2.827669 3.677451 4.707319 5.882589 34 H 4.652850 2.617256 1.920181 2.505692 3.040648 35 H 4.650622 2.758516 2.158494 1.090113 2.155236 36 H 7.931849 5.585967 5.826697 4.937436 5.690535 37 H 8.646699 6.439013 6.792860 6.298264 7.021404 38 H 10.263879 8.222163 8.525282 8.251429 8.816784 39 H 9.039370 7.172842 6.907083 7.035375 7.137382 40 H 7.155902 5.029573 4.594397 4.575025 4.723023 41 H 4.471114 3.882941 2.718491 3.785194 3.665336 42 H 5.418765 6.151035 5.412202 6.114644 6.041178 43 H 4.457495 5.044655 4.676066 5.090823 5.453520 44 H 2.653066 1.086915 2.180419 2.667932 4.137288 45 H 3.279074 1.087603 2.157068 2.840149 4.205569 46 H 6.161892 4.167622 2.765959 2.155793 1.088097 47 H 6.755826 4.689156 3.499580 2.165697 1.088619 48 H 5.811346 4.236012 2.803071 2.164681 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.425410 0.000000 18 C 2.222774 1.367128 0.000000 19 C 7.717339 6.598691 5.686107 0.000000 20 C 3.586004 2.530525 1.466151 4.220047 0.000000 21 C 4.711679 3.019425 2.496237 3.709493 1.398137 22 C 5.962641 4.395018 3.763841 2.447143 2.416661 23 C 6.306148 5.195535 4.258302 1.427813 2.792236 24 C 5.521384 4.933843 3.752535 2.448201 2.416609 25 C 4.140994 3.756435 2.478202 3.711443 1.397559 26 C 3.835266 6.192552 5.728590 10.280595 6.745022 27 C 4.832324 7.195245 6.543432 10.566942 7.381754 28 C 6.074867 8.472252 7.887048 11.912207 8.757767 29 C 6.521071 8.908563 8.512574 12.927075 9.528911 30 C 5.824396 8.126204 7.909459 12.702178 9.051466 31 C 4.494980 6.773402 6.558165 11.442462 7.717279 32 H 7.039822 8.459045 7.685553 10.041064 7.979473 33 H 5.485204 7.208761 7.030510 11.452483 8.019827 34 H 2.503649 4.249300 3.238409 7.107533 3.831384 35 H 2.116673 4.255869 4.324773 9.777414 5.690272 36 H 3.480404 1.076056 2.205487 6.594696 2.930945 37 H 4.819553 2.726491 2.720137 4.572629 2.154179 38 H 6.849998 5.056392 4.635802 2.664716 3.396907 39 H 6.159561 5.870822 4.619177 2.667141 3.396641 40 H 3.755862 4.023294 2.673796 4.583905 2.142620 41 H 4.855595 7.116030 6.287209 9.838419 6.944580 42 H 7.578585 9.968316 9.584856 13.950863 10.597861 43 H 6.467107 8.670225 8.595816 13.570310 9.808509 44 H 3.050649 4.666845 4.602587 9.546738 5.747198 45 H 2.621847 3.920335 3.444846 7.860538 4.307031 46 H 2.745747 4.790409 4.148543 8.479545 5.022497 47 H 2.700177 4.528988 4.396959 9.376825 5.560219 48 H 3.427234 5.715116 5.378399 10.156575 6.479542 21 22 23 24 25 21 C 0.000000 22 C 1.381194 0.000000 23 C 2.404696 1.398172 0.000000 24 C 2.780673 2.419161 1.396987 0.000000 25 C 2.407824 2.781466 2.405197 1.382456 0.000000 26 C 8.010436 9.054308 9.017918 7.917491 6.705581 27 C 8.711331 9.629380 9.397468 8.181067 7.086257 28 C 10.088213 11.011384 10.762531 9.527847 8.452552 29 C 10.816224 11.836500 11.716788 10.542358 9.389636 30 C 10.267541 11.381435 11.422414 10.346404 9.112535 31 C 8.909740 10.042602 10.138069 9.111328 7.850441 32 H 8.859750 9.422975 9.178478 8.326513 7.691865 33 H 8.965821 10.018722 10.224588 9.407384 8.281642 34 H 5.161851 6.039016 5.864706 4.735539 3.559331 35 H 6.795792 8.059337 8.379486 7.516667 6.144860 36 H 2.916151 4.237658 5.263255 5.278198 4.283536 37 H 1.081002 2.127648 3.379902 3.861484 3.391662 38 H 2.141451 1.080256 2.149756 3.396617 3.861688 39 H 3.860971 3.396955 2.148863 1.080315 2.142152 40 H 3.384470 3.861224 3.385783 2.138434 1.079798 41 H 8.297450 9.103381 8.738240 7.465192 6.468031 42 H 11.891423 12.903190 12.758015 11.564118 10.430531 43 H 10.972628 12.136848 12.263519 11.238046 9.974276 44 H 6.687980 7.863542 8.214871 7.471967 6.225767 45 H 5.276125 6.330534 6.569933 5.821135 4.657015 46 H 6.378089 7.351712 7.219049 6.058802 4.838042 47 H 6.761592 7.902706 8.040233 7.066815 5.765407 48 H 7.788485 8.875644 8.857914 7.737285 6.466776 26 27 28 29 30 26 C 0.000000 27 C 1.390842 0.000000 28 C 2.398655 1.382612 0.000000 29 C 2.816027 2.424465 1.382412 0.000000 30 C 2.437074 2.783414 2.377692 1.387731 0.000000 31 C 1.389658 2.373258 2.711950 2.385199 1.380110 32 H 5.183490 5.182821 5.782351 6.348287 6.342697 33 H 3.340238 4.224859 4.646636 4.370499 3.508221 34 H 3.183017 3.590407 4.972396 5.854282 5.615973 35 H 2.705437 3.936473 4.874055 4.942963 4.030480 36 H 7.235958 8.264001 9.534043 9.935009 9.104284 37 H 8.304147 9.142864 10.501379 11.113231 10.441422 38 H 10.027460 10.649608 12.032209 12.824554 12.320929 39 H 8.147590 8.229612 9.529091 10.638427 10.582163 40 H 5.892505 6.152814 7.500165 8.492546 8.312009 41 H 2.140567 1.078112 2.142557 3.396468 3.861432 42 H 3.895370 3.394929 2.139103 1.079619 2.158967 43 H 3.399962 3.862728 3.372343 2.159775 1.079916 44 H 2.887012 4.182731 5.160535 5.220509 4.249730 45 H 3.444928 4.433607 5.670266 6.125476 5.453000 46 H 3.359198 3.616848 4.722813 5.487934 5.324369 47 H 3.998257 4.617605 5.529447 5.916083 5.449249 48 H 2.664535 3.043429 3.800998 4.218036 3.951755 31 32 33 34 35 31 C 0.000000 32 H 5.784923 0.000000 33 H 2.897887 4.150035 0.000000 34 H 4.418031 5.319483 5.200118 0.000000 35 H 2.795796 7.020207 4.412446 3.510863 0.000000 36 H 7.755261 9.303778 8.052670 5.284450 5.196721 37 H 9.066028 9.275551 9.017816 5.699262 6.814707 38 H 10.967944 10.217441 10.811807 7.063269 8.930245 39 H 9.418740 8.366761 9.793711 5.001716 8.048085 40 H 7.106892 7.203039 7.770241 2.753756 5.593367 41 H 3.357589 5.080153 4.917397 3.149792 4.415068 42 H 3.376613 7.039584 5.143384 6.903033 5.941012 43 H 2.128565 7.028476 3.755589 6.533559 4.520532 44 H 2.960269 5.149506 2.562770 3.526834 2.457740 45 H 4.132077 4.662043 3.720874 2.376762 3.251344 46 H 4.351173 7.430386 6.361104 2.581155 3.053565 47 H 4.501218 8.586115 6.690164 3.872755 2.513857 48 H 3.199968 7.619237 5.749625 3.675950 2.478454 36 37 38 39 40 36 H 0.000000 37 H 2.283557 0.000000 38 H 4.694997 2.453451 0.000000 39 H 6.291092 4.941749 4.287088 0.000000 40 H 4.752803 4.282704 4.941461 2.469768 0.000000 41 H 8.189366 8.841137 10.147736 7.409400 5.483273 42 H 10.990028 12.191734 13.895886 11.621839 9.514021 43 H 9.595147 11.060881 13.042046 11.528057 9.220037 44 H 5.530403 6.675689 8.659992 8.024444 5.823812 45 H 4.820562 5.442119 7.169042 6.361080 4.323321 46 H 5.807048 6.822092 8.376480 6.278603 3.953120 47 H 5.430833 6.960027 8.834576 7.472833 5.096740 48 H 6.718933 8.081147 9.867297 7.989592 5.618343 41 42 43 44 45 41 H 0.000000 42 H 4.275929 0.000000 43 H 4.940800 2.519933 0.000000 44 H 4.640669 6.229936 4.702391 0.000000 45 H 4.474392 7.182396 6.118840 1.768791 0.000000 46 H 3.382043 6.440513 6.187226 4.648653 4.319711 47 H 4.731611 6.820511 6.074855 4.775409 4.899777 48 H 3.324440 5.108107 4.707147 4.427838 4.770880 46 47 48 46 H 0.000000 47 H 1.770494 0.000000 48 H 1.767592 1.767883 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393428 0.0703517 0.0656439 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.7057576041 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.6659350488 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65150.chk" B after Tr= 0.000019 0.000012 -0.000016 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 3.88D-15 for 3563 3314. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 1270 227. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54787844 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 -0.000000284 0.000000512 -0.000000561 2 9 0.000000977 0.000001061 0.000000246 3 9 0.000000965 0.000000779 0.000000489 4 8 0.000000077 0.000000072 0.000000070 5 7 0.000000878 -0.000000350 0.000000804 6 7 0.000000416 -0.000000371 0.000000841 7 7 0.000001440 -0.000000144 0.000001371 8 7 -0.000000434 0.000000005 -0.000000521 9 7 -0.000002164 -0.000002285 -0.000000579 10 6 0.000000947 -0.000000491 0.000001115 11 6 0.000001241 0.000000133 0.000000989 12 6 0.000000526 0.000000277 0.000000377 13 6 0.000000356 0.000000124 0.000000087 14 6 0.000000051 0.000000671 -0.000000266 15 6 -0.000000073 0.000000823 -0.000000604 16 6 -0.000000137 0.000000331 -0.000000373 17 6 -0.000000847 0.000000040 -0.000000596 18 6 -0.000000716 -0.000000164 -0.000000616 19 6 -0.000001857 -0.000001849 -0.000000509 20 6 -0.000000993 -0.000000705 -0.000000440 21 6 -0.000001272 -0.000000937 -0.000000475 22 6 -0.000001551 -0.000001340 -0.000000589 23 6 -0.000001519 -0.000001590 -0.000000499 24 6 -0.000001287 -0.000001295 -0.000000366 25 6 -0.000001056 -0.000000802 -0.000000553 26 6 0.000000615 0.000000689 0.000000265 27 6 0.000000687 0.000000578 0.000000278 28 6 0.000001136 0.000000770 0.000000345 29 6 0.000001248 0.000001210 0.000000477 30 6 0.000001277 0.000001280 0.000000394 31 6 0.000001003 0.000000972 0.000000313 32 1 0.000000944 -0.000000829 0.000001388 33 1 0.000001205 0.000000413 0.000000896 34 1 -0.000000131 -0.000000156 -0.000000021 35 1 0.000000327 0.000000905 -0.000000269 36 1 -0.000000865 -0.000000009 -0.000000789 37 1 -0.000001182 -0.000000825 -0.000000617 38 1 -0.000001710 -0.000001525 -0.000000622 39 1 -0.000001391 -0.000001391 -0.000000450 40 1 -0.000000894 -0.000000650 -0.000000433 41 1 0.000000471 0.000000278 0.000000237 42 1 0.000001541 0.000001389 0.000000545 43 1 0.000001531 0.000001513 0.000000454 44 1 0.000000582 0.000000375 0.000000342 45 1 0.000000214 -0.000000158 0.000000305 46 1 -0.000000233 0.000000573 -0.000000564 47 1 -0.000000207 0.000001027 -0.000000831 48 1 0.000000145 0.000001067 -0.000000483 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002285 RMS 0.000000861 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000215 RMS 0.000000044 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= 3.37D-11 DEPred=-1.09D-11 R=-3.10D+00 Trust test=-3.10D+00 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 0 0 0 -1 Eigenvalues --- 0.00173 0.00196 0.00310 0.00371 0.00691 Eigenvalues --- 0.00860 0.01142 0.01376 0.01700 0.01776 Eigenvalues --- 0.01839 0.01878 0.01945 0.02113 0.02127 Eigenvalues --- 0.02183 0.02194 0.02222 0.02231 0.02237 Eigenvalues --- 0.02247 0.02257 0.02267 0.02281 0.02296 Eigenvalues --- 0.02310 0.02319 0.02320 0.02335 0.02404 Eigenvalues --- 0.02503 0.02589 0.02658 0.03770 0.04565 Eigenvalues --- 0.04861 0.05001 0.05392 0.05463 0.05590 Eigenvalues --- 0.05706 0.06019 0.06601 0.06758 0.07133 Eigenvalues --- 0.07617 0.08081 0.08322 0.09526 0.12798 Eigenvalues --- 0.15292 0.15551 0.15887 0.15922 0.15996 Eigenvalues --- 0.16001 0.16001 0.16003 0.16006 0.16021 Eigenvalues --- 0.16031 0.16130 0.16233 0.16700 0.17182 Eigenvalues --- 0.19021 0.19625 0.20968 0.22059 0.22245 Eigenvalues --- 0.22712 0.23006 0.23139 0.23777 0.24111 Eigenvalues --- 0.24488 0.24647 0.24897 0.25001 0.25008 Eigenvalues --- 0.25607 0.25786 0.26023 0.26425 0.27438 Eigenvalues --- 0.29720 0.29863 0.30634 0.30965 0.32535 Eigenvalues --- 0.33769 0.34294 0.34803 0.34988 0.35047 Eigenvalues --- 0.35136 0.35329 0.35526 0.35894 0.35955 Eigenvalues --- 0.35992 0.36022 0.36034 0.36084 0.36179 Eigenvalues --- 0.36504 0.36575 0.36637 0.37341 0.38356 Eigenvalues --- 0.39233 0.41306 0.41933 0.42929 0.43212 Eigenvalues --- 0.43499 0.44250 0.46140 0.46472 0.47200 Eigenvalues --- 0.47266 0.47540 0.48007 0.48353 0.48635 Eigenvalues --- 0.48856 0.50051 0.51082 0.52332 0.52822 Eigenvalues --- 0.53079 0.53695 0.54955 0.56202 0.60955 Eigenvalues --- 0.64658 0.68365 1.29424 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 214 213 212 211 210 209 208 207 206 205 RFO step: Lambda=-3.78023567D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72891032D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005852 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27545 0.00000 0.00000 -0.00000 -0.00000 3.27545 R2 3.23734 -0.00000 0.00000 -0.00000 -0.00000 3.23734 R3 2.56532 0.00000 0.00000 0.00000 0.00000 2.56532 R4 2.53478 -0.00000 0.00000 -0.00000 -0.00000 2.53478 R5 2.65006 -0.00000 0.00000 -0.00000 -0.00000 2.65006 R6 1.83392 0.00000 0.00000 0.00000 0.00000 1.83392 R7 2.54775 -0.00000 0.00000 -0.00000 -0.00000 2.54774 R8 2.54093 0.00000 0.00000 0.00000 0.00000 2.54093 R9 2.72097 -0.00000 0.00000 -0.00000 -0.00000 2.72097 R10 2.49165 0.00000 0.00000 0.00000 0.00000 2.49165 R11 2.56303 -0.00000 0.00000 -0.00000 -0.00000 2.56303 R12 2.48691 0.00000 0.00000 -0.00000 -0.00000 2.48691 R13 2.45779 -0.00000 0.00000 -0.00000 -0.00000 2.45779 R14 2.60049 0.00000 0.00000 0.00000 0.00000 2.60049 R15 2.18994 -0.00000 0.00000 0.00000 0.00000 2.18994 R16 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R17 2.03596 0.00000 0.00000 0.00000 0.00000 2.03596 R18 2.92436 0.00000 0.00000 0.00000 0.00000 2.92436 R19 2.05397 0.00000 0.00000 -0.00000 -0.00000 2.05397 R20 2.05527 0.00000 0.00000 -0.00000 -0.00000 2.05527 R21 2.95011 -0.00000 0.00000 -0.00000 -0.00000 2.95011 R22 2.86655 0.00000 0.00000 0.00000 0.00000 2.86655 R23 2.88940 0.00000 0.00000 0.00000 0.00000 2.88940 R24 2.83308 -0.00000 0.00000 0.00000 0.00000 2.83308 R25 2.06002 -0.00000 0.00000 0.00000 0.00000 2.06002 R26 2.05621 0.00000 0.00000 0.00000 0.00000 2.05621 R27 2.05719 -0.00000 0.00000 -0.00000 -0.00000 2.05719 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58350 0.00000 0.00000 0.00000 0.00000 2.58350 R30 2.03345 -0.00000 0.00000 -0.00000 -0.00000 2.03345 R31 2.77062 0.00000 0.00000 0.00000 0.00000 2.77062 R32 2.69818 -0.00000 0.00000 -0.00000 -0.00000 2.69817 R33 2.64210 0.00000 0.00000 0.00000 0.00000 2.64210 R34 2.64100 0.00000 0.00000 0.00000 0.00000 2.64100 R35 2.61008 -0.00000 0.00000 -0.00000 -0.00000 2.61008 R36 2.04280 -0.00000 0.00000 -0.00000 -0.00000 2.04280 R37 2.64216 0.00000 0.00000 0.00000 0.00000 2.64216 R38 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R39 2.63992 -0.00000 0.00000 -0.00000 -0.00000 2.63992 R40 2.61246 0.00000 0.00000 0.00000 0.00000 2.61246 R41 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R42 2.04052 0.00000 0.00000 -0.00000 -0.00000 2.04052 R43 2.62831 0.00000 0.00000 0.00000 0.00000 2.62831 R44 2.62607 -0.00000 0.00000 -0.00000 -0.00000 2.62607 R45 2.61276 0.00000 0.00000 -0.00000 -0.00000 2.61276 R46 2.03734 0.00000 0.00000 0.00000 0.00000 2.03734 R47 2.61238 0.00000 0.00000 0.00000 0.00000 2.61238 R48 2.62243 0.00000 0.00000 -0.00000 -0.00000 2.62243 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60803 0.00000 0.00000 0.00000 0.00000 2.60803 R51 2.04075 -0.00000 0.00000 -0.00000 -0.00000 2.04074 A1 1.56128 0.00000 0.00000 -0.00000 -0.00000 1.56128 A2 1.86094 0.00000 0.00000 -0.00000 -0.00000 1.86094 A3 1.91584 -0.00000 0.00000 -0.00000 -0.00000 1.91584 A4 2.12337 0.00000 0.00000 0.00000 0.00000 2.12337 A5 2.24138 0.00000 0.00000 0.00000 0.00000 2.24138 A6 1.78269 0.00000 0.00000 0.00000 0.00000 1.78269 A7 1.78443 -0.00000 0.00000 -0.00000 -0.00000 1.78443 A8 1.95915 -0.00000 0.00000 0.00000 0.00000 1.95915 A9 2.01394 0.00000 0.00000 -0.00000 -0.00000 2.01394 A10 2.12032 -0.00000 0.00000 0.00000 0.00000 2.12032 A11 2.14890 -0.00000 0.00000 -0.00000 -0.00000 2.14890 A12 1.92785 0.00000 0.00000 0.00000 0.00000 1.92785 A13 2.13772 -0.00000 0.00000 -0.00000 -0.00000 2.13772 A14 2.21756 0.00000 0.00000 0.00000 0.00000 2.21756 A15 1.97336 -0.00000 0.00000 -0.00000 -0.00000 1.97336 A16 1.88252 0.00000 0.00000 0.00000 0.00000 1.88252 A17 1.88178 0.00000 0.00000 0.00000 0.00000 1.88178 A18 1.92858 0.00000 0.00000 0.00000 0.00000 1.92858 A19 1.89594 0.00000 0.00000 0.00000 0.00000 1.89594 A20 1.90001 -0.00000 0.00000 -0.00000 -0.00000 1.90001 A21 1.91750 -0.00000 0.00000 0.00000 0.00000 1.91750 A22 1.92777 -0.00000 0.00000 0.00000 0.00000 1.92777 A23 1.86460 0.00000 0.00000 -0.00000 -0.00000 1.86460 A24 1.90196 0.00000 0.00000 0.00000 0.00000 1.90196 A25 1.93875 -0.00000 0.00000 -0.00000 -0.00000 1.93874 A26 1.91326 -0.00000 0.00000 0.00000 0.00000 1.91326 A27 1.93988 -0.00000 0.00000 0.00000 0.00000 1.93988 A28 1.91813 0.00000 0.00000 0.00000 0.00000 1.91813 A29 1.87935 0.00000 0.00000 -0.00000 -0.00000 1.87935 A30 1.91655 0.00000 0.00000 -0.00000 -0.00000 1.91655 A31 1.91307 -0.00000 0.00000 -0.00000 -0.00000 1.91307 A32 1.89601 -0.00000 0.00000 -0.00000 -0.00000 1.89601 A33 1.91589 -0.00000 0.00000 -0.00000 -0.00000 1.91589 A34 1.92905 0.00000 0.00000 0.00000 0.00000 1.92905 A35 1.92775 -0.00000 0.00000 -0.00000 -0.00000 1.92775 A36 1.89987 0.00000 0.00000 0.00000 0.00000 1.89987 A37 1.89542 0.00000 0.00000 0.00000 0.00000 1.89543 A38 1.89522 -0.00000 0.00000 -0.00000 -0.00000 1.89522 A39 1.98525 0.00000 0.00000 -0.00000 -0.00000 1.98525 A40 2.14614 -0.00000 0.00000 -0.00000 -0.00000 2.14614 A41 2.15178 0.00000 0.00000 0.00000 0.00000 2.15178 A42 1.92914 -0.00000 0.00000 0.00000 0.00000 1.92914 A43 2.10859 -0.00000 0.00000 -0.00000 -0.00000 2.10859 A44 2.24521 0.00000 0.00000 0.00000 0.00000 2.24521 A45 1.98991 -0.00000 0.00000 -0.00000 -0.00000 1.98990 A46 2.08527 -0.00000 0.00000 -0.00000 -0.00000 2.08527 A47 2.20796 0.00000 0.00000 0.00000 0.00000 2.20796 A48 2.11620 0.00000 0.00000 0.00000 0.00000 2.11620 A49 2.09149 -0.00000 0.00000 0.00000 0.00000 2.09149 A50 2.07549 -0.00000 0.00000 -0.00000 -0.00000 2.07549 A51 2.10840 0.00000 0.00000 0.00000 0.00000 2.10841 A52 2.09659 0.00000 0.00000 0.00000 0.00000 2.09659 A53 2.07806 -0.00000 0.00000 -0.00000 -0.00000 2.07805 A54 2.09106 0.00000 0.00000 0.00000 0.00000 2.09106 A55 2.10181 -0.00000 0.00000 -0.00000 -0.00000 2.10181 A56 2.09028 -0.00000 0.00000 -0.00000 -0.00000 2.09028 A57 2.09400 -0.00000 0.00000 -0.00000 -0.00000 2.09400 A58 2.09695 0.00000 0.00000 0.00000 0.00000 2.09695 A59 2.09223 0.00000 0.00000 -0.00000 -0.00000 2.09222 A60 2.09169 -0.00000 0.00000 0.00000 0.00000 2.09169 A61 2.09049 0.00000 0.00000 0.00000 0.00000 2.09049 A62 2.10100 -0.00000 0.00000 -0.00000 -0.00000 2.10100 A63 2.10747 -0.00000 0.00000 0.00000 0.00000 2.10747 A64 2.08015 0.00000 0.00000 0.00000 0.00000 2.08015 A65 2.09555 -0.00000 0.00000 -0.00000 -0.00000 2.09555 A66 2.10181 -0.00000 0.00000 -0.00000 -0.00000 2.10180 A67 2.13590 0.00000 0.00000 0.00000 0.00000 2.13590 A68 2.04547 -0.00000 0.00000 -0.00000 -0.00000 2.04547 A69 2.08975 0.00000 0.00000 0.00000 0.00000 2.08975 A70 2.08893 -0.00000 0.00000 -0.00000 -0.00000 2.08893 A71 2.10449 -0.00000 0.00000 -0.00000 -0.00000 2.10449 A72 2.07042 0.00000 0.00000 0.00000 0.00000 2.07042 A73 2.07429 0.00000 0.00000 0.00000 0.00000 2.07429 A74 2.13847 -0.00000 0.00000 -0.00000 -0.00000 2.13847 A75 2.06400 0.00000 0.00000 0.00000 0.00000 2.06400 A76 2.09697 -0.00000 0.00000 -0.00000 -0.00000 2.09697 A77 2.12219 -0.00000 0.00000 -0.00000 -0.00000 2.12219 A78 2.07743 0.00000 0.00000 -0.00000 -0.00000 2.07743 A79 2.12314 -0.00000 0.00000 -0.00000 -0.00000 2.12314 A80 2.08261 0.00000 0.00000 0.00000 0.00000 2.08261 A81 2.07537 0.00000 0.00000 0.00000 0.00000 2.07537 A82 2.05636 -0.00000 0.00000 -0.00000 -0.00000 2.05636 A83 2.15123 -0.00000 0.00000 0.00000 0.00000 2.15123 A84 3.14006 0.00000 0.00000 0.00000 0.00000 3.14006 A85 3.14321 0.00000 0.00000 0.00000 0.00000 3.14322 D1 -0.00011 -0.00000 0.00000 -0.00000 -0.00000 -0.00011 D2 3.13486 -0.00000 0.00000 -0.00001 -0.00001 3.13485 D3 0.00582 0.00000 0.00000 0.00000 0.00000 0.00582 D4 -3.11403 0.00000 0.00000 -0.00001 -0.00001 -3.11403 D5 1.19293 0.00000 0.00000 -0.00001 -0.00001 1.19292 D6 -0.90578 -0.00000 0.00000 -0.00001 -0.00001 -0.90579 D7 -2.98556 -0.00000 0.00000 -0.00001 -0.00001 -2.98557 D8 0.00637 -0.00000 0.00000 -0.00000 -0.00000 0.00637 D9 3.07665 -0.00000 0.00000 0.00000 0.00000 3.07666 D10 -0.00848 0.00000 0.00000 0.00000 0.00000 -0.00848 D11 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0.00000 0.00000 0.00000 -0.00302 D121 3.11986 0.00000 0.00000 0.00000 0.00000 3.11986 D122 0.00151 0.00000 0.00000 0.00000 0.00000 0.00151 D123 -0.01739 0.00000 0.00000 0.00000 0.00000 -0.01739 D124 -3.13574 -0.00000 0.00000 -0.00000 -0.00000 -3.13574 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000370 0.000006 NO RMS Displacement 0.000059 0.000004 NO Predicted change in Energy=-2.984739D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901159 8.086271 6.690732 2 9 0 -1.728363 11.014392 3.034133 3 9 0 2.309220 9.219928 -0.088462 4 8 0 1.183018 8.321552 4.465787 5 7 0 1.082117 11.276526 4.991510 6 7 0 2.353313 11.065650 5.388065 7 7 0 2.189134 12.999825 4.228907 8 7 0 -0.473194 7.322546 6.508633 9 7 0 3.562770 4.013021 12.045130 10 6 0 2.973066 12.125769 4.907892 11 6 0 1.006485 12.426890 4.299480 12 6 0 0.044195 10.308587 5.234527 13 6 0 0.064047 9.132850 4.228537 14 6 0 -1.251574 8.307424 4.386447 15 6 0 -1.243553 7.077589 3.477986 16 6 0 -1.419513 7.883125 5.814513 17 6 0 -2.169798 7.365883 8.062210 18 6 0 -0.873574 7.026027 7.791395 19 6 0 2.812871 4.525995 11.325769 20 6 0 0.072003 6.389153 8.713282 21 6 0 -0.186755 6.321708 10.085609 22 6 0 0.705702 5.710449 10.944433 23 6 0 1.886745 5.156838 10.440909 24 6 0 2.159087 5.225067 9.072426 25 6 0 1.257304 5.835986 8.221104 26 6 0 0.181198 9.636754 2.802572 27 6 0 1.215622 9.197564 1.983108 28 6 0 1.303574 9.659250 0.682829 29 6 0 0.394436 10.553034 0.148336 30 6 0 -0.638783 11.002667 0.958326 31 6 0 -0.723224 10.538860 2.255422 32 1 0 4.028641 12.277090 5.059653 33 1 0 0.081401 12.794391 3.887267 34 1 0 1.035044 7.887695 5.321170 35 1 0 -2.084298 8.956786 4.115802 36 1 0 -2.728258 7.215756 8.969669 37 1 0 -1.085770 6.764761 10.490631 38 1 0 0.501009 5.664351 12.004117 39 1 0 3.072650 4.797771 8.685258 40 1 0 1.460767 5.884276 7.161749 41 1 0 1.945477 8.504553 2.369597 42 1 0 0.500676 10.889582 -0.871970 43 1 0 -1.373823 11.707998 0.599937 44 1 0 -0.910509 10.826679 5.195705 45 1 0 0.187963 9.910932 6.236565 46 1 0 -0.383999 6.452767 3.711908 47 1 0 -2.151533 6.493606 3.618083 48 1 0 -1.181213 7.376840 2.433268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829085 0.000000 3 F 8.625004 5.410433 0.000000 4 O 4.656849 4.216297 4.776672 0.000000 5 N 5.378808 3.434943 5.616181 3.003071 0.000000 6 N 6.179249 4.712080 5.779359 3.122541 1.348208 7 N 7.490973 4.551506 5.739487 4.791098 2.185591 8 N 2.551755 5.222770 7.406993 2.813231 4.511609 9 N 9.329702 12.578289 13.263006 9.037317 10.424285 10 C 7.348645 5.181656 5.817918 4.227505 2.074583 11 C 6.311002 3.328009 5.588896 4.112496 1.344605 12 C 3.966653 2.912362 5.886402 2.415821 1.439876 13 C 3.993768 2.859989 4.866710 1.402351 2.492777 14 C 2.842494 3.063291 5.791090 2.435926 3.824628 15 C 3.753243 3.991298 5.470956 2.900249 5.032948 16 C 1.733293 4.198896 7.108840 2.963857 4.295423 17 C 1.713126 6.228004 9.483277 5.008886 5.941151 18 C 2.539031 6.266518 8.776988 4.119178 5.452598 19 C 8.173694 11.466182 12.351977 8.007623 9.417432 20 C 3.976256 7.542339 9.512577 4.796846 6.225619 21 C 4.691148 8.609364 10.869282 6.120299 7.218733 22 C 6.062009 9.830022 11.688135 7.001325 8.158443 23 C 6.750514 10.111393 11.294018 6.797994 8.233709 24 C 6.282121 9.224399 9.995165 5.635783 7.377934 25 C 4.969772 7.914212 9.033630 4.503994 6.329332 26 C 5.198337 2.365994 3.613904 2.345140 2.879576 27 C 6.351739 3.615600 2.342618 2.632899 3.659288 28 C 7.499930 4.069114 1.341349 4.014317 4.607533 29 C 7.729735 3.612056 2.345132 4.923592 4.944964 30 C 6.817931 2.344418 3.600646 4.775942 4.393525 31 C 5.516391 1.357507 4.053282 3.665505 3.359998 32 H 8.261085 6.232193 6.229425 4.908821 3.112520 33 H 6.238708 2.677962 5.791924 4.642686 2.127133 34 H 4.172388 4.758486 5.715111 0.970468 3.405153 35 H 2.838190 2.351689 6.086713 3.346844 4.021721 36 H 2.445658 7.117584 10.556639 6.066780 6.843578 37 H 4.413759 8.606489 11.378533 6.623424 7.436134 38 H 6.758144 10.679590 12.733508 8.021987 9.000603 39 H 7.104841 9.676328 9.854768 5.813061 7.718826 40 H 4.908873 7.316136 8.025709 3.644951 5.824918 41 H 6.506693 4.498666 2.585754 2.238045 3.911988 42 H 8.753599 4.499093 2.583111 5.962552 5.904929 43 H 7.248961 2.555797 4.497688 5.740231 5.050121 44 H 3.702382 2.318731 6.393022 3.345340 2.052953 45 H 3.616397 3.891722 6.706951 2.579132 2.052930 46 H 4.228217 4.803657 5.417880 2.552691 5.201493 47 H 3.541143 4.577944 6.408558 3.896052 5.934569 48 H 4.646236 3.727223 4.683932 3.257792 5.184092 6 7 8 9 10 6 N 0.000000 7 N 2.260892 0.000000 8 N 4.822411 6.672079 0.000000 9 N 9.773376 11.989281 7.608861 0.000000 10 C 1.318526 1.356297 6.124543 10.821488 0.000000 11 C 2.202711 1.316014 5.755357 11.718484 2.080451 12 C 2.434902 3.585358 3.287474 9.919619 3.462243 13 C 3.212625 4.412424 2.960517 9.977616 4.228650 14 C 4.648254 5.820817 2.465672 10.013753 5.718325 15 C 5.700042 6.886225 3.136603 10.290203 6.731168 16 C 4.954245 6.458877 1.300604 8.866873 6.173875 17 C 6.426341 8.089240 2.300858 7.743880 7.684743 18 C 5.701522 7.599852 1.376120 6.844971 7.008466 19 C 8.845033 11.070695 6.467126 1.158867 9.948435 20 C 6.175036 8.263948 2.455389 5.378911 7.470336 21 C 7.143098 9.194729 3.725384 4.819616 8.395257 22 C 7.890883 10.021669 4.864666 3.500805 9.095993 23 C 7.788644 10.009638 5.071725 2.586678 8.964394 24 C 6.908303 9.160100 4.230999 3.503762 8.100963 25 C 6.047870 8.253880 2.852549 4.823023 7.313179 26 C 3.666689 4.168511 4.417994 11.335179 4.292097 27 C 4.046952 4.522005 5.181522 11.559969 4.496372 28 C 5.021869 4.951599 6.523579 12.887427 5.169341 29 C 5.617360 5.085153 7.186251 13.940725 5.637038 30 C 5.345951 4.762610 6.661578 13.763191 5.468627 31 C 4.422222 4.293346 5.338258 12.521769 4.818344 32 H 2.093362 2.143891 6.849348 10.830917 1.077111 33 H 3.225294 2.145101 6.092637 12.481311 3.138543 34 H 3.441179 5.353395 2.001060 8.161749 4.678462 35 H 5.075269 5.883976 3.315424 10.918078 6.020531 36 H 7.312451 8.950476 3.339673 7.700196 8.550517 37 H 7.507405 9.423917 4.067270 5.621162 8.739653 38 H 8.739405 10.821868 5.822287 3.478930 9.910468 39 H 7.118654 9.376212 4.866744 3.484938 8.244875 40 H 5.548804 7.730660 2.497074 5.636260 6.806111 41 H 3.979535 4.870715 4.937482 10.789136 4.540054 42 H 6.530797 5.772604 8.255027 14.950418 6.406846 43 H 6.101666 5.247181 7.413232 14.648381 6.134204 44 H 3.278208 3.907051 3.767489 10.646633 4.105195 45 H 2.596550 4.192450 2.685311 8.939469 3.798378 46 H 5.619704 7.053529 2.930211 9.537921 6.699494 47 H 6.658083 7.845086 3.443725 10.479585 7.723107 48 H 5.901782 6.797170 4.136767 11.234258 6.777472 11 12 13 14 15 11 C 0.000000 12 C 2.507493 0.000000 13 C 3.426940 1.547504 0.000000 14 C 4.698552 2.530397 1.561129 0.000000 15 C 5.861104 3.896547 2.548969 1.529006 0.000000 16 C 5.369040 2.891659 2.505610 1.499202 2.477742 17 C 7.061211 4.642959 4.775906 3.903956 4.685740 18 C 6.700553 4.260877 4.244030 3.657668 4.329555 19 C 10.726411 8.843482 8.896619 8.886682 9.195266 20 C 7.537185 5.240656 5.257458 4.914582 5.441778 21 C 8.495667 6.283434 6.501593 6.128406 6.734157 22 C 9.452854 7.360944 7.564906 7.320000 7.836868 23 C 9.557492 7.552611 7.597661 7.512108 7.872125 24 C 8.716407 6.711514 6.566827 6.564445 6.804966 25 C 7.673464 5.513206 5.313545 5.206445 5.503911 26 C 3.272108 2.526763 1.516911 2.515673 3.005898 27 C 3.979681 3.630198 2.524335 3.557449 3.574422 28 C 4.563799 4.767141 3.792832 4.698191 4.578835 29 C 4.595426 5.104092 4.332911 5.070867 5.084121 30 C 3.987308 4.385669 3.832032 4.403619 4.703262 31 C 3.276389 3.084967 2.547518 3.130451 3.707533 32 H 3.119892 4.447628 5.127865 6.640190 7.571824 33 H 1.077384 2.827669 3.677452 4.707321 5.882588 34 H 4.652844 2.617252 1.920180 2.505694 3.040658 35 H 4.650623 2.758513 2.158494 1.090114 2.155236 36 H 7.931890 5.585999 5.826709 4.937435 5.690520 37 H 8.646825 6.439112 6.792919 6.298284 7.021393 38 H 10.263959 8.222224 8.525318 8.251442 8.816782 39 H 9.039222 7.172739 6.907022 7.035365 7.137427 40 H 7.155749 5.029452 4.594320 4.575013 4.723076 41 H 4.471116 3.882941 2.718491 3.785192 3.665333 42 H 5.418769 6.151035 5.412202 6.114643 6.041171 43 H 4.457499 5.044655 4.676067 5.090825 5.453514 44 H 2.653066 1.086915 2.180420 2.667933 4.137288 45 H 3.279073 1.087603 2.157068 2.840148 4.205571 46 H 6.161885 4.167621 2.765953 2.155793 1.088097 47 H 6.755830 4.689157 3.499580 2.165697 1.088619 48 H 5.811349 4.236014 2.803076 2.164681 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.425409 0.000000 18 C 2.222775 1.367128 0.000000 19 C 7.717340 6.598695 5.686109 0.000000 20 C 3.586005 2.530527 1.466151 4.220048 0.000000 21 C 4.711686 3.019422 2.496238 3.709493 1.398137 22 C 5.962646 4.395017 3.763842 2.447143 2.416661 23 C 6.306150 5.195540 4.258304 1.427813 2.792237 24 C 5.521381 4.933851 3.752537 2.448201 2.416610 25 C 4.140991 3.756443 2.478203 3.711443 1.397559 26 C 3.835267 6.192562 5.728594 10.280586 6.745021 27 C 4.832323 7.195249 6.543433 10.566933 7.381753 28 C 6.074867 8.472256 7.887050 11.912198 8.757767 29 C 6.521072 8.908570 8.512577 12.927066 9.528911 30 C 5.824400 8.126215 7.909464 12.702168 9.051467 31 C 4.494983 6.773415 6.558170 11.442452 7.717279 32 H 7.039824 8.459075 7.685557 10.041005 7.979461 33 H 5.485212 7.208796 7.030520 11.452450 8.019823 34 H 2.503648 4.249306 3.238411 7.107525 3.831383 35 H 2.116673 4.255868 4.324773 9.777412 5.690271 36 H 3.480403 1.076056 2.205488 6.594705 2.930950 37 H 4.819565 2.726481 2.720141 4.572628 2.154180 38 H 6.850005 5.056388 4.635803 2.664716 3.396908 39 H 6.159555 5.870831 4.619178 2.667142 3.396641 40 H 3.755855 4.023306 2.673798 4.583905 2.142620 41 H 4.855592 7.116031 6.287208 9.838411 6.944578 42 H 7.578586 9.968323 9.584859 13.950854 10.597861 43 H 6.467112 8.670239 8.595822 13.570300 9.808510 44 H 3.050659 4.666880 4.602599 9.546720 5.747200 45 H 2.621852 3.920368 3.444856 7.860514 4.307028 46 H 2.745753 4.790406 4.148557 8.479582 5.022521 47 H 2.700170 4.528959 4.396952 9.376846 5.560223 48 H 3.427233 5.715104 5.378405 10.156604 6.479556 21 22 23 24 25 21 C 0.000000 22 C 1.381194 0.000000 23 C 2.404696 1.398172 0.000000 24 C 2.780672 2.419160 1.396986 0.000000 25 C 2.407823 2.781465 2.405197 1.382456 0.000000 26 C 8.010465 9.054329 9.017911 7.917455 6.705544 27 C 8.711357 9.629400 9.397461 8.181033 7.086222 28 C 10.088238 11.011404 10.762525 9.527814 8.452519 29 C 10.816251 11.836521 11.716781 10.542324 9.389604 30 C 10.267570 11.381456 11.422407 10.346370 9.112501 31 C 8.909770 10.042624 10.138062 9.111293 7.850406 32 H 8.859818 9.423022 9.178433 8.326381 7.691743 33 H 8.965878 10.018761 10.224563 9.407301 8.281563 34 H 5.161878 6.039036 5.864700 4.735503 3.559287 35 H 6.795800 8.059343 8.379485 7.516659 6.144851 36 H 2.916142 4.237656 5.263264 5.278214 4.283552 37 H 1.081002 2.127646 3.379901 3.861484 3.391662 38 H 2.141450 1.080256 2.149756 3.396616 3.861687 39 H 3.860971 3.396955 2.148863 1.080315 2.142152 40 H 3.384470 3.861223 3.385782 2.138433 1.079797 41 H 8.297474 9.103400 8.738234 7.465158 6.467996 42 H 11.891450 12.903211 12.758008 11.564086 10.430499 43 H 10.972658 12.136870 12.263512 11.238012 9.974243 44 H 6.688030 7.863576 8.214858 7.471910 6.225710 45 H 5.276180 6.330571 6.569914 5.821063 4.656938 46 H 6.378099 7.351728 7.219083 6.058852 4.838092 47 H 6.761568 7.902692 8.040249 7.066859 5.765452 48 H 7.788490 8.875655 8.857940 7.737323 6.466811 26 27 28 29 30 26 C 0.000000 27 C 1.390843 0.000000 28 C 2.398656 1.382612 0.000000 29 C 2.816027 2.424465 1.382412 0.000000 30 C 2.437074 2.783414 2.377692 1.387731 0.000000 31 C 1.389658 2.373258 2.711950 2.385199 1.380110 32 H 5.183494 5.182826 5.782358 6.348295 6.342703 33 H 3.340239 4.224860 4.646638 4.370501 3.508224 34 H 3.183016 3.590407 4.972397 5.854282 5.615973 35 H 2.705439 3.936474 4.874058 4.942966 4.030484 36 H 7.235968 8.264005 9.534047 9.935016 9.104296 37 H 8.304204 9.142915 10.501430 11.113284 10.441479 38 H 10.027496 10.649643 12.032244 12.824590 12.320967 39 H 8.147530 8.229554 9.529034 10.638370 10.582105 40 H 5.892436 6.152747 7.500103 8.492485 8.311948 41 H 2.140567 1.078112 2.142557 3.396468 3.861432 42 H 3.895370 3.394929 2.139103 1.079619 2.158967 43 H 3.399962 3.862727 3.372343 2.159775 1.079916 44 H 2.887010 4.182730 5.160534 5.220507 4.249728 45 H 3.444928 4.433608 5.670267 6.125476 5.452999 46 H 3.359183 3.616829 4.722791 5.487913 5.324352 47 H 3.998258 4.617604 5.529447 5.916084 5.449252 48 H 2.664537 3.043435 3.801000 4.218031 3.951747 31 32 33 34 35 31 C 0.000000 32 H 5.784927 0.000000 33 H 2.897889 4.150035 0.000000 34 H 4.418031 5.319474 5.200113 0.000000 35 H 2.795799 7.020206 4.412448 3.510863 0.000000 36 H 7.755275 9.303817 8.052711 5.284457 5.196719 37 H 9.066087 9.275694 9.017935 5.699312 6.814725 38 H 10.967982 10.217538 10.811882 7.063302 8.930255 39 H 9.418681 8.366550 9.793580 5.001656 8.048071 40 H 7.106828 7.202836 7.770107 2.753662 5.593352 41 H 3.357589 5.080159 4.917398 3.149792 4.415068 42 H 3.376613 7.039592 5.143386 6.903033 5.941015 43 H 2.128566 7.028481 3.755592 6.533559 4.520536 44 H 2.960267 5.149505 2.562769 3.526832 2.457737 45 H 4.132077 4.662042 3.720872 2.376759 3.251338 46 H 4.351159 7.430380 6.361096 2.581167 3.053565 47 H 4.501221 8.586115 6.690168 3.872759 2.513861 48 H 3.199961 7.619247 5.749623 3.675969 2.478449 36 37 38 39 40 36 H 0.000000 37 H 2.283527 0.000000 38 H 4.694987 2.453448 0.000000 39 H 6.291112 4.941749 4.287088 0.000000 40 H 4.752825 4.282705 4.941461 2.469766 0.000000 41 H 8.189368 8.841184 10.147769 7.409341 5.483203 42 H 10.990035 12.191787 13.895922 11.621782 9.513963 43 H 9.595162 11.060940 13.042085 11.528000 9.219978 44 H 5.530441 6.675788 8.660051 8.024355 5.823712 45 H 4.820599 5.442230 7.169107 6.360970 4.323187 46 H 5.807043 6.822090 8.376489 6.278666 3.953194 47 H 5.430800 6.959979 8.834547 7.472899 5.096819 48 H 6.718916 8.081142 9.867302 7.989639 5.618393 41 42 43 44 45 41 H 0.000000 42 H 4.275929 0.000000 43 H 4.940800 2.519933 0.000000 44 H 4.640669 6.229934 4.702389 0.000000 45 H 4.474394 7.182397 6.118840 1.768791 0.000000 46 H 3.382023 6.440491 6.187210 4.648653 4.319715 47 H 4.731608 6.820513 6.074859 4.775411 4.899776 48 H 3.324452 5.108102 4.707135 4.427835 4.770884 46 47 48 46 H 0.000000 47 H 1.770494 0.000000 48 H 1.767593 1.767883 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393420 0.0703520 0.0656438 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.7055338347 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.6657112885 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65150.chk" B after Tr= -0.000030 -0.000020 0.000027 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= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 1270 227. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 3.66D-15 for 1367 31. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54787844 A.U. after 5 cycles NFock= 5 Conv=0.30D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000318 0.000000519 -0.000000569 2 9 0.000000997 0.000001051 0.000000246 3 9 0.000001062 0.000000742 0.000000412 4 8 0.000000136 -0.000000051 0.000000122 5 7 0.000000689 0.000000135 0.000000732 6 7 0.000000789 -0.000000565 0.000000831 7 7 0.000001328 -0.000000244 0.000001206 8 7 -0.000000521 -0.000000024 -0.000000367 9 7 -0.000002127 -0.000002195 -0.000000553 10 6 0.000000957 -0.000000500 0.000001320 11 6 0.000000975 -0.000000012 0.000001025 12 6 0.000000465 -0.000000027 0.000000326 13 6 0.000000295 0.000000577 0.000000097 14 6 0.000000159 0.000000571 -0.000000327 15 6 -0.000000030 0.000000885 -0.000000482 16 6 -0.000000153 0.000000311 -0.000000380 17 6 -0.000000641 0.000000061 -0.000000652 18 6 -0.000000735 -0.000000262 -0.000000537 19 6 -0.000001762 -0.000002166 -0.000000429 20 6 -0.000001026 -0.000000663 -0.000000487 21 6 -0.000001233 -0.000000892 -0.000000644 22 6 -0.000001514 -0.000001303 -0.000000599 23 6 -0.000001678 -0.000001380 -0.000000520 24 6 -0.000001407 -0.000001236 -0.000000563 25 6 -0.000001100 -0.000000890 -0.000000461 26 6 0.000000732 0.000000576 0.000000210 27 6 0.000000727 0.000000531 0.000000287 28 6 0.000000849 0.000000908 0.000000468 29 6 0.000001372 0.000001162 0.000000434 30 6 0.000001313 0.000001225 0.000000429 31 6 0.000000908 0.000001026 0.000000281 32 1 0.000001019 -0.000000814 0.000001414 33 1 0.000001327 0.000000459 0.000000916 34 1 -0.000000145 -0.000000120 -0.000000072 35 1 0.000000283 0.000000902 -0.000000266 36 1 -0.000000825 -0.000000066 -0.000000721 37 1 -0.000001207 -0.000000746 -0.000000617 38 1 -0.000001678 -0.000001518 -0.000000608 39 1 -0.000001397 -0.000001418 -0.000000410 40 1 -0.000000923 -0.000000661 -0.000000432 41 1 0.000000455 0.000000320 0.000000241 42 1 0.000001539 0.000001382 0.000000574 43 1 0.000001507 0.000001523 0.000000469 44 1 0.000000606 0.000000372 0.000000313 45 1 0.000000244 -0.000000126 0.000000280 46 1 -0.000000270 0.000000569 -0.000000592 47 1 -0.000000249 0.000001025 -0.000000838 48 1 0.000000208 0.000001045 -0.000000504 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002195 RMS 0.000000861 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 0.000000033 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= -7.05D-11 DEPred=-2.98D-11 R= 2.36D+00 Trust test= 2.36D+00 RLast= 1.70D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 0 0 0 Eigenvalues --- 0.00173 0.00196 0.00310 0.00371 0.00691 Eigenvalues --- 0.00860 0.01142 0.01376 0.01700 0.01776 Eigenvalues --- 0.01839 0.01878 0.01945 0.02113 0.02127 Eigenvalues --- 0.02183 0.02194 0.02222 0.02231 0.02237 Eigenvalues --- 0.02247 0.02257 0.02267 0.02281 0.02296 Eigenvalues --- 0.02310 0.02319 0.02320 0.02335 0.02404 Eigenvalues --- 0.02503 0.02589 0.02658 0.03770 0.04565 Eigenvalues --- 0.04861 0.05001 0.05392 0.05463 0.05590 Eigenvalues --- 0.05706 0.06019 0.06601 0.06758 0.07133 Eigenvalues --- 0.07617 0.08081 0.08322 0.09526 0.12798 Eigenvalues --- 0.15292 0.15551 0.15887 0.15922 0.15996 Eigenvalues --- 0.16001 0.16001 0.16003 0.16006 0.16021 Eigenvalues --- 0.16031 0.16130 0.16233 0.16700 0.17182 Eigenvalues --- 0.19021 0.19625 0.20968 0.22059 0.22245 Eigenvalues --- 0.22712 0.23006 0.23139 0.23777 0.24111 Eigenvalues --- 0.24488 0.24647 0.24897 0.25001 0.25008 Eigenvalues --- 0.25607 0.25786 0.26023 0.26425 0.27438 Eigenvalues --- 0.29720 0.29863 0.30634 0.30965 0.32535 Eigenvalues --- 0.33769 0.34294 0.34803 0.34988 0.35047 Eigenvalues --- 0.35136 0.35329 0.35526 0.35894 0.35955 Eigenvalues --- 0.35992 0.36022 0.36034 0.36084 0.36179 Eigenvalues --- 0.36504 0.36575 0.36637 0.37341 0.38356 Eigenvalues --- 0.39233 0.41306 0.41933 0.42929 0.43212 Eigenvalues --- 0.43499 0.44250 0.46140 0.46472 0.47200 Eigenvalues --- 0.47266 0.47540 0.48007 0.48353 0.48635 Eigenvalues --- 0.48856 0.50051 0.51082 0.52332 0.52822 Eigenvalues --- 0.53079 0.53695 0.54955 0.56202 0.60955 Eigenvalues --- 0.64658 0.68365 1.29424 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 215 214 213 212 211 210 209 208 207 206 RFO step: Lambda=-2.05605305D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72891029D-03 Quartic linear search produced a step of -0.09460. Iteration 1 RMS(Cart)= 0.00000574 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27545 0.00000 0.00000 0.00000 0.00000 3.27545 R2 3.23734 0.00000 0.00000 0.00000 0.00000 3.23734 R3 2.56532 -0.00000 -0.00000 -0.00000 -0.00000 2.56532 R4 2.53478 0.00000 0.00000 0.00000 0.00000 2.53478 R5 2.65006 0.00000 0.00000 0.00000 0.00000 2.65006 R6 1.83392 -0.00000 -0.00000 -0.00000 -0.00000 1.83392 R7 2.54774 0.00000 0.00000 0.00000 0.00000 2.54774 R8 2.54093 -0.00000 -0.00000 -0.00000 -0.00000 2.54093 R9 2.72097 0.00000 0.00000 0.00000 0.00000 2.72097 R10 2.49165 -0.00000 -0.00000 -0.00000 -0.00000 2.49165 R11 2.56303 0.00000 0.00000 -0.00000 0.00000 2.56303 R12 2.48691 0.00000 0.00000 0.00000 0.00000 2.48691 R13 2.45779 -0.00000 0.00000 -0.00000 -0.00000 2.45779 R14 2.60049 -0.00000 -0.00000 -0.00000 -0.00000 2.60049 R15 2.18994 -0.00000 -0.00000 -0.00000 -0.00000 2.18994 R16 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R17 2.03596 -0.00000 -0.00000 -0.00000 -0.00000 2.03596 R18 2.92436 -0.00000 -0.00000 -0.00000 -0.00000 2.92436 R19 2.05397 0.00000 0.00000 0.00000 0.00000 2.05397 R20 2.05527 -0.00000 0.00000 -0.00000 -0.00000 2.05527 R21 2.95011 0.00000 0.00000 0.00000 0.00000 2.95011 R22 2.86655 -0.00000 -0.00000 -0.00000 -0.00000 2.86655 R23 2.88940 -0.00000 -0.00000 -0.00000 -0.00000 2.88940 R24 2.83308 0.00000 -0.00000 0.00000 0.00000 2.83308 R25 2.06002 0.00000 -0.00000 0.00000 0.00000 2.06002 R26 2.05621 -0.00000 -0.00000 -0.00000 -0.00000 2.05621 R27 2.05719 0.00000 0.00000 0.00000 0.00000 2.05719 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58350 -0.00000 -0.00000 -0.00000 -0.00000 2.58350 R30 2.03345 0.00000 0.00000 0.00000 0.00000 2.03345 R31 2.77062 -0.00000 -0.00000 -0.00000 -0.00000 2.77062 R32 2.69817 0.00000 0.00000 0.00000 0.00000 2.69818 R33 2.64210 -0.00000 -0.00000 -0.00000 -0.00000 2.64210 R34 2.64100 -0.00000 -0.00000 -0.00000 -0.00000 2.64100 R35 2.61008 0.00000 0.00000 0.00000 0.00000 2.61008 R36 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 R37 2.64216 -0.00000 -0.00000 0.00000 -0.00000 2.64216 R38 2.04139 0.00000 -0.00000 0.00000 0.00000 2.04139 R39 2.63992 0.00000 0.00000 0.00000 0.00000 2.63992 R40 2.61246 -0.00000 -0.00000 -0.00000 -0.00000 2.61246 R41 2.04150 0.00000 -0.00000 0.00000 0.00000 2.04150 R42 2.04052 0.00000 0.00000 -0.00000 0.00000 2.04052 R43 2.62831 -0.00000 -0.00000 -0.00000 -0.00000 2.62831 R44 2.62607 0.00000 0.00000 0.00000 0.00000 2.62607 R45 2.61276 -0.00000 0.00000 -0.00000 -0.00000 2.61276 R46 2.03734 -0.00000 -0.00000 -0.00000 -0.00000 2.03734 R47 2.61238 -0.00000 -0.00000 -0.00000 -0.00000 2.61238 R48 2.62243 0.00000 0.00000 0.00000 0.00000 2.62243 R49 2.04018 -0.00000 -0.00000 -0.00000 -0.00000 2.04018 R50 2.60803 -0.00000 -0.00000 -0.00000 -0.00000 2.60803 R51 2.04074 0.00000 0.00000 0.00000 0.00000 2.04075 A1 1.56128 -0.00000 0.00000 -0.00000 -0.00000 1.56128 A2 1.86094 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000034 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-3.384410D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901156 8.086277 6.690734 2 9 0 -1.728365 11.014389 3.034131 3 9 0 2.309225 9.219931 -0.088460 4 8 0 1.183020 8.321554 4.465788 5 7 0 1.082113 11.276528 4.991510 6 7 0 2.353310 11.065655 5.388067 7 7 0 2.189129 12.999827 4.228907 8 7 0 -0.473193 7.322543 6.508632 9 7 0 3.562768 4.013013 12.045127 10 6 0 2.973061 12.125774 4.907894 11 6 0 1.006480 12.426891 4.299480 12 6 0 0.044193 10.308588 5.234526 13 6 0 0.064048 9.132850 4.228538 14 6 0 -1.251573 8.307423 4.386446 15 6 0 -1.243550 7.077587 3.477986 16 6 0 -1.419512 7.883125 5.814513 17 6 0 -2.169795 7.365891 8.062213 18 6 0 -0.873573 7.026029 7.791396 19 6 0 2.812869 4.525988 11.325767 20 6 0 0.072004 6.389153 8.713281 21 6 0 -0.186751 6.321715 10.085610 22 6 0 0.705706 5.710454 10.944434 23 6 0 1.886744 5.156834 10.440908 24 6 0 2.159082 5.225056 9.072424 25 6 0 1.257300 5.835977 8.221102 26 6 0 0.181198 9.636753 2.802572 27 6 0 1.215624 9.197566 1.983109 28 6 0 1.303577 9.659251 0.682830 29 6 0 0.394438 10.553033 0.148336 30 6 0 -0.638783 11.002665 0.958325 31 6 0 -0.723225 10.538858 2.255421 32 1 0 4.028636 12.277097 5.059655 33 1 0 0.081397 12.794391 3.887265 34 1 0 1.035044 7.887696 5.321171 35 1 0 -2.084297 8.956783 4.115801 36 1 0 -2.728253 7.215767 8.969673 37 1 0 -1.085761 6.764774 10.490633 38 1 0 0.501016 5.664361 12.004118 39 1 0 3.072642 4.797753 8.685254 40 1 0 1.460759 5.884263 7.161746 41 1 0 1.945480 8.504557 2.369599 42 1 0 0.500679 10.889582 -0.871970 43 1 0 -1.373824 11.707994 0.599935 44 1 0 -0.910512 10.826678 5.195703 45 1 0 0.187960 9.910933 6.236565 46 1 0 -0.383995 6.452766 3.711910 47 1 0 -2.151530 6.493603 3.618083 48 1 0 -1.181210 7.376837 2.433268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829081 0.000000 3 F 8.625005 5.410432 0.000000 4 O 4.656848 4.216297 4.776672 0.000000 5 N 5.378801 3.434943 5.616181 3.003072 0.000000 6 N 6.179243 4.712081 5.779358 3.122542 1.348209 7 N 7.490966 4.551507 5.739485 4.791097 2.185591 8 N 2.551755 5.222771 7.406993 2.813232 4.511611 9 N 9.329701 12.578291 13.263005 9.037318 10.424290 10 C 7.348638 5.181657 5.817917 4.227505 2.074583 11 C 6.310994 3.328010 5.588895 4.112495 1.344604 12 C 3.966647 2.912362 5.886402 2.415821 1.439876 13 C 3.993765 2.859989 4.866710 1.402351 2.492777 14 C 2.842494 3.063291 5.791091 2.435926 3.824628 15 C 3.753247 3.991298 5.470958 2.900249 5.032948 16 C 1.733293 4.198896 7.108840 2.963857 4.295422 17 C 1.713126 6.228001 9.483277 5.008884 5.941145 18 C 2.539031 6.266518 8.776988 4.119177 5.452596 19 C 8.173694 11.466184 12.351977 8.007623 9.417437 20 C 3.976255 7.542339 9.512576 4.796845 6.225619 21 C 4.691147 8.609362 10.869280 6.120296 7.218729 22 C 6.062009 9.830021 11.688132 7.001322 8.158441 23 C 6.750513 10.111395 11.294017 6.797995 8.233713 24 C 6.282121 9.224402 9.995166 5.635786 7.377942 25 C 4.969772 7.914215 9.033632 4.503997 6.329340 26 C 5.198335 2.365994 3.613904 2.345140 2.879576 27 C 6.351738 3.615600 2.342618 2.632899 3.659288 28 C 7.499930 4.069114 1.341349 4.014318 4.607533 29 C 7.729735 3.612056 2.345132 4.923592 4.944965 30 C 6.817930 2.344418 3.600646 4.775942 4.393525 31 C 5.516389 1.357507 4.053282 3.665506 3.359998 32 H 8.261078 6.232194 6.229424 4.908822 3.112520 33 H 6.238701 2.677962 5.791923 4.642686 2.127133 34 H 4.172387 4.758486 5.715111 0.970468 3.405154 35 H 2.838190 2.351688 6.086714 3.346844 4.021720 36 H 2.445658 7.117581 10.556639 6.066778 6.843570 37 H 4.413759 8.606485 11.378529 6.623419 7.436125 38 H 6.758144 10.679588 12.733504 8.021983 9.000598 39 H 7.104841 9.676333 9.854771 5.813066 7.718839 40 H 4.908872 7.316140 8.025712 3.644957 5.824931 41 H 6.506693 4.498666 2.585754 2.238045 3.911988 42 H 8.753599 4.499093 2.583111 5.962552 5.904929 43 H 7.248959 2.555797 4.497688 5.740231 5.050121 44 H 3.702375 2.318731 6.393021 3.345340 2.052953 45 H 3.616390 3.891722 6.706951 2.579132 2.052930 46 H 4.228221 4.803656 5.417882 2.552692 5.201493 47 H 3.541149 4.577944 6.408561 3.896052 5.934569 48 H 4.646239 3.727223 4.683934 3.257792 5.184093 6 7 8 9 10 6 N 0.000000 7 N 2.260892 0.000000 8 N 4.822413 6.672081 0.000000 9 N 9.773382 11.989288 7.608861 0.000000 10 C 1.318526 1.356297 6.124545 10.821495 0.000000 11 C 2.202711 1.316014 5.755359 11.718490 2.080451 12 C 2.434902 3.585358 3.287475 9.919623 3.462243 13 C 3.212625 4.412424 2.960518 9.977618 4.228650 14 C 4.648254 5.820817 2.465671 10.013752 5.718325 15 C 5.700043 6.886225 3.136601 10.290200 6.731169 16 C 4.954244 6.458876 1.300604 8.866873 6.173875 17 C 6.426335 8.089233 2.300858 7.743880 7.684737 18 C 5.701520 7.599851 1.376120 6.844971 7.008464 19 C 8.845039 11.070701 6.467126 1.158867 9.948442 20 C 6.175036 8.263949 2.455389 5.378911 7.470336 21 C 7.143093 9.194725 3.725383 4.819616 8.395252 22 C 7.890880 10.021667 4.864666 3.500805 9.095991 23 C 7.788649 10.009642 5.071725 2.586678 8.964399 24 C 6.908314 9.160111 4.230999 3.503762 8.100974 25 C 6.047880 8.253889 2.852549 4.823024 7.313189 26 C 3.666689 4.168511 4.417994 11.335180 4.292097 27 C 4.046952 4.522003 5.181522 11.559969 4.496371 28 C 5.021869 4.951597 6.523579 12.887426 5.169340 29 C 5.617360 5.085152 7.186251 13.940725 5.637038 30 C 5.345952 4.762609 6.661578 13.763192 5.468627 31 C 4.422222 4.293346 5.338258 12.521771 4.818345 32 H 2.093362 2.143891 6.849350 10.830925 1.077111 33 H 3.225294 2.145101 6.092639 12.481317 3.138543 34 H 3.441180 5.353395 2.001060 8.161749 4.678463 35 H 5.075269 5.883976 3.315424 10.918078 6.020530 36 H 7.312443 8.950467 3.339673 7.700195 8.550509 37 H 7.507394 9.423906 4.067269 5.621162 8.739641 38 H 8.739399 10.821862 5.822287 3.478930 9.910462 39 H 7.118671 9.376228 4.866744 3.484938 8.244893 40 H 5.548820 7.730674 2.497075 5.636261 6.806127 41 H 3.979535 4.870713 4.937482 10.789135 4.540053 42 H 6.530797 5.772603 8.255027 14.950418 6.406846 43 H 6.101667 5.247181 7.413232 14.648382 6.134204 44 H 3.278208 3.907051 3.767491 10.646637 4.105195 45 H 2.596550 4.192450 2.685313 8.939474 3.798378 46 H 5.619705 7.053529 2.930209 9.537916 6.699495 47 H 6.658083 7.845086 3.443723 10.479580 7.723107 48 H 5.901782 6.797170 4.136765 11.234255 6.777473 11 12 13 14 15 11 C 0.000000 12 C 2.507492 0.000000 13 C 3.426940 1.547503 0.000000 14 C 4.698551 2.530397 1.561129 0.000000 15 C 5.861104 3.896547 2.548969 1.529006 0.000000 16 C 5.369039 2.891658 2.505610 1.499202 2.477742 17 C 7.061204 4.642954 4.775904 3.903956 4.685742 18 C 6.700551 4.260876 4.244029 3.657668 4.329554 19 C 10.726417 8.843486 8.896621 8.886682 9.195262 20 C 7.537186 5.240656 5.257458 4.914582 5.441777 21 C 8.495663 6.283431 6.501591 6.128405 6.734156 22 C 9.452852 7.360943 7.564905 7.319999 7.836867 23 C 9.557496 7.552614 7.597662 7.512107 7.872122 24 C 8.716416 6.711521 6.566830 6.564445 6.804962 25 C 7.673472 5.513212 5.313548 5.206445 5.503906 26 C 3.272108 2.526763 1.516911 2.515673 3.005898 27 C 3.979681 3.630198 2.524335 3.557449 3.574424 28 C 4.563798 4.767140 3.792832 4.698192 4.578837 29 C 4.595425 5.104092 4.332911 5.070867 5.084122 30 C 3.987308 4.385669 3.832032 4.403619 4.703262 31 C 3.276389 3.084967 2.547518 3.130451 3.707533 32 H 3.119893 4.447628 5.127866 6.640190 7.571824 33 H 1.077384 2.827669 3.677451 4.707321 5.882588 34 H 4.652844 2.617253 1.920180 2.505693 3.040657 35 H 4.650623 2.758512 2.158494 1.090114 2.155236 36 H 7.931882 5.585993 5.826707 4.937435 5.690523 37 H 8.646816 6.439105 6.792914 6.298282 7.021393 38 H 10.263954 8.222220 8.525316 8.251441 8.816782 39 H 9.039236 7.172749 6.907027 7.035365 7.137422 40 H 7.155761 5.029462 4.594326 4.575012 4.723070 41 H 4.471115 3.882941 2.718491 3.785193 3.665335 42 H 5.418768 6.151035 5.412202 6.114644 6.041172 43 H 4.457499 5.044655 4.676066 5.090824 5.453514 44 H 2.653066 1.086915 2.180419 2.667933 4.137288 45 H 3.279073 1.087603 2.157068 2.840148 4.205571 46 H 6.161886 4.167621 2.765953 2.155793 1.088097 47 H 6.755829 4.689157 3.499580 2.165697 1.088619 48 H 5.811349 4.236014 2.803077 2.164681 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.425409 0.000000 18 C 2.222775 1.367128 0.000000 19 C 7.717340 6.598695 5.686109 0.000000 20 C 3.586005 2.530527 1.466151 4.220048 0.000000 21 C 4.711685 3.019422 2.496238 3.709493 1.398137 22 C 5.962645 4.395017 3.763842 2.447143 2.416661 23 C 6.306150 5.195540 4.258304 1.427813 2.792237 24 C 5.521381 4.933850 3.752537 2.448201 2.416610 25 C 4.140991 3.756442 2.478203 3.711444 1.397559 26 C 3.835267 6.192560 5.728593 10.280587 6.745021 27 C 4.832324 7.195248 6.543432 10.566934 7.381752 28 C 6.074867 8.472255 7.887049 11.912198 8.757766 29 C 6.521072 8.908569 8.512577 12.927066 9.528911 30 C 5.824399 8.126213 7.909463 12.702169 9.051467 31 C 4.494983 6.773413 6.558170 11.442454 7.717279 32 H 7.039824 8.459069 7.685556 10.041012 7.979461 33 H 5.485212 7.208791 7.030519 11.452455 8.019825 34 H 2.503648 4.249304 3.238410 7.107525 3.831382 35 H 2.116673 4.255868 4.324773 9.777413 5.690271 36 H 3.480403 1.076056 2.205488 6.594704 2.930949 37 H 4.819565 2.726481 2.720140 4.572628 2.154180 38 H 6.850004 5.056388 4.635803 2.664717 3.396908 39 H 6.159555 5.870831 4.619178 2.667142 3.396641 40 H 3.755855 4.023305 2.673798 4.583905 2.142620 41 H 4.855593 7.116031 6.287208 9.838410 6.944577 42 H 7.578586 9.968322 9.584858 13.950854 10.597861 43 H 6.467111 8.670237 8.595822 13.570301 9.808510 44 H 3.050658 4.666874 4.602598 9.546724 5.747201 45 H 2.621851 3.920362 3.444854 7.860519 4.307029 46 H 2.745753 4.790408 4.148557 8.479577 5.022519 47 H 2.700170 4.528963 4.396952 9.376841 5.560221 48 H 3.427233 5.715106 5.378405 10.156601 6.479555 21 22 23 24 25 21 C 0.000000 22 C 1.381194 0.000000 23 C 2.404696 1.398172 0.000000 24 C 2.780672 2.419160 1.396986 0.000000 25 C 2.407823 2.781465 2.405197 1.382456 0.000000 26 C 8.010462 9.054327 9.017912 7.917458 6.705547 27 C 8.711355 9.629398 9.397461 8.181035 7.086224 28 C 10.088236 11.011402 10.762524 9.527815 8.452521 29 C 10.816249 11.836519 11.716782 10.542326 9.389605 30 C 10.267569 11.381455 11.422408 10.346372 9.112503 31 C 8.909768 10.042623 10.138063 9.111296 7.850409 32 H 8.859813 9.423019 9.178438 8.326393 7.691753 33 H 8.965875 10.018760 10.224568 9.407310 8.281570 34 H 5.161876 6.039034 5.864700 4.735505 3.559290 35 H 6.795800 8.059342 8.379485 7.516659 6.144851 36 H 2.916142 4.237655 5.263263 5.278213 4.283551 37 H 1.081002 2.127646 3.379901 3.861484 3.391662 38 H 2.141450 1.080256 2.149756 3.396616 3.861687 39 H 3.860971 3.396955 2.148863 1.080315 2.142152 40 H 3.384470 3.861223 3.385782 2.138434 1.079797 41 H 8.297472 9.103397 8.738233 7.465160 6.467998 42 H 11.891448 12.903209 12.758008 11.564087 10.430501 43 H 10.972656 12.136869 12.263513 11.238015 9.974246 44 H 6.688027 7.863575 8.214861 7.471916 6.225716 45 H 5.276177 6.330570 6.569918 5.821070 4.656945 46 H 6.378098 7.351726 7.219080 6.058846 4.838087 47 H 6.761568 7.902691 8.040245 7.066853 5.765446 48 H 7.788490 8.875653 8.857937 7.737318 6.466807 26 27 28 29 30 26 C 0.000000 27 C 1.390843 0.000000 28 C 2.398656 1.382612 0.000000 29 C 2.816027 2.424465 1.382412 0.000000 30 C 2.437074 2.783414 2.377692 1.387731 0.000000 31 C 1.389658 2.373258 2.711950 2.385199 1.380110 32 H 5.183494 5.182826 5.782358 6.348295 6.342703 33 H 3.340238 4.224859 4.646636 4.370500 3.508223 34 H 3.183016 3.590407 4.972396 5.854282 5.615973 35 H 2.705439 3.936475 4.874058 4.942966 4.030483 36 H 7.235967 8.264004 9.534046 9.935015 9.104294 37 H 8.304200 9.142911 10.501426 11.113280 10.441475 38 H 10.027494 10.649640 12.032241 12.824587 12.320965 39 H 8.147534 8.229557 9.529037 10.638373 10.582109 40 H 5.892440 6.152751 7.500106 8.492489 8.311952 41 H 2.140567 1.078112 2.142557 3.396468 3.861432 42 H 3.895370 3.394929 2.139103 1.079619 2.158967 43 H 3.399962 3.862728 3.372343 2.159775 1.079916 44 H 2.887010 4.182729 5.160533 5.220507 4.249728 45 H 3.444928 4.433608 5.670267 6.125476 5.453000 46 H 3.359184 3.616830 4.722793 5.487915 5.324352 47 H 3.998258 4.617605 5.529448 5.916085 5.449252 48 H 2.664538 3.043437 3.801002 4.218033 3.951748 31 32 33 34 35 31 C 0.000000 32 H 5.784928 0.000000 33 H 2.897889 4.150035 0.000000 34 H 4.418031 5.319476 5.200114 0.000000 35 H 2.795799 7.020206 4.412447 3.510863 0.000000 36 H 7.755273 9.303808 8.052704 5.284455 5.196719 37 H 9.066083 9.275682 9.017927 5.699308 6.814724 38 H 10.967980 10.217531 10.811878 7.063299 8.930254 39 H 9.418686 8.366569 9.793593 5.001660 8.048072 40 H 7.106832 7.202854 7.770118 2.753669 5.593352 41 H 3.357589 5.080158 4.917397 3.149792 4.415069 42 H 3.376613 7.039592 5.143385 6.903032 5.941016 43 H 2.128565 7.028482 3.755591 6.533559 4.520536 44 H 2.960267 5.149505 2.562769 3.526832 2.457736 45 H 4.132077 4.662042 3.720873 2.376760 3.251338 46 H 4.351159 7.430381 6.361096 2.581166 3.053565 47 H 4.501221 8.586115 6.690167 3.872758 2.513861 48 H 3.199962 7.619248 5.749623 3.675968 2.478450 36 37 38 39 40 36 H 0.000000 37 H 2.283527 0.000000 38 H 4.694987 2.453448 0.000000 39 H 6.291110 4.941749 4.287088 0.000000 40 H 4.752823 4.282705 4.941461 2.469766 0.000000 41 H 8.189367 8.841180 10.147766 7.409344 5.483207 42 H 10.990034 12.191783 13.895919 11.621786 9.513967 43 H 9.595160 11.060936 13.042082 11.528004 9.219982 44 H 5.530435 6.675781 8.660048 8.024364 5.823720 45 H 4.820591 5.442222 7.169103 6.360981 4.323199 46 H 5.807046 6.822090 8.376488 6.278659 3.953186 47 H 5.430805 6.959981 8.834547 7.472890 5.096810 48 H 6.718919 8.081142 9.867301 7.989634 5.618388 41 42 43 44 45 41 H 0.000000 42 H 4.275929 0.000000 43 H 4.940800 2.519933 0.000000 44 H 4.640668 6.229934 4.702389 0.000000 45 H 4.474394 7.182396 6.118840 1.768791 0.000000 46 H 3.382026 6.440492 6.187210 4.648653 4.319715 47 H 4.731610 6.820514 6.074859 4.775410 4.899776 48 H 3.324454 5.108104 4.707136 4.427835 4.770884 46 47 48 46 H 0.000000 47 H 1.770494 0.000000 48 H 1.767593 1.767883 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393421 0.0703520 0.0656439 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.7055954230 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.6657728744 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65150.chk" B after Tr= 0.000000 0.000002 -0.000003 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 1.79D-15 for 1357 825. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3141 1777. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54787844 A.U. after 2 cycles NFock= 2 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 -0.000000355 0.000000571 -0.000000570 2 9 0.000000975 0.000001065 0.000000258 3 9 0.000001021 0.000000750 0.000000443 4 8 0.000000092 0.000000001 0.000000100 5 7 0.000000772 -0.000000061 0.000000772 6 7 0.000000614 -0.000000475 0.000000845 7 7 0.000001332 -0.000000099 0.000001254 8 7 -0.000000511 -0.000000002 -0.000000333 9 7 -0.000002135 -0.000002255 -0.000000556 10 6 0.000000965 -0.000000586 0.000001239 11 6 0.000001096 0.000000009 0.000000997 12 6 0.000000470 0.000000091 0.000000351 13 6 0.000000342 0.000000433 0.000000120 14 6 0.000000102 0.000000631 -0.000000314 15 6 -0.000000019 0.000000855 -0.000000551 16 6 -0.000000078 0.000000297 -0.000000354 17 6 -0.000000684 -0.000000028 -0.000000639 18 6 -0.000000677 -0.000000183 -0.000000632 19 6 -0.000001725 -0.000002047 -0.000000397 20 6 -0.000001048 -0.000000680 -0.000000495 21 6 -0.000001211 -0.000000877 -0.000000579 22 6 -0.000001605 -0.000001310 -0.000000559 23 6 -0.000001675 -0.000001444 -0.000000555 24 6 -0.000001340 -0.000001237 -0.000000575 25 6 -0.000001121 -0.000000891 -0.000000490 26 6 0.000000693 0.000000601 0.000000248 27 6 0.000000701 0.000000559 0.000000274 28 6 0.000000953 0.000000867 0.000000413 29 6 0.000001324 0.000001167 0.000000466 30 6 0.000001305 0.000001258 0.000000391 31 6 0.000000968 0.000000994 0.000000289 32 1 0.000001004 -0.000000816 0.000001396 33 1 0.000001296 0.000000432 0.000000923 34 1 -0.000000141 -0.000000143 -0.000000062 35 1 0.000000270 0.000000877 -0.000000284 36 1 -0.000000858 -0.000000059 -0.000000759 37 1 -0.000001186 -0.000000784 -0.000000614 38 1 -0.000001687 -0.000001532 -0.000000610 39 1 -0.000001377 -0.000001404 -0.000000414 40 1 -0.000000904 -0.000000645 -0.000000408 41 1 0.000000454 0.000000298 0.000000235 42 1 0.000001538 0.000001383 0.000000565 43 1 0.000001518 0.000001522 0.000000464 44 1 0.000000612 0.000000362 0.000000338 45 1 0.000000230 -0.000000126 0.000000264 46 1 -0.000000257 0.000000566 -0.000000560 47 1 -0.000000242 0.000001035 -0.000000843 48 1 0.000000189 0.000001059 -0.000000492 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002255 RMS 0.000000860 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000180 RMS 0.000000027 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= 1.05D-11 DEPred=-3.38D-12 R=-3.09D+00 Trust test=-3.09D+00 RLast= 1.48D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 0 0 Eigenvalues --- 0.00173 0.00196 0.00310 0.00371 0.00691 Eigenvalues --- 0.00860 0.01142 0.01376 0.01700 0.01776 Eigenvalues --- 0.01839 0.01878 0.01945 0.02113 0.02127 Eigenvalues --- 0.02183 0.02194 0.02222 0.02231 0.02237 Eigenvalues --- 0.02247 0.02257 0.02267 0.02281 0.02296 Eigenvalues --- 0.02310 0.02319 0.02320 0.02335 0.02404 Eigenvalues --- 0.02503 0.02589 0.02658 0.03770 0.04565 Eigenvalues --- 0.04861 0.05001 0.05392 0.05463 0.05590 Eigenvalues --- 0.05706 0.06019 0.06601 0.06758 0.07133 Eigenvalues --- 0.07617 0.08081 0.08322 0.09526 0.12798 Eigenvalues --- 0.15292 0.15551 0.15887 0.15922 0.15996 Eigenvalues --- 0.16001 0.16001 0.16003 0.16006 0.16021 Eigenvalues --- 0.16031 0.16130 0.16233 0.16700 0.17182 Eigenvalues --- 0.19021 0.19625 0.20968 0.22059 0.22245 Eigenvalues --- 0.22712 0.23006 0.23139 0.23777 0.24111 Eigenvalues --- 0.24488 0.24647 0.24897 0.25001 0.25008 Eigenvalues --- 0.25607 0.25786 0.26023 0.26425 0.27438 Eigenvalues --- 0.29720 0.29863 0.30634 0.30965 0.32535 Eigenvalues --- 0.33769 0.34294 0.34803 0.34988 0.35047 Eigenvalues --- 0.35136 0.35329 0.35526 0.35894 0.35955 Eigenvalues --- 0.35992 0.36022 0.36034 0.36084 0.36179 Eigenvalues --- 0.36504 0.36575 0.36637 0.37341 0.38356 Eigenvalues --- 0.39233 0.41306 0.41933 0.42929 0.43212 Eigenvalues --- 0.43499 0.44250 0.46140 0.46472 0.47200 Eigenvalues --- 0.47266 0.47540 0.48007 0.48353 0.48635 Eigenvalues --- 0.48856 0.50051 0.51082 0.52332 0.52822 Eigenvalues --- 0.53079 0.53695 0.54955 0.56202 0.60955 Eigenvalues --- 0.64658 0.68365 1.29424 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 216 215 214 213 212 211 210 209 208 207 RFO step: Lambda=-9.47355734D-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= 1.72891030D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000916 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27545 0.00000 0.00000 0.00000 0.00000 3.27545 R2 3.23734 0.00000 0.00000 0.00000 0.00000 3.23734 R3 2.56532 0.00000 0.00000 -0.00000 -0.00000 2.56532 R4 2.53478 0.00000 0.00000 0.00000 0.00000 2.53478 R5 2.65006 -0.00000 0.00000 0.00000 0.00000 2.65006 R6 1.83392 -0.00000 0.00000 -0.00000 -0.00000 1.83392 R7 2.54774 -0.00000 0.00000 -0.00000 -0.00000 2.54774 R8 2.54093 -0.00000 0.00000 -0.00000 -0.00000 2.54093 R9 2.72097 -0.00000 0.00000 0.00000 0.00000 2.72097 R10 2.49165 -0.00000 0.00000 -0.00000 -0.00000 2.49165 R11 2.56303 0.00000 0.00000 0.00000 0.00000 2.56303 R12 2.48691 0.00000 0.00000 0.00000 0.00000 2.48691 R13 2.45779 -0.00000 0.00000 -0.00000 -0.00000 2.45779 R14 2.60049 -0.00000 0.00000 -0.00000 -0.00000 2.60049 R15 2.18994 -0.00000 0.00000 -0.00000 -0.00000 2.18994 R16 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R17 2.03596 0.00000 0.00000 -0.00000 -0.00000 2.03596 R18 2.92436 -0.00000 0.00000 -0.00000 -0.00000 2.92436 R19 2.05397 -0.00000 0.00000 -0.00000 -0.00000 2.05397 R20 2.05527 -0.00000 0.00000 -0.00000 -0.00000 2.05527 R21 2.95011 -0.00000 0.00000 -0.00000 -0.00000 2.95011 R22 2.86655 -0.00000 0.00000 0.00000 0.00000 2.86655 R23 2.88940 -0.00000 0.00000 0.00000 0.00000 2.88940 R24 2.83308 0.00000 0.00000 0.00000 0.00000 2.83308 R25 2.06002 0.00000 0.00000 0.00000 0.00000 2.06002 R26 2.05621 -0.00000 0.00000 -0.00000 -0.00000 2.05621 R27 2.05719 0.00000 0.00000 0.00000 0.00000 2.05719 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58350 -0.00000 0.00000 -0.00000 -0.00000 2.58350 R30 2.03345 0.00000 0.00000 -0.00000 -0.00000 2.03345 R31 2.77062 -0.00000 0.00000 -0.00000 -0.00000 2.77062 R32 2.69818 0.00000 0.00000 0.00000 0.00000 2.69818 R33 2.64210 0.00000 0.00000 0.00000 0.00000 2.64210 R34 2.64100 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 -0.00000 -0.00000 -0.01415 D103 -0.00351 -0.00000 0.00000 0.00000 0.00000 -0.00351 D104 3.13152 0.00000 0.00000 0.00000 0.00000 3.13152 D105 0.03077 0.00000 0.00000 0.00000 0.00000 0.03078 D106 -3.13430 0.00000 0.00000 0.00000 0.00000 -3.13430 D107 -3.11498 0.00000 0.00000 -0.00000 -0.00000 -3.11499 D108 0.00313 -0.00000 0.00000 -0.00000 -0.00000 0.00313 D109 -3.14026 0.00000 0.00000 0.00000 0.00000 -3.14026 D110 -0.00066 0.00000 0.00000 0.00000 0.00000 -0.00066 D111 0.00795 -0.00000 0.00000 -0.00000 -0.00000 0.00795 D112 -3.13564 -0.00000 0.00000 -0.00000 -0.00000 -3.13564 D113 -3.13826 -0.00000 0.00000 -0.00000 -0.00000 -3.13826 D114 -0.00363 -0.00000 0.00000 -0.00000 -0.00000 -0.00363 D115 0.00534 -0.00000 0.00000 -0.00000 -0.00000 0.00534 D116 3.13996 -0.00000 0.00000 0.00000 0.00000 3.13996 D117 -0.00564 -0.00000 0.00000 -0.00000 -0.00000 -0.00564 D118 3.13151 -0.00000 0.00000 0.00000 0.00000 3.13151 D119 -3.14016 -0.00000 0.00000 -0.00000 -0.00000 -3.14016 D120 -0.00302 -0.00000 0.00000 -0.00000 -0.00000 -0.00302 D121 3.11986 0.00000 0.00000 0.00000 0.00000 3.11986 D122 0.00151 0.00000 0.00000 0.00000 0.00000 0.00151 D123 -0.01739 -0.00000 0.00000 0.00000 0.00000 -0.01739 D124 -3.13574 0.00000 0.00000 0.00000 0.00000 -3.13574 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 0.000009 0.000004 NO Predicted change in Energy=-1.738124D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901163 8.086261 6.690728 2 9 0 -1.728361 11.014395 3.034137 3 9 0 2.309216 9.219928 -0.088465 4 8 0 1.183018 8.321551 4.465785 5 7 0 1.082119 11.276524 4.991511 6 7 0 2.353316 11.065646 5.388064 7 7 0 2.189139 12.999821 4.228908 8 7 0 -0.473193 7.322547 6.508633 9 7 0 3.562772 4.013030 12.045135 10 6 0 2.973070 12.125765 4.907892 11 6 0 1.006489 12.426888 4.299482 12 6 0 0.044197 10.308586 5.234527 13 6 0 0.064048 9.132850 4.228537 14 6 0 -1.251574 8.307425 4.386446 15 6 0 -1.243554 7.077591 3.477984 16 6 0 -1.419513 7.883123 5.814512 17 6 0 -2.169801 7.365874 8.062206 18 6 0 -0.873575 7.026024 7.791394 19 6 0 2.812872 4.526001 11.325773 20 6 0 0.072002 6.389153 8.713281 21 6 0 -0.186757 6.321709 10.085609 22 6 0 0.705701 5.710452 10.944434 23 6 0 1.886745 5.156843 10.440911 24 6 0 2.159088 5.225070 9.072428 25 6 0 1.257305 5.835987 8.221105 26 6 0 0.181197 9.636754 2.802572 27 6 0 1.215620 9.197564 1.983106 28 6 0 1.303571 9.659251 0.682827 29 6 0 0.394434 10.553036 0.148337 30 6 0 -0.638784 11.002670 0.958328 31 6 0 -0.723224 10.538862 2.255424 32 1 0 4.028646 12.277084 5.059651 33 1 0 0.081405 12.794391 3.887271 34 1 0 1.035044 7.887694 5.321169 35 1 0 -2.084298 8.956787 4.115803 36 1 0 -2.728262 7.215742 8.969664 37 1 0 -1.085772 6.764760 10.490630 38 1 0 0.501008 5.664355 12.004118 39 1 0 3.072653 4.797776 8.685261 40 1 0 1.460768 5.884277 7.161750 41 1 0 1.945474 8.504552 2.369594 42 1 0 0.500673 10.889585 -0.871969 43 1 0 -1.373824 11.708002 0.599941 44 1 0 -0.910506 10.826679 5.195707 45 1 0 0.187965 9.910930 6.236566 46 1 0 -0.384001 6.452767 3.711906 47 1 0 -2.151535 6.493609 3.618080 48 1 0 -1.181214 7.376843 2.433266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829088 0.000000 3 F 8.625004 5.410432 0.000000 4 O 4.656851 4.216297 4.776672 0.000000 5 N 5.378815 3.434942 5.616182 3.003071 0.000000 6 N 6.179257 4.712080 5.779359 3.122540 1.348208 7 N 7.490981 4.551505 5.739488 4.791097 2.185591 8 N 2.551755 5.222769 7.406993 2.813231 4.511606 9 N 9.329702 12.578287 13.263010 9.037318 10.424279 10 C 7.348653 5.181655 5.817918 4.227504 2.074583 11 C 6.311009 3.328009 5.588898 4.112495 1.344604 12 C 3.966660 2.912361 5.886402 2.415820 1.439876 13 C 3.993771 2.859989 4.866710 1.402351 2.492777 14 C 2.842494 3.063292 5.791089 2.435926 3.824628 15 C 3.753239 3.991299 5.470954 2.900248 5.032948 16 C 1.733293 4.198897 7.108839 2.963857 4.295424 17 C 1.713126 6.228006 9.483277 5.008888 5.941157 18 C 2.539031 6.266519 8.776989 4.119179 5.452599 19 C 8.173694 11.466180 12.351981 8.007624 9.417427 20 C 3.976255 7.542338 9.512578 4.796847 6.225617 21 C 4.691147 8.609362 10.869283 6.120299 7.218731 22 C 6.062008 9.830019 11.688137 7.001325 8.158440 23 C 6.750513 10.111391 11.294021 6.797995 8.233705 24 C 6.282121 9.224398 9.995168 5.635784 7.377929 25 C 4.969772 7.914212 9.033632 4.503995 6.329329 26 C 5.198339 2.365994 3.613904 2.345140 2.879576 27 C 6.351739 3.615600 2.342618 2.632899 3.659289 28 C 7.499930 4.069114 1.341349 4.014318 4.607534 29 C 7.729736 3.612056 2.345132 4.923592 4.944965 30 C 6.817933 2.344418 3.600645 4.775942 4.393526 31 C 5.516393 1.357507 4.053282 3.665506 3.359998 32 H 8.261093 6.232192 6.229425 4.908820 3.112520 33 H 6.238716 2.677962 5.791926 4.642686 2.127133 34 H 4.172391 4.758485 5.715111 0.970468 3.405152 35 H 2.838190 2.351689 6.086712 3.346844 4.021721 36 H 2.445658 7.117587 10.556639 6.066782 6.843585 37 H 4.413758 8.606486 11.378533 6.623424 7.436133 38 H 6.758143 10.679587 12.733510 8.021987 9.000600 39 H 7.104841 9.676327 9.854772 5.813062 7.718821 40 H 4.908873 7.316136 8.025711 3.644951 5.824915 41 H 6.506693 4.498666 2.585754 2.238045 3.911989 42 H 8.753599 4.499093 2.583111 5.962552 5.904930 43 H 7.248963 2.555797 4.497688 5.740231 5.050121 44 H 3.702389 2.318731 6.393022 3.345340 2.052953 45 H 3.616406 3.891722 6.706951 2.579131 2.052930 46 H 4.228213 4.803658 5.417879 2.552691 5.201493 47 H 3.541137 4.577944 6.408556 3.896052 5.934569 48 H 4.646233 3.727224 4.683928 3.257790 5.184091 6 7 8 9 10 6 N 0.000000 7 N 2.260892 0.000000 8 N 4.822408 6.672076 0.000000 9 N 9.773370 11.989274 7.608861 0.000000 10 C 1.318526 1.356297 6.124541 10.821481 0.000000 11 C 2.202711 1.316015 5.755354 11.718478 2.080451 12 C 2.434902 3.585358 3.287471 9.919615 3.462243 13 C 3.212624 4.412424 2.960517 9.977616 4.228649 14 C 4.648253 5.820817 2.465672 10.013754 5.718325 15 C 5.700041 6.886224 3.136605 10.290208 6.731167 16 C 4.954246 6.458878 1.300604 8.866874 6.173876 17 C 6.426348 8.089246 2.300858 7.743880 7.684750 18 C 5.701523 7.599853 1.376120 6.844971 7.008467 19 C 8.845028 11.070689 6.467126 1.158867 9.948430 20 C 6.175034 8.263946 2.455389 5.378911 7.470334 21 C 7.143097 9.194727 3.725383 4.819617 8.395256 22 C 7.890880 10.021666 4.864666 3.500806 9.095990 23 C 7.788640 10.009633 5.071725 2.586678 8.964389 24 C 6.908298 9.160095 4.231000 3.503763 8.100957 25 C 6.047867 8.253876 2.852550 4.823024 7.313175 26 C 3.666688 4.168511 4.417994 11.335179 4.292097 27 C 4.046952 4.522004 5.181522 11.559971 4.496372 28 C 5.021869 4.951599 6.523579 12.887429 5.169341 29 C 5.617360 5.085153 7.186251 13.940726 5.637039 30 C 5.345951 4.762610 6.661577 13.763191 5.468627 31 C 4.422221 4.293346 5.338257 12.521769 4.818344 32 H 2.093362 2.143891 6.849346 10.830910 1.077111 33 H 3.225294 2.145101 6.092635 12.481305 3.138543 34 H 3.441176 5.353393 2.001060 8.161749 4.678459 35 H 5.075269 5.883976 3.315424 10.918078 6.020530 36 H 7.312459 8.950485 3.339673 7.700195 8.550526 37 H 7.507404 9.423915 4.067269 5.621163 8.739652 38 H 8.739403 10.821864 5.822287 3.478930 9.910466 39 H 7.118648 9.376206 4.866745 3.484938 8.244869 40 H 5.548800 7.730656 2.497076 5.636261 6.806107 41 H 3.979535 4.870715 4.937482 10.789139 4.540054 42 H 6.530797 5.772604 8.255027 14.950419 6.406846 43 H 6.101666 5.247181 7.413231 14.648380 6.134204 44 H 3.278208 3.907051 3.767487 10.646628 4.105195 45 H 2.596550 4.192450 2.685308 8.939464 3.798378 46 H 5.619703 7.053528 2.930214 9.537926 6.699493 47 H 6.658082 7.845085 3.443729 10.479591 7.723106 48 H 5.901779 6.797168 4.136768 11.234262 6.777470 11 12 13 14 15 11 C 0.000000 12 C 2.507493 0.000000 13 C 3.426940 1.547503 0.000000 14 C 4.698552 2.530397 1.561129 0.000000 15 C 5.861104 3.896547 2.548969 1.529006 0.000000 16 C 5.369041 2.891660 2.505610 1.499202 2.477742 17 C 7.061216 4.642963 4.775909 3.903956 4.685737 18 C 6.700553 4.260878 4.244030 3.657668 4.329555 19 C 10.726406 8.843479 8.896619 8.886683 9.195270 20 C 7.537183 5.240654 5.257458 4.914583 5.441780 21 C 8.495664 6.283432 6.501592 6.128406 6.734158 22 C 9.452850 7.360941 7.564905 7.320000 7.836870 23 C 9.557487 7.552607 7.597661 7.512108 7.872128 24 C 8.716403 6.711511 6.566827 6.564446 6.804970 25 C 7.673461 5.513204 5.313545 5.206446 5.503914 26 C 3.272108 2.526763 1.516911 2.515672 3.005897 27 C 3.979682 3.630198 2.524335 3.557448 3.574421 28 C 4.563800 4.767141 3.792832 4.698190 4.578834 29 C 4.595427 5.104092 4.332911 5.070866 5.084120 30 C 3.987309 4.385670 3.832032 4.403618 4.703261 31 C 3.276389 3.084967 2.547518 3.130451 3.707533 32 H 3.119893 4.447628 5.127865 6.640190 7.571822 33 H 1.077384 2.827669 3.677452 4.707322 5.882588 34 H 4.652842 2.617251 1.920180 2.505694 3.040659 35 H 4.650624 2.758513 2.158494 1.090114 2.155236 36 H 7.931898 5.586005 5.826712 4.937435 5.690517 37 H 8.646823 6.439110 6.792918 6.298282 7.021393 38 H 10.263955 8.222221 8.525318 8.251441 8.816784 39 H 9.039217 7.172736 6.907023 7.035367 7.137432 40 H 7.155746 5.029450 4.594321 4.575014 4.723080 41 H 4.471117 3.882942 2.718491 3.785191 3.665331 42 H 5.418770 6.151035 5.412202 6.114643 6.041169 43 H 4.457499 5.044655 4.676066 5.090824 5.453514 44 H 2.653066 1.086915 2.180420 2.667934 4.137288 45 H 3.279073 1.087603 2.157068 2.840149 4.205571 46 H 6.161885 4.167622 2.765953 2.155793 1.088097 47 H 6.755829 4.689157 3.499580 2.165697 1.088619 48 H 5.811348 4.236014 2.803076 2.164681 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.425409 0.000000 18 C 2.222775 1.367128 0.000000 19 C 7.717341 6.598695 5.686110 0.000000 20 C 3.586005 2.530527 1.466151 4.220049 0.000000 21 C 4.711685 3.019421 2.496238 3.709493 1.398137 22 C 5.962645 4.395017 3.763842 2.447144 2.416661 23 C 6.306150 5.195539 4.258304 1.427813 2.792237 24 C 5.521381 4.933850 3.752537 2.448202 2.416610 25 C 4.140991 3.756442 2.478203 3.711444 1.397559 26 C 3.835267 6.192563 5.728594 10.280586 6.745022 27 C 4.832323 7.195250 6.543433 10.566936 7.381754 28 C 6.074866 8.472256 7.887050 11.912201 8.757767 29 C 6.521072 8.908571 8.512577 12.927067 9.528912 30 C 5.824400 8.126216 7.909464 12.702168 9.051467 31 C 4.494983 6.773416 6.558170 11.442452 7.717279 32 H 7.039825 8.459082 7.685559 10.040999 7.979459 33 H 5.485213 7.208801 7.030521 11.452445 8.019822 34 H 2.503649 4.249308 3.238412 7.107526 3.831384 35 H 2.116673 4.255868 4.324773 9.777413 5.690271 36 H 3.480403 1.076056 2.205488 6.594704 2.930949 37 H 4.819564 2.726481 2.720140 4.572628 2.154180 38 H 6.850004 5.056387 4.635803 2.664717 3.396908 39 H 6.159556 5.870831 4.619178 2.667142 3.396641 40 H 3.755856 4.023305 2.673798 4.583905 2.142620 41 H 4.855592 7.116032 6.287209 9.838414 6.944579 42 H 7.578585 9.968323 9.584859 13.950856 10.597862 43 H 6.467112 8.670240 8.595822 13.570299 9.808510 44 H 3.050660 4.666884 4.602600 9.546716 5.747198 45 H 2.621853 3.920374 3.444857 7.860510 4.307027 46 H 2.745752 4.790403 4.148557 8.479586 5.022523 47 H 2.700170 4.528956 4.396953 9.376851 5.560225 48 H 3.427233 5.715102 5.378405 10.156608 6.479558 21 22 23 24 25 21 C 0.000000 22 C 1.381194 0.000000 23 C 2.404696 1.398172 0.000000 24 C 2.780672 2.419160 1.396987 0.000000 25 C 2.407823 2.781465 2.405197 1.382456 0.000000 26 C 8.010464 9.054329 9.017911 7.917455 6.705545 27 C 8.711357 9.629401 9.397463 8.181034 7.086223 28 C 10.088239 11.011405 10.762526 9.527815 8.452521 29 C 10.816251 11.836521 11.716782 10.542326 9.389605 30 C 10.267569 11.381455 11.422407 10.346370 9.112502 31 C 8.909769 10.042623 10.138061 9.111293 7.850406 32 H 8.859817 9.423019 9.178428 8.326375 7.691739 33 H 8.965876 10.018757 10.224559 9.407297 8.281561 34 H 5.161879 6.039037 5.864700 4.735503 3.559288 35 H 6.795799 8.059342 8.379484 7.516659 6.144852 36 H 2.916141 4.237655 5.263263 5.278213 4.283551 37 H 1.081002 2.127646 3.379901 3.861484 3.391662 38 H 2.141451 1.080256 2.149756 3.396617 3.861687 39 H 3.860971 3.396955 2.148863 1.080315 2.142152 40 H 3.384470 3.861223 3.385782 2.138433 1.079797 41 H 8.297475 9.103402 8.738236 7.465161 6.467998 42 H 11.891450 12.903211 12.758009 11.564087 10.430500 43 H 10.972656 12.136868 12.263511 11.238012 9.974244 44 H 6.688027 7.863572 8.214854 7.471907 6.225708 45 H 5.276178 6.330568 6.569910 5.821058 4.656934 46 H 6.378100 7.351731 7.219087 6.058856 4.838096 47 H 6.761570 7.902696 8.040254 7.066865 5.765457 48 H 7.788491 8.875657 8.857943 7.737326 6.466814 26 27 28 29 30 26 C 0.000000 27 C 1.390843 0.000000 28 C 2.398656 1.382612 0.000000 29 C 2.816027 2.424465 1.382412 0.000000 30 C 2.437075 2.783414 2.377692 1.387731 0.000000 31 C 1.389658 2.373258 2.711950 2.385199 1.380110 32 H 5.183493 5.182826 5.782358 6.348294 6.342703 33 H 3.340239 4.224861 4.646639 4.370502 3.508225 34 H 3.183016 3.590408 4.972397 5.854282 5.615973 35 H 2.705438 3.936473 4.874057 4.942965 4.030483 36 H 7.235970 8.264007 9.534048 9.935017 9.104298 37 H 8.304203 9.142915 10.501429 11.113283 10.441477 38 H 10.027496 10.649644 12.032245 12.824590 12.320966 39 H 8.147531 8.229556 9.529036 10.638372 10.582106 40 H 5.892437 6.152748 7.500104 8.492487 8.311949 41 H 2.140567 1.078112 2.142557 3.396468 3.861432 42 H 3.895370 3.394929 2.139103 1.079619 2.158967 43 H 3.399962 3.862727 3.372343 2.159775 1.079916 44 H 2.887011 4.182730 5.160534 5.220507 4.249728 45 H 3.444928 4.433608 5.670267 6.125477 5.453000 46 H 3.359183 3.616828 4.722791 5.487913 5.324352 47 H 3.998257 4.617602 5.529444 5.916082 5.449250 48 H 2.664536 3.043432 3.800997 4.218029 3.951746 31 32 33 34 35 31 C 0.000000 32 H 5.784926 0.000000 33 H 2.897890 4.150035 0.000000 34 H 4.418030 5.319472 5.200112 0.000000 35 H 2.795799 7.020206 4.412449 3.510863 0.000000 36 H 7.755277 9.303827 8.052719 5.284459 5.196719 37 H 9.066085 9.275694 9.017932 5.699313 6.814723 38 H 10.967981 10.217536 10.811877 7.063302 8.930253 39 H 9.418682 8.366542 9.793576 5.001656 8.048072 40 H 7.106829 7.202832 7.770105 2.753663 5.593353 41 H 3.357589 5.080158 4.917399 3.149792 4.415068 42 H 3.376613 7.039592 5.143388 6.903033 5.941014 43 H 2.128565 7.028481 3.755592 6.533559 4.520536 44 H 2.960267 5.149506 2.562769 3.526831 2.457738 45 H 4.132077 4.662042 3.720873 2.376757 3.251339 46 H 4.351159 7.430379 6.361097 2.581168 3.053565 47 H 4.501220 8.586113 6.690168 3.872760 2.513861 48 H 3.199961 7.619245 5.749623 3.675969 2.478450 36 37 38 39 40 36 H 0.000000 37 H 2.283527 0.000000 38 H 4.694986 2.453448 0.000000 39 H 6.291110 4.941749 4.287088 0.000000 40 H 4.752823 4.282705 4.941461 2.469766 0.000000 41 H 8.189369 8.841185 10.147771 7.409344 5.483205 42 H 10.990036 12.191786 13.895922 11.621785 9.513965 43 H 9.595164 11.060937 13.042083 11.528000 9.219979 44 H 5.530447 6.675785 8.660047 8.024351 5.823710 45 H 4.820606 5.442228 7.169104 6.360965 4.323184 46 H 5.807039 6.822090 8.376491 6.278671 3.953198 47 H 5.430795 6.959979 8.834550 7.472905 5.096824 48 H 6.718914 8.081142 9.867303 7.989644 5.618396 41 42 43 44 45 41 H 0.000000 42 H 4.275928 0.000000 43 H 4.940800 2.519933 0.000000 44 H 4.640669 6.229934 4.702389 0.000000 45 H 4.474395 7.182397 6.118840 1.768791 0.000000 46 H 3.382023 6.440490 6.187210 4.648653 4.319715 47 H 4.731606 6.820510 6.074857 4.775411 4.899777 48 H 3.324449 5.108100 4.707135 4.427836 4.770884 46 47 48 46 H 0.000000 47 H 1.770494 0.000000 48 H 1.767593 1.767883 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393420 0.0703520 0.0656438 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.7054656189 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.6656430749 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65150.chk" B after Tr= 0.000005 -0.000004 0.000004 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 2684 2543. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 1305 831. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54787844 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 -0.000000186 0.000000500 -0.000000571 2 9 0.000000998 0.000001035 0.000000239 3 9 0.000001022 0.000000765 0.000000451 4 8 0.000000141 0.000000003 0.000000082 5 7 0.000000611 0.000000034 0.000000688 6 7 0.000000779 -0.000000539 0.000000949 7 7 0.000001212 -0.000000302 0.000001321 8 7 -0.000000383 -0.000000059 -0.000000462 9 7 -0.000002055 -0.000002313 -0.000000486 10 6 0.000000996 -0.000000436 0.000001152 11 6 0.000001169 0.000000138 0.000000951 12 6 0.000000498 0.000000079 0.000000318 13 6 0.000000288 0.000000392 0.000000077 14 6 0.000000119 0.000000666 -0.000000284 15 6 -0.000000091 0.000000833 -0.000000537 16 6 -0.000000395 0.000000409 -0.000000560 17 6 -0.000000698 0.000000074 -0.000000637 18 6 -0.000000780 -0.000000296 -0.000000314 19 6 -0.000002028 -0.000001845 -0.000000667 20 6 -0.000001009 -0.000000659 -0.000000542 21 6 -0.000001256 -0.000000883 -0.000000621 22 6 -0.000001455 -0.000001354 -0.000000575 23 6 -0.000001507 -0.000001546 -0.000000492 24 6 -0.000001387 -0.000001275 -0.000000425 25 6 -0.000001072 -0.000000876 -0.000000420 26 6 0.000000691 0.000000659 0.000000180 27 6 0.000000669 0.000000565 0.000000318 28 6 0.000001003 0.000000833 0.000000384 29 6 0.000001298 0.000001189 0.000000466 30 6 0.000001265 0.000001243 0.000000472 31 6 0.000000985 0.000000989 0.000000281 32 1 0.000000971 -0.000000839 0.000001421 33 1 0.000001326 0.000000417 0.000000939 34 1 -0.000000132 -0.000000144 -0.000000034 35 1 0.000000326 0.000000865 -0.000000246 36 1 -0.000000826 -0.000000040 -0.000000755 37 1 -0.000001193 -0.000000759 -0.000000606 38 1 -0.000001694 -0.000001509 -0.000000613 39 1 -0.000001426 -0.000001407 -0.000000420 40 1 -0.000000912 -0.000000668 -0.000000451 41 1 0.000000473 0.000000303 0.000000253 42 1 0.000001548 0.000001388 0.000000549 43 1 0.000001521 0.000001515 0.000000462 44 1 0.000000615 0.000000365 0.000000322 45 1 0.000000223 -0.000000155 0.000000336 46 1 -0.000000245 0.000000555 -0.000000581 47 1 -0.000000210 0.000001048 -0.000000838 48 1 0.000000195 0.000001043 -0.000000480 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002313 RMS 0.000000860 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 0.000000035 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= -2.27D-12 DEPred=-1.74D-12 R= 1.31D+00 Trust test= 1.31D+00 RLast= 2.74D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 0 Eigenvalues --- 0.00173 0.00196 0.00310 0.00371 0.00691 Eigenvalues --- 0.00860 0.01142 0.01376 0.01700 0.01776 Eigenvalues --- 0.01839 0.01878 0.01945 0.02113 0.02127 Eigenvalues --- 0.02183 0.02194 0.02222 0.02231 0.02237 Eigenvalues --- 0.02247 0.02257 0.02267 0.02281 0.02296 Eigenvalues --- 0.02310 0.02319 0.02320 0.02335 0.02404 Eigenvalues --- 0.02503 0.02589 0.02658 0.03770 0.04565 Eigenvalues --- 0.04861 0.05001 0.05392 0.05463 0.05590 Eigenvalues --- 0.05706 0.06019 0.06601 0.06758 0.07133 Eigenvalues --- 0.07617 0.08081 0.08322 0.09526 0.12798 Eigenvalues --- 0.15292 0.15551 0.15887 0.15922 0.15996 Eigenvalues --- 0.16001 0.16001 0.16003 0.16006 0.16021 Eigenvalues --- 0.16031 0.16130 0.16233 0.16700 0.17182 Eigenvalues --- 0.19021 0.19625 0.20968 0.22059 0.22245 Eigenvalues --- 0.22712 0.23006 0.23139 0.23777 0.24111 Eigenvalues --- 0.24488 0.24647 0.24897 0.25001 0.25008 Eigenvalues --- 0.25607 0.25786 0.26023 0.26425 0.27438 Eigenvalues --- 0.29720 0.29863 0.30634 0.30965 0.32535 Eigenvalues --- 0.33769 0.34294 0.34803 0.34988 0.35047 Eigenvalues --- 0.35136 0.35329 0.35526 0.35894 0.35955 Eigenvalues --- 0.35992 0.36022 0.36034 0.36084 0.36179 Eigenvalues --- 0.36504 0.36575 0.36637 0.37341 0.38356 Eigenvalues --- 0.39233 0.41306 0.41933 0.42929 0.43212 Eigenvalues --- 0.43499 0.44250 0.46140 0.46472 0.47200 Eigenvalues --- 0.47266 0.47540 0.48007 0.48353 0.48635 Eigenvalues --- 0.48856 0.50051 0.51082 0.52332 0.52822 Eigenvalues --- 0.53079 0.53695 0.54955 0.56202 0.60955 Eigenvalues --- 0.64658 0.68365 1.29424 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 217 216 215 214 213 212 211 210 209 208 RFO step: Lambda=-2.19835073D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72891029D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004075 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27545 -0.00000 0.00000 -0.00000 -0.00000 3.27545 R2 3.23734 0.00000 0.00000 0.00000 0.00000 3.23734 R3 2.56532 -0.00000 0.00000 -0.00000 -0.00000 2.56532 R4 2.53478 0.00000 0.00000 0.00000 0.00000 2.53478 R5 2.65006 0.00000 0.00000 0.00000 0.00000 2.65006 R6 1.83392 0.00000 0.00000 -0.00000 -0.00000 1.83392 R7 2.54774 0.00000 0.00000 0.00000 0.00000 2.54775 R8 2.54093 -0.00000 0.00000 -0.00000 -0.00000 2.54093 R9 2.72097 0.00000 0.00000 0.00000 0.00000 2.72097 R10 2.49165 0.00000 0.00000 -0.00000 -0.00000 2.49165 R11 2.56303 -0.00000 0.00000 -0.00000 -0.00000 2.56303 R12 2.48691 -0.00000 0.00000 -0.00000 -0.00000 2.48691 R13 2.45779 0.00000 0.00000 0.00000 0.00000 2.45779 R14 2.60049 0.00000 0.00000 0.00000 0.00000 2.60049 R15 2.18994 0.00000 0.00000 0.00000 0.00000 2.18994 R16 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R17 2.03596 -0.00000 0.00000 -0.00000 -0.00000 2.03596 R18 2.92436 0.00000 0.00000 -0.00000 -0.00000 2.92436 R19 2.05397 -0.00000 0.00000 0.00000 0.00000 2.05397 R20 2.05527 0.00000 0.00000 0.00000 0.00000 2.05527 R21 2.95011 0.00000 0.00000 0.00000 0.00000 2.95011 R22 2.86655 -0.00000 0.00000 -0.00000 -0.00000 2.86655 R23 2.88940 0.00000 0.00000 -0.00000 -0.00000 2.88940 R24 2.83308 -0.00000 0.00000 -0.00000 -0.00000 2.83308 R25 2.06002 -0.00000 0.00000 -0.00000 -0.00000 2.06002 R26 2.05621 0.00000 0.00000 -0.00000 -0.00000 2.05621 R27 2.05719 -0.00000 0.00000 -0.00000 -0.00000 2.05719 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58350 -0.00000 0.00000 -0.00000 -0.00000 2.58350 R30 2.03345 -0.00000 0.00000 0.00000 0.00000 2.03345 R31 2.77062 -0.00000 0.00000 -0.00000 -0.00000 2.77062 R32 2.69818 -0.00000 0.00000 -0.00000 -0.00000 2.69818 R33 2.64210 -0.00000 0.00000 -0.00000 -0.00000 2.64210 R34 2.64100 -0.00000 0.00000 -0.00000 -0.00000 2.64100 R35 2.61008 0.00000 0.00000 0.00000 0.00000 2.61008 R36 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 R37 2.64216 -0.00000 0.00000 -0.00000 -0.00000 2.64216 R38 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R39 2.63992 -0.00000 0.00000 0.00000 0.00000 2.63992 R40 2.61246 -0.00000 0.00000 -0.00000 -0.00000 2.61246 R41 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R42 2.04052 0.00000 0.00000 0.00000 0.00000 2.04052 R43 2.62831 -0.00000 0.00000 -0.00000 -0.00000 2.62831 R44 2.62607 -0.00000 0.00000 0.00000 0.00000 2.62607 R45 2.61276 0.00000 0.00000 0.00000 0.00000 2.61276 R46 2.03734 0.00000 0.00000 0.00000 0.00000 2.03734 R47 2.61238 0.00000 0.00000 -0.00000 -0.00000 2.61238 R48 2.62243 0.00000 0.00000 0.00000 0.00000 2.62243 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60803 -0.00000 0.00000 -0.00000 -0.00000 2.60803 R51 2.04075 -0.00000 0.00000 0.00000 0.00000 2.04075 A1 1.56128 0.00000 0.00000 0.00000 0.00000 1.56128 A2 1.86094 0.00000 0.00000 0.00000 0.00000 1.86094 A3 1.91584 -0.00000 0.00000 -0.00000 -0.00000 1.91584 A4 2.12337 0.00000 0.00000 -0.00000 -0.00000 2.12337 A5 2.24138 -0.00000 0.00000 -0.00000 -0.00000 2.24138 A6 1.78269 -0.00000 0.00000 -0.00000 -0.00000 1.78269 A7 1.78443 0.00000 0.00000 0.00000 0.00000 1.78443 A8 1.95915 0.00000 0.00000 -0.00000 -0.00000 1.95915 A9 2.01394 -0.00000 0.00000 0.00000 0.00000 2.01394 A10 2.12032 -0.00000 0.00000 -0.00000 -0.00000 2.12032 A11 2.14890 0.00000 0.00000 0.00000 0.00000 2.14890 A12 1.92785 -0.00000 0.00000 -0.00000 -0.00000 1.92785 A13 2.13772 0.00000 0.00000 0.00000 0.00000 2.13772 A14 2.21756 -0.00000 0.00000 -0.00000 -0.00000 2.21756 A15 1.97336 0.00000 0.00000 0.00000 0.00000 1.97336 A16 1.88252 -0.00000 0.00000 -0.00000 -0.00000 1.88252 A17 1.88178 -0.00000 0.00000 -0.00000 -0.00000 1.88178 A18 1.92858 -0.00000 0.00000 -0.00000 -0.00000 1.92858 A19 1.89594 -0.00000 0.00000 -0.00000 -0.00000 1.89594 A20 1.90001 0.00000 0.00000 -0.00000 -0.00000 1.90001 A21 1.91750 0.00000 0.00000 -0.00000 -0.00000 1.91750 A22 1.92777 0.00000 0.00000 -0.00000 -0.00000 1.92777 A23 1.86460 -0.00000 0.00000 0.00000 0.00000 1.86460 A24 1.90197 -0.00000 0.00000 -0.00000 -0.00000 1.90196 A25 1.93874 0.00000 0.00000 0.00000 0.00000 1.93874 A26 1.91326 0.00000 0.00000 0.00000 0.00000 1.91326 A27 1.93988 0.00000 0.00000 0.00000 0.00000 1.93988 A28 1.91813 -0.00000 0.00000 -0.00000 -0.00000 1.91813 A29 1.87935 -0.00000 0.00000 0.00000 0.00000 1.87935 A30 1.91655 -0.00000 0.00000 0.00000 0.00000 1.91655 A31 1.91307 -0.00000 0.00000 0.00000 0.00000 1.91307 A32 1.89601 0.00000 0.00000 0.00000 0.00000 1.89601 A33 1.91589 0.00000 0.00000 0.00000 0.00000 1.91589 A34 1.92905 -0.00000 0.00000 -0.00000 -0.00000 1.92905 A35 1.92775 0.00000 0.00000 0.00000 0.00000 1.92775 A36 1.89987 -0.00000 0.00000 -0.00000 -0.00000 1.89987 A37 1.89543 -0.00000 0.00000 -0.00000 -0.00000 1.89542 A38 1.89522 0.00000 0.00000 0.00000 0.00000 1.89522 A39 1.98525 -0.00000 0.00000 0.00000 0.00000 1.98525 A40 2.14614 0.00000 0.00000 0.00000 0.00000 2.14614 A41 2.15178 -0.00000 0.00000 -0.00000 -0.00000 2.15178 A42 1.92914 -0.00000 0.00000 -0.00000 -0.00000 1.92914 A43 2.10859 0.00000 0.00000 0.00000 0.00000 2.10859 A44 2.24521 -0.00000 0.00000 -0.00000 -0.00000 2.24521 A45 1.98990 -0.00000 0.00000 0.00000 0.00000 1.98991 A46 2.08527 -0.00000 0.00000 -0.00000 -0.00000 2.08527 A47 2.20796 0.00000 0.00000 -0.00000 -0.00000 2.20796 A48 2.11620 -0.00000 0.00000 -0.00000 -0.00000 2.11620 A49 2.09149 0.00000 0.00000 -0.00000 -0.00000 2.09149 A50 2.07549 -0.00000 0.00000 0.00000 0.00000 2.07549 A51 2.10841 -0.00000 0.00000 -0.00000 -0.00000 2.10840 A52 2.09659 0.00000 0.00000 -0.00000 -0.00000 2.09659 A53 2.07805 0.00000 0.00000 0.00000 0.00000 2.07806 A54 2.09106 -0.00000 0.00000 -0.00000 -0.00000 2.09106 A55 2.10181 -0.00000 0.00000 0.00000 0.00000 2.10181 A56 2.09028 0.00000 0.00000 0.00000 0.00000 2.09028 A57 2.09400 -0.00000 0.00000 0.00000 0.00000 2.09400 A58 2.09695 -0.00000 0.00000 -0.00000 -0.00000 2.09695 A59 2.09222 0.00000 0.00000 0.00000 0.00000 2.09222 A60 2.09169 0.00000 0.00000 -0.00000 -0.00000 2.09169 A61 2.09049 -0.00000 0.00000 -0.00000 -0.00000 2.09049 A62 2.10100 -0.00000 0.00000 0.00000 0.00000 2.10100 A63 2.10747 0.00000 0.00000 -0.00000 -0.00000 2.10747 A64 2.08015 -0.00000 0.00000 -0.00000 -0.00000 2.08015 A65 2.09555 0.00000 0.00000 0.00000 0.00000 2.09555 A66 2.10180 0.00000 0.00000 0.00000 0.00000 2.10181 A67 2.13590 -0.00000 0.00000 -0.00000 -0.00000 2.13590 A68 2.04547 0.00000 0.00000 0.00000 0.00000 2.04547 A69 2.08975 -0.00000 0.00000 -0.00000 -0.00000 2.08975 A70 2.08893 0.00000 0.00000 -0.00000 -0.00000 2.08893 A71 2.10449 0.00000 0.00000 0.00000 0.00000 2.10449 A72 2.07042 0.00000 0.00000 -0.00000 -0.00000 2.07042 A73 2.07429 0.00000 0.00000 -0.00000 -0.00000 2.07429 A74 2.13847 -0.00000 0.00000 0.00000 0.00000 2.13847 A75 2.06400 -0.00000 0.00000 -0.00000 -0.00000 2.06400 A76 2.09697 -0.00000 0.00000 -0.00000 -0.00000 2.09697 A77 2.12219 0.00000 0.00000 0.00000 0.00000 2.12219 A78 2.07743 -0.00000 0.00000 -0.00000 -0.00000 2.07743 A79 2.12314 0.00000 0.00000 0.00000 0.00000 2.12314 A80 2.08261 0.00000 0.00000 -0.00000 -0.00000 2.08261 A81 2.07537 -0.00000 0.00000 -0.00000 -0.00000 2.07537 A82 2.05636 0.00000 0.00000 0.00000 0.00000 2.05636 A83 2.15123 0.00000 0.00000 -0.00000 -0.00000 2.15123 A84 3.14006 0.00000 0.00000 0.00000 0.00000 3.14006 A85 3.14322 -0.00000 0.00000 -0.00000 -0.00000 3.14321 D1 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00011 D2 3.13485 0.00000 0.00000 0.00001 0.00001 3.13486 D3 0.00582 -0.00000 0.00000 -0.00000 -0.00000 0.00582 D4 -3.11403 -0.00000 0.00000 0.00000 0.00000 -3.11403 D5 1.19292 -0.00000 0.00000 0.00001 0.00001 1.19293 D6 -0.90579 0.00000 0.00000 0.00001 0.00001 -0.90578 D7 -2.98557 -0.00000 0.00000 0.00001 0.00001 -2.98556 D8 0.00637 -0.00000 0.00000 0.00000 0.00000 0.00637 D9 3.07666 -0.00000 0.00000 -0.00000 -0.00000 3.07665 D10 -0.00848 0.00000 0.00000 -0.00000 -0.00000 -0.00848 D11 -3.13962 0.00000 0.00000 -0.00000 -0.00000 -3.13962 D12 -3.07259 0.00000 0.00000 0.00000 0.00000 -3.07259 D13 0.07945 0.00000 0.00000 0.00000 0.00000 0.07946 D14 -1.38410 -0.00000 0.00000 -0.00000 -0.00000 -1.38410 D15 2.76128 -0.00000 0.00000 -0.00000 -0.00000 2.76128 D16 0.71209 0.00000 0.00000 -0.00000 -0.00000 0.71209 D17 1.67181 -0.00000 0.00000 -0.00000 -0.00000 1.67180 D18 -0.46600 -0.00000 0.00000 -0.00000 -0.00000 -0.46600 D19 -2.51518 0.00000 0.00000 -0.00000 -0.00000 -2.51519 D20 -0.00246 -0.00000 0.00000 -0.00000 -0.00000 -0.00246 D21 3.13093 -0.00000 0.00000 -0.00000 -0.00000 3.13092 D22 -0.00238 0.00000 0.00000 0.00000 0.00000 -0.00238 D23 -3.13562 0.00000 0.00000 0.00000 0.00000 -3.13562 D24 0.00638 -0.00000 0.00000 -0.00000 -0.00000 0.00638 D25 3.13693 -0.00000 0.00000 -0.00000 -0.00000 3.13693 D26 -0.00567 -0.00000 0.00000 -0.00000 -0.00000 -0.00567 D27 -3.14060 -0.00000 0.00000 -0.00001 -0.00001 -3.14061 D28 0.01041 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 -0.00000 -0.00000 -0.01415 D103 -0.00351 0.00000 0.00000 -0.00000 -0.00000 -0.00351 D104 3.13152 -0.00000 0.00000 -0.00000 -0.00000 3.13152 D105 0.03078 -0.00000 0.00000 -0.00000 -0.00000 0.03077 D106 -3.13430 -0.00000 0.00000 -0.00000 -0.00000 -3.13430 D107 -3.11499 -0.00000 0.00000 0.00000 0.00000 -3.11498 D108 0.00313 0.00000 0.00000 0.00000 0.00000 0.00313 D109 -3.14026 -0.00000 0.00000 -0.00000 -0.00000 -3.14026 D110 -0.00066 -0.00000 0.00000 0.00000 0.00000 -0.00066 D111 0.00795 0.00000 0.00000 0.00000 0.00000 0.00795 D112 -3.13564 0.00000 0.00000 0.00000 0.00000 -3.13564 D113 -3.13826 0.00000 0.00000 0.00000 0.00000 -3.13826 D114 -0.00363 0.00000 0.00000 0.00000 0.00000 -0.00363 D115 0.00534 -0.00000 0.00000 -0.00000 -0.00000 0.00533 D116 3.13996 -0.00000 0.00000 -0.00000 -0.00000 3.13996 D117 -0.00564 0.00000 0.00000 0.00000 0.00000 -0.00564 D118 3.13151 0.00000 0.00000 -0.00000 -0.00000 3.13151 D119 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D120 -0.00302 0.00000 0.00000 -0.00000 -0.00000 -0.00302 D121 3.11986 0.00000 0.00000 -0.00000 -0.00000 3.11986 D122 0.00151 -0.00000 0.00000 -0.00000 -0.00000 0.00151 D123 -0.01739 0.00000 0.00000 -0.00000 -0.00000 -0.01739 D124 -3.13574 -0.00000 0.00000 0.00000 0.00000 -3.13574 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 0.000041 0.000004 NO Predicted change in Energy=-1.431823D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901145 8.086294 6.690737 2 9 0 -1.728373 11.014376 3.034126 3 9 0 2.309240 9.219949 -0.088453 4 8 0 1.183027 8.321564 4.465793 5 7 0 1.082097 11.276538 4.991512 6 7 0 2.353295 11.065674 5.388072 7 7 0 2.189103 12.999843 4.228907 8 7 0 -0.473190 7.322535 6.508628 9 7 0 3.562753 4.012981 12.045123 10 6 0 2.973039 12.125797 4.907898 11 6 0 1.006458 12.426899 4.299479 12 6 0 0.044184 10.308590 5.234526 13 6 0 0.064050 9.132852 4.228538 14 6 0 -1.251565 8.307415 4.386443 15 6 0 -1.243527 7.077576 3.477988 16 6 0 -1.419507 7.883122 5.814510 17 6 0 -2.169785 7.365908 8.062217 18 6 0 -0.873567 7.026033 7.791395 19 6 0 2.812857 4.525963 11.325763 20 6 0 0.072006 6.389151 8.713280 21 6 0 -0.186722 6.321763 10.085616 22 6 0 0.705729 5.710495 10.944439 23 6 0 1.886737 5.156817 10.440905 24 6 0 2.159050 5.224990 9.072413 25 6 0 1.257272 5.835919 8.221092 26 6 0 0.181202 9.636756 2.802573 27 6 0 1.215633 9.197576 1.983113 28 6 0 1.303586 9.659262 0.682834 29 6 0 0.394442 10.553037 0.148337 30 6 0 -0.638785 11.002661 0.958323 31 6 0 -0.723227 10.538853 2.255418 32 1 0 4.028613 12.277128 5.059661 33 1 0 0.081373 12.794392 3.887262 34 1 0 1.035051 7.887701 5.321172 35 1 0 -2.084293 8.956768 4.115791 36 1 0 -2.728240 7.215790 8.969679 37 1 0 -1.085707 6.764871 10.490644 38 1 0 0.501061 5.664440 12.004129 39 1 0 3.072586 4.797643 8.685238 40 1 0 1.460712 5.884168 7.161730 41 1 0 1.945494 8.504573 2.369605 42 1 0 0.500683 10.889586 -0.871969 43 1 0 -1.373831 11.707984 0.599931 44 1 0 -0.910525 10.826672 5.195702 45 1 0 0.187953 9.910936 6.236566 46 1 0 -0.383974 6.452757 3.711926 47 1 0 -2.151508 6.493592 3.618074 48 1 0 -1.181172 7.376822 2.433270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829065 0.000000 3 F 8.625004 5.410432 0.000000 4 O 4.656843 4.216297 4.776673 0.000000 5 N 5.378777 3.434943 5.616181 3.003072 0.000000 6 N 6.179222 4.712081 5.779357 3.122542 1.348209 7 N 7.490941 4.551505 5.739480 4.791096 2.185591 8 N 2.551755 5.222772 7.406995 2.813235 4.511618 9 N 9.329700 12.578299 13.263011 9.037324 10.424315 10 C 7.348615 5.181655 5.817912 4.227504 2.074583 11 C 6.310969 3.328008 5.588892 4.112495 1.344604 12 C 3.966624 2.912362 5.886401 2.415820 1.439876 13 C 3.993756 2.859988 4.866710 1.402351 2.492777 14 C 2.842495 3.063290 5.791091 2.435926 3.824628 15 C 3.753260 3.991301 5.470961 2.900246 5.032948 16 C 1.733293 4.198892 7.108841 2.963858 4.295419 17 C 1.713126 6.227990 9.483277 5.008881 5.941127 18 C 2.539030 6.266514 8.776989 4.119176 5.452593 19 C 8.173692 11.466191 12.351982 8.007629 9.417459 20 C 3.976255 7.542338 9.512578 4.796847 6.225624 21 C 4.691147 8.609345 10.869268 6.120280 7.218697 22 C 6.062009 9.830009 11.688123 7.001311 8.158421 23 C 6.750512 10.111399 11.294022 6.798000 8.233730 24 C 6.282118 9.224422 9.995185 5.635809 7.377995 25 C 4.969769 7.914235 9.033650 4.504022 6.329392 26 C 5.198328 2.365994 3.613904 2.345141 2.879576 27 C 6.351735 3.615600 2.342618 2.632899 3.659288 28 C 7.499926 4.069113 1.341349 4.014318 4.607532 29 C 7.729729 3.612056 2.345132 4.923592 4.944964 30 C 6.817920 2.344418 3.600646 4.775942 4.393525 31 C 5.516378 1.357507 4.053282 3.665506 3.359998 32 H 8.261056 6.232192 6.229419 4.908821 3.112520 33 H 6.238675 2.677961 5.791920 4.642686 2.127134 34 H 4.172383 4.758486 5.715110 0.970468 3.405159 35 H 2.838189 2.351687 6.086712 3.346845 4.021723 36 H 2.445660 7.117569 10.556639 6.066774 6.843549 37 H 4.413759 8.606450 11.378505 6.623389 7.436059 38 H 6.758144 10.679567 12.733487 8.021964 9.000558 39 H 7.104838 9.676366 9.854803 5.813103 7.718921 40 H 4.908868 7.316175 8.025746 3.645009 5.825020 41 H 6.506692 4.498666 2.585754 2.238046 3.911987 42 H 8.753593 4.499093 2.583111 5.962552 5.904929 43 H 7.248948 2.555797 4.497688 5.740231 5.050121 44 H 3.702347 2.318732 6.393022 3.345339 2.052953 45 H 3.616367 3.891723 6.706950 2.579130 2.052930 46 H 4.228227 4.803664 5.417899 2.552694 5.201497 47 H 3.541174 4.577940 6.408560 3.896053 5.934569 48 H 4.646255 3.727232 4.683927 3.257779 5.184089 6 7 8 9 10 6 N 0.000000 7 N 2.260892 0.000000 8 N 4.822422 6.672088 0.000000 9 N 9.773413 11.989322 7.608860 0.000000 10 C 1.318526 1.356297 6.124554 10.821531 0.000000 11 C 2.202711 1.316015 5.755365 11.718517 2.080451 12 C 2.434902 3.585358 3.287481 9.919639 3.462243 13 C 3.212625 4.412422 2.960522 9.977625 4.228648 14 C 4.648255 5.820815 2.465670 10.013751 5.718325 15 C 5.700042 6.886224 3.136591 10.290183 6.731167 16 C 4.954243 6.458873 1.300604 8.866873 6.173873 17 C 6.426318 8.089214 2.300859 7.743878 7.684719 18 C 5.701518 7.599848 1.376120 6.844970 7.008462 19 C 8.845067 11.070731 6.467125 1.158867 9.948474 20 C 6.175043 8.263955 2.455389 5.378910 7.470344 21 C 7.143060 9.194691 3.725379 4.819617 8.395217 22 C 7.890858 10.021646 4.864663 3.500805 9.095968 23 C 7.788671 10.009666 5.071725 2.586678 8.964425 24 C 6.908379 9.160175 4.231002 3.503762 8.101044 25 C 6.047943 8.253948 2.852553 4.823023 7.313254 26 C 3.666688 4.168507 4.417997 11.335187 4.292095 27 C 4.046951 4.521999 5.181524 11.559976 4.496368 28 C 5.021867 4.951592 6.523581 12.887433 5.169336 29 C 5.617359 5.085147 7.186253 13.940732 5.637035 30 C 5.345951 4.762605 6.661579 13.763200 5.468625 31 C 4.422222 4.293343 5.338260 12.521779 4.818342 32 H 2.093362 2.143891 6.849360 10.830966 1.077111 33 H 3.225295 2.145101 6.092644 12.481341 3.138543 34 H 3.441185 5.353398 2.001064 8.161755 4.678467 35 H 5.075271 5.883976 3.315425 10.918080 6.020531 36 H 7.312422 8.950445 3.339673 7.700190 8.550487 37 H 7.507323 9.423832 4.067262 5.621164 8.739566 38 H 8.739355 10.821816 5.822283 3.478930 9.910414 39 H 7.118771 9.376328 4.866749 3.484937 8.245002 40 H 5.548926 7.730772 2.497082 5.636261 6.806235 41 H 3.979533 4.870709 4.937485 10.789141 4.540049 42 H 6.530795 5.772597 8.255028 14.950425 6.406842 43 H 6.101666 5.247177 7.413233 14.648390 6.134202 44 H 3.278208 3.907052 3.767494 10.646650 4.105195 45 H 2.596549 4.192451 2.685321 8.939490 3.798378 46 H 5.619708 7.053533 2.930191 9.537889 6.699498 47 H 6.658084 7.845083 3.443719 10.479568 7.723106 48 H 5.901775 6.797164 4.136754 11.234232 6.777464 11 12 13 14 15 11 C 0.000000 12 C 2.507492 0.000000 13 C 3.426939 1.547503 0.000000 14 C 4.698550 2.530397 1.561129 0.000000 15 C 5.861104 3.896547 2.548969 1.529006 0.000000 16 C 5.369035 2.891655 2.505609 1.499202 2.477742 17 C 7.061185 4.642937 4.775898 3.903957 4.685748 18 C 6.700547 4.260872 4.244027 3.657667 4.329551 19 C 10.726441 8.843500 8.896627 8.886680 9.195246 20 C 7.537190 5.240658 5.257459 4.914581 5.441768 21 C 8.495631 6.283405 6.501575 6.128400 6.734155 22 C 9.452831 7.360926 7.564894 7.319995 7.836862 23 C 9.557515 7.552625 7.597667 7.512105 7.872107 24 C 8.716471 6.711559 6.566852 6.564447 6.804939 25 C 7.673524 5.513251 5.313571 5.206447 5.503884 26 C 3.272106 2.526763 1.516911 2.515673 3.005901 27 C 3.979678 3.630198 2.524335 3.557450 3.574426 28 C 4.563795 4.767140 3.792832 4.698192 4.578840 29 C 4.595422 5.104092 4.332911 5.070867 5.084127 30 C 3.987306 4.385670 3.832032 4.403618 4.703266 31 C 3.276387 3.084968 2.547517 3.130451 3.707537 32 H 3.119893 4.447628 5.127864 6.640190 7.571822 33 H 1.077384 2.827670 3.677450 4.707320 5.882588 34 H 4.652847 2.617255 1.920181 2.505692 3.040649 35 H 4.650623 2.758515 2.158494 1.090113 2.155236 36 H 7.931860 5.585975 5.826700 4.937436 5.690532 37 H 8.646748 6.439051 6.792883 6.298272 7.021399 38 H 10.263913 8.222189 8.525297 8.251434 8.816781 39 H 9.039321 7.172808 6.907062 7.035370 7.137393 40 H 7.155848 5.029530 4.594370 4.575019 4.723038 41 H 4.471112 3.882941 2.718491 3.785193 3.665336 42 H 5.418765 6.151035 5.412202 6.114644 6.041176 43 H 4.457496 5.044655 4.676066 5.090824 5.453519 44 H 2.653067 1.086915 2.180419 2.667933 4.137288 45 H 3.279074 1.087603 2.157068 2.840149 4.205569 46 H 6.161890 4.167623 2.765958 2.155793 1.088097 47 H 6.755827 4.689156 3.499580 2.165697 1.088619 48 H 5.811346 4.236012 2.803071 2.164681 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.425410 0.000000 18 C 2.222775 1.367128 0.000000 19 C 7.717339 6.598693 5.686108 0.000000 20 C 3.586004 2.530526 1.466151 4.220048 0.000000 21 C 4.711682 3.019424 2.496237 3.709493 1.398137 22 C 5.962643 4.395018 3.763842 2.447143 2.416661 23 C 6.306149 5.195537 4.258303 1.427813 2.792236 24 C 5.521382 4.933846 3.752536 2.448201 2.416609 25 C 4.140993 3.756438 2.478202 3.711443 1.397559 26 C 3.835266 6.192555 5.728592 10.280593 6.745022 27 C 4.832324 7.195246 6.543432 10.566939 7.381754 28 C 6.074867 8.472253 7.887049 11.912204 8.757767 29 C 6.521071 8.908565 8.512575 12.927072 9.528912 30 C 5.824397 8.126207 7.909461 12.702176 9.051467 31 C 4.494981 6.773405 6.558167 11.442460 7.717280 32 H 7.039822 8.459052 7.685554 10.041049 7.979470 33 H 5.485207 7.208772 7.030514 11.452477 8.019828 34 H 2.503648 4.249301 3.238410 7.107531 3.831384 35 H 2.116673 4.255869 4.324774 9.777414 5.690272 36 H 3.480404 1.076056 2.205487 6.594699 2.930947 37 H 4.819558 2.726487 2.720139 4.572629 2.154179 38 H 6.850001 5.056390 4.635802 2.664717 3.396908 39 H 6.159558 5.870826 4.619178 2.667142 3.396641 40 H 3.755859 4.023299 2.673797 4.583905 2.142620 41 H 4.855594 7.116031 6.287209 9.838416 6.944579 42 H 7.578585 9.968318 9.584857 13.950861 10.597862 43 H 6.467108 8.670229 8.595818 13.570308 9.808510 44 H 3.050652 4.666855 4.602592 9.546736 5.747201 45 H 2.621848 3.920344 3.444849 7.860534 4.307032 46 H 2.745748 4.790406 4.148544 8.479551 5.022501 47 H 2.700176 4.528981 4.396957 9.376830 5.560220 48 H 3.427233 5.715113 5.378400 10.156580 6.479544 21 22 23 24 25 21 C 0.000000 22 C 1.381194 0.000000 23 C 2.404696 1.398172 0.000000 24 C 2.780672 2.419160 1.396987 0.000000 25 C 2.407824 2.781466 2.405197 1.382456 0.000000 26 C 8.010447 9.054317 9.017917 7.917478 6.705568 27 C 8.711341 9.629388 9.397466 8.181055 7.086244 28 C 10.088223 11.011392 10.762529 9.527834 8.452540 29 C 10.816235 11.836509 11.716786 10.542346 9.389624 30 C 10.267553 11.381444 11.422413 10.346392 9.112523 31 C 8.909752 10.042612 10.138068 9.111316 7.850429 32 H 8.859777 9.422996 9.178467 8.326470 7.691823 33 H 8.965846 10.018741 10.224584 9.407358 8.281616 34 H 5.161862 6.039024 5.864704 4.735527 3.559315 35 H 6.795796 8.059340 8.379486 7.516664 6.144856 36 H 2.916147 4.237657 5.263258 5.278204 4.283542 37 H 1.081002 2.127647 3.379902 3.861484 3.391662 38 H 2.141451 1.080256 2.149756 3.396617 3.861688 39 H 3.860971 3.396955 2.148863 1.080315 2.142152 40 H 3.384470 3.861224 3.385782 2.138434 1.079798 41 H 8.297459 9.103388 8.738238 7.465180 6.468018 42 H 11.891434 12.903198 12.758013 11.564106 10.430519 43 H 10.972640 12.136857 12.263517 11.238034 9.974264 44 H 6.688001 7.863557 8.214870 7.471949 6.225749 45 H 5.276147 6.330551 6.569930 5.821112 4.656990 46 H 6.378087 7.351711 7.219055 6.058812 4.838053 47 H 6.761583 7.902700 8.040236 7.066828 5.765421 48 H 7.788484 8.875644 8.857918 7.737292 6.466783 26 27 28 29 30 26 C 0.000000 27 C 1.390842 0.000000 28 C 2.398655 1.382612 0.000000 29 C 2.816027 2.424465 1.382412 0.000000 30 C 2.437074 2.783414 2.377692 1.387731 0.000000 31 C 1.389658 2.373258 2.711950 2.385199 1.380110 32 H 5.183492 5.182822 5.782353 6.348290 6.342700 33 H 3.340237 4.224857 4.646634 4.370497 3.508221 34 H 3.183017 3.590407 4.972396 5.854282 5.615973 35 H 2.705438 3.936473 4.874056 4.942964 4.030481 36 H 7.235961 8.264002 9.534044 9.935011 9.104287 37 H 8.304169 9.142883 10.501399 11.113251 10.441444 38 H 10.027474 10.649621 12.032223 12.824568 12.320945 39 H 8.147568 8.229591 9.529070 10.638406 10.582142 40 H 5.892480 6.152789 7.500142 8.492523 8.311986 41 H 2.140567 1.078112 2.142557 3.396468 3.861432 42 H 3.895370 3.394929 2.139103 1.079619 2.158967 43 H 3.399962 3.862728 3.372343 2.159775 1.079916 44 H 2.887011 4.182730 5.160534 5.220508 4.249729 45 H 3.444928 4.433607 5.670266 6.125476 5.453000 46 H 3.359196 3.616845 4.722810 5.487931 5.324367 47 H 3.998257 4.617604 5.529447 5.916082 5.449249 48 H 2.664535 3.043429 3.800997 4.218034 3.951753 31 32 33 34 35 31 C 0.000000 32 H 5.784925 0.000000 33 H 2.897887 4.150035 0.000000 34 H 4.418031 5.319480 5.200116 0.000000 35 H 2.795797 7.020207 4.412447 3.510863 0.000000 36 H 7.755265 9.303787 8.052682 5.284451 5.196721 37 H 9.066051 9.275604 9.017863 5.699281 6.814715 38 H 10.967960 10.217480 10.811840 7.063282 8.930250 39 H 9.418719 8.366690 9.793668 5.001695 8.048079 40 H 7.106868 7.202968 7.770194 2.753722 5.593360 41 H 3.357589 5.080153 4.917395 3.149791 4.415068 42 H 3.376613 7.039588 5.143382 6.903032 5.941013 43 H 2.128565 7.028479 3.755589 6.533559 4.520533 44 H 2.960268 5.149506 2.562771 3.526834 2.457739 45 H 4.132077 4.662043 3.720874 2.376762 3.251342 46 H 4.351171 7.430385 6.361102 2.581157 3.053565 47 H 4.501218 8.586114 6.690164 3.872756 2.513857 48 H 3.199966 7.619238 5.749624 3.675952 2.478454 36 37 38 39 40 36 H 0.000000 37 H 2.283545 0.000000 38 H 4.694993 2.453450 0.000000 39 H 6.291100 4.941749 4.287088 0.000000 40 H 4.752811 4.282704 4.941461 2.469768 0.000000 41 H 8.189367 8.841155 10.147748 7.409378 5.483247 42 H 10.990030 12.191755 13.895900 11.621818 9.513999 43 H 9.595151 11.060904 13.042062 11.528037 9.220015 44 H 5.530413 6.675727 8.660017 8.024415 5.823777 45 H 4.820571 5.442161 7.169069 6.361043 4.323275 46 H 5.807045 6.822087 8.376477 6.278618 3.953139 47 H 5.430826 6.960010 8.834564 7.472854 5.096766 48 H 6.718929 8.081144 9.867295 7.989602 5.618355 41 42 43 44 45 41 H 0.000000 42 H 4.275929 0.000000 43 H 4.940800 2.519934 0.000000 44 H 4.640669 6.229935 4.702390 0.000000 45 H 4.474393 7.182396 6.118840 1.768791 0.000000 46 H 3.382040 6.440509 6.187224 4.648654 4.319712 47 H 4.731611 6.820511 6.074854 4.775409 4.899777 48 H 3.324442 5.108106 4.707144 4.427838 4.770880 46 47 48 46 H 0.000000 47 H 1.770494 0.000000 48 H 1.767592 1.767883 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393426 0.0703518 0.0656439 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.7056990095 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.6658764548 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65150.chk" B after Tr= 0.000008 0.000016 -0.000019 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 1367 31. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 2.54D-15 for 1367 31. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54787844 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 -0.000000263 0.000000511 -0.000000595 2 9 0.000000972 0.000001064 0.000000252 3 9 0.000000962 0.000000779 0.000000489 4 8 0.000000059 0.000000069 0.000000033 5 7 0.000000816 -0.000000274 0.000000768 6 7 0.000000523 -0.000000450 0.000000901 7 7 0.000001297 -0.000000169 0.000001375 8 7 -0.000000359 -0.000000052 -0.000000421 9 7 -0.000002125 -0.000002312 -0.000000537 10 6 0.000000961 -0.000000492 0.000001115 11 6 0.000001265 0.000000213 0.000000926 12 6 0.000000481 0.000000243 0.000000384 13 6 0.000000368 0.000000137 0.000000092 14 6 0.000000102 0.000000684 -0.000000242 15 6 -0.000000078 0.000000805 -0.000000628 16 6 -0.000000291 0.000000393 -0.000000377 17 6 -0.000000730 0.000000012 -0.000000688 18 6 -0.000000748 -0.000000179 -0.000000501 19 6 -0.000001826 -0.000001873 -0.000000483 20 6 -0.000001007 -0.000000671 -0.000000529 21 6 -0.000001254 -0.000000944 -0.000000493 22 6 -0.000001585 -0.000001307 -0.000000562 23 6 -0.000001576 -0.000001553 -0.000000549 24 6 -0.000001305 -0.000001290 -0.000000448 25 6 -0.000001058 -0.000000816 -0.000000507 26 6 0.000000618 0.000000683 0.000000254 27 6 0.000000686 0.000000586 0.000000262 28 6 0.000001114 0.000000793 0.000000359 29 6 0.000001251 0.000001200 0.000000493 30 6 0.000001296 0.000001275 0.000000378 31 6 0.000001014 0.000000964 0.000000309 32 1 0.000000969 -0.000000835 0.000001396 33 1 0.000001245 0.000000384 0.000000926 34 1 -0.000000141 -0.000000164 0.000000009 35 1 0.000000331 0.000000908 -0.000000276 36 1 -0.000000867 -0.000000012 -0.000000786 37 1 -0.000001184 -0.000000810 -0.000000612 38 1 -0.000001700 -0.000001518 -0.000000625 39 1 -0.000001400 -0.000001398 -0.000000444 40 1 -0.000000899 -0.000000662 -0.000000430 41 1 0.000000463 0.000000279 0.000000233 42 1 0.000001538 0.000001386 0.000000553 43 1 0.000001532 0.000001512 0.000000452 44 1 0.000000595 0.000000372 0.000000346 45 1 0.000000221 -0.000000142 0.000000299 46 1 -0.000000228 0.000000572 -0.000000560 47 1 -0.000000208 0.000001030 -0.000000830 48 1 0.000000149 0.000001070 -0.000000480 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002312 RMS 0.000000860 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 0.000000030 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= 5.05D-11 DEPred=-1.43D-11 R=-3.53D+00 Trust test=-3.53D+00 RLast= 1.14D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 Eigenvalues --- 0.00173 0.00196 0.00310 0.00371 0.00691 Eigenvalues --- 0.00860 0.01142 0.01376 0.01700 0.01776 Eigenvalues --- 0.01839 0.01878 0.01945 0.02113 0.02127 Eigenvalues --- 0.02183 0.02194 0.02222 0.02231 0.02237 Eigenvalues --- 0.02247 0.02257 0.02267 0.02281 0.02296 Eigenvalues --- 0.02310 0.02319 0.02320 0.02335 0.02404 Eigenvalues --- 0.02503 0.02589 0.02658 0.03770 0.04565 Eigenvalues --- 0.04861 0.05001 0.05392 0.05463 0.05590 Eigenvalues --- 0.05706 0.06019 0.06601 0.06758 0.07133 Eigenvalues --- 0.07617 0.08081 0.08322 0.09526 0.12798 Eigenvalues --- 0.15292 0.15551 0.15887 0.15922 0.15996 Eigenvalues --- 0.16001 0.16001 0.16003 0.16006 0.16021 Eigenvalues --- 0.16031 0.16130 0.16233 0.16700 0.17182 Eigenvalues --- 0.19021 0.19625 0.20968 0.22059 0.22245 Eigenvalues --- 0.22712 0.23006 0.23139 0.23777 0.24111 Eigenvalues --- 0.24488 0.24647 0.24897 0.25001 0.25008 Eigenvalues --- 0.25607 0.25786 0.26023 0.26425 0.27438 Eigenvalues --- 0.29720 0.29863 0.30634 0.30965 0.32535 Eigenvalues --- 0.33769 0.34294 0.34803 0.34988 0.35047 Eigenvalues --- 0.35136 0.35329 0.35526 0.35894 0.35955 Eigenvalues --- 0.35992 0.36022 0.36034 0.36084 0.36179 Eigenvalues --- 0.36504 0.36575 0.36637 0.37341 0.38356 Eigenvalues --- 0.39233 0.41306 0.41933 0.42929 0.43212 Eigenvalues --- 0.43499 0.44250 0.46140 0.46472 0.47200 Eigenvalues --- 0.47266 0.47540 0.48007 0.48353 0.48635 Eigenvalues --- 0.48856 0.50051 0.51082 0.52332 0.52822 Eigenvalues --- 0.53079 0.53695 0.54955 0.56202 0.60955 Eigenvalues --- 0.64658 0.68365 1.29424 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 218 217 216 215 214 213 212 211 210 209 RFO step: Lambda=-1.64440755D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72891031D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003608 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27545 -0.00000 0.00000 -0.00000 -0.00000 3.27545 R2 3.23734 -0.00000 0.00000 -0.00000 -0.00000 3.23734 R3 2.56532 0.00000 0.00000 0.00000 0.00000 2.56532 R4 2.53478 -0.00000 0.00000 -0.00000 -0.00000 2.53478 R5 2.65006 -0.00000 0.00000 -0.00000 -0.00000 2.65006 R6 1.83392 0.00000 0.00000 0.00000 0.00000 1.83392 R7 2.54775 -0.00000 0.00000 -0.00000 -0.00000 2.54774 R8 2.54093 0.00000 0.00000 0.00000 0.00000 2.54093 R9 2.72097 -0.00000 0.00000 -0.00000 -0.00000 2.72097 R10 2.49165 0.00000 0.00000 0.00000 0.00000 2.49165 R11 2.56303 -0.00000 0.00000 -0.00000 -0.00000 2.56303 R12 2.48691 -0.00000 0.00000 -0.00000 -0.00000 2.48691 R13 2.45779 0.00000 0.00000 -0.00000 -0.00000 2.45779 R14 2.60049 0.00000 0.00000 0.00000 0.00000 2.60049 R15 2.18994 -0.00000 0.00000 0.00000 0.00000 2.18994 R16 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R17 2.03596 0.00000 0.00000 0.00000 0.00000 2.03596 R18 2.92436 0.00000 0.00000 0.00000 0.00000 2.92436 R19 2.05397 0.00000 0.00000 -0.00000 -0.00000 2.05397 R20 2.05527 0.00000 0.00000 -0.00000 -0.00000 2.05527 R21 2.95011 -0.00000 0.00000 -0.00000 -0.00000 2.95011 R22 2.86655 0.00000 0.00000 0.00000 0.00000 2.86655 R23 2.88940 0.00000 0.00000 0.00000 0.00000 2.88940 R24 2.83308 -0.00000 0.00000 0.00000 0.00000 2.83308 R25 2.06002 -0.00000 0.00000 0.00000 0.00000 2.06002 R26 2.05621 0.00000 0.00000 0.00000 0.00000 2.05621 R27 2.05719 -0.00000 0.00000 -0.00000 -0.00000 2.05719 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58350 0.00000 0.00000 0.00000 0.00000 2.58350 R30 2.03345 -0.00000 0.00000 -0.00000 -0.00000 2.03345 R31 2.77062 0.00000 0.00000 0.00000 0.00000 2.77062 R32 2.69818 0.00000 0.00000 -0.00000 -0.00000 2.69818 R33 2.64210 0.00000 0.00000 0.00000 0.00000 2.64210 R34 2.64100 0.00000 0.00000 0.00000 0.00000 2.64100 R35 2.61008 -0.00000 0.00000 -0.00000 -0.00000 2.61008 R36 2.04280 -0.00000 0.00000 -0.00000 -0.00000 2.04280 R37 2.64216 0.00000 0.00000 0.00000 0.00000 2.64216 R38 2.04139 -0.00000 0.00000 -0.00000 -0.00000 2.04139 R39 2.63992 0.00000 0.00000 -0.00000 -0.00000 2.63992 R40 2.61246 0.00000 0.00000 0.00000 0.00000 2.61246 R41 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R42 2.04052 0.00000 0.00000 -0.00000 -0.00000 2.04052 R43 2.62831 0.00000 0.00000 0.00000 0.00000 2.62831 R44 2.62607 -0.00000 0.00000 -0.00000 -0.00000 2.62607 R45 2.61276 -0.00000 0.00000 -0.00000 -0.00000 2.61276 R46 2.03734 0.00000 0.00000 0.00000 0.00000 2.03734 R47 2.61238 0.00000 0.00000 0.00000 0.00000 2.61238 R48 2.62243 -0.00000 0.00000 -0.00000 -0.00000 2.62243 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60803 0.00000 0.00000 0.00000 0.00000 2.60803 R51 2.04075 -0.00000 0.00000 -0.00000 -0.00000 2.04074 A1 1.56128 -0.00000 0.00000 -0.00000 -0.00000 1.56128 A2 1.86094 0.00000 0.00000 -0.00000 -0.00000 1.86094 A3 1.91584 -0.00000 0.00000 -0.00000 -0.00000 1.91584 A4 2.12337 0.00000 0.00000 0.00000 0.00000 2.12337 A5 2.24138 0.00000 0.00000 -0.00000 -0.00000 2.24138 A6 1.78269 0.00000 0.00000 0.00000 0.00000 1.78269 A7 1.78443 -0.00000 0.00000 -0.00000 -0.00000 1.78443 A8 1.95915 -0.00000 0.00000 0.00000 0.00000 1.95915 A9 2.01394 0.00000 0.00000 0.00000 0.00000 2.01394 A10 2.12032 -0.00000 0.00000 -0.00000 -0.00000 2.12032 A11 2.14890 -0.00000 0.00000 0.00000 0.00000 2.14890 A12 1.92785 0.00000 0.00000 0.00000 0.00000 1.92785 A13 2.13772 -0.00000 0.00000 -0.00000 -0.00000 2.13772 A14 2.21756 0.00000 0.00000 0.00000 0.00000 2.21756 A15 1.97336 -0.00000 0.00000 -0.00000 -0.00000 1.97336 A16 1.88252 0.00000 0.00000 0.00000 0.00000 1.88252 A17 1.88178 0.00000 0.00000 0.00000 0.00000 1.88178 A18 1.92858 0.00000 0.00000 0.00000 0.00000 1.92858 A19 1.89594 0.00000 0.00000 0.00000 0.00000 1.89594 A20 1.90001 -0.00000 0.00000 -0.00000 -0.00000 1.90001 A21 1.91750 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000225 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-1.133782D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901159 8.086270 6.690731 2 9 0 -1.728363 11.014392 3.034134 3 9 0 2.309220 9.219930 -0.088462 4 8 0 1.183019 8.321552 4.465787 5 7 0 1.082116 11.276526 4.991510 6 7 0 2.353314 11.065650 5.388063 7 7 0 2.189132 12.999825 4.228907 8 7 0 -0.473193 7.322545 6.508632 9 7 0 3.562770 4.013021 12.045131 10 6 0 2.973065 12.125770 4.907891 11 6 0 1.006483 12.426890 4.299482 12 6 0 0.044195 10.308586 5.234527 13 6 0 0.064048 9.132849 4.228537 14 6 0 -1.251573 8.307423 4.386446 15 6 0 -1.243551 7.077588 3.477985 16 6 0 -1.419513 7.883124 5.814512 17 6 0 -2.169798 7.365883 8.062209 18 6 0 -0.873574 7.026027 7.791395 19 6 0 2.812870 4.525995 11.325770 20 6 0 0.072003 6.389153 8.713281 21 6 0 -0.186753 6.321713 10.085610 22 6 0 0.705703 5.710454 10.944434 23 6 0 1.886744 5.156838 10.440910 24 6 0 2.159084 5.225062 9.072426 25 6 0 1.257301 5.835981 8.221103 26 6 0 0.181198 9.636754 2.802572 27 6 0 1.215622 9.197565 1.983108 28 6 0 1.303574 9.659252 0.682829 29 6 0 0.394436 10.553036 0.148337 30 6 0 -0.638783 11.002668 0.958327 31 6 0 -0.723224 10.538860 2.255423 32 1 0 4.028640 12.277091 5.059649 33 1 0 0.081399 12.794391 3.887270 34 1 0 1.035044 7.887694 5.321169 35 1 0 -2.084297 8.956784 4.115801 36 1 0 -2.728258 7.215755 8.969668 37 1 0 -1.085766 6.764770 10.490632 38 1 0 0.501013 5.664360 12.004118 39 1 0 3.072646 4.797762 8.685257 40 1 0 1.460762 5.884268 7.161748 41 1 0 1.945477 8.504554 2.369596 42 1 0 0.500676 10.889585 -0.871969 43 1 0 -1.373824 11.707999 0.599939 44 1 0 -0.910509 10.826677 5.195706 45 1 0 0.187964 9.910931 6.236566 46 1 0 -0.383998 6.452765 3.711910 47 1 0 -2.151532 6.493606 3.618080 48 1 0 -1.181209 7.376839 2.433268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829083 0.000000 3 F 8.625004 5.410432 0.000000 4 O 4.656849 4.216297 4.776672 0.000000 5 N 5.378807 3.434942 5.616181 3.003072 0.000000 6 N 6.179250 4.712079 5.779356 3.122541 1.348209 7 N 7.490973 4.551504 5.739486 4.791098 2.185591 8 N 2.551755 5.222769 7.406994 2.813232 4.511609 9 N 9.329702 12.578288 13.263008 9.037318 10.424285 10 C 7.348645 5.181654 5.817915 4.227505 2.074583 11 C 6.311000 3.328008 5.588897 4.112496 1.344605 12 C 3.966653 2.912362 5.886402 2.415821 1.439876 13 C 3.993768 2.859989 4.866710 1.402351 2.492777 14 C 2.842494 3.063291 5.791090 2.435926 3.824628 15 C 3.753243 3.991299 5.470957 2.900248 5.032948 16 C 1.733293 4.198896 7.108840 2.963857 4.295423 17 C 1.713126 6.228003 9.483277 5.008887 5.941151 18 C 2.539031 6.266517 8.776989 4.119178 5.452598 19 C 8.173694 11.466181 12.351979 8.007624 9.417432 20 C 3.976255 7.542338 9.512578 4.796846 6.225619 21 C 4.691147 8.609361 10.869282 6.120298 7.218729 22 C 6.062009 9.830019 11.688135 7.001324 8.158441 23 C 6.750514 10.111392 11.294020 6.797995 8.233709 24 C 6.282121 9.224400 9.995168 5.635785 7.377937 25 C 4.969772 7.914213 9.033633 4.503996 6.329336 26 C 5.198337 2.365994 3.613904 2.345141 2.879575 27 C 6.351739 3.615600 2.342618 2.632899 3.659288 28 C 7.499930 4.069114 1.341349 4.014318 4.607532 29 C 7.729735 3.612056 2.345132 4.923592 4.944964 30 C 6.817931 2.344418 3.600646 4.775942 4.393524 31 C 5.516390 1.357507 4.053282 3.665506 3.359997 32 H 8.261085 6.232191 6.229421 4.908821 3.112520 33 H 6.238706 2.677961 5.791926 4.642687 2.127133 34 H 4.172389 4.758486 5.715111 0.970468 3.405154 35 H 2.838190 2.351689 6.086713 3.346844 4.021721 36 H 2.445658 7.117583 10.556639 6.066780 6.843578 37 H 4.413759 8.606484 11.378532 6.623422 7.436128 38 H 6.758144 10.679586 12.733507 8.021985 9.000598 39 H 7.104841 9.676330 9.854773 5.813064 7.718832 40 H 4.908872 7.316138 8.025713 3.644955 5.824925 41 H 6.506693 4.498666 2.585754 2.238045 3.911988 42 H 8.753599 4.499093 2.583111 5.962552 5.904929 43 H 7.248960 2.555797 4.497688 5.740231 5.050120 44 H 3.702380 2.318731 6.393022 3.345340 2.052953 45 H 3.616398 3.891722 6.706951 2.579131 2.052930 46 H 4.228216 4.803658 5.417883 2.552692 5.201494 47 H 3.541144 4.577943 6.408558 3.896052 5.934569 48 H 4.646237 3.727225 4.683930 3.257789 5.184091 6 7 8 9 10 6 N 0.000000 7 N 2.260892 0.000000 8 N 4.822412 6.672079 0.000000 9 N 9.773378 11.989283 7.608861 0.000000 10 C 1.318526 1.356297 6.124544 10.821490 0.000000 11 C 2.202711 1.316014 5.755357 11.718485 2.080451 12 C 2.434902 3.585358 3.287473 9.919619 3.462243 13 C 3.212625 4.412424 2.960517 9.977617 4.228649 14 C 4.648254 5.820817 2.465671 10.013753 5.718325 15 C 5.700042 6.886225 3.136602 10.290203 6.731168 16 C 4.954246 6.458877 1.300604 8.866874 6.173876 17 C 6.426343 8.089239 2.300858 7.743881 7.684744 18 C 5.701523 7.599852 1.376120 6.844971 7.008467 19 C 8.845035 11.070697 6.467126 1.158867 9.948438 20 C 6.175037 8.263948 2.455389 5.378911 7.470337 21 C 7.143096 9.194726 3.725383 4.819617 8.395255 22 C 7.890881 10.021667 4.864666 3.500806 9.095992 23 C 7.788646 10.009639 5.071725 2.586678 8.964397 24 C 6.908309 9.160105 4.231000 3.503763 8.100969 25 C 6.047876 8.253885 2.852550 4.823024 7.313185 26 C 3.666687 4.168510 4.417994 11.335179 4.292096 27 C 4.046950 4.522004 5.181522 11.559970 4.496370 28 C 5.021867 4.951597 6.523580 12.887428 5.169338 29 C 5.617358 5.085151 7.186251 13.940726 5.637035 30 C 5.345949 4.762608 6.661578 13.763191 5.468624 31 C 4.422220 4.293345 5.338258 12.521770 4.818342 32 H 2.093362 2.143891 6.849350 10.830921 1.077111 33 H 3.225294 2.145101 6.092636 12.481310 3.138543 34 H 3.441179 5.353395 2.001060 8.161749 4.678462 35 H 5.075269 5.883976 3.315424 10.918078 6.020530 36 H 7.312452 8.950476 3.339673 7.700196 8.550519 37 H 7.507399 9.423910 4.067269 5.621162 8.739647 38 H 8.739402 10.821863 5.822287 3.478930 9.910465 39 H 7.118662 9.376220 4.866744 3.484938 8.244885 40 H 5.548813 7.730668 2.497075 5.636261 6.806121 41 H 3.979534 4.870715 4.937483 10.789137 4.540053 42 H 6.530794 5.772602 8.255027 14.950419 6.406843 43 H 6.101664 5.247178 7.413231 14.648381 6.134201 44 H 3.278208 3.907051 3.767488 10.646631 4.105195 45 H 2.596550 4.192450 2.685310 8.939468 3.798378 46 H 5.619704 7.053530 2.930210 9.537919 6.699494 47 H 6.658083 7.845085 3.443726 10.479586 7.723106 48 H 5.901779 6.797168 4.136766 11.234257 6.777470 11 12 13 14 15 11 C 0.000000 12 C 2.507493 0.000000 13 C 3.426941 1.547503 0.000000 14 C 4.698552 2.530397 1.561129 0.000000 15 C 5.861104 3.896547 2.548969 1.529006 0.000000 16 C 5.369039 2.891659 2.505610 1.499202 2.477742 17 C 7.061209 4.642958 4.775906 3.903956 4.685740 18 C 6.700552 4.260877 4.244030 3.657668 4.329554 19 C 10.726412 8.843482 8.896620 8.886682 9.195265 20 C 7.537185 5.240655 5.257458 4.914582 5.441778 21 C 8.495662 6.283431 6.501591 6.128406 6.734157 22 C 9.452850 7.360941 7.564905 7.320000 7.836869 23 C 9.557492 7.552610 7.597661 7.512107 7.872125 24 C 8.716411 6.711516 6.566828 6.564446 6.804965 25 C 7.673468 5.513208 5.313547 5.206446 5.503909 26 C 3.272108 2.526763 1.516911 2.515673 3.005898 27 C 3.979682 3.630198 2.524335 3.557449 3.574423 28 C 4.563799 4.767141 3.792832 4.698191 4.578836 29 C 4.595425 5.104092 4.332911 5.070867 5.084122 30 C 3.987307 4.385669 3.832032 4.403618 4.703262 31 C 3.276388 3.084967 2.547518 3.130451 3.707534 32 H 3.119892 4.447628 5.127865 6.640190 7.571823 33 H 1.077384 2.827669 3.677452 4.707321 5.882588 34 H 4.652845 2.617252 1.920180 2.505694 3.040657 35 H 4.650623 2.758513 2.158494 1.090113 2.155236 36 H 7.931889 5.585999 5.826710 4.937435 5.690520 37 H 8.646818 6.439106 6.792916 6.298282 7.021393 38 H 10.263954 8.222219 8.525316 8.251441 8.816783 39 H 9.039229 7.172743 6.907025 7.035366 7.137426 40 H 7.155756 5.029457 4.594324 4.575013 4.723074 41 H 4.471117 3.882941 2.718491 3.785192 3.665333 42 H 5.418768 6.151035 5.412202 6.114643 6.041171 43 H 4.457497 5.044655 4.676066 5.090824 5.453515 44 H 2.653066 1.086915 2.180420 2.667933 4.137288 45 H 3.279073 1.087603 2.157068 2.840149 4.205571 46 H 6.161887 4.167622 2.765954 2.155793 1.088097 47 H 6.755829 4.689157 3.499580 2.165697 1.088619 48 H 5.811348 4.236014 2.803075 2.164681 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.425409 0.000000 18 C 2.222775 1.367128 0.000000 19 C 7.717341 6.598695 5.686110 0.000000 20 C 3.586005 2.530527 1.466151 4.220049 0.000000 21 C 4.711685 3.019422 2.496238 3.709493 1.398137 22 C 5.962646 4.395017 3.763842 2.447144 2.416661 23 C 6.306150 5.195540 4.258304 1.427813 2.792237 24 C 5.521381 4.933850 3.752537 2.448202 2.416610 25 C 4.140991 3.756442 2.478203 3.711444 1.397559 26 C 3.835267 6.192562 5.728594 10.280586 6.745022 27 C 4.832324 7.195249 6.543433 10.566935 7.381753 28 C 6.074867 8.472256 7.887050 11.912200 8.757767 29 C 6.521072 8.908570 8.512577 12.927067 9.528911 30 C 5.824399 8.126214 7.909464 12.702168 9.051467 31 C 4.494983 6.773414 6.558170 11.442452 7.717279 32 H 7.039825 8.459077 7.685559 10.041009 7.979463 33 H 5.485211 7.208794 7.030518 11.452449 8.019822 34 H 2.503649 4.249306 3.238411 7.107525 3.831383 35 H 2.116673 4.255869 4.324773 9.777413 5.690271 36 H 3.480403 1.076056 2.205488 6.594705 2.930950 37 H 4.819565 2.726481 2.720140 4.572628 2.154180 38 H 6.850004 5.056388 4.635803 2.664717 3.396908 39 H 6.159556 5.870831 4.619178 2.667142 3.396641 40 H 3.755856 4.023305 2.673798 4.583905 2.142620 41 H 4.855593 7.116032 6.287209 9.838413 6.944579 42 H 7.578586 9.968322 9.584859 13.950855 10.597862 43 H 6.467111 8.670238 8.595821 13.570300 9.808510 44 H 3.050658 4.666878 4.602598 9.546718 5.747198 45 H 2.621853 3.920368 3.444855 7.860513 4.307027 46 H 2.745752 4.790404 4.148555 8.479580 5.022520 47 H 2.700171 4.528960 4.396954 9.376847 5.560224 48 H 3.427233 5.715104 5.378404 10.156603 6.479555 21 22 23 24 25 21 C 0.000000 22 C 1.381194 0.000000 23 C 2.404696 1.398172 0.000000 24 C 2.780672 2.419160 1.396987 0.000000 25 C 2.407823 2.781465 2.405197 1.382456 0.000000 26 C 8.010463 9.054328 9.017912 7.917457 6.705546 27 C 8.711356 9.629400 9.397462 8.181035 7.086224 28 C 10.088237 11.011403 10.762526 9.527816 8.452522 29 C 10.816250 11.836520 11.716782 10.542327 9.389606 30 C 10.267568 11.381455 11.422407 10.346371 9.112503 31 C 8.909768 10.042622 10.138062 9.111295 7.850408 32 H 8.859817 9.423021 9.178436 8.326388 7.691750 33 H 8.965873 10.018757 10.224563 9.407304 8.281566 34 H 5.161877 6.039035 5.864700 4.735504 3.559289 35 H 6.795800 8.059342 8.379485 7.516659 6.144852 36 H 2.916142 4.237656 5.263263 5.278213 4.283551 37 H 1.081002 2.127646 3.379901 3.861484 3.391662 38 H 2.141451 1.080256 2.149756 3.396617 3.861687 39 H 3.860971 3.396955 2.148863 1.080315 2.142152 40 H 3.384470 3.861223 3.385782 2.138434 1.079798 41 H 8.297474 9.103400 8.738235 7.465161 6.467999 42 H 11.891448 12.903210 12.758009 11.564088 10.430501 43 H 10.972655 12.136868 12.263512 11.238014 9.974245 44 H 6.688025 7.863571 8.214856 7.471911 6.225711 45 H 5.276176 6.330567 6.569913 5.821064 4.656940 46 H 6.378098 7.351727 7.219082 6.058849 4.838090 47 H 6.761571 7.902695 8.040250 7.066860 5.765452 48 H 7.788490 8.875654 8.857939 7.737320 6.466809 26 27 28 29 30 26 C 0.000000 27 C 1.390843 0.000000 28 C 2.398656 1.382612 0.000000 29 C 2.816027 2.424465 1.382412 0.000000 30 C 2.437074 2.783414 2.377692 1.387731 0.000000 31 C 1.389658 2.373258 2.711950 2.385199 1.380110 32 H 5.183492 5.182824 5.782355 6.348291 6.342700 33 H 3.340240 4.224862 4.646639 4.370502 3.508225 34 H 3.183017 3.590408 4.972397 5.854282 5.615973 35 H 2.705438 3.936474 4.874057 4.942965 4.030483 36 H 7.235968 8.264006 9.534047 9.935016 9.104296 37 H 8.304201 9.142913 10.501427 11.113281 10.441476 38 H 10.027494 10.649642 12.032243 12.824588 12.320965 39 H 8.147533 8.229557 9.529038 10.638373 10.582108 40 H 5.892439 6.152751 7.500107 8.492489 8.311951 41 H 2.140567 1.078112 2.142557 3.396468 3.861432 42 H 3.895370 3.394929 2.139103 1.079619 2.158967 43 H 3.399962 3.862727 3.372343 2.159775 1.079916 44 H 2.887011 4.182730 5.160534 5.220508 4.249728 45 H 3.444928 4.433608 5.670267 6.125476 5.452999 46 H 3.359185 3.616831 4.722795 5.487917 5.324355 47 H 3.998257 4.617603 5.529446 5.916083 5.449251 48 H 2.664536 3.043433 3.800999 4.218031 3.951748 31 32 33 34 35 31 C 0.000000 32 H 5.784924 0.000000 33 H 2.897890 4.150035 0.000000 34 H 4.418031 5.319475 5.200114 0.000000 35 H 2.795799 7.020206 4.412447 3.510863 0.000000 36 H 7.755274 9.303819 8.052709 5.284457 5.196719 37 H 9.066084 9.275689 9.017926 5.699310 6.814724 38 H 10.967980 10.217535 10.811876 7.063300 8.930254 39 H 9.418684 8.366560 9.793586 5.001659 8.048072 40 H 7.106831 7.202847 7.770113 2.753667 5.593353 41 H 3.357589 5.080156 4.917400 3.149792 4.415068 42 H 3.376613 7.039588 5.143388 6.903033 5.941015 43 H 2.128565 7.028478 3.755592 6.533559 4.520535 44 H 2.960267 5.149506 2.562769 3.526831 2.457737 45 H 4.132077 4.662043 3.720872 2.376759 3.251340 46 H 4.351161 7.430381 6.361098 2.581166 3.053565 47 H 4.501220 8.586114 6.690167 3.872759 2.513860 48 H 3.199962 7.619244 5.749624 3.675966 2.478450 36 37 38 39 40 36 H 0.000000 37 H 2.283529 0.000000 38 H 4.694988 2.453448 0.000000 39 H 6.291110 4.941749 4.287088 0.000000 40 H 4.752823 4.282705 4.941461 2.469766 0.000000 41 H 8.189369 8.841183 10.147768 7.409345 5.483208 42 H 10.990035 12.191784 13.895920 11.621786 9.513967 43 H 9.595161 11.060936 13.042082 11.528002 9.219981 44 H 5.530439 6.675780 8.660046 8.024357 5.823715 45 H 4.820599 5.442223 7.169102 6.360973 4.323192 46 H 5.807041 6.822089 8.376488 6.278663 3.953190 47 H 5.430801 6.959982 8.834550 7.472898 5.096817 48 H 6.718917 8.081142 9.867302 7.989637 5.618390 41 42 43 44 45 41 H 0.000000 42 H 4.275929 0.000000 43 H 4.940800 2.519933 0.000000 44 H 4.640669 6.229935 4.702390 0.000000 45 H 4.474394 7.182396 6.118840 1.768791 0.000000 46 H 3.382026 6.440494 6.187212 4.648653 4.319715 47 H 4.731608 6.820512 6.074858 4.775411 4.899777 48 H 3.324449 5.108102 4.707137 4.427836 4.770884 46 47 48 46 H 0.000000 47 H 1.770494 0.000000 48 H 1.767593 1.767883 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393421 0.0703520 0.0656438 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.7055551538 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.6657326062 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65150.chk" B after Tr= -0.000010 -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= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2407 1384. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 2986 2432. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54787844 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 -0.000000326 0.000000534 -0.000000599 2 9 0.000000976 0.000001060 0.000000258 3 9 0.000001042 0.000000753 0.000000431 4 8 0.000000127 -0.000000030 0.000000104 5 7 0.000000682 0.000000117 0.000000671 6 7 0.000000777 -0.000000536 0.000000884 7 7 0.000001213 -0.000000192 0.000001187 8 7 -0.000000508 -0.000000050 -0.000000307 9 7 -0.000002094 -0.000002261 -0.000000519 10 6 0.000000986 -0.000000585 0.000001318 11 6 0.000001044 0.000000046 0.000001014 12 6 0.000000433 0.000000009 0.000000358 13 6 0.000000317 0.000000520 0.000000107 14 6 0.000000149 0.000000585 -0.000000316 15 6 -0.000000023 0.000000844 -0.000000527 16 6 -0.000000194 0.000000345 -0.000000404 17 6 -0.000000549 0.000000034 -0.000000639 18 6 -0.000000714 -0.000000274 -0.000000510 19 6 -0.000001870 -0.000002016 -0.000000521 20 6 -0.000001031 -0.000000650 -0.000000572 21 6 -0.000001215 -0.000000884 -0.000000665 22 6 -0.000001482 -0.000001325 -0.000000580 23 6 -0.000001628 -0.000001438 -0.000000542 24 6 -0.000001423 -0.000001241 -0.000000521 25 6 -0.000001121 -0.000000883 -0.000000411 26 6 0.000000728 0.000000591 0.000000210 27 6 0.000000701 0.000000556 0.000000291 28 6 0.000000895 0.000000882 0.000000448 29 6 0.000001351 0.000001160 0.000000453 30 6 0.000001304 0.000001237 0.000000417 31 6 0.000000966 0.000000989 0.000000278 32 1 0.000001024 -0.000000809 0.000001413 33 1 0.000001354 0.000000426 0.000000938 34 1 -0.000000138 -0.000000125 -0.000000064 35 1 0.000000281 0.000000903 -0.000000264 36 1 -0.000000852 -0.000000050 -0.000000726 37 1 -0.000001204 -0.000000751 -0.000000605 38 1 -0.000001683 -0.000001508 -0.000000615 39 1 -0.000001419 -0.000001417 -0.000000412 40 1 -0.000000920 -0.000000673 -0.000000409 41 1 0.000000456 0.000000316 0.000000241 42 1 0.000001538 0.000001384 0.000000571 43 1 0.000001508 0.000001522 0.000000464 44 1 0.000000636 0.000000360 0.000000322 45 1 0.000000233 -0.000000127 0.000000265 46 1 -0.000000273 0.000000578 -0.000000587 47 1 -0.000000248 0.000001024 -0.000000833 48 1 0.000000194 0.000001050 -0.000000495 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002261 RMS 0.000000860 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000153 RMS 0.000000036 Search for a local minimum. Step number 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= -9.55D-12 DEPred=-1.13D-11 R= 8.42D-01 Trust test= 8.42D-01 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00173 0.00196 0.00310 0.00371 0.00691 Eigenvalues --- 0.00860 0.01142 0.01376 0.01700 0.01776 Eigenvalues --- 0.01839 0.01878 0.01945 0.02113 0.02127 Eigenvalues --- 0.02183 0.02194 0.02222 0.02231 0.02237 Eigenvalues --- 0.02247 0.02257 0.02267 0.02281 0.02296 Eigenvalues --- 0.02310 0.02319 0.02320 0.02335 0.02404 Eigenvalues --- 0.02503 0.02589 0.02658 0.03770 0.04565 Eigenvalues --- 0.04861 0.05001 0.05392 0.05463 0.05590 Eigenvalues --- 0.05706 0.06019 0.06601 0.06758 0.07133 Eigenvalues --- 0.07617 0.08081 0.08322 0.09526 0.12798 Eigenvalues --- 0.15292 0.15551 0.15887 0.15922 0.15996 Eigenvalues --- 0.16001 0.16001 0.16003 0.16006 0.16021 Eigenvalues --- 0.16031 0.16130 0.16233 0.16700 0.17182 Eigenvalues --- 0.19021 0.19625 0.20968 0.22059 0.22245 Eigenvalues --- 0.22712 0.23006 0.23139 0.23777 0.24111 Eigenvalues --- 0.24488 0.24647 0.24897 0.25001 0.25008 Eigenvalues --- 0.25607 0.25786 0.26023 0.26425 0.27438 Eigenvalues --- 0.29720 0.29863 0.30634 0.30965 0.32535 Eigenvalues --- 0.33769 0.34294 0.34803 0.34988 0.35047 Eigenvalues --- 0.35136 0.35329 0.35526 0.35894 0.35955 Eigenvalues --- 0.35992 0.36022 0.36034 0.36084 0.36179 Eigenvalues --- 0.36504 0.36575 0.36637 0.37341 0.38356 Eigenvalues --- 0.39233 0.41306 0.41933 0.42929 0.43212 Eigenvalues --- 0.43499 0.44250 0.46140 0.46472 0.47200 Eigenvalues --- 0.47266 0.47540 0.48007 0.48353 0.48635 Eigenvalues --- 0.48856 0.50051 0.51082 0.52332 0.52822 Eigenvalues --- 0.53079 0.53695 0.54955 0.56202 0.60955 Eigenvalues --- 0.64658 0.68365 1.29424 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 219 218 217 216 215 214 213 212 211 210 RFO step: Lambda=-3.04257039D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72891029D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005305 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27545 0.00000 0.00000 0.00000 0.00000 3.27545 R2 3.23734 0.00000 0.00000 0.00000 0.00000 3.23734 R3 2.56532 0.00000 0.00000 -0.00000 -0.00000 2.56532 R4 2.53478 0.00000 0.00000 0.00000 0.00000 2.53478 R5 2.65006 0.00000 0.00000 0.00000 0.00000 2.65006 R6 1.83392 -0.00000 0.00000 -0.00000 -0.00000 1.83392 R7 2.54774 0.00000 0.00000 0.00000 0.00000 2.54775 R8 2.54093 -0.00000 0.00000 -0.00000 -0.00000 2.54093 R9 2.72097 0.00000 0.00000 0.00000 0.00000 2.72097 R10 2.49165 -0.00000 0.00000 -0.00000 -0.00000 2.49165 R11 2.56303 0.00000 0.00000 0.00000 0.00000 2.56303 R12 2.48691 -0.00000 0.00000 0.00000 0.00000 2.48691 R13 2.45779 -0.00000 0.00000 0.00000 0.00000 2.45779 R14 2.60049 -0.00000 0.00000 -0.00000 -0.00000 2.60049 R15 2.18994 0.00000 0.00000 -0.00000 -0.00000 2.18994 R16 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R17 2.03596 -0.00000 0.00000 -0.00000 -0.00000 2.03596 R18 2.92436 -0.00000 0.00000 -0.00000 -0.00000 2.92436 R19 2.05397 -0.00000 0.00000 -0.00000 -0.00000 2.05397 R20 2.05527 -0.00000 0.00000 0.00000 0.00000 2.05527 R21 2.95011 0.00000 0.00000 0.00000 0.00000 2.95011 R22 2.86655 -0.00000 0.00000 -0.00000 -0.00000 2.86655 R23 2.88940 -0.00000 0.00000 -0.00000 -0.00000 2.88940 R24 2.83308 0.00000 0.00000 -0.00000 -0.00000 2.83308 R25 2.06002 0.00000 0.00000 -0.00000 -0.00000 2.06002 R26 2.05621 -0.00000 0.00000 -0.00000 -0.00000 2.05621 R27 2.05719 0.00000 0.00000 0.00000 0.00000 2.05719 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58350 -0.00000 0.00000 -0.00000 -0.00000 2.58350 R30 2.03345 0.00000 0.00000 0.00000 0.00000 2.03345 R31 2.77062 -0.00000 0.00000 -0.00000 -0.00000 2.77062 R32 2.69818 0.00000 0.00000 0.00000 0.00000 2.69818 R33 2.64210 -0.00000 0.00000 -0.00000 -0.00000 2.64210 R34 2.64100 -0.00000 0.00000 -0.00000 -0.00000 2.64100 R35 2.61008 0.00000 0.00000 0.00000 0.00000 2.61008 R36 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 R37 2.64216 -0.00000 0.00000 -0.00000 -0.00000 2.64216 R38 2.04139 0.00000 0.00000 -0.00000 -0.00000 2.04139 R39 2.63992 -0.00000 0.00000 0.00000 0.00000 2.63992 R40 2.61246 -0.00000 0.00000 -0.00000 -0.00000 2.61246 R41 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R42 2.04052 -0.00000 0.00000 0.00000 0.00000 2.04052 R43 2.62831 -0.00000 0.00000 -0.00000 -0.00000 2.62831 R44 2.62607 0.00000 0.00000 0.00000 0.00000 2.62607 R45 2.61276 -0.00000 0.00000 0.00000 0.00000 2.61276 R46 2.03734 -0.00000 0.00000 -0.00000 -0.00000 2.03734 R47 2.61238 -0.00000 0.00000 -0.00000 -0.00000 2.61238 R48 2.62243 -0.00000 0.00000 0.00000 0.00000 2.62243 R49 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60803 -0.00000 0.00000 -0.00000 -0.00000 2.60803 R51 2.04074 0.00000 0.00000 0.00000 0.00000 2.04075 A1 1.56128 -0.00000 0.00000 0.00000 0.00000 1.56128 A2 1.86094 -0.00000 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-0.01415 -0.00000 0.00000 -0.00000 -0.00000 -0.01415 D103 -0.00351 0.00000 0.00000 -0.00000 -0.00000 -0.00351 D104 3.13152 -0.00000 0.00000 -0.00000 -0.00000 3.13152 D105 0.03077 -0.00000 0.00000 0.00000 0.00000 0.03077 D106 -3.13430 -0.00000 0.00000 -0.00000 -0.00000 -3.13430 D107 -3.11499 0.00000 0.00000 0.00000 0.00000 -3.11498 D108 0.00313 0.00000 0.00000 0.00000 0.00000 0.00313 D109 -3.14026 -0.00000 0.00000 -0.00000 -0.00000 -3.14026 D110 -0.00066 -0.00000 0.00000 0.00000 0.00000 -0.00066 D111 0.00795 0.00000 0.00000 0.00000 0.00000 0.00795 D112 -3.13564 0.00000 0.00000 0.00000 0.00000 -3.13564 D113 -3.13826 0.00000 0.00000 0.00000 0.00000 -3.13826 D114 -0.00363 0.00000 0.00000 0.00000 0.00000 -0.00363 D115 0.00534 -0.00000 0.00000 -0.00000 -0.00000 0.00533 D116 3.13996 -0.00000 0.00000 -0.00000 -0.00000 3.13996 D117 -0.00564 0.00000 0.00000 0.00000 0.00000 -0.00564 D118 3.13151 0.00000 0.00000 -0.00000 -0.00000 3.13151 D119 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D120 -0.00302 0.00000 0.00000 -0.00000 -0.00000 -0.00302 D121 3.11986 -0.00000 0.00000 -0.00000 -0.00000 3.11986 D122 0.00151 -0.00000 0.00000 -0.00000 -0.00000 0.00151 D123 -0.01739 -0.00000 0.00000 -0.00000 -0.00000 -0.01739 D124 -3.13574 -0.00000 0.00000 0.00000 0.00000 -3.13574 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000335 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-2.414287D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901141 8.086297 6.690737 2 9 0 -1.728376 11.014371 3.034124 3 9 0 2.309247 9.219958 -0.088449 4 8 0 1.183030 8.321568 4.465794 5 7 0 1.082090 11.276542 4.991514 6 7 0 2.353288 11.065682 5.388075 7 7 0 2.189090 12.999851 4.228910 8 7 0 -0.473188 7.322531 6.508626 9 7 0 3.562746 4.012970 12.045122 10 6 0 2.973029 12.125808 4.907901 11 6 0 1.006447 12.426903 4.299481 12 6 0 0.044180 10.308590 5.234527 13 6 0 0.064051 9.132853 4.228538 14 6 0 -1.251562 8.307412 4.386441 15 6 0 -1.243518 7.077572 3.477987 16 6 0 -1.419504 7.883119 5.814508 17 6 0 -2.169780 7.365912 8.062217 18 6 0 -0.873564 7.026033 7.791394 19 6 0 2.812852 4.525953 11.325762 20 6 0 0.072008 6.389150 8.713279 21 6 0 -0.186707 6.321791 10.085619 22 6 0 0.705743 5.710519 10.944442 23 6 0 1.886734 5.156811 10.440904 24 6 0 2.159033 5.224956 9.072408 25 6 0 1.257258 5.835888 8.221087 26 6 0 0.181203 9.636757 2.802573 27 6 0 1.215638 9.197581 1.983114 28 6 0 1.303591 9.659267 0.682836 29 6 0 0.394444 10.553039 0.148338 30 6 0 -0.638785 11.002660 0.958322 31 6 0 -0.723228 10.538852 2.255417 32 1 0 4.028602 12.277142 5.059665 33 1 0 0.081361 12.794392 3.887263 34 1 0 1.035054 7.887703 5.321173 35 1 0 -2.084292 8.956761 4.115787 36 1 0 -2.728235 7.215796 8.969681 37 1 0 -1.085678 6.764924 10.490649 38 1 0 0.501086 5.664487 12.004136 39 1 0 3.072558 4.797585 8.685230 40 1 0 1.460686 5.884116 7.161722 41 1 0 1.945499 8.504580 2.369608 42 1 0 0.500686 10.889589 -0.871968 43 1 0 -1.373833 11.707980 0.599929 44 1 0 -0.910531 10.826669 5.195701 45 1 0 0.187949 9.910936 6.236566 46 1 0 -0.383965 6.452755 3.711928 47 1 0 -2.151498 6.493586 3.618070 48 1 0 -1.181160 7.376817 2.433268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829059 0.000000 3 F 8.625004 5.410432 0.000000 4 O 4.656841 4.216297 4.776673 0.000000 5 N 5.378768 3.434942 5.616181 3.003073 0.000000 6 N 6.179214 4.712080 5.779356 3.122543 1.348209 7 N 7.490931 4.551503 5.739479 4.791097 2.185591 8 N 2.551755 5.222772 7.406995 2.813236 4.511621 9 N 9.329699 12.578302 13.263014 9.037327 10.424324 10 C 7.348606 5.181655 5.817911 4.227505 2.074583 11 C 6.310959 3.328007 5.588892 4.112495 1.344604 12 C 3.966616 2.912362 5.886401 2.415820 1.439877 13 C 3.993753 2.859988 4.866710 1.402351 2.492778 14 C 2.842496 3.063290 5.791091 2.435926 3.824628 15 C 3.753265 3.991302 5.470962 2.900245 5.032948 16 C 1.733293 4.198890 7.108842 2.963858 4.295418 17 C 1.713126 6.227986 9.483276 5.008879 5.941119 18 C 2.539030 6.266512 8.776989 4.119176 5.452590 19 C 8.173691 11.466193 12.351985 8.007632 9.417467 20 C 3.976254 7.542338 9.512578 4.796847 6.225625 21 C 4.691147 8.609335 10.869261 6.120271 7.218678 22 C 6.062008 9.830001 11.688118 7.001304 8.158407 23 C 6.750510 10.111401 11.294023 6.798001 8.233736 24 C 6.282117 9.224433 9.995195 5.635821 7.378021 25 C 4.969768 7.914246 9.033659 4.504035 6.329419 26 C 5.198325 2.365994 3.613904 2.345141 2.879576 27 C 6.351734 3.615600 2.342618 2.632900 3.659288 28 C 7.499925 4.069113 1.341349 4.014318 4.607532 29 C 7.729727 3.612056 2.345131 4.923592 4.944964 30 C 6.817917 2.344418 3.600645 4.775942 4.393525 31 C 5.516374 1.357507 4.053282 3.665506 3.359998 32 H 8.261048 6.232191 6.229417 4.908822 3.112520 33 H 6.238665 2.677960 5.791921 4.642686 2.127134 34 H 4.172382 4.758486 5.715110 0.970468 3.405160 35 H 2.838189 2.351686 6.086711 3.346845 4.021723 36 H 2.445660 7.117565 10.556638 6.066772 6.843540 37 H 4.413759 8.606430 11.378490 6.623372 7.436021 38 H 6.758145 10.679554 12.733477 8.021952 9.000533 39 H 7.104837 9.676383 9.854820 5.813123 7.718963 40 H 4.908866 7.316195 8.025764 3.645036 5.825066 41 H 6.506692 4.498666 2.585754 2.238046 3.911987 42 H 8.753591 4.499093 2.583111 5.962552 5.904929 43 H 7.248944 2.555797 4.497688 5.740231 5.050120 44 H 3.702336 2.318733 6.393022 3.345339 2.052953 45 H 3.616359 3.891723 6.706950 2.579130 2.052930 46 H 4.228231 4.803666 5.417903 2.552695 5.201498 47 H 3.541182 4.577939 6.408560 3.896053 5.934569 48 H 4.646260 3.727234 4.683927 3.257776 5.184089 6 7 8 9 10 6 N 0.000000 7 N 2.260892 0.000000 8 N 4.822425 6.672091 0.000000 9 N 9.773424 11.989335 7.608860 0.000000 10 C 1.318526 1.356297 6.124557 10.821545 0.000000 11 C 2.202711 1.316014 5.755367 11.718528 2.080451 12 C 2.434902 3.585358 3.287483 9.919645 3.462243 13 C 3.212625 4.412422 2.960523 9.977628 4.228648 14 C 4.648255 5.820815 2.465670 10.013750 5.718325 15 C 5.700042 6.886223 3.136588 10.290178 6.731167 16 C 4.954242 6.458872 1.300605 8.866872 6.173872 17 C 6.426312 8.089206 2.300859 7.743876 7.684712 18 C 5.701516 7.599845 1.376120 6.844969 7.008460 19 C 8.845077 11.070742 6.467125 1.158867 9.948486 20 C 6.175045 8.263956 2.455389 5.378909 7.470346 21 C 7.143039 9.194669 3.725377 4.819617 8.395195 22 C 7.890843 10.021629 4.864661 3.500806 9.095952 23 C 7.788679 10.009674 5.071724 2.586678 8.964434 24 C 6.908410 9.160206 4.231003 3.503762 8.101078 25 C 6.047974 8.253978 2.852556 4.823023 7.313286 26 C 3.666688 4.168506 4.417997 11.335190 4.292094 27 C 4.046950 4.521998 5.181525 11.559979 4.496367 28 C 5.021866 4.951590 6.523581 12.887436 5.169335 29 C 5.617358 5.085145 7.186253 13.940736 5.637033 30 C 5.345950 4.762604 6.661579 13.763203 5.468623 31 C 4.422221 4.293342 5.338260 12.521782 4.818341 32 H 2.093362 2.143891 6.849363 10.830982 1.077111 33 H 3.225295 2.145101 6.092646 12.481350 3.138543 34 H 3.441187 5.353400 2.001064 8.161757 4.678469 35 H 5.075271 5.883975 3.315425 10.918080 6.020531 36 H 7.312415 8.950435 3.339673 7.700187 8.550478 37 H 7.507282 9.423789 4.067257 5.621164 8.739522 38 H 8.739326 10.821786 5.822280 3.478930 9.910384 39 H 7.118822 9.376378 4.866752 3.484937 8.245057 40 H 5.548981 7.730824 2.497087 5.636261 6.806292 41 H 3.979533 4.870708 4.937485 10.789144 4.540049 42 H 6.530794 5.772596 8.255028 14.950428 6.406840 43 H 6.101665 5.247175 7.413233 14.648394 6.134200 44 H 3.278208 3.907052 3.767495 10.646655 4.105195 45 H 2.596549 4.192451 2.685323 8.939496 3.798378 46 H 5.619709 7.053535 2.930186 9.537882 6.699499 47 H 6.658084 7.845082 3.443717 10.479563 7.723106 48 H 5.901773 6.797163 4.136751 11.234226 6.777463 11 12 13 14 15 11 C 0.000000 12 C 2.507492 0.000000 13 C 3.426938 1.547503 0.000000 14 C 4.698550 2.530397 1.561129 0.000000 15 C 5.861104 3.896546 2.548969 1.529006 0.000000 16 C 5.369033 2.891653 2.505608 1.499202 2.477742 17 C 7.061177 4.642930 4.775895 3.903957 4.685751 18 C 6.700544 4.260869 4.244026 3.657666 4.329550 19 C 10.726450 8.843505 8.896630 8.886680 9.195242 20 C 7.537191 5.240658 5.257459 4.914580 5.441766 21 C 8.495611 6.283389 6.501565 6.128396 6.734156 22 C 9.452817 7.360914 7.564887 7.319992 7.836862 23 C 9.557521 7.552628 7.597669 7.512105 7.872103 24 C 8.716497 6.711577 6.566863 6.564448 6.804931 25 C 7.673550 5.513271 5.313583 5.206450 5.503876 26 C 3.272105 2.526763 1.516911 2.515673 3.005901 27 C 3.979678 3.630198 2.524335 3.557450 3.574427 28 C 4.563795 4.767140 3.792832 4.698192 4.578841 29 C 4.595421 5.104092 4.332911 5.070867 5.084128 30 C 3.987305 4.385670 3.832032 4.403618 4.703268 31 C 3.276386 3.084968 2.547517 3.130451 3.707538 32 H 3.119893 4.447628 5.127864 6.640190 7.571822 33 H 1.077384 2.827670 3.677450 4.707319 5.882589 34 H 4.652849 2.617256 1.920181 2.505692 3.040647 35 H 4.650623 2.758516 2.158495 1.090113 2.155236 36 H 7.931850 5.585968 5.826698 4.937436 5.690535 37 H 8.646708 6.439019 6.792864 6.298266 7.021402 38 H 10.263886 8.222169 8.525285 8.251430 8.816783 39 H 9.039364 7.172838 6.907080 7.035374 7.137382 40 H 7.155894 5.029567 4.594393 4.575023 4.723024 41 H 4.471112 3.882941 2.718491 3.785194 3.665336 42 H 5.418764 6.151035 5.412202 6.114644 6.041178 43 H 4.457495 5.044655 4.676066 5.090824 5.453520 44 H 2.653067 1.086915 2.180419 2.667932 4.137288 45 H 3.279074 1.087603 2.157068 2.840149 4.205569 46 H 6.161892 4.167623 2.765959 2.155793 1.088097 47 H 6.755826 4.689156 3.499580 2.165697 1.088619 48 H 5.811345 4.236012 2.803070 2.164681 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.425410 0.000000 18 C 2.222774 1.367128 0.000000 19 C 7.717339 6.598691 5.686108 0.000000 20 C 3.586004 2.530526 1.466151 4.220047 0.000000 21 C 4.711680 3.019425 2.496237 3.709493 1.398137 22 C 5.962641 4.395018 3.763841 2.447144 2.416661 23 C 6.306148 5.195536 4.258303 1.427813 2.792236 24 C 5.521383 4.933843 3.752536 2.448201 2.416609 25 C 4.140994 3.756435 2.478202 3.711443 1.397559 26 C 3.835266 6.192553 5.728591 10.280595 6.745022 27 C 4.832324 7.195245 6.543432 10.566942 7.381754 28 C 6.074867 8.472252 7.887048 11.912207 8.757767 29 C 6.521071 8.908563 8.512575 12.927075 9.528911 30 C 5.824397 8.126204 7.909460 12.702178 9.051467 31 C 4.494980 6.773402 6.558165 11.442463 7.717279 32 H 7.039822 8.459045 7.685553 10.041063 7.979473 33 H 5.485205 7.208763 7.030511 11.452484 8.019828 34 H 2.503648 4.249300 3.238409 7.107533 3.831384 35 H 2.116673 4.255869 4.324773 9.777414 5.690272 36 H 3.480404 1.076056 2.205487 6.594696 2.930946 37 H 4.819554 2.726490 2.720137 4.572630 2.154179 38 H 6.849999 5.056392 4.635802 2.664717 3.396907 39 H 6.159560 5.870823 4.619177 2.667141 3.396641 40 H 3.755861 4.023295 2.673796 4.583906 2.142620 41 H 4.855595 7.116031 6.287209 9.838418 6.944579 42 H 7.578585 9.968317 9.584856 13.950863 10.597862 43 H 6.467108 8.670226 8.595817 13.570311 9.808509 44 H 3.050649 4.666846 4.602588 9.546740 5.747200 45 H 2.621847 3.920336 3.444847 7.860539 4.307032 46 H 2.745747 4.790407 4.148542 8.479544 5.022496 47 H 2.700177 4.528987 4.396959 9.376826 5.560219 48 H 3.427234 5.715116 5.378399 10.156574 6.479541 21 22 23 24 25 21 C 0.000000 22 C 1.381194 0.000000 23 C 2.404696 1.398172 0.000000 24 C 2.780673 2.419161 1.396987 0.000000 25 C 2.407824 2.781466 2.405197 1.382456 0.000000 26 C 8.010438 9.054309 9.017918 7.917489 6.705579 27 C 8.711333 9.629382 9.397467 8.181065 7.086255 28 C 10.088215 11.011385 10.762531 9.527845 8.452550 29 C 10.816226 11.836502 11.716788 10.542356 9.389634 30 C 10.267544 11.381437 11.422414 10.346402 9.112533 31 C 8.909743 10.042604 10.138069 9.111327 7.850439 32 H 8.859754 9.422979 9.178477 8.326507 7.691858 33 H 8.965827 10.018727 10.224589 9.407381 8.281639 34 H 5.161853 6.039018 5.864706 4.735538 3.559329 35 H 6.795793 8.059338 8.379486 7.516666 6.144859 36 H 2.916150 4.237658 5.263255 5.278199 4.283537 37 H 1.081002 2.127648 3.379902 3.861484 3.391662 38 H 2.141451 1.080256 2.149756 3.396617 3.861688 39 H 3.860971 3.396955 2.148863 1.080315 2.142152 40 H 3.384470 3.861224 3.385783 2.138434 1.079798 41 H 8.297452 9.103382 8.738240 7.465190 6.468029 42 H 11.891425 12.903192 12.758015 11.564116 10.430529 43 H 10.972630 12.136850 12.263519 11.238044 9.974274 44 H 6.687985 7.863546 8.214872 7.471965 6.225765 45 H 5.276129 6.330538 6.569934 5.821132 4.657012 46 H 6.378087 7.351710 7.219048 6.058801 4.838042 47 H 6.761590 7.902705 8.040233 7.066817 5.765409 48 H 7.788484 8.875643 8.857913 7.737284 6.466775 26 27 28 29 30 26 C 0.000000 27 C 1.390842 0.000000 28 C 2.398655 1.382612 0.000000 29 C 2.816027 2.424465 1.382412 0.000000 30 C 2.437074 2.783414 2.377692 1.387731 0.000000 31 C 1.389658 2.373258 2.711950 2.385199 1.380110 32 H 5.183491 5.182821 5.782352 6.348289 6.342699 33 H 3.340237 4.224857 4.646634 4.370497 3.508220 34 H 3.183017 3.590407 4.972396 5.854282 5.615973 35 H 2.705437 3.936473 4.874055 4.942963 4.030480 36 H 7.235959 8.264001 9.534043 9.935009 9.104285 37 H 8.304151 9.142867 10.501383 11.113234 10.441426 38 H 10.027463 10.649610 12.032212 12.824556 12.320933 39 H 8.147586 8.229609 9.529088 10.638424 10.582160 40 H 5.892501 6.152810 7.500161 8.492542 8.312005 41 H 2.140567 1.078112 2.142557 3.396468 3.861432 42 H 3.895370 3.394929 2.139103 1.079619 2.158967 43 H 3.399962 3.862728 3.372343 2.159775 1.079916 44 H 2.887012 4.182730 5.160535 5.220509 4.249729 45 H 3.444928 4.433607 5.670266 6.125476 5.453000 46 H 3.359198 3.616849 4.722814 5.487935 5.324370 47 H 3.998257 4.617605 5.529447 5.916082 5.449248 48 H 2.664535 3.043428 3.800997 4.218035 3.951755 31 32 33 34 35 31 C 0.000000 32 H 5.784924 0.000000 33 H 2.897887 4.150035 0.000000 34 H 4.418031 5.319482 5.200118 0.000000 35 H 2.795796 7.020207 4.412447 3.510863 0.000000 36 H 7.755262 9.303779 8.052673 5.284450 5.196721 37 H 9.066032 9.275559 9.017825 5.699265 6.814709 38 H 10.967948 10.217448 10.811815 7.063271 8.930246 39 H 9.418737 8.366750 9.793706 5.001713 8.048084 40 H 7.106889 7.203028 7.770234 2.753751 5.593366 41 H 3.357589 5.080153 4.917395 3.149791 4.415068 42 H 3.376613 7.039586 5.143382 6.903032 5.941012 43 H 2.128565 7.028478 3.755588 6.533559 4.520532 44 H 2.960269 5.149506 2.562771 3.526834 2.457740 45 H 4.132077 4.662043 3.720874 2.376763 3.251343 46 H 4.351174 7.430386 6.361104 2.581155 3.053566 47 H 4.501217 8.586114 6.690163 3.872755 2.513856 48 H 3.199968 7.619236 5.749624 3.675949 2.478455 36 37 38 39 40 36 H 0.000000 37 H 2.283555 0.000000 38 H 4.694996 2.453451 0.000000 39 H 6.291093 4.941749 4.287088 0.000000 40 H 4.752804 4.282704 4.941461 2.469768 0.000000 41 H 8.189366 8.841140 10.147738 7.409396 5.483269 42 H 10.990028 12.191738 13.895889 11.621835 9.514017 43 H 9.595148 11.060885 13.042049 11.528054 9.220033 44 H 5.530404 6.675696 8.659997 8.024441 5.823807 45 H 4.820563 5.442127 7.169047 6.361075 4.323315 46 H 5.807047 6.822090 8.376478 6.278603 3.953121 47 H 5.430833 6.960024 8.834574 7.472836 5.096743 48 H 6.718932 8.081146 9.867296 7.989591 5.618343 41 42 43 44 45 41 H 0.000000 42 H 4.275929 0.000000 43 H 4.940800 2.519934 0.000000 44 H 4.640669 6.229936 4.702391 0.000000 45 H 4.474392 7.182396 6.118840 1.768791 0.000000 46 H 3.382043 6.440513 6.187227 4.648654 4.319711 47 H 4.731611 6.820511 6.074854 4.775409 4.899777 48 H 3.324440 5.108107 4.707147 4.427838 4.770879 46 47 48 46 H 0.000000 47 H 1.770494 0.000000 48 H 1.767592 1.767883 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393428 0.0703517 0.0656439 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.7057213336 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.6658987783 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65150.chk" B after Tr= 0.000023 0.000019 -0.000024 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2240 260. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 3416 3304. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54787844 A.U. after 4 cycles NFock= 4 Conv=0.81D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000310 0.000000531 -0.000000584 2 9 0.000000976 0.000001059 0.000000247 3 9 0.000000949 0.000000784 0.000000500 4 8 0.000000057 0.000000084 0.000000070 5 7 0.000000923 -0.000000397 0.000000837 6 7 0.000000372 -0.000000353 0.000000829 7 7 0.000001429 -0.000000101 0.000001408 8 7 -0.000000445 -0.000000021 -0.000000452 9 7 -0.000002149 -0.000002311 -0.000000564 10 6 0.000000955 -0.000000529 0.000001101 11 6 0.000001254 0.000000136 0.000000947 12 6 0.000000541 0.000000323 0.000000388 13 6 0.000000377 0.000000063 0.000000084 14 6 0.000000043 0.000000702 -0.000000261 15 6 -0.000000086 0.000000809 -0.000000625 16 6 -0.000000143 0.000000326 -0.000000367 17 6 -0.000000801 0.000000004 -0.000000604 18 6 -0.000000668 -0.000000151 -0.000000632 19 6 -0.000001771 -0.000001872 -0.000000424 20 6 -0.000001002 -0.000000698 -0.000000461 21 6 -0.000001285 -0.000000931 -0.000000521 22 6 -0.000001665 -0.000001291 -0.000000542 23 6 -0.000001531 -0.000001599 -0.000000545 24 6 -0.000001269 -0.000001287 -0.000000483 25 6 -0.000001100 -0.000000767 -0.000000550 26 6 0.000000603 0.000000701 0.000000266 27 6 0.000000680 0.000000585 0.000000273 28 6 0.000001179 0.000000751 0.000000335 29 6 0.000001232 0.000001215 0.000000485 30 6 0.000001272 0.000001289 0.000000387 31 6 0.000001016 0.000000964 0.000000323 32 1 0.000000941 -0.000000829 0.000001385 33 1 0.000001191 0.000000408 0.000000896 34 1 -0.000000130 -0.000000158 -0.000000018 35 1 0.000000334 0.000000908 -0.000000276 36 1 -0.000000873 -0.000000002 -0.000000797 37 1 -0.000001169 -0.000000837 -0.000000610 38 1 -0.000001704 -0.000001531 -0.000000594 39 1 -0.000001374 -0.000001399 -0.000000445 40 1 -0.000000889 -0.000000656 -0.000000408 41 1 0.000000466 0.000000277 0.000000234 42 1 0.000001542 0.000001391 0.000000539 43 1 0.000001533 0.000001513 0.000000452 44 1 0.000000573 0.000000375 0.000000344 45 1 0.000000209 -0.000000156 0.000000303 46 1 -0.000000225 0.000000573 -0.000000559 47 1 -0.000000198 0.000001032 -0.000000830 48 1 0.000000138 0.000001071 -0.000000478 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002311 RMS 0.000000862 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 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= 2.46D-11 DEPred=-2.41D-11 R=-1.02D+00 Trust test=-1.02D+00 RLast= 1.52D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 Eigenvalues --- 0.00173 0.00196 0.00310 0.00371 0.00691 Eigenvalues --- 0.00860 0.01142 0.01376 0.01700 0.01776 Eigenvalues --- 0.01839 0.01878 0.01945 0.02113 0.02127 Eigenvalues --- 0.02183 0.02194 0.02222 0.02231 0.02237 Eigenvalues --- 0.02247 0.02257 0.02267 0.02281 0.02296 Eigenvalues --- 0.02310 0.02319 0.02320 0.02335 0.02404 Eigenvalues --- 0.02503 0.02589 0.02658 0.03770 0.04565 Eigenvalues --- 0.04861 0.05001 0.05392 0.05463 0.05590 Eigenvalues --- 0.05706 0.06019 0.06601 0.06758 0.07133 Eigenvalues --- 0.07617 0.08081 0.08322 0.09526 0.12798 Eigenvalues --- 0.15292 0.15551 0.15887 0.15922 0.15996 Eigenvalues --- 0.16001 0.16001 0.16003 0.16006 0.16021 Eigenvalues --- 0.16031 0.16130 0.16233 0.16700 0.17182 Eigenvalues --- 0.19021 0.19625 0.20968 0.22059 0.22245 Eigenvalues --- 0.22712 0.23006 0.23139 0.23777 0.24111 Eigenvalues --- 0.24488 0.24647 0.24897 0.25001 0.25008 Eigenvalues --- 0.25607 0.25786 0.26023 0.26425 0.27438 Eigenvalues --- 0.29720 0.29863 0.30634 0.30965 0.32535 Eigenvalues --- 0.33769 0.34294 0.34803 0.34988 0.35047 Eigenvalues --- 0.35136 0.35329 0.35526 0.35894 0.35955 Eigenvalues --- 0.35992 0.36022 0.36034 0.36084 0.36179 Eigenvalues --- 0.36504 0.36575 0.36637 0.37341 0.38356 Eigenvalues --- 0.39233 0.41306 0.41933 0.42929 0.43212 Eigenvalues --- 0.43499 0.44250 0.46140 0.46472 0.47200 Eigenvalues --- 0.47266 0.47540 0.48007 0.48353 0.48635 Eigenvalues --- 0.48856 0.50051 0.51082 0.52332 0.52822 Eigenvalues --- 0.53079 0.53695 0.54955 0.56202 0.60955 Eigenvalues --- 0.64658 0.68365 1.29424 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 220 219 218 217 216 215 214 213 212 211 RFO step: Lambda=-5.02065709D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.43890 0.56110 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002958 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27545 0.00000 -0.00000 0.00000 -0.00000 3.27545 R2 3.23734 -0.00000 -0.00000 0.00000 -0.00000 3.23734 R3 2.56532 0.00000 0.00000 0.00000 0.00000 2.56532 R4 2.53478 -0.00000 -0.00000 -0.00000 -0.00000 2.53478 R5 2.65006 -0.00000 -0.00000 -0.00000 -0.00000 2.65006 R6 1.83392 0.00000 0.00000 -0.00000 0.00000 1.83392 R7 2.54775 -0.00000 -0.00000 -0.00000 -0.00000 2.54775 R8 2.54093 0.00000 0.00000 0.00000 0.00000 2.54093 R9 2.72097 -0.00000 -0.00000 -0.00000 -0.00000 2.72097 R10 2.49165 0.00000 0.00000 -0.00000 0.00000 2.49165 R11 2.56303 -0.00000 -0.00000 0.00000 -0.00000 2.56303 R12 2.48691 0.00000 -0.00000 0.00000 -0.00000 2.48691 R13 2.45779 -0.00000 -0.00000 -0.00000 -0.00000 2.45779 R14 2.60049 0.00000 0.00000 -0.00000 0.00000 2.60049 R15 2.18994 -0.00000 0.00000 -0.00000 0.00000 2.18994 R16 2.03545 -0.00000 -0.00000 0.00000 -0.00000 2.03545 R17 2.03596 0.00000 0.00000 0.00000 0.00000 2.03596 R18 2.92436 0.00000 0.00000 0.00000 0.00000 2.92436 R19 2.05397 0.00000 0.00000 -0.00000 -0.00000 2.05397 R20 2.05527 0.00000 -0.00000 -0.00000 -0.00000 2.05527 R21 2.95011 -0.00000 -0.00000 0.00000 -0.00000 2.95011 R22 2.86655 0.00000 0.00000 0.00000 0.00000 2.86655 R23 2.88940 0.00000 0.00000 0.00000 0.00000 2.88940 R24 2.83308 -0.00000 0.00000 0.00000 0.00000 2.83308 R25 2.06002 -0.00000 0.00000 0.00000 0.00000 2.06002 R26 2.05621 0.00000 0.00000 -0.00000 0.00000 2.05621 R27 2.05719 -0.00000 -0.00000 0.00000 -0.00000 2.05719 R28 2.05700 -0.00000 -0.00000 0.00000 -0.00000 2.05700 R29 2.58350 0.00000 0.00000 0.00000 0.00000 2.58350 R30 2.03345 -0.00000 -0.00000 0.00000 -0.00000 2.03345 R31 2.77062 0.00000 0.00000 -0.00000 0.00000 2.77062 R32 2.69818 0.00000 -0.00000 0.00000 -0.00000 2.69818 R33 2.64210 0.00000 0.00000 -0.00000 0.00000 2.64210 R34 2.64100 0.00000 0.00000 -0.00000 0.00000 2.64100 R35 2.61008 0.00000 -0.00000 0.00000 -0.00000 2.61008 R36 2.04280 -0.00000 -0.00000 -0.00000 -0.00000 2.04280 R37 2.64216 0.00000 0.00000 0.00000 0.00000 2.64216 R38 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R39 2.63992 0.00000 -0.00000 0.00000 -0.00000 2.63992 R40 2.61246 0.00000 0.00000 0.00000 0.00000 2.61246 R41 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R42 2.04052 -0.00000 -0.00000 -0.00000 -0.00000 2.04052 R43 2.62831 0.00000 0.00000 0.00000 0.00000 2.62831 R44 2.62607 -0.00000 -0.00000 0.00000 -0.00000 2.62607 R45 2.61276 0.00000 -0.00000 0.00000 -0.00000 2.61276 R46 2.03734 0.00000 0.00000 -0.00000 0.00000 2.03734 R47 2.61238 0.00000 0.00000 0.00000 0.00000 2.61238 R48 2.62243 0.00000 -0.00000 0.00000 -0.00000 2.62243 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60803 0.00000 0.00000 0.00000 0.00000 2.60803 R51 2.04075 -0.00000 -0.00000 0.00000 -0.00000 2.04075 A1 1.56128 -0.00000 -0.00000 -0.00000 -0.00000 1.56128 A2 1.86094 0.00000 -0.00000 0.00000 -0.00000 1.86094 A3 1.91584 -0.00000 -0.00000 -0.00000 -0.00000 1.91584 A4 2.12337 0.00000 0.00000 0.00000 0.00000 2.12337 A5 2.24138 0.00000 0.00000 0.00000 0.00000 2.24138 A6 1.78269 0.00000 0.00000 0.00000 0.00000 1.78269 A7 1.78443 -0.00000 -0.00000 -0.00000 -0.00000 1.78443 A8 1.95915 -0.00000 0.00000 -0.00000 0.00000 1.95915 A9 2.01394 0.00000 -0.00000 0.00000 -0.00000 2.01394 A10 2.12032 -0.00000 0.00000 0.00000 0.00000 2.12032 A11 2.14890 -0.00000 -0.00000 -0.00000 -0.00000 2.14890 A12 1.92785 0.00000 0.00000 0.00000 0.00000 1.92785 A13 2.13772 -0.00000 -0.00000 -0.00000 -0.00000 2.13772 A14 2.21756 0.00000 0.00000 0.00000 0.00000 2.21756 A15 1.97336 -0.00000 -0.00000 -0.00000 -0.00000 1.97336 A16 1.88252 0.00000 0.00000 0.00000 0.00000 1.88252 A17 1.88178 0.00000 0.00000 0.00000 0.00000 1.88178 A18 1.92858 0.00000 0.00000 -0.00000 0.00000 1.92858 A19 1.89594 0.00000 0.00000 -0.00000 0.00000 1.89594 A20 1.90001 -0.00000 -0.00000 -0.00000 -0.00000 1.90001 A21 1.91750 -0.00000 0.00000 -0.00000 0.00000 1.91750 A22 1.92777 -0.00000 0.00000 0.00000 0.00000 1.92777 A23 1.86460 0.00000 -0.00000 -0.00000 -0.00000 1.86460 A24 1.90196 0.00000 0.00000 -0.00000 0.00000 1.90196 A25 1.93875 -0.00000 -0.00000 -0.00000 -0.00000 1.93874 A26 1.91326 -0.00000 -0.00000 0.00000 -0.00000 1.91326 A27 1.93988 -0.00000 0.00000 0.00000 0.00000 1.93988 A28 1.91813 0.00000 0.00000 -0.00000 0.00000 1.91813 A29 1.87935 0.00000 -0.00000 0.00000 -0.00000 1.87935 A30 1.91655 0.00000 -0.00000 0.00000 -0.00000 1.91655 A31 1.91307 -0.00000 -0.00000 0.00000 -0.00000 1.91307 A32 1.89601 -0.00000 -0.00000 0.00000 -0.00000 1.89601 A33 1.91589 -0.00000 -0.00000 -0.00000 -0.00000 1.91589 A34 1.92905 0.00000 0.00000 -0.00000 0.00000 1.92905 A35 1.92775 -0.00000 -0.00000 -0.00000 -0.00000 1.92775 A36 1.89987 0.00000 0.00000 0.00000 0.00000 1.89987 A37 1.89542 0.00000 0.00000 0.00000 0.00000 1.89542 A38 1.89522 -0.00000 -0.00000 -0.00000 -0.00000 1.89522 A39 1.98525 0.00000 -0.00000 0.00000 -0.00000 1.98525 A40 2.14614 -0.00000 -0.00000 -0.00000 -0.00000 2.14614 A41 2.15178 0.00000 0.00000 -0.00000 0.00000 2.15178 A42 1.92914 -0.00000 0.00000 -0.00000 0.00000 1.92914 A43 2.10859 -0.00000 -0.00000 -0.00000 -0.00000 2.10859 A44 2.24521 0.00000 0.00000 0.00000 0.00000 2.24521 A45 1.98991 -0.00000 -0.00000 0.00000 -0.00000 1.98991 A46 2.08527 0.00000 -0.00000 0.00000 -0.00000 2.08527 A47 2.20796 0.00000 0.00000 -0.00000 0.00000 2.20796 A48 2.11620 0.00000 0.00000 0.00000 0.00000 2.11620 A49 2.09149 -0.00000 0.00000 -0.00000 0.00000 2.09149 A50 2.07549 -0.00000 -0.00000 0.00000 -0.00000 2.07549 A51 2.10840 0.00000 0.00000 0.00000 0.00000 2.10841 A52 2.09659 0.00000 0.00000 0.00000 0.00000 2.09659 A53 2.07806 -0.00000 -0.00000 -0.00000 -0.00000 2.07806 A54 2.09106 0.00000 0.00000 -0.00000 0.00000 2.09106 A55 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0.00000 0.00000 2.07429 A74 2.13847 -0.00000 -0.00000 -0.00000 -0.00000 2.13847 A75 2.06400 0.00000 0.00000 0.00000 0.00000 2.06400 A76 2.09697 -0.00000 -0.00000 -0.00000 -0.00000 2.09697 A77 2.12219 -0.00000 -0.00000 -0.00000 -0.00000 2.12219 A78 2.07743 0.00000 -0.00000 -0.00000 -0.00000 2.07743 A79 2.12314 -0.00000 -0.00000 0.00000 -0.00000 2.12314 A80 2.08261 0.00000 0.00000 0.00000 0.00000 2.08261 A81 2.07537 0.00000 0.00000 0.00000 0.00000 2.07537 A82 2.05636 -0.00000 -0.00000 -0.00000 -0.00000 2.05636 A83 2.15123 0.00000 0.00000 0.00000 0.00000 2.15123 A84 3.14006 0.00000 0.00000 0.00000 0.00000 3.14006 A85 3.14321 0.00000 0.00000 0.00000 0.00000 3.14322 D1 -0.00011 -0.00000 -0.00000 0.00000 -0.00000 -0.00011 D2 3.13486 -0.00000 -0.00001 0.00000 -0.00001 3.13485 D3 0.00582 0.00000 0.00000 -0.00000 0.00000 0.00582 D4 -3.11403 0.00000 -0.00000 -0.00000 -0.00000 -3.11403 D5 1.19293 0.00000 -0.00000 0.00000 -0.00000 1.19292 D6 -0.90578 -0.00000 -0.00000 0.00000 -0.00000 -0.90578 D7 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D115 0.00533 0.00000 0.00000 0.00000 0.00000 0.00534 D116 3.13996 0.00000 0.00000 -0.00000 0.00000 3.13996 D117 -0.00564 -0.00000 -0.00000 -0.00000 -0.00000 -0.00564 D118 3.13151 -0.00000 0.00000 0.00000 0.00000 3.13151 D119 -3.14016 -0.00000 -0.00000 0.00000 -0.00000 -3.14016 D120 -0.00302 -0.00000 0.00000 0.00000 0.00000 -0.00302 D121 3.11986 0.00000 0.00000 0.00000 0.00000 3.11986 D122 0.00151 0.00000 0.00000 -0.00000 0.00000 0.00151 D123 -0.01739 0.00000 0.00000 0.00000 0.00000 -0.01739 D124 -3.13574 -0.00000 -0.00000 -0.00000 -0.00000 -3.13574 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000187 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-2.693281D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901151 8.086283 6.690734 2 9 0 -1.728369 11.014382 3.034129 3 9 0 2.309232 9.219943 -0.088456 4 8 0 1.183024 8.321559 4.465790 5 7 0 1.082104 11.276533 4.991512 6 7 0 2.353302 11.065665 5.388069 7 7 0 2.189114 12.999837 4.228908 8 7 0 -0.473191 7.322539 6.508629 9 7 0 3.562759 4.012997 12.045127 10 6 0 2.973049 12.125787 4.907896 11 6 0 1.006467 12.426896 4.299481 12 6 0 0.044188 10.308588 5.234527 13 6 0 0.064049 9.132851 4.228538 14 6 0 -1.251568 8.307418 4.386444 15 6 0 -1.243536 7.077581 3.477986 16 6 0 -1.419509 7.883122 5.814510 17 6 0 -2.169790 7.365896 8.062213 18 6 0 -0.873570 7.026030 7.791395 19 6 0 2.812862 4.525976 11.325766 20 6 0 0.072005 6.389152 8.713280 21 6 0 -0.186732 6.321747 10.085614 22 6 0 0.705721 5.710483 10.944438 23 6 0 1.886740 5.156826 10.440907 24 6 0 2.159062 5.225015 9.072418 25 6 0 1.257282 5.835940 8.221096 26 6 0 0.181200 9.636755 2.802573 27 6 0 1.215629 9.197572 1.983111 28 6 0 1.303582 9.659258 0.682832 29 6 0 0.394440 10.553037 0.148337 30 6 0 -0.638784 11.002664 0.958325 31 6 0 -0.723226 10.538856 2.255420 32 1 0 4.028623 12.277114 5.059658 33 1 0 0.081383 12.794391 3.887266 34 1 0 1.035048 7.887699 5.321171 35 1 0 -2.084295 8.956774 4.115795 36 1 0 -2.728248 7.215774 8.969674 37 1 0 -1.085727 6.764837 10.490640 38 1 0 0.501045 5.664416 12.004126 39 1 0 3.072607 4.797684 8.685245 40 1 0 1.460729 5.884201 7.161736 41 1 0 1.945487 8.504566 2.369602 42 1 0 0.500680 10.889586 -0.871969 43 1 0 -1.373828 11.707990 0.599934 44 1 0 -0.910519 10.826674 5.195704 45 1 0 0.187957 9.910934 6.236566 46 1 0 -0.383983 6.452761 3.711918 47 1 0 -2.151517 6.493597 3.618076 48 1 0 -1.181187 7.376829 2.433268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829073 0.000000 3 F 8.625004 5.410432 0.000000 4 O 4.656846 4.216297 4.776672 0.000000 5 N 5.378789 3.434942 5.616181 3.003072 0.000000 6 N 6.179233 4.712080 5.779357 3.122542 1.348209 7 N 7.490954 4.551505 5.739483 4.791097 2.185591 8 N 2.551755 5.222771 7.406994 2.813233 4.511614 9 N 9.329700 12.578295 13.263010 9.037322 10.424303 10 C 7.348627 5.181655 5.817914 4.227505 2.074583 11 C 6.310982 3.328008 5.588894 4.112495 1.344604 12 C 3.966636 2.912362 5.886402 2.415820 1.439876 13 C 3.993761 2.859989 4.866710 1.402351 2.492777 14 C 2.842495 3.063290 5.791091 2.435926 3.824628 15 C 3.753253 3.991300 5.470959 2.900247 5.032948 16 C 1.733293 4.198894 7.108841 2.963857 4.295420 17 C 1.713126 6.227996 9.483277 5.008883 5.941136 18 C 2.539030 6.266515 8.776989 4.119177 5.452594 19 C 8.173693 11.466187 12.351981 8.007627 9.417448 20 C 3.976255 7.542338 9.512578 4.796846 6.225621 21 C 4.691147 8.609350 10.869272 6.120286 7.218707 22 C 6.062009 9.830012 11.688127 7.001315 8.158426 23 C 6.750512 10.111396 11.294021 6.797998 8.233721 24 C 6.282119 9.224414 9.995179 5.635801 7.377974 25 C 4.969770 7.914228 9.033644 4.504013 6.329372 26 C 5.198331 2.365994 3.613904 2.345141 2.879576 27 C 6.351736 3.615600 2.342618 2.632899 3.659288 28 C 7.499928 4.069113 1.341349 4.014318 4.607532 29 C 7.729731 3.612056 2.345132 4.923592 4.944964 30 C 6.817925 2.344418 3.600646 4.775942 4.393525 31 C 5.516383 1.357507 4.053282 3.665506 3.359998 32 H 8.261068 6.232192 6.229421 4.908821 3.112520 33 H 6.238688 2.677961 5.791923 4.642686 2.127133 34 H 4.172386 4.758486 5.715111 0.970468 3.405156 35 H 2.838190 2.351688 6.086712 3.346844 4.021722 36 H 2.445659 7.117575 10.556639 6.066776 6.843561 37 H 4.413759 8.606461 11.378513 6.623400 7.436081 38 H 6.758144 10.679573 12.733494 8.021971 9.000569 39 H 7.104839 9.676354 9.854793 5.813090 7.718890 40 H 4.908870 7.316163 8.025735 3.644991 5.824987 41 H 6.506692 4.498666 2.585754 2.238046 3.911988 42 H 8.753595 4.499093 2.583111 5.962552 5.904929 43 H 7.248953 2.555797 4.497688 5.740231 5.050120 44 H 3.702361 2.318732 6.393022 3.345339 2.052953 45 H 3.616380 3.891722 6.706950 2.579131 2.052930 46 H 4.228223 4.803661 5.417892 2.552693 5.201496 47 H 3.541161 4.577942 6.408559 3.896053 5.934569 48 H 4.646247 3.727229 4.683929 3.257784 5.184090 6 7 8 9 10 6 N 0.000000 7 N 2.260892 0.000000 8 N 4.822418 6.672084 0.000000 9 N 9.773398 11.989306 7.608861 0.000000 10 C 1.318526 1.356297 6.124550 10.821514 0.000000 11 C 2.202711 1.316014 5.755362 11.718504 2.080451 12 C 2.434902 3.585358 3.287478 9.919631 3.462243 13 C 3.212625 4.412423 2.960520 9.977622 4.228649 14 C 4.648254 5.820816 2.465671 10.013752 5.718325 15 C 5.700042 6.886224 3.136596 10.290192 6.731168 16 C 4.954244 6.458875 1.300605 8.866873 6.173874 17 C 6.426328 8.089224 2.300858 7.743879 7.684729 18 C 5.701519 7.599849 1.376120 6.844970 7.008463 19 C 8.845054 11.070717 6.467126 1.158867 9.948459 20 C 6.175040 8.263952 2.455389 5.378910 7.470340 21 C 7.143070 9.194701 3.725380 4.819617 8.395228 22 C 7.890864 10.021650 4.864664 3.500806 9.095974 23 C 7.788660 10.009654 5.071725 2.586678 8.964413 24 C 6.908353 9.160150 4.231001 3.503763 8.101016 25 C 6.047919 8.253926 2.852552 4.823024 7.313229 26 C 3.666688 4.168509 4.417995 11.335184 4.292095 27 C 4.046951 4.522001 5.181523 11.559974 4.496369 28 C 5.021867 4.951594 6.523580 12.887431 5.169338 29 C 5.617359 5.085149 7.186252 13.940730 5.637035 30 C 5.345950 4.762607 6.661578 13.763197 5.468625 31 C 4.422221 4.293344 5.338259 12.521775 4.818343 32 H 2.093362 2.143891 6.849355 10.830947 1.077111 33 H 3.225294 2.145101 6.092641 12.481328 3.138543 34 H 3.441182 5.353397 2.001062 8.161753 4.678465 35 H 5.075270 5.883976 3.315424 10.918079 6.020531 36 H 7.312434 8.950457 3.339673 7.700192 8.550500 37 H 7.507347 9.423857 4.067264 5.621163 8.739591 38 H 8.739368 10.821829 5.822284 3.478930 9.910429 39 H 7.118733 9.376290 4.866748 3.484937 8.244960 40 H 5.548887 7.730737 2.497080 5.636261 6.806196 41 H 3.979534 4.870712 4.937484 10.789140 4.540051 42 H 6.530795 5.772600 8.255028 14.950423 6.406843 43 H 6.101665 5.247178 7.413232 14.648387 6.134202 44 H 3.278208 3.907051 3.767492 10.646643 4.105195 45 H 2.596550 4.192450 2.685316 8.939481 3.798378 46 H 5.619706 7.053532 2.930199 9.537903 6.699496 47 H 6.658083 7.845084 3.443722 10.479576 7.723106 48 H 5.901777 6.797166 4.136759 11.234243 6.777467 11 12 13 14 15 11 C 0.000000 12 C 2.507492 0.000000 13 C 3.426939 1.547503 0.000000 14 C 4.698551 2.530397 1.561129 0.000000 15 C 5.861104 3.896547 2.548969 1.529006 0.000000 16 C 5.369037 2.891656 2.505609 1.499202 2.477742 17 C 7.061195 4.642946 4.775901 3.903956 4.685745 18 C 6.700549 4.260873 4.244028 3.657667 4.329552 19 C 10.726429 8.843493 8.896624 8.886681 9.195255 20 C 7.537187 5.240657 5.257458 4.914581 5.441773 21 C 8.495640 6.283412 6.501580 6.128402 6.734156 22 C 9.452836 7.360930 7.564897 7.319996 7.836865 23 C 9.557505 7.552619 7.597665 7.512106 7.872115 24 C 8.716449 6.711543 6.566844 6.564447 6.804950 25 C 7.673504 5.513236 5.313563 5.206447 5.503894 26 C 3.272107 2.526763 1.516911 2.515673 3.005900 27 C 3.979680 3.630198 2.524335 3.557449 3.574425 28 C 4.563797 4.767140 3.792832 4.698192 4.578838 29 C 4.595424 5.104092 4.332911 5.070867 5.084125 30 C 3.987307 4.385669 3.832032 4.403618 4.703265 31 C 3.276388 3.084967 2.547518 3.130451 3.707535 32 H 3.119893 4.447628 5.127865 6.640190 7.571823 33 H 1.077384 2.827669 3.677451 4.707320 5.882588 34 H 4.652846 2.617254 1.920180 2.505693 3.040653 35 H 4.650623 2.758514 2.158494 1.090114 2.155236 36 H 7.931872 5.585985 5.826704 4.937435 5.690527 37 H 8.646770 6.439068 6.792893 6.298275 7.021397 38 H 10.263924 8.222197 8.525303 8.251436 8.816783 39 H 9.039288 7.172785 6.907050 7.035369 7.137406 40 H 7.155816 5.029505 4.594355 4.575018 4.723052 41 H 4.471114 3.882941 2.718491 3.785193 3.665334 42 H 5.418766 6.151035 5.412202 6.114644 6.041174 43 H 4.457497 5.044655 4.676066 5.090824 5.453517 44 H 2.653066 1.086915 2.180419 2.667933 4.137288 45 H 3.279073 1.087603 2.157068 2.840149 4.205570 46 H 6.161889 4.167622 2.765956 2.155793 1.088097 47 H 6.755828 4.689157 3.499580 2.165697 1.088619 48 H 5.811347 4.236013 2.803073 2.164681 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.425409 0.000000 18 C 2.222775 1.367128 0.000000 19 C 7.717340 6.598693 5.686109 0.000000 20 C 3.586004 2.530526 1.466151 4.220048 0.000000 21 C 4.711683 3.019423 2.496237 3.709493 1.398137 22 C 5.962644 4.395018 3.763842 2.447144 2.416661 23 C 6.306149 5.195538 4.258304 1.427813 2.792236 24 C 5.521382 4.933847 3.752536 2.448202 2.416609 25 C 4.140992 3.756439 2.478202 3.711444 1.397559 26 C 3.835266 6.192558 5.728592 10.280590 6.745022 27 C 4.832324 7.195247 6.543432 10.566938 7.381753 28 C 6.074867 8.472254 7.887049 11.912203 8.757767 29 C 6.521071 8.908567 8.512576 12.927070 9.528911 30 C 5.824398 8.126210 7.909462 12.702173 9.051467 31 C 4.494982 6.773409 6.558168 11.442457 7.717279 32 H 7.039823 8.459061 7.685556 10.041032 7.979466 33 H 5.485209 7.208781 7.030516 11.452466 8.019825 34 H 2.503649 4.249303 3.238410 7.107529 3.831384 35 H 2.116673 4.255869 4.324773 9.777413 5.690271 36 H 3.480403 1.076056 2.205487 6.594701 2.930948 37 H 4.819560 2.726485 2.720139 4.572629 2.154179 38 H 6.850002 5.056390 4.635802 2.664717 3.396908 39 H 6.159558 5.870827 4.619178 2.667142 3.396641 40 H 3.755858 4.023301 2.673797 4.583905 2.142620 41 H 4.855593 7.116031 6.287208 9.838415 6.944579 42 H 7.578585 9.968320 9.584857 13.950859 10.597862 43 H 6.467110 8.670233 8.595820 13.570305 9.808510 44 H 3.050654 4.666864 4.602594 9.546729 5.747199 45 H 2.621850 3.920354 3.444851 7.860525 4.307030 46 H 2.745750 4.790406 4.148549 8.479564 5.022509 47 H 2.700174 4.528972 4.396956 9.376837 5.560222 48 H 3.427233 5.715109 5.378402 10.156590 6.479549 21 22 23 24 25 21 C 0.000000 22 C 1.381194 0.000000 23 C 2.404696 1.398172 0.000000 24 C 2.780672 2.419161 1.396987 0.000000 25 C 2.407824 2.781466 2.405197 1.382456 0.000000 26 C 8.010452 9.054320 9.017915 7.917471 6.705561 27 C 8.711346 9.629392 9.397464 8.181048 7.086238 28 C 10.088227 11.011395 10.762528 9.527828 8.452534 29 C 10.816240 11.836512 11.716785 10.542339 9.389618 30 C 10.267558 11.381447 11.422411 10.346385 9.112516 31 C 8.909757 10.042615 10.138065 9.111309 7.850422 32 H 8.859788 9.423002 9.178453 8.326440 7.691797 33 H 8.965853 10.018744 10.224575 9.407338 8.281598 34 H 5.161867 6.039028 5.864703 4.735519 3.559307 35 H 6.795797 8.059340 8.379485 7.516663 6.144855 36 H 2.916146 4.237657 5.263260 5.278207 4.283545 37 H 1.081002 2.127647 3.379902 3.861484 3.391662 38 H 2.141451 1.080256 2.149756 3.396617 3.861688 39 H 3.860971 3.396955 2.148863 1.080315 2.142152 40 H 3.384470 3.861224 3.385782 2.138434 1.079798 41 H 8.297464 9.103392 8.738237 7.465173 6.468012 42 H 11.891438 12.903202 12.758011 11.564100 10.430513 43 H 10.972645 12.136860 12.263515 11.238027 9.974258 44 H 6.688008 7.863561 8.214864 7.471936 6.225736 45 H 5.276156 6.330555 6.569923 5.821095 4.656972 46 H 6.378093 7.351719 7.219067 6.058828 4.838068 47 H 6.761579 7.902699 8.040242 7.066840 5.765432 48 H 7.788487 8.875649 8.857927 7.737304 6.466794 26 27 28 29 30 26 C 0.000000 27 C 1.390842 0.000000 28 C 2.398655 1.382612 0.000000 29 C 2.816027 2.424465 1.382412 0.000000 30 C 2.437074 2.783414 2.377692 1.387731 0.000000 31 C 1.389658 2.373258 2.711950 2.385199 1.380110 32 H 5.183492 5.182823 5.782355 6.348291 6.342700 33 H 3.340238 4.224859 4.646636 4.370499 3.508222 34 H 3.183017 3.590407 4.972396 5.854282 5.615973 35 H 2.705438 3.936473 4.874056 4.942964 4.030482 36 H 7.235964 8.264003 9.534045 9.935013 9.104291 37 H 8.304179 9.142892 10.501408 11.113261 10.441454 38 H 10.027480 10.649628 12.032229 12.824574 12.320951 39 H 8.147557 8.229580 9.529059 10.638395 10.582131 40 H 5.892467 6.152777 7.500130 8.492512 8.311975 41 H 2.140567 1.078112 2.142557 3.396468 3.861432 42 H 3.895370 3.394929 2.139103 1.079619 2.158967 43 H 3.399962 3.862728 3.372343 2.159775 1.079916 44 H 2.887011 4.182730 5.160534 5.220508 4.249729 45 H 3.444928 4.433607 5.670266 6.125476 5.453000 46 H 3.359191 3.616839 4.722803 5.487924 5.324361 47 H 3.998257 4.617604 5.529447 5.916083 5.449250 48 H 2.664536 3.043432 3.800998 4.218033 3.951751 31 32 33 34 35 31 C 0.000000 32 H 5.784925 0.000000 33 H 2.897888 4.150035 0.000000 34 H 4.418031 5.319478 5.200115 0.000000 35 H 2.795798 7.020207 4.412447 3.510863 0.000000 36 H 7.755269 9.303800 8.052693 5.284454 5.196720 37 H 9.066061 9.275631 9.017883 5.699290 6.814717 38 H 10.967966 10.217496 10.811850 7.063287 8.930251 39 H 9.418708 8.366643 9.793639 5.001683 8.048077 40 H 7.106857 7.202926 7.770166 2.753704 5.593358 41 H 3.357589 5.080155 4.917397 3.149792 4.415068 42 H 3.376613 7.039588 5.143385 6.903033 5.941014 43 H 2.128565 7.028479 3.755590 6.533559 4.520534 44 H 2.960268 5.149506 2.562770 3.526833 2.457738 45 H 4.132077 4.662043 3.720873 2.376761 3.251341 46 H 4.351166 7.430383 6.361100 2.581161 3.053565 47 H 4.501219 8.586114 6.690166 3.872757 2.513859 48 H 3.199964 7.619241 5.749624 3.675959 2.478452 36 37 38 39 40 36 H 0.000000 37 H 2.283540 0.000000 38 H 4.694991 2.453449 0.000000 39 H 6.291103 4.941749 4.287088 0.000000 40 H 4.752815 4.282704 4.941461 2.469767 0.000000 41 H 8.189367 8.841164 10.147755 7.409367 5.483234 42 H 10.990032 12.191764 13.895906 11.621807 9.513989 43 H 9.595155 11.060914 13.042068 11.528025 9.220004 44 H 5.530424 6.675744 8.660025 8.024395 5.823756 45 H 4.820582 5.442181 7.169079 6.361019 4.323247 46 H 5.807044 6.822089 8.376484 6.278636 3.953159 47 H 5.430815 6.960000 8.834560 7.472870 5.096784 48 H 6.718924 8.081144 9.867299 7.989617 5.618369 41 42 43 44 45 41 H 0.000000 42 H 4.275929 0.000000 43 H 4.940800 2.519933 0.000000 44 H 4.640669 6.229935 4.702390 0.000000 45 H 4.474393 7.182396 6.118840 1.768791 0.000000 46 H 3.382033 6.440502 6.187218 4.648653 4.319713 47 H 4.731609 6.820511 6.074856 4.775410 4.899777 48 H 3.324446 5.108104 4.707141 4.427837 4.770882 46 47 48 46 H 0.000000 47 H 1.770494 0.000000 48 H 1.767593 1.767883 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393424 0.0703519 0.0656439 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.7056201813 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.6657976306 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65150.chk" B after Tr= -0.000013 -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= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 3019 2808. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2789 837. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54787844 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 -0.000000290 0.000000538 -0.000000626 2 9 0.000000979 0.000001061 0.000000252 3 9 0.000001022 0.000000759 0.000000445 4 8 0.000000091 0.000000022 0.000000071 5 7 0.000000717 0.000000019 0.000000654 6 7 0.000000707 -0.000000522 0.000000926 7 7 0.000001139 -0.000000179 0.000001248 8 7 -0.000000470 -0.000000073 -0.000000304 9 7 -0.000002068 -0.000002316 -0.000000488 10 6 0.000001016 -0.000000576 0.000001252 11 6 0.000001151 0.000000138 0.000000971 12 6 0.000000421 0.000000075 0.000000366 13 6 0.000000351 0.000000380 0.000000085 14 6 0.000000115 0.000000627 -0.000000276 15 6 -0.000000052 0.000000826 -0.000000580 16 6 -0.000000271 0.000000398 -0.000000472 17 6 -0.000000568 0.000000002 -0.000000648 18 6 -0.000000712 -0.000000250 -0.000000442 19 6 -0.000001945 -0.000001881 -0.000000592 20 6 -0.000001030 -0.000000646 -0.000000596 21 6 -0.000001212 -0.000000913 -0.000000608 22 6 -0.000001479 -0.000001337 -0.000000570 23 6 -0.000001592 -0.000001498 -0.000000562 24 6 -0.000001393 -0.000001267 -0.000000457 25 6 -0.000001094 -0.000000867 -0.000000390 26 6 0.000000676 0.000000640 0.000000209 27 6 0.000000674 0.000000582 0.000000286 28 6 0.000000972 0.000000849 0.000000432 29 6 0.000001311 0.000001175 0.000000469 30 6 0.000001296 0.000001249 0.000000415 31 6 0.000001013 0.000000954 0.000000295 32 1 0.000001008 -0.000000816 0.000001404 33 1 0.000001355 0.000000386 0.000000954 34 1 -0.000000134 -0.000000151 -0.000000025 35 1 0.000000311 0.000000899 -0.000000264 36 1 -0.000000863 -0.000000029 -0.000000755 37 1 -0.000001198 -0.000000765 -0.000000597 38 1 -0.000001688 -0.000001501 -0.000000629 39 1 -0.000001433 -0.000001409 -0.000000419 40 1 -0.000000910 -0.000000677 -0.000000426 41 1 0.000000461 0.000000302 0.000000234 42 1 0.000001538 0.000001386 0.000000562 43 1 0.000001519 0.000001516 0.000000458 44 1 0.000000632 0.000000362 0.000000333 45 1 0.000000233 -0.000000132 0.000000290 46 1 -0.000000250 0.000000573 -0.000000574 47 1 -0.000000226 0.000001028 -0.000000831 48 1 0.000000171 0.000001057 -0.000000478 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002316 RMS 0.000000860 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 0.000000028 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= -4.59D-11 DEPred=-2.69D-11 R= 1.71D+00 Trust test= 1.71D+00 RLast= 8.52D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 Eigenvalues --- 0.00173 0.00196 0.00310 0.00371 0.00691 Eigenvalues --- 0.00860 0.01142 0.01376 0.01700 0.01776 Eigenvalues --- 0.01839 0.01878 0.01945 0.02113 0.02127 Eigenvalues --- 0.02183 0.02194 0.02222 0.02231 0.02237 Eigenvalues --- 0.02247 0.02257 0.02267 0.02281 0.02296 Eigenvalues --- 0.02310 0.02319 0.02320 0.02335 0.02404 Eigenvalues --- 0.02503 0.02589 0.02658 0.03770 0.04565 Eigenvalues --- 0.04861 0.05001 0.05392 0.05463 0.05590 Eigenvalues --- 0.05706 0.06019 0.06601 0.06758 0.07133 Eigenvalues --- 0.07617 0.08081 0.08322 0.09526 0.12798 Eigenvalues --- 0.15292 0.15551 0.15887 0.15922 0.15996 Eigenvalues --- 0.16001 0.16001 0.16003 0.16006 0.16021 Eigenvalues --- 0.16031 0.16130 0.16233 0.16700 0.17182 Eigenvalues --- 0.19021 0.19625 0.20968 0.22059 0.22245 Eigenvalues --- 0.22712 0.23006 0.23139 0.23777 0.24111 Eigenvalues --- 0.24488 0.24647 0.24897 0.25001 0.25008 Eigenvalues --- 0.25607 0.25786 0.26023 0.26425 0.27438 Eigenvalues --- 0.29720 0.29863 0.30634 0.30965 0.32535 Eigenvalues --- 0.33769 0.34294 0.34803 0.34988 0.35047 Eigenvalues --- 0.35136 0.35329 0.35526 0.35894 0.35955 Eigenvalues --- 0.35992 0.36022 0.36034 0.36084 0.36179 Eigenvalues --- 0.36504 0.36575 0.36637 0.37341 0.38356 Eigenvalues --- 0.39233 0.41306 0.41933 0.42929 0.43212 Eigenvalues --- 0.43499 0.44250 0.46140 0.46472 0.47200 Eigenvalues --- 0.47266 0.47540 0.48007 0.48353 0.48635 Eigenvalues --- 0.48856 0.50051 0.51082 0.52332 0.52822 Eigenvalues --- 0.53079 0.53695 0.54955 0.56202 0.60955 Eigenvalues --- 0.64658 0.68365 1.29424 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 221 220 219 218 217 216 215 214 213 212 RFO step: Lambda=-1.48957814D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72891030D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003563 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27545 -0.00000 0.00000 -0.00000 -0.00000 3.27545 R2 3.23734 0.00000 0.00000 0.00000 0.00000 3.23734 R3 2.56532 0.00000 0.00000 -0.00000 -0.00000 2.56532 R4 2.53478 0.00000 0.00000 0.00000 0.00000 2.53478 R5 2.65006 -0.00000 0.00000 0.00000 0.00000 2.65006 R6 1.83392 0.00000 0.00000 0.00000 0.00000 1.83392 R7 2.54775 0.00000 0.00000 0.00000 0.00000 2.54775 R8 2.54093 -0.00000 0.00000 -0.00000 -0.00000 2.54093 R9 2.72097 0.00000 0.00000 0.00000 0.00000 2.72097 R10 2.49165 0.00000 0.00000 -0.00000 -0.00000 2.49165 R11 2.56303 0.00000 0.00000 0.00000 0.00000 2.56303 R12 2.48691 -0.00000 0.00000 -0.00000 -0.00000 2.48691 R13 2.45779 0.00000 0.00000 0.00000 0.00000 2.45779 R14 2.60049 -0.00000 0.00000 -0.00000 -0.00000 2.60049 R15 2.18994 0.00000 0.00000 0.00000 0.00000 2.18994 R16 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R17 2.03596 -0.00000 0.00000 -0.00000 -0.00000 2.03596 R18 2.92436 -0.00000 0.00000 -0.00000 -0.00000 2.92436 R19 2.05397 -0.00000 0.00000 -0.00000 -0.00000 2.05397 R20 2.05527 -0.00000 0.00000 0.00000 0.00000 2.05527 R21 2.95011 0.00000 0.00000 0.00000 0.00000 2.95011 R22 2.86655 -0.00000 0.00000 -0.00000 -0.00000 2.86655 R23 2.88940 0.00000 0.00000 -0.00000 -0.00000 2.88940 R24 2.83308 -0.00000 0.00000 -0.00000 -0.00000 2.83308 R25 2.06002 -0.00000 0.00000 -0.00000 -0.00000 2.06002 R26 2.05621 -0.00000 0.00000 -0.00000 -0.00000 2.05621 R27 2.05719 0.00000 0.00000 -0.00000 -0.00000 2.05719 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58350 -0.00000 0.00000 -0.00000 -0.00000 2.58350 R30 2.03345 0.00000 0.00000 0.00000 0.00000 2.03345 R31 2.77062 -0.00000 0.00000 -0.00000 -0.00000 2.77062 R32 2.69818 -0.00000 0.00000 -0.00000 -0.00000 2.69818 R33 2.64210 -0.00000 0.00000 -0.00000 -0.00000 2.64210 R34 2.64100 -0.00000 0.00000 -0.00000 -0.00000 2.64100 R35 2.61008 -0.00000 0.00000 0.00000 0.00000 2.61008 R36 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 R37 2.64216 -0.00000 0.00000 -0.00000 -0.00000 2.64216 R38 2.04139 -0.00000 0.00000 -0.00000 -0.00000 2.04139 R39 2.63992 -0.00000 0.00000 0.00000 0.00000 2.63992 R40 2.61246 -0.00000 0.00000 -0.00000 -0.00000 2.61246 R41 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R42 2.04052 0.00000 0.00000 0.00000 0.00000 2.04052 R43 2.62831 -0.00000 0.00000 -0.00000 -0.00000 2.62831 R44 2.62607 -0.00000 0.00000 0.00000 0.00000 2.62607 R45 2.61276 -0.00000 0.00000 0.00000 0.00000 2.61276 R46 2.03734 -0.00000 0.00000 -0.00000 -0.00000 2.03734 R47 2.61238 -0.00000 0.00000 -0.00000 -0.00000 2.61238 R48 2.62243 -0.00000 0.00000 0.00000 0.00000 2.62243 R49 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60803 -0.00000 0.00000 -0.00000 -0.00000 2.60803 R51 2.04075 0.00000 0.00000 0.00000 0.00000 2.04075 A1 1.56128 -0.00000 0.00000 0.00000 0.00000 1.56128 A2 1.86094 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000225 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-1.091383D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901139 8.086299 6.690736 2 9 0 -1.728376 11.014369 3.034123 3 9 0 2.309250 9.219961 -0.088448 4 8 0 1.183031 8.321568 4.465794 5 7 0 1.082087 11.276543 4.991515 6 7 0 2.353286 11.065685 5.388074 7 7 0 2.189084 12.999855 4.228911 8 7 0 -0.473188 7.322529 6.508625 9 7 0 3.562744 4.012966 12.045122 10 6 0 2.973025 12.125812 4.907902 11 6 0 1.006442 12.426904 4.299483 12 6 0 0.044179 10.308589 5.234527 13 6 0 0.064052 9.132852 4.228538 14 6 0 -1.251561 8.307410 4.386440 15 6 0 -1.243515 7.077570 3.477986 16 6 0 -1.419503 7.883118 5.814507 17 6 0 -2.169779 7.365915 8.062217 18 6 0 -0.873563 7.026033 7.791394 19 6 0 2.812851 4.525950 11.325762 20 6 0 0.072008 6.389150 8.713279 21 6 0 -0.186701 6.321800 10.085620 22 6 0 0.705748 5.710528 10.944444 23 6 0 1.886733 5.156809 10.440904 24 6 0 2.159028 5.224944 9.072406 25 6 0 1.257253 5.835877 8.221085 26 6 0 0.181204 9.636757 2.802573 27 6 0 1.215639 9.197582 1.983115 28 6 0 1.303593 9.659269 0.682836 29 6 0 0.394446 10.553040 0.148339 30 6 0 -0.638785 11.002659 0.958322 31 6 0 -0.723227 10.538851 2.255417 32 1 0 4.028598 12.277148 5.059665 33 1 0 0.081355 12.794392 3.887266 34 1 0 1.035055 7.887703 5.321173 35 1 0 -2.084291 8.956759 4.115785 36 1 0 -2.728233 7.215799 8.969681 37 1 0 -1.085668 6.764942 10.490651 38 1 0 0.501095 5.664504 12.004138 39 1 0 3.072548 4.797564 8.685227 40 1 0 1.460677 5.884098 7.161719 41 1 0 1.945502 8.504582 2.369608 42 1 0 0.500687 10.889591 -0.871967 43 1 0 -1.373833 11.707980 0.599929 44 1 0 -0.910532 10.826667 5.195702 45 1 0 0.187949 9.910935 6.236566 46 1 0 -0.383962 6.452754 3.711928 47 1 0 -2.151494 6.493583 3.618069 48 1 0 -1.181157 7.376816 2.433268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829056 0.000000 3 F 8.625003 5.410432 0.000000 4 O 4.656841 4.216297 4.776673 0.000000 5 N 5.378764 3.434941 5.616180 3.003074 0.000000 6 N 6.179211 4.712079 5.779354 3.122543 1.348209 7 N 7.490926 4.551502 5.739480 4.791098 2.185591 8 N 2.551755 5.222772 7.406996 2.813236 4.511622 9 N 9.329698 12.578303 13.263015 9.037328 10.424327 10 C 7.348603 5.181653 5.817910 4.227506 2.074583 11 C 6.310954 3.328006 5.588893 4.112497 1.344604 12 C 3.966612 2.912362 5.886401 2.415820 1.439876 13 C 3.993752 2.859988 4.866710 1.402351 2.492778 14 C 2.842496 3.063289 5.791092 2.435926 3.824628 15 C 3.753267 3.991302 5.470963 2.900245 5.032948 16 C 1.733293 4.198890 7.108842 2.963858 4.295417 17 C 1.713126 6.227984 9.483276 5.008878 5.941116 18 C 2.539030 6.266511 8.776989 4.119175 5.452589 19 C 8.173691 11.466194 12.351986 8.007633 9.417470 20 C 3.976254 7.542337 9.512578 4.796847 6.225625 21 C 4.691147 8.609331 10.869258 6.120268 7.218671 22 C 6.062008 9.829998 11.688116 7.001302 8.158402 23 C 6.750510 10.111401 11.294024 6.798002 8.233738 24 C 6.282117 9.224436 9.995198 5.635825 7.378030 25 C 4.969767 7.914249 9.033663 4.504040 6.329428 26 C 5.198324 2.365994 3.613904 2.345141 2.879575 27 C 6.351733 3.615600 2.342618 2.632900 3.659287 28 C 7.499924 4.069113 1.341349 4.014318 4.607532 29 C 7.729726 3.612056 2.345131 4.923592 4.944963 30 C 6.817916 2.344418 3.600645 4.775942 4.393524 31 C 5.516372 1.357507 4.053282 3.665506 3.359997 32 H 8.261045 6.232190 6.229416 4.908823 3.112520 33 H 6.238659 2.677959 5.791923 4.642687 2.127133 34 H 4.172381 4.758486 5.715111 0.970468 3.405161 35 H 2.838189 2.351686 6.086711 3.346845 4.021722 36 H 2.445661 7.117563 10.556638 6.066771 6.843537 37 H 4.413759 8.606423 11.378485 6.623366 7.436007 38 H 6.758145 10.679549 12.733474 8.021948 9.000523 39 H 7.104836 9.676389 9.854826 5.813130 7.718977 40 H 4.908865 7.316201 8.025770 3.645046 5.825083 41 H 6.506691 4.498666 2.585754 2.238046 3.911988 42 H 8.753590 4.499093 2.583111 5.962552 5.904928 43 H 7.248942 2.555797 4.497688 5.740231 5.050119 44 H 3.702331 2.318733 6.393023 3.345339 2.052953 45 H 3.616356 3.891723 6.706949 2.579130 2.052930 46 H 4.228233 4.803666 5.417904 2.552694 5.201498 47 H 3.541186 4.577940 6.408561 3.896053 5.934569 48 H 4.646261 3.727234 4.683928 3.257777 5.184089 6 7 8 9 10 6 N 0.000000 7 N 2.260892 0.000000 8 N 4.822428 6.672092 0.000000 9 N 9.773429 11.989339 7.608860 0.000000 10 C 1.318526 1.356297 6.124559 10.821550 0.000000 11 C 2.202711 1.316014 5.755368 11.718531 2.080451 12 C 2.434902 3.585358 3.287484 9.919646 3.462243 13 C 3.212625 4.412422 2.960523 9.977629 4.228649 14 C 4.648255 5.820815 2.465670 10.013750 5.718325 15 C 5.700042 6.886224 3.136587 10.290177 6.731168 16 C 4.954243 6.458871 1.300605 8.866872 6.173872 17 C 6.426310 8.089203 2.300859 7.743876 7.684709 18 C 5.701517 7.599844 1.376120 6.844969 7.008460 19 C 8.845081 11.070746 6.467125 1.158867 9.948491 20 C 6.175046 8.263957 2.455389 5.378909 7.470347 21 C 7.143033 9.194662 3.725376 4.819617 8.395188 22 C 7.890838 10.021624 4.864661 3.500805 9.095947 23 C 7.788683 10.009677 5.071724 2.586678 8.964438 24 C 6.908422 9.160217 4.231004 3.503762 8.101090 25 C 6.047986 8.253989 2.852556 4.823023 7.313299 26 C 3.666687 4.168507 4.417997 11.335191 4.292094 27 C 4.046949 4.521999 5.181525 11.559980 4.496367 28 C 5.021865 4.951591 6.523582 12.887437 5.169334 29 C 5.617356 5.085145 7.186253 13.940737 5.637031 30 C 5.345948 4.762603 6.661579 13.763204 5.468621 31 C 4.422220 4.293341 5.338260 12.521783 4.818340 32 H 2.093362 2.143891 6.849366 10.830989 1.077111 33 H 3.225295 2.145101 6.092646 12.481352 3.138543 34 H 3.441189 5.353402 2.001065 8.161758 4.678471 35 H 5.075271 5.883974 3.315425 10.918080 6.020531 36 H 7.312412 8.950430 3.339673 7.700186 8.550475 37 H 7.507269 9.423774 4.067255 5.621164 8.739508 38 H 8.739317 10.821775 5.822279 3.478930 9.910374 39 H 7.118840 9.376397 4.866753 3.484936 8.245077 40 H 5.549001 7.730843 2.497088 5.636261 6.806312 41 H 3.979532 4.870710 4.937486 10.789145 4.540049 42 H 6.530792 5.772595 8.255029 14.950429 6.406838 43 H 6.101663 5.247173 7.413233 14.648394 6.134198 44 H 3.278208 3.907051 3.767495 10.646656 4.105195 45 H 2.596550 4.192451 2.685324 8.939497 3.798378 46 H 5.619709 7.053536 2.930185 9.537881 6.699500 47 H 6.658084 7.845083 3.443715 10.479561 7.723106 48 H 5.901773 6.797163 4.136751 11.234226 6.777463 11 12 13 14 15 11 C 0.000000 12 C 2.507492 0.000000 13 C 3.426939 1.547503 0.000000 14 C 4.698550 2.530397 1.561129 0.000000 15 C 5.861104 3.896546 2.548969 1.529006 0.000000 16 C 5.369032 2.891653 2.505608 1.499202 2.477743 17 C 7.061173 4.642927 4.775894 3.903957 4.685753 18 C 6.700543 4.260868 4.244026 3.657666 4.329550 19 C 10.726453 8.843506 8.896630 8.886680 9.195241 20 C 7.537190 5.240658 5.257459 4.914580 5.441766 21 C 8.495603 6.283382 6.501562 6.128395 6.734157 22 C 9.452811 7.360909 7.564884 7.319991 7.836863 23 C 9.557523 7.552629 7.597669 7.512104 7.872102 24 C 8.716506 6.711583 6.566866 6.564449 6.804929 25 C 7.673559 5.513278 5.313587 5.206451 5.503874 26 C 3.272106 2.526763 1.516911 2.515673 3.005902 27 C 3.979679 3.630198 2.524335 3.557450 3.574427 28 C 4.563796 4.767140 3.792832 4.698192 4.578842 29 C 4.595422 5.104092 4.332911 5.070867 5.084129 30 C 3.987304 4.385669 3.832032 4.403618 4.703268 31 C 3.276386 3.084968 2.547517 3.130450 3.707538 32 H 3.119893 4.447628 5.127864 6.640190 7.571822 33 H 1.077384 2.827669 3.677451 4.707319 5.882589 34 H 4.652850 2.617256 1.920181 2.505692 3.040647 35 H 4.650622 2.758516 2.158495 1.090113 2.155236 36 H 7.931845 5.585964 5.826696 4.937436 5.690537 37 H 8.646693 6.439008 6.792858 6.298264 7.021404 38 H 10.263876 8.222161 8.525280 8.251429 8.816784 39 H 9.039379 7.172847 6.907087 7.035375 7.137379 40 H 7.155910 5.029579 4.594401 4.575025 4.723020 41 H 4.471114 3.882941 2.718491 3.785194 3.665336 42 H 5.418764 6.151035 5.412202 6.114644 6.041178 43 H 4.457494 5.044655 4.676066 5.090823 5.453521 44 H 2.653066 1.086915 2.180419 2.667932 4.137288 45 H 3.279074 1.087603 2.157068 2.840150 4.205569 46 H 6.161892 4.167622 2.765959 2.155793 1.088097 47 H 6.755826 4.689156 3.499580 2.165697 1.088619 48 H 5.811346 4.236012 2.803071 2.164681 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.425410 0.000000 18 C 2.222774 1.367128 0.000000 19 C 7.717339 6.598691 5.686108 0.000000 20 C 3.586004 2.530525 1.466151 4.220047 0.000000 21 C 4.711679 3.019426 2.496237 3.709493 1.398137 22 C 5.962641 4.395018 3.763841 2.447143 2.416661 23 C 6.306148 5.195535 4.258302 1.427813 2.792236 24 C 5.521384 4.933842 3.752535 2.448201 2.416609 25 C 4.140994 3.756434 2.478202 3.711443 1.397559 26 C 3.835265 6.192552 5.728590 10.280596 6.745022 27 C 4.832324 7.195244 6.543432 10.566943 7.381754 28 C 6.074867 8.472251 7.887048 11.912208 8.757767 29 C 6.521071 8.908563 8.512574 12.927076 9.528911 30 C 5.824396 8.126203 7.909459 12.702179 9.051467 31 C 4.494979 6.773401 6.558165 11.442463 7.717279 32 H 7.039822 8.459043 7.685554 10.041069 7.979475 33 H 5.485204 7.208758 7.030509 11.452486 8.019827 34 H 2.503648 4.249299 3.238408 7.107533 3.831384 35 H 2.116673 4.255869 4.324773 9.777414 5.690272 36 H 3.480404 1.076056 2.205487 6.594696 2.930945 37 H 4.819552 2.726492 2.720137 4.572630 2.154178 38 H 6.849998 5.056392 4.635802 2.664717 3.396907 39 H 6.159561 5.870822 4.619177 2.667141 3.396641 40 H 3.755862 4.023293 2.673796 4.583906 2.142620 41 H 4.855595 7.116030 6.287209 9.838419 6.944580 42 H 7.578585 9.968316 9.584856 13.950864 10.597862 43 H 6.467107 8.670225 8.595816 13.570311 9.808509 44 H 3.050648 4.666842 4.602586 9.546740 5.747198 45 H 2.621847 3.920333 3.444845 7.860540 4.307031 46 H 2.745747 4.790409 4.148542 8.479543 5.022496 47 H 2.700177 4.528989 4.396959 9.376824 5.560219 48 H 3.427234 5.715117 5.378399 10.156574 6.479541 21 22 23 24 25 21 C 0.000000 22 C 1.381194 0.000000 23 C 2.404696 1.398172 0.000000 24 C 2.780673 2.419161 1.396987 0.000000 25 C 2.407824 2.781466 2.405197 1.382456 0.000000 26 C 8.010435 9.054307 9.017919 7.917492 6.705583 27 C 8.711330 9.629379 9.397468 8.181069 7.086259 28 C 10.088212 11.011383 10.762531 9.527848 8.452554 29 C 10.816223 11.836499 11.716788 10.542359 9.389638 30 C 10.267540 11.381434 11.422415 10.346405 9.112536 31 C 8.909739 10.042602 10.138070 9.111330 7.850443 32 H 8.859748 9.422974 9.178482 8.326522 7.691872 33 H 8.965819 10.018721 10.224590 9.407388 8.281646 34 H 5.161850 6.039015 5.864706 4.735541 3.559333 35 H 6.795792 8.059337 8.379486 7.516667 6.144860 36 H 2.916151 4.237659 5.263255 5.278198 4.283536 37 H 1.081002 2.127648 3.379902 3.861484 3.391662 38 H 2.141451 1.080256 2.149756 3.396617 3.861688 39 H 3.860971 3.396955 2.148863 1.080315 2.142152 40 H 3.384470 3.861224 3.385783 2.138435 1.079798 41 H 8.297449 9.103380 8.738240 7.465194 6.468033 42 H 11.891422 12.903189 12.758015 11.564120 10.430532 43 H 10.972627 12.136847 12.263519 11.238048 9.974278 44 H 6.687978 7.863540 8.214872 7.471970 6.225770 45 H 5.276123 6.330533 6.569935 5.821139 4.657019 46 H 6.378089 7.351711 7.219047 6.058799 4.838039 47 H 6.761593 7.902706 8.040231 7.066812 5.765405 48 H 7.788485 8.875643 8.857913 7.737283 6.466774 26 27 28 29 30 26 C 0.000000 27 C 1.390842 0.000000 28 C 2.398655 1.382612 0.000000 29 C 2.816027 2.424465 1.382412 0.000000 30 C 2.437074 2.783414 2.377692 1.387731 0.000000 31 C 1.389658 2.373258 2.711950 2.385199 1.380110 32 H 5.183490 5.182820 5.782350 6.348286 6.342696 33 H 3.340238 4.224859 4.646636 4.370499 3.508221 34 H 3.183017 3.590407 4.972396 5.854282 5.615973 35 H 2.705437 3.936473 4.874055 4.942963 4.030480 36 H 7.235958 8.264000 9.534042 9.935008 9.104283 37 H 8.304145 9.142862 10.501377 11.113229 10.441419 38 H 10.027458 10.649606 12.032208 12.824552 12.320928 39 H 8.147593 8.229615 9.529094 10.638430 10.582166 40 H 5.892508 6.152817 7.500168 8.492549 8.312012 41 H 2.140567 1.078112 2.142557 3.396468 3.861432 42 H 3.895370 3.394929 2.139103 1.079619 2.158967 43 H 3.399962 3.862728 3.372343 2.159775 1.079916 44 H 2.887012 4.182731 5.160535 5.220509 4.249730 45 H 3.444928 4.433606 5.670265 6.125476 5.453000 46 H 3.359198 3.616849 4.722814 5.487935 5.324370 47 H 3.998257 4.617605 5.529448 5.916083 5.449249 48 H 2.664536 3.043429 3.800998 4.218036 3.951756 31 32 33 34 35 31 C 0.000000 32 H 5.784922 0.000000 33 H 2.897887 4.150035 0.000000 34 H 4.418031 5.319484 5.200119 0.000000 35 H 2.795796 7.020207 4.412445 3.510863 0.000000 36 H 7.755260 9.303776 8.052667 5.284449 5.196721 37 H 9.066026 9.275545 9.017811 5.699260 6.814707 38 H 10.967943 10.217438 10.811804 7.063268 8.930245 39 H 9.418743 8.366773 9.793718 5.001719 8.048085 40 H 7.106895 7.203051 7.770248 2.753761 5.593368 41 H 3.357589 5.080153 4.917398 3.149792 4.415068 42 H 3.376613 7.039583 5.143384 6.903033 5.941012 43 H 2.128565 7.028475 3.755588 6.533559 4.520532 44 H 2.960269 5.149506 2.562770 3.526834 2.457740 45 H 4.132077 4.662043 3.720874 2.376763 3.251344 46 H 4.351174 7.430387 6.361104 2.581154 3.053566 47 H 4.501218 8.586115 6.690163 3.872755 2.513856 48 H 3.199968 7.619237 5.749625 3.675949 2.478455 36 37 38 39 40 36 H 0.000000 37 H 2.283559 0.000000 38 H 4.694997 2.453451 0.000000 39 H 6.291091 4.941749 4.287088 0.000000 40 H 4.752802 4.282704 4.941462 2.469768 0.000000 41 H 8.189366 8.841135 10.147735 7.409403 5.483276 42 H 10.990028 12.191732 13.895885 11.621841 9.514024 43 H 9.595146 11.060878 13.042044 11.528060 9.220040 44 H 5.530400 6.675685 8.659989 8.024449 5.823817 45 H 4.820560 5.442114 7.169039 6.361086 4.323328 46 H 5.807049 6.822092 8.376480 6.278599 3.953115 47 H 5.430835 6.960029 8.834577 7.472829 5.096735 48 H 6.718934 8.081147 9.867297 7.989589 5.618340 41 42 43 44 45 41 H 0.000000 42 H 4.275929 0.000000 43 H 4.940800 2.519933 0.000000 44 H 4.640669 6.229936 4.702391 0.000000 45 H 4.474392 7.182396 6.118840 1.768791 0.000000 46 H 3.382044 6.440514 6.187227 4.648653 4.319710 47 H 4.731612 6.820512 6.074855 4.775408 4.899777 48 H 3.324440 5.108108 4.707147 4.427838 4.770880 46 47 48 46 H 0.000000 47 H 1.770494 0.000000 48 H 1.767592 1.767883 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393428 0.0703517 0.0656439 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.7057462610 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.6659237053 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65150.chk" B after Tr= 0.000018 0.000012 -0.000016 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 2427 2387. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2606 47. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54787844 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 -0.000000301 0.000000516 -0.000000561 2 9 0.000000974 0.000001060 0.000000248 3 9 0.000000964 0.000000779 0.000000491 4 8 0.000000080 0.000000069 0.000000064 5 7 0.000000871 -0.000000370 0.000000822 6 7 0.000000416 -0.000000363 0.000000825 7 7 0.000001468 -0.000000134 0.000001384 8 7 -0.000000426 0.000000000 -0.000000498 9 7 -0.000002172 -0.000002279 -0.000000587 10 6 0.000000940 -0.000000495 0.000001115 11 6 0.000001242 0.000000124 0.000000979 12 6 0.000000528 0.000000283 0.000000386 13 6 0.000000362 0.000000131 0.000000098 14 6 0.000000054 0.000000665 -0.000000264 15 6 -0.000000070 0.000000818 -0.000000607 16 6 -0.000000133 0.000000321 -0.000000335 17 6 -0.000000817 0.000000035 -0.000000616 18 6 -0.000000713 -0.000000164 -0.000000630 19 6 -0.000001741 -0.000001930 -0.000000396 20 6 -0.000000993 -0.000000702 -0.000000447 21 6 -0.000001283 -0.000000925 -0.000000516 22 6 -0.000001652 -0.000001289 -0.000000560 23 6 -0.000001546 -0.000001571 -0.000000527 24 6 -0.000001278 -0.000001282 -0.000000483 25 6 -0.000001092 -0.000000783 -0.000000562 26 6 0.000000619 0.000000680 0.000000272 27 6 0.000000694 0.000000573 0.000000275 28 6 0.000001140 0.000000767 0.000000346 29 6 0.000001245 0.000001211 0.000000476 30 6 0.000001278 0.000001282 0.000000388 31 6 0.000000996 0.000000982 0.000000316 32 1 0.000000942 -0.000000829 0.000001388 33 1 0.000001187 0.000000419 0.000000887 34 1 -0.000000134 -0.000000154 -0.000000022 35 1 0.000000324 0.000000911 -0.000000273 36 1 -0.000000868 -0.000000008 -0.000000790 37 1 -0.000001175 -0.000000832 -0.000000616 38 1 -0.000001704 -0.000001532 -0.000000598 39 1 -0.000001370 -0.000001401 -0.000000447 40 1 -0.000000892 -0.000000652 -0.000000417 41 1 0.000000470 0.000000278 0.000000237 42 1 0.000001541 0.000001389 0.000000544 43 1 0.000001531 0.000001514 0.000000454 44 1 0.000000581 0.000000377 0.000000342 45 1 0.000000213 -0.000000157 0.000000294 46 1 -0.000000234 0.000000575 -0.000000564 47 1 -0.000000209 0.000001025 -0.000000831 48 1 0.000000145 0.000001068 -0.000000486 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002279 RMS 0.000000861 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000221 RMS 0.000000046 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= 3.41D-11 DEPred=-1.09D-11 R=-3.13D+00 Trust test=-3.13D+00 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 Eigenvalues --- 0.00173 0.00196 0.00310 0.00371 0.00691 Eigenvalues --- 0.00860 0.01142 0.01376 0.01700 0.01776 Eigenvalues --- 0.01839 0.01878 0.01945 0.02113 0.02127 Eigenvalues --- 0.02183 0.02194 0.02222 0.02231 0.02237 Eigenvalues --- 0.02247 0.02257 0.02267 0.02281 0.02296 Eigenvalues --- 0.02310 0.02319 0.02320 0.02335 0.02404 Eigenvalues --- 0.02503 0.02589 0.02658 0.03770 0.04565 Eigenvalues --- 0.04861 0.05001 0.05392 0.05463 0.05590 Eigenvalues --- 0.05706 0.06019 0.06601 0.06758 0.07133 Eigenvalues --- 0.07617 0.08081 0.08322 0.09526 0.12798 Eigenvalues --- 0.15292 0.15551 0.15887 0.15922 0.15996 Eigenvalues --- 0.16001 0.16001 0.16003 0.16006 0.16021 Eigenvalues --- 0.16031 0.16130 0.16233 0.16700 0.17182 Eigenvalues --- 0.19021 0.19625 0.20968 0.22059 0.22245 Eigenvalues --- 0.22712 0.23006 0.23139 0.23777 0.24111 Eigenvalues --- 0.24488 0.24647 0.24897 0.25001 0.25008 Eigenvalues --- 0.25607 0.25786 0.26023 0.26425 0.27438 Eigenvalues --- 0.29720 0.29863 0.30634 0.30965 0.32535 Eigenvalues --- 0.33769 0.34294 0.34803 0.34988 0.35047 Eigenvalues --- 0.35136 0.35329 0.35526 0.35894 0.35955 Eigenvalues --- 0.35992 0.36022 0.36034 0.36084 0.36179 Eigenvalues --- 0.36504 0.36575 0.36637 0.37341 0.38356 Eigenvalues --- 0.39233 0.41306 0.41933 0.42929 0.43212 Eigenvalues --- 0.43499 0.44250 0.46140 0.46472 0.47200 Eigenvalues --- 0.47266 0.47540 0.48007 0.48353 0.48635 Eigenvalues --- 0.48856 0.50051 0.51082 0.52332 0.52822 Eigenvalues --- 0.53079 0.53695 0.54955 0.56202 0.60955 Eigenvalues --- 0.64658 0.68365 1.29424 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 222 221 220 219 218 217 216 215 214 213 RFO step: Lambda=-4.20537498D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72891032D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006156 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27545 0.00000 0.00000 0.00000 0.00000 3.27545 R2 3.23734 -0.00000 0.00000 -0.00000 -0.00000 3.23734 R3 2.56532 0.00000 0.00000 0.00000 0.00000 2.56532 R4 2.53478 -0.00000 0.00000 -0.00000 -0.00000 2.53478 R5 2.65006 -0.00000 0.00000 -0.00000 -0.00000 2.65006 R6 1.83392 0.00000 0.00000 0.00000 0.00000 1.83392 R7 2.54775 -0.00000 0.00000 -0.00000 -0.00000 2.54774 R8 2.54093 0.00000 0.00000 0.00000 0.00000 2.54093 R9 2.72097 -0.00000 0.00000 -0.00000 -0.00000 2.72097 R10 2.49165 0.00000 0.00000 0.00000 0.00000 2.49165 R11 2.56303 -0.00000 0.00000 -0.00000 -0.00000 2.56303 R12 2.48691 0.00000 0.00000 -0.00000 -0.00000 2.48691 R13 2.45779 -0.00000 0.00000 -0.00000 -0.00000 2.45779 R14 2.60049 0.00000 0.00000 0.00000 0.00000 2.60049 R15 2.18994 -0.00000 0.00000 0.00000 0.00000 2.18994 R16 2.03545 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2.61008 0.00000 0.00000 -0.00000 -0.00000 2.61008 R36 2.04280 -0.00000 0.00000 -0.00000 -0.00000 2.04280 R37 2.64216 0.00000 0.00000 0.00000 0.00000 2.64216 R38 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R39 2.63992 0.00000 0.00000 -0.00000 -0.00000 2.63992 R40 2.61246 0.00000 0.00000 0.00000 0.00000 2.61246 R41 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R42 2.04052 -0.00000 0.00000 -0.00000 -0.00000 2.04052 R43 2.62831 0.00000 0.00000 0.00000 0.00000 2.62831 R44 2.62607 0.00000 0.00000 -0.00000 -0.00000 2.62607 R45 2.61276 0.00000 0.00000 -0.00000 -0.00000 2.61276 R46 2.03734 0.00000 0.00000 0.00000 0.00000 2.03734 R47 2.61238 0.00000 0.00000 0.00000 0.00000 2.61238 R48 2.62243 0.00000 0.00000 -0.00000 -0.00000 2.62243 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60803 0.00000 0.00000 0.00000 0.00000 2.60803 R51 2.04075 -0.00000 0.00000 -0.00000 -0.00000 2.04074 A1 1.56128 0.00000 0.00000 -0.00000 -0.00000 1.56128 A2 1.86094 0.00000 0.00000 -0.00000 -0.00000 1.86094 A3 1.91584 -0.00000 0.00000 -0.00000 -0.00000 1.91584 A4 2.12337 0.00000 0.00000 0.00000 0.00000 2.12337 A5 2.24138 0.00000 0.00000 0.00000 0.00000 2.24138 A6 1.78269 0.00000 0.00000 0.00000 0.00000 1.78269 A7 1.78443 -0.00000 0.00000 -0.00000 -0.00000 1.78443 A8 1.95915 -0.00000 0.00000 0.00000 0.00000 1.95915 A9 2.01394 0.00000 0.00000 -0.00000 -0.00000 2.01394 A10 2.12032 -0.00000 0.00000 0.00000 0.00000 2.12032 A11 2.14890 -0.00000 0.00000 -0.00000 -0.00000 2.14890 A12 1.92785 0.00000 0.00000 0.00000 0.00000 1.92785 A13 2.13772 -0.00000 0.00000 -0.00000 -0.00000 2.13772 A14 2.21756 0.00000 0.00000 0.00000 0.00000 2.21756 A15 1.97336 -0.00000 0.00000 -0.00000 -0.00000 1.97336 A16 1.88252 0.00000 0.00000 0.00000 0.00000 1.88252 A17 1.88178 0.00000 0.00000 0.00000 0.00000 1.88178 A18 1.92858 0.00000 0.00000 0.00000 0.00000 1.92858 A19 1.89594 0.00000 0.00000 0.00000 0.00000 1.89594 A20 1.90001 -0.00000 0.00000 -0.00000 -0.00000 1.90001 A21 1.91750 -0.00000 0.00000 0.00000 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2.09695 A59 2.09223 -0.00000 0.00000 -0.00000 -0.00000 2.09222 A60 2.09169 -0.00000 0.00000 0.00000 0.00000 2.09169 A61 2.09049 0.00000 0.00000 0.00000 0.00000 2.09049 A62 2.10100 -0.00000 0.00000 -0.00000 -0.00000 2.10100 A63 2.10747 0.00000 0.00000 0.00000 0.00000 2.10747 A64 2.08015 0.00000 0.00000 0.00000 0.00000 2.08015 A65 2.09555 -0.00000 0.00000 -0.00000 -0.00000 2.09555 A66 2.10181 -0.00000 0.00000 -0.00000 -0.00000 2.10180 A67 2.13590 0.00000 0.00000 0.00000 0.00000 2.13590 A68 2.04547 -0.00000 0.00000 -0.00000 -0.00000 2.04547 A69 2.08975 0.00000 0.00000 0.00000 0.00000 2.08975 A70 2.08893 -0.00000 0.00000 -0.00000 -0.00000 2.08893 A71 2.10449 -0.00000 0.00000 -0.00000 -0.00000 2.10449 A72 2.07042 0.00000 0.00000 0.00000 0.00000 2.07042 A73 2.07429 0.00000 0.00000 0.00000 0.00000 2.07429 A74 2.13847 -0.00000 0.00000 -0.00000 -0.00000 2.13847 A75 2.06400 0.00000 0.00000 0.00000 0.00000 2.06400 A76 2.09697 -0.00000 0.00000 -0.00000 -0.00000 2.09697 A77 2.12219 -0.00000 0.00000 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0.00000 0.00000 -0.01415 D103 -0.00351 -0.00000 0.00000 0.00000 0.00000 -0.00351 D104 3.13152 0.00000 0.00000 0.00000 0.00000 3.13152 D105 0.03077 0.00000 0.00000 -0.00000 -0.00000 0.03077 D106 -3.13430 0.00000 0.00000 0.00000 0.00000 -3.13430 D107 -3.11498 -0.00000 0.00000 -0.00000 -0.00000 -3.11499 D108 0.00313 0.00000 0.00000 -0.00000 -0.00000 0.00313 D109 -3.14026 0.00000 0.00000 0.00000 0.00000 -3.14026 D110 -0.00066 0.00000 0.00000 -0.00000 -0.00000 -0.00066 D111 0.00795 -0.00000 0.00000 -0.00000 -0.00000 0.00795 D112 -3.13564 -0.00000 0.00000 -0.00000 -0.00000 -3.13564 D113 -3.13826 -0.00000 0.00000 -0.00000 -0.00000 -3.13826 D114 -0.00363 -0.00000 0.00000 -0.00000 -0.00000 -0.00363 D115 0.00534 0.00000 0.00000 0.00000 0.00000 0.00534 D116 3.13996 0.00000 0.00000 0.00000 0.00000 3.13996 D117 -0.00564 -0.00000 0.00000 -0.00000 -0.00000 -0.00564 D118 3.13151 -0.00000 0.00000 0.00000 0.00000 3.13151 D119 -3.14016 -0.00000 0.00000 -0.00000 -0.00000 -3.14016 D120 -0.00302 -0.00000 0.00000 0.00000 0.00000 -0.00302 D121 3.11986 0.00000 0.00000 0.00000 0.00000 3.11986 D122 0.00151 0.00000 0.00000 0.00000 0.00000 0.00151 D123 -0.01739 0.00000 0.00000 0.00000 0.00000 -0.01739 D124 -3.13574 -0.00000 0.00000 -0.00000 -0.00000 -3.13574 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000389 0.000006 NO RMS Displacement 0.000062 0.000004 NO Predicted change in Energy=-3.287805D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901159 8.086271 6.690732 2 9 0 -1.728363 11.014392 3.034133 3 9 0 2.309220 9.219928 -0.088462 4 8 0 1.183018 8.321552 4.465787 5 7 0 1.082117 11.276526 4.991510 6 7 0 2.353313 11.065650 5.388066 7 7 0 2.189134 12.999824 4.228907 8 7 0 -0.473194 7.322546 6.508633 9 7 0 3.562771 4.013020 12.045130 10 6 0 2.973066 12.125769 4.907893 11 6 0 1.006485 12.426890 4.299480 12 6 0 0.044195 10.308587 5.234527 13 6 0 0.064047 9.132850 4.228537 14 6 0 -1.251574 8.307424 4.386447 15 6 0 -1.243553 7.077589 3.477986 16 6 0 -1.419513 7.883125 5.814513 17 6 0 -2.169798 7.365883 8.062210 18 6 0 -0.873574 7.026027 7.791395 19 6 0 2.812871 4.525995 11.325770 20 6 0 0.072003 6.389153 8.713282 21 6 0 -0.186755 6.321708 10.085609 22 6 0 0.705702 5.710450 10.944434 23 6 0 1.886745 5.156838 10.440909 24 6 0 2.159087 5.225067 9.072426 25 6 0 1.257304 5.835986 8.221104 26 6 0 0.181198 9.636754 2.802572 27 6 0 1.215622 9.197564 1.983108 28 6 0 1.303574 9.659250 0.682829 29 6 0 0.394436 10.553034 0.148336 30 6 0 -0.638783 11.002667 0.958326 31 6 0 -0.723224 10.538860 2.255422 32 1 0 4.028641 12.277090 5.059653 33 1 0 0.081402 12.794391 3.887267 34 1 0 1.035044 7.887695 5.321170 35 1 0 -2.084298 8.956786 4.115802 36 1 0 -2.728258 7.215756 8.969668 37 1 0 -1.085769 6.764761 10.490631 38 1 0 0.501010 5.664352 12.004117 39 1 0 3.072650 4.797770 8.685258 40 1 0 1.460767 5.884276 7.161748 41 1 0 1.945476 8.504553 2.369597 42 1 0 0.500676 10.889582 -0.871970 43 1 0 -1.373824 11.707997 0.599937 44 1 0 -0.910509 10.826679 5.195705 45 1 0 0.187963 9.910932 6.236565 46 1 0 -0.383999 6.452767 3.711908 47 1 0 -2.151533 6.493606 3.618083 48 1 0 -1.181214 7.376840 2.433268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829085 0.000000 3 F 8.625004 5.410433 0.000000 4 O 4.656849 4.216297 4.776672 0.000000 5 N 5.378808 3.434943 5.616181 3.003071 0.000000 6 N 6.179249 4.712081 5.779359 3.122541 1.348208 7 N 7.490973 4.551507 5.739488 4.791097 2.185591 8 N 2.551755 5.222770 7.406993 2.813231 4.511609 9 N 9.329702 12.578289 13.263006 9.037317 10.424285 10 C 7.348645 5.181656 5.817918 4.227505 2.074583 11 C 6.311002 3.328009 5.588896 4.112495 1.344605 12 C 3.966653 2.912362 5.886402 2.415821 1.439876 13 C 3.993768 2.859989 4.866710 1.402351 2.492777 14 C 2.842494 3.063291 5.791090 2.435926 3.824628 15 C 3.753243 3.991298 5.470956 2.900249 5.032948 16 C 1.733293 4.198896 7.108840 2.963857 4.295423 17 C 1.713126 6.228004 9.483277 5.008886 5.941151 18 C 2.539031 6.266519 8.776988 4.119178 5.452598 19 C 8.173695 11.466182 12.351978 8.007623 9.417432 20 C 3.976256 7.542339 9.512577 4.796846 6.225619 21 C 4.691147 8.609364 10.869282 6.120299 7.218733 22 C 6.062009 9.830022 11.688135 7.001325 8.158443 23 C 6.750514 10.111393 11.294018 6.797995 8.233709 24 C 6.282121 9.224399 9.995165 5.635783 7.377934 25 C 4.969772 7.914212 9.033630 4.503994 6.329332 26 C 5.198337 2.365994 3.613904 2.345140 2.879576 27 C 6.351739 3.615600 2.342618 2.632899 3.659288 28 C 7.499930 4.069114 1.341349 4.014317 4.607533 29 C 7.729735 3.612056 2.345132 4.923591 4.944965 30 C 6.817931 2.344418 3.600646 4.775942 4.393525 31 C 5.516391 1.357507 4.053282 3.665505 3.359998 32 H 8.261085 6.232193 6.229426 4.908821 3.112520 33 H 6.238708 2.677962 5.791924 4.642686 2.127133 34 H 4.172388 4.758486 5.715111 0.970468 3.405153 35 H 2.838190 2.351689 6.086713 3.346844 4.021721 36 H 2.445658 7.117584 10.556639 6.066780 6.843578 37 H 4.413759 8.606489 11.378533 6.623424 7.436134 38 H 6.758144 10.679590 12.733508 8.021987 9.000603 39 H 7.104841 9.676328 9.854768 5.813061 7.718826 40 H 4.908873 7.316136 8.025708 3.644951 5.824918 41 H 6.506693 4.498666 2.585754 2.238045 3.911988 42 H 8.753599 4.499093 2.583111 5.962552 5.904929 43 H 7.248961 2.555797 4.497688 5.740231 5.050121 44 H 3.702382 2.318731 6.393022 3.345340 2.052953 45 H 3.616397 3.891722 6.706951 2.579132 2.052930 46 H 4.228218 4.803657 5.417879 2.552691 5.201493 47 H 3.541143 4.577944 6.408559 3.896052 5.934569 48 H 4.646235 3.727223 4.683932 3.257792 5.184092 6 7 8 9 10 6 N 0.000000 7 N 2.260892 0.000000 8 N 4.822411 6.672079 0.000000 9 N 9.773376 11.989281 7.608861 0.000000 10 C 1.318526 1.356297 6.124543 10.821488 0.000000 11 C 2.202711 1.316014 5.755357 11.718485 2.080451 12 C 2.434902 3.585358 3.287474 9.919620 3.462243 13 C 3.212625 4.412424 2.960517 9.977617 4.228650 14 C 4.648254 5.820817 2.465672 10.013753 5.718325 15 C 5.700043 6.886225 3.136603 10.290204 6.731169 16 C 4.954245 6.458877 1.300604 8.866874 6.173875 17 C 6.426341 8.089240 2.300858 7.743881 7.684743 18 C 5.701522 7.599852 1.376120 6.844971 7.008466 19 C 8.845033 11.070695 6.467126 1.158867 9.948436 20 C 6.175035 8.263948 2.455389 5.378911 7.470335 21 C 7.143098 9.194729 3.725384 4.819617 8.395257 22 C 7.890882 10.021669 4.864666 3.500806 9.095993 23 C 7.788644 10.009637 5.071726 2.586678 8.964394 24 C 6.908303 9.160100 4.230999 3.503763 8.100963 25 C 6.047870 8.253880 2.852549 4.823024 7.313179 26 C 3.666689 4.168511 4.417994 11.335179 4.292097 27 C 4.046953 4.522005 5.181522 11.559970 4.496372 28 C 5.021869 4.951599 6.523579 12.887427 5.169341 29 C 5.617360 5.085154 7.186251 13.940725 5.637039 30 C 5.345952 4.762610 6.661578 13.763191 5.468627 31 C 4.422222 4.293347 5.338258 12.521770 4.818344 32 H 2.093362 2.143891 6.849348 10.830917 1.077111 33 H 3.225294 2.145101 6.092637 12.481311 3.138543 34 H 3.441179 5.353395 2.001060 8.161749 4.678461 35 H 5.075269 5.883976 3.315424 10.918079 6.020531 36 H 7.312451 8.950476 3.339673 7.700196 8.550517 37 H 7.507404 9.423917 4.067270 5.621163 8.739652 38 H 8.739405 10.821868 5.822287 3.478931 9.910468 39 H 7.118655 9.376212 4.866744 3.484938 8.244875 40 H 5.548804 7.730660 2.497074 5.636261 6.806111 41 H 3.979536 4.870715 4.937482 10.789136 4.540054 42 H 6.530797 5.772604 8.255027 14.950418 6.406846 43 H 6.101666 5.247181 7.413232 14.648381 6.134204 44 H 3.278208 3.907051 3.767489 10.646633 4.105195 45 H 2.596550 4.192450 2.685311 8.939470 3.798378 46 H 5.619704 7.053528 2.930212 9.537921 6.699494 47 H 6.658083 7.845086 3.443725 10.479585 7.723107 48 H 5.901782 6.797170 4.136767 11.234259 6.777472 11 12 13 14 15 11 C 0.000000 12 C 2.507493 0.000000 13 C 3.426940 1.547504 0.000000 14 C 4.698552 2.530397 1.561129 0.000000 15 C 5.861104 3.896547 2.548969 1.529006 0.000000 16 C 5.369040 2.891659 2.505610 1.499202 2.477742 17 C 7.061211 4.642959 4.775906 3.903956 4.685740 18 C 6.700553 4.260877 4.244030 3.657668 4.329555 19 C 10.726412 8.843483 8.896620 8.886683 9.195266 20 C 7.537185 5.240656 5.257458 4.914582 5.441779 21 C 8.495667 6.283434 6.501593 6.128406 6.734157 22 C 9.452854 7.360944 7.564906 7.320000 7.836869 23 C 9.557492 7.552611 7.597661 7.512108 7.872125 24 C 8.716407 6.711514 6.566827 6.564445 6.804966 25 C 7.673464 5.513206 5.313545 5.206445 5.503911 26 C 3.272108 2.526763 1.516911 2.515673 3.005898 27 C 3.979681 3.630198 2.524335 3.557449 3.574422 28 C 4.563799 4.767141 3.792832 4.698191 4.578835 29 C 4.595426 5.104092 4.332911 5.070867 5.084121 30 C 3.987308 4.385669 3.832032 4.403618 4.703262 31 C 3.276389 3.084967 2.547518 3.130451 3.707533 32 H 3.119892 4.447628 5.127865 6.640190 7.571824 33 H 1.077384 2.827669 3.677451 4.707321 5.882588 34 H 4.652844 2.617252 1.920180 2.505694 3.040658 35 H 4.650623 2.758513 2.158494 1.090114 2.155236 36 H 7.931890 5.585999 5.826709 4.937434 5.690520 37 H 8.646825 6.439112 6.792919 6.298283 7.021393 38 H 10.263959 8.222224 8.525318 8.251442 8.816783 39 H 9.039223 7.172740 6.907023 7.035365 7.137427 40 H 7.155749 5.029452 4.594321 4.575013 4.723076 41 H 4.471116 3.882942 2.718491 3.785192 3.665333 42 H 5.418769 6.151035 5.412202 6.114643 6.041171 43 H 4.457499 5.044655 4.676067 5.090825 5.453514 44 H 2.653066 1.086915 2.180420 2.667933 4.137288 45 H 3.279073 1.087603 2.157068 2.840148 4.205572 46 H 6.161885 4.167621 2.765953 2.155793 1.088097 47 H 6.755830 4.689157 3.499580 2.165697 1.088619 48 H 5.811349 4.236014 2.803076 2.164681 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.425409 0.000000 18 C 2.222775 1.367128 0.000000 19 C 7.717341 6.598696 5.686110 0.000000 20 C 3.586005 2.530527 1.466151 4.220049 0.000000 21 C 4.711685 3.019422 2.496238 3.709493 1.398137 22 C 5.962646 4.395017 3.763842 2.447144 2.416662 23 C 6.306150 5.195540 4.258305 1.427813 2.792237 24 C 5.521381 4.933851 3.752537 2.448202 2.416610 25 C 4.140991 3.756443 2.478203 3.711444 1.397559 26 C 3.835267 6.192562 5.728594 10.280586 6.745021 27 C 4.832323 7.195249 6.543433 10.566934 7.381753 28 C 6.074867 8.472256 7.887050 11.912199 8.757766 29 C 6.521072 8.908570 8.512577 12.927066 9.528911 30 C 5.824400 8.126215 7.909464 12.702168 9.051467 31 C 4.494983 6.773415 6.558170 11.442453 7.717279 32 H 7.039824 8.459075 7.685557 10.041005 7.979460 33 H 5.485212 7.208796 7.030520 11.452450 8.019824 34 H 2.503648 4.249306 3.238411 7.107525 3.831383 35 H 2.116673 4.255868 4.324773 9.777413 5.690271 36 H 3.480403 1.076056 2.205488 6.594706 2.930950 37 H 4.819565 2.726481 2.720140 4.572628 2.154180 38 H 6.850005 5.056388 4.635803 2.664717 3.396908 39 H 6.159555 5.870831 4.619178 2.667143 3.396641 40 H 3.755855 4.023306 2.673798 4.583905 2.142620 41 H 4.855592 7.116031 6.287208 9.838411 6.944578 42 H 7.578586 9.968323 9.584858 13.950854 10.597861 43 H 6.467112 8.670239 8.595822 13.570300 9.808510 44 H 3.050659 4.666880 4.602600 9.546720 5.747200 45 H 2.621852 3.920368 3.444856 7.860515 4.307029 46 H 2.745753 4.790406 4.148557 8.479582 5.022522 47 H 2.700170 4.528959 4.396952 9.376846 5.560222 48 H 3.427233 5.715104 5.378405 10.156605 6.479556 21 22 23 24 25 21 C 0.000000 22 C 1.381194 0.000000 23 C 2.404696 1.398172 0.000000 24 C 2.780672 2.419160 1.396987 0.000000 25 C 2.407823 2.781465 2.405198 1.382456 0.000000 26 C 8.010464 9.054329 9.017911 7.917455 6.705544 27 C 8.711357 9.629400 9.397461 8.181033 7.086222 28 C 10.088238 11.011404 10.762525 9.527813 8.452519 29 C 10.816251 11.836521 11.716781 10.542324 9.389603 30 C 10.267570 11.381456 11.422407 10.346369 9.112501 31 C 8.909770 10.042624 10.138062 9.111293 7.850406 32 H 8.859818 9.423021 9.178432 8.326381 7.691743 33 H 8.965878 10.018761 10.224564 9.407301 8.281563 34 H 5.161878 6.039036 5.864700 4.735503 3.559287 35 H 6.795800 8.059343 8.379485 7.516659 6.144851 36 H 2.916142 4.237656 5.263264 5.278214 4.283552 37 H 1.081002 2.127646 3.379901 3.861484 3.391662 38 H 2.141451 1.080256 2.149756 3.396617 3.861687 39 H 3.860971 3.396955 2.148863 1.080315 2.142152 40 H 3.384470 3.861223 3.385782 2.138433 1.079797 41 H 8.297474 9.103400 8.738234 7.465158 6.467996 42 H 11.891450 12.903211 12.758008 11.564086 10.430499 43 H 10.972658 12.136870 12.263512 11.238012 9.974243 44 H 6.688030 7.863576 8.214858 7.471911 6.225710 45 H 5.276180 6.330571 6.569915 5.821063 4.656938 46 H 6.378099 7.351728 7.219084 6.058852 4.838092 47 H 6.761568 7.902692 8.040249 7.066859 5.765452 48 H 7.788490 8.875655 8.857940 7.737323 6.466811 26 27 28 29 30 26 C 0.000000 27 C 1.390843 0.000000 28 C 2.398656 1.382612 0.000000 29 C 2.816027 2.424465 1.382412 0.000000 30 C 2.437074 2.783414 2.377692 1.387731 0.000000 31 C 1.389658 2.373258 2.711950 2.385199 1.380110 32 H 5.183494 5.182827 5.782359 6.348295 6.342703 33 H 3.340238 4.224860 4.646637 4.370500 3.508224 34 H 3.183016 3.590407 4.972397 5.854282 5.615973 35 H 2.705439 3.936474 4.874058 4.942966 4.030484 36 H 7.235968 8.264005 9.534047 9.935016 9.104296 37 H 8.304204 9.142915 10.501430 11.113284 10.441479 38 H 10.027496 10.649643 12.032244 12.824590 12.320967 39 H 8.147530 8.229554 9.529034 10.638370 10.582105 40 H 5.892436 6.152747 7.500103 8.492485 8.311948 41 H 2.140567 1.078112 2.142557 3.396468 3.861432 42 H 3.895370 3.394929 2.139103 1.079619 2.158967 43 H 3.399962 3.862727 3.372343 2.159775 1.079916 44 H 2.887010 4.182730 5.160534 5.220507 4.249728 45 H 3.444928 4.433608 5.670267 6.125476 5.452999 46 H 3.359183 3.616828 4.722791 5.487913 5.324351 47 H 3.998258 4.617604 5.529447 5.916084 5.449252 48 H 2.664537 3.043435 3.801000 4.218031 3.951747 31 32 33 34 35 31 C 0.000000 32 H 5.784927 0.000000 33 H 2.897889 4.150035 0.000000 34 H 4.418031 5.319474 5.200113 0.000000 35 H 2.795799 7.020206 4.412448 3.510863 0.000000 36 H 7.755275 9.303817 8.052711 5.284457 5.196719 37 H 9.066087 9.275693 9.017935 5.699312 6.814725 38 H 10.967983 10.217537 10.811882 7.063302 8.930255 39 H 9.418682 8.366549 9.793581 5.001656 8.048071 40 H 7.106828 7.202836 7.770107 2.753662 5.593352 41 H 3.357589 5.080159 4.917398 3.149792 4.415068 42 H 3.376613 7.039593 5.143386 6.903033 5.941015 43 H 2.128566 7.028482 3.755591 6.533559 4.520536 44 H 2.960267 5.149505 2.562769 3.526832 2.457737 45 H 4.132077 4.662042 3.720873 2.376759 3.251338 46 H 4.351159 7.430380 6.361096 2.581167 3.053565 47 H 4.501221 8.586115 6.690168 3.872759 2.513861 48 H 3.199961 7.619248 5.749623 3.675969 2.478449 36 37 38 39 40 36 H 0.000000 37 H 2.283527 0.000000 38 H 4.694987 2.453448 0.000000 39 H 6.291112 4.941749 4.287089 0.000000 40 H 4.752825 4.282705 4.941461 2.469766 0.000000 41 H 8.189368 8.841184 10.147769 7.409341 5.483203 42 H 10.990035 12.191787 13.895922 11.621782 9.513963 43 H 9.595162 11.060940 13.042085 11.528000 9.219978 44 H 5.530441 6.675788 8.660051 8.024355 5.823712 45 H 4.820599 5.442230 7.169107 6.360970 4.323188 46 H 5.807043 6.822090 8.376489 6.278666 3.953194 47 H 5.430799 6.959979 8.834547 7.472899 5.096818 48 H 6.718916 8.081142 9.867302 7.989640 5.618393 41 42 43 44 45 41 H 0.000000 42 H 4.275929 0.000000 43 H 4.940800 2.519933 0.000000 44 H 4.640669 6.229934 4.702389 0.000000 45 H 4.474394 7.182397 6.118840 1.768791 0.000000 46 H 3.382023 6.440490 6.187210 4.648653 4.319715 47 H 4.731608 6.820513 6.074859 4.775411 4.899776 48 H 3.324452 5.108102 4.707135 4.427835 4.770884 46 47 48 46 H 0.000000 47 H 1.770494 0.000000 48 H 1.767593 1.767883 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393420 0.0703520 0.0656438 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.7054998278 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.6656772822 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65150.chk" B after Tr= -0.000031 -0.000021 0.000028 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= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 3.10D-15 for 3563 3314. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2371 1685. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54787844 A.U. after 5 cycles NFock= 5 Conv=0.30D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000307 0.000000517 -0.000000572 2 9 0.000001001 0.000001053 0.000000243 3 9 0.000001063 0.000000741 0.000000410 4 8 0.000000135 -0.000000056 0.000000134 5 7 0.000000703 0.000000140 0.000000718 6 7 0.000000787 -0.000000555 0.000000835 7 7 0.000001331 -0.000000247 0.000001185 8 7 -0.000000530 -0.000000012 -0.000000399 9 7 -0.000002098 -0.000002211 -0.000000524 10 6 0.000000955 -0.000000513 0.000001332 11 6 0.000000954 -0.000000013 0.000001050 12 6 0.000000470 -0.000000034 0.000000322 13 6 0.000000291 0.000000588 0.000000093 14 6 0.000000156 0.000000568 -0.000000327 15 6 -0.000000027 0.000000888 -0.000000476 16 6 -0.000000147 0.000000310 -0.000000388 17 6 -0.000000671 0.000000071 -0.000000640 18 6 -0.000000738 -0.000000258 -0.000000545 19 6 -0.000002027 -0.000001992 -0.000000683 20 6 -0.000001011 -0.000000673 -0.000000477 21 6 -0.000001200 -0.000000921 -0.000000571 22 6 -0.000001322 -0.000001398 -0.000000661 23 6 -0.000001616 -0.000001419 -0.000000458 24 6 -0.000001435 -0.000001253 -0.000000348 25 6 -0.000001031 -0.000000932 -0.000000436 26 6 0.000000737 0.000000574 0.000000205 27 6 0.000000725 0.000000531 0.000000290 28 6 0.000000842 0.000000910 0.000000472 29 6 0.000001377 0.000001161 0.000000431 30 6 0.000001312 0.000001224 0.000000431 31 6 0.000000905 0.000001022 0.000000282 32 1 0.000001021 -0.000000812 0.000001414 33 1 0.000001331 0.000000462 0.000000917 34 1 -0.000000142 -0.000000116 -0.000000080 35 1 0.000000283 0.000000899 -0.000000265 36 1 -0.000000827 -0.000000070 -0.000000711 37 1 -0.000001221 -0.000000736 -0.000000622 38 1 -0.000001688 -0.000001505 -0.000000662 39 1 -0.000001446 -0.000001391 -0.000000410 40 1 -0.000000931 -0.000000655 -0.000000444 41 1 0.000000452 0.000000324 0.000000240 42 1 0.000001539 0.000001382 0.000000574 43 1 0.000001507 0.000001524 0.000000469 44 1 0.000000606 0.000000370 0.000000312 45 1 0.000000244 -0.000000124 0.000000278 46 1 -0.000000274 0.000000570 -0.000000594 47 1 -0.000000249 0.000001025 -0.000000839 48 1 0.000000210 0.000001043 -0.000000503 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002211 RMS 0.000000861 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 0.000000039 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= -1.55D-11 DEPred=-3.29D-11 R= 4.70D-01 Trust test= 4.70D-01 RLast= 1.78D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 -1 Eigenvalues --- 0.00173 0.00196 0.00310 0.00371 0.00691 Eigenvalues --- 0.00860 0.01142 0.01376 0.01700 0.01776 Eigenvalues --- 0.01839 0.01878 0.01945 0.02113 0.02127 Eigenvalues --- 0.02183 0.02194 0.02222 0.02231 0.02237 Eigenvalues --- 0.02247 0.02257 0.02267 0.02281 0.02296 Eigenvalues --- 0.02310 0.02319 0.02320 0.02335 0.02404 Eigenvalues --- 0.02503 0.02589 0.02658 0.03770 0.04565 Eigenvalues --- 0.04861 0.05001 0.05392 0.05463 0.05590 Eigenvalues --- 0.05706 0.06019 0.06601 0.06758 0.07133 Eigenvalues --- 0.07617 0.08081 0.08322 0.09526 0.12798 Eigenvalues --- 0.15292 0.15551 0.15887 0.15922 0.15996 Eigenvalues --- 0.16001 0.16001 0.16003 0.16006 0.16021 Eigenvalues --- 0.16031 0.16130 0.16233 0.16700 0.17182 Eigenvalues --- 0.19021 0.19625 0.20968 0.22059 0.22245 Eigenvalues --- 0.22712 0.23006 0.23139 0.23777 0.24111 Eigenvalues --- 0.24488 0.24647 0.24897 0.25001 0.25008 Eigenvalues --- 0.25607 0.25786 0.26023 0.26425 0.27438 Eigenvalues --- 0.29720 0.29863 0.30634 0.30965 0.32535 Eigenvalues --- 0.33769 0.34294 0.34803 0.34988 0.35047 Eigenvalues --- 0.35136 0.35329 0.35526 0.35894 0.35955 Eigenvalues --- 0.35992 0.36022 0.36034 0.36084 0.36179 Eigenvalues --- 0.36504 0.36575 0.36637 0.37341 0.38356 Eigenvalues --- 0.39233 0.41306 0.41933 0.42929 0.43212 Eigenvalues --- 0.43499 0.44250 0.46140 0.46472 0.47200 Eigenvalues --- 0.47266 0.47540 0.48007 0.48353 0.48635 Eigenvalues --- 0.48856 0.50051 0.51082 0.52332 0.52822 Eigenvalues --- 0.53079 0.53695 0.54955 0.56202 0.60955 Eigenvalues --- 0.64658 0.68365 1.29424 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 223 222 221 220 219 218 217 216 215 214 RFO step: Lambda=-2.33338553D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72891029D-03 Quartic linear search produced a step of -0.34431. Iteration 1 RMS(Cart)= 0.00002090 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27545 0.00000 -0.00000 0.00000 0.00000 3.27545 R2 3.23734 0.00000 0.00000 -0.00000 0.00000 3.23734 R3 2.56532 -0.00000 -0.00000 -0.00000 -0.00000 2.56532 R4 2.53478 0.00000 0.00000 0.00000 0.00000 2.53478 R5 2.65006 0.00000 0.00000 0.00000 0.00000 2.65006 R6 1.83392 -0.00000 -0.00000 -0.00000 -0.00000 1.83392 R7 2.54774 0.00000 0.00000 0.00000 0.00000 2.54774 R8 2.54093 -0.00000 -0.00000 -0.00000 -0.00000 2.54093 R9 2.72097 0.00000 0.00000 0.00000 0.00000 2.72097 R10 2.49165 -0.00000 -0.00000 -0.00000 -0.00000 2.49165 R11 2.56303 0.00000 0.00000 -0.00000 0.00000 2.56303 R12 2.48691 0.00000 0.00000 0.00000 0.00000 2.48691 R13 2.45779 -0.00000 0.00000 -0.00000 0.00000 2.45779 R14 2.60049 -0.00000 -0.00000 -0.00000 -0.00000 2.60049 R15 2.18994 -0.00000 -0.00000 -0.00000 -0.00000 2.18994 R16 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R17 2.03596 -0.00000 -0.00000 0.00000 -0.00000 2.03596 R18 2.92436 -0.00000 -0.00000 -0.00000 -0.00000 2.92436 R19 2.05397 0.00000 0.00000 0.00000 0.00000 2.05397 R20 2.05527 -0.00000 0.00000 -0.00000 0.00000 2.05527 R21 2.95011 0.00000 0.00000 0.00000 0.00000 2.95011 R22 2.86655 -0.00000 -0.00000 -0.00000 -0.00000 2.86655 R23 2.88940 -0.00000 -0.00000 -0.00000 -0.00000 2.88940 R24 2.83308 0.00000 -0.00000 0.00000 -0.00000 2.83308 R25 2.06002 0.00000 -0.00000 0.00000 0.00000 2.06002 R26 2.05621 -0.00000 -0.00000 -0.00000 -0.00000 2.05621 R27 2.05719 0.00000 0.00000 0.00000 0.00000 2.05719 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58350 -0.00000 -0.00000 0.00000 -0.00000 2.58350 R30 2.03345 0.00000 0.00000 0.00000 0.00000 2.03345 R31 2.77062 -0.00000 -0.00000 0.00000 -0.00000 2.77062 R32 2.69818 -0.00000 -0.00000 -0.00000 -0.00000 2.69818 R33 2.64210 -0.00000 -0.00000 -0.00000 -0.00000 2.64210 R34 2.64100 -0.00000 -0.00000 0.00000 -0.00000 2.64100 R35 2.61008 -0.00000 0.00000 -0.00000 0.00000 2.61008 R36 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 R37 2.64216 -0.00000 -0.00000 -0.00000 -0.00000 2.64216 R38 2.04139 -0.00000 -0.00000 -0.00000 -0.00000 2.04139 R39 2.63992 -0.00000 0.00000 -0.00000 -0.00000 2.63992 R40 2.61246 -0.00000 -0.00000 -0.00000 -0.00000 2.61246 R41 2.04150 -0.00000 -0.00000 -0.00000 -0.00000 2.04150 R42 2.04052 0.00000 0.00000 0.00000 0.00000 2.04052 R43 2.62831 -0.00000 -0.00000 0.00000 -0.00000 2.62831 R44 2.62607 0.00000 0.00000 0.00000 0.00000 2.62607 R45 2.61276 -0.00000 0.00000 -0.00000 -0.00000 2.61276 R46 2.03734 -0.00000 -0.00000 -0.00000 -0.00000 2.03734 R47 2.61238 -0.00000 -0.00000 -0.00000 -0.00000 2.61238 R48 2.62243 0.00000 0.00000 0.00000 0.00000 2.62243 R49 2.04018 -0.00000 -0.00000 -0.00000 -0.00000 2.04018 R50 2.60803 -0.00000 -0.00000 0.00000 -0.00000 2.60803 R51 2.04074 0.00000 0.00000 0.00000 0.00000 2.04075 A1 1.56128 -0.00000 0.00000 -0.00000 0.00000 1.56128 A2 1.86094 -0.00000 0.00000 -0.00000 0.00000 1.86094 A3 1.91584 0.00000 0.00000 0.00000 0.00000 1.91584 A4 2.12337 -0.00000 -0.00000 -0.00000 -0.00000 2.12337 A5 2.24138 -0.00000 -0.00000 0.00000 -0.00000 2.24138 A6 1.78269 -0.00000 -0.00000 0.00000 -0.00000 1.78269 A7 1.78443 0.00000 0.00000 0.00000 0.00000 1.78443 A8 1.95915 0.00000 -0.00000 -0.00000 -0.00000 1.95915 A9 2.01394 -0.00000 0.00000 -0.00000 -0.00000 2.01394 A10 2.12032 0.00000 -0.00000 0.00000 0.00000 2.12032 A11 2.14890 0.00000 0.00000 -0.00000 -0.00000 2.14890 A12 1.92785 -0.00000 -0.00000 -0.00000 -0.00000 1.92785 A13 2.13772 0.00000 0.00000 0.00000 0.00000 2.13772 A14 2.21756 -0.00000 -0.00000 -0.00000 -0.00000 2.21756 A15 1.97336 0.00000 0.00000 -0.00000 0.00000 1.97336 A16 1.88252 -0.00000 -0.00000 0.00000 -0.00000 1.88252 A17 1.88178 -0.00000 -0.00000 -0.00000 -0.00000 1.88178 A18 1.92858 -0.00000 -0.00000 -0.00000 -0.00000 1.92858 A19 1.89594 -0.00000 -0.00000 0.00000 -0.00000 1.89594 A20 1.90001 0.00000 0.00000 0.00000 0.00000 1.90001 A21 1.91750 0.00000 -0.00000 -0.00000 -0.00000 1.91750 A22 1.92777 0.00000 -0.00000 -0.00000 -0.00000 1.92777 A23 1.86460 -0.00000 0.00000 -0.00000 0.00000 1.86460 A24 1.90196 -0.00000 -0.00000 0.00000 -0.00000 1.90196 A25 1.93874 0.00000 0.00000 0.00000 0.00000 1.93874 A26 1.91326 0.00000 0.00000 0.00000 0.00000 1.91326 A27 1.93988 0.00000 -0.00000 0.00000 -0.00000 1.93988 A28 1.91813 -0.00000 -0.00000 0.00000 -0.00000 1.91813 A29 1.87935 -0.00000 0.00000 -0.00000 0.00000 1.87935 A30 1.91655 -0.00000 0.00000 -0.00000 0.00000 1.91655 A31 1.91307 0.00000 0.00000 0.00000 0.00000 1.91307 A32 1.89601 0.00000 0.00000 -0.00000 0.00000 1.89601 A33 1.91589 0.00000 0.00000 0.00000 0.00000 1.91589 A34 1.92905 -0.00000 -0.00000 0.00000 -0.00000 1.92905 A35 1.92775 0.00000 0.00000 0.00000 0.00000 1.92775 A36 1.89987 -0.00000 -0.00000 -0.00000 -0.00000 1.89987 A37 1.89543 -0.00000 -0.00000 -0.00000 -0.00000 1.89542 A38 1.89522 -0.00000 0.00000 -0.00000 0.00000 1.89522 A39 1.98525 -0.00000 0.00000 0.00000 0.00000 1.98525 A40 2.14614 0.00000 0.00000 0.00000 0.00000 2.14614 A41 2.15178 -0.00000 -0.00000 -0.00000 -0.00000 2.15178 A42 1.92914 -0.00000 -0.00000 -0.00000 -0.00000 1.92914 A43 2.10859 0.00000 0.00000 0.00000 0.00000 2.10859 A44 2.24521 -0.00000 -0.00000 -0.00000 -0.00000 2.24521 A45 1.98990 0.00000 0.00000 0.00000 0.00000 1.98990 A46 2.08527 0.00000 0.00000 -0.00000 0.00000 2.08527 A47 2.20796 -0.00000 -0.00000 -0.00000 -0.00000 2.20796 A48 2.11620 -0.00000 -0.00000 -0.00000 -0.00000 2.11620 A49 2.09149 0.00000 -0.00000 -0.00000 -0.00000 2.09149 A50 2.07549 0.00000 0.00000 0.00000 0.00000 2.07549 A51 2.10841 -0.00000 -0.00000 -0.00000 -0.00000 2.10841 A52 2.09659 -0.00000 -0.00000 -0.00000 -0.00000 2.09659 A53 2.07805 0.00000 0.00000 0.00000 0.00000 2.07806 A54 2.09106 0.00000 -0.00000 0.00000 -0.00000 2.09106 A55 2.10181 -0.00000 0.00000 -0.00000 0.00000 2.10181 A56 2.09028 -0.00000 0.00000 0.00000 0.00000 2.09028 A57 2.09400 0.00000 0.00000 0.00000 0.00000 2.09400 A58 2.09695 -0.00000 -0.00000 -0.00000 -0.00000 2.09695 A59 2.09222 0.00000 0.00000 0.00000 0.00000 2.09222 A60 2.09169 0.00000 -0.00000 0.00000 -0.00000 2.09169 A61 2.09049 -0.00000 -0.00000 -0.00000 -0.00000 2.09049 A62 2.10100 -0.00000 0.00000 -0.00000 0.00000 2.10100 A63 2.10747 -0.00000 -0.00000 -0.00000 -0.00000 2.10747 A64 2.08015 -0.00000 -0.00000 -0.00000 -0.00000 2.08015 A65 2.09555 0.00000 0.00000 0.00000 0.00000 2.09555 A66 2.10180 0.00000 0.00000 -0.00000 0.00000 2.10180 A67 2.13590 -0.00000 -0.00000 -0.00000 -0.00000 2.13590 A68 2.04547 0.00000 0.00000 0.00000 0.00000 2.04547 A69 2.08975 -0.00000 -0.00000 -0.00000 -0.00000 2.08975 A70 2.08893 0.00000 0.00000 0.00000 0.00000 2.08893 A71 2.10449 0.00000 0.00000 0.00000 0.00000 2.10449 A72 2.07042 -0.00000 -0.00000 -0.00000 -0.00000 2.07042 A73 2.07429 -0.00000 -0.00000 -0.00000 -0.00000 2.07429 A74 2.13847 0.00000 0.00000 0.00000 0.00000 2.13847 A75 2.06400 -0.00000 -0.00000 -0.00000 -0.00000 2.06400 A76 2.09697 0.00000 0.00000 0.00000 0.00000 2.09697 A77 2.12219 0.00000 0.00000 0.00000 0.00000 2.12219 A78 2.07743 0.00000 0.00000 0.00000 0.00000 2.07743 A79 2.12314 0.00000 0.00000 0.00000 0.00000 2.12314 A80 2.08261 -0.00000 -0.00000 -0.00000 -0.00000 2.08261 A81 2.07537 0.00000 -0.00000 0.00000 -0.00000 2.07537 A82 2.05636 0.00000 0.00000 0.00000 0.00000 2.05636 A83 2.15123 -0.00000 -0.00000 -0.00000 -0.00000 2.15123 A84 3.14006 -0.00000 -0.00000 -0.00000 -0.00000 3.14006 A85 3.14322 -0.00000 -0.00000 -0.00000 -0.00000 3.14322 D1 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00011 D2 3.13485 0.00000 0.00000 0.00000 0.00000 3.13485 D3 0.00582 -0.00000 -0.00000 -0.00000 -0.00000 0.00582 D4 -3.11403 -0.00000 0.00000 -0.00000 0.00000 -3.11403 D5 1.19292 -0.00000 0.00000 0.00000 0.00000 1.19292 D6 -0.90579 0.00000 0.00000 0.00000 0.00000 -0.90578 D7 -2.98557 0.00000 0.00000 0.00000 0.00000 -2.98556 D8 0.00637 0.00000 0.00000 0.00000 0.00000 0.00637 D9 3.07666 0.00000 -0.00000 -0.00000 -0.00000 3.07665 D10 -0.00848 0.00000 -0.00000 0.00000 0.00000 -0.00848 D11 -3.13962 -0.00000 -0.00000 -0.00000 -0.00000 -3.13962 D12 -3.07259 0.00000 0.00000 0.00000 0.00000 -3.07259 D13 0.07945 0.00000 0.00000 0.00000 0.00000 0.07945 D14 -1.38410 -0.00000 0.00000 -0.00000 -0.00000 -1.38410 D15 2.76128 0.00000 0.00000 -0.00000 -0.00000 2.76128 D16 0.71209 0.00000 0.00000 -0.00000 -0.00000 0.71209 D17 1.67181 -0.00000 -0.00000 -0.00000 -0.00000 1.67181 D18 -0.46600 -0.00000 -0.00000 -0.00000 -0.00000 -0.46600 D19 -2.51518 -0.00000 -0.00000 -0.00000 -0.00000 -2.51518 D20 -0.00246 -0.00000 -0.00000 -0.00000 -0.00000 -0.00246 D21 3.13093 -0.00000 -0.00000 -0.00000 -0.00000 3.13093 D22 -0.00239 0.00000 0.00000 0.00000 0.00000 -0.00238 D23 -3.13562 0.00000 0.00000 0.00000 0.00000 -3.13562 D24 0.00638 -0.00000 -0.00000 -0.00000 -0.00000 0.00638 D25 3.13693 -0.00000 -0.00000 -0.00000 -0.00000 3.13693 D26 -0.00567 -0.00000 -0.00000 -0.00000 -0.00000 -0.00567 D27 -3.14060 -0.00000 -0.00000 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0.00000 -0.00000 -0.00000 -0.00000 0.00539 D101 3.13400 0.00000 0.00000 0.00000 0.00000 3.13400 D102 -0.01415 -0.00000 -0.00000 -0.00000 -0.00000 -0.01415 D103 -0.00351 0.00000 -0.00000 -0.00000 -0.00000 -0.00351 D104 3.13152 -0.00000 -0.00000 -0.00000 -0.00000 3.13152 D105 0.03077 -0.00000 0.00000 0.00000 0.00000 0.03077 D106 -3.13430 -0.00000 -0.00000 -0.00000 -0.00000 -3.13430 D107 -3.11499 0.00000 0.00000 0.00000 0.00000 -3.11498 D108 0.00313 -0.00000 0.00000 0.00000 0.00000 0.00313 D109 -3.14026 -0.00000 -0.00000 -0.00000 -0.00000 -3.14026 D110 -0.00066 0.00000 0.00000 0.00000 0.00000 -0.00066 D111 0.00795 0.00000 0.00000 0.00000 0.00000 0.00795 D112 -3.13564 0.00000 0.00000 0.00000 0.00000 -3.13564 D113 -3.13826 0.00000 0.00000 0.00000 0.00000 -3.13826 D114 -0.00363 0.00000 0.00000 0.00000 0.00000 -0.00363 D115 0.00534 -0.00000 -0.00000 -0.00000 -0.00000 0.00534 D116 3.13996 -0.00000 -0.00000 -0.00000 -0.00000 3.13996 D117 -0.00564 0.00000 0.00000 0.00000 0.00000 -0.00564 D118 3.13151 0.00000 -0.00000 -0.00000 -0.00000 3.13151 D119 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D120 -0.00302 -0.00000 -0.00000 -0.00000 -0.00000 -0.00302 D121 3.11986 -0.00000 -0.00000 -0.00000 -0.00000 3.11986 D122 0.00151 -0.00000 -0.00000 -0.00000 -0.00000 0.00151 D123 -0.01739 -0.00000 -0.00000 -0.00000 -0.00000 -0.01739 D124 -3.13574 0.00000 0.00000 0.00000 0.00000 -3.13574 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000132 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.156219D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901152 8.086281 6.690734 2 9 0 -1.728368 11.014384 3.034129 3 9 0 2.309230 9.219939 -0.088457 4 8 0 1.183023 8.321558 4.465790 5 7 0 1.082106 11.276532 4.991512 6 7 0 2.353303 11.065662 5.388070 7 7 0 2.189119 12.999834 4.228909 8 7 0 -0.473192 7.322540 6.508630 9 7 0 3.562762 4.013002 12.045127 10 6 0 2.973052 12.125783 4.907898 11 6 0 1.006472 12.426894 4.299481 12 6 0 0.044189 10.308588 5.234526 13 6 0 0.064049 9.132851 4.228538 14 6 0 -1.251570 8.307420 4.386444 15 6 0 -1.243540 7.077583 3.477986 16 6 0 -1.419510 7.883122 5.814511 17 6 0 -2.169792 7.365894 8.062213 18 6 0 -0.873570 7.026029 7.791395 19 6 0 2.812864 4.525980 11.325766 20 6 0 0.072005 6.389152 8.713281 21 6 0 -0.186737 6.321740 10.085613 22 6 0 0.705718 5.710476 10.944437 23 6 0 1.886741 5.156828 10.440907 24 6 0 2.159067 5.225025 9.072419 25 6 0 1.257286 5.835949 8.221097 26 6 0 0.181199 9.636755 2.802573 27 6 0 1.215628 9.197570 1.983110 28 6 0 1.303580 9.659257 0.682831 29 6 0 0.394439 10.553036 0.148337 30 6 0 -0.638784 11.002664 0.958324 31 6 0 -0.723226 10.538857 2.255420 32 1 0 4.028627 12.277109 5.059660 33 1 0 0.081387 12.794391 3.887265 34 1 0 1.035047 7.887698 5.321171 35 1 0 -2.084296 8.956777 4.115796 36 1 0 -2.728249 7.215771 8.969673 37 1 0 -1.085735 6.764823 10.490638 38 1 0 0.501039 5.664403 12.004124 39 1 0 3.072616 4.797701 8.685247 40 1 0 1.460736 5.884216 7.161738 41 1 0 1.945485 8.504564 2.369601 42 1 0 0.500680 10.889585 -0.871969 43 1 0 -1.373827 11.707991 0.599934 44 1 0 -0.910517 10.826675 5.195703 45 1 0 0.187957 9.910934 6.236566 46 1 0 -0.383986 6.452762 3.711915 47 1 0 -2.151520 6.493598 3.618078 48 1 0 -1.181194 7.376832 2.433268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829075 0.000000 3 F 8.625004 5.410432 0.000000 4 O 4.656846 4.216297 4.776672 0.000000 5 N 5.378792 3.434943 5.616181 3.003071 0.000000 6 N 6.179235 4.712081 5.779359 3.122542 1.348209 7 N 7.490957 4.551506 5.739484 4.791096 2.185591 8 N 2.551755 5.222771 7.406994 2.813233 4.511613 9 N 9.329701 12.578294 13.263008 9.037321 10.424298 10 C 7.348630 5.181657 5.817916 4.227504 2.074583 11 C 6.310986 3.328009 5.588894 4.112495 1.344604 12 C 3.966639 2.912362 5.886402 2.415820 1.439876 13 C 3.993762 2.859989 4.866710 1.402351 2.492777 14 C 2.842494 3.063291 5.791091 2.435926 3.824628 15 C 3.753252 3.991300 5.470959 2.900248 5.032948 16 C 1.733293 4.198894 7.108841 2.963857 4.295421 17 C 1.713126 6.227998 9.483277 5.008883 5.941139 18 C 2.539030 6.266516 8.776988 4.119177 5.452594 19 C 8.173693 11.466186 12.351980 8.007626 9.417444 20 C 3.976255 7.542339 9.512577 4.796846 6.225620 21 C 4.691147 8.609353 10.869274 6.120288 7.218711 22 C 6.062009 9.830014 11.688128 7.001317 8.158429 23 C 6.750512 10.111396 11.294019 6.797997 8.233718 24 C 6.282120 9.224412 9.995176 5.635797 7.377966 25 C 4.969771 7.914225 9.033641 4.504009 6.329364 26 C 5.198332 2.365994 3.613904 2.345140 2.879576 27 C 6.351737 3.615600 2.342618 2.632899 3.659288 28 C 7.499928 4.069114 1.341349 4.014318 4.607533 29 C 7.729732 3.612056 2.345132 4.923592 4.944965 30 C 6.817926 2.344418 3.600646 4.775942 4.393526 31 C 5.516385 1.357507 4.053282 3.665506 3.359998 32 H 8.261070 6.232194 6.229424 4.908821 3.112520 33 H 6.238693 2.677962 5.791921 4.642685 2.127133 34 H 4.172386 4.758486 5.715110 0.970468 3.405155 35 H 2.838190 2.351688 6.086713 3.346844 4.021722 36 H 2.445659 7.117577 10.556639 6.066777 6.843563 37 H 4.413759 8.606467 11.378517 6.623404 7.436091 38 H 6.758144 10.679576 12.733496 8.021973 9.000575 39 H 7.104840 9.676349 9.854787 5.813084 7.718877 40 H 4.908870 7.316158 8.025729 3.644983 5.824973 41 H 6.506692 4.498666 2.585754 2.238045 3.911988 42 H 8.753596 4.499093 2.583111 5.962552 5.904930 43 H 7.248955 2.555797 4.497688 5.740231 5.050121 44 H 3.702365 2.318731 6.393022 3.345339 2.052953 45 H 3.616382 3.891722 6.706951 2.579131 2.052930 46 H 4.228223 4.803660 5.417888 2.552693 5.201495 47 H 3.541158 4.577942 6.408559 3.896053 5.934569 48 H 4.646245 3.727227 4.683930 3.257786 5.184091 6 7 8 9 10 6 N 0.000000 7 N 2.260892 0.000000 8 N 4.822416 6.672083 0.000000 9 N 9.773392 11.989299 7.608861 0.000000 10 C 1.318526 1.356297 6.124548 10.821507 0.000000 11 C 2.202711 1.316014 5.755361 11.718500 2.080451 12 C 2.434902 3.585358 3.287477 9.919629 3.462243 13 C 3.212625 4.412423 2.960519 9.977621 4.228649 14 C 4.648254 5.820816 2.465671 10.013752 5.718325 15 C 5.700042 6.886225 3.136597 10.290194 6.731168 16 C 4.954244 6.458875 1.300604 8.866873 6.173874 17 C 6.426329 8.089227 2.300858 7.743879 7.684730 18 C 5.701518 7.599849 1.376120 6.844970 7.008462 19 C 8.845048 11.070711 6.467126 1.158867 9.948452 20 C 6.175038 8.263950 2.455389 5.378910 7.470338 21 C 7.143074 9.194706 3.725381 4.819616 8.395232 22 C 7.890866 10.021653 4.864664 3.500805 9.095975 23 C 7.788655 10.009650 5.071725 2.586678 8.964407 24 C 6.908342 9.160139 4.231001 3.503762 8.101004 25 C 6.047908 8.253916 2.852552 4.823023 7.313218 26 C 3.666689 4.168510 4.417995 11.335183 4.292097 27 C 4.046953 4.522002 5.181523 11.559972 4.496371 28 C 5.021869 4.951596 6.523580 12.887430 5.169340 29 C 5.617361 5.085151 7.186252 13.940729 5.637038 30 C 5.345952 4.762609 6.661578 13.763195 5.468627 31 C 4.422223 4.293345 5.338259 12.521774 4.818344 32 H 2.093362 2.143891 6.849353 10.830939 1.077111 33 H 3.225294 2.145101 6.092640 12.481325 3.138543 34 H 3.441181 5.353396 2.001061 8.161752 4.678464 35 H 5.075270 5.883976 3.315424 10.918079 6.020531 36 H 7.312436 8.950460 3.339673 7.700193 8.550501 37 H 7.507356 9.423868 4.067265 5.621163 8.739602 38 H 8.739373 10.821836 5.822285 3.478930 9.910434 39 H 7.118716 9.376273 4.866747 3.484937 8.244942 40 H 5.548870 7.730721 2.497079 5.636261 6.806178 41 H 3.979535 4.870712 4.937483 10.789138 4.540052 42 H 6.530797 5.772602 8.255027 14.950421 6.406845 43 H 6.101667 5.247180 7.413232 14.648386 6.134204 44 H 3.278208 3.907051 3.767492 10.646641 4.105195 45 H 2.596549 4.192450 2.685315 8.939479 3.798378 46 H 5.619706 7.053530 2.930202 9.537907 6.699496 47 H 6.658083 7.845085 3.443722 10.479577 7.723107 48 H 5.901779 6.797167 4.136761 11.234247 6.777469 11 12 13 14 15 11 C 0.000000 12 C 2.507492 0.000000 13 C 3.426939 1.547503 0.000000 14 C 4.698551 2.530397 1.561129 0.000000 15 C 5.861104 3.896547 2.548969 1.529006 0.000000 16 C 5.369038 2.891657 2.505609 1.499202 2.477742 17 C 7.061198 4.642948 4.775902 3.903956 4.685744 18 C 6.700549 4.260874 4.244028 3.657667 4.329553 19 C 10.726425 8.843491 8.896623 8.886681 9.195257 20 C 7.537187 5.240657 5.257458 4.914582 5.441774 21 C 8.495645 6.283417 6.501582 6.128403 6.734157 22 C 9.452839 7.360933 7.564899 7.319997 7.836866 23 C 9.557502 7.552617 7.597664 7.512106 7.872117 24 C 8.716440 6.711538 6.566840 6.564447 6.804953 25 C 7.673496 5.513231 5.313559 5.206447 5.503898 26 C 3.272107 2.526763 1.516911 2.515673 3.005899 27 C 3.979679 3.630198 2.524335 3.557449 3.574424 28 C 4.563797 4.767140 3.792832 4.698192 4.578838 29 C 4.595424 5.104092 4.332911 5.070867 5.084124 30 C 3.987307 4.385669 3.832032 4.403618 4.703264 31 C 3.276389 3.084967 2.547518 3.130451 3.707535 32 H 3.119893 4.447628 5.127865 6.640190 7.571823 33 H 1.077384 2.827669 3.677451 4.707321 5.882588 34 H 4.652845 2.617254 1.920180 2.505693 3.040654 35 H 4.650623 2.758514 2.158494 1.090114 2.155236 36 H 7.931875 5.585987 5.826705 4.937435 5.690526 37 H 8.646780 6.439077 6.792898 6.298277 7.021397 38 H 10.263931 8.222203 8.525306 8.251437 8.816783 39 H 9.039275 7.172777 6.907044 7.035369 7.137410 40 H 7.155803 5.029495 4.594348 4.575017 4.723057 41 H 4.471114 3.882941 2.718491 3.785193 3.665334 42 H 5.418767 6.151035 5.412202 6.114644 6.041173 43 H 4.457498 5.044655 4.676066 5.090824 5.453516 44 H 2.653066 1.086915 2.180419 2.667933 4.137288 45 H 3.279073 1.087603 2.157068 2.840148 4.205570 46 H 6.161887 4.167622 2.765955 2.155793 1.088097 47 H 6.755828 4.689157 3.499580 2.165697 1.088619 48 H 5.811347 4.236013 2.803074 2.164681 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.425409 0.000000 18 C 2.222775 1.367128 0.000000 19 C 7.717340 6.598694 5.686109 0.000000 20 C 3.586005 2.530527 1.466151 4.220048 0.000000 21 C 4.711683 3.019423 2.496238 3.709493 1.398137 22 C 5.962644 4.395018 3.763842 2.447143 2.416661 23 C 6.306149 5.195538 4.258304 1.427813 2.792237 24 C 5.521382 4.933848 3.752536 2.448201 2.416609 25 C 4.140992 3.756440 2.478202 3.711444 1.397559 26 C 3.835267 6.192558 5.728593 10.280589 6.745022 27 C 4.832324 7.195247 6.543432 10.566936 7.381753 28 C 6.074867 8.472254 7.887049 11.912201 8.757767 29 C 6.521072 8.908568 8.512576 12.927069 9.528911 30 C 5.824399 8.126211 7.909462 12.702172 9.051467 31 C 4.494982 6.773410 6.558168 11.442456 7.717279 32 H 7.039823 8.459062 7.685554 10.041024 7.979463 33 H 5.485210 7.208784 7.030517 11.452462 8.019825 34 H 2.503648 4.249303 3.238410 7.107528 3.831383 35 H 2.116673 4.255869 4.324773 9.777413 5.690271 36 H 3.480403 1.076056 2.205488 6.594702 2.930948 37 H 4.819561 2.726484 2.720139 4.572628 2.154179 38 H 6.850002 5.056389 4.635803 2.664717 3.396908 39 H 6.159557 5.870828 4.619178 2.667142 3.396641 40 H 3.755858 4.023302 2.673798 4.583905 2.142620 41 H 4.855593 7.116031 6.287208 9.838413 6.944578 42 H 7.578586 9.968321 9.584858 13.950857 10.597861 43 H 6.467110 8.670234 8.595820 13.570304 9.808510 44 H 3.050656 4.666868 4.602596 9.546728 5.747200 45 H 2.621850 3.920356 3.444852 7.860524 4.307030 46 H 2.745751 4.790407 4.148552 8.479568 5.022512 47 H 2.700173 4.528970 4.396955 9.376838 5.560221 48 H 3.427233 5.715108 5.378403 10.156593 6.479551 21 22 23 24 25 21 C 0.000000 22 C 1.381194 0.000000 23 C 2.404696 1.398172 0.000000 24 C 2.780672 2.419160 1.396987 0.000000 25 C 2.407824 2.781465 2.405197 1.382456 0.000000 26 C 8.010454 9.054321 9.017914 7.917468 6.705557 27 C 8.711347 9.629393 9.397463 8.181045 7.086234 28 C 10.088229 11.011396 10.762527 9.527825 8.452531 29 C 10.816242 11.836513 11.716784 10.542336 9.389615 30 C 10.267560 11.381449 11.422410 10.346382 9.112513 31 C 8.909760 10.042617 10.138065 9.111306 7.850419 32 H 8.859792 9.423003 9.178447 8.326426 7.691784 33 H 8.965859 10.018748 10.224573 9.407331 8.281591 34 H 5.161868 6.039029 5.864702 4.735516 3.559303 35 H 6.795797 8.059341 8.379485 7.516662 6.144854 36 H 2.916145 4.237657 5.263261 5.278209 4.283547 37 H 1.081002 2.127647 3.379901 3.861484 3.391662 38 H 2.141451 1.080256 2.149756 3.396617 3.861688 39 H 3.860971 3.396955 2.148863 1.080315 2.142152 40 H 3.384470 3.861223 3.385782 2.138434 1.079798 41 H 8.297465 9.103392 8.738236 7.465170 6.468008 42 H 11.891440 12.903203 12.758010 11.564097 10.430510 43 H 10.972647 12.136862 12.263515 11.238024 9.974255 44 H 6.688013 7.863565 8.214864 7.471931 6.225731 45 H 5.276161 6.330558 6.569922 5.821089 4.656966 46 H 6.378095 7.351722 7.219071 6.058833 4.838074 47 H 6.761576 7.902697 8.040243 7.066843 5.765436 48 H 7.788488 8.875651 8.857930 7.737309 6.466798 26 27 28 29 30 26 C 0.000000 27 C 1.390843 0.000000 28 C 2.398656 1.382612 0.000000 29 C 2.816027 2.424465 1.382412 0.000000 30 C 2.437074 2.783414 2.377692 1.387731 0.000000 31 C 1.389658 2.373258 2.711950 2.385199 1.380110 32 H 5.183494 5.182825 5.782357 6.348294 6.342703 33 H 3.340237 4.224858 4.646635 4.370498 3.508222 34 H 3.183017 3.590407 4.972396 5.854282 5.615973 35 H 2.705438 3.936474 4.874057 4.942965 4.030482 36 H 7.235965 8.264004 9.534045 9.935014 9.104292 37 H 8.304184 9.142897 10.501412 11.113265 10.441459 38 H 10.027483 10.649630 12.032231 12.824577 12.320954 39 H 8.147551 8.229574 9.529054 10.638390 10.582126 40 H 5.892460 6.152770 7.500124 8.492506 8.311970 41 H 2.140567 1.078112 2.142557 3.396468 3.861432 42 H 3.895370 3.394929 2.139103 1.079619 2.158967 43 H 3.399962 3.862728 3.372343 2.159775 1.079916 44 H 2.887011 4.182730 5.160534 5.220507 4.249728 45 H 3.444928 4.433608 5.670266 6.125476 5.453000 46 H 3.359188 3.616836 4.722799 5.487921 5.324358 47 H 3.998257 4.617604 5.529447 5.916083 5.449251 48 H 2.664536 3.043433 3.800999 4.218033 3.951750 31 32 33 34 35 31 C 0.000000 32 H 5.784927 0.000000 33 H 2.897888 4.150035 0.000000 34 H 4.418031 5.319477 5.200114 0.000000 35 H 2.795798 7.020207 4.412448 3.510863 0.000000 36 H 7.755270 9.303801 8.052697 5.284454 5.196720 37 H 9.066067 9.275641 9.017894 5.699294 6.814719 38 H 10.967969 10.217501 10.811856 7.063290 8.930251 39 H 9.418703 8.366623 9.793627 5.001677 8.048076 40 H 7.106851 7.202907 7.770155 2.753696 5.593357 41 H 3.357589 5.080157 4.917396 3.149792 4.415068 42 H 3.376613 7.039592 5.143384 6.903033 5.941014 43 H 2.128565 7.028482 3.755590 6.533559 4.520535 44 H 2.960267 5.149506 2.562770 3.526833 2.457738 45 H 4.132077 4.662042 3.720873 2.376760 3.251340 46 H 4.351164 7.430382 6.361098 2.581163 3.053565 47 H 4.501219 8.586115 6.690166 3.872758 2.513859 48 H 3.199963 7.619244 5.749623 3.675962 2.478451 36 37 38 39 40 36 H 0.000000 37 H 2.283537 0.000000 38 H 4.694990 2.453449 0.000000 39 H 6.291105 4.941749 4.287088 0.000000 40 H 4.752817 4.282704 4.941461 2.469767 0.000000 41 H 8.189367 8.841167 10.147757 7.409362 5.483227 42 H 10.990033 12.191768 13.895909 11.621802 9.513983 43 H 9.595157 11.060919 13.042071 11.528020 9.219999 44 H 5.530428 6.675754 8.660031 8.024388 5.823748 45 H 4.820585 5.442190 7.169084 6.361010 4.323236 46 H 5.807045 6.822090 8.376485 6.278643 3.953166 47 H 5.430812 6.959996 8.834557 7.472875 5.096790 48 H 6.718922 8.081144 9.867300 7.989622 5.618374 41 42 43 44 45 41 H 0.000000 42 H 4.275929 0.000000 43 H 4.940800 2.519933 0.000000 44 H 4.640669 6.229934 4.702390 0.000000 45 H 4.474394 7.182396 6.118840 1.768791 0.000000 46 H 3.382031 6.440499 6.187216 4.648653 4.319714 47 H 4.731609 6.820512 6.074857 4.775410 4.899776 48 H 3.324448 5.108104 4.707139 4.427836 4.770882 46 47 48 46 H 0.000000 47 H 1.770494 0.000000 48 H 1.767593 1.767883 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393423 0.0703519 0.0656439 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.7055986901 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.6657761410 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65150.chk" B after Tr= 0.000010 0.000007 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 1366 9. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-15 for 1366 9. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54787844 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 -0.000000304 0.000000533 -0.000000594 2 9 0.000001000 0.000001049 0.000000239 3 9 0.000001020 0.000000755 0.000000443 4 8 0.000000105 0.000000004 0.000000092 5 7 0.000000723 -0.000000003 0.000000716 6 7 0.000000670 -0.000000519 0.000000884 7 7 0.000001254 -0.000000198 0.000001305 8 7 -0.000000463 -0.000000043 -0.000000319 9 7 -0.000002083 -0.000002291 -0.000000510 10 6 0.000000992 -0.000000505 0.000001199 11 6 0.000001130 0.000000073 0.000000967 12 6 0.000000470 0.000000108 0.000000355 13 6 0.000000328 0.000000355 0.000000080 14 6 0.000000104 0.000000643 -0.000000296 15 6 -0.000000060 0.000000852 -0.000000551 16 6 -0.000000223 0.000000365 -0.000000449 17 6 -0.000000635 0.000000005 -0.000000649 18 6 -0.000000674 -0.000000261 -0.000000463 19 6 -0.000001741 -0.000002036 -0.000000393 20 6 -0.000001020 -0.000000669 -0.000000540 21 6 -0.000001289 -0.000000866 -0.000000721 22 6 -0.000001694 -0.000001264 -0.000000511 23 6 -0.000001570 -0.000001505 -0.000000552 24 6 -0.000001342 -0.000001223 -0.000000671 25 6 -0.000001193 -0.000000796 -0.000000460 26 6 0.000000673 0.000000651 0.000000204 27 6 0.000000677 0.000000567 0.000000297 28 6 0.000000991 0.000000838 0.000000418 29 6 0.000001306 0.000001184 0.000000458 30 6 0.000001285 0.000001253 0.000000437 31 6 0.000000981 0.000000979 0.000000309 32 1 0.000000989 -0.000000826 0.000001404 33 1 0.000001321 0.000000411 0.000000938 34 1 -0.000000137 -0.000000139 -0.000000045 35 1 0.000000311 0.000000889 -0.000000267 36 1 -0.000000845 -0.000000041 -0.000000767 37 1 -0.000001182 -0.000000805 -0.000000603 38 1 -0.000001694 -0.000001542 -0.000000560 39 1 -0.000001360 -0.000001410 -0.000000415 40 1 -0.000000894 -0.000000655 -0.000000394 41 1 0.000000459 0.000000298 0.000000236 42 1 0.000001542 0.000001387 0.000000553 43 1 0.000001522 0.000001520 0.000000459 44 1 0.000000608 0.000000366 0.000000331 45 1 0.000000228 -0.000000140 0.000000301 46 1 -0.000000247 0.000000566 -0.000000574 47 1 -0.000000222 0.000001033 -0.000000837 48 1 0.000000180 0.000001054 -0.000000485 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002291 RMS 0.000000860 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 0.000000035 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= 1.00D-11 DEPred=-1.16D-11 R=-8.65D-01 Trust test=-8.65D-01 RLast= 6.08D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00173 0.00196 0.00310 0.00371 0.00691 Eigenvalues --- 0.00860 0.01142 0.01376 0.01700 0.01776 Eigenvalues --- 0.01839 0.01878 0.01945 0.02113 0.02127 Eigenvalues --- 0.02183 0.02194 0.02222 0.02231 0.02237 Eigenvalues --- 0.02247 0.02257 0.02267 0.02281 0.02296 Eigenvalues --- 0.02310 0.02319 0.02320 0.02335 0.02404 Eigenvalues --- 0.02503 0.02589 0.02658 0.03770 0.04565 Eigenvalues --- 0.04861 0.05001 0.05392 0.05463 0.05590 Eigenvalues --- 0.05706 0.06019 0.06601 0.06758 0.07133 Eigenvalues --- 0.07617 0.08081 0.08322 0.09526 0.12798 Eigenvalues --- 0.15292 0.15551 0.15887 0.15922 0.15996 Eigenvalues --- 0.16001 0.16001 0.16003 0.16006 0.16021 Eigenvalues --- 0.16031 0.16130 0.16233 0.16700 0.17182 Eigenvalues --- 0.19021 0.19625 0.20968 0.22059 0.22245 Eigenvalues --- 0.22712 0.23006 0.23139 0.23777 0.24111 Eigenvalues --- 0.24488 0.24647 0.24897 0.25001 0.25008 Eigenvalues --- 0.25607 0.25786 0.26023 0.26425 0.27438 Eigenvalues --- 0.29720 0.29863 0.30634 0.30965 0.32535 Eigenvalues --- 0.33769 0.34294 0.34803 0.34988 0.35047 Eigenvalues --- 0.35136 0.35329 0.35526 0.35894 0.35955 Eigenvalues --- 0.35992 0.36022 0.36034 0.36084 0.36179 Eigenvalues --- 0.36504 0.36575 0.36637 0.37341 0.38356 Eigenvalues --- 0.39233 0.41306 0.41933 0.42929 0.43212 Eigenvalues --- 0.43499 0.44250 0.46140 0.46472 0.47200 Eigenvalues --- 0.47266 0.47540 0.48007 0.48353 0.48635 Eigenvalues --- 0.48856 0.50051 0.51082 0.52332 0.52822 Eigenvalues --- 0.53079 0.53695 0.54955 0.56202 0.60955 Eigenvalues --- 0.64658 0.68365 1.29424 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 224 223 222 221 220 219 218 217 216 215 RFO step: Lambda=-1.66989697D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72891030D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003170 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27545 -0.00000 0.00000 -0.00000 -0.00000 3.27545 R2 3.23734 0.00000 0.00000 -0.00000 -0.00000 3.23734 R3 2.56532 -0.00000 0.00000 -0.00000 -0.00000 2.56532 R4 2.53478 0.00000 0.00000 -0.00000 -0.00000 2.53478 R5 2.65006 0.00000 0.00000 -0.00000 -0.00000 2.65006 R6 1.83392 -0.00000 0.00000 -0.00000 -0.00000 1.83392 R7 2.54774 0.00000 0.00000 -0.00000 -0.00000 2.54774 R8 2.54093 -0.00000 0.00000 0.00000 0.00000 2.54093 R9 2.72097 0.00000 0.00000 0.00000 0.00000 2.72097 R10 2.49165 0.00000 0.00000 0.00000 0.00000 2.49165 R11 2.56303 0.00000 0.00000 0.00000 0.00000 2.56303 R12 2.48691 -0.00000 0.00000 -0.00000 -0.00000 2.48691 R13 2.45779 0.00000 0.00000 -0.00000 -0.00000 2.45779 R14 2.60049 -0.00000 0.00000 0.00000 0.00000 2.60049 R15 2.18994 0.00000 0.00000 0.00000 0.00000 2.18994 R16 2.03545 0.00000 0.00000 -0.00000 -0.00000 2.03545 R17 2.03596 -0.00000 0.00000 -0.00000 -0.00000 2.03596 R18 2.92436 -0.00000 0.00000 0.00000 0.00000 2.92436 R19 2.05397 -0.00000 0.00000 -0.00000 -0.00000 2.05397 R20 2.05527 0.00000 0.00000 -0.00000 -0.00000 2.05527 R21 2.95011 -0.00000 0.00000 -0.00000 -0.00000 2.95011 R22 2.86655 -0.00000 0.00000 0.00000 0.00000 2.86655 R23 2.88940 -0.00000 0.00000 0.00000 0.00000 2.88940 R24 2.83308 0.00000 0.00000 0.00000 0.00000 2.83308 R25 2.06002 -0.00000 0.00000 0.00000 0.00000 2.06002 R26 2.05621 0.00000 0.00000 0.00000 0.00000 2.05621 R27 2.05719 -0.00000 0.00000 0.00000 0.00000 2.05719 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58350 -0.00000 0.00000 0.00000 0.00000 2.58350 R30 2.03345 -0.00000 0.00000 -0.00000 -0.00000 2.03345 R31 2.77062 -0.00000 0.00000 0.00000 0.00000 2.77062 R32 2.69818 0.00000 0.00000 0.00000 0.00000 2.69818 R33 2.64210 -0.00000 0.00000 0.00000 0.00000 2.64210 R34 2.64100 -0.00000 0.00000 -0.00000 -0.00000 2.64100 R35 2.61008 0.00000 0.00000 -0.00000 -0.00000 2.61008 R36 2.04280 -0.00000 0.00000 -0.00000 -0.00000 2.04280 R37 2.64216 0.00000 0.00000 0.00000 0.00000 2.64216 R38 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R39 2.63992 0.00000 0.00000 0.00000 0.00000 2.63992 R40 2.61246 0.00000 0.00000 0.00000 0.00000 2.61246 R41 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R42 2.04052 -0.00000 0.00000 -0.00000 -0.00000 2.04052 R43 2.62831 -0.00000 0.00000 0.00000 0.00000 2.62831 R44 2.62607 -0.00000 0.00000 -0.00000 -0.00000 2.62607 R45 2.61276 -0.00000 0.00000 -0.00000 -0.00000 2.61276 R46 2.03734 -0.00000 0.00000 0.00000 0.00000 2.03734 R47 2.61238 0.00000 0.00000 0.00000 0.00000 2.61238 R48 2.62243 0.00000 0.00000 -0.00000 -0.00000 2.62243 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60803 -0.00000 0.00000 0.00000 0.00000 2.60803 R51 2.04075 0.00000 0.00000 -0.00000 -0.00000 2.04075 A1 1.56128 -0.00000 0.00000 -0.00000 -0.00000 1.56128 A2 1.86094 -0.00000 0.00000 -0.00000 -0.00000 1.86094 A3 1.91584 0.00000 0.00000 0.00000 0.00000 1.91584 A4 2.12337 -0.00000 0.00000 0.00000 0.00000 2.12337 A5 2.24138 0.00000 0.00000 0.00000 0.00000 2.24138 A6 1.78269 -0.00000 0.00000 0.00000 0.00000 1.78269 A7 1.78443 0.00000 0.00000 -0.00000 -0.00000 1.78443 A8 1.95915 0.00000 0.00000 0.00000 0.00000 1.95915 A9 2.01394 -0.00000 0.00000 -0.00000 -0.00000 2.01394 A10 2.12032 0.00000 0.00000 0.00000 0.00000 2.12032 A11 2.14890 0.00000 0.00000 -0.00000 -0.00000 2.14890 A12 1.92785 0.00000 0.00000 0.00000 0.00000 1.92785 A13 2.13772 0.00000 0.00000 -0.00000 -0.00000 2.13772 A14 2.21756 -0.00000 0.00000 0.00000 0.00000 2.21756 A15 1.97336 -0.00000 0.00000 -0.00000 -0.00000 1.97336 A16 1.88252 0.00000 0.00000 -0.00000 -0.00000 1.88252 A17 1.88178 0.00000 0.00000 0.00000 0.00000 1.88178 A18 1.92858 0.00000 0.00000 0.00000 0.00000 1.92858 A19 1.89594 0.00000 0.00000 0.00000 0.00000 1.89594 A20 1.90001 -0.00000 0.00000 -0.00000 -0.00000 1.90001 A21 1.91750 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000199 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-8.952271D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901163 8.086265 6.690730 2 9 0 -1.728360 11.014396 3.034137 3 9 0 2.309213 9.219923 -0.088466 4 8 0 1.183017 8.321549 4.465785 5 7 0 1.082122 11.276523 4.991508 6 7 0 2.353320 11.065645 5.388060 7 7 0 2.189142 12.999820 4.228904 8 7 0 -0.473194 7.322549 6.508634 9 7 0 3.562773 4.013029 12.045134 10 6 0 2.973073 12.125763 4.907887 11 6 0 1.006491 12.426888 4.299480 12 6 0 0.044199 10.308586 5.234527 13 6 0 0.064048 9.132849 4.228537 14 6 0 -1.251575 8.307427 4.386448 15 6 0 -1.243558 7.077592 3.477986 16 6 0 -1.419514 7.883126 5.814514 17 6 0 -2.169802 7.365877 8.062208 18 6 0 -0.873576 7.026026 7.791395 19 6 0 2.812873 4.526002 11.325773 20 6 0 0.072002 6.389154 8.713282 21 6 0 -0.186766 6.321692 10.085607 22 6 0 0.705692 5.710435 10.944432 23 6 0 1.886746 5.156843 10.440912 24 6 0 2.159097 5.225087 9.072431 25 6 0 1.257312 5.836004 8.221108 26 6 0 0.181197 9.636753 2.802572 27 6 0 1.215618 9.197562 1.983106 28 6 0 1.303570 9.659247 0.682826 29 6 0 0.394433 10.553034 0.148336 30 6 0 -0.638784 11.002670 0.958328 31 6 0 -0.723224 10.538862 2.255423 32 1 0 4.028649 12.277081 5.059645 33 1 0 0.081408 12.794391 3.887270 34 1 0 1.035043 7.887693 5.321169 35 1 0 -2.084298 8.956790 4.115805 36 1 0 -2.728263 7.215747 8.969666 37 1 0 -1.085788 6.764730 10.490628 38 1 0 0.500992 5.664324 12.004114 39 1 0 3.072668 4.797806 8.685265 40 1 0 1.460782 5.884307 7.161755 41 1 0 1.945472 8.504549 2.369593 42 1 0 0.500672 10.889582 -0.871970 43 1 0 -1.373823 11.708002 0.599940 44 1 0 -0.910503 10.826680 5.195707 45 1 0 0.187969 9.910930 6.236565 46 1 0 -0.384005 6.452767 3.711907 47 1 0 -2.151539 6.493611 3.618084 48 1 0 -1.181219 7.376844 2.433268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829088 0.000000 3 F 8.625004 5.410432 0.000000 4 O 4.656851 4.216297 4.776672 0.000000 5 N 5.378816 3.434941 5.616182 3.003072 0.000000 6 N 6.179259 4.712079 5.779358 3.122541 1.348208 7 N 7.490982 4.551504 5.739489 4.791098 2.185591 8 N 2.551755 5.222769 7.406994 2.813231 4.511607 9 N 9.329703 12.578287 13.263009 9.037318 10.424280 10 C 7.348654 5.181654 5.817917 4.227505 2.074583 11 C 6.311010 3.328008 5.588898 4.112496 1.344604 12 C 3.966661 2.912361 5.886402 2.415821 1.439876 13 C 3.993771 2.859989 4.866710 1.402351 2.492777 14 C 2.842493 3.063291 5.791089 2.435926 3.824628 15 C 3.753238 3.991299 5.470955 2.900249 5.032948 16 C 1.733293 4.198897 7.108840 2.963857 4.295424 17 C 1.713126 6.228006 9.483277 5.008888 5.941158 18 C 2.539031 6.266519 8.776990 4.119179 5.452600 19 C 8.173695 11.466180 12.351980 8.007624 9.417428 20 C 3.976256 7.542338 9.512578 4.796847 6.225619 21 C 4.691147 8.609368 10.869288 6.120305 7.218745 22 C 6.062009 9.830025 11.688141 7.001330 8.158452 23 C 6.750514 10.111391 11.294020 6.797995 8.233705 24 C 6.282122 9.224392 9.995163 5.635778 7.377918 25 C 4.969773 7.914206 9.033627 4.503987 6.329317 26 C 5.198339 2.365994 3.613904 2.345141 2.879575 27 C 6.351740 3.615600 2.342618 2.632899 3.659288 28 C 7.499930 4.069114 1.341349 4.014318 4.607533 29 C 7.729736 3.612056 2.345132 4.923592 4.944964 30 C 6.817933 2.344418 3.600646 4.775942 4.393525 31 C 5.516393 1.357507 4.053282 3.665506 3.359997 32 H 8.261094 6.232191 6.229424 4.908821 3.112520 33 H 6.238715 2.677961 5.791927 4.642687 2.127133 34 H 4.172391 4.758485 5.715111 0.970468 3.405152 35 H 2.838190 2.351689 6.086713 3.346844 4.021721 36 H 2.445658 7.117587 10.556639 6.066783 6.843586 37 H 4.413758 8.606499 11.378543 6.623435 7.436157 38 H 6.758143 10.679596 12.733516 8.021995 9.000618 39 H 7.104842 9.676317 9.854762 5.813051 7.718801 40 H 4.908874 7.316124 8.025701 3.644935 5.824890 41 H 6.506693 4.498666 2.585754 2.238045 3.911989 42 H 8.753600 4.499093 2.583111 5.962552 5.904929 43 H 7.248963 2.555797 4.497688 5.740231 5.050120 44 H 3.702390 2.318731 6.393022 3.345340 2.052953 45 H 3.616407 3.891722 6.706951 2.579131 2.052930 46 H 4.228213 4.803657 5.417879 2.552692 5.201493 47 H 3.541135 4.577944 6.408557 3.896052 5.934569 48 H 4.646231 3.727224 4.683930 3.257791 5.184092 6 7 8 9 10 6 N 0.000000 7 N 2.260892 0.000000 8 N 4.822409 6.672077 0.000000 9 N 9.773371 11.989275 7.608862 0.000000 10 C 1.318526 1.356297 6.124542 10.821482 0.000000 11 C 2.202711 1.316014 5.755355 11.718479 2.080451 12 C 2.434902 3.585358 3.287471 9.919615 3.462243 13 C 3.212625 4.412424 2.960517 9.977616 4.228649 14 C 4.648254 5.820817 2.465672 10.013754 5.718325 15 C 5.700042 6.886225 3.136605 10.290208 6.731168 16 C 4.954246 6.458878 1.300604 8.866874 6.173877 17 C 6.426350 8.089247 2.300858 7.743881 7.684752 18 C 5.701525 7.599855 1.376120 6.844971 7.008469 19 C 8.845029 11.070690 6.467127 1.158867 9.948431 20 C 6.175037 8.263948 2.455389 5.378911 7.470337 21 C 7.143113 9.194743 3.725385 4.819617 8.395273 22 C 7.890894 10.021680 4.864667 3.500806 9.096006 23 C 7.788641 10.009634 5.071726 2.586679 8.964391 24 C 6.908286 9.160083 4.230998 3.503763 8.100945 25 C 6.047853 8.253863 2.852548 4.823024 7.313161 26 C 3.666687 4.168511 4.417994 11.335179 4.292096 27 C 4.046951 4.522005 5.181522 11.559971 4.496371 28 C 5.021868 4.951599 6.523579 12.887428 5.169340 29 C 5.617359 5.085153 7.186251 13.940726 5.637037 30 C 5.345950 4.762609 6.661577 13.763191 5.468626 31 C 4.422220 4.293345 5.338257 12.521769 4.818343 32 H 2.093362 2.143891 6.849347 10.830912 1.077111 33 H 3.225294 2.145101 6.092635 12.481305 3.138543 34 H 3.441178 5.353394 2.001060 8.161749 4.678461 35 H 5.075269 5.883976 3.315424 10.918079 6.020530 36 H 7.312461 8.950485 3.339673 7.700197 8.550528 37 H 7.507432 9.423943 4.067272 5.621162 8.739681 38 H 8.739425 10.821887 5.822289 3.478931 9.910490 39 H 7.118625 9.376183 4.866743 3.484938 8.244844 40 H 5.548772 7.730630 2.497072 5.636261 6.806079 41 H 3.979535 4.870716 4.937483 10.789138 4.540054 42 H 6.530795 5.772604 8.255027 14.950419 6.406845 43 H 6.101664 5.247179 7.413231 14.648380 6.134202 44 H 3.278208 3.907051 3.767486 10.646628 4.105195 45 H 2.596550 4.192450 2.685308 8.939464 3.798378 46 H 5.619704 7.053529 2.930215 9.537927 6.699494 47 H 6.658082 7.845086 3.443728 10.479591 7.723107 48 H 5.901780 6.797169 4.136769 11.234263 6.777471 11 12 13 14 15 11 C 0.000000 12 C 2.507493 0.000000 13 C 3.426941 1.547503 0.000000 14 C 4.698552 2.530397 1.561128 0.000000 15 C 5.861104 3.896547 2.548969 1.529006 0.000000 16 C 5.369041 2.891660 2.505610 1.499202 2.477742 17 C 7.061217 4.642965 4.775909 3.903956 4.685737 18 C 6.700555 4.260879 4.244031 3.657668 4.329555 19 C 10.726407 8.843479 8.896619 8.886683 9.195270 20 C 7.537185 5.240655 5.257458 4.914583 5.441780 21 C 8.495678 6.283443 6.501599 6.128408 6.734156 22 C 9.452862 7.360950 7.564911 7.320001 7.836869 23 C 9.557488 7.552608 7.597661 7.512108 7.872129 24 C 8.716392 6.711502 6.566821 6.564445 6.804972 25 C 7.673449 5.513193 5.313538 5.206444 5.503916 26 C 3.272109 2.526763 1.516911 2.515672 3.005897 27 C 3.979683 3.630198 2.524335 3.557448 3.574421 28 C 4.563800 4.767141 3.792832 4.698191 4.578834 29 C 4.595426 5.104092 4.332911 5.070866 5.084120 30 C 3.987308 4.385669 3.832032 4.403618 4.703261 31 C 3.276389 3.084967 2.547518 3.130451 3.707533 32 H 3.119892 4.447628 5.127865 6.640190 7.571823 33 H 1.077384 2.827669 3.677452 4.707321 5.882588 34 H 4.652843 2.617251 1.920179 2.505694 3.040659 35 H 4.650623 2.758513 2.158494 1.090114 2.155236 36 H 7.931898 5.586006 5.826712 4.937434 5.690516 37 H 8.646848 6.439129 6.792929 6.298286 7.021390 38 H 10.263975 8.222235 8.525326 8.251444 8.816782 39 H 9.039197 7.172721 6.907012 7.035364 7.137435 40 H 7.155722 5.029430 4.594307 4.575010 4.723085 41 H 4.471118 3.882942 2.718491 3.785191 3.665331 42 H 5.418769 6.151035 5.412202 6.114643 6.041170 43 H 4.457498 5.044655 4.676066 5.090824 5.453514 44 H 2.653066 1.086915 2.180420 2.667933 4.137288 45 H 3.279073 1.087603 2.157068 2.840149 4.205572 46 H 6.161886 4.167622 2.765953 2.155793 1.088097 47 H 6.755829 4.689157 3.499580 2.165697 1.088619 48 H 5.811348 4.236014 2.803076 2.164681 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.425409 0.000000 18 C 2.222775 1.367128 0.000000 19 C 7.717341 6.598696 5.686110 0.000000 20 C 3.586005 2.530527 1.466151 4.220049 0.000000 21 C 4.711686 3.019420 2.496238 3.709494 1.398137 22 C 5.962646 4.395016 3.763842 2.447144 2.416662 23 C 6.306150 5.195540 4.258305 1.427813 2.792237 24 C 5.521381 4.933851 3.752537 2.448202 2.416610 25 C 4.140990 3.756444 2.478203 3.711444 1.397559 26 C 3.835267 6.192564 5.728595 10.280586 6.745022 27 C 4.832323 7.195250 6.543434 10.566935 7.381754 28 C 6.074867 8.472257 7.887051 11.912200 8.757768 29 C 6.521072 8.908571 8.512578 12.927067 9.528912 30 C 5.824400 8.126216 7.909465 12.702168 9.051467 31 C 4.494983 6.773416 6.558171 11.442452 7.717280 32 H 7.039826 8.459084 7.685561 10.041001 7.979462 33 H 5.485213 7.208801 7.030521 11.452445 8.019823 34 H 2.503649 4.249308 3.238413 7.107525 3.831384 35 H 2.116673 4.255868 4.324773 9.777413 5.690271 36 H 3.480403 1.076056 2.205488 6.594706 2.930950 37 H 4.819567 2.726478 2.720141 4.572628 2.154180 38 H 6.850006 5.056387 4.635803 2.664717 3.396908 39 H 6.159554 5.870833 4.619178 2.667143 3.396641 40 H 3.755854 4.023308 2.673798 4.583905 2.142620 41 H 4.855592 7.116033 6.287209 9.838413 6.944580 42 H 7.578586 9.968324 9.584859 13.950855 10.597862 43 H 6.467112 8.670240 8.595823 13.570299 9.808510 44 H 3.050659 4.666885 4.602600 9.546715 5.747198 45 H 2.621854 3.920376 3.444858 7.860510 4.307028 46 H 2.745753 4.790403 4.148558 8.479587 5.022524 47 H 2.700170 4.528954 4.396952 9.376851 5.560224 48 H 3.427233 5.715101 5.378405 10.156609 6.479558 21 22 23 24 25 21 C 0.000000 22 C 1.381194 0.000000 23 C 2.404696 1.398172 0.000000 24 C 2.780672 2.419160 1.396987 0.000000 25 C 2.407823 2.781465 2.405198 1.382456 0.000000 26 C 8.010470 9.054334 9.017911 7.917450 6.705539 27 C 8.711363 9.629406 9.397463 8.181029 7.086218 28 C 10.088244 11.011409 10.762526 9.527810 8.452515 29 C 10.816257 11.836526 11.716782 10.542320 9.389599 30 C 10.267575 11.381460 11.422407 10.346364 9.112496 31 C 8.909775 10.042628 10.138061 9.111288 7.850400 32 H 8.859835 9.423036 9.178430 8.326362 7.691725 33 H 8.965888 10.018768 10.224559 9.407287 8.281549 34 H 5.161885 6.039041 5.864700 4.735497 3.559281 35 H 6.795801 8.059344 8.379485 7.516658 6.144849 36 H 2.916139 4.237654 5.263265 5.278216 4.283554 37 H 1.081002 2.127646 3.379901 3.861484 3.391662 38 H 2.141451 1.080256 2.149756 3.396617 3.861687 39 H 3.860971 3.396955 2.148863 1.080315 2.142152 40 H 3.384470 3.861223 3.385782 2.138433 1.079797 41 H 8.297480 9.103406 8.738236 7.465155 6.467992 42 H 11.891455 12.903216 12.758009 11.564082 10.430495 43 H 10.972662 12.136874 12.263511 11.238007 9.974238 44 H 6.688037 7.863580 8.214854 7.471898 6.225698 45 H 5.276190 6.330577 6.569910 5.821048 4.656923 46 H 6.378099 7.351729 7.219088 6.058859 4.838100 47 H 6.761565 7.902691 8.040254 7.066869 5.765462 48 H 7.788490 8.875656 8.857943 7.737328 6.466816 26 27 28 29 30 26 C 0.000000 27 C 1.390843 0.000000 28 C 2.398656 1.382612 0.000000 29 C 2.816027 2.424465 1.382412 0.000000 30 C 2.437074 2.783414 2.377692 1.387731 0.000000 31 C 1.389658 2.373258 2.711950 2.385199 1.380110 32 H 5.183493 5.182825 5.782357 6.348293 6.342701 33 H 3.340240 4.224862 4.646640 4.370503 3.508225 34 H 3.183016 3.590408 4.972397 5.854282 5.615973 35 H 2.705438 3.936474 4.874057 4.942966 4.030483 36 H 7.235971 8.264007 9.534048 9.935017 9.104298 37 H 8.304214 9.142925 10.501439 11.113294 10.441489 38 H 10.027504 10.649651 12.032252 12.824598 12.320974 39 H 8.147521 8.229546 9.529027 10.638362 10.582096 40 H 5.892424 6.152737 7.500094 8.492476 8.311938 41 H 2.140567 1.078112 2.142557 3.396468 3.861432 42 H 3.895370 3.394929 2.139103 1.079619 2.158967 43 H 3.399962 3.862727 3.372343 2.159775 1.079916 44 H 2.887011 4.182730 5.160534 5.220508 4.249728 45 H 3.444928 4.433608 5.670267 6.125476 5.453000 46 H 3.359183 3.616828 4.722791 5.487913 5.324352 47 H 3.998257 4.617602 5.529445 5.916083 5.449251 48 H 2.664536 3.043434 3.800998 4.218030 3.951746 31 32 33 34 35 31 C 0.000000 32 H 5.784925 0.000000 33 H 2.897890 4.150035 0.000000 34 H 4.418030 5.319474 5.200113 0.000000 35 H 2.795799 7.020206 4.412448 3.510863 0.000000 36 H 7.755277 9.303829 8.052718 5.284460 5.196719 37 H 9.066097 9.275725 9.017954 5.699323 6.814728 38 H 10.967989 10.217562 10.811895 7.063309 8.930256 39 H 9.418672 8.366516 9.793558 5.001646 8.048069 40 H 7.106817 7.202803 7.770083 2.753646 5.593349 41 H 3.357589 5.080158 4.917401 3.149792 4.415068 42 H 3.376613 7.039590 5.143389 6.903033 5.941015 43 H 2.128566 7.028479 3.755592 6.533559 4.520536 44 H 2.960267 5.149506 2.562769 3.526831 2.457737 45 H 4.132077 4.662042 3.720872 2.376757 3.251339 46 H 4.351159 7.430380 6.361097 2.581169 3.053565 47 H 4.501220 8.586114 6.690168 3.872760 2.513861 48 H 3.199961 7.619246 5.749623 3.675970 2.478449 36 37 38 39 40 36 H 0.000000 37 H 2.283520 0.000000 38 H 4.694984 2.453448 0.000000 39 H 6.291114 4.941749 4.287089 0.000000 40 H 4.752828 4.282705 4.941461 2.469766 0.000000 41 H 8.189369 8.841194 10.147778 7.409334 5.483193 42 H 10.990036 12.191796 13.895930 11.621775 9.513955 43 H 9.595163 11.060949 13.042091 11.527990 9.219968 44 H 5.530447 6.675803 8.660060 8.024337 5.823692 45 H 4.820608 5.442250 7.169119 6.360948 4.323162 46 H 5.807039 6.822087 8.376489 6.278676 3.953206 47 H 5.430794 6.959971 8.834543 7.472913 5.096835 48 H 6.718913 8.081140 9.867302 7.989646 5.618400 41 42 43 44 45 41 H 0.000000 42 H 4.275929 0.000000 43 H 4.940800 2.519933 0.000000 44 H 4.640669 6.229935 4.702389 0.000000 45 H 4.474394 7.182397 6.118840 1.768791 0.000000 46 H 3.382023 6.440490 6.187210 4.648653 4.319716 47 H 4.731607 6.820511 6.074858 4.775411 4.899777 48 H 3.324450 5.108101 4.707135 4.427835 4.770884 46 47 48 46 H 0.000000 47 H 1.770494 0.000000 48 H 1.767593 1.767883 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393420 0.0703520 0.0656438 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.7054498394 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.6656272941 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65150.chk" B after Tr= -0.000016 -0.000011 0.000014 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3004 1676. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2388 617. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54787844 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 -0.000000255 0.000000500 -0.000000557 2 9 0.000000959 0.000001056 0.000000271 3 9 0.000001037 0.000000755 0.000000440 4 8 0.000000133 -0.000000031 0.000000083 5 7 0.000000630 0.000000041 0.000000723 6 7 0.000000792 -0.000000537 0.000000902 7 7 0.000001273 -0.000000193 0.000001211 8 7 -0.000000436 -0.000000029 -0.000000474 9 7 -0.000002129 -0.000002231 -0.000000548 10 6 0.000000961 -0.000000537 0.000001258 11 6 0.000001072 0.000000050 0.000001009 12 6 0.000000467 0.000000007 0.000000320 13 6 0.000000298 0.000000558 0.000000128 14 6 0.000000172 0.000000618 -0.000000313 15 6 -0.000000055 0.000000846 -0.000000522 16 6 -0.000000257 0.000000337 -0.000000421 17 6 -0.000000711 0.000000078 -0.000000629 18 6 -0.000000828 -0.000000216 -0.000000526 19 6 -0.000002054 -0.000001892 -0.000000718 20 6 -0.000001061 -0.000000641 -0.000000532 21 6 -0.000001154 -0.000000969 -0.000000382 22 6 -0.000001230 -0.000001443 -0.000000672 23 6 -0.000001674 -0.000001423 -0.000000481 24 6 -0.000001423 -0.000001298 -0.000000217 25 6 -0.000000897 -0.000000991 -0.000000436 26 6 0.000000745 0.000000566 0.000000235 27 6 0.000000710 0.000000542 0.000000284 28 6 0.000000891 0.000000906 0.000000400 29 6 0.000001347 0.000001155 0.000000471 30 6 0.000001311 0.000001234 0.000000406 31 6 0.000000958 0.000001018 0.000000247 32 1 0.000001013 -0.000000820 0.000001418 33 1 0.000001318 0.000000449 0.000000922 34 1 -0.000000137 -0.000000134 -0.000000051 35 1 0.000000290 0.000000891 -0.000000265 36 1 -0.000000841 -0.000000060 -0.000000718 37 1 -0.000001227 -0.000000719 -0.000000624 38 1 -0.000001685 -0.000001486 -0.000000716 39 1 -0.000001472 -0.000001389 -0.000000420 40 1 -0.000000935 -0.000000656 -0.000000494 41 1 0.000000464 0.000000309 0.000000253 42 1 0.000001542 0.000001380 0.000000578 43 1 0.000001512 0.000001519 0.000000470 44 1 0.000000627 0.000000361 0.000000321 45 1 0.000000228 -0.000000128 0.000000278 46 1 -0.000000255 0.000000565 -0.000000583 47 1 -0.000000240 0.000001036 -0.000000833 48 1 0.000000204 0.000001047 -0.000000499 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002231 RMS 0.000000861 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 0.000000052 Search for a local minimum. Step number 225 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 225 DE= -2.32D-11 DEPred=-8.95D-12 R= 2.59D+00 Trust test= 2.59D+00 RLast= 8.91D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00173 0.00196 0.00310 0.00371 0.00691 Eigenvalues --- 0.00860 0.01142 0.01376 0.01700 0.01776 Eigenvalues --- 0.01839 0.01878 0.01945 0.02113 0.02127 Eigenvalues --- 0.02183 0.02194 0.02222 0.02231 0.02237 Eigenvalues --- 0.02247 0.02257 0.02267 0.02281 0.02296 Eigenvalues --- 0.02310 0.02319 0.02320 0.02335 0.02404 Eigenvalues --- 0.02503 0.02589 0.02658 0.03770 0.04565 Eigenvalues --- 0.04861 0.05001 0.05392 0.05463 0.05590 Eigenvalues --- 0.05706 0.06019 0.06601 0.06758 0.07133 Eigenvalues --- 0.07617 0.08081 0.08322 0.09526 0.12798 Eigenvalues --- 0.15292 0.15551 0.15887 0.15922 0.15996 Eigenvalues --- 0.16001 0.16001 0.16003 0.16006 0.16021 Eigenvalues --- 0.16031 0.16130 0.16233 0.16700 0.17182 Eigenvalues --- 0.19021 0.19625 0.20968 0.22059 0.22245 Eigenvalues --- 0.22712 0.23006 0.23139 0.23777 0.24111 Eigenvalues --- 0.24488 0.24647 0.24897 0.25001 0.25008 Eigenvalues --- 0.25607 0.25786 0.26023 0.26425 0.27438 Eigenvalues --- 0.29720 0.29863 0.30634 0.30965 0.32535 Eigenvalues --- 0.33769 0.34294 0.34803 0.34988 0.35047 Eigenvalues --- 0.35136 0.35329 0.35526 0.35894 0.35955 Eigenvalues --- 0.35992 0.36022 0.36034 0.36084 0.36179 Eigenvalues --- 0.36504 0.36575 0.36637 0.37341 0.38356 Eigenvalues --- 0.39233 0.41306 0.41933 0.42929 0.43212 Eigenvalues --- 0.43499 0.44250 0.46140 0.46472 0.47200 Eigenvalues --- 0.47266 0.47540 0.48007 0.48353 0.48635 Eigenvalues --- 0.48856 0.50051 0.51082 0.52332 0.52822 Eigenvalues --- 0.53079 0.53695 0.54955 0.56202 0.60955 Eigenvalues --- 0.64658 0.68365 1.29424 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 225 224 223 222 221 220 219 218 217 216 RFO step: Lambda=-4.58838156D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72891029D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006153 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27545 0.00000 0.00000 0.00000 0.00000 3.27545 R2 3.23734 0.00000 0.00000 0.00000 0.00000 3.23734 R3 2.56532 0.00000 0.00000 -0.00000 -0.00000 2.56532 R4 2.53478 0.00000 0.00000 0.00000 0.00000 2.53478 R5 2.65006 0.00000 0.00000 0.00000 0.00000 2.65006 R6 1.83392 -0.00000 0.00000 0.00000 0.00000 1.83392 R7 2.54774 0.00000 0.00000 0.00000 0.00000 2.54775 R8 2.54093 -0.00000 0.00000 -0.00000 -0.00000 2.54093 R9 2.72097 -0.00000 0.00000 0.00000 0.00000 2.72097 R10 2.49165 -0.00000 0.00000 -0.00000 -0.00000 2.49165 R11 2.56303 0.00000 0.00000 -0.00000 -0.00000 2.56303 R12 2.48691 0.00000 0.00000 0.00000 0.00000 2.48691 R13 2.45779 -0.00000 0.00000 0.00000 0.00000 2.45779 R14 2.60049 0.00000 0.00000 -0.00000 -0.00000 2.60049 R15 2.18994 -0.00000 0.00000 -0.00000 -0.00000 2.18994 R16 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R17 2.03596 -0.00000 0.00000 0.00000 0.00000 2.03596 R18 2.92436 -0.00000 0.00000 -0.00000 -0.00000 2.92436 R19 2.05397 -0.00000 0.00000 0.00000 0.00000 2.05397 R20 2.05527 -0.00000 0.00000 0.00000 0.00000 2.05527 R21 2.95011 0.00000 0.00000 0.00000 0.00000 2.95011 R22 2.86655 -0.00000 0.00000 -0.00000 -0.00000 2.86655 R23 2.88940 -0.00000 0.00000 -0.00000 -0.00000 2.88940 R24 2.83308 0.00000 0.00000 -0.00000 -0.00000 2.83308 R25 2.06002 0.00000 0.00000 -0.00000 -0.00000 2.06002 R26 2.05621 -0.00000 0.00000 -0.00000 -0.00000 2.05621 R27 2.05719 0.00000 0.00000 0.00000 0.00000 2.05719 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58350 -0.00000 0.00000 -0.00000 -0.00000 2.58350 R30 2.03345 0.00000 0.00000 0.00000 0.00000 2.03345 R31 2.77062 0.00000 0.00000 -0.00000 -0.00000 2.77062 R32 2.69818 -0.00000 0.00000 -0.00000 -0.00000 2.69818 R33 2.64210 0.00000 0.00000 -0.00000 -0.00000 2.64210 R34 2.64100 0.00000 0.00000 0.00000 0.00000 2.64100 R35 2.61008 -0.00000 0.00000 0.00000 0.00000 2.61008 R36 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 R37 2.64216 -0.00000 0.00000 -0.00000 -0.00000 2.64216 R38 2.04139 -0.00000 0.00000 -0.00000 -0.00000 2.04139 R39 2.63992 -0.00000 0.00000 -0.00000 -0.00000 2.63992 R40 2.61246 -0.00000 0.00000 -0.00000 -0.00000 2.61246 R41 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R42 2.04052 0.00000 0.00000 0.00000 0.00000 2.04052 R43 2.62831 -0.00000 0.00000 -0.00000 -0.00000 2.62831 R44 2.62607 0.00000 0.00000 0.00000 0.00000 2.62607 R45 2.61276 0.00000 0.00000 0.00000 0.00000 2.61276 R46 2.03734 0.00000 0.00000 -0.00000 -0.00000 2.03734 R47 2.61238 -0.00000 0.00000 -0.00000 -0.00000 2.61238 R48 2.62243 -0.00000 0.00000 0.00000 0.00000 2.62243 R49 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60803 -0.00000 0.00000 -0.00000 -0.00000 2.60803 R51 2.04075 0.00000 0.00000 0.00000 0.00000 2.04075 A1 1.56128 0.00000 0.00000 0.00000 0.00000 1.56128 A2 1.86094 -0.00000 0.00000 0.00000 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-0.00000 0.00000 -0.00000 -0.00000 -0.01415 D103 -0.00351 0.00000 0.00000 -0.00000 -0.00000 -0.00351 D104 3.13152 -0.00000 0.00000 -0.00000 -0.00000 3.13152 D105 0.03077 -0.00000 0.00000 -0.00000 -0.00000 0.03077 D106 -3.13430 -0.00000 0.00000 -0.00000 -0.00000 -3.13430 D107 -3.11499 -0.00000 0.00000 0.00000 0.00000 -3.11498 D108 0.00313 -0.00000 0.00000 0.00000 0.00000 0.00313 D109 -3.14026 -0.00000 0.00000 -0.00000 -0.00000 -3.14026 D110 -0.00066 -0.00000 0.00000 0.00000 0.00000 -0.00066 D111 0.00795 0.00000 0.00000 0.00000 0.00000 0.00795 D112 -3.13564 0.00000 0.00000 0.00000 0.00000 -3.13564 D113 -3.13826 0.00000 0.00000 0.00000 0.00000 -3.13826 D114 -0.00363 0.00000 0.00000 0.00000 0.00000 -0.00363 D115 0.00534 -0.00000 0.00000 -0.00000 -0.00000 0.00533 D116 3.13996 -0.00000 0.00000 -0.00000 -0.00000 3.13996 D117 -0.00564 0.00000 0.00000 0.00000 0.00000 -0.00564 D118 3.13151 0.00000 0.00000 -0.00000 -0.00000 3.13151 D119 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D120 -0.00302 0.00000 0.00000 -0.00000 -0.00000 -0.00302 D121 3.11986 -0.00000 0.00000 -0.00000 -0.00000 3.11986 D122 0.00151 -0.00000 0.00000 -0.00000 -0.00000 0.00151 D123 -0.01739 0.00000 0.00000 -0.00000 -0.00000 -0.01739 D124 -3.13574 0.00000 0.00000 0.00000 0.00000 -3.13574 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000387 0.000006 NO RMS Displacement 0.000062 0.000004 NO Predicted change in Energy=-3.317751D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901143 8.086294 6.690736 2 9 0 -1.728375 11.014373 3.034125 3 9 0 2.309244 9.219956 -0.088451 4 8 0 1.183029 8.321566 4.465793 5 7 0 1.082092 11.276540 4.991514 6 7 0 2.353290 11.065679 5.388075 7 7 0 2.189095 12.999848 4.228910 8 7 0 -0.473189 7.322532 6.508626 9 7 0 3.562749 4.012976 12.045123 10 6 0 2.973033 12.125803 4.907901 11 6 0 1.006451 12.426901 4.299481 12 6 0 0.044181 10.308589 5.234527 13 6 0 0.064051 9.132853 4.228538 14 6 0 -1.251563 8.307413 4.386441 15 6 0 -1.243521 7.077573 3.477987 16 6 0 -1.419505 7.883119 5.814508 17 6 0 -2.169783 7.365909 8.062216 18 6 0 -0.873566 7.026032 7.791394 19 6 0 2.812854 4.525958 11.325763 20 6 0 0.072007 6.389151 8.713279 21 6 0 -0.186710 6.321784 10.085618 22 6 0 0.705740 5.710514 10.944442 23 6 0 1.886735 5.156814 10.440904 24 6 0 2.159038 5.224966 9.072409 25 6 0 1.257262 5.835896 8.221088 26 6 0 0.181203 9.636757 2.802573 27 6 0 1.215636 9.197580 1.983114 28 6 0 1.303589 9.659266 0.682835 29 6 0 0.394444 10.553039 0.148338 30 6 0 -0.638785 11.002661 0.958323 31 6 0 -0.723227 10.538853 2.255418 32 1 0 4.028606 12.277136 5.059665 33 1 0 0.081365 12.794392 3.887263 34 1 0 1.035053 7.887702 5.321173 35 1 0 -2.084292 8.956763 4.115788 36 1 0 -2.728238 7.215791 8.969679 37 1 0 -1.085685 6.764911 10.490648 38 1 0 0.501080 5.664477 12.004134 39 1 0 3.072566 4.797601 8.685232 40 1 0 1.460693 5.884129 7.161724 41 1 0 1.945497 8.504578 2.369607 42 1 0 0.500685 10.889589 -0.871967 43 1 0 -1.373832 11.707982 0.599930 44 1 0 -0.910529 10.826670 5.195702 45 1 0 0.187950 9.910935 6.236566 46 1 0 -0.383968 6.452755 3.711927 47 1 0 -2.151501 6.493588 3.618070 48 1 0 -1.181163 7.376819 2.433268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829062 0.000000 3 F 8.625004 5.410432 0.000000 4 O 4.656842 4.216297 4.776673 0.000000 5 N 5.378772 3.434943 5.616181 3.003072 0.000000 6 N 6.179217 4.712081 5.779356 3.122542 1.348209 7 N 7.490936 4.551504 5.739479 4.791096 2.185591 8 N 2.551755 5.222772 7.406995 2.813236 4.511620 9 N 9.329699 12.578300 13.263013 9.037325 10.424318 10 C 7.348610 5.181655 5.817912 4.227504 2.074583 11 C 6.310963 3.328008 5.588892 4.112495 1.344604 12 C 3.966620 2.912362 5.886402 2.415820 1.439877 13 C 3.993755 2.859988 4.866710 1.402351 2.492777 14 C 2.842496 3.063290 5.791091 2.435926 3.824628 15 C 3.753263 3.991302 5.470961 2.900246 5.032948 16 C 1.733293 4.198891 7.108842 2.963858 4.295418 17 C 1.713126 6.227988 9.483277 5.008880 5.941122 18 C 2.539030 6.266512 8.776989 4.119176 5.452591 19 C 8.173691 11.466192 12.351984 8.007631 9.417462 20 C 3.976254 7.542338 9.512578 4.796847 6.225623 21 C 4.691147 8.609337 10.869262 6.120273 7.218681 22 C 6.062008 9.830002 11.688119 7.001306 8.158408 23 C 6.750511 10.111400 11.294023 6.798000 8.233732 24 C 6.282117 9.224429 9.995192 5.635818 7.378013 25 C 4.969768 7.914243 9.033657 4.504032 6.329411 26 C 5.198326 2.365994 3.613904 2.345141 2.879576 27 C 6.351734 3.615600 2.342618 2.632899 3.659288 28 C 7.499925 4.069113 1.341349 4.014318 4.607532 29 C 7.729727 3.612056 2.345131 4.923592 4.944964 30 C 6.817919 2.344418 3.600645 4.775942 4.393525 31 C 5.516376 1.357507 4.053282 3.665506 3.359998 32 H 8.261051 6.232192 6.229418 4.908821 3.112520 33 H 6.238670 2.677960 5.791920 4.642686 2.127134 34 H 4.172383 4.758486 5.715110 0.970468 3.405159 35 H 2.838189 2.351687 6.086711 3.346845 4.021723 36 H 2.445660 7.117567 10.556638 6.066773 6.843544 37 H 4.413759 8.606434 11.378493 6.623376 7.436029 38 H 6.758145 10.679556 12.733479 8.021955 9.000537 39 H 7.104837 9.676378 9.854815 5.813118 7.718950 40 H 4.908866 7.316190 8.025759 3.645029 5.825053 41 H 6.506692 4.498666 2.585754 2.238046 3.911987 42 H 8.753592 4.499093 2.583111 5.962552 5.904929 43 H 7.248946 2.555797 4.497688 5.740231 5.050121 44 H 3.702341 2.318733 6.393022 3.345339 2.052953 45 H 3.616363 3.891723 6.706950 2.579130 2.052930 46 H 4.228229 4.803666 5.417902 2.552695 5.201498 47 H 3.541179 4.577939 6.408559 3.896053 5.934569 48 H 4.646258 3.727233 4.683926 3.257777 5.184089 6 7 8 9 10 6 N 0.000000 7 N 2.260892 0.000000 8 N 4.822424 6.672089 0.000000 9 N 9.773418 11.989327 7.608860 0.000000 10 C 1.318526 1.356297 6.124555 10.821537 0.000000 11 C 2.202711 1.316015 5.755366 11.718522 2.080451 12 C 2.434902 3.585358 3.287482 9.919641 3.462243 13 C 3.212625 4.412421 2.960522 9.977626 4.228648 14 C 4.648255 5.820815 2.465670 10.013750 5.718325 15 C 5.700041 6.886223 3.136589 10.290180 6.731167 16 C 4.954243 6.458872 1.300605 8.866872 6.173872 17 C 6.426314 8.089210 2.300859 7.743877 7.684715 18 C 5.701516 7.599846 1.376120 6.844969 7.008460 19 C 8.845071 11.070736 6.467125 1.158867 9.948479 20 C 6.175043 8.263955 2.455389 5.378909 7.470344 21 C 7.143042 9.194673 3.725377 4.819616 8.395199 22 C 7.890844 10.021631 4.864662 3.500805 9.095953 23 C 7.788674 10.009669 5.071724 2.586678 8.964428 24 C 6.908400 9.160195 4.231003 3.503762 8.101066 25 C 6.047964 8.253969 2.852555 4.823023 7.313276 26 C 3.666688 4.168507 4.417997 11.335188 4.292094 27 C 4.046951 4.521998 5.181524 11.559977 4.496367 28 C 5.021867 4.951591 6.523581 12.887435 5.169336 29 C 5.617359 5.085146 7.186253 13.940734 5.637034 30 C 5.345951 4.762604 6.661579 13.763201 5.468624 31 C 4.422222 4.293342 5.338260 12.521780 4.818342 32 H 2.093362 2.143891 6.849361 10.830973 1.077111 33 H 3.225295 2.145101 6.092645 12.481344 3.138543 34 H 3.441186 5.353399 2.001064 8.161756 4.678468 35 H 5.075271 5.883975 3.315425 10.918080 6.020531 36 H 7.312418 8.950439 3.339673 7.700188 8.550482 37 H 7.507290 9.423799 4.067258 5.621164 8.739532 38 H 8.739331 10.821791 5.822281 3.478930 9.910389 39 H 7.118806 9.376363 4.866751 3.484936 8.245040 40 H 5.548966 7.730810 2.497086 5.636261 6.806275 41 H 3.979533 4.870708 4.937485 10.789142 4.540049 42 H 6.530795 5.772596 8.255028 14.950427 6.406841 43 H 6.101665 5.247176 7.413233 14.648392 6.134201 44 H 3.278208 3.907052 3.767495 10.646652 4.105195 45 H 2.596549 4.192451 2.685322 8.939492 3.798378 46 H 5.619708 7.053534 2.930187 9.537885 6.699499 47 H 6.658084 7.845082 3.443718 10.479566 7.723106 48 H 5.901773 6.797162 4.136752 11.234228 6.777463 11 12 13 14 15 11 C 0.000000 12 C 2.507492 0.000000 13 C 3.426938 1.547503 0.000000 14 C 4.698550 2.530397 1.561129 0.000000 15 C 5.861103 3.896546 2.548969 1.529006 0.000000 16 C 5.369034 2.891654 2.505609 1.499202 2.477742 17 C 7.061181 4.642933 4.775897 3.903957 4.685750 18 C 6.700545 4.260870 4.244027 3.657667 4.329550 19 C 10.726445 8.843502 8.896628 8.886680 9.195244 20 C 7.537190 5.240658 5.257459 4.914580 5.441767 21 C 8.495614 6.283392 6.501567 6.128397 6.734156 22 C 9.452818 7.360916 7.564888 7.319993 7.836863 23 C 9.557517 7.552626 7.597668 7.512105 7.872105 24 C 8.716488 6.711571 6.566859 6.564448 6.804934 25 C 7.673542 5.513265 5.313580 5.206449 5.503879 26 C 3.272105 2.526763 1.516911 2.515673 3.005901 27 C 3.979677 3.630198 2.524335 3.557450 3.574426 28 C 4.563795 4.767140 3.792832 4.698192 4.578840 29 C 4.595422 5.104092 4.332911 5.070867 5.084127 30 C 3.987305 4.385670 3.832032 4.403618 4.703267 31 C 3.276387 3.084968 2.547517 3.130451 3.707537 32 H 3.119893 4.447628 5.127864 6.640190 7.571822 33 H 1.077384 2.827670 3.677450 4.707320 5.882588 34 H 4.652848 2.617256 1.920181 2.505692 3.040648 35 H 4.650623 2.758516 2.158495 1.090114 2.155236 36 H 7.931855 5.585971 5.826699 4.937436 5.690534 37 H 8.646717 6.439026 6.792868 6.298267 7.021402 38 H 10.263890 8.222172 8.525287 8.251431 8.816783 39 H 9.039350 7.172829 6.907075 7.035373 7.137386 40 H 7.155881 5.029557 4.594387 4.575022 4.723028 41 H 4.471112 3.882941 2.718491 3.785194 3.665336 42 H 5.418765 6.151035 5.412202 6.114644 6.041177 43 H 4.457496 5.044655 4.676066 5.090824 5.453520 44 H 2.653067 1.086915 2.180419 2.667933 4.137288 45 H 3.279074 1.087603 2.157068 2.840149 4.205569 46 H 6.161891 4.167623 2.765959 2.155793 1.088097 47 H 6.755826 4.689156 3.499580 2.165697 1.088619 48 H 5.811345 4.236012 2.803070 2.164681 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.425410 0.000000 18 C 2.222774 1.367128 0.000000 19 C 7.717339 6.598691 5.686108 0.000000 20 C 3.586004 2.530526 1.466151 4.220047 0.000000 21 C 4.711680 3.019425 2.496237 3.709493 1.398137 22 C 5.962642 4.395018 3.763841 2.447143 2.416661 23 C 6.306148 5.195536 4.258303 1.427813 2.792236 24 C 5.521383 4.933844 3.752536 2.448201 2.416609 25 C 4.140994 3.756436 2.478202 3.711443 1.397559 26 C 3.835266 6.192554 5.728591 10.280594 6.745022 27 C 4.832324 7.195245 6.543432 10.566941 7.381754 28 C 6.074867 8.472252 7.887048 11.912205 8.757767 29 C 6.521071 8.908564 8.512575 12.927074 9.528911 30 C 5.824397 8.126205 7.909460 12.702177 9.051467 31 C 4.494980 6.773403 6.558166 11.442461 7.717279 32 H 7.039822 8.459048 7.685553 10.041055 7.979470 33 H 5.485206 7.208767 7.030512 11.452480 8.019828 34 H 2.503649 4.249301 3.238409 7.107532 3.831384 35 H 2.116673 4.255869 4.324773 9.777414 5.690272 36 H 3.480404 1.076056 2.205487 6.594697 2.930946 37 H 4.819555 2.726490 2.720138 4.572629 2.154179 38 H 6.849999 5.056392 4.635802 2.664716 3.396907 39 H 6.159560 5.870823 4.619178 2.667141 3.396641 40 H 3.755861 4.023296 2.673797 4.583905 2.142620 41 H 4.855595 7.116031 6.287208 9.838417 6.944579 42 H 7.578585 9.968317 9.584856 13.950862 10.597861 43 H 6.467108 8.670227 8.595817 13.570309 9.808509 44 H 3.050651 4.666850 4.602590 9.546737 5.747200 45 H 2.621848 3.920339 3.444847 7.860536 4.307031 46 H 2.745747 4.790406 4.148542 8.479547 5.022498 47 H 2.700177 4.528985 4.396959 9.376829 5.560221 48 H 3.427234 5.715115 5.378399 10.156576 6.479542 21 22 23 24 25 21 C 0.000000 22 C 1.381194 0.000000 23 C 2.404696 1.398172 0.000000 24 C 2.780672 2.419160 1.396987 0.000000 25 C 2.407824 2.781466 2.405197 1.382456 0.000000 26 C 8.010440 9.054311 9.017917 7.917486 6.705576 27 C 8.711334 9.629383 9.397466 8.181062 7.086252 28 C 10.088216 11.011386 10.762530 9.527842 8.452548 29 C 10.816228 11.836503 11.716787 10.542353 9.389632 30 C 10.267546 11.381438 11.422413 10.346399 9.112530 31 C 8.909745 10.042606 10.138068 9.111324 7.850436 32 H 8.859758 9.422980 9.178471 8.326494 7.691847 33 H 8.965830 10.018729 10.224586 9.407373 8.281632 34 H 5.161855 6.039019 5.864705 4.735535 3.559325 35 H 6.795793 8.059338 8.379485 7.516666 6.144859 36 H 2.916149 4.237658 5.263256 5.278200 4.283539 37 H 1.081002 2.127648 3.379902 3.861484 3.391662 38 H 2.141451 1.080256 2.149756 3.396617 3.861688 39 H 3.860971 3.396955 2.148863 1.080315 2.142152 40 H 3.384470 3.861224 3.385783 2.138434 1.079798 41 H 8.297453 9.103383 8.738239 7.465187 6.468026 42 H 11.891427 12.903193 12.758014 11.564114 10.430526 43 H 10.972632 12.136851 12.263518 11.238041 9.974271 44 H 6.687988 7.863547 8.214870 7.471960 6.225761 45 H 5.276133 6.330540 6.569931 5.821126 4.657005 46 H 6.378088 7.351711 7.219051 6.058805 4.838045 47 H 6.761590 7.902705 8.040235 7.066822 5.765414 48 H 7.788485 8.875644 8.857915 7.737287 6.466778 26 27 28 29 30 26 C 0.000000 27 C 1.390842 0.000000 28 C 2.398655 1.382612 0.000000 29 C 2.816027 2.424465 1.382412 0.000000 30 C 2.437074 2.783414 2.377692 1.387731 0.000000 31 C 1.389658 2.373258 2.711950 2.385199 1.380110 32 H 5.183491 5.182821 5.782353 6.348290 6.342700 33 H 3.340236 4.224857 4.646634 4.370497 3.508220 34 H 3.183017 3.590407 4.972396 5.854282 5.615973 35 H 2.705437 3.936473 4.874055 4.942963 4.030480 36 H 7.235960 8.264001 9.534043 9.935010 9.104286 37 H 8.304155 9.142871 10.501386 11.113238 10.441430 38 H 10.027465 10.649612 12.032214 12.824559 12.320935 39 H 8.147582 8.229604 9.529083 10.638419 10.582155 40 H 5.892496 6.152805 7.500156 8.492537 8.312001 41 H 2.140567 1.078112 2.142557 3.396468 3.861432 42 H 3.895370 3.394929 2.139103 1.079619 2.158967 43 H 3.399962 3.862728 3.372343 2.159775 1.079916 44 H 2.887011 4.182730 5.160534 5.220508 4.249729 45 H 3.444928 4.433607 5.670266 6.125476 5.453000 46 H 3.359198 3.616848 4.722813 5.487934 5.324369 47 H 3.998256 4.617604 5.529446 5.916081 5.449248 48 H 2.664535 3.043428 3.800996 4.218034 3.951754 31 32 33 34 35 31 C 0.000000 32 H 5.784925 0.000000 33 H 2.897887 4.150035 0.000000 34 H 4.418031 5.319481 5.200117 0.000000 35 H 2.795797 7.020207 4.412447 3.510863 0.000000 36 H 7.755263 9.303782 8.052677 5.284451 5.196721 37 H 9.066037 9.275569 9.017834 5.699269 6.814710 38 H 10.967950 10.217453 10.811819 7.063273 8.930247 39 H 9.418732 8.366731 9.793694 5.001708 8.048083 40 H 7.106883 7.203011 7.770223 2.753744 5.593365 41 H 3.357589 5.080153 4.917395 3.149791 4.415068 42 H 3.376613 7.039587 5.143382 6.903032 5.941012 43 H 2.128565 7.028479 3.755588 6.533559 4.520532 44 H 2.960269 5.149506 2.562771 3.526834 2.457740 45 H 4.132077 4.662043 3.720874 2.376762 3.251343 46 H 4.351173 7.430385 6.361103 2.581156 3.053565 47 H 4.501217 8.586114 6.690164 3.872756 2.513856 48 H 3.199967 7.619236 5.749624 3.675950 2.478455 36 37 38 39 40 36 H 0.000000 37 H 2.283553 0.000000 38 H 4.694996 2.453451 0.000000 39 H 6.291094 4.941749 4.287088 0.000000 40 H 4.752806 4.282704 4.941461 2.469768 0.000000 41 H 8.189367 8.841143 10.147740 7.409392 5.483263 42 H 10.990029 12.191742 13.895891 11.621831 9.514013 43 H 9.595149 11.060889 13.042052 11.528049 9.220029 44 H 5.530408 6.675703 8.660001 8.024433 5.823799 45 H 4.820566 5.442134 7.169051 6.361066 4.323304 46 H 5.807045 6.822089 8.376478 6.278608 3.953126 47 H 5.430830 6.960022 8.834573 7.472842 5.096750 48 H 6.718931 8.081145 9.867296 7.989595 5.618346 41 42 43 44 45 41 H 0.000000 42 H 4.275929 0.000000 43 H 4.940800 2.519934 0.000000 44 H 4.640669 6.229935 4.702391 0.000000 45 H 4.474392 7.182396 6.118840 1.768792 0.000000 46 H 3.382042 6.440512 6.187226 4.648654 4.319711 47 H 4.731611 6.820510 6.074854 4.775409 4.899777 48 H 3.324439 5.108106 4.707146 4.427838 4.770879 46 47 48 46 H 0.000000 47 H 1.770494 0.000000 48 H 1.767592 1.767883 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393427 0.0703518 0.0656439 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.7057370828 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.6659145279 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65150.chk" B after Tr= 0.000031 0.000021 -0.000028 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= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2928 930. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 3.01D-15 for 1367 31. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54787844 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 -0.000000179 0.000000492 -0.000000589 2 9 0.000000993 0.000001052 0.000000235 3 9 0.000000954 0.000000782 0.000000497 4 8 0.000000064 0.000000087 0.000000042 5 7 0.000000840 -0.000000287 0.000000769 6 7 0.000000479 -0.000000421 0.000000901 7 7 0.000001276 -0.000000176 0.000001441 8 7 -0.000000298 -0.000000041 -0.000000516 9 7 -0.000002102 -0.000002358 -0.000000519 10 6 0.000000979 -0.000000485 0.000001066 11 6 0.000001317 0.000000218 0.000000889 12 6 0.000000500 0.000000302 0.000000385 13 6 0.000000368 0.000000032 0.000000081 14 6 0.000000044 0.000000694 -0.000000221 15 6 -0.000000105 0.000000803 -0.000000642 16 6 -0.000000382 0.000000453 -0.000000459 17 6 -0.000000810 0.000000045 -0.000000685 18 6 -0.000000771 -0.000000217 -0.000000363 19 6 -0.000001870 -0.000001779 -0.000000515 20 6 -0.000000974 -0.000000689 -0.000000509 21 6 -0.000001322 -0.000000905 -0.000000518 22 6 -0.000001636 -0.000001306 -0.000000537 23 6 -0.000001455 -0.000001654 -0.000000517 24 6 -0.000001271 -0.000001291 -0.000000455 25 6 -0.000001070 -0.000000785 -0.000000540 26 6 0.000000586 0.000000736 0.000000227 27 6 0.000000665 0.000000600 0.000000278 28 6 0.000001183 0.000000752 0.000000342 29 6 0.000001220 0.000001216 0.000000495 30 6 0.000001266 0.000001286 0.000000413 31 6 0.000001031 0.000000950 0.000000321 32 1 0.000000943 -0.000000841 0.000001393 33 1 0.000001244 0.000000371 0.000000932 34 1 -0.000000131 -0.000000165 0.000000014 35 1 0.000000361 0.000000891 -0.000000264 36 1 -0.000000850 -0.000000005 -0.000000812 37 1 -0.000001173 -0.000000834 -0.000000620 38 1 -0.000001721 -0.000001521 -0.000000588 39 1 -0.000001389 -0.000001396 -0.000000461 40 1 -0.000000897 -0.000000657 -0.000000425 41 1 0.000000468 0.000000274 0.000000233 42 1 0.000001543 0.000001392 0.000000534 43 1 0.000001537 0.000001509 0.000000449 44 1 0.000000594 0.000000367 0.000000348 45 1 0.000000212 -0.000000159 0.000000330 46 1 -0.000000215 0.000000565 -0.000000558 47 1 -0.000000185 0.000001037 -0.000000832 48 1 0.000000138 0.000001066 -0.000000468 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002358 RMS 0.000000862 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 0.000000046 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= 2.00D-11 DEPred=-3.32D-11 R=-6.03D-01 Trust test=-6.03D-01 RLast= 1.78D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00173 0.00196 0.00310 0.00371 0.00691 Eigenvalues --- 0.00860 0.01142 0.01376 0.01700 0.01776 Eigenvalues --- 0.01839 0.01878 0.01945 0.02113 0.02127 Eigenvalues --- 0.02183 0.02194 0.02222 0.02231 0.02237 Eigenvalues --- 0.02247 0.02257 0.02267 0.02281 0.02296 Eigenvalues --- 0.02310 0.02319 0.02320 0.02335 0.02404 Eigenvalues --- 0.02503 0.02589 0.02658 0.03770 0.04565 Eigenvalues --- 0.04861 0.05001 0.05392 0.05463 0.05590 Eigenvalues --- 0.05706 0.06019 0.06601 0.06758 0.07133 Eigenvalues --- 0.07617 0.08081 0.08322 0.09526 0.12798 Eigenvalues --- 0.15292 0.15551 0.15887 0.15922 0.15996 Eigenvalues --- 0.16001 0.16001 0.16003 0.16006 0.16021 Eigenvalues --- 0.16031 0.16130 0.16233 0.16700 0.17182 Eigenvalues --- 0.19021 0.19625 0.20968 0.22059 0.22245 Eigenvalues --- 0.22712 0.23006 0.23139 0.23777 0.24111 Eigenvalues --- 0.24488 0.24647 0.24897 0.25001 0.25008 Eigenvalues --- 0.25607 0.25786 0.26023 0.26425 0.27438 Eigenvalues --- 0.29720 0.29863 0.30634 0.30965 0.32535 Eigenvalues --- 0.33769 0.34294 0.34803 0.34988 0.35047 Eigenvalues --- 0.35136 0.35329 0.35526 0.35894 0.35955 Eigenvalues --- 0.35992 0.36022 0.36034 0.36084 0.36179 Eigenvalues --- 0.36504 0.36575 0.36637 0.37341 0.38356 Eigenvalues --- 0.39233 0.41306 0.41933 0.42929 0.43212 Eigenvalues --- 0.43499 0.44250 0.46140 0.46472 0.47200 Eigenvalues --- 0.47266 0.47540 0.48007 0.48353 0.48635 Eigenvalues --- 0.48856 0.50051 0.51082 0.52332 0.52822 Eigenvalues --- 0.53079 0.53695 0.54955 0.56202 0.60955 Eigenvalues --- 0.64658 0.68365 1.29424 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 226 225 224 223 222 221 220 219 218 217 RFO step: Lambda=-3.99250815D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.51092 0.48908 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002969 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27545 -0.00000 -0.00000 -0.00000 -0.00000 3.27545 R2 3.23734 -0.00000 -0.00000 -0.00000 -0.00000 3.23734 R3 2.56532 -0.00000 0.00000 0.00000 0.00000 2.56532 R4 2.53478 -0.00000 -0.00000 -0.00000 -0.00000 2.53478 R5 2.65006 -0.00000 -0.00000 -0.00000 -0.00000 2.65006 R6 1.83392 0.00000 -0.00000 0.00000 0.00000 1.83392 R7 2.54775 -0.00000 -0.00000 -0.00000 -0.00000 2.54775 R8 2.54093 0.00000 0.00000 0.00000 0.00000 2.54093 R9 2.72097 -0.00000 -0.00000 -0.00000 -0.00000 2.72097 R10 2.49165 0.00000 0.00000 0.00000 0.00000 2.49165 R11 2.56303 -0.00000 0.00000 -0.00000 -0.00000 2.56303 R12 2.48691 -0.00000 -0.00000 -0.00000 -0.00000 2.48691 R13 2.45779 0.00000 -0.00000 0.00000 -0.00000 2.45779 R14 2.60049 0.00000 0.00000 0.00000 0.00000 2.60049 R15 2.18994 0.00000 0.00000 -0.00000 0.00000 2.18994 R16 2.03545 -0.00000 -0.00000 -0.00000 -0.00000 2.03545 R17 2.03596 0.00000 -0.00000 0.00000 0.00000 2.03596 R18 2.92436 0.00000 0.00000 0.00000 0.00000 2.92436 R19 2.05397 0.00000 -0.00000 -0.00000 -0.00000 2.05397 R20 2.05527 0.00000 -0.00000 0.00000 0.00000 2.05527 R21 2.95011 -0.00000 -0.00000 -0.00000 -0.00000 2.95011 R22 2.86655 0.00000 0.00000 0.00000 0.00000 2.86655 R23 2.88940 0.00000 0.00000 0.00000 0.00000 2.88940 R24 2.83308 -0.00000 0.00000 -0.00000 0.00000 2.83308 R25 2.06002 -0.00000 0.00000 -0.00000 -0.00000 2.06002 R26 2.05621 0.00000 0.00000 0.00000 0.00000 2.05621 R27 2.05719 -0.00000 -0.00000 -0.00000 -0.00000 2.05719 R28 2.05700 -0.00000 -0.00000 -0.00000 -0.00000 2.05700 R29 2.58350 0.00000 0.00000 0.00000 0.00000 2.58350 R30 2.03345 -0.00000 -0.00000 -0.00000 -0.00000 2.03345 R31 2.77062 0.00000 0.00000 0.00000 0.00000 2.77062 R32 2.69818 -0.00000 0.00000 -0.00000 -0.00000 2.69818 R33 2.64210 0.00000 0.00000 0.00000 0.00000 2.64210 R34 2.64100 0.00000 -0.00000 0.00000 0.00000 2.64100 R35 2.61008 0.00000 -0.00000 -0.00000 -0.00000 2.61008 R36 2.04280 -0.00000 -0.00000 0.00000 -0.00000 2.04280 R37 2.64216 0.00000 0.00000 -0.00000 0.00000 2.64216 R38 2.04139 0.00000 0.00000 -0.00000 0.00000 2.04139 R39 2.63992 0.00000 0.00000 -0.00000 -0.00000 2.63992 R40 2.61246 0.00000 0.00000 0.00000 0.00000 2.61246 R41 2.04150 0.00000 0.00000 -0.00000 0.00000 2.04150 R42 2.04052 0.00000 -0.00000 0.00000 -0.00000 2.04052 R43 2.62831 0.00000 0.00000 0.00000 0.00000 2.62831 R44 2.62607 -0.00000 -0.00000 -0.00000 -0.00000 2.62607 R45 2.61276 0.00000 -0.00000 0.00000 -0.00000 2.61276 R46 2.03734 0.00000 0.00000 0.00000 0.00000 2.03734 R47 2.61238 0.00000 0.00000 0.00000 0.00000 2.61238 R48 2.62243 0.00000 -0.00000 -0.00000 -0.00000 2.62243 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60803 0.00000 0.00000 -0.00000 0.00000 2.60803 R51 2.04075 -0.00000 -0.00000 -0.00000 -0.00000 2.04075 A1 1.56128 0.00000 -0.00000 0.00000 0.00000 1.56128 A2 1.86094 0.00000 -0.00000 0.00000 -0.00000 1.86094 A3 1.91584 -0.00000 -0.00000 -0.00000 -0.00000 1.91584 A4 2.12337 0.00000 0.00000 0.00000 0.00000 2.12337 A5 2.24138 0.00000 0.00000 -0.00000 -0.00000 2.24138 A6 1.78269 0.00000 0.00000 0.00000 0.00000 1.78269 A7 1.78443 -0.00000 -0.00000 -0.00000 -0.00000 1.78443 A8 1.95915 -0.00000 0.00000 -0.00000 0.00000 1.95915 A9 2.01394 0.00000 -0.00000 0.00000 -0.00000 2.01394 A10 2.12032 -0.00000 0.00000 -0.00000 -0.00000 2.12032 A11 2.14890 -0.00000 -0.00000 0.00000 0.00000 2.14890 A12 1.92785 0.00000 0.00000 0.00000 0.00000 1.92785 A13 2.13772 -0.00000 -0.00000 -0.00000 -0.00000 2.13772 A14 2.21756 0.00000 0.00000 0.00000 0.00000 2.21756 A15 1.97336 -0.00000 -0.00000 0.00000 -0.00000 1.97336 A16 1.88252 0.00000 0.00000 -0.00000 0.00000 1.88252 A17 1.88178 0.00000 0.00000 0.00000 0.00000 1.88178 A18 1.92858 0.00000 0.00000 -0.00000 0.00000 1.92858 A19 1.89594 0.00000 0.00000 -0.00000 0.00000 1.89594 A20 1.90001 -0.00000 -0.00000 -0.00000 -0.00000 1.90001 A21 1.91750 -0.00000 0.00000 0.00000 0.00000 1.91750 A22 1.92777 -0.00000 0.00000 0.00000 0.00000 1.92777 A23 1.86460 0.00000 -0.00000 -0.00000 -0.00000 1.86460 A24 1.90196 0.00000 0.00000 -0.00000 0.00000 1.90196 A25 1.93875 -0.00000 -0.00000 -0.00000 -0.00000 1.93874 A26 1.91326 -0.00000 -0.00000 0.00000 -0.00000 1.91326 A27 1.93988 -0.00000 0.00000 -0.00000 0.00000 1.93988 A28 1.91813 0.00000 0.00000 -0.00000 0.00000 1.91813 A29 1.87935 0.00000 -0.00000 0.00000 -0.00000 1.87935 A30 1.91655 0.00000 -0.00000 0.00000 -0.00000 1.91655 A31 1.91307 -0.00000 -0.00000 0.00000 -0.00000 1.91307 A32 1.89601 -0.00000 -0.00000 0.00000 -0.00000 1.89601 A33 1.91589 -0.00000 -0.00000 -0.00000 -0.00000 1.91589 A34 1.92905 0.00000 0.00000 -0.00000 0.00000 1.92905 A35 1.92775 -0.00000 -0.00000 -0.00000 -0.00000 1.92775 A36 1.89987 0.00000 0.00000 0.00000 0.00000 1.89987 A37 1.89542 0.00000 0.00000 0.00000 0.00000 1.89542 A38 1.89522 -0.00000 -0.00000 0.00000 -0.00000 1.89522 A39 1.98525 0.00000 -0.00000 -0.00000 -0.00000 1.98525 A40 2.14614 -0.00000 -0.00000 0.00000 -0.00000 2.14614 A41 2.15178 0.00000 0.00000 -0.00000 0.00000 2.15178 A42 1.92914 0.00000 0.00000 -0.00000 0.00000 1.92914 A43 2.10859 -0.00000 -0.00000 0.00000 -0.00000 2.10859 A44 2.24521 0.00000 0.00000 0.00000 0.00000 2.24521 A45 1.98991 -0.00000 -0.00000 -0.00000 -0.00000 1.98990 A46 2.08527 -0.00000 0.00000 -0.00000 -0.00000 2.08527 A47 2.20796 0.00000 0.00000 0.00000 0.00000 2.20796 A48 2.11620 0.00000 0.00000 0.00000 0.00000 2.11620 A49 2.09149 -0.00000 0.00000 -0.00000 0.00000 2.09149 A50 2.07549 -0.00000 -0.00000 -0.00000 -0.00000 2.07549 A51 2.10840 0.00000 0.00000 -0.00000 0.00000 2.10841 A52 2.09659 0.00000 0.00000 -0.00000 0.00000 2.09659 A53 2.07806 -0.00000 -0.00000 0.00000 -0.00000 2.07806 A54 2.09106 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00534 D116 3.13996 0.00000 0.00000 -0.00000 0.00000 3.13996 D117 -0.00564 -0.00000 -0.00000 -0.00000 -0.00000 -0.00564 D118 3.13151 -0.00000 0.00000 -0.00000 0.00000 3.13151 D119 -3.14016 -0.00000 -0.00000 0.00000 -0.00000 -3.14016 D120 -0.00302 -0.00000 0.00000 0.00000 0.00000 -0.00302 D121 3.11986 0.00000 0.00000 0.00000 0.00000 3.11986 D122 0.00151 0.00000 0.00000 -0.00000 0.00000 0.00151 D123 -0.01739 -0.00000 0.00000 0.00000 0.00000 -0.01739 D124 -3.13574 -0.00000 -0.00000 -0.00000 -0.00000 -3.13574 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000187 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-2.285264D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901152 8.086281 6.690734 2 9 0 -1.728367 11.014384 3.034130 3 9 0 2.309230 9.219940 -0.088457 4 8 0 1.183023 8.321558 4.465790 5 7 0 1.082106 11.276532 4.991511 6 7 0 2.353304 11.065662 5.388067 7 7 0 2.189117 12.999835 4.228907 8 7 0 -0.473192 7.322540 6.508630 9 7 0 3.562761 4.013001 12.045127 10 6 0 2.973052 12.125784 4.907894 11 6 0 1.006470 12.426895 4.299481 12 6 0 0.044190 10.308588 5.234527 13 6 0 0.064049 9.132851 4.228538 14 6 0 -1.251569 8.307419 4.386444 15 6 0 -1.243539 7.077582 3.477987 16 6 0 -1.419510 7.883123 5.814511 17 6 0 -2.169792 7.365895 8.062213 18 6 0 -0.873571 7.026030 7.791395 19 6 0 2.812864 4.525979 11.325767 20 6 0 0.072004 6.389152 8.713281 21 6 0 -0.186737 6.321739 10.085613 22 6 0 0.705717 5.710476 10.944437 23 6 0 1.886741 5.156828 10.440907 24 6 0 2.159066 5.225025 9.072419 25 6 0 1.257286 5.835949 8.221097 26 6 0 0.181200 9.636755 2.802573 27 6 0 1.215628 9.197571 1.983110 28 6 0 1.303580 9.659257 0.682831 29 6 0 0.394439 10.553036 0.148337 30 6 0 -0.638784 11.002665 0.958325 31 6 0 -0.723225 10.538857 2.255421 32 1 0 4.028626 12.277110 5.059655 33 1 0 0.081385 12.794392 3.887267 34 1 0 1.035048 7.887698 5.321171 35 1 0 -2.084295 8.956776 4.115796 36 1 0 -2.728250 7.215772 8.969673 37 1 0 -1.085735 6.764823 10.490638 38 1 0 0.501038 5.664403 12.004124 39 1 0 3.072615 4.797700 8.685247 40 1 0 1.460736 5.884216 7.161738 41 1 0 1.945485 8.504564 2.369601 42 1 0 0.500680 10.889586 -0.871969 43 1 0 -1.373827 11.707991 0.599935 44 1 0 -0.910517 10.826674 5.195704 45 1 0 0.187959 9.910933 6.236566 46 1 0 -0.383986 6.452761 3.711918 47 1 0 -2.151520 6.493599 3.618077 48 1 0 -1.181190 7.376831 2.433268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829074 0.000000 3 F 8.625004 5.410432 0.000000 4 O 4.656846 4.216297 4.776672 0.000000 5 N 5.378792 3.434942 5.616181 3.003072 0.000000 6 N 6.179236 4.712079 5.779356 3.122541 1.348209 7 N 7.490957 4.551504 5.739484 4.791097 2.185591 8 N 2.551755 5.222770 7.406994 2.813233 4.511614 9 N 9.329701 12.578293 13.263009 9.037321 10.424300 10 C 7.348630 5.181654 5.817914 4.227505 2.074583 11 C 6.310985 3.328008 5.588895 4.112496 1.344604 12 C 3.966639 2.912362 5.886402 2.415820 1.439876 13 C 3.993762 2.859988 4.866710 1.402351 2.492777 14 C 2.842495 3.063290 5.791091 2.435926 3.824628 15 C 3.753252 3.991300 5.470959 2.900247 5.032948 16 C 1.733293 4.198894 7.108841 2.963858 4.295421 17 C 1.713126 6.227997 9.483277 5.008884 5.941139 18 C 2.539030 6.266515 8.776989 4.119177 5.452595 19 C 8.173693 11.466186 12.351981 8.007626 9.417445 20 C 3.976255 7.542338 9.512578 4.796846 6.225621 21 C 4.691148 8.609353 10.869275 6.120289 7.218712 22 C 6.062009 9.830014 11.688129 7.001317 8.158430 23 C 6.750513 10.111396 11.294020 6.797997 8.233720 24 C 6.282120 9.224411 9.995177 5.635798 7.377967 25 C 4.969771 7.914224 9.033642 4.504010 6.329365 26 C 5.198332 2.365994 3.613904 2.345141 2.879575 27 C 6.351737 3.615600 2.342618 2.632899 3.659288 28 C 7.499928 4.069113 1.341349 4.014318 4.607532 29 C 7.729732 3.612056 2.345132 4.923592 4.944964 30 C 6.817925 2.344418 3.600646 4.775942 4.393524 31 C 5.516384 1.357507 4.053282 3.665506 3.359997 32 H 8.261071 6.232191 6.229420 4.908822 3.112520 33 H 6.238690 2.677961 5.791924 4.642687 2.127133 34 H 4.172386 4.758486 5.715111 0.970468 3.405156 35 H 2.838190 2.351688 6.086712 3.346844 4.021722 36 H 2.445659 7.117576 10.556639 6.066777 6.843564 37 H 4.413759 8.606466 11.378517 6.623405 7.436092 38 H 6.758144 10.679576 12.733497 8.021974 9.000577 39 H 7.104840 9.676348 9.854788 5.813084 7.718878 40 H 4.908870 7.316157 8.025730 3.644983 5.824974 41 H 6.506692 4.498666 2.585754 2.238046 3.911988 42 H 8.753596 4.499093 2.583111 5.962552 5.904929 43 H 7.248954 2.555797 4.497688 5.740231 5.050120 44 H 3.702364 2.318732 6.393022 3.345339 2.052953 45 H 3.616383 3.891722 6.706950 2.579131 2.052930 46 H 4.228222 4.803661 5.417891 2.552693 5.201496 47 H 3.541159 4.577942 6.408559 3.896053 5.934569 48 H 4.646246 3.727229 4.683929 3.257784 5.184090 6 7 8 9 10 6 N 0.000000 7 N 2.260892 0.000000 8 N 4.822417 6.672084 0.000000 9 N 9.773395 11.989302 7.608861 0.000000 10 C 1.318526 1.356297 6.124549 10.821511 0.000000 11 C 2.202711 1.316014 5.755361 11.718501 2.080451 12 C 2.434902 3.585358 3.287477 9.919629 3.462243 13 C 3.212625 4.412423 2.960519 9.977621 4.228649 14 C 4.648254 5.820816 2.465671 10.013752 5.718325 15 C 5.700042 6.886224 3.136597 10.290193 6.731168 16 C 4.954245 6.458875 1.300605 8.866873 6.173874 17 C 6.426331 8.089227 2.300858 7.743879 7.684732 18 C 5.701521 7.599850 1.376120 6.844970 7.008465 19 C 8.845051 11.070714 6.467126 1.158867 9.948456 20 C 6.175040 8.263952 2.455389 5.378910 7.470341 21 C 7.143077 9.194707 3.725381 4.819616 8.395235 22 C 7.890869 10.021655 4.864664 3.500805 9.095979 23 C 7.788659 10.009652 5.071725 2.586678 8.964411 24 C 6.908345 9.160141 4.231001 3.503762 8.101008 25 C 6.047911 8.253918 2.852552 4.823023 7.313221 26 C 3.666687 4.168509 4.417995 11.335183 4.292095 27 C 4.046950 4.522002 5.181523 11.559973 4.496369 28 C 5.021866 4.951595 6.523580 12.887430 5.169337 29 C 5.617358 5.085149 7.186252 13.940729 5.637035 30 C 5.345949 4.762606 6.661578 13.763195 5.468624 31 C 4.422221 4.293343 5.338258 12.521774 4.818342 32 H 2.093362 2.143891 6.849355 10.830944 1.077111 33 H 3.225294 2.145101 6.092640 12.481325 3.138543 34 H 3.441182 5.353397 2.001062 8.161752 4.678465 35 H 5.075270 5.883975 3.315424 10.918079 6.020531 36 H 7.312438 8.950460 3.339673 7.700193 8.550503 37 H 7.507359 9.423869 4.067265 5.621163 8.739605 38 H 8.739377 10.821838 5.822285 3.478930 9.910438 39 H 7.118719 9.376276 4.866747 3.484937 8.244945 40 H 5.548872 7.730723 2.497079 5.636261 6.806180 41 H 3.979533 4.870713 4.937484 10.789139 4.540051 42 H 6.530794 5.772600 8.255028 14.950422 6.406842 43 H 6.101664 5.247177 7.413232 14.648385 6.134201 44 H 3.278208 3.907051 3.767491 10.646640 4.105195 45 H 2.596550 4.192450 2.685315 8.939478 3.798378 46 H 5.619706 7.053532 2.930200 9.537904 6.699496 47 H 6.658083 7.845084 3.443723 10.479577 7.723106 48 H 5.901777 6.797166 4.136760 11.234244 6.777467 11 12 13 14 15 11 C 0.000000 12 C 2.507493 0.000000 13 C 3.426940 1.547503 0.000000 14 C 4.698551 2.530397 1.561129 0.000000 15 C 5.861104 3.896547 2.548969 1.529006 0.000000 16 C 5.369037 2.891657 2.505609 1.499202 2.477742 17 C 7.061197 4.642948 4.775902 3.903956 4.685744 18 C 6.700549 4.260874 4.244029 3.657668 4.329553 19 C 10.726426 8.843490 8.896623 8.886681 9.195256 20 C 7.537187 5.240656 5.257458 4.914582 5.441773 21 C 8.495646 6.283417 6.501583 6.128403 6.734156 22 C 9.452840 7.360933 7.564899 7.319997 7.836865 23 C 9.557503 7.552617 7.597664 7.512106 7.872116 24 C 8.716442 6.711538 6.566840 6.564446 6.804952 25 C 7.673497 5.513230 5.313559 5.206447 5.503897 26 C 3.272107 2.526763 1.516911 2.515673 3.005899 27 C 3.979680 3.630198 2.524335 3.557449 3.574424 28 C 4.563797 4.767140 3.792832 4.698191 4.578838 29 C 4.595424 5.104092 4.332911 5.070867 5.084124 30 C 3.987306 4.385669 3.832032 4.403618 4.703264 31 C 3.276388 3.084967 2.547517 3.130451 3.707535 32 H 3.119893 4.447628 5.127865 6.640190 7.571822 33 H 1.077384 2.827669 3.677451 4.707320 5.882588 34 H 4.652846 2.617254 1.920180 2.505693 3.040653 35 H 4.650623 2.758514 2.158494 1.090113 2.155236 36 H 7.931874 5.585987 5.826705 4.937435 5.690526 37 H 8.646781 6.439077 6.792898 6.298277 7.021396 38 H 10.263932 8.222203 8.525306 8.251437 8.816782 39 H 9.039276 7.172776 6.907044 7.035368 7.137409 40 H 7.155804 5.029495 4.594348 4.575016 4.723055 41 H 4.471115 3.882941 2.718491 3.785193 3.665334 42 H 5.418767 6.151035 5.412202 6.114643 6.041174 43 H 4.457497 5.044655 4.676066 5.090824 5.453517 44 H 2.653066 1.086915 2.180419 2.667933 4.137288 45 H 3.279073 1.087603 2.157068 2.840149 4.205570 46 H 6.161889 4.167622 2.765956 2.155793 1.088097 47 H 6.755828 4.689157 3.499580 2.165697 1.088619 48 H 5.811347 4.236013 2.803073 2.164681 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.425410 0.000000 18 C 2.222775 1.367128 0.000000 19 C 7.717340 6.598694 5.686109 0.000000 20 C 3.586005 2.530527 1.466151 4.220048 0.000000 21 C 4.711684 3.019423 2.496238 3.709493 1.398137 22 C 5.962644 4.395018 3.763842 2.447143 2.416661 23 C 6.306149 5.195539 4.258304 1.427813 2.792237 24 C 5.521382 4.933848 3.752537 2.448201 2.416609 25 C 4.140992 3.756440 2.478203 3.711443 1.397559 26 C 3.835266 6.192558 5.728593 10.280589 6.745022 27 C 4.832324 7.195248 6.543433 10.566937 7.381754 28 C 6.074867 8.472254 7.887050 11.912202 8.757767 29 C 6.521071 8.908567 8.512576 12.927069 9.528911 30 C 5.824398 8.126210 7.909462 12.702172 9.051467 31 C 4.494982 6.773410 6.558168 11.442456 7.717279 32 H 7.039824 8.459065 7.685557 10.041029 7.979467 33 H 5.485209 7.208783 7.030516 11.452463 8.019825 34 H 2.503649 4.249304 3.238410 7.107528 3.831384 35 H 2.116673 4.255869 4.324773 9.777413 5.690272 36 H 3.480403 1.076056 2.205488 6.594702 2.930948 37 H 4.819561 2.726485 2.720139 4.572628 2.154179 38 H 6.850003 5.056390 4.635803 2.664716 3.396908 39 H 6.159557 5.870828 4.619178 2.667142 3.396641 40 H 3.755857 4.023302 2.673798 4.583905 2.142620 41 H 4.855593 7.116032 6.287209 9.838414 6.944579 42 H 7.578585 9.968320 9.584858 13.950858 10.597862 43 H 6.467110 8.670234 8.595820 13.570304 9.808510 44 H 3.050655 4.666866 4.602594 9.546727 5.747199 45 H 2.621851 3.920356 3.444852 7.860523 4.307030 46 H 2.745750 4.790405 4.148550 8.479566 5.022510 47 H 2.700173 4.528971 4.396955 9.376839 5.560222 48 H 3.427233 5.715109 5.378402 10.156591 6.479550 21 22 23 24 25 21 C 0.000000 22 C 1.381194 0.000000 23 C 2.404696 1.398172 0.000000 24 C 2.780672 2.419160 1.396986 0.000000 25 C 2.407824 2.781465 2.405197 1.382456 0.000000 26 C 8.010455 9.054322 9.017914 7.917468 6.705557 27 C 8.711348 9.629393 9.397464 8.181045 7.086235 28 C 10.088230 11.011397 10.762527 9.527826 8.452531 29 C 10.816242 11.836514 11.716784 10.542336 9.389615 30 C 10.267560 11.381449 11.422410 10.346382 9.112513 31 C 8.909760 10.042617 10.138065 9.111306 7.850419 32 H 8.859796 9.423008 9.178452 8.326430 7.691788 33 H 8.965858 10.018748 10.224573 9.407331 8.281592 34 H 5.161869 6.039029 5.864702 4.735516 3.559303 35 H 6.795798 8.059341 8.379485 7.516662 6.144854 36 H 2.916145 4.237657 5.263261 5.278209 4.283547 37 H 1.081002 2.127647 3.379901 3.861484 3.391662 38 H 2.141451 1.080256 2.149756 3.396617 3.861688 39 H 3.860971 3.396955 2.148863 1.080315 2.142152 40 H 3.384470 3.861223 3.385782 2.138434 1.079798 41 H 8.297466 9.103393 8.738236 7.465171 6.468009 42 H 11.891441 12.903204 12.758011 11.564097 10.430511 43 H 10.972647 12.136862 12.263514 11.238024 9.974255 44 H 6.688012 7.863563 8.214863 7.471930 6.225730 45 H 5.276161 6.330558 6.569921 5.821088 4.656965 46 H 6.378093 7.351719 7.219068 6.058831 4.838071 47 H 6.761578 7.902698 8.040243 7.066844 5.765436 48 H 7.788487 8.875649 8.857928 7.737306 6.466796 26 27 28 29 30 26 C 0.000000 27 C 1.390842 0.000000 28 C 2.398655 1.382612 0.000000 29 C 2.816027 2.424465 1.382412 0.000000 30 C 2.437074 2.783414 2.377692 1.387731 0.000000 31 C 1.389658 2.373258 2.711950 2.385199 1.380110 32 H 5.183492 5.182823 5.782354 6.348290 6.342699 33 H 3.340239 4.224860 4.646637 4.370500 3.508223 34 H 3.183017 3.590407 4.972397 5.854282 5.615973 35 H 2.705438 3.936473 4.874056 4.942964 4.030482 36 H 7.235965 8.264004 9.534046 9.935013 9.104292 37 H 8.304184 9.142897 10.501412 11.113266 10.441459 38 H 10.027484 10.649631 12.032232 12.824577 12.320954 39 H 8.147551 8.229575 9.529054 10.638390 10.582126 40 H 5.892460 6.152771 7.500125 8.492507 8.311970 41 H 2.140567 1.078112 2.142557 3.396468 3.861432 42 H 3.895370 3.394929 2.139103 1.079619 2.158967 43 H 3.399962 3.862728 3.372343 2.159775 1.079916 44 H 2.887011 4.182730 5.160534 5.220508 4.249729 45 H 3.444928 4.433607 5.670266 6.125476 5.453000 46 H 3.359190 3.616838 4.722802 5.487924 5.324361 47 H 3.998257 4.617604 5.529446 5.916083 5.449250 48 H 2.664536 3.043431 3.800998 4.218033 3.951751 31 32 33 34 35 31 C 0.000000 32 H 5.784924 0.000000 33 H 2.897888 4.150035 0.000000 34 H 4.418031 5.319478 5.200115 0.000000 35 H 2.795798 7.020206 4.412447 3.510863 0.000000 36 H 7.755270 9.303804 8.052695 5.284455 5.196720 37 H 9.066066 9.275645 9.017893 5.699295 6.814720 38 H 10.967969 10.217506 10.811856 7.063290 8.930252 39 H 9.418702 8.366627 9.793628 5.001677 8.048076 40 H 7.106851 7.202910 7.770155 2.753696 5.593357 41 H 3.357589 5.080155 4.917398 3.149792 4.415068 42 H 3.376613 7.039587 5.143386 6.903033 5.941013 43 H 2.128565 7.028478 3.755590 6.533559 4.520534 44 H 2.960268 5.149506 2.562770 3.526833 2.457738 45 H 4.132077 4.662043 3.720873 2.376760 3.251341 46 H 4.351166 7.430383 6.361100 2.581162 3.053565 47 H 4.501219 8.586114 6.690166 3.872758 2.513859 48 H 3.199964 7.619241 5.749624 3.675959 2.478452 36 37 38 39 40 36 H 0.000000 37 H 2.283538 0.000000 38 H 4.694991 2.453449 0.000000 39 H 6.291105 4.941749 4.287088 0.000000 40 H 4.752817 4.282704 4.941461 2.469767 0.000000 41 H 8.189368 8.841168 10.147758 7.409362 5.483228 42 H 10.990032 12.191769 13.895910 11.621803 9.513984 43 H 9.595156 11.060919 13.042071 11.528020 9.219999 44 H 5.530426 6.675752 8.660030 8.024387 5.823747 45 H 4.820585 5.442191 7.169084 6.361009 4.323235 46 H 5.807043 6.822088 8.376483 6.278640 3.953164 47 H 5.430813 6.959997 8.834558 7.472875 5.096790 48 H 6.718923 8.081143 9.867299 7.989619 5.618372 41 42 43 44 45 41 H 0.000000 42 H 4.275929 0.000000 43 H 4.940800 2.519933 0.000000 44 H 4.640669 6.229935 4.702390 0.000000 45 H 4.474393 7.182396 6.118840 1.768791 0.000000 46 H 3.382033 6.440501 6.187218 4.648653 4.319713 47 H 4.731609 6.820511 6.074856 4.775410 4.899777 48 H 3.324445 5.108104 4.707141 4.427837 4.770882 46 47 48 46 H 0.000000 47 H 1.770494 0.000000 48 H 1.767593 1.767883 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393423 0.0703519 0.0656439 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.7056271512 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.6658046003 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65150.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= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 3.13D-15 for 1270 227. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 3539 3340. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54787844 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 -0.000000333 0.000000545 -0.000000615 2 9 0.000000971 0.000001064 0.000000257 3 9 0.000001006 0.000000765 0.000000458 4 8 0.000000090 0.000000012 0.000000073 5 7 0.000000748 -0.000000059 0.000000707 6 7 0.000000671 -0.000000486 0.000000898 7 7 0.000001232 -0.000000169 0.000001257 8 7 -0.000000469 -0.000000072 -0.000000293 9 7 -0.000002069 -0.000002316 -0.000000490 10 6 0.000000978 -0.000000573 0.000001242 11 6 0.000001140 0.000000129 0.000000975 12 6 0.000000445 0.000000100 0.000000371 13 6 0.000000357 0.000000367 0.000000111 14 6 0.000000124 0.000000620 -0.000000290 15 6 -0.000000041 0.000000819 -0.000000577 16 6 -0.000000221 0.000000361 -0.000000383 17 6 -0.000000563 0.000000008 -0.000000664 18 6 -0.000000700 -0.000000238 -0.000000520 19 6 -0.000001949 -0.000001876 -0.000000599 20 6 -0.000001023 -0.000000652 -0.000000565 21 6 -0.000001217 -0.000000908 -0.000000607 22 6 -0.000001486 -0.000001330 -0.000000591 23 6 -0.000001580 -0.000001509 -0.000000526 24 6 -0.000001399 -0.000001262 -0.000000460 25 6 -0.000001097 -0.000000862 -0.000000430 26 6 0.000000683 0.000000624 0.000000230 27 6 0.000000693 0.000000571 0.000000279 28 6 0.000000992 0.000000842 0.000000410 29 6 0.000001308 0.000001175 0.000000471 30 6 0.000001299 0.000001256 0.000000396 31 6 0.000000992 0.000000975 0.000000289 32 1 0.000001000 -0.000000818 0.000001404 33 1 0.000001312 0.000000405 0.000000935 34 1 -0.000000140 -0.000000139 -0.000000036 35 1 0.000000299 0.000000911 -0.000000272 36 1 -0.000000863 -0.000000031 -0.000000749 37 1 -0.000001193 -0.000000772 -0.000000610 38 1 -0.000001695 -0.000001502 -0.000000626 39 1 -0.000001427 -0.000001407 -0.000000429 40 1 -0.000000919 -0.000000673 -0.000000403 41 1 0.000000457 0.000000303 0.000000236 42 1 0.000001538 0.000001386 0.000000563 43 1 0.000001517 0.000001517 0.000000459 44 1 0.000000624 0.000000364 0.000000333 45 1 0.000000226 -0.000000129 0.000000273 46 1 -0.000000256 0.000000580 -0.000000575 47 1 -0.000000232 0.000001026 -0.000000830 48 1 0.000000171 0.000001060 -0.000000487 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002316 RMS 0.000000859 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000097 RMS 0.000000023 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= -4.09D-12 DEPred=-2.29D-11 R= 1.79D-01 Trust test= 1.79D-01 RLast= 8.69D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00173 0.00196 0.00310 0.00371 0.00691 Eigenvalues --- 0.00860 0.01142 0.01376 0.01700 0.01776 Eigenvalues --- 0.01839 0.01878 0.01945 0.02113 0.02127 Eigenvalues --- 0.02183 0.02194 0.02222 0.02231 0.02237 Eigenvalues --- 0.02247 0.02257 0.02267 0.02281 0.02296 Eigenvalues --- 0.02310 0.02319 0.02320 0.02335 0.02404 Eigenvalues --- 0.02503 0.02589 0.02658 0.03770 0.04565 Eigenvalues --- 0.04861 0.05001 0.05392 0.05463 0.05590 Eigenvalues --- 0.05706 0.06019 0.06601 0.06758 0.07133 Eigenvalues --- 0.07617 0.08081 0.08322 0.09526 0.12798 Eigenvalues --- 0.15292 0.15551 0.15887 0.15922 0.15996 Eigenvalues --- 0.16001 0.16001 0.16003 0.16006 0.16021 Eigenvalues --- 0.16031 0.16130 0.16233 0.16700 0.17182 Eigenvalues --- 0.19021 0.19625 0.20968 0.22059 0.22245 Eigenvalues --- 0.22712 0.23006 0.23139 0.23777 0.24111 Eigenvalues --- 0.24488 0.24647 0.24897 0.25001 0.25008 Eigenvalues --- 0.25607 0.25786 0.26023 0.26425 0.27438 Eigenvalues --- 0.29720 0.29863 0.30634 0.30965 0.32535 Eigenvalues --- 0.33769 0.34294 0.34803 0.34988 0.35047 Eigenvalues --- 0.35136 0.35329 0.35526 0.35894 0.35955 Eigenvalues --- 0.35992 0.36022 0.36034 0.36084 0.36179 Eigenvalues --- 0.36504 0.36575 0.36637 0.37341 0.38356 Eigenvalues --- 0.39233 0.41306 0.41933 0.42929 0.43212 Eigenvalues --- 0.43499 0.44250 0.46140 0.46472 0.47200 Eigenvalues --- 0.47266 0.47540 0.48007 0.48353 0.48635 Eigenvalues --- 0.48856 0.50051 0.51082 0.52332 0.52822 Eigenvalues --- 0.53079 0.53695 0.54955 0.56202 0.60955 Eigenvalues --- 0.64658 0.68365 1.29424 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 227 226 225 224 223 222 221 220 219 218 RFO step: Lambda=-1.03213057D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72891030D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002980 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27545 -0.00000 0.00000 0.00000 0.00000 3.27545 R2 3.23734 0.00000 0.00000 0.00000 0.00000 3.23734 R3 2.56532 0.00000 0.00000 -0.00000 -0.00000 2.56532 R4 2.53478 -0.00000 0.00000 0.00000 0.00000 2.53478 R5 2.65006 -0.00000 0.00000 0.00000 0.00000 2.65006 R6 1.83392 0.00000 0.00000 0.00000 0.00000 1.83392 R7 2.54775 0.00000 0.00000 0.00000 0.00000 2.54775 R8 2.54093 -0.00000 0.00000 -0.00000 -0.00000 2.54093 R9 2.72097 0.00000 0.00000 0.00000 0.00000 2.72097 R10 2.49165 -0.00000 0.00000 -0.00000 -0.00000 2.49165 R11 2.56303 0.00000 0.00000 0.00000 0.00000 2.56303 R12 2.48691 -0.00000 0.00000 0.00000 0.00000 2.48691 R13 2.45779 0.00000 0.00000 0.00000 0.00000 2.45779 R14 2.60049 -0.00000 0.00000 -0.00000 -0.00000 2.60049 R15 2.18994 0.00000 0.00000 0.00000 0.00000 2.18994 R16 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R17 2.03596 -0.00000 0.00000 -0.00000 -0.00000 2.03596 R18 2.92436 0.00000 0.00000 -0.00000 -0.00000 2.92436 R19 2.05397 -0.00000 0.00000 -0.00000 -0.00000 2.05397 R20 2.05527 -0.00000 0.00000 -0.00000 -0.00000 2.05527 R21 2.95011 0.00000 0.00000 0.00000 0.00000 2.95011 R22 2.86655 -0.00000 0.00000 -0.00000 -0.00000 2.86655 R23 2.88940 0.00000 0.00000 -0.00000 -0.00000 2.88940 R24 2.83308 0.00000 0.00000 -0.00000 -0.00000 2.83308 R25 2.06002 0.00000 0.00000 0.00000 0.00000 2.06002 R26 2.05621 -0.00000 0.00000 -0.00000 -0.00000 2.05621 R27 2.05719 0.00000 0.00000 0.00000 0.00000 2.05719 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58350 -0.00000 0.00000 -0.00000 -0.00000 2.58350 R30 2.03345 0.00000 0.00000 0.00000 0.00000 2.03345 R31 2.77062 -0.00000 0.00000 -0.00000 -0.00000 2.77062 R32 2.69818 -0.00000 0.00000 -0.00000 -0.00000 2.69818 R33 2.64210 -0.00000 0.00000 -0.00000 -0.00000 2.64210 R34 2.64100 -0.00000 0.00000 -0.00000 -0.00000 2.64100 R35 2.61008 -0.00000 0.00000 0.00000 0.00000 2.61008 R36 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 R37 2.64216 -0.00000 0.00000 -0.00000 -0.00000 2.64216 R38 2.04139 -0.00000 0.00000 -0.00000 -0.00000 2.04139 R39 2.63992 -0.00000 0.00000 0.00000 0.00000 2.63992 R40 2.61246 -0.00000 0.00000 -0.00000 -0.00000 2.61246 R41 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R42 2.04052 -0.00000 0.00000 0.00000 0.00000 2.04052 R43 2.62831 -0.00000 0.00000 -0.00000 -0.00000 2.62831 R44 2.62607 0.00000 0.00000 0.00000 0.00000 2.62607 R45 2.61276 -0.00000 0.00000 0.00000 0.00000 2.61276 R46 2.03734 -0.00000 0.00000 -0.00000 -0.00000 2.03734 R47 2.61238 -0.00000 0.00000 -0.00000 -0.00000 2.61238 R48 2.62243 -0.00000 0.00000 0.00000 0.00000 2.62243 R49 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60803 0.00000 0.00000 -0.00000 -0.00000 2.60803 R51 2.04075 0.00000 0.00000 0.00000 0.00000 2.04075 A1 1.56128 -0.00000 0.00000 -0.00000 -0.00000 1.56128 A2 1.86094 -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 0.000188 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-7.699300D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901143 8.086294 6.690735 2 9 0 -1.728374 11.014373 3.034125 3 9 0 2.309244 9.219956 -0.088451 4 8 0 1.183029 8.321565 4.465793 5 7 0 1.082092 11.276540 4.991514 6 7 0 2.353291 11.065679 5.388074 7 7 0 2.189094 12.999849 4.228911 8 7 0 -0.473189 7.322532 6.508626 9 7 0 3.562749 4.012976 12.045123 10 6 0 2.973032 12.125804 4.907901 11 6 0 1.006450 12.426901 4.299482 12 6 0 0.044181 10.308589 5.234527 13 6 0 0.064051 9.132852 4.228538 14 6 0 -1.251563 8.307413 4.386441 15 6 0 -1.243521 7.077573 3.477986 16 6 0 -1.419505 7.883119 5.814508 17 6 0 -2.169782 7.365909 8.062216 18 6 0 -0.873565 7.026032 7.791394 19 6 0 2.812854 4.525959 11.325763 20 6 0 0.072007 6.389151 8.713279 21 6 0 -0.186710 6.321785 10.085618 22 6 0 0.705740 5.710515 10.944442 23 6 0 1.886736 5.156814 10.440904 24 6 0 2.159038 5.224965 9.072409 25 6 0 1.257262 5.835896 8.221088 26 6 0 0.181203 9.636757 2.802573 27 6 0 1.215636 9.197579 1.983114 28 6 0 1.303589 9.659266 0.682835 29 6 0 0.394444 10.553039 0.148338 30 6 0 -0.638785 11.002661 0.958323 31 6 0 -0.723227 10.538853 2.255418 32 1 0 4.028606 12.277137 5.059664 33 1 0 0.081364 12.794392 3.887265 34 1 0 1.035053 7.887702 5.321173 35 1 0 -2.084292 8.956764 4.115788 36 1 0 -2.728238 7.215791 8.969679 37 1 0 -1.085685 6.764911 10.490648 38 1 0 0.501080 5.664478 12.004134 39 1 0 3.072565 4.797600 8.685232 40 1 0 1.460692 5.884128 7.161724 41 1 0 1.945497 8.504577 2.369606 42 1 0 0.500685 10.889589 -0.871967 43 1 0 -1.373832 11.707983 0.599931 44 1 0 -0.910528 10.826669 5.195702 45 1 0 0.187951 9.910935 6.236566 46 1 0 -0.383968 6.452756 3.711925 47 1 0 -2.151501 6.493587 3.618071 48 1 0 -1.181166 7.376820 2.433268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829062 0.000000 3 F 8.625004 5.410432 0.000000 4 O 4.656842 4.216297 4.776673 0.000000 5 N 5.378772 3.434942 5.616181 3.003073 0.000000 6 N 6.179218 4.712080 5.779356 3.122543 1.348209 7 N 7.490935 4.551503 5.739481 4.791097 2.185591 8 N 2.551755 5.222772 7.406995 2.813235 4.511619 9 N 9.329699 12.578300 13.263013 9.037325 10.424319 10 C 7.348610 5.181654 5.817912 4.227505 2.074583 11 C 6.310963 3.328007 5.588893 4.112496 1.344604 12 C 3.966620 2.912362 5.886402 2.415820 1.439876 13 C 3.993755 2.859988 4.866710 1.402351 2.492778 14 C 2.842495 3.063290 5.791091 2.435926 3.824628 15 C 3.753263 3.991302 5.470961 2.900246 5.032948 16 C 1.733293 4.198891 7.108842 2.963858 4.295418 17 C 1.713126 6.227988 9.483276 5.008880 5.941122 18 C 2.539030 6.266512 8.776989 4.119176 5.452591 19 C 8.173691 11.466191 12.351984 8.007631 9.417462 20 C 3.976254 7.542337 9.512578 4.796846 6.225623 21 C 4.691147 8.609336 10.869262 6.120273 7.218681 22 C 6.062008 9.830002 11.688119 7.001305 8.158408 23 C 6.750511 10.111399 11.294023 6.798000 8.233732 24 C 6.282117 9.224429 9.995192 5.635818 7.378013 25 C 4.969768 7.914243 9.033657 4.504032 6.329411 26 C 5.198326 2.365994 3.613904 2.345141 2.879576 27 C 6.351734 3.615600 2.342618 2.632900 3.659288 28 C 7.499925 4.069113 1.341349 4.014318 4.607532 29 C 7.729727 3.612056 2.345131 4.923592 4.944964 30 C 6.817919 2.344418 3.600645 4.775942 4.393525 31 C 5.516376 1.357507 4.053282 3.665506 3.359997 32 H 8.261052 6.232191 6.229418 4.908822 3.112520 33 H 6.238669 2.677960 5.791922 4.642686 2.127134 34 H 4.172383 4.758486 5.715111 0.970468 3.405160 35 H 2.838189 2.351687 6.086711 3.346844 4.021722 36 H 2.445660 7.117567 10.556638 6.066773 6.843544 37 H 4.413759 8.606434 11.378493 6.623376 7.436029 38 H 6.758145 10.679556 12.733479 8.021954 9.000536 39 H 7.104837 9.676378 9.854816 5.813118 7.718950 40 H 4.908866 7.316190 8.025759 3.645029 5.825054 41 H 6.506692 4.498666 2.585754 2.238046 3.911988 42 H 8.753592 4.499093 2.583111 5.962552 5.904928 43 H 7.248946 2.555797 4.497688 5.740231 5.050120 44 H 3.702341 2.318733 6.393023 3.345339 2.052953 45 H 3.616363 3.891723 6.706950 2.579130 2.052930 46 H 4.228229 4.803665 5.417900 2.552694 5.201498 47 H 3.541178 4.577940 6.408560 3.896053 5.934569 48 H 4.646257 3.727233 4.683927 3.257778 5.184089 6 7 8 9 10 6 N 0.000000 7 N 2.260892 0.000000 8 N 4.822424 6.672089 0.000000 9 N 9.773419 11.989328 7.608860 0.000000 10 C 1.318526 1.356297 6.124556 10.821538 0.000000 11 C 2.202711 1.316014 5.755366 11.718522 2.080451 12 C 2.434902 3.585358 3.287482 9.919641 3.462243 13 C 3.212625 4.412422 2.960522 9.977626 4.228648 14 C 4.648255 5.820815 2.465670 10.013750 5.718325 15 C 5.700042 6.886224 3.136590 10.290181 6.731167 16 C 4.954243 6.458872 1.300605 8.866872 6.173872 17 C 6.426315 8.089209 2.300859 7.743877 7.684715 18 C 5.701517 7.599846 1.376120 6.844969 7.008461 19 C 8.845072 11.070736 6.467125 1.158867 9.948480 20 C 6.175044 8.263955 2.455389 5.378909 7.470344 21 C 7.143043 9.194673 3.725377 4.819616 8.395199 22 C 7.890845 10.021631 4.864662 3.500805 9.095954 23 C 7.788675 10.009669 5.071724 2.586678 8.964429 24 C 6.908401 9.160196 4.231003 3.503762 8.101067 25 C 6.047965 8.253969 2.852555 4.823023 7.313277 26 C 3.666688 4.168507 4.417997 11.335188 4.292094 27 C 4.046950 4.521999 5.181524 11.559977 4.496368 28 C 5.021866 4.951592 6.523581 12.887435 5.169336 29 C 5.617358 5.085147 7.186253 13.940734 5.637033 30 C 5.345950 4.762604 6.661579 13.763201 5.468623 31 C 4.422221 4.293342 5.338260 12.521780 4.818341 32 H 2.093362 2.143891 6.849362 10.830974 1.077111 33 H 3.225295 2.145101 6.092645 12.481344 3.138543 34 H 3.441186 5.353400 2.001064 8.161756 4.678468 35 H 5.075271 5.883975 3.315425 10.918080 6.020531 36 H 7.312418 8.950439 3.339673 7.700188 8.550482 37 H 7.507291 9.423798 4.067258 5.621164 8.739532 38 H 8.739331 10.821791 5.822281 3.478930 9.910389 39 H 7.118807 9.376364 4.866751 3.484936 8.245041 40 H 5.548967 7.730811 2.497086 5.636261 6.806277 41 H 3.979533 4.870710 4.937485 10.789143 4.540050 42 H 6.530794 5.772597 8.255028 14.950427 6.406840 43 H 6.101664 5.247175 7.413233 14.648392 6.134200 44 H 3.278208 3.907052 3.767494 10.646652 4.105195 45 H 2.596550 4.192451 2.685322 8.939492 3.798378 46 H 5.619708 7.053534 2.930189 9.537887 6.699499 47 H 6.658084 7.845083 3.443717 10.479565 7.723106 48 H 5.901774 6.797164 4.136753 11.234230 6.777464 11 12 13 14 15 11 C 0.000000 12 C 2.507492 0.000000 13 C 3.426939 1.547503 0.000000 14 C 4.698550 2.530397 1.561129 0.000000 15 C 5.861104 3.896546 2.548969 1.529006 0.000000 16 C 5.369034 2.891654 2.505609 1.499202 2.477742 17 C 7.061180 4.642933 4.775896 3.903957 4.685750 18 C 6.700545 4.260869 4.244026 3.657667 4.329551 19 C 10.726445 8.843502 8.896628 8.886680 9.195244 20 C 7.537189 5.240657 5.257458 4.914580 5.441768 21 C 8.495614 6.283391 6.501567 6.128397 6.734157 22 C 9.452818 7.360915 7.564888 7.319992 7.836863 23 C 9.557517 7.552626 7.597668 7.512105 7.872106 24 C 8.716489 6.711571 6.566859 6.564448 6.804935 25 C 7.673542 5.513265 5.313580 5.206449 5.503880 26 C 3.272106 2.526763 1.516911 2.515673 3.005901 27 C 3.979679 3.630198 2.524335 3.557450 3.574426 28 C 4.563796 4.767140 3.792832 4.698192 4.578841 29 C 4.595422 5.104092 4.332911 5.070867 5.084127 30 C 3.987305 4.385670 3.832032 4.403618 4.703267 31 C 3.276386 3.084968 2.547517 3.130451 3.707537 32 H 3.119893 4.447628 5.127864 6.640190 7.571822 33 H 1.077384 2.827669 3.677450 4.707320 5.882589 34 H 4.652849 2.617256 1.920181 2.505692 3.040649 35 H 4.650622 2.758516 2.158494 1.090113 2.155236 36 H 7.931854 5.585971 5.826699 4.937436 5.690534 37 H 8.646716 6.439026 6.792868 6.298267 7.021402 38 H 10.263890 8.222172 8.525287 8.251431 8.816783 39 H 9.039351 7.172829 6.907075 7.035373 7.137387 40 H 7.155882 5.029557 4.594387 4.575023 4.723029 41 H 4.471113 3.882941 2.718491 3.785193 3.665336 42 H 5.418765 6.151035 5.412202 6.114644 6.041177 43 H 4.457495 5.044655 4.676066 5.090824 5.453520 44 H 2.653066 1.086915 2.180419 2.667932 4.137288 45 H 3.279074 1.087603 2.157068 2.840149 4.205569 46 H 6.161891 4.167622 2.765958 2.155793 1.088097 47 H 6.755827 4.689156 3.499580 2.165697 1.088619 48 H 5.811346 4.236012 2.803071 2.164681 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.425410 0.000000 18 C 2.222774 1.367128 0.000000 19 C 7.717339 6.598691 5.686108 0.000000 20 C 3.586004 2.530526 1.466151 4.220047 0.000000 21 C 4.711680 3.019425 2.496237 3.709493 1.398137 22 C 5.962642 4.395018 3.763841 2.447143 2.416661 23 C 6.306148 5.195536 4.258303 1.427813 2.792236 24 C 5.521383 4.933844 3.752536 2.448201 2.416609 25 C 4.140994 3.756436 2.478202 3.711443 1.397559 26 C 3.835266 6.192554 5.728591 10.280594 6.745022 27 C 4.832324 7.195245 6.543432 10.566941 7.381754 28 C 6.074867 8.472252 7.887049 11.912205 8.757767 29 C 6.521071 8.908564 8.512575 12.927074 9.528911 30 C 5.824397 8.126205 7.909460 12.702177 9.051467 31 C 4.494980 6.773403 6.558166 11.442461 7.717279 32 H 7.039822 8.459048 7.685554 10.041056 7.979471 33 H 5.485206 7.208766 7.030512 11.452479 8.019827 34 H 2.503648 4.249300 3.238409 7.107531 3.831384 35 H 2.116673 4.255869 4.324773 9.777414 5.690272 36 H 3.480404 1.076056 2.205487 6.594697 2.930946 37 H 4.819554 2.726490 2.720138 4.572629 2.154179 38 H 6.849999 5.056392 4.635802 2.664716 3.396907 39 H 6.159560 5.870823 4.619178 2.667141 3.396641 40 H 3.755861 4.023295 2.673797 4.583905 2.142620 41 H 4.855595 7.116031 6.287208 9.838417 6.944579 42 H 7.578585 9.968317 9.584856 13.950862 10.597861 43 H 6.467108 8.670227 8.595817 13.570309 9.808509 44 H 3.050650 4.666849 4.602589 9.546736 5.747199 45 H 2.621848 3.920339 3.444847 7.860535 4.307031 46 H 2.745748 4.790408 4.148544 8.479549 5.022500 47 H 2.700176 4.528984 4.396958 9.376828 5.560220 48 H 3.427234 5.715115 5.378400 10.156578 6.479543 21 22 23 24 25 21 C 0.000000 22 C 1.381194 0.000000 23 C 2.404696 1.398172 0.000000 24 C 2.780672 2.419161 1.396987 0.000000 25 C 2.407824 2.781466 2.405197 1.382456 0.000000 26 C 8.010440 9.054310 9.017917 7.917486 6.705576 27 C 8.711334 9.629383 9.397466 8.181062 7.086252 28 C 10.088216 11.011386 10.762530 9.527842 8.452548 29 C 10.816228 11.836503 11.716787 10.542353 9.389632 30 C 10.267545 11.381438 11.422413 10.346399 9.112530 31 C 8.909744 10.042605 10.138068 9.111324 7.850436 32 H 8.859759 9.422981 9.178472 8.326496 7.691848 33 H 8.965829 10.018728 10.224586 9.407373 8.281632 34 H 5.161855 6.039019 5.864705 4.735534 3.559325 35 H 6.795793 8.059338 8.379485 7.516666 6.144859 36 H 2.916150 4.237658 5.263256 5.278201 4.283539 37 H 1.081002 2.127648 3.379902 3.861484 3.391662 38 H 2.141451 1.080256 2.149756 3.396617 3.861688 39 H 3.860971 3.396955 2.148863 1.080315 2.142152 40 H 3.384470 3.861224 3.385783 2.138434 1.079798 41 H 8.297453 9.103383 8.738239 7.465187 6.468026 42 H 11.891427 12.903193 12.758014 11.564114 10.430526 43 H 10.972632 12.136851 12.263518 11.238041 9.974272 44 H 6.687987 7.863547 8.214870 7.471960 6.225760 45 H 5.276132 6.330539 6.569931 5.821126 4.657005 46 H 6.378090 7.351713 7.219053 6.058807 4.838047 47 H 6.761589 7.902704 8.040234 7.066821 5.765413 48 H 7.788486 8.875645 8.857916 7.737289 6.466779 26 27 28 29 30 26 C 0.000000 27 C 1.390842 0.000000 28 C 2.398655 1.382612 0.000000 29 C 2.816027 2.424465 1.382412 0.000000 30 C 2.437074 2.783414 2.377692 1.387731 0.000000 31 C 1.389658 2.373258 2.711950 2.385199 1.380110 32 H 5.183491 5.182821 5.782352 6.348289 6.342698 33 H 3.340237 4.224858 4.646635 4.370498 3.508221 34 H 3.183017 3.590407 4.972396 5.854282 5.615973 35 H 2.705437 3.936473 4.874055 4.942963 4.030480 36 H 7.235960 8.264001 9.534043 9.935010 9.104286 37 H 8.304155 9.142871 10.501386 11.113238 10.441430 38 H 10.027465 10.649612 12.032214 12.824558 12.320935 39 H 8.147582 8.229604 9.529083 10.638419 10.582155 40 H 5.892496 6.152805 7.500156 8.492537 8.312001 41 H 2.140567 1.078112 2.142557 3.396468 3.861432 42 H 3.895370 3.394929 2.139103 1.079619 2.158967 43 H 3.399962 3.862728 3.372343 2.159775 1.079916 44 H 2.887012 4.182730 5.160535 5.220508 4.249729 45 H 3.444928 4.433607 5.670266 6.125476 5.453000 46 H 3.359196 3.616846 4.722811 5.487932 5.324368 47 H 3.998257 4.617604 5.529447 5.916083 5.449249 48 H 2.664535 3.043429 3.800998 4.218035 3.951754 31 32 33 34 35 31 C 0.000000 32 H 5.784924 0.000000 33 H 2.897887 4.150035 0.000000 34 H 4.418031 5.319482 5.200117 0.000000 35 H 2.795797 7.020207 4.412446 3.510863 0.000000 36 H 7.755263 9.303783 8.052676 5.284450 5.196721 37 H 9.066036 9.275569 9.017833 5.699268 6.814710 38 H 10.967950 10.217453 10.811818 7.063273 8.930247 39 H 9.418732 8.366733 9.793694 5.001708 8.048083 40 H 7.106884 7.203013 7.770223 2.753744 5.593365 41 H 3.357589 5.080154 4.917397 3.149792 4.415068 42 H 3.376613 7.039586 5.143384 6.903033 5.941012 43 H 2.128565 7.028477 3.755589 6.533559 4.520532 44 H 2.960269 5.149506 2.562770 3.526834 2.457739 45 H 4.132077 4.662043 3.720874 2.376762 3.251343 46 H 4.351172 7.430385 6.361103 2.581156 3.053565 47 H 4.501218 8.586114 6.690164 3.872756 2.513857 48 H 3.199967 7.619238 5.749624 3.675951 2.478454 36 37 38 39 40 36 H 0.000000 37 H 2.283554 0.000000 38 H 4.694996 2.453451 0.000000 39 H 6.291094 4.941749 4.287088 0.000000 40 H 4.752806 4.282704 4.941461 2.469768 0.000000 41 H 8.189366 8.841143 10.147740 7.409392 5.483263 42 H 10.990029 12.191741 13.895891 11.621831 9.514013 43 H 9.595149 11.060889 13.042051 11.528049 9.220029 44 H 5.530408 6.675702 8.660000 8.024433 5.823799 45 H 4.820567 5.442134 7.169051 6.361066 4.323304 46 H 5.807047 6.822091 8.376480 6.278610 3.953128 47 H 5.430829 6.960021 8.834572 7.472842 5.096750 48 H 6.718931 8.081146 9.867297 7.989597 5.618348 41 42 43 44 45 41 H 0.000000 42 H 4.275929 0.000000 43 H 4.940800 2.519933 0.000000 44 H 4.640669 6.229935 4.702391 0.000000 45 H 4.474392 7.182396 6.118840 1.768791 0.000000 46 H 3.382041 6.440510 6.187225 4.648653 4.319711 47 H 4.731611 6.820511 6.074855 4.775409 4.899777 48 H 3.324441 5.108106 4.707145 4.427838 4.770880 46 47 48 46 H 0.000000 47 H 1.770494 0.000000 48 H 1.767592 1.767883 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393427 0.0703518 0.0656439 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.7057278172 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.6659052628 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65150.chk" B after Tr= 0.000016 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= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 3.10D-15 for 1367 31. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2089 329. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54787844 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 -0.000000315 0.000000531 -0.000000585 2 9 0.000000984 0.000001058 0.000000243 3 9 0.000000975 0.000000776 0.000000480 4 8 0.000000079 0.000000059 0.000000087 5 7 0.000000880 -0.000000261 0.000000787 6 7 0.000000453 -0.000000393 0.000000832 7 7 0.000001386 -0.000000135 0.000001358 8 7 -0.000000474 -0.000000007 -0.000000443 9 7 -0.000002128 -0.000002302 -0.000000548 10 6 0.000000967 -0.000000534 0.000001157 11 6 0.000001196 0.000000105 0.000000973 12 6 0.000000518 0.000000256 0.000000385 13 6 0.000000357 0.000000153 0.000000078 14 6 0.000000050 0.000000667 -0.000000273 15 6 -0.000000068 0.000000822 -0.000000599 16 6 -0.000000120 0.000000322 -0.000000368 17 6 -0.000000773 0.000000021 -0.000000601 18 6 -0.000000660 -0.000000187 -0.000000619 19 6 -0.000001864 -0.000001861 -0.000000509 20 6 -0.000000989 -0.000000701 -0.000000479 21 6 -0.000001288 -0.000000910 -0.000000563 22 6 -0.000001593 -0.000001318 -0.000000555 23 6 -0.000001488 -0.000001600 -0.000000504 24 6 -0.000001307 -0.000001276 -0.000000455 25 6 -0.000001110 -0.000000787 -0.000000527 26 6 0.000000628 0.000000686 0.000000243 27 6 0.000000681 0.000000581 0.000000282 28 6 0.000001112 0.000000776 0.000000375 29 6 0.000001261 0.000001204 0.000000471 30 6 0.000001275 0.000001276 0.000000404 31 6 0.000001003 0.000000965 0.000000323 32 1 0.000000958 -0.000000823 0.000001390 33 1 0.000001232 0.000000410 0.000000906 34 1 -0.000000130 -0.000000149 -0.000000033 35 1 0.000000324 0.000000906 -0.000000269 36 1 -0.000000870 -0.000000012 -0.000000779 37 1 -0.000001179 -0.000000821 -0.000000608 38 1 -0.000001707 -0.000001525 -0.000000599 39 1 -0.000001392 -0.000001397 -0.000000441 40 1 -0.000000897 -0.000000658 -0.000000401 41 1 0.000000464 0.000000287 0.000000233 42 1 0.000001540 0.000001390 0.000000543 43 1 0.000001528 0.000001515 0.000000453 44 1 0.000000585 0.000000373 0.000000339 45 1 0.000000215 -0.000000153 0.000000296 46 1 -0.000000240 0.000000576 -0.000000567 47 1 -0.000000207 0.000001028 -0.000000832 48 1 0.000000149 0.000001065 -0.000000480 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002302 RMS 0.000000860 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000180 RMS 0.000000033 Search for a local minimum. Step number 228 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 228 DE= 5.46D-12 DEPred=-7.70D-12 R=-7.09D-01 Trust test=-7.09D-01 RLast= 8.54D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00173 0.00196 0.00310 0.00371 0.00691 Eigenvalues --- 0.00860 0.01142 0.01376 0.01700 0.01776 Eigenvalues --- 0.01839 0.01878 0.01945 0.02113 0.02127 Eigenvalues --- 0.02183 0.02194 0.02222 0.02231 0.02237 Eigenvalues --- 0.02247 0.02257 0.02267 0.02281 0.02296 Eigenvalues --- 0.02310 0.02319 0.02320 0.02335 0.02404 Eigenvalues --- 0.02503 0.02589 0.02658 0.03770 0.04565 Eigenvalues --- 0.04861 0.05001 0.05392 0.05463 0.05590 Eigenvalues --- 0.05706 0.06019 0.06601 0.06758 0.07133 Eigenvalues --- 0.07617 0.08081 0.08322 0.09526 0.12798 Eigenvalues --- 0.15292 0.15551 0.15887 0.15922 0.15996 Eigenvalues --- 0.16001 0.16001 0.16003 0.16006 0.16021 Eigenvalues --- 0.16031 0.16130 0.16233 0.16700 0.17182 Eigenvalues --- 0.19021 0.19625 0.20968 0.22059 0.22245 Eigenvalues --- 0.22712 0.23006 0.23139 0.23777 0.24111 Eigenvalues --- 0.24488 0.24647 0.24897 0.25001 0.25008 Eigenvalues --- 0.25607 0.25786 0.26023 0.26425 0.27438 Eigenvalues --- 0.29720 0.29863 0.30634 0.30965 0.32535 Eigenvalues --- 0.33769 0.34294 0.34803 0.34988 0.35047 Eigenvalues --- 0.35136 0.35329 0.35526 0.35894 0.35955 Eigenvalues --- 0.35992 0.36022 0.36034 0.36084 0.36179 Eigenvalues --- 0.36504 0.36575 0.36637 0.37341 0.38356 Eigenvalues --- 0.39233 0.41306 0.41933 0.42929 0.43212 Eigenvalues --- 0.43499 0.44250 0.46140 0.46472 0.47200 Eigenvalues --- 0.47266 0.47540 0.48007 0.48353 0.48635 Eigenvalues --- 0.48856 0.50051 0.51082 0.52332 0.52822 Eigenvalues --- 0.53079 0.53695 0.54955 0.56202 0.60955 Eigenvalues --- 0.64658 0.68365 1.29424 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 228 227 226 225 224 223 222 221 220 219 RFO step: Lambda=-2.32692718D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72891031D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004663 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27545 0.00000 0.00000 0.00000 0.00000 3.27545 R2 3.23734 -0.00000 0.00000 -0.00000 -0.00000 3.23734 R3 2.56532 -0.00000 0.00000 0.00000 0.00000 2.56532 R4 2.53478 -0.00000 0.00000 -0.00000 -0.00000 2.53478 R5 2.65006 -0.00000 0.00000 -0.00000 -0.00000 2.65006 R6 1.83392 0.00000 0.00000 -0.00000 -0.00000 1.83392 R7 2.54775 -0.00000 0.00000 -0.00000 -0.00000 2.54774 R8 2.54093 0.00000 0.00000 0.00000 0.00000 2.54093 R9 2.72097 -0.00000 0.00000 -0.00000 -0.00000 2.72097 R10 2.49165 -0.00000 0.00000 0.00000 0.00000 2.49165 R11 2.56303 -0.00000 0.00000 -0.00000 -0.00000 2.56303 R12 2.48691 0.00000 0.00000 -0.00000 -0.00000 2.48691 R13 2.45779 -0.00000 0.00000 -0.00000 -0.00000 2.45779 R14 2.60049 0.00000 0.00000 0.00000 0.00000 2.60049 R15 2.18994 -0.00000 0.00000 0.00000 0.00000 2.18994 R16 2.03545 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R35 2.61008 0.00000 0.00000 -0.00000 -0.00000 2.61008 R36 2.04280 -0.00000 0.00000 -0.00000 -0.00000 2.04280 R37 2.64216 0.00000 0.00000 0.00000 0.00000 2.64216 R38 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R39 2.63992 0.00000 0.00000 -0.00000 -0.00000 2.63992 R40 2.61246 0.00000 0.00000 0.00000 0.00000 2.61246 R41 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R42 2.04052 -0.00000 0.00000 -0.00000 -0.00000 2.04052 R43 2.62831 0.00000 0.00000 0.00000 0.00000 2.62831 R44 2.62607 -0.00000 0.00000 -0.00000 -0.00000 2.62607 R45 2.61276 0.00000 0.00000 -0.00000 -0.00000 2.61276 R46 2.03734 0.00000 0.00000 0.00000 0.00000 2.03734 R47 2.61238 0.00000 0.00000 0.00000 0.00000 2.61238 R48 2.62243 0.00000 0.00000 -0.00000 -0.00000 2.62243 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60803 0.00000 0.00000 0.00000 0.00000 2.60803 R51 2.04075 -0.00000 0.00000 -0.00000 -0.00000 2.04074 A1 1.56128 -0.00000 0.00000 -0.00000 -0.00000 1.56128 A2 1.86094 0.00000 0.00000 -0.00000 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0.00000 0.00000 -0.01415 D103 -0.00351 -0.00000 0.00000 0.00000 0.00000 -0.00351 D104 3.13152 0.00000 0.00000 0.00000 0.00000 3.13152 D105 0.03077 0.00000 0.00000 -0.00000 -0.00000 0.03077 D106 -3.13430 0.00000 0.00000 0.00000 0.00000 -3.13430 D107 -3.11498 0.00000 0.00000 -0.00000 -0.00000 -3.11499 D108 0.00313 0.00000 0.00000 -0.00000 -0.00000 0.00313 D109 -3.14026 0.00000 0.00000 0.00000 0.00000 -3.14026 D110 -0.00066 0.00000 0.00000 -0.00000 -0.00000 -0.00066 D111 0.00795 -0.00000 0.00000 -0.00000 -0.00000 0.00795 D112 -3.13564 -0.00000 0.00000 -0.00000 -0.00000 -3.13564 D113 -3.13826 -0.00000 0.00000 -0.00000 -0.00000 -3.13826 D114 -0.00363 -0.00000 0.00000 -0.00000 -0.00000 -0.00363 D115 0.00534 0.00000 0.00000 0.00000 0.00000 0.00534 D116 3.13996 0.00000 0.00000 0.00000 0.00000 3.13996 D117 -0.00564 -0.00000 0.00000 -0.00000 -0.00000 -0.00564 D118 3.13151 -0.00000 0.00000 0.00000 0.00000 3.13151 D119 -3.14016 -0.00000 0.00000 -0.00000 -0.00000 -3.14016 D120 -0.00302 -0.00000 0.00000 0.00000 0.00000 -0.00302 D121 3.11986 0.00000 0.00000 0.00000 0.00000 3.11986 D122 0.00151 0.00000 0.00000 0.00000 0.00000 0.00151 D123 -0.01739 0.00000 0.00000 0.00000 0.00000 -0.01739 D124 -3.13574 -0.00000 0.00000 -0.00000 -0.00000 -3.13574 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000294 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-1.891113D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901158 8.086273 6.690732 2 9 0 -1.728364 11.014390 3.034133 3 9 0 2.309222 9.219930 -0.088461 4 8 0 1.183019 8.321553 4.465788 5 7 0 1.082115 11.276527 4.991510 6 7 0 2.353312 11.065653 5.388066 7 7 0 2.189131 12.999827 4.228907 8 7 0 -0.473193 7.322544 6.508632 9 7 0 3.562769 4.013017 12.045129 10 6 0 2.973063 12.125772 4.907893 11 6 0 1.006482 12.426891 4.299481 12 6 0 0.044194 10.308587 5.234527 13 6 0 0.064048 9.132850 4.228537 14 6 0 -1.251573 8.307423 4.386446 15 6 0 -1.243550 7.077588 3.477986 16 6 0 -1.419512 7.883124 5.814512 17 6 0 -2.169797 7.365886 8.062210 18 6 0 -0.873574 7.026028 7.791395 19 6 0 2.812870 4.525992 11.325769 20 6 0 0.072003 6.389153 8.713281 21 6 0 -0.186751 6.321715 10.085610 22 6 0 0.705705 5.710455 10.944434 23 6 0 1.886744 5.156836 10.440909 24 6 0 2.159083 5.225058 9.072425 25 6 0 1.257300 5.835978 8.221102 26 6 0 0.181198 9.636754 2.802572 27 6 0 1.215623 9.197565 1.983108 28 6 0 1.303575 9.659251 0.682829 29 6 0 0.394437 10.553034 0.148337 30 6 0 -0.638783 11.002667 0.958326 31 6 0 -0.723224 10.538859 2.255422 32 1 0 4.028638 12.277094 5.059653 33 1 0 0.081398 12.794391 3.887267 34 1 0 1.035044 7.887695 5.321170 35 1 0 -2.084297 8.956784 4.115801 36 1 0 -2.728257 7.215759 8.969669 37 1 0 -1.085762 6.764774 10.490633 38 1 0 0.501015 5.664362 12.004119 39 1 0 3.072643 4.797756 8.685256 40 1 0 1.460760 5.884264 7.161747 41 1 0 1.945478 8.504555 2.369597 42 1 0 0.500677 10.889583 -0.871969 43 1 0 -1.373824 11.707996 0.599937 44 1 0 -0.910510 10.826678 5.195705 45 1 0 0.187962 9.910932 6.236565 46 1 0 -0.383996 6.452766 3.711910 47 1 0 -2.151530 6.493605 3.618081 48 1 0 -1.181209 7.376838 2.433268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829082 0.000000 3 F 8.625004 5.410432 0.000000 4 O 4.656849 4.216297 4.776672 0.000000 5 N 5.378805 3.434942 5.616181 3.003071 0.000000 6 N 6.179247 4.712080 5.779358 3.122541 1.348208 7 N 7.490970 4.551506 5.739487 4.791098 2.185591 8 N 2.551755 5.222770 7.406993 2.813232 4.511610 9 N 9.329701 12.578290 13.263007 9.037318 10.424287 10 C 7.348642 5.181656 5.817917 4.227505 2.074583 11 C 6.310998 3.328009 5.588896 4.112496 1.344605 12 C 3.966650 2.912362 5.886402 2.415821 1.439876 13 C 3.993766 2.859989 4.866710 1.402351 2.492777 14 C 2.842494 3.063291 5.791090 2.435926 3.824628 15 C 3.753245 3.991299 5.470957 2.900249 5.032948 16 C 1.733293 4.198896 7.108840 2.963857 4.295422 17 C 1.713126 6.228002 9.483277 5.008886 5.941149 18 C 2.539031 6.266518 8.776989 4.119178 5.452597 19 C 8.173694 11.466182 12.351978 8.007624 9.417434 20 C 3.976255 7.542338 9.512577 4.796846 6.225619 21 C 4.691147 8.609361 10.869281 6.120297 7.218729 22 C 6.062009 9.830020 11.688133 7.001323 8.158440 23 C 6.750514 10.111393 11.294019 6.797995 8.233711 24 C 6.282121 9.224401 9.995168 5.635786 7.377940 25 C 4.969772 7.914215 9.033633 4.503997 6.329339 26 C 5.198336 2.365994 3.613904 2.345140 2.879575 27 C 6.351738 3.615600 2.342618 2.632899 3.659288 28 C 7.499929 4.069114 1.341349 4.014318 4.607533 29 C 7.729735 3.612056 2.345132 4.923592 4.944964 30 C 6.817930 2.344418 3.600646 4.775942 4.393525 31 C 5.516390 1.357507 4.053282 3.665505 3.359997 32 H 8.261082 6.232193 6.229424 4.908821 3.112520 33 H 6.238704 2.677962 5.791924 4.642686 2.127133 34 H 4.172388 4.758486 5.715111 0.970468 3.405154 35 H 2.838190 2.351689 6.086713 3.346844 4.021721 36 H 2.445658 7.117582 10.556639 6.066779 6.843575 37 H 4.413759 8.606484 11.378530 6.623420 7.436125 38 H 6.758144 10.679587 12.733505 8.021984 9.000597 39 H 7.104841 9.676332 9.854773 5.813066 7.718836 40 H 4.908872 7.316140 8.025713 3.644957 5.824929 41 H 6.506693 4.498666 2.585754 2.238045 3.911988 42 H 8.753598 4.499093 2.583111 5.962552 5.904929 43 H 7.248960 2.555797 4.497688 5.740231 5.050120 44 H 3.702378 2.318731 6.393022 3.345340 2.052953 45 H 3.616395 3.891722 6.706951 2.579132 2.052930 46 H 4.228218 4.803658 5.417882 2.552692 5.201493 47 H 3.541146 4.577944 6.408559 3.896052 5.934569 48 H 4.646238 3.727224 4.683931 3.257790 5.184092 6 7 8 9 10 6 N 0.000000 7 N 2.260892 0.000000 8 N 4.822412 6.672080 0.000000 9 N 9.773380 11.989285 7.608861 0.000000 10 C 1.318526 1.356297 6.124544 10.821492 0.000000 11 C 2.202711 1.316014 5.755358 11.718487 2.080451 12 C 2.434902 3.585358 3.287474 9.919621 3.462243 13 C 3.212625 4.412424 2.960518 9.977617 4.228649 14 C 4.648254 5.820817 2.465671 10.013753 5.718325 15 C 5.700042 6.886225 3.136602 10.290201 6.731168 16 C 4.954245 6.458877 1.300604 8.866873 6.173875 17 C 6.426339 8.089237 2.300858 7.743880 7.684741 18 C 5.701521 7.599852 1.376120 6.844971 7.008465 19 C 8.845036 11.070698 6.467126 1.158867 9.948439 20 C 6.175036 8.263948 2.455389 5.378910 7.470336 21 C 7.143094 9.194725 3.725383 4.819616 8.395252 22 C 7.890880 10.021666 4.864666 3.500805 9.095990 23 C 7.788647 10.009640 5.071725 2.586678 8.964397 24 C 6.908312 9.160109 4.231000 3.503762 8.100972 25 C 6.047878 8.253887 2.852550 4.823023 7.313187 26 C 3.666688 4.168511 4.417994 11.335180 4.292097 27 C 4.046952 4.522004 5.181522 11.559970 4.496371 28 C 5.021868 4.951598 6.523579 12.887427 5.169340 29 C 5.617359 5.085152 7.186251 13.940726 5.637037 30 C 5.345951 4.762609 6.661578 13.763192 5.468626 31 C 4.422222 4.293346 5.338258 12.521770 4.818344 32 H 2.093362 2.143891 6.849349 10.830922 1.077111 33 H 3.225294 2.145101 6.092637 12.481313 3.138543 34 H 3.441179 5.353395 2.001060 8.161749 4.678462 35 H 5.075269 5.883976 3.315424 10.918078 6.020531 36 H 7.312448 8.950473 3.339673 7.700195 8.550515 37 H 7.507395 9.423907 4.067269 5.621162 8.739643 38 H 8.739399 10.821861 5.822287 3.478930 9.910462 39 H 7.118667 9.376225 4.866744 3.484938 8.244890 40 H 5.548818 7.730673 2.497075 5.636260 6.806125 41 H 3.979535 4.870715 4.937482 10.789136 4.540053 42 H 6.530796 5.772603 8.255027 14.950419 6.406845 43 H 6.101666 5.247180 7.413232 14.648382 6.134203 44 H 3.278208 3.907051 3.767489 10.646634 4.105195 45 H 2.596550 4.192450 2.685311 8.939471 3.798378 46 H 5.619704 7.053529 2.930209 9.537918 6.699494 47 H 6.658083 7.845086 3.443725 10.479583 7.723107 48 H 5.901781 6.797169 4.136765 11.234256 6.777471 11 12 13 14 15 11 C 0.000000 12 C 2.507493 0.000000 13 C 3.426940 1.547503 0.000000 14 C 4.698552 2.530397 1.561129 0.000000 15 C 5.861104 3.896547 2.548969 1.529006 0.000000 16 C 5.369039 2.891659 2.505610 1.499202 2.477742 17 C 7.061208 4.642956 4.775906 3.903956 4.685740 18 C 6.700552 4.260877 4.244029 3.657668 4.329554 19 C 10.726414 8.843484 8.896620 8.886682 9.195264 20 C 7.537185 5.240656 5.257458 4.914582 5.441777 21 C 8.495662 6.283431 6.501591 6.128406 6.734157 22 C 9.452851 7.360942 7.564904 7.319999 7.836868 23 C 9.557494 7.552612 7.597662 7.512107 7.872123 24 C 8.716414 6.711519 6.566830 6.564446 6.804963 25 C 7.673471 5.513211 5.313548 5.206446 5.503908 26 C 3.272108 2.526763 1.516911 2.515673 3.005898 27 C 3.979681 3.630198 2.524335 3.557449 3.574423 28 C 4.563799 4.767141 3.792832 4.698191 4.578836 29 C 4.595425 5.104092 4.332911 5.070867 5.084122 30 C 3.987308 4.385669 3.832032 4.403618 4.703262 31 C 3.276389 3.084967 2.547518 3.130451 3.707533 32 H 3.119892 4.447628 5.127865 6.640190 7.571823 33 H 1.077384 2.827669 3.677451 4.707321 5.882588 34 H 4.652844 2.617252 1.920180 2.505694 3.040657 35 H 4.650623 2.758513 2.158494 1.090114 2.155236 36 H 7.931887 5.585997 5.826709 4.937435 5.690521 37 H 8.646816 6.439105 6.792914 6.298282 7.021393 38 H 10.263953 8.222219 8.525316 8.251441 8.816782 39 H 9.039233 7.172747 6.907027 7.035366 7.137424 40 H 7.155760 5.029461 4.594326 4.575013 4.723072 41 H 4.471116 3.882941 2.718491 3.785192 3.665333 42 H 5.418768 6.151035 5.412202 6.114644 6.041171 43 H 4.457498 5.044655 4.676066 5.090824 5.453515 44 H 2.653066 1.086915 2.180420 2.667933 4.137288 45 H 3.279073 1.087603 2.157068 2.840149 4.205571 46 H 6.161886 4.167622 2.765954 2.155793 1.088097 47 H 6.755829 4.689157 3.499580 2.165697 1.088619 48 H 5.811348 4.236014 2.803076 2.164681 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.425409 0.000000 18 C 2.222775 1.367128 0.000000 19 C 7.717340 6.598695 5.686109 0.000000 20 C 3.586005 2.530527 1.466151 4.220048 0.000000 21 C 4.711685 3.019422 2.496238 3.709493 1.398137 22 C 5.962645 4.395017 3.763842 2.447143 2.416661 23 C 6.306150 5.195540 4.258304 1.427813 2.792237 24 C 5.521381 4.933850 3.752537 2.448201 2.416610 25 C 4.140991 3.756442 2.478203 3.711443 1.397559 26 C 3.835267 6.192561 5.728594 10.280586 6.745021 27 C 4.832323 7.195249 6.543433 10.566934 7.381753 28 C 6.074867 8.472255 7.887050 11.912199 8.757767 29 C 6.521072 8.908570 8.512577 12.927066 9.528911 30 C 5.824399 8.126214 7.909464 12.702169 9.051467 31 C 4.494983 6.773414 6.558170 11.442453 7.717279 32 H 7.039824 8.459073 7.685557 10.041010 7.979462 33 H 5.485212 7.208793 7.030519 11.452452 8.019824 34 H 2.503649 4.249305 3.238411 7.107525 3.831383 35 H 2.116673 4.255868 4.324773 9.777413 5.690271 36 H 3.480403 1.076056 2.205488 6.594704 2.930950 37 H 4.819564 2.726482 2.720140 4.572628 2.154180 38 H 6.850004 5.056388 4.635803 2.664717 3.396908 39 H 6.159556 5.870831 4.619178 2.667142 3.396641 40 H 3.755856 4.023305 2.673798 4.583905 2.142620 41 H 4.855592 7.116031 6.287208 9.838411 6.944578 42 H 7.578586 9.968322 9.584858 13.950855 10.597861 43 H 6.467111 8.670238 8.595822 13.570301 9.808510 44 H 3.050658 4.666877 4.602598 9.546721 5.747200 45 H 2.621852 3.920366 3.444855 7.860516 4.307029 46 H 2.745752 4.790406 4.148555 8.479579 5.022519 47 H 2.700171 4.528961 4.396953 9.376844 5.560223 48 H 3.427233 5.715105 5.378404 10.156602 6.479555 21 22 23 24 25 21 C 0.000000 22 C 1.381194 0.000000 23 C 2.404696 1.398172 0.000000 24 C 2.780672 2.419160 1.396986 0.000000 25 C 2.407823 2.781465 2.405197 1.382456 0.000000 26 C 8.010462 9.054327 9.017912 7.917458 6.705547 27 C 8.711355 9.629399 9.397462 8.181035 7.086225 28 C 10.088236 11.011402 10.762525 9.527816 8.452522 29 C 10.816249 11.836519 11.716782 10.542327 9.389606 30 C 10.267568 11.381455 11.422408 10.346372 9.112504 31 C 8.909768 10.042623 10.138063 9.111296 7.850409 32 H 8.859813 9.423019 9.178436 8.326391 7.691752 33 H 8.965874 10.018758 10.224565 9.407307 8.281569 34 H 5.161876 6.039035 5.864700 4.735505 3.559290 35 H 6.795800 8.059342 8.379485 7.516660 6.144852 36 H 2.916142 4.237656 5.263263 5.278213 4.283551 37 H 1.081002 2.127646 3.379901 3.861484 3.391662 38 H 2.141450 1.080256 2.149756 3.396616 3.861687 39 H 3.860971 3.396955 2.148863 1.080315 2.142152 40 H 3.384470 3.861223 3.385782 2.138434 1.079797 41 H 8.297472 9.103398 8.738235 7.465161 6.467999 42 H 11.891448 12.903209 12.758009 11.564088 10.430502 43 H 10.972655 12.136868 12.263512 11.238015 9.974246 44 H 6.688026 7.863573 8.214859 7.471914 6.225714 45 H 5.276176 6.330568 6.569916 5.821068 4.656943 46 H 6.378098 7.351726 7.219080 6.058848 4.838088 47 H 6.761570 7.902693 8.040248 7.066856 5.765449 48 H 7.788490 8.875654 8.857938 7.737319 6.466808 26 27 28 29 30 26 C 0.000000 27 C 1.390843 0.000000 28 C 2.398656 1.382612 0.000000 29 C 2.816027 2.424465 1.382412 0.000000 30 C 2.437074 2.783414 2.377692 1.387731 0.000000 31 C 1.389658 2.373258 2.711950 2.385199 1.380110 32 H 5.183494 5.182825 5.782357 6.348294 6.342702 33 H 3.340239 4.224860 4.646638 4.370501 3.508224 34 H 3.183016 3.590407 4.972397 5.854282 5.615973 35 H 2.705438 3.936474 4.874058 4.942966 4.030483 36 H 7.235968 8.264005 9.534047 9.935016 9.104295 37 H 8.304200 9.142911 10.501426 11.113280 10.441475 38 H 10.027494 10.649640 12.032242 12.824587 12.320965 39 H 8.147534 8.229558 9.529038 10.638374 10.582109 40 H 5.892441 6.152752 7.500107 8.492490 8.311953 41 H 2.140567 1.078112 2.142557 3.396468 3.861432 42 H 3.895370 3.394929 2.139103 1.079619 2.158967 43 H 3.399962 3.862727 3.372343 2.159775 1.079916 44 H 2.887010 4.182730 5.160534 5.220507 4.249728 45 H 3.444928 4.433608 5.670267 6.125476 5.452999 46 H 3.359185 3.616831 4.722794 5.487916 5.324354 47 H 3.998258 4.617604 5.529447 5.916084 5.449252 48 H 2.664537 3.043434 3.801000 4.218032 3.951748 31 32 33 34 35 31 C 0.000000 32 H 5.784926 0.000000 33 H 2.897889 4.150035 0.000000 34 H 4.418031 5.319475 5.200113 0.000000 35 H 2.795799 7.020206 4.412447 3.510863 0.000000 36 H 7.755274 9.303815 8.052708 5.284456 5.196719 37 H 9.066083 9.275684 9.017926 5.699309 6.814724 38 H 10.967980 10.217531 10.811876 7.063299 8.930254 39 H 9.418686 8.366565 9.793590 5.001660 8.048072 40 H 7.106833 7.202851 7.770116 2.753669 5.593353 41 H 3.357589 5.080158 4.917398 3.149792 4.415068 42 H 3.376613 7.039591 5.143386 6.903033 5.941015 43 H 2.128566 7.028481 3.755591 6.533559 4.520535 44 H 2.960267 5.149505 2.562769 3.526832 2.457737 45 H 4.132077 4.662042 3.720873 2.376759 3.251339 46 H 4.351160 7.430381 6.361097 2.581166 3.053565 47 H 4.501220 8.586114 6.690167 3.872759 2.513861 48 H 3.199962 7.619246 5.749623 3.675967 2.478450 36 37 38 39 40 36 H 0.000000 37 H 2.283529 0.000000 38 H 4.694988 2.453448 0.000000 39 H 6.291110 4.941749 4.287088 0.000000 40 H 4.752823 4.282705 4.941461 2.469766 0.000000 41 H 8.189368 8.841181 10.147767 7.409345 5.483208 42 H 10.990034 12.191783 13.895920 11.621786 9.513967 43 H 9.595161 11.060936 13.042082 11.528004 9.219982 44 H 5.530438 6.675780 8.660047 8.024361 5.823719 45 H 4.820596 5.442222 7.169102 6.360978 4.323197 46 H 5.807043 6.822090 8.376488 6.278661 3.953188 47 H 5.430802 6.959982 8.834549 7.472894 5.096813 48 H 6.718917 8.081142 9.867301 7.989635 5.618389 41 42 43 44 45 41 H 0.000000 42 H 4.275929 0.000000 43 H 4.940800 2.519933 0.000000 44 H 4.640669 6.229934 4.702389 0.000000 45 H 4.474394 7.182396 6.118840 1.768791 0.000000 46 H 3.382025 6.440493 6.187212 4.648653 4.319715 47 H 4.731608 6.820512 6.074858 4.775411 4.899776 48 H 3.324451 5.108102 4.707136 4.427836 4.770884 46 47 48 46 H 0.000000 47 H 1.770494 0.000000 48 H 1.767593 1.767883 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393421 0.0703520 0.0656438 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.7055577622 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.6657352150 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65150.chk" B after Tr= -0.000023 -0.000016 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= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2535 467. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 1270 227. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54787844 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 -0.000000303 0.000000531 -0.000000612 2 9 0.000000991 0.000001056 0.000000248 3 9 0.000001065 0.000000742 0.000000410 4 8 0.000000122 -0.000000034 0.000000096 5 7 0.000000641 0.000000183 0.000000639 6 7 0.000000839 -0.000000590 0.000000908 7 7 0.000001165 -0.000000231 0.000001167 8 7 -0.000000511 -0.000000060 -0.000000287 9 7 -0.000002061 -0.000002261 -0.000000486 10 6 0.000000998 -0.000000545 0.000001329 11 6 0.000001032 0.000000063 0.000001025 12 6 0.000000411 -0.000000054 0.000000337 13 6 0.000000311 0.000000584 0.000000090 14 6 0.000000163 0.000000581 -0.000000308 15 6 -0.000000033 0.000000863 -0.000000515 16 6 -0.000000241 0.000000370 -0.000000464 17 6 -0.000000535 0.000000027 -0.000000655 18 6 -0.000000735 -0.000000282 -0.000000443 19 6 -0.000001978 -0.000001982 -0.000000631 20 6 -0.000001046 -0.000000636 -0.000000582 21 6 -0.000001184 -0.000000914 -0.000000618 22 6 -0.000001392 -0.000001359 -0.000000618 23 6 -0.000001643 -0.000001414 -0.000000529 24 6 -0.000001446 -0.000001247 -0.000000439 25 6 -0.000001069 -0.000000922 -0.000000368 26 6 0.000000731 0.000000582 0.000000197 27 6 0.000000698 0.000000552 0.000000294 28 6 0.000000847 0.000000908 0.000000477 29 6 0.000001366 0.000001159 0.000000443 30 6 0.000001311 0.000001226 0.000000430 31 6 0.000000952 0.000000992 0.000000283 32 1 0.000001033 -0.000000811 0.000001414 33 1 0.000001385 0.000000421 0.000000949 34 1 -0.000000141 -0.000000134 -0.000000052 35 1 0.000000290 0.000000897 -0.000000262 36 1 -0.000000843 -0.000000057 -0.000000723 37 1 -0.000001217 -0.000000734 -0.000000605 38 1 -0.000001682 -0.000001499 -0.000000650 39 1 -0.000001444 -0.000001405 -0.000000407 40 1 -0.000000922 -0.000000670 -0.000000444 41 1 0.000000457 0.000000318 0.000000238 42 1 0.000001538 0.000001382 0.000000575 43 1 0.000001509 0.000001521 0.000000466 44 1 0.000000636 0.000000364 0.000000320 45 1 0.000000246 -0.000000122 0.000000280 46 1 -0.000000266 0.000000570 -0.000000588 47 1 -0.000000246 0.000001025 -0.000000835 48 1 0.000000200 0.000001047 -0.000000492 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002261 RMS 0.000000861 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 0.000000044 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= -2.73D-11 DEPred=-1.89D-11 R= 1.44D+00 Trust test= 1.44D+00 RLast= 1.35D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 Eigenvalues --- 0.00173 0.00196 0.00310 0.00371 0.00691 Eigenvalues --- 0.00860 0.01142 0.01376 0.01700 0.01776 Eigenvalues --- 0.01839 0.01878 0.01945 0.02113 0.02127 Eigenvalues --- 0.02183 0.02194 0.02222 0.02231 0.02237 Eigenvalues --- 0.02247 0.02257 0.02267 0.02281 0.02296 Eigenvalues --- 0.02310 0.02319 0.02320 0.02335 0.02404 Eigenvalues --- 0.02503 0.02589 0.02658 0.03770 0.04565 Eigenvalues --- 0.04861 0.05001 0.05392 0.05463 0.05590 Eigenvalues --- 0.05706 0.06019 0.06601 0.06758 0.07133 Eigenvalues --- 0.07617 0.08081 0.08322 0.09526 0.12798 Eigenvalues --- 0.15292 0.15551 0.15887 0.15922 0.15996 Eigenvalues --- 0.16001 0.16001 0.16003 0.16006 0.16021 Eigenvalues --- 0.16031 0.16130 0.16233 0.16700 0.17182 Eigenvalues --- 0.19021 0.19625 0.20968 0.22059 0.22245 Eigenvalues --- 0.22712 0.23006 0.23139 0.23777 0.24111 Eigenvalues --- 0.24488 0.24647 0.24897 0.25001 0.25008 Eigenvalues --- 0.25607 0.25786 0.26023 0.26425 0.27438 Eigenvalues --- 0.29720 0.29863 0.30634 0.30965 0.32535 Eigenvalues --- 0.33769 0.34294 0.34803 0.34988 0.35047 Eigenvalues --- 0.35136 0.35329 0.35526 0.35894 0.35955 Eigenvalues --- 0.35992 0.36022 0.36034 0.36084 0.36179 Eigenvalues --- 0.36504 0.36575 0.36637 0.37341 0.38356 Eigenvalues --- 0.39233 0.41306 0.41933 0.42929 0.43212 Eigenvalues --- 0.43499 0.44250 0.46140 0.46472 0.47200 Eigenvalues --- 0.47266 0.47540 0.48007 0.48353 0.48635 Eigenvalues --- 0.48856 0.50051 0.51082 0.52332 0.52822 Eigenvalues --- 0.53079 0.53695 0.54955 0.56202 0.60955 Eigenvalues --- 0.64658 0.68365 1.29424 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 229 228 227 226 225 224 223 222 221 220 RFO step: Lambda=-4.05630970D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.43647 0.56353 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002633 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27545 -0.00000 -0.00000 0.00000 0.00000 3.27545 R2 3.23734 0.00000 0.00000 0.00000 0.00000 3.23734 R3 2.56532 -0.00000 -0.00000 -0.00000 -0.00000 2.56532 R4 2.53478 0.00000 0.00000 0.00000 0.00000 2.53478 R5 2.65006 0.00000 0.00000 0.00000 0.00000 2.65006 R6 1.83392 -0.00000 0.00000 -0.00000 -0.00000 1.83392 R7 2.54774 0.00000 0.00000 -0.00000 0.00000 2.54775 R8 2.54093 -0.00000 -0.00000 -0.00000 -0.00000 2.54093 R9 2.72097 0.00000 0.00000 0.00000 0.00000 2.72097 R10 2.49165 -0.00000 -0.00000 -0.00000 -0.00000 2.49165 R11 2.56303 0.00000 0.00000 0.00000 0.00000 2.56303 R12 2.48691 -0.00000 0.00000 0.00000 0.00000 2.48691 R13 2.45779 0.00000 0.00000 -0.00000 0.00000 2.45779 R14 2.60049 -0.00000 -0.00000 -0.00000 -0.00000 2.60049 R15 2.18994 0.00000 -0.00000 0.00000 -0.00000 2.18994 R16 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R17 2.03596 -0.00000 -0.00000 -0.00000 -0.00000 2.03596 R18 2.92436 -0.00000 -0.00000 0.00000 -0.00000 2.92436 R19 2.05397 -0.00000 0.00000 0.00000 0.00000 2.05397 R20 2.05527 -0.00000 0.00000 -0.00000 0.00000 2.05527 R21 2.95011 0.00000 0.00000 0.00000 0.00000 2.95011 R22 2.86655 -0.00000 -0.00000 -0.00000 -0.00000 2.86655 R23 2.88940 -0.00000 -0.00000 -0.00000 -0.00000 2.88940 R24 2.83308 0.00000 -0.00000 -0.00000 -0.00000 2.83308 R25 2.06002 0.00000 -0.00000 0.00000 -0.00000 2.06002 R26 2.05621 -0.00000 -0.00000 -0.00000 -0.00000 2.05621 R27 2.05719 0.00000 0.00000 0.00000 0.00000 2.05719 R28 2.05700 0.00000 0.00000 -0.00000 0.00000 2.05700 R29 2.58350 -0.00000 -0.00000 0.00000 -0.00000 2.58350 R30 2.03345 0.00000 0.00000 0.00000 0.00000 2.03345 R31 2.77062 -0.00000 -0.00000 -0.00000 -0.00000 2.77062 R32 2.69817 -0.00000 0.00000 -0.00000 0.00000 2.69817 R33 2.64210 -0.00000 -0.00000 -0.00000 -0.00000 2.64210 R34 2.64100 -0.00000 -0.00000 -0.00000 -0.00000 2.64100 R35 2.61008 -0.00000 0.00000 0.00000 0.00000 2.61008 R36 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 R37 2.64216 -0.00000 -0.00000 -0.00000 -0.00000 2.64216 R38 2.04139 -0.00000 -0.00000 -0.00000 -0.00000 2.04139 R39 2.63992 -0.00000 0.00000 -0.00000 0.00000 2.63992 R40 2.61246 -0.00000 -0.00000 -0.00000 -0.00000 2.61246 R41 2.04150 -0.00000 -0.00000 -0.00000 -0.00000 2.04150 R42 2.04052 0.00000 0.00000 -0.00000 0.00000 2.04052 R43 2.62831 -0.00000 -0.00000 -0.00000 -0.00000 2.62831 R44 2.62607 0.00000 0.00000 -0.00000 0.00000 2.62607 R45 2.61276 -0.00000 0.00000 -0.00000 0.00000 2.61276 R46 2.03734 -0.00000 -0.00000 -0.00000 -0.00000 2.03734 R47 2.61238 -0.00000 -0.00000 0.00000 -0.00000 2.61238 R48 2.62243 -0.00000 0.00000 0.00000 0.00000 2.62243 R49 2.04018 -0.00000 -0.00000 0.00000 -0.00000 2.04018 R50 2.60803 -0.00000 -0.00000 0.00000 -0.00000 2.60803 R51 2.04074 0.00000 0.00000 0.00000 0.00000 2.04075 A1 1.56128 -0.00000 0.00000 -0.00000 0.00000 1.56128 A2 1.86094 -0.00000 0.00000 0.00000 0.00000 1.86094 A3 1.91584 0.00000 0.00000 0.00000 0.00000 1.91584 A4 2.12337 -0.00000 -0.00000 -0.00000 -0.00000 2.12337 A5 2.24138 -0.00000 -0.00000 -0.00000 -0.00000 2.24138 A6 1.78269 -0.00000 -0.00000 0.00000 -0.00000 1.78269 A7 1.78443 0.00000 0.00000 0.00000 0.00000 1.78443 A8 1.95915 0.00000 -0.00000 0.00000 -0.00000 1.95915 A9 2.01394 -0.00000 0.00000 -0.00000 0.00000 2.01394 A10 2.12032 0.00000 -0.00000 0.00000 -0.00000 2.12032 A11 2.14890 0.00000 0.00000 -0.00000 0.00000 2.14890 A12 1.92785 -0.00000 -0.00000 -0.00000 -0.00000 1.92785 A13 2.13772 0.00000 0.00000 0.00000 0.00000 2.13772 A14 2.21756 -0.00000 -0.00000 -0.00000 -0.00000 2.21756 A15 1.97336 0.00000 0.00000 0.00000 0.00000 1.97336 A16 1.88252 -0.00000 -0.00000 -0.00000 -0.00000 1.88252 A17 1.88178 -0.00000 -0.00000 -0.00000 -0.00000 1.88178 A18 1.92858 -0.00000 -0.00000 0.00000 -0.00000 1.92858 A19 1.89594 -0.00000 -0.00000 -0.00000 -0.00000 1.89594 A20 1.90001 0.00000 0.00000 0.00000 0.00000 1.90001 A21 1.91750 0.00000 -0.00000 -0.00000 -0.00000 1.91750 A22 1.92777 0.00000 -0.00000 -0.00000 -0.00000 1.92777 A23 1.86460 -0.00000 0.00000 0.00000 0.00000 1.86460 A24 1.90196 -0.00000 -0.00000 -0.00000 -0.00000 1.90196 A25 1.93874 0.00000 0.00000 0.00000 0.00000 1.93874 A26 1.91326 0.00000 -0.00000 0.00000 0.00000 1.91326 A27 1.93988 0.00000 -0.00000 -0.00000 -0.00000 1.93988 A28 1.91813 -0.00000 -0.00000 -0.00000 -0.00000 1.91813 A29 1.87935 -0.00000 0.00000 -0.00000 0.00000 1.87935 A30 1.91655 -0.00000 0.00000 0.00000 0.00000 1.91655 A31 1.91307 0.00000 0.00000 0.00000 0.00000 1.91307 A32 1.89601 0.00000 0.00000 -0.00000 0.00000 1.89601 A33 1.91589 0.00000 0.00000 0.00000 0.00000 1.91589 A34 1.92905 -0.00000 -0.00000 0.00000 -0.00000 1.92905 A35 1.92775 0.00000 0.00000 -0.00000 0.00000 1.92775 A36 1.89987 -0.00000 -0.00000 -0.00000 -0.00000 1.89987 A37 1.89543 -0.00000 -0.00000 0.00000 -0.00000 1.89542 A38 1.89522 0.00000 0.00000 -0.00000 0.00000 1.89522 A39 1.98525 -0.00000 0.00000 -0.00000 0.00000 1.98525 A40 2.14614 0.00000 0.00000 -0.00000 0.00000 2.14614 A41 2.15178 0.00000 -0.00000 0.00000 -0.00000 2.15178 A42 1.92914 0.00000 -0.00000 -0.00000 -0.00000 1.92914 A43 2.10859 0.00000 0.00000 -0.00000 0.00000 2.10859 A44 2.24521 -0.00000 -0.00000 0.00000 -0.00000 2.24521 A45 1.98990 0.00000 0.00000 -0.00000 0.00000 1.98991 A46 2.08527 0.00000 0.00000 0.00000 0.00000 2.08527 A47 2.20796 -0.00000 -0.00000 -0.00000 -0.00000 2.20796 A48 2.11620 -0.00000 -0.00000 -0.00000 -0.00000 2.11620 A49 2.09149 0.00000 -0.00000 0.00000 -0.00000 2.09149 A50 2.07549 0.00000 0.00000 -0.00000 0.00000 2.07549 A51 2.10841 -0.00000 -0.00000 -0.00000 -0.00000 2.10841 A52 2.09659 -0.00000 -0.00000 0.00000 -0.00000 2.09659 A53 2.07805 0.00000 0.00000 -0.00000 0.00000 2.07806 A54 2.09106 -0.00000 -0.00000 0.00000 -0.00000 2.09106 A55 2.10181 0.00000 0.00000 -0.00000 0.00000 2.10181 A56 2.09028 0.00000 0.00000 0.00000 0.00000 2.09028 A57 2.09400 0.00000 0.00000 -0.00000 0.00000 2.09400 A58 2.09695 -0.00000 -0.00000 0.00000 -0.00000 2.09695 A59 2.09222 0.00000 0.00000 -0.00000 0.00000 2.09222 A60 2.09169 0.00000 -0.00000 0.00000 -0.00000 2.09169 A61 2.09049 -0.00000 -0.00000 0.00000 -0.00000 2.09049 A62 2.10100 0.00000 0.00000 -0.00000 0.00000 2.10100 A63 2.10747 -0.00000 -0.00000 0.00000 -0.00000 2.10747 A64 2.08015 -0.00000 -0.00000 0.00000 -0.00000 2.08015 A65 2.09555 0.00000 0.00000 -0.00000 0.00000 2.09555 A66 2.10180 0.00000 0.00000 -0.00000 0.00000 2.10180 A67 2.13590 -0.00000 -0.00000 0.00000 -0.00000 2.13590 A68 2.04547 0.00000 0.00000 0.00000 0.00000 2.04547 A69 2.08975 -0.00000 -0.00000 0.00000 -0.00000 2.08975 A70 2.08893 0.00000 0.00000 0.00000 0.00000 2.08893 A71 2.10449 0.00000 0.00000 -0.00000 0.00000 2.10449 A72 2.07042 -0.00000 -0.00000 0.00000 -0.00000 2.07042 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0.00000 0.00000 -0.90578 D7 -2.98557 0.00000 0.00000 0.00000 0.00000 -2.98556 D8 0.00637 0.00000 0.00000 -0.00000 0.00000 0.00637 D9 3.07666 0.00000 -0.00000 0.00000 -0.00000 3.07665 D10 -0.00848 0.00000 -0.00000 0.00000 0.00000 -0.00848 D11 -3.13962 -0.00000 -0.00000 0.00000 -0.00000 -3.13962 D12 -3.07259 0.00000 0.00000 -0.00000 0.00000 -3.07259 D13 0.07945 -0.00000 0.00000 -0.00000 0.00000 0.07945 D14 -1.38410 -0.00000 0.00000 -0.00000 0.00000 -1.38410 D15 2.76128 -0.00000 0.00000 -0.00000 0.00000 2.76128 D16 0.71209 0.00000 0.00000 -0.00000 0.00000 0.71209 D17 1.67181 -0.00000 -0.00000 0.00000 -0.00000 1.67181 D18 -0.46600 -0.00000 -0.00000 0.00000 -0.00000 -0.46600 D19 -2.51518 0.00000 -0.00000 0.00000 -0.00000 -2.51518 D20 -0.00246 -0.00000 -0.00000 -0.00000 -0.00000 -0.00246 D21 3.13093 -0.00000 -0.00000 0.00000 -0.00000 3.13092 D22 -0.00239 0.00000 0.00000 0.00000 0.00000 -0.00238 D23 -3.13562 0.00000 0.00000 0.00000 0.00000 -3.13562 D24 0.00638 -0.00000 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000166 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-2.162613D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901149 8.086285 6.690734 2 9 0 -1.728370 11.014381 3.034128 3 9 0 2.309235 9.219945 -0.088455 4 8 0 1.183025 8.321560 4.465791 5 7 0 1.082102 11.276534 4.991512 6 7 0 2.353300 11.065667 5.388070 7 7 0 2.189110 12.999839 4.228909 8 7 0 -0.473191 7.322537 6.508629 9 7 0 3.562757 4.012994 12.045126 10 6 0 2.973046 12.125790 4.907897 11 6 0 1.006464 12.426897 4.299481 12 6 0 0.044187 10.308588 5.234527 13 6 0 0.064050 9.132851 4.228538 14 6 0 -1.251567 8.307417 4.386443 15 6 0 -1.243534 7.077579 3.477986 16 6 0 -1.419508 7.883121 5.814510 17 6 0 -2.169789 7.365899 8.062213 18 6 0 -0.873569 7.026030 7.791394 19 6 0 2.812861 4.525973 11.325766 20 6 0 0.072005 6.389152 8.713280 21 6 0 -0.186728 6.321754 10.085615 22 6 0 0.705725 5.710489 10.944438 23 6 0 1.886739 5.156824 10.440906 24 6 0 2.159057 5.225006 9.072416 25 6 0 1.257278 5.835932 8.221094 26 6 0 0.181201 9.636755 2.802573 27 6 0 1.215630 9.197573 1.983111 28 6 0 1.303583 9.659260 0.682832 29 6 0 0.394441 10.553037 0.148337 30 6 0 -0.638784 11.002663 0.958324 31 6 0 -0.723226 10.538855 2.255420 32 1 0 4.028620 12.277118 5.059659 33 1 0 0.081379 12.794392 3.887266 34 1 0 1.035049 7.887699 5.321171 35 1 0 -2.084294 8.956772 4.115793 36 1 0 -2.728246 7.215777 8.969675 37 1 0 -1.085719 6.764851 10.490641 38 1 0 0.501052 5.664428 12.004127 39 1 0 3.072599 4.797668 8.685242 40 1 0 1.460722 5.884187 7.161734 41 1 0 1.945489 8.504568 2.369602 42 1 0 0.500682 10.889587 -0.871968 43 1 0 -1.373828 11.707989 0.599933 44 1 0 -0.910521 10.826673 5.195703 45 1 0 0.187956 9.910934 6.236566 46 1 0 -0.383980 6.452760 3.711918 47 1 0 -2.151514 6.493595 3.618076 48 1 0 -1.181185 7.376828 2.433268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829071 0.000000 3 F 8.625004 5.410432 0.000000 4 O 4.656845 4.216297 4.776672 0.000000 5 N 5.378786 3.434942 5.616181 3.003072 0.000000 6 N 6.179230 4.712080 5.779357 3.122542 1.348209 7 N 7.490950 4.551504 5.739483 4.791097 2.185591 8 N 2.551755 5.222771 7.406994 2.813234 4.511615 9 N 9.329700 12.578296 13.263010 9.037322 10.424305 10 C 7.348624 5.181655 5.817914 4.227505 2.074583 11 C 6.310978 3.328008 5.588894 4.112496 1.344604 12 C 3.966633 2.912362 5.886402 2.415820 1.439876 13 C 3.993760 2.859988 4.866710 1.402351 2.492778 14 C 2.842495 3.063290 5.791091 2.435926 3.824628 15 C 3.753255 3.991301 5.470959 2.900247 5.032948 16 C 1.733293 4.198893 7.108841 2.963857 4.295420 17 C 1.713126 6.227994 9.483277 5.008882 5.941134 18 C 2.539030 6.266515 8.776989 4.119177 5.452593 19 C 8.173692 11.466187 12.351981 8.007628 9.417450 20 C 3.976255 7.542338 9.512578 4.796846 6.225621 21 C 4.691147 8.609347 10.869270 6.120283 7.218702 22 C 6.062009 9.830010 11.688125 7.001313 8.158422 23 C 6.750512 10.111397 11.294021 6.797998 8.233723 24 C 6.282119 9.224417 9.995182 5.635804 7.377981 25 C 4.969770 7.914231 9.033647 4.504017 6.329380 26 C 5.198330 2.365994 3.613904 2.345141 2.879576 27 C 6.351736 3.615600 2.342618 2.632899 3.659288 28 C 7.499927 4.069113 1.341349 4.014318 4.607532 29 C 7.729730 3.612056 2.345132 4.923592 4.944964 30 C 6.817924 2.344418 3.600646 4.775942 4.393525 31 C 5.516382 1.357507 4.053282 3.665506 3.359997 32 H 8.261065 6.232192 6.229421 4.908822 3.112520 33 H 6.238684 2.677961 5.791923 4.642686 2.127133 34 H 4.172385 4.758486 5.715111 0.970468 3.405157 35 H 2.838189 2.351687 6.086712 3.346844 4.021722 36 H 2.445659 7.117574 10.556639 6.066776 6.843557 37 H 4.413759 8.606456 11.378509 6.623395 7.436071 38 H 6.758144 10.679569 12.733491 8.021967 9.000563 39 H 7.104839 9.676358 9.854797 5.813095 7.718901 40 H 4.908869 7.316168 8.025739 3.644998 5.825000 41 H 6.506692 4.498666 2.585754 2.238046 3.911988 42 H 8.753595 4.499093 2.583111 5.962552 5.904929 43 H 7.248952 2.555797 4.497688 5.740231 5.050120 44 H 3.702357 2.318732 6.393022 3.345339 2.052953 45 H 3.616377 3.891722 6.706950 2.579131 2.052930 46 H 4.228225 4.803662 5.417892 2.552693 5.201496 47 H 3.541164 4.577942 6.408559 3.896053 5.934569 48 H 4.646249 3.727229 4.683929 3.257784 5.184090 6 7 8 9 10 6 N 0.000000 7 N 2.260892 0.000000 8 N 4.822419 6.672085 0.000000 9 N 9.773402 11.989309 7.608860 0.000000 10 C 1.318526 1.356297 6.124551 10.821518 0.000000 11 C 2.202711 1.316014 5.755362 11.718507 2.080451 12 C 2.434902 3.585358 3.287479 9.919632 3.462243 13 C 3.212625 4.412423 2.960520 9.977622 4.228649 14 C 4.648254 5.820816 2.465671 10.013751 5.718325 15 C 5.700042 6.886224 3.136595 10.290190 6.731168 16 C 4.954244 6.458874 1.300605 8.866873 6.173874 17 C 6.426326 8.089221 2.300858 7.743878 7.684726 18 C 5.701519 7.599848 1.376120 6.844970 7.008463 19 C 8.845056 11.070720 6.467125 1.158867 9.948463 20 C 6.175041 8.263952 2.455389 5.378910 7.470341 21 C 7.143065 9.194695 3.725380 4.819616 8.395222 22 C 7.890860 10.021646 4.864663 3.500805 9.095970 23 C 7.788663 10.009657 5.071725 2.586678 8.964415 24 C 6.908362 9.160158 4.231002 3.503762 8.101026 25 C 6.047927 8.253934 2.852553 4.823023 7.313238 26 C 3.666688 4.168509 4.417996 11.335184 4.292096 27 C 4.046951 4.522001 5.181523 11.559974 4.496369 28 C 5.021867 4.951595 6.523580 12.887432 5.169338 29 C 5.617358 5.085149 7.186252 13.940731 5.637035 30 C 5.345950 4.762606 6.661579 13.763197 5.468625 31 C 4.422221 4.293344 5.338259 12.521776 4.818342 32 H 2.093362 2.143891 6.849357 10.830952 1.077111 33 H 3.225294 2.145101 6.092641 12.481331 3.138543 34 H 3.441183 5.353398 2.001062 8.161753 4.678466 35 H 5.075270 5.883975 3.315425 10.918079 6.020531 36 H 7.312431 8.950453 3.339673 7.700191 8.550496 37 H 7.507336 9.423845 4.067263 5.621163 8.739580 38 H 8.739361 10.821821 5.822283 3.478930 9.910421 39 H 7.118747 9.376304 4.866748 3.484937 8.244975 40 H 5.548902 7.730751 2.497081 5.636261 6.806211 41 H 3.979534 4.870712 4.937484 10.789140 4.540051 42 H 6.530795 5.772600 8.255028 14.950423 6.406843 43 H 6.101665 5.247177 7.413232 14.648387 6.134201 44 H 3.278208 3.907051 3.767492 10.646644 4.105195 45 H 2.596550 4.192450 2.685317 8.939483 3.798378 46 H 5.619706 7.053532 2.930198 9.537900 6.699497 47 H 6.658083 7.845084 3.443721 10.479573 7.723107 48 H 5.901777 6.797166 4.136758 11.234241 6.777467 11 12 13 14 15 11 C 0.000000 12 C 2.507492 0.000000 13 C 3.426940 1.547503 0.000000 14 C 4.698551 2.530397 1.561129 0.000000 15 C 5.861104 3.896547 2.548969 1.529006 0.000000 16 C 5.369036 2.891656 2.505609 1.499202 2.477742 17 C 7.061192 4.642943 4.775900 3.903956 4.685746 18 C 6.700548 4.260873 4.244028 3.657667 4.329552 19 C 10.726431 8.843494 8.896625 8.886681 9.195253 20 C 7.537188 5.240657 5.257458 4.914581 5.441772 21 C 8.495635 6.283408 6.501577 6.128401 6.734157 22 C 9.452832 7.360927 7.564895 7.319996 7.836865 23 C 9.557507 7.552620 7.597665 7.512106 7.872114 24 C 8.716456 6.711549 6.566847 6.564447 6.804947 25 C 7.673511 5.513242 5.313566 5.206448 5.503892 26 C 3.272107 2.526763 1.516911 2.515673 3.005900 27 C 3.979680 3.630198 2.524335 3.557449 3.574425 28 C 4.563797 4.767140 3.792832 4.698192 4.578839 29 C 4.595424 5.104092 4.332911 5.070867 5.084125 30 C 3.987306 4.385669 3.832032 4.403618 4.703265 31 C 3.276388 3.084967 2.547517 3.130451 3.707536 32 H 3.119893 4.447628 5.127865 6.640190 7.571823 33 H 1.077384 2.827669 3.677451 4.707320 5.882588 34 H 4.652847 2.617254 1.920180 2.505693 3.040652 35 H 4.650623 2.758515 2.158494 1.090113 2.155236 36 H 7.931868 5.585982 5.826703 4.937436 5.690528 37 H 8.646759 6.439060 6.792888 6.298274 7.021398 38 H 10.263917 8.222192 8.525299 8.251435 8.816783 39 H 9.039300 7.172793 6.907054 7.035370 7.137403 40 H 7.155829 5.029515 4.594361 4.575019 4.723048 41 H 4.471115 3.882941 2.718491 3.785193 3.665334 42 H 5.418766 6.151035 5.412202 6.114644 6.041175 43 H 4.457497 5.044655 4.676066 5.090824 5.453517 44 H 2.653066 1.086915 2.180419 2.667933 4.137288 45 H 3.279073 1.087603 2.157068 2.840149 4.205570 46 H 6.161889 4.167622 2.765956 2.155793 1.088097 47 H 6.755828 4.689157 3.499580 2.165697 1.088619 48 H 5.811347 4.236013 2.803073 2.164681 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.425409 0.000000 18 C 2.222775 1.367128 0.000000 19 C 7.717340 6.598693 5.686108 0.000000 20 C 3.586004 2.530526 1.466151 4.220048 0.000000 21 C 4.711682 3.019424 2.496237 3.709493 1.398137 22 C 5.962643 4.395018 3.763842 2.447143 2.416661 23 C 6.306149 5.195538 4.258303 1.427813 2.792236 24 C 5.521382 4.933846 3.752536 2.448201 2.416609 25 C 4.140993 3.756439 2.478202 3.711443 1.397559 26 C 3.835266 6.192557 5.728592 10.280591 6.745022 27 C 4.832324 7.195247 6.543432 10.566938 7.381753 28 C 6.074867 8.472254 7.887049 11.912203 8.757767 29 C 6.521071 8.908566 8.512576 12.927071 9.528911 30 C 5.824398 8.126209 7.909462 12.702173 9.051467 31 C 4.494981 6.773408 6.558168 11.442458 7.717279 32 H 7.039823 8.459059 7.685555 10.041036 7.979467 33 H 5.485208 7.208778 7.030515 11.452467 8.019825 34 H 2.503648 4.249303 3.238410 7.107529 3.831384 35 H 2.116673 4.255869 4.324773 9.777413 5.690272 36 H 3.480403 1.076056 2.205487 6.594700 2.930948 37 H 4.819559 2.726486 2.720139 4.572629 2.154179 38 H 6.850001 5.056390 4.635802 2.664716 3.396908 39 H 6.159558 5.870826 4.619178 2.667142 3.396641 40 H 3.755859 4.023300 2.673797 4.583905 2.142620 41 H 4.855594 7.116031 6.287208 9.838415 6.944579 42 H 7.578585 9.968319 9.584857 13.950859 10.597862 43 H 6.467110 8.670232 8.595819 13.570305 9.808510 44 H 3.050654 4.666861 4.602593 9.546730 5.747199 45 H 2.621850 3.920351 3.444850 7.860527 4.307030 46 H 2.745750 4.790407 4.148549 8.479562 5.022508 47 H 2.700174 4.528974 4.396956 9.376835 5.560221 48 H 3.427233 5.715110 5.378402 10.156588 6.479548 21 22 23 24 25 21 C 0.000000 22 C 1.381194 0.000000 23 C 2.404696 1.398172 0.000000 24 C 2.780672 2.419160 1.396986 0.000000 25 C 2.407824 2.781466 2.405197 1.382456 0.000000 26 C 8.010450 9.054318 9.017915 7.917474 6.705563 27 C 8.711343 9.629390 9.397465 8.181051 7.086240 28 C 10.088225 11.011393 10.762528 9.527831 8.452537 29 C 10.816237 11.836510 11.716785 10.542342 9.389621 30 C 10.267555 11.381445 11.422411 10.346387 9.112519 31 C 8.909755 10.042613 10.138066 9.111312 7.850424 32 H 8.859783 9.422997 9.178457 8.326450 7.691807 33 H 8.965849 10.018741 10.224577 9.407345 8.281604 34 H 5.161864 6.039026 5.864703 4.735522 3.559310 35 H 6.795796 8.059340 8.379485 7.516663 6.144856 36 H 2.916146 4.237657 5.263259 5.278206 4.283544 37 H 1.081002 2.127647 3.379901 3.861484 3.391662 38 H 2.141451 1.080256 2.149756 3.396617 3.861688 39 H 3.860971 3.396955 2.148863 1.080315 2.142152 40 H 3.384470 3.861223 3.385782 2.138434 1.079798 41 H 8.297462 9.103390 8.738237 7.465176 6.468014 42 H 11.891436 12.903200 12.758012 11.564103 10.430516 43 H 10.972642 12.136858 12.263516 11.238030 9.974260 44 H 6.688004 7.863558 8.214865 7.471940 6.225740 45 H 5.276151 6.330552 6.569924 5.821100 4.656978 46 H 6.378093 7.351719 7.219065 6.058825 4.838065 47 H 6.761581 7.902700 8.040240 7.066836 5.765429 48 H 7.788487 8.875649 8.857926 7.737302 6.466792 26 27 28 29 30 26 C 0.000000 27 C 1.390842 0.000000 28 C 2.398655 1.382612 0.000000 29 C 2.816027 2.424465 1.382412 0.000000 30 C 2.437074 2.783414 2.377692 1.387731 0.000000 31 C 1.389658 2.373258 2.711950 2.385199 1.380110 32 H 5.183492 5.182823 5.782355 6.348291 6.342700 33 H 3.340238 4.224859 4.646636 4.370499 3.508222 34 H 3.183017 3.590407 4.972396 5.854282 5.615973 35 H 2.705438 3.936473 4.874056 4.942964 4.030482 36 H 7.235963 8.264003 9.534045 9.935012 9.104290 37 H 8.304174 9.142888 10.501404 11.113256 10.441449 38 H 10.027477 10.649625 12.032226 12.824571 12.320948 39 H 8.147561 8.229584 9.529064 10.638400 10.582136 40 H 5.892472 6.152782 7.500135 8.492517 8.311980 41 H 2.140567 1.078112 2.142557 3.396468 3.861432 42 H 3.895370 3.394929 2.139103 1.079619 2.158967 43 H 3.399962 3.862728 3.372343 2.159775 1.079916 44 H 2.887011 4.182730 5.160534 5.220508 4.249729 45 H 3.444928 4.433607 5.670266 6.125476 5.453000 46 H 3.359191 3.616839 4.722803 5.487925 5.324362 47 H 3.998257 4.617604 5.529447 5.916083 5.449250 48 H 2.664536 3.043432 3.800999 4.218034 3.951752 31 32 33 34 35 31 C 0.000000 32 H 5.784925 0.000000 33 H 2.897888 4.150035 0.000000 34 H 4.418031 5.319479 5.200116 0.000000 35 H 2.795798 7.020207 4.412447 3.510863 0.000000 36 H 7.755268 9.303796 8.052690 5.284453 5.196720 37 H 9.066057 9.275619 9.017873 5.699286 6.814716 38 H 10.967963 10.217487 10.811843 7.063285 8.930250 39 H 9.418712 8.366660 9.793649 5.001687 8.048078 40 H 7.106862 7.202943 7.770177 2.753711 5.593360 41 H 3.357589 5.080156 4.917397 3.149792 4.415068 42 H 3.376613 7.039588 5.143385 6.903033 5.941013 43 H 2.128565 7.028479 3.755590 6.533559 4.520534 44 H 2.960268 5.149506 2.562770 3.526833 2.457739 45 H 4.132077 4.662042 3.720873 2.376761 3.251341 46 H 4.351167 7.430383 6.361100 2.581161 3.053565 47 H 4.501219 8.586115 6.690165 3.872757 2.513859 48 H 3.199965 7.619242 5.749624 3.675958 2.478452 36 37 38 39 40 36 H 0.000000 37 H 2.283543 0.000000 38 H 4.694992 2.453450 0.000000 39 H 6.291101 4.941749 4.287088 0.000000 40 H 4.752813 4.282704 4.941461 2.469767 0.000000 41 H 8.189367 8.841160 10.147752 7.409372 5.483240 42 H 10.990031 12.191760 13.895903 11.621812 9.513993 43 H 9.595154 11.060909 13.042065 11.528030 9.220009 44 H 5.530421 6.675736 8.660020 8.024402 5.823764 45 H 4.820579 5.442172 7.169073 6.361027 4.323257 46 H 5.807045 6.822091 8.376484 6.278632 3.953154 47 H 5.430818 6.960004 8.834562 7.472864 5.096777 48 H 6.718925 8.081144 9.867299 7.989614 5.618366 41 42 43 44 45 41 H 0.000000 42 H 4.275929 0.000000 43 H 4.940800 2.519933 0.000000 44 H 4.640669 6.229935 4.702390 0.000000 45 H 4.474393 7.182396 6.118840 1.768791 0.000000 46 H 3.382034 6.440503 6.187219 4.648653 4.319713 47 H 4.731610 6.820512 6.074856 4.775410 4.899777 48 H 3.324445 5.108105 4.707141 4.427837 4.770882 46 47 48 46 H 0.000000 47 H 1.770494 0.000000 48 H 1.767593 1.767883 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393424 0.0703519 0.0656439 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.7056519346 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.6658293835 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65150.chk" B after Tr= 0.000013 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= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 3409 3332. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 2.59D-15 for 1270 227. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54787844 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 -0.000000309 0.000000515 -0.000000559 2 9 0.000000983 0.000001055 0.000000248 3 9 0.000000999 0.000000765 0.000000462 4 8 0.000000103 0.000000014 0.000000097 5 7 0.000000804 -0.000000177 0.000000798 6 7 0.000000555 -0.000000439 0.000000827 7 7 0.000001428 -0.000000171 0.000001318 8 7 -0.000000470 -0.000000001 -0.000000460 9 7 -0.000002146 -0.000002251 -0.000000566 10 6 0.000000946 -0.000000496 0.000001186 11 6 0.000001122 0.000000054 0.000000999 12 6 0.000000515 0.000000170 0.000000359 13 6 0.000000330 0.000000305 0.000000100 14 6 0.000000095 0.000000639 -0.000000296 15 6 -0.000000060 0.000000847 -0.000000553 16 6 -0.000000127 0.000000307 -0.000000355 17 6 -0.000000773 0.000000049 -0.000000617 18 6 -0.000000713 -0.000000200 -0.000000609 19 6 -0.000001803 -0.000001986 -0.000000461 20 6 -0.000001003 -0.000000693 -0.000000453 21 6 -0.000001267 -0.000000916 -0.000000553 22 6 -0.000001572 -0.000001313 -0.000000584 23 6 -0.000001571 -0.000001515 -0.000000499 24 6 -0.000001332 -0.000001262 -0.000000483 25 6 -0.000001083 -0.000000827 -0.000000527 26 6 0.000000667 0.000000639 0.000000245 27 6 0.000000705 0.000000555 0.000000282 28 6 0.000001028 0.000000825 0.000000384 29 6 0.000001296 0.000001190 0.000000462 30 6 0.000001290 0.000001259 0.000000408 31 6 0.000000961 0.000001002 0.000000298 32 1 0.000000970 -0.000000824 0.000001399 33 1 0.000001241 0.000000441 0.000000897 34 1 -0.000000137 -0.000000135 -0.000000051 35 1 0.000000309 0.000000903 -0.000000270 36 1 -0.000000848 -0.000000035 -0.000000763 37 1 -0.000001189 -0.000000800 -0.000000618 38 1 -0.000001699 -0.000001529 -0.000000609 39 1 -0.000001383 -0.000001400 -0.000000432 40 1 -0.000000904 -0.000000650 -0.000000423 41 1 0.000000463 0.000000294 0.000000241 42 1 0.000001541 0.000001386 0.000000556 43 1 0.000001522 0.000001518 0.000000460 44 1 0.000000589 0.000000373 0.000000330 45 1 0.000000222 -0.000000145 0.000000289 46 1 -0.000000246 0.000000571 -0.000000575 47 1 -0.000000222 0.000001029 -0.000000834 48 1 0.000000172 0.000001057 -0.000000493 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002251 RMS 0.000000860 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000095 RMS 0.000000025 Search for a local minimum. Step number 230 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 230 DE= 2.96D-11 DEPred=-2.16D-11 R=-1.37D+00 Trust test=-1.37D+00 RLast= 7.61D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 0 Eigenvalues --- 0.00173 0.00196 0.00310 0.00371 0.00691 Eigenvalues --- 0.00860 0.01142 0.01376 0.01700 0.01776 Eigenvalues --- 0.01839 0.01878 0.01945 0.02113 0.02127 Eigenvalues --- 0.02183 0.02194 0.02222 0.02231 0.02237 Eigenvalues --- 0.02247 0.02257 0.02267 0.02281 0.02296 Eigenvalues --- 0.02310 0.02319 0.02320 0.02335 0.02404 Eigenvalues --- 0.02503 0.02589 0.02658 0.03770 0.04565 Eigenvalues --- 0.04861 0.05001 0.05392 0.05463 0.05590 Eigenvalues --- 0.05706 0.06019 0.06601 0.06758 0.07133 Eigenvalues --- 0.07617 0.08081 0.08322 0.09526 0.12798 Eigenvalues --- 0.15292 0.15551 0.15887 0.15922 0.15996 Eigenvalues --- 0.16001 0.16001 0.16003 0.16006 0.16021 Eigenvalues --- 0.16031 0.16130 0.16233 0.16700 0.17182 Eigenvalues --- 0.19021 0.19625 0.20968 0.22059 0.22245 Eigenvalues --- 0.22712 0.23006 0.23139 0.23777 0.24111 Eigenvalues --- 0.24488 0.24647 0.24897 0.25001 0.25008 Eigenvalues --- 0.25607 0.25786 0.26023 0.26425 0.27438 Eigenvalues --- 0.29720 0.29863 0.30634 0.30965 0.32535 Eigenvalues --- 0.33769 0.34294 0.34803 0.34988 0.35047 Eigenvalues --- 0.35136 0.35329 0.35526 0.35894 0.35955 Eigenvalues --- 0.35992 0.36022 0.36034 0.36084 0.36179 Eigenvalues --- 0.36504 0.36575 0.36637 0.37341 0.38356 Eigenvalues --- 0.39233 0.41306 0.41933 0.42929 0.43212 Eigenvalues --- 0.43499 0.44250 0.46140 0.46472 0.47200 Eigenvalues --- 0.47266 0.47540 0.48007 0.48353 0.48635 Eigenvalues --- 0.48856 0.50051 0.51082 0.52332 0.52822 Eigenvalues --- 0.53079 0.53695 0.54955 0.56202 0.60955 Eigenvalues --- 0.64658 0.68365 1.29424 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 230 229 228 227 226 225 224 223 222 221 RFO step: Lambda=-1.17996450D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72891031D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003195 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27545 0.00000 0.00000 0.00000 0.00000 3.27545 R2 3.23734 -0.00000 0.00000 -0.00000 -0.00000 3.23734 R3 2.56532 -0.00000 0.00000 0.00000 0.00000 2.56532 R4 2.53478 -0.00000 0.00000 -0.00000 -0.00000 2.53478 R5 2.65006 -0.00000 0.00000 -0.00000 -0.00000 2.65006 R6 1.83392 -0.00000 0.00000 -0.00000 -0.00000 1.83392 R7 2.54775 -0.00000 0.00000 -0.00000 -0.00000 2.54774 R8 2.54093 0.00000 0.00000 0.00000 0.00000 2.54093 R9 2.72097 -0.00000 0.00000 -0.00000 -0.00000 2.72097 R10 2.49165 -0.00000 0.00000 0.00000 0.00000 2.49165 R11 2.56303 -0.00000 0.00000 -0.00000 -0.00000 2.56303 R12 2.48691 0.00000 0.00000 0.00000 0.00000 2.48691 R13 2.45779 -0.00000 0.00000 -0.00000 -0.00000 2.45779 R14 2.60049 0.00000 0.00000 0.00000 0.00000 2.60049 R15 2.18994 -0.00000 0.00000 -0.00000 -0.00000 2.18994 R16 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R17 2.03596 0.00000 0.00000 0.00000 0.00000 2.03596 R18 2.92436 0.00000 0.00000 0.00000 0.00000 2.92436 R19 2.05397 0.00000 0.00000 0.00000 0.00000 2.05397 R20 2.05527 -0.00000 0.00000 -0.00000 -0.00000 2.05527 R21 2.95011 -0.00000 0.00000 -0.00000 -0.00000 2.95011 R22 2.86655 0.00000 0.00000 0.00000 0.00000 2.86655 R23 2.88940 -0.00000 0.00000 0.00000 0.00000 2.88940 R24 2.83308 0.00000 0.00000 0.00000 0.00000 2.83308 R25 2.06002 0.00000 0.00000 0.00000 0.00000 2.06002 R26 2.05621 0.00000 0.00000 0.00000 0.00000 2.05621 R27 2.05719 -0.00000 0.00000 0.00000 0.00000 2.05719 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58350 0.00000 0.00000 0.00000 0.00000 2.58350 R30 2.03345 -0.00000 0.00000 -0.00000 -0.00000 2.03345 R31 2.77062 0.00000 0.00000 0.00000 0.00000 2.77062 R32 2.69817 0.00000 0.00000 0.00000 0.00000 2.69818 R33 2.64210 0.00000 0.00000 0.00000 0.00000 2.64210 R34 2.64100 0.00000 0.00000 0.00000 0.00000 2.64100 R35 2.61008 0.00000 0.00000 -0.00000 -0.00000 2.61008 R36 2.04280 -0.00000 0.00000 -0.00000 -0.00000 2.04280 R37 2.64216 0.00000 0.00000 0.00000 0.00000 2.64216 R38 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R39 2.63992 0.00000 0.00000 -0.00000 -0.00000 2.63992 R40 2.61246 0.00000 0.00000 0.00000 0.00000 2.61246 R41 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R42 2.04052 -0.00000 0.00000 -0.00000 -0.00000 2.04052 R43 2.62831 0.00000 0.00000 0.00000 0.00000 2.62831 R44 2.62607 0.00000 0.00000 -0.00000 -0.00000 2.62607 R45 2.61276 0.00000 0.00000 -0.00000 -0.00000 2.61276 R46 2.03734 0.00000 0.00000 0.00000 0.00000 2.03734 R47 2.61238 0.00000 0.00000 0.00000 0.00000 2.61238 R48 2.62243 0.00000 0.00000 -0.00000 -0.00000 2.62243 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60803 0.00000 0.00000 0.00000 0.00000 2.60803 R51 2.04075 -0.00000 0.00000 -0.00000 -0.00000 2.04074 A1 1.56128 0.00000 0.00000 -0.00000 -0.00000 1.56128 A2 1.86094 -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 0.000202 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-8.768624D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901160 8.086270 6.690731 2 9 0 -1.728363 11.014392 3.034134 3 9 0 2.309219 9.219928 -0.088462 4 8 0 1.183018 8.321552 4.465787 5 7 0 1.082117 11.276526 4.991510 6 7 0 2.353314 11.065649 5.388066 7 7 0 2.189137 12.999823 4.228906 8 7 0 -0.473194 7.322546 6.508633 9 7 0 3.562771 4.013022 12.045130 10 6 0 2.973067 12.125768 4.907893 11 6 0 1.006487 12.426889 4.299480 12 6 0 0.044195 10.308588 5.234527 13 6 0 0.064047 9.132850 4.228537 14 6 0 -1.251574 8.307425 4.386447 15 6 0 -1.243553 7.077589 3.477986 16 6 0 -1.419513 7.883125 5.814513 17 6 0 -2.169799 7.365882 8.062210 18 6 0 -0.873575 7.026027 7.791395 19 6 0 2.812871 4.525996 11.325770 20 6 0 0.072003 6.389153 8.713282 21 6 0 -0.186756 6.321706 10.085609 22 6 0 0.705701 5.710448 10.944433 23 6 0 1.886745 5.156839 10.440909 24 6 0 2.159088 5.225069 9.072427 25 6 0 1.257305 5.835988 8.221104 26 6 0 0.181197 9.636754 2.802572 27 6 0 1.215621 9.197564 1.983108 28 6 0 1.303573 9.659250 0.682828 29 6 0 0.394435 10.553034 0.148336 30 6 0 -0.638784 11.002667 0.958326 31 6 0 -0.723225 10.538860 2.255422 32 1 0 4.028642 12.277088 5.059653 33 1 0 0.081404 12.794391 3.887266 34 1 0 1.035043 7.887695 5.321170 35 1 0 -2.084298 8.956786 4.115802 36 1 0 -2.728259 7.215754 8.969668 37 1 0 -1.085772 6.764757 10.490631 38 1 0 0.501008 5.664348 12.004117 39 1 0 3.072653 4.797775 8.685258 40 1 0 1.460768 5.884280 7.161749 41 1 0 1.945476 8.504553 2.369596 42 1 0 0.500675 10.889582 -0.871970 43 1 0 -1.373824 11.707998 0.599937 44 1 0 -0.910508 10.826680 5.195705 45 1 0 0.187963 9.910932 6.236565 46 1 0 -0.384000 6.452766 3.711909 47 1 0 -2.151534 6.493607 3.618082 48 1 0 -1.181212 7.376840 2.433268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829085 0.000000 3 F 8.625004 5.410433 0.000000 4 O 4.656850 4.216297 4.776672 0.000000 5 N 5.378809 3.434943 5.616181 3.003071 0.000000 6 N 6.179250 4.712081 5.779360 3.122541 1.348208 7 N 7.490975 4.551507 5.739486 4.791096 2.185591 8 N 2.551755 5.222770 7.406993 2.813231 4.511608 9 N 9.329702 12.578289 13.263006 9.037317 10.424283 10 C 7.348646 5.181657 5.817918 4.227504 2.074583 11 C 6.311003 3.328010 5.588895 4.112495 1.344605 12 C 3.966654 2.912362 5.886402 2.415821 1.439876 13 C 3.993768 2.859989 4.866710 1.402351 2.492777 14 C 2.842494 3.063291 5.791090 2.435926 3.824628 15 C 3.753243 3.991299 5.470956 2.900249 5.032948 16 C 1.733293 4.198897 7.108840 2.963857 4.295423 17 C 1.713126 6.228005 9.483277 5.008887 5.941152 18 C 2.539031 6.266519 8.776989 4.119178 5.452598 19 C 8.173694 11.466182 12.351978 8.007623 9.417431 20 C 3.976256 7.542339 9.512577 4.796846 6.225618 21 C 4.691147 8.609365 10.869283 6.120299 7.218734 22 C 6.062009 9.830022 11.688135 7.001325 8.158444 23 C 6.750514 10.111393 11.294018 6.797995 8.233708 24 C 6.282121 9.224398 9.995165 5.635783 7.377931 25 C 4.969772 7.914212 9.033630 4.503993 6.329330 26 C 5.198337 2.365994 3.613904 2.345140 2.879576 27 C 6.351739 3.615600 2.342618 2.632899 3.659288 28 C 7.499930 4.069114 1.341349 4.014317 4.607533 29 C 7.729735 3.612056 2.345132 4.923592 4.944965 30 C 6.817932 2.344418 3.600646 4.775942 4.393526 31 C 5.516391 1.357507 4.053282 3.665505 3.359998 32 H 8.261086 6.232194 6.229426 4.908820 3.112520 33 H 6.238710 2.677962 5.791922 4.642685 2.127133 34 H 4.172389 4.758486 5.715111 0.970468 3.405153 35 H 2.838190 2.351689 6.086713 3.346844 4.021721 36 H 2.445658 7.117585 10.556639 6.066780 6.843579 37 H 4.413759 8.606490 11.378534 6.623425 7.436137 38 H 6.758144 10.679591 12.733509 8.021988 9.000604 39 H 7.104841 9.676327 9.854768 5.813060 7.718822 40 H 4.908873 7.316134 8.025708 3.644949 5.824914 41 H 6.506693 4.498666 2.585754 2.238045 3.911988 42 H 8.753599 4.499093 2.583111 5.962552 5.904930 43 H 7.248961 2.555797 4.497688 5.740231 5.050121 44 H 3.702384 2.318731 6.393021 3.345340 2.052953 45 H 3.616399 3.891722 6.706951 2.579132 2.052930 46 H 4.228216 4.803657 5.417881 2.552692 5.201493 47 H 3.541142 4.577944 6.408558 3.896052 5.934569 48 H 4.646236 3.727224 4.683931 3.257790 5.184092 6 7 8 9 10 6 N 0.000000 7 N 2.260892 0.000000 8 N 4.822410 6.672078 0.000000 9 N 9.773374 11.989279 7.608861 0.000000 10 C 1.318526 1.356297 6.124542 10.821485 0.000000 11 C 2.202711 1.316014 5.755356 11.718483 2.080451 12 C 2.434902 3.585358 3.287473 9.919619 3.462243 13 C 3.212625 4.412424 2.960517 9.977616 4.228649 14 C 4.648254 5.820817 2.465672 10.013753 5.718325 15 C 5.700042 6.886225 3.136603 10.290203 6.731168 16 C 4.954245 6.458877 1.300604 8.866873 6.173875 17 C 6.426342 8.089241 2.300858 7.743881 7.684744 18 C 5.701521 7.599853 1.376120 6.844971 7.008465 19 C 8.845031 11.070693 6.467126 1.158867 9.948433 20 C 6.175035 8.263947 2.455389 5.378911 7.470335 21 C 7.143099 9.194731 3.725384 4.819616 8.395258 22 C 7.890883 10.021670 4.864666 3.500805 9.095993 23 C 7.788643 10.009636 5.071725 2.586678 8.964392 24 C 6.908300 9.160097 4.230999 3.503762 8.100959 25 C 6.047867 8.253877 2.852549 4.823024 7.313176 26 C 3.666689 4.168511 4.417994 11.335179 4.292097 27 C 4.046953 4.522004 5.181522 11.559969 4.496372 28 C 5.021870 4.951598 6.523579 12.887427 5.169341 29 C 5.617361 5.085153 7.186251 13.940725 5.637039 30 C 5.345952 4.762610 6.661578 13.763191 5.468628 31 C 4.422223 4.293347 5.338258 12.521769 4.818345 32 H 2.093362 2.143891 6.849347 10.830914 1.077111 33 H 3.225294 2.145101 6.092637 12.481310 3.138543 34 H 3.441178 5.353393 2.001060 8.161749 4.678460 35 H 5.075269 5.883977 3.315424 10.918078 6.020531 36 H 7.312452 8.950478 3.339673 7.700196 8.550518 37 H 7.507406 9.423920 4.067270 5.621162 8.739655 38 H 8.739406 10.821869 5.822287 3.478930 9.910470 39 H 7.118650 9.376207 4.866744 3.484938 8.244870 40 H 5.548800 7.730656 2.497074 5.636261 6.806106 41 H 3.979536 4.870714 4.937482 10.789136 4.540053 42 H 6.530798 5.772604 8.255027 14.950418 6.406847 43 H 6.101667 5.247182 7.413232 14.648381 6.134205 44 H 3.278208 3.907051 3.767489 10.646632 4.105195 45 H 2.596549 4.192450 2.685310 8.939469 3.798378 46 H 5.619704 7.053529 2.930211 9.537920 6.699494 47 H 6.658083 7.845086 3.443726 10.479586 7.723107 48 H 5.901781 6.797169 4.136766 11.234258 6.777471 11 12 13 14 15 11 C 0.000000 12 C 2.507493 0.000000 13 C 3.426940 1.547503 0.000000 14 C 4.698552 2.530397 1.561129 0.000000 15 C 5.861104 3.896547 2.548969 1.529006 0.000000 16 C 5.369040 2.891659 2.505610 1.499202 2.477742 17 C 7.061212 4.642960 4.775907 3.903956 4.685739 18 C 6.700553 4.260878 4.244030 3.657668 4.329554 19 C 10.726410 8.843482 8.896620 8.886682 9.195266 20 C 7.537185 5.240656 5.257458 4.914582 5.441778 21 C 8.495668 6.283435 6.501593 6.128406 6.734156 22 C 9.452855 7.360945 7.564907 7.320000 7.836868 23 C 9.557491 7.552611 7.597661 7.512107 7.872125 24 C 8.716405 6.711513 6.566826 6.564445 6.804966 25 C 7.673462 5.513205 5.313544 5.206445 5.503911 26 C 3.272108 2.526763 1.516911 2.515673 3.005898 27 C 3.979680 3.630198 2.524335 3.557449 3.574422 28 C 4.563798 4.767141 3.792832 4.698191 4.578835 29 C 4.595425 5.104092 4.332911 5.070867 5.084121 30 C 3.987309 4.385669 3.832032 4.403618 4.703262 31 C 3.276389 3.084967 2.547518 3.130451 3.707533 32 H 3.119892 4.447628 5.127865 6.640190 7.571823 33 H 1.077384 2.827669 3.677451 4.707321 5.882588 34 H 4.652843 2.617252 1.920180 2.505694 3.040658 35 H 4.650624 2.758513 2.158494 1.090114 2.155236 36 H 7.931892 5.586000 5.826710 4.937435 5.690520 37 H 8.646828 6.439114 6.792920 6.298284 7.021392 38 H 10.263961 8.222225 8.525319 8.251442 8.816782 39 H 9.039219 7.172737 6.907021 7.035365 7.137428 40 H 7.155745 5.029450 4.594319 4.575012 4.723077 41 H 4.471115 3.882941 2.718491 3.785192 3.665332 42 H 5.418768 6.151035 5.412202 6.114643 6.041171 43 H 4.457499 5.044655 4.676067 5.090825 5.453514 44 H 2.653066 1.086915 2.180420 2.667934 4.137288 45 H 3.279073 1.087603 2.157068 2.840148 4.205571 46 H 6.161885 4.167622 2.765954 2.155793 1.088097 47 H 6.755829 4.689157 3.499580 2.165697 1.088619 48 H 5.811348 4.236014 2.803076 2.164681 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.425409 0.000000 18 C 2.222775 1.367128 0.000000 19 C 7.717340 6.598695 5.686109 0.000000 20 C 3.586005 2.530527 1.466151 4.220048 0.000000 21 C 4.711686 3.019422 2.496238 3.709493 1.398137 22 C 5.962646 4.395017 3.763842 2.447143 2.416661 23 C 6.306150 5.195540 4.258304 1.427813 2.792237 24 C 5.521381 4.933851 3.752537 2.448201 2.416610 25 C 4.140991 3.756443 2.478203 3.711444 1.397559 26 C 3.835267 6.192562 5.728594 10.280586 6.745022 27 C 4.832323 7.195249 6.543433 10.566934 7.381753 28 C 6.074867 8.472256 7.887050 11.912198 8.757767 29 C 6.521072 8.908570 8.512577 12.927066 9.528911 30 C 5.824400 8.126215 7.909464 12.702168 9.051467 31 C 4.494983 6.773415 6.558170 11.442452 7.717280 32 H 7.039824 8.459076 7.685557 10.041003 7.979459 33 H 5.485213 7.208798 7.030521 11.452449 8.019824 34 H 2.503649 4.249306 3.238411 7.107525 3.831383 35 H 2.116673 4.255869 4.324773 9.777412 5.690271 36 H 3.480403 1.076056 2.205488 6.594705 2.930950 37 H 4.819565 2.726480 2.720140 4.572628 2.154180 38 H 6.850005 5.056388 4.635803 2.664717 3.396908 39 H 6.159555 5.870831 4.619178 2.667142 3.396641 40 H 3.755855 4.023306 2.673798 4.583905 2.142620 41 H 4.855592 7.116032 6.287208 9.838411 6.944578 42 H 7.578586 9.968323 9.584859 13.950854 10.597862 43 H 6.467112 8.670239 8.595822 13.570300 9.808510 44 H 3.050659 4.666881 4.602600 9.546720 5.747200 45 H 2.621852 3.920369 3.444856 7.860514 4.307029 46 H 2.745752 4.790404 4.148556 8.479581 5.022520 47 H 2.700171 4.528959 4.396953 9.376847 5.560223 48 H 3.427233 5.715103 5.378404 10.156604 6.479556 21 22 23 24 25 21 C 0.000000 22 C 1.381194 0.000000 23 C 2.404696 1.398172 0.000000 24 C 2.780672 2.419160 1.396986 0.000000 25 C 2.407823 2.781465 2.405197 1.382456 0.000000 26 C 8.010465 9.054330 9.017911 7.917455 6.705544 27 C 8.711358 9.629401 9.397461 8.181032 7.086221 28 C 10.088239 11.011404 10.762525 9.527813 8.452519 29 C 10.816252 11.836521 11.716782 10.542324 9.389603 30 C 10.267571 11.381457 11.422407 10.346369 9.112501 31 C 8.909771 10.042625 10.138062 9.111293 7.850406 32 H 8.859819 9.423022 9.178430 8.326377 7.691739 33 H 8.965880 10.018762 10.224563 9.407300 8.281562 34 H 5.161879 6.039037 5.864700 4.735502 3.559287 35 H 6.795800 8.059343 8.379485 7.516659 6.144851 36 H 2.916141 4.237655 5.263264 5.278214 4.283552 37 H 1.081002 2.127646 3.379901 3.861484 3.391662 38 H 2.141450 1.080256 2.149756 3.396616 3.861687 39 H 3.860971 3.396955 2.148863 1.080315 2.142152 40 H 3.384470 3.861223 3.385782 2.138433 1.079797 41 H 8.297475 9.103400 8.738234 7.465158 6.467995 42 H 11.891450 12.903211 12.758008 11.564085 10.430499 43 H 10.972658 12.136870 12.263512 11.238012 9.974243 44 H 6.688031 7.863577 8.214858 7.471910 6.225709 45 H 5.276182 6.330572 6.569914 5.821061 4.656936 46 H 6.378098 7.351727 7.219083 6.058851 4.838092 47 H 6.761568 7.902693 8.040250 7.066861 5.765454 48 H 7.788490 8.875654 8.857939 7.737322 6.466810 26 27 28 29 30 26 C 0.000000 27 C 1.390843 0.000000 28 C 2.398656 1.382612 0.000000 29 C 2.816027 2.424465 1.382412 0.000000 30 C 2.437074 2.783414 2.377692 1.387731 0.000000 31 C 1.389658 2.373258 2.711950 2.385199 1.380110 32 H 5.183494 5.182826 5.782359 6.348296 6.342704 33 H 3.340238 4.224858 4.646636 4.370500 3.508223 34 H 3.183016 3.590407 4.972396 5.854282 5.615973 35 H 2.705439 3.936474 4.874058 4.942966 4.030483 36 H 7.235969 8.264006 9.534047 9.935016 9.104297 37 H 8.304205 9.142916 10.501431 11.113285 10.441480 38 H 10.027497 10.649644 12.032245 12.824591 12.320968 39 H 8.147529 8.229553 9.529033 10.638369 10.582104 40 H 5.892435 6.152746 7.500102 8.492484 8.311947 41 H 2.140567 1.078112 2.142557 3.396468 3.861432 42 H 3.895370 3.394929 2.139103 1.079619 2.158967 43 H 3.399962 3.862727 3.372343 2.159775 1.079916 44 H 2.887010 4.182729 5.160533 5.220507 4.249727 45 H 3.444928 4.433608 5.670267 6.125476 5.453000 46 H 3.359184 3.616830 4.722793 5.487915 5.324353 47 H 3.998257 4.617603 5.529446 5.916083 5.449251 48 H 2.664536 3.043434 3.800999 4.218031 3.951747 31 32 33 34 35 31 C 0.000000 32 H 5.784928 0.000000 33 H 2.897889 4.150035 0.000000 34 H 4.418031 5.319473 5.200112 0.000000 35 H 2.795799 7.020207 4.412448 3.510863 0.000000 36 H 7.755275 9.303818 8.052714 5.284457 5.196719 37 H 9.066088 9.275696 9.017938 5.699313 6.814726 38 H 10.967983 10.217539 10.811884 7.063302 8.930255 39 H 9.418681 8.366544 9.793578 5.001655 8.048071 40 H 7.106827 7.202831 7.770104 2.753660 5.593352 41 H 3.357589 5.080158 4.917397 3.149792 4.415068 42 H 3.376613 7.039594 5.143385 6.903033 5.941015 43 H 2.128566 7.028483 3.755591 6.533559 4.520536 44 H 2.960267 5.149505 2.562770 3.526832 2.457737 45 H 4.132077 4.662042 3.720873 2.376759 3.251338 46 H 4.351160 7.430380 6.361096 2.581167 3.053565 47 H 4.501220 8.586114 6.690167 3.872759 2.513861 48 H 3.199961 7.619246 5.749622 3.675968 2.478450 36 37 38 39 40 36 H 0.000000 37 H 2.283526 0.000000 38 H 4.694987 2.453448 0.000000 39 H 6.291112 4.941749 4.287088 0.000000 40 H 4.752825 4.282705 4.941461 2.469766 0.000000 41 H 8.189368 8.841185 10.147770 7.409340 5.483202 42 H 10.990035 12.191788 13.895923 11.621781 9.513962 43 H 9.595162 11.060941 13.042085 11.527999 9.219977 44 H 5.530443 6.675790 8.660053 8.024353 5.823710 45 H 4.820600 5.442232 7.169109 6.360968 4.323185 46 H 5.807041 6.822088 8.376487 6.278666 3.953194 47 H 5.430799 6.959978 8.834547 7.472901 5.096821 48 H 6.718916 8.081142 9.867301 7.989639 5.618392 41 42 43 44 45 41 H 0.000000 42 H 4.275929 0.000000 43 H 4.940800 2.519933 0.000000 44 H 4.640669 6.229934 4.702389 0.000000 45 H 4.474394 7.182397 6.118840 1.768791 0.000000 46 H 3.382025 6.440492 6.187211 4.648653 4.319715 47 H 4.731608 6.820512 6.074858 4.775411 4.899776 48 H 3.324450 5.108102 4.707136 4.427836 4.770884 46 47 48 46 H 0.000000 47 H 1.770494 0.000000 48 H 1.767593 1.767883 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393420 0.0703520 0.0656438 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.7055239689 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.6657014227 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65150.chk" B after Tr= -0.000016 -0.000011 0.000014 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 3019 2808. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 3.27D-15 for 1305 831. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54787844 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 -0.000000300 0.000000534 -0.000000614 2 9 0.000000989 0.000001053 0.000000250 3 9 0.000001051 0.000000748 0.000000422 4 8 0.000000117 -0.000000028 0.000000098 5 7 0.000000662 0.000000171 0.000000653 6 7 0.000000824 -0.000000584 0.000000918 7 7 0.000001138 -0.000000216 0.000001201 8 7 -0.000000491 -0.000000070 -0.000000283 9 7 -0.000002052 -0.000002283 -0.000000478 10 6 0.000001004 -0.000000563 0.000001301 11 6 0.000001047 0.000000070 0.000000987 12 6 0.000000425 -0.000000020 0.000000335 13 6 0.000000316 0.000000533 0.000000092 14 6 0.000000153 0.000000605 -0.000000308 15 6 -0.000000047 0.000000854 -0.000000526 16 6 -0.000000267 0.000000378 -0.000000478 17 6 -0.000000544 0.000000024 -0.000000655 18 6 -0.000000721 -0.000000282 -0.000000436 19 6 -0.000001993 -0.000001937 -0.000000645 20 6 -0.000001048 -0.000000634 -0.000000589 21 6 -0.000001199 -0.000000907 -0.000000624 22 6 -0.000001403 -0.000001363 -0.000000599 23 6 -0.000001622 -0.000001444 -0.000000530 24 6 -0.000001433 -0.000001251 -0.000000444 25 6 -0.000001070 -0.000000911 -0.000000376 26 6 0.000000727 0.000000597 0.000000191 27 6 0.000000690 0.000000559 0.000000293 28 6 0.000000880 0.000000895 0.000000458 29 6 0.000001354 0.000001159 0.000000454 30 6 0.000001304 0.000001233 0.000000430 31 6 0.000000965 0.000000986 0.000000283 32 1 0.000001030 -0.000000814 0.000001415 33 1 0.000001385 0.000000415 0.000000955 34 1 -0.000000138 -0.000000134 -0.000000050 35 1 0.000000297 0.000000893 -0.000000263 36 1 -0.000000843 -0.000000055 -0.000000727 37 1 -0.000001211 -0.000000738 -0.000000605 38 1 -0.000001684 -0.000001500 -0.000000642 39 1 -0.000001443 -0.000001405 -0.000000408 40 1 -0.000000923 -0.000000671 -0.000000434 41 1 0.000000455 0.000000317 0.000000239 42 1 0.000001539 0.000001383 0.000000570 43 1 0.000001511 0.000001521 0.000000465 44 1 0.000000631 0.000000360 0.000000321 45 1 0.000000239 -0.000000124 0.000000287 46 1 -0.000000260 0.000000568 -0.000000585 47 1 -0.000000238 0.000001032 -0.000000834 48 1 0.000000198 0.000001047 -0.000000489 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002283 RMS 0.000000861 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 0.000000042 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= -6.82D-12 DEPred=-8.77D-12 R= 7.78D-01 Trust test= 7.78D-01 RLast= 9.08D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 -1 Eigenvalues --- 0.00173 0.00196 0.00310 0.00371 0.00691 Eigenvalues --- 0.00860 0.01142 0.01376 0.01700 0.01776 Eigenvalues --- 0.01839 0.01878 0.01945 0.02113 0.02127 Eigenvalues --- 0.02183 0.02194 0.02222 0.02231 0.02237 Eigenvalues --- 0.02247 0.02257 0.02267 0.02281 0.02296 Eigenvalues --- 0.02310 0.02319 0.02320 0.02335 0.02404 Eigenvalues --- 0.02503 0.02589 0.02658 0.03770 0.04565 Eigenvalues --- 0.04861 0.05001 0.05392 0.05463 0.05590 Eigenvalues --- 0.05706 0.06019 0.06601 0.06758 0.07133 Eigenvalues --- 0.07617 0.08081 0.08322 0.09526 0.12798 Eigenvalues --- 0.15292 0.15551 0.15887 0.15922 0.15996 Eigenvalues --- 0.16001 0.16001 0.16003 0.16006 0.16021 Eigenvalues --- 0.16031 0.16130 0.16233 0.16700 0.17182 Eigenvalues --- 0.19021 0.19625 0.20968 0.22059 0.22245 Eigenvalues --- 0.22712 0.23006 0.23139 0.23777 0.24111 Eigenvalues --- 0.24488 0.24647 0.24897 0.25001 0.25008 Eigenvalues --- 0.25607 0.25786 0.26023 0.26425 0.27438 Eigenvalues --- 0.29720 0.29863 0.30634 0.30965 0.32535 Eigenvalues --- 0.33769 0.34294 0.34803 0.34988 0.35047 Eigenvalues --- 0.35136 0.35329 0.35526 0.35894 0.35955 Eigenvalues --- 0.35992 0.36022 0.36034 0.36084 0.36179 Eigenvalues --- 0.36504 0.36575 0.36637 0.37341 0.38356 Eigenvalues --- 0.39233 0.41306 0.41933 0.42929 0.43212 Eigenvalues --- 0.43499 0.44250 0.46140 0.46472 0.47200 Eigenvalues --- 0.47266 0.47540 0.48007 0.48353 0.48635 Eigenvalues --- 0.48856 0.50051 0.51082 0.52332 0.52822 Eigenvalues --- 0.53079 0.53695 0.54955 0.56202 0.60955 Eigenvalues --- 0.64658 0.68365 1.29424 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 231 230 229 228 227 226 225 224 223 222 RFO step: Lambda=-3.41042695D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72891029D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005539 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27545 -0.00000 0.00000 0.00000 0.00000 3.27545 R2 3.23734 0.00000 0.00000 0.00000 0.00000 3.23734 R3 2.56532 -0.00000 0.00000 -0.00000 -0.00000 2.56532 R4 2.53478 0.00000 0.00000 0.00000 0.00000 2.53478 R5 2.65006 0.00000 0.00000 0.00000 0.00000 2.65006 R6 1.83392 -0.00000 0.00000 -0.00000 -0.00000 1.83392 R7 2.54774 0.00000 0.00000 0.00000 0.00000 2.54775 R8 2.54093 -0.00000 0.00000 -0.00000 -0.00000 2.54093 R9 2.72097 0.00000 0.00000 0.00000 0.00000 2.72097 R10 2.49165 -0.00000 0.00000 -0.00000 -0.00000 2.49165 R11 2.56303 0.00000 0.00000 0.00000 0.00000 2.56303 R12 2.48691 -0.00000 0.00000 0.00000 0.00000 2.48691 R13 2.45779 0.00000 0.00000 0.00000 0.00000 2.45779 R14 2.60049 -0.00000 0.00000 -0.00000 -0.00000 2.60049 R15 2.18994 0.00000 0.00000 -0.00000 -0.00000 2.18994 R16 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R17 2.03596 -0.00000 0.00000 -0.00000 -0.00000 2.03596 R18 2.92436 -0.00000 0.00000 -0.00000 -0.00000 2.92436 R19 2.05397 -0.00000 0.00000 0.00000 0.00000 2.05397 R20 2.05527 -0.00000 0.00000 0.00000 0.00000 2.05527 R21 2.95011 0.00000 0.00000 0.00000 0.00000 2.95011 R22 2.86655 -0.00000 0.00000 -0.00000 -0.00000 2.86655 R23 2.88940 -0.00000 0.00000 -0.00000 -0.00000 2.88940 R24 2.83308 0.00000 0.00000 -0.00000 -0.00000 2.83308 R25 2.06002 0.00000 0.00000 -0.00000 -0.00000 2.06002 R26 2.05621 -0.00000 0.00000 -0.00000 -0.00000 2.05621 R27 2.05719 0.00000 0.00000 0.00000 0.00000 2.05719 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58350 -0.00000 0.00000 -0.00000 -0.00000 2.58350 R30 2.03345 0.00000 0.00000 0.00000 0.00000 2.03345 R31 2.77062 -0.00000 0.00000 -0.00000 -0.00000 2.77062 R32 2.69818 -0.00000 0.00000 -0.00000 -0.00000 2.69817 R33 2.64210 -0.00000 0.00000 -0.00000 -0.00000 2.64210 R34 2.64100 -0.00000 0.00000 -0.00000 -0.00000 2.64100 R35 2.61008 -0.00000 0.00000 0.00000 0.00000 2.61008 R36 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 R37 2.64216 -0.00000 0.00000 -0.00000 -0.00000 2.64216 R38 2.04139 -0.00000 0.00000 -0.00000 -0.00000 2.04139 R39 2.63992 -0.00000 0.00000 0.00000 0.00000 2.63992 R40 2.61246 -0.00000 0.00000 -0.00000 -0.00000 2.61246 R41 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R42 2.04052 0.00000 0.00000 0.00000 0.00000 2.04052 R43 2.62831 -0.00000 0.00000 -0.00000 -0.00000 2.62831 R44 2.62607 -0.00000 0.00000 0.00000 0.00000 2.62607 R45 2.61276 -0.00000 0.00000 0.00000 0.00000 2.61276 R46 2.03734 -0.00000 0.00000 -0.00000 -0.00000 2.03734 R47 2.61238 -0.00000 0.00000 -0.00000 -0.00000 2.61238 R48 2.62243 -0.00000 0.00000 0.00000 0.00000 2.62243 R49 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60803 -0.00000 0.00000 -0.00000 -0.00000 2.60803 R51 2.04074 0.00000 0.00000 0.00000 0.00000 2.04075 A1 1.56128 -0.00000 0.00000 0.00000 0.00000 1.56128 A2 1.86094 -0.00000 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-0.00000 -0.01415 D103 -0.00351 0.00000 0.00000 -0.00000 -0.00000 -0.00351 D104 3.13152 -0.00000 0.00000 -0.00000 -0.00000 3.13152 D105 0.03077 -0.00000 0.00000 0.00000 0.00000 0.03077 D106 -3.13430 -0.00000 0.00000 -0.00000 -0.00000 -3.13430 D107 -3.11499 0.00000 0.00000 0.00000 0.00000 -3.11498 D108 0.00313 -0.00000 0.00000 0.00000 0.00000 0.00313 D109 -3.14026 -0.00000 0.00000 -0.00000 -0.00000 -3.14026 D110 -0.00066 -0.00000 0.00000 0.00000 0.00000 -0.00066 D111 0.00795 0.00000 0.00000 0.00000 0.00000 0.00795 D112 -3.13564 0.00000 0.00000 0.00000 0.00000 -3.13564 D113 -3.13826 0.00000 0.00000 0.00000 0.00000 -3.13826 D114 -0.00363 0.00000 0.00000 0.00000 0.00000 -0.00363 D115 0.00534 -0.00000 0.00000 -0.00000 -0.00000 0.00533 D116 3.13996 -0.00000 0.00000 -0.00000 -0.00000 3.13996 D117 -0.00564 0.00000 0.00000 0.00000 0.00000 -0.00564 D118 3.13151 0.00000 0.00000 -0.00000 -0.00000 3.13151 D119 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D120 -0.00302 0.00000 0.00000 -0.00000 -0.00000 -0.00302 D121 3.11986 -0.00000 0.00000 -0.00000 -0.00000 3.11986 D122 0.00151 -0.00000 0.00000 -0.00000 -0.00000 0.00151 D123 -0.01739 -0.00000 0.00000 -0.00000 -0.00000 -0.01739 D124 -3.13574 0.00000 0.00000 0.00000 0.00000 -3.13574 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000350 0.000006 NO RMS Displacement 0.000055 0.000004 NO Predicted change in Energy=-2.663458D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901142 8.086295 6.690736 2 9 0 -1.728375 11.014372 3.034125 3 9 0 2.309246 9.219958 -0.088450 4 8 0 1.183030 8.321566 4.465793 5 7 0 1.082091 11.276541 4.991514 6 7 0 2.353290 11.065680 5.388074 7 7 0 2.189091 12.999850 4.228911 8 7 0 -0.473189 7.322531 6.508626 9 7 0 3.562747 4.012974 12.045123 10 6 0 2.973031 12.125806 4.907901 11 6 0 1.006448 12.426902 4.299482 12 6 0 0.044181 10.308589 5.234527 13 6 0 0.064051 9.132852 4.228538 14 6 0 -1.251562 8.307412 4.386440 15 6 0 -1.243519 7.077572 3.477986 16 6 0 -1.419505 7.883118 5.814508 17 6 0 -2.169781 7.365910 8.062216 18 6 0 -0.873565 7.026032 7.791394 19 6 0 2.812853 4.525956 11.325763 20 6 0 0.072008 6.389150 8.713279 21 6 0 -0.186708 6.321790 10.085619 22 6 0 0.705742 5.710519 10.944442 23 6 0 1.886735 5.156813 10.440904 24 6 0 2.159035 5.224959 9.072409 25 6 0 1.257259 5.835890 8.221087 26 6 0 0.181203 9.636757 2.802573 27 6 0 1.215637 9.197580 1.983114 28 6 0 1.303590 9.659268 0.682835 29 6 0 0.394444 10.553040 0.148338 30 6 0 -0.638785 11.002661 0.958323 31 6 0 -0.723227 10.538852 2.255418 32 1 0 4.028604 12.277139 5.059664 33 1 0 0.081362 12.794392 3.887265 34 1 0 1.035053 7.887702 5.321172 35 1 0 -2.084292 8.956762 4.115787 36 1 0 -2.728236 7.215793 8.969679 37 1 0 -1.085680 6.764921 10.490648 38 1 0 0.501084 5.664486 12.004135 39 1 0 3.072560 4.797590 8.685231 40 1 0 1.460688 5.884119 7.161723 41 1 0 1.945498 8.504579 2.369607 42 1 0 0.500685 10.889590 -0.871967 43 1 0 -1.373833 11.707982 0.599931 44 1 0 -0.910529 10.826668 5.195702 45 1 0 0.187950 9.910935 6.236566 46 1 0 -0.383966 6.452755 3.711927 47 1 0 -2.151499 6.493586 3.618070 48 1 0 -1.181161 7.376818 2.433268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829060 0.000000 3 F 8.625004 5.410432 0.000000 4 O 4.656842 4.216297 4.776673 0.000000 5 N 5.378770 3.434942 5.616180 3.003073 0.000000 6 N 6.179216 4.712080 5.779355 3.122542 1.348209 7 N 7.490933 4.551503 5.739480 4.791097 2.185591 8 N 2.551755 5.222772 7.406996 2.813236 4.511620 9 N 9.329698 12.578301 13.263014 9.037326 10.424320 10 C 7.348608 5.181654 5.817911 4.227505 2.074583 11 C 6.310960 3.328007 5.588893 4.112496 1.344604 12 C 3.966618 2.912362 5.886401 2.415820 1.439877 13 C 3.993754 2.859988 4.866710 1.402351 2.492778 14 C 2.842496 3.063290 5.791091 2.435926 3.824628 15 C 3.753264 3.991302 5.470962 2.900245 5.032948 16 C 1.733293 4.198890 7.108842 2.963858 4.295418 17 C 1.713126 6.227986 9.483277 5.008880 5.941121 18 C 2.539030 6.266512 8.776989 4.119176 5.452590 19 C 8.173691 11.466192 12.351985 8.007631 9.417464 20 C 3.976254 7.542337 9.512578 4.796847 6.225624 21 C 4.691147 8.609334 10.869261 6.120272 7.218678 22 C 6.062008 9.830001 11.688118 7.001305 8.158406 23 C 6.750510 10.111400 11.294024 6.798001 8.233734 24 C 6.282117 9.224431 9.995195 5.635820 7.378018 25 C 4.969768 7.914245 9.033660 4.504035 6.329416 26 C 5.198326 2.365994 3.613904 2.345141 2.879576 27 C 6.351734 3.615600 2.342618 2.632900 3.659288 28 C 7.499925 4.069113 1.341349 4.014318 4.607532 29 C 7.729727 3.612056 2.345131 4.923592 4.944964 30 C 6.817918 2.344418 3.600645 4.775942 4.393525 31 C 5.516375 1.357507 4.053282 3.665506 3.359997 32 H 8.261050 6.232191 6.229417 4.908822 3.112520 33 H 6.238666 2.677960 5.791922 4.642687 2.127134 34 H 4.172382 4.758486 5.715111 0.970468 3.405160 35 H 2.838189 2.351686 6.086711 3.346845 4.021723 36 H 2.445661 7.117565 10.556638 6.066772 6.843542 37 H 4.413759 8.606430 11.378491 6.623373 7.436022 38 H 6.758144 10.679553 12.733478 8.021953 9.000532 39 H 7.104837 9.676382 9.854820 5.813122 7.718958 40 H 4.908866 7.316193 8.025763 3.645035 5.825062 41 H 6.506692 4.498666 2.585754 2.238046 3.911987 42 H 8.753591 4.499093 2.583111 5.962552 5.904928 43 H 7.248944 2.555797 4.497688 5.740231 5.050120 44 H 3.702338 2.318733 6.393023 3.345339 2.052953 45 H 3.616361 3.891723 6.706950 2.579130 2.052930 46 H 4.228230 4.803666 5.417903 2.552694 5.201498 47 H 3.541181 4.577940 6.408560 3.896053 5.934569 48 H 4.646259 3.727234 4.683927 3.257777 5.184089 6 7 8 9 10 6 N 0.000000 7 N 2.260892 0.000000 8 N 4.822425 6.672090 0.000000 9 N 9.773421 11.989331 7.608860 0.000000 10 C 1.318526 1.356297 6.124557 10.821541 0.000000 11 C 2.202711 1.316015 5.755366 11.718524 2.080452 12 C 2.434902 3.585358 3.287482 9.919642 3.462243 13 C 3.212625 4.412422 2.960522 9.977627 4.228648 14 C 4.648255 5.820815 2.465670 10.013750 5.718325 15 C 5.700041 6.886224 3.136589 10.290179 6.731167 16 C 4.954243 6.458872 1.300605 8.866872 6.173872 17 C 6.426314 8.089208 2.300859 7.743876 7.684714 18 C 5.701517 7.599845 1.376120 6.844969 7.008460 19 C 8.845074 11.070739 6.467125 1.158867 9.948483 20 C 6.175044 8.263955 2.455389 5.378909 7.470345 21 C 7.143040 9.194669 3.725377 4.819616 8.395196 22 C 7.890843 10.021628 4.864661 3.500805 9.095951 23 C 7.788677 10.009671 5.071724 2.586678 8.964431 24 C 6.908407 9.160202 4.231003 3.503762 8.101074 25 C 6.047971 8.253975 2.852556 4.823023 7.313283 26 C 3.666687 4.168507 4.417997 11.335189 4.292094 27 C 4.046950 4.521998 5.181525 11.559978 4.496367 28 C 5.021866 4.951591 6.523581 12.887436 5.169335 29 C 5.617357 5.085146 7.186253 13.940735 5.637033 30 C 5.345949 4.762604 6.661579 13.763202 5.468623 31 C 4.422221 4.293342 5.338260 12.521781 4.818341 32 H 2.093362 2.143891 6.849363 10.830978 1.077111 33 H 3.225295 2.145101 6.092645 12.481346 3.138543 34 H 3.441187 5.353400 2.001064 8.161756 4.678469 35 H 5.075271 5.883975 3.315425 10.918080 6.020531 36 H 7.312417 8.950437 3.339673 7.700187 8.550480 37 H 7.507284 9.423791 4.067257 5.621164 8.739525 38 H 8.739327 10.821786 5.822280 3.478930 9.910384 39 H 7.118817 9.376373 4.866751 3.484936 8.245052 40 H 5.548977 7.730820 2.497087 5.636261 6.806287 41 H 3.979532 4.870709 4.937486 10.789144 4.540049 42 H 6.530793 5.772596 8.255029 14.950428 6.406840 43 H 6.101664 5.247175 7.413233 14.648392 6.134200 44 H 3.278208 3.907052 3.767494 10.646652 4.105195 45 H 2.596550 4.192451 2.685322 8.939493 3.798378 46 H 5.619708 7.053535 2.930187 9.537884 6.699500 47 H 6.658084 7.845083 3.443718 10.479565 7.723106 48 H 5.901773 6.797163 4.136752 11.234228 6.777463 11 12 13 14 15 11 C 0.000000 12 C 2.507492 0.000000 13 C 3.426939 1.547503 0.000000 14 C 4.698550 2.530397 1.561129 0.000000 15 C 5.861104 3.896546 2.548969 1.529006 0.000000 16 C 5.369033 2.891653 2.505609 1.499202 2.477742 17 C 7.061178 4.642931 4.775896 3.903957 4.685751 18 C 6.700544 4.260869 4.244026 3.657666 4.329550 19 C 10.726447 8.843503 8.896629 8.886679 9.195243 20 C 7.537190 5.240657 5.257459 4.914580 5.441767 21 C 8.495610 6.283388 6.501565 6.128397 6.734157 22 C 9.452815 7.360913 7.564887 7.319992 7.836863 23 C 9.557519 7.552627 7.597668 7.512105 7.872105 24 C 8.716494 6.711575 6.566862 6.564449 6.804933 25 C 7.673547 5.513269 5.313582 5.206450 5.503878 26 C 3.272106 2.526763 1.516911 2.515673 3.005901 27 C 3.979678 3.630198 2.524335 3.557450 3.574427 28 C 4.563795 4.767140 3.792832 4.698192 4.578841 29 C 4.595422 5.104092 4.332911 5.070867 5.084128 30 C 3.987305 4.385670 3.832032 4.403618 4.703268 31 C 3.276386 3.084968 2.547517 3.130451 3.707538 32 H 3.119893 4.447628 5.127864 6.640190 7.571822 33 H 1.077384 2.827670 3.677450 4.707320 5.882589 34 H 4.652849 2.617256 1.920181 2.505692 3.040648 35 H 4.650622 2.758516 2.158494 1.090114 2.155236 36 H 7.931852 5.585969 5.826698 4.937436 5.690534 37 H 8.646709 6.439020 6.792865 6.298266 7.021403 38 H 10.263885 8.222168 8.525285 8.251430 8.816783 39 H 9.039359 7.172834 6.907079 7.035374 7.137384 40 H 7.155890 5.029563 4.594392 4.575024 4.723026 41 H 4.471113 3.882941 2.718491 3.785194 3.665336 42 H 5.418765 6.151035 5.412202 6.114644 6.041178 43 H 4.457495 5.044655 4.676066 5.090824 5.453520 44 H 2.653066 1.086915 2.180419 2.667932 4.137288 45 H 3.279074 1.087603 2.157068 2.840149 4.205569 46 H 6.161892 4.167623 2.765959 2.155793 1.088097 47 H 6.755826 4.689156 3.499580 2.165697 1.088619 48 H 5.811346 4.236012 2.803070 2.164681 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.425410 0.000000 18 C 2.222774 1.367128 0.000000 19 C 7.717339 6.598691 5.686107 0.000000 20 C 3.586004 2.530526 1.466151 4.220047 0.000000 21 C 4.711680 3.019425 2.496237 3.709493 1.398137 22 C 5.962641 4.395018 3.763841 2.447143 2.416661 23 C 6.306148 5.195536 4.258302 1.427813 2.792236 24 C 5.521383 4.933843 3.752536 2.448201 2.416609 25 C 4.140994 3.756435 2.478202 3.711443 1.397559 26 C 3.835266 6.192553 5.728591 10.280595 6.745022 27 C 4.832324 7.195245 6.543432 10.566942 7.381754 28 C 6.074867 8.472252 7.887049 11.912207 8.757768 29 C 6.521071 8.908564 8.512575 12.927075 9.528912 30 C 5.824397 8.126204 7.909460 12.702177 9.051467 31 C 4.494980 6.773402 6.558165 11.442462 7.717279 32 H 7.039822 8.459047 7.685553 10.041060 7.979472 33 H 5.485205 7.208764 7.030511 11.452481 8.019827 34 H 2.503649 4.249300 3.238409 7.107532 3.831384 35 H 2.116673 4.255869 4.324773 9.777414 5.690272 36 H 3.480404 1.076056 2.205487 6.594696 2.930946 37 H 4.819554 2.726490 2.720137 4.572629 2.154179 38 H 6.849999 5.056392 4.635802 2.664716 3.396907 39 H 6.159560 5.870823 4.619177 2.667141 3.396641 40 H 3.755861 4.023295 2.673796 4.583905 2.142620 41 H 4.855595 7.116031 6.287209 9.838418 6.944580 42 H 7.578585 9.968317 9.584856 13.950863 10.597862 43 H 6.467108 8.670226 8.595817 13.570310 9.808509 44 H 3.050650 4.666847 4.602588 9.546737 5.747199 45 H 2.621847 3.920338 3.444846 7.860536 4.307031 46 H 2.745747 4.790407 4.148542 8.479546 5.022498 47 H 2.700177 4.528986 4.396959 9.376827 5.560220 48 H 3.427234 5.715115 5.378399 10.156576 6.479542 21 22 23 24 25 21 C 0.000000 22 C 1.381194 0.000000 23 C 2.404696 1.398172 0.000000 24 C 2.780672 2.419160 1.396986 0.000000 25 C 2.407824 2.781466 2.405197 1.382456 0.000000 26 C 8.010438 9.054310 9.017918 7.917488 6.705578 27 C 8.711333 9.629382 9.397467 8.181065 7.086255 28 C 10.088215 11.011386 10.762531 9.527844 8.452550 29 C 10.816227 11.836502 11.716788 10.542356 9.389634 30 C 10.267544 11.381436 11.422414 10.346401 9.112532 31 C 8.909743 10.042604 10.138069 9.111326 7.850439 32 H 8.859755 9.422979 9.178475 8.326503 7.691855 33 H 8.965826 10.018725 10.224587 9.407378 8.281636 34 H 5.161854 6.039018 5.864706 4.735537 3.559328 35 H 6.795793 8.059337 8.379485 7.516666 6.144859 36 H 2.916150 4.237658 5.263255 5.278199 4.283537 37 H 1.081002 2.127648 3.379902 3.861484 3.391662 38 H 2.141451 1.080256 2.149756 3.396617 3.861688 39 H 3.860971 3.396955 2.148863 1.080315 2.142152 40 H 3.384470 3.861224 3.385783 2.138434 1.079798 41 H 8.297452 9.103383 8.738240 7.465190 6.468029 42 H 11.891426 12.903192 12.758014 11.564116 10.430529 43 H 10.972630 12.136850 12.263518 11.238044 9.974274 44 H 6.687984 7.863544 8.214870 7.471963 6.225763 45 H 5.276129 6.330537 6.569932 5.821129 4.657009 46 H 6.378088 7.351711 7.219050 6.058804 4.838044 47 H 6.761591 7.902706 8.040234 7.066819 5.765411 48 H 7.788485 8.875644 8.857915 7.737286 6.466777 26 27 28 29 30 26 C 0.000000 27 C 1.390842 0.000000 28 C 2.398655 1.382612 0.000000 29 C 2.816027 2.424465 1.382412 0.000000 30 C 2.437074 2.783414 2.377692 1.387731 0.000000 31 C 1.389658 2.373258 2.711950 2.385199 1.380110 32 H 5.183491 5.182821 5.782351 6.348288 6.342698 33 H 3.340237 4.224858 4.646635 4.370498 3.508221 34 H 3.183017 3.590407 4.972396 5.854282 5.615973 35 H 2.705437 3.936473 4.874055 4.942963 4.030480 36 H 7.235959 8.264001 9.534043 9.935009 9.104285 37 H 8.304152 9.142868 10.501383 11.113235 10.441426 38 H 10.027463 10.649611 12.032212 12.824557 12.320933 39 H 8.147585 8.229608 9.529087 10.638423 10.582159 40 H 5.892500 6.152809 7.500160 8.492541 8.312005 41 H 2.140567 1.078112 2.142557 3.396468 3.861432 42 H 3.895370 3.394929 2.139103 1.079619 2.158967 43 H 3.399962 3.862728 3.372343 2.159775 1.079916 44 H 2.887012 4.182730 5.160535 5.220509 4.249730 45 H 3.444928 4.433607 5.670266 6.125476 5.453000 46 H 3.359198 3.616849 4.722814 5.487935 5.324370 47 H 3.998257 4.617604 5.529447 5.916082 5.449248 48 H 2.664535 3.043428 3.800997 4.218035 3.951755 31 32 33 34 35 31 C 0.000000 32 H 5.784924 0.000000 33 H 2.897887 4.150035 0.000000 34 H 4.418031 5.319482 5.200118 0.000000 35 H 2.795797 7.020207 4.412447 3.510863 0.000000 36 H 7.755262 9.303781 8.052674 5.284450 5.196721 37 H 9.066033 9.275562 9.017826 5.699266 6.814709 38 H 10.967948 10.217449 10.811813 7.063272 8.930246 39 H 9.418736 8.366745 9.793701 5.001711 8.048084 40 H 7.106887 7.203024 7.770231 2.753749 5.593366 41 H 3.357589 5.080153 4.917397 3.149792 4.415068 42 H 3.376613 7.039585 5.143384 6.903033 5.941012 43 H 2.128565 7.028477 3.755589 6.533559 4.520532 44 H 2.960269 5.149506 2.562771 3.526834 2.457740 45 H 4.132077 4.662043 3.720874 2.376762 3.251343 46 H 4.351173 7.430386 6.361104 2.581155 3.053565 47 H 4.501217 8.586114 6.690164 3.872756 2.513856 48 H 3.199968 7.619236 5.749625 3.675949 2.478455 36 37 38 39 40 36 H 0.000000 37 H 2.283555 0.000000 38 H 4.694996 2.453451 0.000000 39 H 6.291093 4.941749 4.287088 0.000000 40 H 4.752804 4.282704 4.941461 2.469768 0.000000 41 H 8.189367 8.841141 10.147739 7.409396 5.483268 42 H 10.990029 12.191739 13.895889 11.621835 9.514017 43 H 9.595148 11.060885 13.042049 11.528053 9.220032 44 H 5.530406 6.675697 8.659997 8.024438 5.823805 45 H 4.820565 5.442128 7.169047 6.361071 4.323311 46 H 5.807046 6.822090 8.376479 6.278606 3.953124 47 H 5.430832 6.960024 8.834574 7.472839 5.096746 48 H 6.718932 8.081146 9.867296 7.989594 5.618345 41 42 43 44 45 41 H 0.000000 42 H 4.275929 0.000000 43 H 4.940800 2.519934 0.000000 44 H 4.640669 6.229936 4.702391 0.000000 45 H 4.474392 7.182396 6.118840 1.768792 0.000000 46 H 3.382043 6.440513 6.187226 4.648653 4.319711 47 H 4.731611 6.820511 6.074854 4.775409 4.899777 48 H 3.324440 5.108107 4.707146 4.427838 4.770879 46 47 48 46 H 0.000000 47 H 1.770494 0.000000 48 H 1.767592 1.767883 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393427 0.0703518 0.0656439 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.7057499208 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.6659273657 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65150.chk" B after Tr= 0.000028 0.000019 -0.000025 Rot= 1.000000 -0.000001 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 1270 227. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2009 1005. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54787844 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 -0.000000284 0.000000528 -0.000000601 2 9 0.000000965 0.000001060 0.000000255 3 9 0.000000961 0.000000781 0.000000495 4 8 0.000000069 0.000000079 0.000000037 5 7 0.000000799 -0.000000277 0.000000741 6 7 0.000000503 -0.000000416 0.000000916 7 7 0.000001253 -0.000000122 0.000001380 8 7 -0.000000392 -0.000000058 -0.000000385 9 7 -0.000002118 -0.000002345 -0.000000534 10 6 0.000000993 -0.000000542 0.000001103 11 6 0.000001305 0.000000197 0.000000922 12 6 0.000000474 0.000000262 0.000000394 13 6 0.000000379 0.000000125 0.000000098 14 6 0.000000064 0.000000691 -0.000000251 15 6 -0.000000085 0.000000791 -0.000000644 16 6 -0.000000263 0.000000395 -0.000000431 17 6 -0.000000684 -0.000000003 -0.000000635 18 6 -0.000000705 -0.000000198 -0.000000498 19 6 -0.000001733 -0.000001883 -0.000000384 20 6 -0.000001024 -0.000000665 -0.000000561 21 6 -0.000001280 -0.000000907 -0.000000580 22 6 -0.000001705 -0.000001263 -0.000000503 23 6 -0.000001553 -0.000001585 -0.000000586 24 6 -0.000001293 -0.000001275 -0.000000576 25 6 -0.000001128 -0.000000775 -0.000000493 26 6 0.000000620 0.000000694 0.000000247 27 6 0.000000660 0.000000598 0.000000279 28 6 0.000001144 0.000000772 0.000000342 29 6 0.000001236 0.000001201 0.000000498 30 6 0.000001276 0.000001282 0.000000393 31 6 0.000001052 0.000000947 0.000000307 32 1 0.000000958 -0.000000831 0.000001393 33 1 0.000001261 0.000000375 0.000000931 34 1 -0.000000130 -0.000000166 0.000000000 35 1 0.000000334 0.000000903 -0.000000269 36 1 -0.000000877 -0.000000001 -0.000000799 37 1 -0.000001169 -0.000000825 -0.000000600 38 1 -0.000001700 -0.000001525 -0.000000579 39 1 -0.000001372 -0.000001415 -0.000000442 40 1 -0.000000889 -0.000000669 -0.000000408 41 1 0.000000470 0.000000276 0.000000237 42 1 0.000001541 0.000001389 0.000000545 43 1 0.000001533 0.000001512 0.000000451 44 1 0.000000613 0.000000365 0.000000349 45 1 0.000000210 -0.000000152 0.000000302 46 1 -0.000000225 0.000000573 -0.000000558 47 1 -0.000000201 0.000001033 -0.000000827 48 1 0.000000140 0.000001069 -0.000000472 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002345 RMS 0.000000861 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000204 RMS 0.000000035 Search for a local minimum. Step number 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= -1.32D-11 DEPred=-2.66D-11 R= 4.95D-01 Trust test= 4.95D-01 RLast= 1.60D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 Eigenvalues --- 0.00173 0.00196 0.00310 0.00371 0.00691 Eigenvalues --- 0.00860 0.01142 0.01376 0.01700 0.01776 Eigenvalues --- 0.01839 0.01878 0.01945 0.02113 0.02127 Eigenvalues --- 0.02183 0.02194 0.02222 0.02231 0.02237 Eigenvalues --- 0.02247 0.02257 0.02267 0.02281 0.02296 Eigenvalues --- 0.02310 0.02319 0.02320 0.02335 0.02404 Eigenvalues --- 0.02503 0.02589 0.02658 0.03770 0.04565 Eigenvalues --- 0.04861 0.05001 0.05392 0.05463 0.05590 Eigenvalues --- 0.05706 0.06019 0.06601 0.06758 0.07133 Eigenvalues --- 0.07617 0.08081 0.08322 0.09526 0.12798 Eigenvalues --- 0.15292 0.15551 0.15887 0.15922 0.15996 Eigenvalues --- 0.16001 0.16001 0.16003 0.16006 0.16021 Eigenvalues --- 0.16031 0.16130 0.16233 0.16700 0.17182 Eigenvalues --- 0.19021 0.19625 0.20968 0.22059 0.22245 Eigenvalues --- 0.22712 0.23006 0.23139 0.23777 0.24111 Eigenvalues --- 0.24488 0.24647 0.24897 0.25001 0.25008 Eigenvalues --- 0.25607 0.25786 0.26023 0.26425 0.27438 Eigenvalues --- 0.29720 0.29863 0.30634 0.30965 0.32535 Eigenvalues --- 0.33769 0.34294 0.34803 0.34988 0.35047 Eigenvalues --- 0.35136 0.35329 0.35526 0.35894 0.35955 Eigenvalues --- 0.35992 0.36022 0.36034 0.36084 0.36179 Eigenvalues --- 0.36504 0.36575 0.36637 0.37341 0.38356 Eigenvalues --- 0.39233 0.41306 0.41933 0.42929 0.43212 Eigenvalues --- 0.43499 0.44250 0.46140 0.46472 0.47200 Eigenvalues --- 0.47266 0.47540 0.48007 0.48353 0.48635 Eigenvalues --- 0.48856 0.50051 0.51082 0.52332 0.52822 Eigenvalues --- 0.53079 0.53695 0.54955 0.56202 0.60955 Eigenvalues --- 0.64658 0.68365 1.29424 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 232 231 230 229 228 227 226 225 224 223 RFO step: Lambda=-1.86618289D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72891032D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003618 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27545 -0.00000 0.00000 -0.00000 -0.00000 3.27545 R2 3.23734 -0.00000 0.00000 -0.00000 -0.00000 3.23734 R3 2.56532 0.00000 0.00000 0.00000 0.00000 2.56532 R4 2.53478 -0.00000 0.00000 -0.00000 -0.00000 2.53478 R5 2.65006 -0.00000 0.00000 -0.00000 -0.00000 2.65006 R6 1.83392 0.00000 0.00000 0.00000 0.00000 1.83392 R7 2.54775 -0.00000 0.00000 -0.00000 -0.00000 2.54774 R8 2.54093 0.00000 0.00000 0.00000 0.00000 2.54093 R9 2.72097 -0.00000 0.00000 -0.00000 -0.00000 2.72097 R10 2.49165 0.00000 0.00000 0.00000 0.00000 2.49165 R11 2.56303 -0.00000 0.00000 0.00000 0.00000 2.56303 R12 2.48691 -0.00000 0.00000 -0.00000 -0.00000 2.48691 R13 2.45779 0.00000 0.00000 -0.00000 -0.00000 2.45779 R14 2.60049 0.00000 0.00000 0.00000 0.00000 2.60049 R15 2.18994 0.00000 0.00000 0.00000 0.00000 2.18994 R16 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R17 2.03596 0.00000 0.00000 0.00000 0.00000 2.03596 R18 2.92436 0.00000 0.00000 0.00000 0.00000 2.92436 R19 2.05397 -0.00000 0.00000 -0.00000 -0.00000 2.05397 R20 2.05527 0.00000 0.00000 -0.00000 -0.00000 2.05527 R21 2.95011 -0.00000 0.00000 -0.00000 -0.00000 2.95011 R22 2.86655 0.00000 0.00000 0.00000 0.00000 2.86655 R23 2.88940 0.00000 0.00000 0.00000 0.00000 2.88940 R24 2.83308 -0.00000 0.00000 0.00000 0.00000 2.83308 R25 2.06002 -0.00000 0.00000 -0.00000 -0.00000 2.06002 R26 2.05621 0.00000 0.00000 0.00000 0.00000 2.05621 R27 2.05719 -0.00000 0.00000 -0.00000 -0.00000 2.05719 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58350 0.00000 0.00000 0.00000 0.00000 2.58350 R30 2.03345 -0.00000 0.00000 -0.00000 -0.00000 2.03345 R31 2.77062 0.00000 0.00000 0.00000 0.00000 2.77062 R32 2.69817 0.00000 0.00000 0.00000 0.00000 2.69818 R33 2.64210 0.00000 0.00000 0.00000 0.00000 2.64210 R34 2.64100 0.00000 0.00000 0.00000 0.00000 2.64100 R35 2.61008 0.00000 0.00000 -0.00000 -0.00000 2.61008 R36 2.04280 -0.00000 0.00000 -0.00000 -0.00000 2.04280 R37 2.64216 0.00000 0.00000 0.00000 0.00000 2.64216 R38 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R39 2.63992 0.00000 0.00000 0.00000 0.00000 2.63992 R40 2.61246 0.00000 0.00000 0.00000 0.00000 2.61246 R41 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R42 2.04052 -0.00000 0.00000 -0.00000 -0.00000 2.04052 R43 2.62831 0.00000 0.00000 0.00000 0.00000 2.62831 R44 2.62607 -0.00000 0.00000 -0.00000 -0.00000 2.62607 R45 2.61276 0.00000 0.00000 0.00000 0.00000 2.61276 R46 2.03734 0.00000 0.00000 0.00000 0.00000 2.03734 R47 2.61238 0.00000 0.00000 0.00000 0.00000 2.61238 R48 2.62243 -0.00000 0.00000 -0.00000 -0.00000 2.62243 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60803 0.00000 0.00000 0.00000 0.00000 2.60803 R51 2.04075 -0.00000 0.00000 -0.00000 -0.00000 2.04074 A1 1.56128 0.00000 0.00000 -0.00000 -0.00000 1.56128 A2 1.86094 0.00000 0.00000 -0.00000 -0.00000 1.86094 A3 1.91584 -0.00000 0.00000 -0.00000 -0.00000 1.91584 A4 2.12337 0.00000 0.00000 0.00000 0.00000 2.12337 A5 2.24138 0.00000 0.00000 0.00000 0.00000 2.24138 A6 1.78269 0.00000 0.00000 0.00000 0.00000 1.78269 A7 1.78443 -0.00000 0.00000 -0.00000 -0.00000 1.78443 A8 1.95915 -0.00000 0.00000 0.00000 0.00000 1.95915 A9 2.01394 0.00000 0.00000 -0.00000 -0.00000 2.01394 A10 2.12032 -0.00000 0.00000 -0.00000 -0.00000 2.12032 A11 2.14890 -0.00000 0.00000 0.00000 0.00000 2.14890 A12 1.92785 0.00000 0.00000 0.00000 0.00000 1.92785 A13 2.13772 -0.00000 0.00000 -0.00000 -0.00000 2.13772 A14 2.21756 0.00000 0.00000 0.00000 0.00000 2.21756 A15 1.97336 -0.00000 0.00000 -0.00000 -0.00000 1.97336 A16 1.88252 0.00000 0.00000 0.00000 0.00000 1.88252 A17 1.88178 0.00000 0.00000 0.00000 0.00000 1.88178 A18 1.92858 0.00000 0.00000 0.00000 0.00000 1.92858 A19 1.89594 -0.00000 0.00000 0.00000 0.00000 1.89594 A20 1.90001 -0.00000 0.00000 -0.00000 -0.00000 1.90001 A21 1.91750 -0.00000 0.00000 0.00000 0.00000 1.91750 A22 1.92777 -0.00000 0.00000 0.00000 0.00000 1.92777 A23 1.86460 0.00000 0.00000 -0.00000 -0.00000 1.86460 A24 1.90196 0.00000 0.00000 0.00000 0.00000 1.90196 A25 1.93875 -0.00000 0.00000 -0.00000 -0.00000 1.93874 A26 1.91326 -0.00000 0.00000 -0.00000 -0.00000 1.91326 A27 1.93988 -0.00000 0.00000 0.00000 0.00000 1.93988 A28 1.91813 0.00000 0.00000 0.00000 0.00000 1.91813 A29 1.87935 0.00000 0.00000 -0.00000 -0.00000 1.87935 A30 1.91655 0.00000 0.00000 -0.00000 -0.00000 1.91655 A31 1.91307 -0.00000 0.00000 -0.00000 -0.00000 1.91307 A32 1.89601 -0.00000 0.00000 -0.00000 -0.00000 1.89601 A33 1.91589 -0.00000 0.00000 -0.00000 -0.00000 1.91589 A34 1.92905 0.00000 0.00000 0.00000 0.00000 1.92905 A35 1.92775 -0.00000 0.00000 -0.00000 -0.00000 1.92775 A36 1.89987 0.00000 0.00000 0.00000 0.00000 1.89987 A37 1.89542 0.00000 0.00000 0.00000 0.00000 1.89543 A38 1.89522 0.00000 0.00000 -0.00000 -0.00000 1.89522 A39 1.98525 0.00000 0.00000 -0.00000 -0.00000 1.98525 A40 2.14614 -0.00000 0.00000 -0.00000 -0.00000 2.14614 A41 2.15178 0.00000 0.00000 0.00000 0.00000 2.15178 A42 1.92914 0.00000 0.00000 0.00000 0.00000 1.92914 A43 2.10859 -0.00000 0.00000 -0.00000 -0.00000 2.10859 A44 2.24521 0.00000 0.00000 0.00000 0.00000 2.24521 A45 1.98991 -0.00000 0.00000 -0.00000 -0.00000 1.98990 A46 2.08527 -0.00000 0.00000 -0.00000 -0.00000 2.08527 A47 2.20796 0.00000 0.00000 0.00000 0.00000 2.20796 A48 2.11620 0.00000 0.00000 0.00000 0.00000 2.11620 A49 2.09149 -0.00000 0.00000 0.00000 0.00000 2.09149 A50 2.07549 -0.00000 0.00000 -0.00000 -0.00000 2.07549 A51 2.10840 0.00000 0.00000 0.00000 0.00000 2.10841 A52 2.09659 0.00000 0.00000 0.00000 0.00000 2.09659 A53 2.07806 -0.00000 0.00000 -0.00000 -0.00000 2.07806 A54 2.09106 -0.00000 0.00000 0.00000 0.00000 2.09106 A55 2.10181 0.00000 0.00000 -0.00000 -0.00000 2.10181 A56 2.09028 0.00000 0.00000 -0.00000 -0.00000 2.09028 A57 2.09400 -0.00000 0.00000 -0.00000 -0.00000 2.09400 A58 2.09695 0.00000 0.00000 0.00000 0.00000 2.09695 A59 2.09223 -0.00000 0.00000 -0.00000 -0.00000 2.09222 A60 2.09169 -0.00000 0.00000 0.00000 0.00000 2.09169 A61 2.09049 0.00000 0.00000 0.00000 0.00000 2.09049 A62 2.10100 0.00000 0.00000 -0.00000 -0.00000 2.10100 A63 2.10747 0.00000 0.00000 0.00000 0.00000 2.10747 A64 2.08015 0.00000 0.00000 0.00000 0.00000 2.08015 A65 2.09555 -0.00000 0.00000 -0.00000 -0.00000 2.09555 A66 2.10181 -0.00000 0.00000 -0.00000 -0.00000 2.10180 A67 2.13590 0.00000 0.00000 0.00000 0.00000 2.13590 A68 2.04547 -0.00000 0.00000 -0.00000 -0.00000 2.04547 A69 2.08975 0.00000 0.00000 0.00000 0.00000 2.08975 A70 2.08893 -0.00000 0.00000 -0.00000 -0.00000 2.08893 A71 2.10449 -0.00000 0.00000 -0.00000 -0.00000 2.10449 A72 2.07042 0.00000 0.00000 0.00000 0.00000 2.07042 A73 2.07429 0.00000 0.00000 0.00000 0.00000 2.07429 A74 2.13847 -0.00000 0.00000 -0.00000 -0.00000 2.13847 A75 2.06400 0.00000 0.00000 0.00000 0.00000 2.06400 A76 2.09697 -0.00000 0.00000 -0.00000 -0.00000 2.09697 A77 2.12219 -0.00000 0.00000 -0.00000 -0.00000 2.12219 A78 2.07743 -0.00000 0.00000 -0.00000 -0.00000 2.07743 A79 2.12314 -0.00000 0.00000 -0.00000 -0.00000 2.12314 A80 2.08261 0.00000 0.00000 0.00000 0.00000 2.08261 A81 2.07537 -0.00000 0.00000 0.00000 0.00000 2.07537 A82 2.05636 -0.00000 0.00000 -0.00000 -0.00000 2.05636 A83 2.15123 0.00000 0.00000 0.00000 0.00000 2.15123 A84 3.14006 0.00000 0.00000 0.00000 0.00000 3.14006 A85 3.14321 0.00000 0.00000 0.00000 0.00000 3.14322 D1 -0.00011 -0.00000 0.00000 -0.00000 -0.00000 -0.00011 D2 3.13486 -0.00000 0.00000 -0.00001 -0.00001 3.13485 D3 0.00582 0.00000 0.00000 0.00000 0.00000 0.00582 D4 -3.11403 0.00000 0.00000 -0.00000 -0.00000 -3.11403 D5 1.19293 0.00000 0.00000 -0.00000 -0.00000 1.19292 D6 -0.90578 -0.00000 0.00000 -0.00000 -0.00000 -0.90578 D7 -2.98556 -0.00000 0.00000 -0.00000 -0.00000 -2.98557 D8 0.00637 -0.00000 0.00000 -0.00000 -0.00000 0.00637 D9 3.07665 -0.00000 0.00000 0.00000 0.00000 3.07666 D10 -0.00848 -0.00000 0.00000 -0.00000 -0.00000 -0.00848 D11 -3.13962 0.00000 0.00000 0.00000 0.00000 -3.13962 D12 -3.07259 -0.00000 0.00000 -0.00000 -0.00000 -3.07259 D13 0.07946 -0.00000 0.00000 -0.00000 -0.00000 0.07945 D14 -1.38410 0.00000 0.00000 0.00000 0.00000 -1.38410 D15 2.76128 -0.00000 0.00000 0.00000 0.00000 2.76128 D16 0.71209 -0.00000 0.00000 0.00000 0.00000 0.71209 D17 1.67180 0.00000 0.00000 0.00000 0.00000 1.67181 D18 -0.46600 0.00000 0.00000 0.00000 0.00000 -0.46600 D19 -2.51519 0.00000 0.00000 0.00000 0.00000 -2.51518 D20 -0.00246 0.00000 0.00000 0.00000 0.00000 -0.00246 D21 3.13092 0.00000 0.00000 0.00000 0.00000 3.13093 D22 -0.00238 -0.00000 0.00000 -0.00000 -0.00000 -0.00238 D23 -3.13562 -0.00000 0.00000 -0.00000 -0.00000 -3.13562 D24 0.00638 0.00000 0.00000 0.00000 0.00000 0.00638 D25 3.13693 0.00000 0.00000 0.00000 0.00000 3.13693 D26 -0.00567 0.00000 0.00000 0.00000 0.00000 -0.00567 D27 -3.14061 0.00000 0.00000 0.00001 0.00001 -3.14060 D28 0.01041 0.00000 0.00000 -0.00000 -0.00000 0.01041 D29 -3.14120 0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 3.13991 D85 0.00561 0.00000 0.00000 -0.00000 -0.00000 0.00561 D86 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D87 -3.11845 -0.00000 0.00000 -0.00000 -0.00000 -3.11845 D88 0.01439 -0.00000 0.00000 -0.00000 -0.00000 0.01439 D89 3.13984 -0.00000 0.00000 -0.00000 -0.00000 3.13984 D90 0.00067 -0.00000 0.00000 -0.00000 -0.00000 0.00067 D91 0.00694 -0.00000 0.00000 -0.00000 -0.00000 0.00693 D92 -3.13223 -0.00000 0.00000 -0.00000 -0.00000 -3.13223 D93 3.14032 0.00000 0.00000 0.00000 0.00000 3.14032 D94 0.00122 0.00000 0.00000 0.00000 0.00000 0.00122 D95 -0.00370 0.00000 0.00000 0.00000 0.00000 -0.00370 D96 3.14038 -0.00000 0.00000 0.00000 0.00000 3.14038 D97 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D98 -3.13370 -0.00000 0.00000 0.00000 0.00000 -3.13370 D99 3.13956 0.00000 0.00000 0.00000 0.00000 3.13957 D100 0.00539 -0.00000 0.00000 0.00000 0.00000 0.00539 D101 3.13400 -0.00000 0.00000 -0.00000 -0.00000 3.13400 D102 -0.01415 0.00000 0.00000 0.00000 0.00000 -0.01415 D103 -0.00351 -0.00000 0.00000 0.00000 0.00000 -0.00351 D104 3.13152 0.00000 0.00000 0.00000 0.00000 3.13152 D105 0.03077 0.00000 0.00000 -0.00000 -0.00000 0.03077 D106 -3.13430 0.00000 0.00000 0.00000 0.00000 -3.13430 D107 -3.11498 -0.00000 0.00000 -0.00000 -0.00000 -3.11499 D108 0.00313 0.00000 0.00000 -0.00000 -0.00000 0.00313 D109 -3.14026 0.00000 0.00000 0.00000 0.00000 -3.14026 D110 -0.00066 -0.00000 0.00000 -0.00000 -0.00000 -0.00066 D111 0.00795 -0.00000 0.00000 -0.00000 -0.00000 0.00795 D112 -3.13564 -0.00000 0.00000 -0.00000 -0.00000 -3.13564 D113 -3.13826 -0.00000 0.00000 -0.00000 -0.00000 -3.13826 D114 -0.00363 -0.00000 0.00000 -0.00000 -0.00000 -0.00363 D115 0.00533 0.00000 0.00000 0.00000 0.00000 0.00534 D116 3.13996 0.00000 0.00000 0.00000 0.00000 3.13996 D117 -0.00564 -0.00000 0.00000 -0.00000 -0.00000 -0.00564 D118 3.13151 -0.00000 0.00000 0.00000 0.00000 3.13151 D119 -3.14016 -0.00000 0.00000 -0.00000 -0.00000 -3.14016 D120 -0.00302 0.00000 0.00000 0.00000 0.00000 -0.00302 D121 3.11986 0.00000 0.00000 0.00000 0.00000 3.11986 D122 0.00151 0.00000 0.00000 0.00000 0.00000 0.00151 D123 -0.01739 0.00000 0.00000 0.00000 0.00000 -0.01739 D124 -3.13574 -0.00000 0.00000 -0.00000 -0.00000 -3.13574 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000228 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-1.196564D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901153 8.086279 6.690733 2 9 0 -1.728366 11.014385 3.034131 3 9 0 2.309228 9.219938 -0.088458 4 8 0 1.183023 8.321556 4.465789 5 7 0 1.082108 11.276531 4.991511 6 7 0 2.353306 11.065661 5.388066 7 7 0 2.189118 12.999834 4.228908 8 7 0 -0.473192 7.322541 6.508631 9 7 0 3.562762 4.013004 12.045128 10 6 0 2.973054 12.125782 4.907893 11 6 0 1.006472 12.426894 4.299481 12 6 0 0.044191 10.308587 5.234527 13 6 0 0.064049 9.132850 4.228538 14 6 0 -1.251570 8.307420 4.386445 15 6 0 -1.243542 7.077583 3.477986 16 6 0 -1.419510 7.883123 5.814511 17 6 0 -2.169793 7.365892 8.062212 18 6 0 -0.873571 7.026029 7.791395 19 6 0 2.812865 4.525982 11.325768 20 6 0 0.072004 6.389152 8.713281 21 6 0 -0.186740 6.321735 10.085613 22 6 0 0.705715 5.710472 10.944437 23 6 0 1.886741 5.156829 10.440908 24 6 0 2.159069 5.225031 9.072421 25 6 0 1.257289 5.835954 8.221099 26 6 0 0.181200 9.636754 2.802573 27 6 0 1.215627 9.197569 1.983110 28 6 0 1.303579 9.659256 0.682831 29 6 0 0.394439 10.553036 0.148337 30 6 0 -0.638783 11.002665 0.958326 31 6 0 -0.723225 10.538857 2.255421 32 1 0 4.028629 12.277108 5.059653 33 1 0 0.081386 12.794392 3.887268 34 1 0 1.035047 7.887697 5.321171 35 1 0 -2.084295 8.956778 4.115797 36 1 0 -2.728251 7.215768 8.969672 37 1 0 -1.085740 6.764813 10.490637 38 1 0 0.501033 5.664395 12.004123 39 1 0 3.072620 4.797710 8.685249 40 1 0 1.460741 5.884224 7.161740 41 1 0 1.945484 8.504561 2.369600 42 1 0 0.500679 10.889585 -0.871969 43 1 0 -1.373826 11.707993 0.599936 44 1 0 -0.910515 10.826675 5.195705 45 1 0 0.187960 9.910932 6.236566 46 1 0 -0.383988 6.452763 3.711914 47 1 0 -2.151522 6.493600 3.618079 48 1 0 -1.181197 7.376833 2.433268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829076 0.000000 3 F 8.625004 5.410432 0.000000 4 O 4.656847 4.216297 4.776672 0.000000 5 N 5.378795 3.434941 5.616181 3.003072 0.000000 6 N 6.179239 4.712079 5.779356 3.122542 1.348209 7 N 7.490959 4.551503 5.739486 4.791099 2.185591 8 N 2.551755 5.222770 7.406994 2.813233 4.511613 9 N 9.329701 12.578293 13.263010 9.037321 10.424298 10 C 7.348633 5.181654 5.817914 4.227506 2.074583 11 C 6.310987 3.328007 5.588896 4.112497 1.344604 12 C 3.966641 2.912362 5.886402 2.415821 1.439876 13 C 3.993763 2.859989 4.866710 1.402351 2.492778 14 C 2.842494 3.063290 5.791091 2.435926 3.824628 15 C 3.753250 3.991300 5.470958 2.900248 5.032948 16 C 1.733293 4.198894 7.108840 2.963857 4.295421 17 C 1.713126 6.227998 9.483277 5.008884 5.941141 18 C 2.539031 6.266516 8.776989 4.119177 5.452596 19 C 8.173693 11.466185 12.351981 8.007626 9.417444 20 C 3.976255 7.542338 9.512578 4.796846 6.225621 21 C 4.691147 8.609354 10.869276 6.120290 7.218716 22 C 6.062009 9.830014 11.688130 7.001318 8.158432 23 C 6.750513 10.111395 11.294021 6.797997 8.233718 24 C 6.282120 9.224409 9.995176 5.635796 7.377962 25 C 4.969771 7.914223 9.033641 4.504007 6.329360 26 C 5.198333 2.365994 3.613904 2.345141 2.879575 27 C 6.351737 3.615600 2.342618 2.632899 3.659288 28 C 7.499928 4.069114 1.341349 4.014318 4.607532 29 C 7.729732 3.612056 2.345132 4.923592 4.944963 30 C 6.817926 2.344418 3.600646 4.775942 4.393524 31 C 5.516385 1.357507 4.053282 3.665505 3.359996 32 H 8.261074 6.232190 6.229421 4.908823 3.112520 33 H 6.238692 2.677960 5.791926 4.642687 2.127133 34 H 4.172387 4.758486 5.715111 0.970468 3.405156 35 H 2.838190 2.351688 6.086712 3.346844 4.021721 36 H 2.445659 7.117577 10.556639 6.066778 6.843566 37 H 4.413759 8.606469 11.378520 6.623408 7.436098 38 H 6.758144 10.679578 12.733499 8.021976 9.000581 39 H 7.104840 9.676345 9.854786 5.813081 7.718870 40 H 4.908871 7.316154 8.025727 3.644978 5.824966 41 H 6.506692 4.498666 2.585754 2.238046 3.911988 42 H 8.753596 4.499093 2.583111 5.962552 5.904928 43 H 7.248955 2.555797 4.497688 5.740231 5.050119 44 H 3.702366 2.318732 6.393022 3.345339 2.052953 45 H 3.616386 3.891722 6.706950 2.579131 2.052930 46 H 4.228222 4.803660 5.417887 2.552692 5.201495 47 H 3.541155 4.577943 6.408559 3.896052 5.934569 48 H 4.646243 3.727227 4.683931 3.257787 5.184091 6 7 8 9 10 6 N 0.000000 7 N 2.260892 0.000000 8 N 4.822417 6.672083 0.000000 9 N 9.773394 11.989300 7.608861 0.000000 10 C 1.318526 1.356297 6.124549 10.821509 0.000000 11 C 2.202711 1.316014 5.755360 11.718499 2.080451 12 C 2.434902 3.585358 3.287476 9.919627 3.462243 13 C 3.212625 4.412424 2.960519 9.977620 4.228649 14 C 4.648254 5.820816 2.465671 10.013752 5.718325 15 C 5.700042 6.886225 3.136599 10.290196 6.731168 16 C 4.954245 6.458876 1.300605 8.866873 6.173875 17 C 6.426334 8.089229 2.300858 7.743879 7.684735 18 C 5.701522 7.599851 1.376120 6.844970 7.008465 19 C 8.845049 11.070712 6.467126 1.158867 9.948454 20 C 6.175040 8.263951 2.455389 5.378910 7.470341 21 C 7.143081 9.194711 3.725381 4.819617 8.395239 22 C 7.890872 10.021657 4.864665 3.500806 9.095982 23 C 7.788657 10.009651 5.071725 2.586678 8.964409 24 C 6.908340 9.160136 4.231001 3.503762 8.101002 25 C 6.047905 8.253913 2.852551 4.823023 7.313215 26 C 3.666687 4.168510 4.417995 11.335183 4.292095 27 C 4.046950 4.522003 5.181523 11.559973 4.496370 28 C 5.021866 4.951597 6.523580 12.887431 5.169338 29 C 5.617357 5.085150 7.186252 13.940729 5.637034 30 C 5.345948 4.762606 6.661578 13.763195 5.468623 31 C 4.422220 4.293344 5.338258 12.521773 4.818341 32 H 2.093362 2.143891 6.849355 10.830942 1.077111 33 H 3.225294 2.145101 6.092639 12.481323 3.138543 34 H 3.441182 5.353398 2.001062 8.161752 4.678465 35 H 5.075269 5.883975 3.315424 10.918079 6.020530 36 H 7.312441 8.950463 3.339673 7.700193 8.550506 37 H 7.507367 9.423876 4.067266 5.621163 8.739613 38 H 8.739382 10.821842 5.822285 3.478931 9.910443 39 H 7.118710 9.376267 4.866746 3.484937 8.244936 40 H 5.548863 7.730714 2.497078 5.636261 6.806171 41 H 3.979534 4.870715 4.937483 10.789139 4.540052 42 H 6.530793 5.772601 8.255027 14.950422 6.406842 43 H 6.101663 5.247177 7.413232 14.648385 6.134200 44 H 3.278208 3.907051 3.767490 10.646639 4.105195 45 H 2.596550 4.192450 2.685314 8.939477 3.798378 46 H 5.619706 7.053531 2.930204 9.537909 6.699496 47 H 6.658083 7.845085 3.443723 10.479578 7.723107 48 H 5.901779 6.797168 4.136762 11.234249 6.777469 11 12 13 14 15 11 C 0.000000 12 C 2.507492 0.000000 13 C 3.426940 1.547503 0.000000 14 C 4.698551 2.530397 1.561129 0.000000 15 C 5.861104 3.896547 2.548969 1.529006 0.000000 16 C 5.369037 2.891657 2.505609 1.499202 2.477742 17 C 7.061199 4.642950 4.775903 3.903956 4.685743 18 C 6.700550 4.260874 4.244029 3.657668 4.329553 19 C 10.726424 8.843489 8.896623 8.886682 9.195259 20 C 7.537187 5.240656 5.257458 4.914582 5.441775 21 C 8.495648 6.283419 6.501584 6.128403 6.734157 22 C 9.452842 7.360934 7.564900 7.319997 7.836867 23 C 9.557502 7.552616 7.597664 7.512107 7.872119 24 C 8.716437 6.711534 6.566838 6.564446 6.804955 25 C 7.673492 5.513226 5.313557 5.206447 5.503900 26 C 3.272108 2.526763 1.516911 2.515673 3.005899 27 C 3.979681 3.630198 2.524335 3.557449 3.574424 28 C 4.563799 4.767141 3.792832 4.698191 4.578837 29 C 4.595425 5.104092 4.332911 5.070867 5.084124 30 C 3.987307 4.385669 3.832032 4.403618 4.703264 31 C 3.276388 3.084967 2.547518 3.130451 3.707535 32 H 3.119893 4.447628 5.127865 6.640190 7.571823 33 H 1.077384 2.827669 3.677452 4.707320 5.882588 34 H 4.652847 2.617253 1.920180 2.505693 3.040655 35 H 4.650622 2.758514 2.158494 1.090113 2.155236 36 H 7.931877 5.585989 5.826706 4.937435 5.690525 37 H 8.646787 6.439082 6.792901 6.298278 7.021396 38 H 10.263935 8.222205 8.525308 8.251438 8.816783 39 H 9.039269 7.172770 6.907041 7.035368 7.137413 40 H 7.155796 5.029488 4.594344 4.575016 4.723060 41 H 4.471117 3.882941 2.718491 3.785192 3.665334 42 H 5.418767 6.151035 5.412202 6.114643 6.041173 43 H 4.457496 5.044655 4.676066 5.090824 5.453516 44 H 2.653066 1.086915 2.180420 2.667933 4.137288 45 H 3.279073 1.087603 2.157068 2.840149 4.205571 46 H 6.161888 4.167622 2.765955 2.155793 1.088097 47 H 6.755829 4.689157 3.499580 2.165697 1.088619 48 H 5.811348 4.236014 2.803075 2.164681 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.425409 0.000000 18 C 2.222775 1.367128 0.000000 19 C 7.717340 6.598694 5.686109 0.000000 20 C 3.586005 2.530527 1.466151 4.220048 0.000000 21 C 4.711684 3.019423 2.496238 3.709493 1.398137 22 C 5.962644 4.395017 3.763842 2.447143 2.416661 23 C 6.306149 5.195539 4.258304 1.427813 2.792237 24 C 5.521382 4.933848 3.752536 2.448201 2.416610 25 C 4.140992 3.756440 2.478202 3.711444 1.397559 26 C 3.835266 6.192559 5.728593 10.280589 6.745022 27 C 4.832324 7.195248 6.543433 10.566937 7.381754 28 C 6.074867 8.472254 7.887050 11.912202 8.757767 29 C 6.521071 8.908568 8.512576 12.927069 9.528911 30 C 5.824398 8.126211 7.909462 12.702171 9.051467 31 C 4.494982 6.773410 6.558168 11.442456 7.717279 32 H 7.039825 8.459067 7.685558 10.041027 7.979467 33 H 5.485209 7.208784 7.030516 11.452460 8.019824 34 H 2.503649 4.249304 3.238410 7.107528 3.831384 35 H 2.116673 4.255869 4.324773 9.777413 5.690271 36 H 3.480403 1.076056 2.205488 6.594702 2.930949 37 H 4.819562 2.726484 2.720139 4.572628 2.154179 38 H 6.850003 5.056389 4.635803 2.664717 3.396908 39 H 6.159557 5.870828 4.619178 2.667142 3.396641 40 H 3.755857 4.023302 2.673798 4.583905 2.142620 41 H 4.855593 7.116031 6.287209 9.838414 6.944579 42 H 7.578585 9.968321 9.584858 13.950858 10.597862 43 H 6.467110 8.670234 8.595820 13.570303 9.808510 44 H 3.050655 4.666868 4.602595 9.546725 5.747198 45 H 2.621851 3.920359 3.444853 7.860521 4.307029 46 H 2.745751 4.790407 4.148553 8.479571 5.022514 47 H 2.700172 4.528968 4.396954 9.376840 5.560221 48 H 3.427233 5.715107 5.378403 10.156595 6.479552 21 22 23 24 25 21 C 0.000000 22 C 1.381194 0.000000 23 C 2.404696 1.398172 0.000000 24 C 2.780672 2.419160 1.396987 0.000000 25 C 2.407823 2.781465 2.405197 1.382456 0.000000 26 C 8.010456 9.054323 9.017914 7.917466 6.705556 27 C 8.711349 9.629395 9.397464 8.181044 7.086233 28 C 10.088231 11.011398 10.762527 9.527824 8.452530 29 C 10.816243 11.836515 11.716784 10.542335 9.389614 30 C 10.267562 11.381450 11.422410 10.346380 9.112512 31 C 8.909761 10.042618 10.138064 9.111304 7.850417 32 H 8.859801 9.423011 9.178450 8.326425 7.691783 33 H 8.965860 10.018749 10.224571 9.407327 8.281587 34 H 5.161870 6.039030 5.864702 4.735514 3.559301 35 H 6.795798 8.059341 8.379485 7.516661 6.144854 36 H 2.916144 4.237657 5.263261 5.278209 4.283547 37 H 1.081002 2.127647 3.379901 3.861484 3.391662 38 H 2.141451 1.080256 2.149756 3.396617 3.861688 39 H 3.860971 3.396955 2.148863 1.080315 2.142152 40 H 3.384470 3.861223 3.385782 2.138434 1.079798 41 H 8.297467 9.103395 8.738237 7.465169 6.468007 42 H 11.891442 12.903205 12.758011 11.564096 10.430509 43 H 10.972648 12.136863 12.263514 11.238022 9.974253 44 H 6.688014 7.863564 8.214861 7.471927 6.225727 45 H 5.276164 6.330560 6.569920 5.821084 4.656961 46 H 6.378096 7.351723 7.219073 6.058836 4.838077 47 H 6.761575 7.902696 8.040244 7.066846 5.765438 48 H 7.788489 8.875651 8.857932 7.737311 6.466800 26 27 28 29 30 26 C 0.000000 27 C 1.390842 0.000000 28 C 2.398656 1.382612 0.000000 29 C 2.816027 2.424465 1.382412 0.000000 30 C 2.437074 2.783414 2.377692 1.387731 0.000000 31 C 1.389658 2.373258 2.711950 2.385199 1.380110 32 H 5.183492 5.182823 5.782354 6.348290 6.342699 33 H 3.340240 4.224861 4.646639 4.370502 3.508224 34 H 3.183017 3.590408 4.972397 5.854282 5.615973 35 H 2.705438 3.936473 4.874057 4.942965 4.030482 36 H 7.235965 8.264004 9.534046 9.935014 9.104292 37 H 8.304187 9.142900 10.501415 11.113268 10.441462 38 H 10.027485 10.649633 12.032234 12.824579 12.320956 39 H 8.147548 8.229572 9.529052 10.638388 10.582123 40 H 5.892457 6.152768 7.500122 8.492504 8.311967 41 H 2.140567 1.078112 2.142557 3.396468 3.861432 42 H 3.895370 3.394929 2.139103 1.079619 2.158967 43 H 3.399962 3.862727 3.372343 2.159775 1.079916 44 H 2.887011 4.182730 5.160534 5.220508 4.249729 45 H 3.444928 4.433607 5.670266 6.125476 5.452999 46 H 3.359188 3.616835 4.722799 5.487920 5.324358 47 H 3.998258 4.617604 5.529447 5.916084 5.449251 48 H 2.664537 3.043433 3.800999 4.218033 3.951750 31 32 33 34 35 31 C 0.000000 32 H 5.784924 0.000000 33 H 2.897889 4.150035 0.000000 34 H 4.418031 5.319479 5.200115 0.000000 35 H 2.795798 7.020206 4.412446 3.510863 0.000000 36 H 7.755270 9.303807 8.052697 5.284455 5.196720 37 H 9.066069 9.275654 9.017898 5.699297 6.814720 38 H 10.967971 10.217512 10.811858 7.063292 8.930252 39 H 9.418699 8.366617 9.793621 5.001674 8.048075 40 H 7.106848 7.202901 7.770148 2.753691 5.593356 41 H 3.357589 5.080156 4.917400 3.149792 4.415068 42 H 3.376613 7.039587 5.143387 6.903033 5.941014 43 H 2.128565 7.028477 3.755591 6.533559 4.520534 44 H 2.960268 5.149506 2.562769 3.526832 2.457738 45 H 4.132077 4.662043 3.720872 2.376760 3.251341 46 H 4.351164 7.430382 6.361099 2.581163 3.053565 47 H 4.501220 8.586115 6.690166 3.872758 2.513860 48 H 3.199964 7.619244 5.749624 3.675963 2.478451 36 37 38 39 40 36 H 0.000000 37 H 2.283536 0.000000 38 H 4.694990 2.453449 0.000000 39 H 6.291106 4.941749 4.287088 0.000000 40 H 4.752818 4.282704 4.941461 2.469767 0.000000 41 H 8.189368 8.841170 10.147760 7.409360 5.483225 42 H 10.990032 12.191771 13.895912 11.621800 9.513981 43 H 9.595157 11.060922 13.042073 11.528017 9.219996 44 H 5.530428 6.675757 8.660032 8.024381 5.823741 45 H 4.820588 5.442197 7.169087 6.361003 4.323227 46 H 5.807044 6.822091 8.376486 6.278646 3.953171 47 H 5.430810 6.959993 8.834556 7.472879 5.096795 48 H 6.718921 8.081144 9.867300 7.989625 5.618377 41 42 43 44 45 41 H 0.000000 42 H 4.275929 0.000000 43 H 4.940800 2.519933 0.000000 44 H 4.640669 6.229935 4.702390 0.000000 45 H 4.474393 7.182396 6.118840 1.768791 0.000000 46 H 3.382030 6.440498 6.187215 4.648653 4.319714 47 H 4.731609 6.820512 6.074858 4.775410 4.899777 48 H 3.324448 5.108104 4.707139 4.427836 4.770883 46 47 48 46 H 0.000000 47 H 1.770494 0.000000 48 H 1.767593 1.767883 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393423 0.0703519 0.0656439 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.7055936139 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.6657710643 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65150.chk" B after Tr= -0.000018 -0.000012 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= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 1.88D-15 for 3472 3294. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 2212 2102. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54787844 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 -0.000000197 0.000000487 -0.000000571 2 9 0.000000986 0.000001057 0.000000249 3 9 0.000001054 0.000000748 0.000000421 4 8 0.000000128 -0.000000003 0.000000065 5 7 0.000000616 0.000000063 0.000000665 6 7 0.000000799 -0.000000557 0.000000912 7 7 0.000001243 -0.000000270 0.000001221 8 7 -0.000000402 -0.000000035 -0.000000502 9 7 -0.000002111 -0.000002244 -0.000000527 10 6 0.000000967 -0.000000469 0.000001259 11 6 0.000001128 0.000000116 0.000001022 12 6 0.000000432 -0.000000010 0.000000332 13 6 0.000000301 0.000000518 0.000000093 14 6 0.000000152 0.000000576 -0.000000278 15 6 -0.000000042 0.000000857 -0.000000535 16 6 -0.000000328 0.000000402 -0.000000454 17 6 -0.000000707 0.000000083 -0.000000677 18 6 -0.000000866 -0.000000239 -0.000000392 19 6 -0.000002120 -0.000001850 -0.000000776 20 6 -0.000001011 -0.000000659 -0.000000521 21 6 -0.000001154 -0.000000960 -0.000000416 22 6 -0.000001211 -0.000001442 -0.000000695 23 6 -0.000001631 -0.000001443 -0.000000484 24 6 -0.000001427 -0.000001304 -0.000000172 25 6 -0.000000926 -0.000000983 -0.000000409 26 6 0.000000710 0.000000601 0.000000214 27 6 0.000000704 0.000000555 0.000000287 28 6 0.000000891 0.000000888 0.000000456 29 6 0.000001342 0.000001170 0.000000452 30 6 0.000001304 0.000001233 0.000000422 31 6 0.000000957 0.000000994 0.000000278 32 1 0.000001005 -0.000000822 0.000001414 33 1 0.000001330 0.000000419 0.000000933 34 1 -0.000000139 -0.000000152 -0.000000018 35 1 0.000000302 0.000000895 -0.000000261 36 1 -0.000000836 -0.000000048 -0.000000733 37 1 -0.000001225 -0.000000725 -0.000000621 38 1 -0.000001689 -0.000001478 -0.000000710 39 1 -0.000001486 -0.000001389 -0.000000428 40 1 -0.000000931 -0.000000664 -0.000000499 41 1 0.000000465 0.000000309 0.000000240 42 1 0.000001539 0.000001383 0.000000571 43 1 0.000001515 0.000001515 0.000000464 44 1 0.000000630 0.000000366 0.000000324 45 1 0.000000245 -0.000000131 0.000000295 46 1 -0.000000258 0.000000568 -0.000000583 47 1 -0.000000239 0.000001024 -0.000000834 48 1 0.000000191 0.000001051 -0.000000490 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002244 RMS 0.000000862 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000368 RMS 0.000000058 Search for a local minimum. Step number 233 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 233 DE= 1.27D-11 DEPred=-1.20D-11 R=-1.06D+00 Trust test=-1.06D+00 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00173 0.00196 0.00310 0.00371 0.00691 Eigenvalues --- 0.00860 0.01142 0.01376 0.01700 0.01776 Eigenvalues --- 0.01839 0.01878 0.01945 0.02113 0.02127 Eigenvalues --- 0.02183 0.02194 0.02222 0.02231 0.02237 Eigenvalues --- 0.02247 0.02257 0.02267 0.02281 0.02296 Eigenvalues --- 0.02310 0.02319 0.02320 0.02335 0.02404 Eigenvalues --- 0.02503 0.02589 0.02658 0.03770 0.04565 Eigenvalues --- 0.04861 0.05001 0.05392 0.05463 0.05590 Eigenvalues --- 0.05706 0.06019 0.06601 0.06758 0.07133 Eigenvalues --- 0.07617 0.08081 0.08322 0.09526 0.12798 Eigenvalues --- 0.15292 0.15551 0.15887 0.15922 0.15996 Eigenvalues --- 0.16001 0.16001 0.16003 0.16006 0.16021 Eigenvalues --- 0.16031 0.16130 0.16233 0.16700 0.17182 Eigenvalues --- 0.19021 0.19625 0.20968 0.22059 0.22245 Eigenvalues --- 0.22712 0.23006 0.23139 0.23777 0.24111 Eigenvalues --- 0.24488 0.24647 0.24897 0.25001 0.25008 Eigenvalues --- 0.25607 0.25786 0.26023 0.26425 0.27438 Eigenvalues --- 0.29720 0.29863 0.30634 0.30965 0.32535 Eigenvalues --- 0.33769 0.34294 0.34803 0.34988 0.35047 Eigenvalues --- 0.35136 0.35329 0.35526 0.35894 0.35955 Eigenvalues --- 0.35992 0.36022 0.36034 0.36084 0.36179 Eigenvalues --- 0.36504 0.36575 0.36637 0.37341 0.38356 Eigenvalues --- 0.39233 0.41306 0.41933 0.42929 0.43212 Eigenvalues --- 0.43499 0.44250 0.46140 0.46472 0.47200 Eigenvalues --- 0.47266 0.47540 0.48007 0.48353 0.48635 Eigenvalues --- 0.48856 0.50051 0.51082 0.52332 0.52822 Eigenvalues --- 0.53079 0.53695 0.54955 0.56202 0.60955 Eigenvalues --- 0.64658 0.68365 1.29424 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 233 232 231 230 229 228 227 226 225 224 RFO step: Lambda=-5.85607885D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.34998 0.65002 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002419 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27545 -0.00000 0.00000 -0.00000 -0.00000 3.27545 R2 3.23734 -0.00000 0.00000 -0.00000 0.00000 3.23734 R3 2.56532 -0.00000 -0.00000 0.00000 -0.00000 2.56532 R4 2.53478 0.00000 0.00000 -0.00000 0.00000 2.53478 R5 2.65006 0.00000 0.00000 -0.00000 0.00000 2.65006 R6 1.83392 0.00000 -0.00000 0.00000 0.00000 1.83392 R7 2.54774 0.00000 0.00000 -0.00000 0.00000 2.54775 R8 2.54093 -0.00000 -0.00000 0.00000 -0.00000 2.54093 R9 2.72097 0.00000 0.00000 -0.00000 0.00000 2.72097 R10 2.49165 0.00000 -0.00000 0.00000 -0.00000 2.49165 R11 2.56303 0.00000 -0.00000 -0.00000 -0.00000 2.56303 R12 2.48691 -0.00000 0.00000 -0.00000 0.00000 2.48691 R13 2.45779 0.00000 0.00000 0.00000 0.00000 2.45779 R14 2.60049 0.00000 -0.00000 0.00000 -0.00000 2.60049 R15 2.18994 -0.00000 -0.00000 0.00000 -0.00000 2.18994 R16 2.03545 0.00000 0.00000 -0.00000 0.00000 2.03545 R17 2.03596 -0.00000 -0.00000 -0.00000 -0.00000 2.03596 R18 2.92436 -0.00000 -0.00000 0.00000 -0.00000 2.92436 R19 2.05397 -0.00000 0.00000 -0.00000 0.00000 2.05397 R20 2.05527 0.00000 0.00000 0.00000 0.00000 2.05527 R21 2.95011 0.00000 0.00000 -0.00000 0.00000 2.95011 R22 2.86655 -0.00000 -0.00000 0.00000 -0.00000 2.86655 R23 2.88940 -0.00000 -0.00000 0.00000 -0.00000 2.88940 R24 2.83308 -0.00000 -0.00000 -0.00000 -0.00000 2.83308 R25 2.06002 -0.00000 0.00000 -0.00000 -0.00000 2.06002 R26 2.05621 -0.00000 -0.00000 0.00000 -0.00000 2.05621 R27 2.05719 0.00000 0.00000 -0.00000 0.00000 2.05719 R28 2.05700 0.00000 0.00000 -0.00000 0.00000 2.05700 R29 2.58350 -0.00000 -0.00000 0.00000 -0.00000 2.58350 R30 2.03345 0.00000 0.00000 -0.00000 0.00000 2.03345 R31 2.77062 0.00000 -0.00000 0.00000 -0.00000 2.77062 R32 2.69818 -0.00000 -0.00000 -0.00000 -0.00000 2.69818 R33 2.64210 0.00000 -0.00000 0.00000 -0.00000 2.64210 R34 2.64100 0.00000 -0.00000 0.00000 0.00000 2.64100 R35 2.61008 -0.00000 0.00000 -0.00000 0.00000 2.61008 R36 2.04280 0.00000 0.00000 -0.00000 0.00000 2.04280 R37 2.64216 -0.00000 -0.00000 0.00000 -0.00000 2.64216 R38 2.04139 -0.00000 -0.00000 -0.00000 -0.00000 2.04139 R39 2.63992 -0.00000 -0.00000 -0.00000 -0.00000 2.63992 R40 2.61246 -0.00000 -0.00000 0.00000 -0.00000 2.61246 R41 2.04150 -0.00000 -0.00000 0.00000 -0.00000 2.04150 R42 2.04052 0.00000 0.00000 0.00000 0.00000 2.04052 R43 2.62831 -0.00000 -0.00000 0.00000 -0.00000 2.62831 R44 2.62607 0.00000 0.00000 -0.00000 0.00000 2.62607 R45 2.61276 -0.00000 -0.00000 0.00000 0.00000 2.61276 R46 2.03734 -0.00000 -0.00000 0.00000 -0.00000 2.03734 R47 2.61238 -0.00000 -0.00000 0.00000 -0.00000 2.61238 R48 2.62243 -0.00000 0.00000 -0.00000 0.00000 2.62243 R49 2.04018 -0.00000 -0.00000 0.00000 -0.00000 2.04018 R50 2.60803 -0.00000 -0.00000 -0.00000 -0.00000 2.60803 R51 2.04074 0.00000 0.00000 -0.00000 0.00000 2.04075 A1 1.56128 0.00000 0.00000 0.00000 0.00000 1.56128 A2 1.86094 0.00000 0.00000 0.00000 0.00000 1.86094 A3 1.91584 0.00000 0.00000 -0.00000 -0.00000 1.91584 A4 2.12337 0.00000 -0.00000 0.00000 -0.00000 2.12337 A5 2.24138 -0.00000 -0.00000 0.00000 0.00000 2.24138 A6 1.78269 -0.00000 -0.00000 0.00000 -0.00000 1.78269 A7 1.78443 0.00000 0.00000 -0.00000 0.00000 1.78443 A8 1.95915 0.00000 -0.00000 -0.00000 -0.00000 1.95915 A9 2.01394 -0.00000 0.00000 0.00000 0.00000 2.01394 A10 2.12032 -0.00000 0.00000 -0.00000 -0.00000 2.12032 A11 2.14890 0.00000 -0.00000 0.00000 0.00000 2.14890 A12 1.92785 -0.00000 -0.00000 0.00000 -0.00000 1.92785 A13 2.13772 0.00000 0.00000 -0.00000 0.00000 2.13772 A14 2.21756 -0.00000 -0.00000 0.00000 -0.00000 2.21756 A15 1.97336 0.00000 0.00000 0.00000 0.00000 1.97336 A16 1.88252 -0.00000 -0.00000 0.00000 -0.00000 1.88252 A17 1.88178 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000152 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-2.400639D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901145 8.086291 6.690735 2 9 0 -1.728372 11.014376 3.034126 3 9 0 2.309241 9.219951 -0.088453 4 8 0 1.183027 8.321563 4.465792 5 7 0 1.082096 11.276538 4.991513 6 7 0 2.353295 11.065674 5.388071 7 7 0 2.189100 12.999845 4.228910 8 7 0 -0.473190 7.322534 6.508627 9 7 0 3.562753 4.012983 12.045124 10 6 0 2.973038 12.125799 4.907899 11 6 0 1.006456 12.426900 4.299482 12 6 0 0.044184 10.308588 5.234527 13 6 0 0.064051 9.132851 4.228538 14 6 0 -1.251565 8.307415 4.386442 15 6 0 -1.243527 7.077576 3.477986 16 6 0 -1.419507 7.883120 5.814509 17 6 0 -2.169785 7.365905 8.062215 18 6 0 -0.873567 7.026031 7.791394 19 6 0 2.812857 4.525965 11.325764 20 6 0 0.072006 6.389151 8.713280 21 6 0 -0.186718 6.321771 10.085617 22 6 0 0.705733 5.710503 10.944440 23 6 0 1.886737 5.156818 10.440905 24 6 0 2.159046 5.224983 9.072412 25 6 0 1.257269 5.835912 8.221091 26 6 0 0.181202 9.636756 2.802573 27 6 0 1.215634 9.197576 1.983113 28 6 0 1.303587 9.659263 0.682834 29 6 0 0.394443 10.553038 0.148338 30 6 0 -0.638784 11.002662 0.958324 31 6 0 -0.723226 10.538854 2.255419 32 1 0 4.028612 12.277130 5.059661 33 1 0 0.081370 12.794392 3.887266 34 1 0 1.035051 7.887700 5.321172 35 1 0 -2.084293 8.956768 4.115790 36 1 0 -2.728241 7.215786 8.969677 37 1 0 -1.085700 6.764885 10.490645 38 1 0 0.501068 5.664455 12.004131 39 1 0 3.072580 4.797630 8.685236 40 1 0 1.460706 5.884154 7.161728 41 1 0 1.945494 8.504573 2.369605 42 1 0 0.500684 10.889588 -0.871968 43 1 0 -1.373830 11.707985 0.599932 44 1 0 -0.910525 10.826670 5.195703 45 1 0 0.187953 9.910934 6.236566 46 1 0 -0.383973 6.452758 3.711922 47 1 0 -2.151507 6.493590 3.618074 48 1 0 -1.181175 7.376823 2.433268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829065 0.000000 3 F 8.625004 5.410432 0.000000 4 O 4.656843 4.216297 4.776673 0.000000 5 N 5.378777 3.434942 5.616180 3.003073 0.000000 6 N 6.179223 4.712079 5.779355 3.122543 1.348209 7 N 7.490941 4.551503 5.739482 4.791098 2.185591 8 N 2.551755 5.222771 7.406995 2.813235 4.511618 9 N 9.329699 12.578298 13.263012 9.037324 10.424313 10 C 7.348616 5.181654 5.817912 4.227506 2.074583 11 C 6.310968 3.328007 5.588894 4.112497 1.344604 12 C 3.966625 2.912362 5.886401 2.415820 1.439876 13 C 3.993757 2.859988 4.866710 1.402351 2.492778 14 C 2.842495 3.063290 5.791091 2.435926 3.824628 15 C 3.753260 3.991301 5.470961 2.900246 5.032948 16 C 1.733293 4.198892 7.108841 2.963857 4.295419 17 C 1.713126 6.227990 9.483277 5.008881 5.941127 18 C 2.539030 6.266513 8.776989 4.119176 5.452592 19 C 8.173692 11.466190 12.351982 8.007629 9.417458 20 C 3.976255 7.542338 9.512578 4.796846 6.225623 21 C 4.691148 8.609341 10.869266 6.120278 7.218691 22 C 6.062009 9.830006 11.688121 7.001309 8.158415 23 C 6.750511 10.111398 11.294022 6.797999 8.233729 24 C 6.282118 9.224424 9.995187 5.635811 7.378000 25 C 4.969769 7.914237 9.033652 4.504025 6.329397 26 C 5.198328 2.365994 3.613904 2.345141 2.879575 27 C 6.351735 3.615600 2.342618 2.632899 3.659288 28 C 7.499926 4.069113 1.341349 4.014318 4.607532 29 C 7.729729 3.612056 2.345132 4.923592 4.944963 30 C 6.817921 2.344418 3.600646 4.775942 4.393524 31 C 5.516378 1.357507 4.053282 3.665506 3.359997 32 H 8.261057 6.232190 6.229419 4.908823 3.112520 33 H 6.238674 2.677960 5.791924 4.642687 2.127133 34 H 4.172383 4.758486 5.715111 0.970468 3.405159 35 H 2.838189 2.351687 6.086712 3.346844 4.021722 36 H 2.445660 7.117569 10.556638 6.066774 6.843549 37 H 4.413759 8.606444 11.378501 6.623385 7.436048 38 H 6.758145 10.679562 12.733484 8.021960 9.000549 39 H 7.104838 9.676369 9.854807 5.813108 7.718929 40 H 4.908868 7.316180 8.025750 3.645015 5.825030 41 H 6.506692 4.498666 2.585754 2.238046 3.911988 42 H 8.753593 4.499093 2.583111 5.962552 5.904928 43 H 7.248948 2.555797 4.497688 5.740231 5.050119 44 H 3.702347 2.318732 6.393023 3.345339 2.052953 45 H 3.616369 3.891723 6.706950 2.579130 2.052930 46 H 4.228228 4.803663 5.417896 2.552693 5.201497 47 H 3.541172 4.577941 6.408560 3.896053 5.934569 48 H 4.646253 3.727231 4.683929 3.257782 5.184090 6 7 8 9 10 6 N 0.000000 7 N 2.260892 0.000000 8 N 4.822422 6.672088 0.000000 9 N 9.773413 11.989321 7.608860 0.000000 10 C 1.318526 1.356297 6.124554 10.821531 0.000000 11 C 2.202711 1.316014 5.755365 11.718516 2.080451 12 C 2.434902 3.585358 3.287480 9.919637 3.462243 13 C 3.212625 4.412423 2.960521 9.977624 4.228649 14 C 4.648255 5.820816 2.465670 10.013751 5.718325 15 C 5.700042 6.886225 3.136592 10.290185 6.731168 16 C 4.954244 6.458873 1.300605 8.866873 6.173873 17 C 6.426320 8.089214 2.300859 7.743877 7.684720 18 C 5.701518 7.599847 1.376120 6.844969 7.008462 19 C 8.845066 11.070730 6.467125 1.158867 9.948474 20 C 6.175043 8.263954 2.455389 5.378910 7.470344 21 C 7.143054 9.194683 3.725379 4.819616 8.395211 22 C 7.890853 10.021638 4.864662 3.500805 9.095962 23 C 7.788671 10.009665 5.071725 2.586678 8.964424 24 C 6.908385 9.160180 4.231003 3.503762 8.101050 25 C 6.047949 8.253954 2.852554 4.823023 7.313261 26 C 3.666687 4.168508 4.417996 11.335186 4.292095 27 C 4.046950 4.522001 5.181524 11.559976 4.496368 28 C 5.021866 4.951594 6.523581 12.887433 5.169336 29 C 5.617357 5.085148 7.186252 13.940732 5.637033 30 C 5.345949 4.762605 6.661579 13.763199 5.468623 31 C 4.422220 4.293342 5.338259 12.521778 4.818341 32 H 2.093362 2.143891 6.849360 10.830967 1.077111 33 H 3.225294 2.145101 6.092643 12.481339 3.138543 34 H 3.441186 5.353400 2.001063 8.161754 4.678468 35 H 5.075271 5.883975 3.315425 10.918079 6.020531 36 H 7.312424 8.950444 3.339673 7.700190 8.550488 37 H 7.507312 9.423820 4.067260 5.621163 8.739554 38 H 8.739346 10.821805 5.822282 3.478930 9.910404 39 H 7.118782 9.376338 4.866750 3.484937 8.245013 40 H 5.548939 7.730785 2.497084 5.636261 6.806249 41 H 3.979533 4.870712 4.937485 10.789141 4.540051 42 H 6.530793 5.772598 8.255028 14.950425 6.406840 43 H 6.101663 5.247175 7.413233 14.648390 6.134199 44 H 3.278208 3.907051 3.767493 10.646648 4.105195 45 H 2.596550 4.192450 2.685320 8.939488 3.798378 46 H 5.619707 7.053534 2.930193 9.537893 6.699498 47 H 6.658084 7.845084 3.443718 10.479568 7.723107 48 H 5.901776 6.797166 4.136756 11.234236 6.777466 11 12 13 14 15 11 C 0.000000 12 C 2.507492 0.000000 13 C 3.426940 1.547503 0.000000 14 C 4.698551 2.530397 1.561129 0.000000 15 C 5.861104 3.896547 2.548969 1.529006 0.000000 16 C 5.369035 2.891655 2.505609 1.499202 2.477743 17 C 7.061185 4.642937 4.775898 3.903956 4.685749 18 C 6.700546 4.260871 4.244027 3.657667 4.329552 19 C 10.726439 8.843498 8.896627 8.886680 9.195248 20 C 7.537189 5.240657 5.257458 4.914581 5.441770 21 C 8.495623 6.283399 6.501572 6.128399 6.734157 22 C 9.452825 7.360921 7.564891 7.319994 7.836864 23 C 9.557513 7.552623 7.597667 7.512105 7.872109 24 C 8.716475 6.711561 6.566854 6.564448 6.804940 25 C 7.673529 5.513255 5.313573 5.206449 5.503885 26 C 3.272107 2.526763 1.516911 2.515673 3.005900 27 C 3.979680 3.630198 2.524335 3.557450 3.574426 28 C 4.563797 4.767140 3.792832 4.698192 4.578840 29 C 4.595423 5.104092 4.332911 5.070867 5.084126 30 C 3.987305 4.385669 3.832032 4.403618 4.703266 31 C 3.276387 3.084967 2.547517 3.130451 3.707537 32 H 3.119893 4.447628 5.127865 6.640190 7.571823 33 H 1.077384 2.827669 3.677451 4.707319 5.882588 34 H 4.652849 2.617255 1.920181 2.505692 3.040650 35 H 4.650622 2.758515 2.158494 1.090113 2.155236 36 H 7.931859 5.585975 5.826700 4.937436 5.690532 37 H 8.646735 6.439041 6.792877 6.298270 7.021401 38 H 10.263902 8.222181 8.525292 8.251433 8.816783 39 H 9.039329 7.172813 6.907066 7.035372 7.137394 40 H 7.155859 5.029538 4.594375 4.575021 4.723038 41 H 4.471115 3.882941 2.718491 3.785193 3.665335 42 H 5.418766 6.151035 5.412202 6.114644 6.041176 43 H 4.457495 5.044655 4.676066 5.090824 5.453519 44 H 2.653066 1.086915 2.180419 2.667932 4.137288 45 H 3.279073 1.087603 2.157068 2.840149 4.205570 46 H 6.161890 4.167622 2.765957 2.155793 1.088097 47 H 6.755827 4.689156 3.499580 2.165697 1.088619 48 H 5.811347 4.236013 2.803073 2.164681 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.425410 0.000000 18 C 2.222775 1.367128 0.000000 19 C 7.717339 6.598692 5.686108 0.000000 20 C 3.586004 2.530526 1.466151 4.220047 0.000000 21 C 4.711681 3.019425 2.496237 3.709493 1.398137 22 C 5.962643 4.395018 3.763842 2.447143 2.416661 23 C 6.306149 5.195537 4.258303 1.427813 2.792236 24 C 5.521383 4.933845 3.752536 2.448201 2.416609 25 C 4.140993 3.756437 2.478202 3.711443 1.397559 26 C 3.835266 6.192555 5.728591 10.280592 6.745022 27 C 4.832324 7.195246 6.543432 10.566939 7.381753 28 C 6.074867 8.472253 7.887049 11.912204 8.757767 29 C 6.521071 8.908565 8.512575 12.927072 9.528911 30 C 5.824397 8.126207 7.909461 12.702175 9.051467 31 C 4.494981 6.773405 6.558166 11.442460 7.717279 32 H 7.039823 8.459053 7.685555 10.041049 7.979470 33 H 5.485206 7.208770 7.030512 11.452474 8.019826 34 H 2.503648 4.249301 3.238409 7.107530 3.831384 35 H 2.116673 4.255869 4.324773 9.777413 5.690272 36 H 3.480404 1.076056 2.205487 6.594699 2.930947 37 H 4.819557 2.726488 2.720138 4.572629 2.154179 38 H 6.850000 5.056391 4.635802 2.664716 3.396907 39 H 6.159559 5.870825 4.619178 2.667142 3.396641 40 H 3.755860 4.023297 2.673797 4.583905 2.142620 41 H 4.855594 7.116031 6.287208 9.838416 6.944579 42 H 7.578585 9.968318 9.584857 13.950860 10.597861 43 H 6.467109 8.670229 8.595818 13.570307 9.808509 44 H 3.050651 4.666854 4.602590 9.546733 5.747199 45 H 2.621849 3.920344 3.444848 7.860531 4.307031 46 H 2.745749 4.790408 4.148547 8.479555 5.022504 47 H 2.700175 4.528980 4.396957 9.376830 5.560220 48 H 3.427234 5.715113 5.378401 10.156583 6.479546 21 22 23 24 25 21 C 0.000000 22 C 1.381194 0.000000 23 C 2.404696 1.398172 0.000000 24 C 2.780672 2.419160 1.396986 0.000000 25 C 2.407824 2.781466 2.405197 1.382456 0.000000 26 C 8.010444 9.054314 9.017916 7.917480 6.705570 27 C 8.711339 9.629386 9.397466 8.181057 7.086247 28 C 10.088220 11.011390 10.762529 9.527837 8.452543 29 C 10.816232 11.836506 11.716786 10.542348 9.389627 30 C 10.267550 11.381441 11.422412 10.346394 9.112525 31 C 8.909749 10.042609 10.138067 9.111318 7.850431 32 H 8.859771 9.422990 9.178467 8.326477 7.691831 33 H 8.965838 10.018733 10.224582 9.407361 8.281620 34 H 5.161859 6.039022 5.864704 4.735529 3.559318 35 H 6.795795 8.059339 8.379485 7.516665 6.144857 36 H 2.916148 4.237658 5.263258 5.278203 4.283541 37 H 1.081002 2.127648 3.379902 3.861484 3.391662 38 H 2.141451 1.080256 2.149756 3.396617 3.861688 39 H 3.860971 3.396955 2.148863 1.080315 2.142152 40 H 3.384470 3.861224 3.385782 2.138434 1.079798 41 H 8.297457 9.103386 8.738238 7.465182 6.468021 42 H 11.891431 12.903196 12.758013 11.564109 10.430522 43 H 10.972637 12.136854 12.263517 11.238036 9.974267 44 H 6.687995 7.863552 8.214868 7.471951 6.225751 45 H 5.276141 6.330545 6.569928 5.821114 4.656993 46 H 6.378092 7.351716 7.219059 6.058815 4.838056 47 H 6.761585 7.902702 8.040236 7.066827 5.765419 48 H 7.788487 8.875647 8.857921 7.737295 6.466786 26 27 28 29 30 26 C 0.000000 27 C 1.390842 0.000000 28 C 2.398655 1.382612 0.000000 29 C 2.816027 2.424465 1.382412 0.000000 30 C 2.437074 2.783414 2.377692 1.387731 0.000000 31 C 1.389658 2.373258 2.711950 2.385199 1.380110 32 H 5.183491 5.182822 5.782353 6.348289 6.342698 33 H 3.340238 4.224860 4.646637 4.370499 3.508222 34 H 3.183017 3.590407 4.972396 5.854282 5.615973 35 H 2.705438 3.936473 4.874056 4.942964 4.030481 36 H 7.235961 8.264002 9.534044 9.935011 9.104287 37 H 8.304164 9.142879 10.501394 11.113246 10.441439 38 H 10.027470 10.649618 12.032219 12.824564 12.320941 39 H 8.147572 8.229595 9.529074 10.638410 10.582146 40 H 5.892485 6.152795 7.500147 8.492528 8.311991 41 H 2.140567 1.078112 2.142557 3.396468 3.861432 42 H 3.895370 3.394929 2.139103 1.079619 2.158967 43 H 3.399962 3.862728 3.372343 2.159775 1.079916 44 H 2.887012 4.182730 5.160535 5.220508 4.249729 45 H 3.444928 4.433607 5.670266 6.125476 5.453000 46 H 3.359193 3.616843 4.722807 5.487928 5.324364 47 H 3.998257 4.617605 5.529448 5.916084 5.449250 48 H 2.664536 3.043431 3.800999 4.218035 3.951753 31 32 33 34 35 31 C 0.000000 32 H 5.784923 0.000000 33 H 2.897888 4.150035 0.000000 34 H 4.418031 5.319482 5.200117 0.000000 35 H 2.795797 7.020207 4.412446 3.510863 0.000000 36 H 7.755265 9.303789 8.052680 5.284451 5.196721 37 H 9.066046 9.275593 9.017850 5.699276 6.814713 38 H 10.967955 10.217470 10.811829 7.063278 8.930248 39 H 9.418723 8.366703 9.793675 5.001698 8.048081 40 H 7.106874 7.202983 7.770203 2.753729 5.593362 41 H 3.357589 5.080155 4.917398 3.149792 4.415068 42 H 3.376613 7.039585 5.143385 6.903033 5.941013 43 H 2.128565 7.028476 3.755589 6.533559 4.520533 44 H 2.960269 5.149506 2.562770 3.526833 2.457739 45 H 4.132077 4.662043 3.720873 2.376762 3.251342 46 H 4.351169 7.430385 6.361101 2.581158 3.053565 47 H 4.501219 8.586115 6.690165 3.872756 2.513858 48 H 3.199966 7.619240 5.749624 3.675955 2.478453 36 37 38 39 40 36 H 0.000000 37 H 2.283549 0.000000 38 H 4.694994 2.453450 0.000000 39 H 6.291098 4.941749 4.287088 0.000000 40 H 4.752809 4.282704 4.941461 2.469768 0.000000 41 H 8.189367 8.841151 10.147745 7.409383 5.483253 42 H 10.990030 12.191750 13.895896 11.621822 9.514004 43 H 9.595151 11.060898 13.042057 11.528041 9.220020 44 H 5.530412 6.675717 8.660009 8.024419 5.823783 45 H 4.820572 5.442151 7.169061 6.361049 4.323283 46 H 5.807047 6.822092 8.376482 6.278620 3.953140 47 H 5.430824 6.960013 8.834567 7.472851 5.096761 48 H 6.718928 8.081146 9.867298 7.989605 5.618357 41 42 43 44 45 41 H 0.000000 42 H 4.275929 0.000000 43 H 4.940800 2.519933 0.000000 44 H 4.640669 6.229935 4.702391 0.000000 45 H 4.474393 7.182396 6.118840 1.768791 0.000000 46 H 3.382037 6.440506 6.187221 4.648653 4.319712 47 H 4.731610 6.820512 6.074856 4.775409 4.899777 48 H 3.324444 5.108106 4.707144 4.427837 4.770881 46 47 48 46 H 0.000000 47 H 1.770494 0.000000 48 H 1.767592 1.767883 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393426 0.0703518 0.0656439 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.7056939470 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.6658713939 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65150.chk" B after Tr= 0.000012 0.000008 -0.000011 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 3467 3296. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3096 1661. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54787844 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 -0.000000390 0.000000547 -0.000000581 2 9 0.000000982 0.000001062 0.000000248 3 9 0.000000986 0.000000770 0.000000471 4 8 0.000000090 0.000000013 0.000000120 5 7 0.000000888 -0.000000204 0.000000808 6 7 0.000000499 -0.000000395 0.000000791 7 7 0.000001456 -0.000000131 0.000001294 8 7 -0.000000534 -0.000000004 -0.000000378 9 7 -0.000002128 -0.000002266 -0.000000550 10 6 0.000000941 -0.000000567 0.000001233 11 6 0.000001086 0.000000036 0.000001018 12 6 0.000000527 0.000000200 0.000000379 13 6 0.000000353 0.000000260 0.000000101 14 6 0.000000077 0.000000631 -0.000000301 15 6 -0.000000041 0.000000839 -0.000000556 16 6 -0.000000024 0.000000264 -0.000000280 17 6 -0.000000715 0.000000021 -0.000000611 18 6 -0.000000618 -0.000000199 -0.000000711 19 6 -0.000001809 -0.000001976 -0.000000460 20 6 -0.000000983 -0.000000704 -0.000000451 21 6 -0.000001278 -0.000000897 -0.000000651 22 6 -0.000001628 -0.000001289 -0.000000561 23 6 -0.000001531 -0.000001538 -0.000000497 24 6 -0.000001335 -0.000001246 -0.000000550 25 6 -0.000001164 -0.000000784 -0.000000523 26 6 0.000000661 0.000000640 0.000000255 27 6 0.000000714 0.000000553 0.000000278 28 6 0.000001053 0.000000808 0.000000384 29 6 0.000001294 0.000001193 0.000000457 30 6 0.000001289 0.000001267 0.000000394 31 6 0.000000955 0.000000999 0.000000307 32 1 0.000000975 -0.000000815 0.000001393 33 1 0.000001221 0.000000447 0.000000888 34 1 -0.000000139 -0.000000120 -0.000000074 35 1 0.000000299 0.000000915 -0.000000276 36 1 -0.000000866 -0.000000028 -0.000000756 37 1 -0.000001181 -0.000000816 -0.000000611 38 1 -0.000001699 -0.000001536 -0.000000586 39 1 -0.000001378 -0.000001401 -0.000000426 40 1 -0.000000903 -0.000000656 -0.000000370 41 1 0.000000456 0.000000299 0.000000235 42 1 0.000001539 0.000001387 0.000000554 43 1 0.000001521 0.000001520 0.000000458 44 1 0.000000579 0.000000377 0.000000331 45 1 0.000000219 -0.000000141 0.000000269 46 1 -0.000000258 0.000000583 -0.000000576 47 1 -0.000000225 0.000001024 -0.000000834 48 1 0.000000165 0.000001061 -0.000000495 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002266 RMS 0.000000861 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 0.000000035 Search for a local minimum. Step number 234 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 234 DE= -1.14D-11 DEPred=-2.40D-11 R= 4.74D-01 Trust test= 4.74D-01 RLast= 6.93D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00173 0.00196 0.00310 0.00371 0.00691 Eigenvalues --- 0.00860 0.01142 0.01376 0.01700 0.01776 Eigenvalues --- 0.01839 0.01878 0.01945 0.02113 0.02127 Eigenvalues --- 0.02183 0.02194 0.02222 0.02231 0.02237 Eigenvalues --- 0.02247 0.02257 0.02267 0.02281 0.02296 Eigenvalues --- 0.02310 0.02319 0.02320 0.02335 0.02404 Eigenvalues --- 0.02503 0.02589 0.02658 0.03770 0.04565 Eigenvalues --- 0.04861 0.05001 0.05392 0.05463 0.05590 Eigenvalues --- 0.05706 0.06019 0.06601 0.06758 0.07133 Eigenvalues --- 0.07617 0.08081 0.08322 0.09526 0.12798 Eigenvalues --- 0.15292 0.15551 0.15887 0.15922 0.15996 Eigenvalues --- 0.16001 0.16001 0.16003 0.16006 0.16021 Eigenvalues --- 0.16031 0.16130 0.16233 0.16700 0.17182 Eigenvalues --- 0.19021 0.19625 0.20968 0.22059 0.22245 Eigenvalues --- 0.22712 0.23006 0.23139 0.23777 0.24111 Eigenvalues --- 0.24488 0.24647 0.24897 0.25001 0.25008 Eigenvalues --- 0.25607 0.25786 0.26023 0.26425 0.27438 Eigenvalues --- 0.29720 0.29863 0.30634 0.30965 0.32535 Eigenvalues --- 0.33769 0.34294 0.34803 0.34988 0.35047 Eigenvalues --- 0.35136 0.35329 0.35526 0.35894 0.35955 Eigenvalues --- 0.35992 0.36022 0.36034 0.36084 0.36179 Eigenvalues --- 0.36504 0.36575 0.36637 0.37341 0.38356 Eigenvalues --- 0.39233 0.41306 0.41933 0.42929 0.43212 Eigenvalues --- 0.43499 0.44250 0.46140 0.46472 0.47200 Eigenvalues --- 0.47266 0.47540 0.48007 0.48353 0.48635 Eigenvalues --- 0.48856 0.50051 0.51082 0.52332 0.52822 Eigenvalues --- 0.53079 0.53695 0.54955 0.56202 0.60955 Eigenvalues --- 0.64658 0.68365 1.29424 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 234 233 232 231 230 229 228 227 226 225 RFO step: Lambda=-2.13940789D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.62274 0.37726 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000942 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27545 0.00000 0.00000 0.00000 0.00000 3.27545 R2 3.23734 -0.00000 -0.00000 -0.00000 -0.00000 3.23734 R3 2.56532 0.00000 0.00000 -0.00000 0.00000 2.56532 R4 2.53478 -0.00000 -0.00000 0.00000 -0.00000 2.53478 R5 2.65006 -0.00000 -0.00000 0.00000 -0.00000 2.65006 R6 1.83392 -0.00000 -0.00000 -0.00000 -0.00000 1.83392 R7 2.54775 -0.00000 -0.00000 -0.00000 -0.00000 2.54775 R8 2.54093 0.00000 0.00000 0.00000 0.00000 2.54093 R9 2.72097 -0.00000 -0.00000 -0.00000 -0.00000 2.72097 R10 2.49165 -0.00000 0.00000 -0.00000 -0.00000 2.49165 R11 2.56303 -0.00000 0.00000 -0.00000 -0.00000 2.56303 R12 2.48691 0.00000 -0.00000 0.00000 0.00000 2.48691 R13 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0.00000 0.00000 0.00000 0.00000 0.00048 D98 -3.13370 -0.00000 0.00000 -0.00000 0.00000 -3.13370 D99 3.13956 0.00000 0.00000 0.00000 0.00000 3.13956 D100 0.00539 -0.00000 0.00000 -0.00000 0.00000 0.00539 D101 3.13400 -0.00000 -0.00000 -0.00000 -0.00000 3.13400 D102 -0.01415 -0.00000 0.00000 -0.00000 -0.00000 -0.01415 D103 -0.00351 -0.00000 0.00000 -0.00000 0.00000 -0.00351 D104 3.13152 0.00000 0.00000 -0.00000 0.00000 3.13152 D105 0.03077 0.00000 -0.00000 0.00000 0.00000 0.03077 D106 -3.13430 0.00000 0.00000 0.00000 0.00000 -3.13430 D107 -3.11498 0.00000 -0.00000 0.00000 -0.00000 -3.11498 D108 0.00313 0.00000 -0.00000 0.00000 -0.00000 0.00313 D109 -3.14026 0.00000 0.00000 -0.00000 0.00000 -3.14026 D110 -0.00066 0.00000 -0.00000 0.00000 -0.00000 -0.00066 D111 0.00795 -0.00000 -0.00000 0.00000 -0.00000 0.00795 D112 -3.13564 -0.00000 -0.00000 0.00000 -0.00000 -3.13564 D113 -3.13826 -0.00000 -0.00000 -0.00000 -0.00000 -3.13826 D114 -0.00363 -0.00000 -0.00000 0.00000 -0.00000 -0.00363 D115 0.00534 -0.00000 0.00000 -0.00000 0.00000 0.00534 D116 3.13996 0.00000 0.00000 -0.00000 0.00000 3.13996 D117 -0.00564 -0.00000 -0.00000 0.00000 -0.00000 -0.00564 D118 3.13151 -0.00000 0.00000 0.00000 0.00000 3.13151 D119 -3.14016 -0.00000 -0.00000 0.00000 -0.00000 -3.14016 D120 -0.00302 -0.00000 0.00000 -0.00000 -0.00000 -0.00302 D121 3.11986 0.00000 0.00000 -0.00000 0.00000 3.11986 D122 0.00151 0.00000 0.00000 -0.00000 0.00000 0.00151 D123 -0.01739 -0.00000 0.00000 -0.00000 0.00000 -0.01739 D124 -3.13574 0.00000 -0.00000 -0.00000 -0.00000 -3.13574 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000059 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-6.038941D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901149 8.086285 6.690734 2 9 0 -1.728370 11.014380 3.034128 3 9 0 2.309236 9.219946 -0.088455 4 8 0 1.183025 8.321561 4.465791 5 7 0 1.082101 11.276535 4.991513 6 7 0 2.353298 11.065668 5.388072 7 7 0 2.189109 12.999840 4.228910 8 7 0 -0.473191 7.322537 6.508628 9 7 0 3.562757 4.012992 12.045125 10 6 0 2.973044 12.125791 4.907899 11 6 0 1.006463 12.426897 4.299481 12 6 0 0.044186 10.308588 5.234527 13 6 0 0.064049 9.132851 4.228538 14 6 0 -1.251567 8.307417 4.386443 15 6 0 -1.243533 7.077579 3.477986 16 6 0 -1.419508 7.883121 5.814510 17 6 0 -2.169788 7.365900 8.062214 18 6 0 -0.873568 7.026030 7.791394 19 6 0 2.812861 4.525972 11.325765 20 6 0 0.072006 6.389152 8.713280 21 6 0 -0.186726 6.321757 10.085615 22 6 0 0.705727 5.710492 10.944439 23 6 0 1.886739 5.156823 10.440906 24 6 0 2.159056 5.225002 9.072415 25 6 0 1.257277 5.835928 8.221094 26 6 0 0.181201 9.636755 2.802573 27 6 0 1.215631 9.197574 1.983112 28 6 0 1.303584 9.659260 0.682833 29 6 0 0.394441 10.553037 0.148337 30 6 0 -0.638784 11.002663 0.958324 31 6 0 -0.723226 10.538855 2.255419 32 1 0 4.028619 12.277120 5.059662 33 1 0 0.081378 12.794391 3.887265 34 1 0 1.035049 7.887700 5.321172 35 1 0 -2.084294 8.956772 4.115793 36 1 0 -2.728245 7.215778 8.969675 37 1 0 -1.085715 6.764858 10.490642 38 1 0 0.501055 5.664433 12.004128 39 1 0 3.072596 4.797661 8.685241 40 1 0 1.460719 5.884181 7.161733 41 1 0 1.945490 8.504569 2.369603 42 1 0 0.500682 10.889587 -0.871968 43 1 0 -1.373829 11.707988 0.599933 44 1 0 -0.910522 10.826673 5.195703 45 1 0 0.187954 9.910934 6.236566 46 1 0 -0.383979 6.452760 3.711918 47 1 0 -2.151513 6.493594 3.618075 48 1 0 -1.181184 7.376827 2.433268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829070 0.000000 3 F 8.625004 5.410432 0.000000 4 O 4.656845 4.216297 4.776672 0.000000 5 N 5.378785 3.434943 5.616181 3.003072 0.000000 6 N 6.179229 4.712081 5.779358 3.122542 1.348209 7 N 7.490949 4.551505 5.739483 4.791097 2.185591 8 N 2.551755 5.222771 7.406994 2.813234 4.511615 9 N 9.329700 12.578296 13.263010 9.037322 10.424306 10 C 7.348623 5.181656 5.817915 4.227505 2.074583 11 C 6.310977 3.328008 5.588894 4.112495 1.344604 12 C 3.966632 2.912362 5.886402 2.415820 1.439876 13 C 3.993759 2.859989 4.866710 1.402351 2.492778 14 C 2.842495 3.063290 5.791091 2.435926 3.824628 15 C 3.753256 3.991300 5.470960 2.900247 5.032948 16 C 1.733293 4.198893 7.108841 2.963857 4.295420 17 C 1.713126 6.227994 9.483277 5.008882 5.941133 18 C 2.539030 6.266515 8.776988 4.119176 5.452593 19 C 8.173692 11.466188 12.351981 8.007628 9.417451 20 C 3.976255 7.542338 9.512577 4.796846 6.225621 21 C 4.691147 8.609346 10.869269 6.120282 7.218699 22 C 6.062009 9.830009 11.688124 7.001312 8.158420 23 C 6.750512 10.111397 11.294021 6.797998 8.233724 24 C 6.282119 9.224419 9.995182 5.635805 7.377984 25 C 4.969770 7.914232 9.033647 4.504018 6.329383 26 C 5.198330 2.365994 3.613904 2.345141 2.879576 27 C 6.351736 3.615600 2.342618 2.632899 3.659288 28 C 7.499927 4.069113 1.341349 4.014318 4.607532 29 C 7.729730 3.612056 2.345132 4.923592 4.944964 30 C 6.817923 2.344418 3.600646 4.775942 4.393525 31 C 5.516381 1.357507 4.053282 3.665506 3.359998 32 H 8.261063 6.232192 6.229422 4.908822 3.112520 33 H 6.238683 2.677961 5.791922 4.642686 2.127133 34 H 4.172385 4.758486 5.715110 0.970468 3.405157 35 H 2.838189 2.351688 6.086712 3.346844 4.021722 36 H 2.445659 7.117573 10.556638 6.066775 6.843556 37 H 4.413759 8.606454 11.378507 6.623393 7.436066 38 H 6.758144 10.679568 12.733489 8.021966 9.000560 39 H 7.104838 9.676360 9.854799 5.813098 7.718906 40 H 4.908869 7.316171 8.025741 3.645001 5.825005 41 H 6.506692 4.498666 2.585754 2.238046 3.911988 42 H 8.753595 4.499093 2.583111 5.962552 5.904929 43 H 7.248951 2.555797 4.497688 5.740231 5.050121 44 H 3.702356 2.318732 6.393022 3.345339 2.052953 45 H 3.616375 3.891722 6.706950 2.579131 2.052930 46 H 4.228226 4.803662 5.417892 2.552693 5.201496 47 H 3.541165 4.577942 6.408560 3.896053 5.934569 48 H 4.646249 3.727229 4.683930 3.257784 5.184091 6 7 8 9 10 6 N 0.000000 7 N 2.260892 0.000000 8 N 4.822419 6.672085 0.000000 9 N 9.773402 11.989310 7.608860 0.000000 10 C 1.318526 1.356297 6.124551 10.821519 0.000000 11 C 2.202711 1.316014 5.755363 11.718508 2.080451 12 C 2.434902 3.585358 3.287479 9.919633 3.462243 13 C 3.212625 4.412423 2.960520 9.977623 4.228649 14 C 4.648254 5.820816 2.465670 10.013751 5.718325 15 C 5.700042 6.886224 3.136595 10.290189 6.731168 16 C 4.954243 6.458874 1.300605 8.866873 6.173873 17 C 6.426324 8.089220 2.300859 7.743878 7.684725 18 C 5.701518 7.599848 1.376120 6.844970 7.008462 19 C 8.845057 11.070720 6.467125 1.158867 9.948463 20 C 6.175040 8.263952 2.455389 5.378910 7.470340 21 C 7.143062 9.194692 3.725380 4.819616 8.395219 22 C 7.890857 10.021644 4.864663 3.500805 9.095967 23 C 7.788663 10.009657 5.071725 2.586678 8.964415 24 C 6.908365 9.160161 4.231002 3.503762 8.101029 25 C 6.047930 8.253937 2.852553 4.823023 7.313241 26 C 3.666689 4.168509 4.417996 11.335185 4.292096 27 C 4.046952 4.522001 5.181523 11.559974 4.496370 28 C 5.021868 4.951595 6.523580 12.887432 5.169338 29 C 5.617359 5.085150 7.186252 13.940731 5.637036 30 C 5.345951 4.762607 6.661579 13.763197 5.468626 31 C 4.422222 4.293344 5.338259 12.521776 4.818343 32 H 2.093362 2.143891 6.849356 10.830952 1.077111 33 H 3.225294 2.145101 6.092642 12.481332 3.138543 34 H 3.441183 5.353398 2.001062 8.161753 4.678466 35 H 5.075270 5.883976 3.315425 10.918079 6.020531 36 H 7.312429 8.950452 3.339673 7.700191 8.550494 37 H 7.507330 9.423840 4.067262 5.621163 8.739574 38 H 8.739356 10.821817 5.822283 3.478930 9.910416 39 H 7.118752 9.376309 4.866748 3.484937 8.244981 40 H 5.548908 7.730757 2.497082 5.636261 6.806217 41 H 3.979534 4.870712 4.937484 10.789140 4.540052 42 H 6.530796 5.772600 8.255028 14.950423 6.406844 43 H 6.101666 5.247178 7.413232 14.648388 6.134202 44 H 3.278208 3.907051 3.767493 10.646645 4.105195 45 H 2.596549 4.192450 2.685318 8.939484 3.798378 46 H 5.619706 7.053532 2.930197 9.537900 6.699497 47 H 6.658083 7.845084 3.443720 10.479572 7.723107 48 H 5.901778 6.797166 4.136758 11.234241 6.777468 11 12 13 14 15 11 C 0.000000 12 C 2.507492 0.000000 13 C 3.426939 1.547503 0.000000 14 C 4.698551 2.530397 1.561129 0.000000 15 C 5.861104 3.896547 2.548969 1.529006 0.000000 16 C 5.369036 2.891656 2.505609 1.499202 2.477743 17 C 7.061191 4.642942 4.775900 3.903956 4.685746 18 C 6.700547 4.260872 4.244028 3.657667 4.329552 19 C 10.726432 8.843495 8.896625 8.886681 9.195252 20 C 7.537188 5.240657 5.257458 4.914581 5.441772 21 C 8.495632 6.283407 6.501576 6.128401 6.734157 22 C 9.452830 7.360926 7.564894 7.319995 7.836865 23 C 9.557508 7.552620 7.597665 7.512106 7.872113 24 C 8.716459 6.711551 6.566848 6.564447 6.804946 25 C 7.673514 5.513244 5.313567 5.206448 5.503891 26 C 3.272107 2.526763 1.516911 2.515673 3.005900 27 C 3.979679 3.630198 2.524335 3.557450 3.574425 28 C 4.563797 4.767140 3.792832 4.698192 4.578839 29 C 4.595424 5.104092 4.332911 5.070867 5.084125 30 C 3.987307 4.385669 3.832032 4.403618 4.703265 31 C 3.276388 3.084967 2.547517 3.130451 3.707536 32 H 3.119893 4.447628 5.127865 6.640190 7.571823 33 H 1.077384 2.827669 3.677451 4.707320 5.882588 34 H 4.652847 2.617254 1.920180 2.505693 3.040652 35 H 4.650623 2.758515 2.158494 1.090113 2.155236 36 H 7.931867 5.585981 5.826703 4.937436 5.690529 37 H 8.646755 6.439057 6.792886 6.298273 7.021399 38 H 10.263914 8.222190 8.525298 8.251435 8.816783 39 H 9.039305 7.172797 6.907057 7.035370 7.137401 40 H 7.155834 5.029520 4.594364 4.575019 4.723046 41 H 4.471114 3.882941 2.718491 3.785193 3.665335 42 H 5.418766 6.151035 5.412202 6.114644 6.041175 43 H 4.457497 5.044655 4.676066 5.090824 5.453517 44 H 2.653066 1.086915 2.180419 2.667933 4.137288 45 H 3.279073 1.087603 2.157068 2.840149 4.205570 46 H 6.161889 4.167622 2.765956 2.155793 1.088097 47 H 6.755828 4.689157 3.499580 2.165697 1.088619 48 H 5.811347 4.236013 2.803073 2.164681 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.425409 0.000000 18 C 2.222775 1.367128 0.000000 19 C 7.717339 6.598693 5.686108 0.000000 20 C 3.586004 2.530526 1.466151 4.220047 0.000000 21 C 4.711682 3.019424 2.496237 3.709493 1.398137 22 C 5.962643 4.395018 3.763842 2.447143 2.416661 23 C 6.306149 5.195538 4.258303 1.427813 2.792236 24 C 5.521383 4.933846 3.752536 2.448201 2.416609 25 C 4.140993 3.756438 2.478202 3.711443 1.397559 26 C 3.835266 6.192557 5.728592 10.280591 6.745022 27 C 4.832324 7.195246 6.543432 10.566938 7.381753 28 C 6.074867 8.472253 7.887049 11.912203 8.757767 29 C 6.521071 8.908566 8.512576 12.927071 9.528911 30 C 5.824398 8.126209 7.909461 12.702173 9.051467 31 C 4.494981 6.773407 6.558167 11.442458 7.717279 32 H 7.039823 8.459057 7.685554 10.041036 7.979466 33 H 5.485208 7.208777 7.030515 11.452468 8.019826 34 H 2.503648 4.249302 3.238409 7.107529 3.831383 35 H 2.116673 4.255869 4.324773 9.777413 5.690272 36 H 3.480403 1.076056 2.205487 6.594700 2.930948 37 H 4.819558 2.726487 2.720139 4.572629 2.154179 38 H 6.850001 5.056390 4.635802 2.664716 3.396907 39 H 6.159558 5.870826 4.619178 2.667142 3.396641 40 H 3.755859 4.023299 2.673797 4.583905 2.142620 41 H 4.855594 7.116031 6.287208 9.838415 6.944578 42 H 7.578585 9.968319 9.584857 13.950859 10.597861 43 H 6.467110 8.670232 8.595819 13.570306 9.808510 44 H 3.050654 4.666861 4.602593 9.546731 5.747200 45 H 2.621849 3.920349 3.444850 7.860528 4.307030 46 H 2.745750 4.790408 4.148549 8.479561 5.022508 47 H 2.700174 4.528975 4.396956 9.376834 5.560221 48 H 3.427233 5.715111 5.378402 10.156588 6.479548 21 22 23 24 25 21 C 0.000000 22 C 1.381194 0.000000 23 C 2.404696 1.398172 0.000000 24 C 2.780672 2.419160 1.396986 0.000000 25 C 2.407824 2.781466 2.405197 1.382456 0.000000 26 C 8.010449 9.054317 9.017915 7.917475 6.705565 27 C 8.711342 9.629389 9.397464 8.181052 7.086241 28 C 10.088224 11.011392 10.762528 9.527832 8.452537 29 C 10.816236 11.836509 11.716785 10.542343 9.389622 30 C 10.267554 11.381444 11.422411 10.346389 9.112520 31 C 8.909754 10.042612 10.138066 9.111313 7.850426 32 H 8.859778 9.422994 9.178456 8.326453 7.691810 33 H 8.965847 10.018740 10.224578 9.407347 8.281607 34 H 5.161863 6.039025 5.864703 4.735523 3.559312 35 H 6.795796 8.059339 8.379485 7.516664 6.144856 36 H 2.916147 4.237657 5.263259 5.278205 4.283543 37 H 1.081002 2.127647 3.379901 3.861484 3.391662 38 H 2.141451 1.080256 2.149756 3.396617 3.861688 39 H 3.860971 3.396955 2.148863 1.080315 2.142152 40 H 3.384470 3.861223 3.385782 2.138434 1.079798 41 H 8.297460 9.103389 8.738237 7.465177 6.468015 42 H 11.891435 12.903199 12.758012 11.564104 10.430517 43 H 10.972641 12.136858 12.263516 11.238031 9.974262 44 H 6.688003 7.863557 8.214866 7.471942 6.225743 45 H 5.276149 6.330551 6.569925 5.821103 4.656981 46 H 6.378094 7.351719 7.219064 6.058824 4.838064 47 H 6.761581 7.902700 8.040240 7.066834 5.765427 48 H 7.788488 8.875649 8.857925 7.737301 6.466791 26 27 28 29 30 26 C 0.000000 27 C 1.390842 0.000000 28 C 2.398655 1.382612 0.000000 29 C 2.816027 2.424465 1.382412 0.000000 30 C 2.437074 2.783414 2.377692 1.387731 0.000000 31 C 1.389658 2.373258 2.711950 2.385199 1.380110 32 H 5.183493 5.182824 5.782356 6.348292 6.342701 33 H 3.340237 4.224858 4.646635 4.370499 3.508222 34 H 3.183017 3.590407 4.972396 5.854282 5.615973 35 H 2.705438 3.936473 4.874056 4.942964 4.030482 36 H 7.235963 8.264003 9.534044 9.935012 9.104290 37 H 8.304172 9.142886 10.501402 11.113254 10.441447 38 H 10.027476 10.649623 12.032224 12.824570 12.320946 39 H 8.147563 8.229586 9.529065 10.638402 10.582138 40 H 5.892474 6.152784 7.500137 8.492519 8.311982 41 H 2.140567 1.078112 2.142557 3.396468 3.861432 42 H 3.895370 3.394929 2.139103 1.079619 2.158967 43 H 3.399962 3.862728 3.372343 2.159775 1.079916 44 H 2.887011 4.182730 5.160534 5.220508 4.249729 45 H 3.444928 4.433607 5.670266 6.125476 5.453000 46 H 3.359191 3.616839 4.722803 5.487925 5.324361 47 H 3.998257 4.617604 5.529447 5.916083 5.449250 48 H 2.664536 3.043432 3.800999 4.218034 3.951752 31 32 33 34 35 31 C 0.000000 32 H 5.784926 0.000000 33 H 2.897888 4.150035 0.000000 34 H 4.418031 5.319479 5.200115 0.000000 35 H 2.795798 7.020207 4.412447 3.510863 0.000000 36 H 7.755267 9.303794 8.052689 5.284453 5.196720 37 H 9.066055 9.275612 9.017869 5.699284 6.814715 38 H 10.967961 10.217482 10.811840 7.063283 8.930249 39 H 9.418714 8.366666 9.793653 5.001689 8.048079 40 H 7.106864 7.202949 7.770182 2.753715 5.593360 41 H 3.357589 5.080156 4.917397 3.149792 4.415068 42 H 3.376613 7.039590 5.143384 6.903033 5.941013 43 H 2.128565 7.028480 3.755590 6.533559 4.520534 44 H 2.960268 5.149506 2.562770 3.526833 2.457739 45 H 4.132077 4.662042 3.720873 2.376761 3.251341 46 H 4.351167 7.430383 6.361100 2.581160 3.053565 47 H 4.501219 8.586115 6.690165 3.872757 2.513859 48 H 3.199965 7.619242 5.749624 3.675958 2.478452 36 37 38 39 40 36 H 0.000000 37 H 2.283544 0.000000 38 H 4.694993 2.453450 0.000000 39 H 6.291101 4.941749 4.287088 0.000000 40 H 4.752812 4.282704 4.941461 2.469767 0.000000 41 H 8.189367 8.841158 10.147750 7.409373 5.483242 42 H 10.990031 12.191758 13.895902 11.621813 9.513995 43 H 9.595154 11.060907 13.042063 11.528032 9.220011 44 H 5.530420 6.675733 8.660019 8.024405 5.823768 45 H 4.820578 5.442168 7.169071 6.361032 4.323263 46 H 5.807046 6.822091 8.376484 6.278630 3.953152 47 H 5.430818 6.960005 8.834563 7.472862 5.096774 48 H 6.718925 8.081145 9.867299 7.989613 5.618365 41 42 43 44 45 41 H 0.000000 42 H 4.275929 0.000000 43 H 4.940800 2.519933 0.000000 44 H 4.640669 6.229935 4.702390 0.000000 45 H 4.474393 7.182396 6.118840 1.768791 0.000000 46 H 3.382034 6.440503 6.187219 4.648653 4.319713 47 H 4.731610 6.820512 6.074857 4.775410 4.899777 48 H 3.324446 5.108105 4.707141 4.427837 4.770882 46 47 48 46 H 0.000000 47 H 1.770494 0.000000 48 H 1.767593 1.767883 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393424 0.0703519 0.0656439 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.7056531705 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.6658306196 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65150.chk" B after Tr= -0.000004 -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= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1364 822. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 2753 395. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54787844 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 -0.000000248 0.000000511 -0.000000572 2 9 0.000000992 0.000001049 0.000000242 3 9 0.000001015 0.000000762 0.000000452 4 8 0.000000106 0.000000019 0.000000081 5 7 0.000000740 -0.000000079 0.000000745 6 7 0.000000635 -0.000000501 0.000000872 7 7 0.000001315 -0.000000209 0.000001326 8 7 -0.000000435 -0.000000040 -0.000000433 9 7 -0.000002140 -0.000002260 -0.000000560 10 6 0.000000969 -0.000000469 0.000001179 11 6 0.000001150 0.000000095 0.000000962 12 6 0.000000478 0.000000124 0.000000350 13 6 0.000000329 0.000000330 0.000000086 14 6 0.000000100 0.000000632 -0.000000284 15 6 -0.000000068 0.000000851 -0.000000560 16 6 -0.000000248 0.000000373 -0.000000443 17 6 -0.000000714 0.000000049 -0.000000645 18 6 -0.000000753 -0.000000230 -0.000000459 19 6 -0.000001687 -0.000002062 -0.000000349 20 6 -0.000001017 -0.000000673 -0.000000498 21 6 -0.000001275 -0.000000883 -0.000000609 22 6 -0.000001640 -0.000001262 -0.000000540 23 6 -0.000001620 -0.000001485 -0.000000554 24 6 -0.000001335 -0.000001267 -0.000000596 25 6 -0.000001119 -0.000000829 -0.000000501 26 6 0.000000659 0.000000652 0.000000224 27 6 0.000000693 0.000000567 0.000000285 28 6 0.000001002 0.000000838 0.000000403 29 6 0.000001300 0.000001187 0.000000463 30 6 0.000001292 0.000001250 0.000000421 31 6 0.000000974 0.000000987 0.000000300 32 1 0.000000980 -0.000000827 0.000001405 33 1 0.000001291 0.000000414 0.000000924 34 1 -0.000000136 -0.000000148 -0.000000030 35 1 0.000000318 0.000000897 -0.000000265 36 1 -0.000000836 -0.000000032 -0.000000769 37 1 -0.000001177 -0.000000778 -0.000000609 38 1 -0.000001682 -0.000001515 -0.000000579 39 1 -0.000001376 -0.000001434 -0.000000430 40 1 -0.000000908 -0.000000673 -0.000000435 41 1 0.000000467 0.000000296 0.000000241 42 1 0.000001541 0.000001386 0.000000557 43 1 0.000001520 0.000001515 0.000000459 44 1 0.000000601 0.000000369 0.000000329 45 1 0.000000229 -0.000000144 0.000000308 46 1 -0.000000240 0.000000564 -0.000000574 47 1 -0.000000219 0.000001030 -0.000000835 48 1 0.000000174 0.000001055 -0.000000487 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002260 RMS 0.000000860 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000238 RMS 0.000000027 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= 4.00D-11 DEPred=-6.04D-12 R=-6.63D+00 Trust test=-6.63D+00 RLast= 2.64D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00173 0.00196 0.00310 0.00371 0.00691 Eigenvalues --- 0.00860 0.01142 0.01376 0.01700 0.01776 Eigenvalues --- 0.01839 0.01878 0.01945 0.02113 0.02127 Eigenvalues --- 0.02183 0.02194 0.02222 0.02231 0.02237 Eigenvalues --- 0.02247 0.02257 0.02267 0.02281 0.02296 Eigenvalues --- 0.02310 0.02319 0.02320 0.02335 0.02404 Eigenvalues --- 0.02503 0.02589 0.02658 0.03770 0.04565 Eigenvalues --- 0.04861 0.05001 0.05392 0.05463 0.05590 Eigenvalues --- 0.05706 0.06019 0.06601 0.06758 0.07133 Eigenvalues --- 0.07617 0.08081 0.08322 0.09526 0.12798 Eigenvalues --- 0.15292 0.15551 0.15887 0.15922 0.15996 Eigenvalues --- 0.16001 0.16001 0.16003 0.16006 0.16021 Eigenvalues --- 0.16031 0.16130 0.16233 0.16700 0.17182 Eigenvalues --- 0.19021 0.19625 0.20968 0.22059 0.22245 Eigenvalues --- 0.22712 0.23006 0.23139 0.23777 0.24111 Eigenvalues --- 0.24488 0.24647 0.24897 0.25001 0.25008 Eigenvalues --- 0.25607 0.25786 0.26023 0.26425 0.27438 Eigenvalues --- 0.29720 0.29863 0.30634 0.30965 0.32535 Eigenvalues --- 0.33769 0.34294 0.34803 0.34988 0.35047 Eigenvalues --- 0.35136 0.35329 0.35526 0.35894 0.35955 Eigenvalues --- 0.35992 0.36022 0.36034 0.36084 0.36179 Eigenvalues --- 0.36504 0.36575 0.36637 0.37341 0.38356 Eigenvalues --- 0.39233 0.41306 0.41933 0.42929 0.43212 Eigenvalues --- 0.43499 0.44250 0.46140 0.46472 0.47200 Eigenvalues --- 0.47266 0.47540 0.48007 0.48353 0.48635 Eigenvalues --- 0.48856 0.50051 0.51082 0.52332 0.52822 Eigenvalues --- 0.53079 0.53695 0.54955 0.56202 0.60955 Eigenvalues --- 0.64658 0.68365 1.29424 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 235 234 233 232 231 230 229 228 227 226 RFO step: Lambda=-9.82056532D-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= 1.72891031D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002545 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27545 -0.00000 0.00000 -0.00000 -0.00000 3.27545 R2 3.23734 -0.00000 0.00000 0.00000 0.00000 3.23734 R3 2.56532 -0.00000 0.00000 -0.00000 -0.00000 2.56532 R4 2.53478 0.00000 0.00000 0.00000 0.00000 2.53478 R5 2.65006 0.00000 0.00000 0.00000 0.00000 2.65006 R6 1.83392 0.00000 0.00000 0.00000 0.00000 1.83392 R7 2.54775 -0.00000 0.00000 0.00000 0.00000 2.54775 R8 2.54093 0.00000 0.00000 -0.00000 -0.00000 2.54093 R9 2.72097 0.00000 0.00000 0.00000 0.00000 2.72097 R10 2.49165 0.00000 0.00000 0.00000 0.00000 2.49165 R11 2.56303 -0.00000 0.00000 -0.00000 -0.00000 2.56303 R12 2.48691 0.00000 0.00000 0.00000 0.00000 2.48691 R13 2.45779 0.00000 0.00000 0.00000 0.00000 2.45779 R14 2.60049 0.00000 0.00000 -0.00000 -0.00000 2.60049 R15 2.18994 -0.00000 0.00000 -0.00000 -0.00000 2.18994 R16 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R17 2.03596 0.00000 0.00000 0.00000 0.00000 2.03596 R18 2.92436 0.00000 0.00000 -0.00000 -0.00000 2.92436 R19 2.05397 0.00000 0.00000 0.00000 0.00000 2.05397 R20 2.05527 0.00000 0.00000 0.00000 0.00000 2.05527 R21 2.95011 -0.00000 0.00000 0.00000 0.00000 2.95011 R22 2.86655 0.00000 0.00000 -0.00000 -0.00000 2.86655 R23 2.88940 -0.00000 0.00000 -0.00000 -0.00000 2.88940 R24 2.83308 -0.00000 0.00000 -0.00000 -0.00000 2.83308 R25 2.06002 -0.00000 0.00000 -0.00000 -0.00000 2.06002 R26 2.05621 0.00000 0.00000 -0.00000 -0.00000 2.05621 R27 2.05719 -0.00000 0.00000 -0.00000 -0.00000 2.05719 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58350 0.00000 0.00000 -0.00000 -0.00000 2.58350 R30 2.03345 -0.00000 0.00000 0.00000 0.00000 2.03345 R31 2.77062 0.00000 0.00000 -0.00000 -0.00000 2.77062 R32 2.69817 0.00000 0.00000 0.00000 0.00000 2.69818 R33 2.64210 0.00000 0.00000 -0.00000 -0.00000 2.64210 R34 2.64100 0.00000 0.00000 0.00000 0.00000 2.64100 R35 2.61008 0.00000 0.00000 0.00000 0.00000 2.61008 R36 2.04280 -0.00000 0.00000 0.00000 0.00000 2.04280 R37 2.64216 0.00000 0.00000 0.00000 0.00000 2.64216 R38 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R39 2.63992 0.00000 0.00000 0.00000 0.00000 2.63992 R40 2.61246 0.00000 0.00000 0.00000 0.00000 2.61246 R41 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R42 2.04052 0.00000 0.00000 0.00000 0.00000 2.04052 R43 2.62831 0.00000 0.00000 -0.00000 -0.00000 2.62831 R44 2.62607 -0.00000 0.00000 0.00000 0.00000 2.62607 R45 2.61276 0.00000 0.00000 0.00000 0.00000 2.61276 R46 2.03734 0.00000 0.00000 0.00000 0.00000 2.03734 R47 2.61238 0.00000 0.00000 -0.00000 -0.00000 2.61238 R48 2.62243 0.00000 0.00000 0.00000 0.00000 2.62243 R49 2.04018 0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60803 -0.00000 0.00000 -0.00000 -0.00000 2.60803 R51 2.04075 -0.00000 0.00000 0.00000 0.00000 2.04075 A1 1.56128 0.00000 0.00000 0.00000 0.00000 1.56128 A2 1.86094 0.00000 0.00000 0.00000 0.00000 1.86094 A3 1.91584 -0.00000 0.00000 -0.00000 -0.00000 1.91584 A4 2.12337 0.00000 0.00000 -0.00000 -0.00000 2.12337 A5 2.24138 -0.00000 0.00000 -0.00000 -0.00000 2.24138 A6 1.78269 -0.00000 0.00000 -0.00000 -0.00000 1.78269 A7 1.78443 0.00000 0.00000 0.00000 0.00000 1.78443 A8 1.95915 0.00000 0.00000 -0.00000 -0.00000 1.95915 A9 2.01394 0.00000 0.00000 0.00000 0.00000 2.01394 A10 2.12032 -0.00000 0.00000 -0.00000 -0.00000 2.12032 A11 2.14890 0.00000 0.00000 0.00000 0.00000 2.14890 A12 1.92785 0.00000 0.00000 -0.00000 -0.00000 1.92785 A13 2.13772 -0.00000 0.00000 0.00000 0.00000 2.13772 A14 2.21756 0.00000 0.00000 -0.00000 -0.00000 2.21756 A15 1.97336 0.00000 0.00000 0.00000 0.00000 1.97336 A16 1.88252 -0.00000 0.00000 -0.00000 -0.00000 1.88252 A17 1.88178 -0.00000 0.00000 -0.00000 -0.00000 1.88178 A18 1.92858 -0.00000 0.00000 -0.00000 -0.00000 1.92858 A19 1.89594 -0.00000 0.00000 -0.00000 -0.00000 1.89594 A20 1.90001 0.00000 0.00000 0.00000 0.00000 1.90001 A21 1.91750 0.00000 0.00000 -0.00000 -0.00000 1.91750 A22 1.92777 0.00000 0.00000 -0.00000 -0.00000 1.92777 A23 1.86460 -0.00000 0.00000 0.00000 0.00000 1.86460 A24 1.90196 -0.00000 0.00000 -0.00000 -0.00000 1.90196 A25 1.93874 0.00000 0.00000 0.00000 0.00000 1.93874 A26 1.91326 0.00000 0.00000 0.00000 0.00000 1.91326 A27 1.93988 0.00000 0.00000 -0.00000 -0.00000 1.93988 A28 1.91813 -0.00000 0.00000 -0.00000 -0.00000 1.91813 A29 1.87935 -0.00000 0.00000 0.00000 0.00000 1.87935 A30 1.91655 0.00000 0.00000 0.00000 0.00000 1.91655 A31 1.91307 -0.00000 0.00000 0.00000 0.00000 1.91307 A32 1.89601 0.00000 0.00000 0.00000 0.00000 1.89601 A33 1.91589 0.00000 0.00000 0.00000 0.00000 1.91589 A34 1.92905 0.00000 0.00000 -0.00000 -0.00000 1.92905 A35 1.92775 0.00000 0.00000 0.00000 0.00000 1.92775 A36 1.89987 -0.00000 0.00000 -0.00000 -0.00000 1.89987 A37 1.89542 -0.00000 0.00000 -0.00000 -0.00000 1.89542 A38 1.89522 -0.00000 0.00000 0.00000 0.00000 1.89522 A39 1.98525 -0.00000 0.00000 0.00000 0.00000 1.98525 A40 2.14614 0.00000 0.00000 0.00000 0.00000 2.14614 A41 2.15178 -0.00000 0.00000 -0.00000 -0.00000 2.15178 A42 1.92914 -0.00000 0.00000 -0.00000 -0.00000 1.92914 A43 2.10859 0.00000 0.00000 0.00000 0.00000 2.10859 A44 2.24521 -0.00000 0.00000 -0.00000 -0.00000 2.24521 A45 1.98991 -0.00000 0.00000 0.00000 0.00000 1.98991 A46 2.08527 -0.00000 0.00000 0.00000 0.00000 2.08527 A47 2.20796 0.00000 0.00000 -0.00000 -0.00000 2.20796 A48 2.11620 -0.00000 0.00000 -0.00000 -0.00000 2.11620 A49 2.09149 -0.00000 0.00000 -0.00000 -0.00000 2.09149 A50 2.07549 0.00000 0.00000 0.00000 0.00000 2.07549 A51 2.10841 0.00000 0.00000 -0.00000 -0.00000 2.10840 A52 2.09659 -0.00000 0.00000 -0.00000 -0.00000 2.09659 A53 2.07806 -0.00000 0.00000 0.00000 0.00000 2.07806 A54 2.09106 -0.00000 0.00000 -0.00000 -0.00000 2.09106 A55 2.10181 0.00000 0.00000 0.00000 0.00000 2.10181 A56 2.09028 -0.00000 0.00000 -0.00000 -0.00000 2.09028 A57 2.09400 0.00000 0.00000 0.00000 0.00000 2.09400 A58 2.09695 0.00000 0.00000 -0.00000 -0.00000 2.09695 A59 2.09222 -0.00000 0.00000 0.00000 0.00000 2.09223 A60 2.09169 -0.00000 0.00000 -0.00000 -0.00000 2.09169 A61 2.09049 -0.00000 0.00000 -0.00000 -0.00000 2.09049 A62 2.10100 0.00000 0.00000 0.00000 0.00000 2.10100 A63 2.10747 0.00000 0.00000 -0.00000 -0.00000 2.10747 A64 2.08015 -0.00000 0.00000 -0.00000 -0.00000 2.08015 A65 2.09555 -0.00000 0.00000 0.00000 0.00000 2.09555 A66 2.10180 -0.00000 0.00000 0.00000 0.00000 2.10181 A67 2.13590 -0.00000 0.00000 -0.00000 -0.00000 2.13590 A68 2.04547 0.00000 0.00000 0.00000 0.00000 2.04547 A69 2.08975 -0.00000 0.00000 -0.00000 -0.00000 2.08975 A70 2.08893 0.00000 0.00000 -0.00000 -0.00000 2.08893 A71 2.10449 0.00000 0.00000 0.00000 0.00000 2.10449 A72 2.07042 0.00000 0.00000 -0.00000 -0.00000 2.07042 A73 2.07429 0.00000 0.00000 -0.00000 -0.00000 2.07429 A74 2.13847 -0.00000 0.00000 0.00000 0.00000 2.13847 A75 2.06400 -0.00000 0.00000 -0.00000 -0.00000 2.06400 A76 2.09697 0.00000 0.00000 -0.00000 -0.00000 2.09697 A77 2.12219 0.00000 0.00000 0.00000 0.00000 2.12219 A78 2.07743 0.00000 0.00000 0.00000 0.00000 2.07743 A79 2.12314 -0.00000 0.00000 0.00000 0.00000 2.12314 A80 2.08261 -0.00000 0.00000 -0.00000 -0.00000 2.08261 A81 2.07537 -0.00000 0.00000 -0.00000 -0.00000 2.07537 A82 2.05636 0.00000 0.00000 0.00000 0.00000 2.05636 A83 2.15123 0.00000 0.00000 -0.00000 -0.00000 2.15123 A84 3.14006 0.00000 0.00000 -0.00000 -0.00000 3.14006 A85 3.14322 -0.00000 0.00000 -0.00000 -0.00000 3.14321 D1 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00011 D2 3.13485 0.00000 0.00000 0.00001 0.00001 3.13486 D3 0.00582 -0.00000 0.00000 -0.00000 -0.00000 0.00582 D4 -3.11403 -0.00000 0.00000 0.00000 0.00000 -3.11403 D5 1.19292 -0.00000 0.00000 0.00000 0.00000 1.19293 D6 -0.90578 0.00000 0.00000 0.00000 0.00000 -0.90578 D7 -2.98556 -0.00000 0.00000 0.00000 0.00000 -2.98556 D8 0.00637 0.00000 0.00000 0.00000 0.00000 0.00637 D9 3.07665 0.00000 0.00000 -0.00000 -0.00000 3.07665 D10 -0.00848 -0.00000 0.00000 -0.00000 -0.00000 -0.00848 D11 -3.13962 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-0.00000 -0.00000 -0.00302 D121 3.11986 -0.00000 0.00000 -0.00000 -0.00000 3.11986 D122 0.00151 -0.00000 0.00000 -0.00000 -0.00000 0.00151 D123 -0.01739 -0.00000 0.00000 -0.00000 -0.00000 -0.01739 D124 -3.13574 -0.00000 0.00000 -0.00000 -0.00000 -3.13574 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000160 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-5.694892D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901140 8.086299 6.690737 2 9 0 -1.728377 11.014370 3.034123 3 9 0 2.309249 9.219960 -0.088448 4 8 0 1.183030 8.321567 4.465794 5 7 0 1.082089 11.276542 4.991515 6 7 0 2.353287 11.065682 5.388076 7 7 0 2.189088 12.999852 4.228913 8 7 0 -0.473189 7.322529 6.508625 9 7 0 3.562747 4.012970 12.045121 10 6 0 2.973027 12.125808 4.907904 11 6 0 1.006446 12.426903 4.299482 12 6 0 0.044179 10.308589 5.234526 13 6 0 0.064051 9.132852 4.228538 14 6 0 -1.251562 8.307411 4.386440 15 6 0 -1.243518 7.077571 3.477986 16 6 0 -1.419505 7.883118 5.814507 17 6 0 -2.169780 7.365914 8.062217 18 6 0 -0.873564 7.026033 7.791394 19 6 0 2.812853 4.525954 11.325762 20 6 0 0.072008 6.389150 8.713279 21 6 0 -0.186704 6.321795 10.085619 22 6 0 0.705746 5.710524 10.944443 23 6 0 1.886735 5.156811 10.440903 24 6 0 2.159031 5.224951 9.072406 25 6 0 1.257256 5.835884 8.221085 26 6 0 0.181203 9.636757 2.802573 27 6 0 1.215638 9.197581 1.983115 28 6 0 1.303592 9.659268 0.682836 29 6 0 0.394446 10.553040 0.148339 30 6 0 -0.638784 11.002660 0.958322 31 6 0 -0.723227 10.538851 2.255417 32 1 0 4.028600 12.277143 5.059669 33 1 0 0.081360 12.794392 3.887264 34 1 0 1.035053 7.887702 5.321173 35 1 0 -2.084292 8.956760 4.115786 36 1 0 -2.728234 7.215798 8.969681 37 1 0 -1.085673 6.764932 10.490650 38 1 0 0.501091 5.664496 12.004137 39 1 0 3.072554 4.797577 8.685227 40 1 0 1.460682 5.884108 7.161720 41 1 0 1.945500 8.504580 2.369608 42 1 0 0.500688 10.889590 -0.871967 43 1 0 -1.373832 11.707980 0.599929 44 1 0 -0.910532 10.826668 5.195701 45 1 0 0.187947 9.910935 6.236566 46 1 0 -0.383964 6.452755 3.711926 47 1 0 -2.151497 6.493584 3.618070 48 1 0 -1.181162 7.376817 2.433267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829058 0.000000 3 F 8.625004 5.410432 0.000000 4 O 4.656841 4.216297 4.776673 0.000000 5 N 5.378765 3.434943 5.616180 3.003073 0.000000 6 N 6.179211 4.712080 5.779355 3.122543 1.348209 7 N 7.490928 4.551504 5.739480 4.791098 2.185591 8 N 2.551755 5.222772 7.406995 2.813235 4.511621 9 N 9.329699 12.578302 13.263013 9.037326 10.424323 10 C 7.348604 5.181655 5.817911 4.227506 2.074583 11 C 6.310956 3.328008 5.588892 4.112496 1.344604 12 C 3.966614 2.912362 5.886401 2.415820 1.439876 13 C 3.993752 2.859988 4.866710 1.402351 2.492778 14 C 2.842496 3.063289 5.791092 2.435926 3.824628 15 C 3.753267 3.991302 5.470963 2.900246 5.032948 16 C 1.733293 4.198890 7.108842 2.963857 4.295417 17 C 1.713126 6.227985 9.483276 5.008878 5.941117 18 C 2.539030 6.266511 8.776988 4.119175 5.452589 19 C 8.173691 11.466193 12.351983 8.007631 9.417466 20 C 3.976254 7.542338 9.512578 4.796846 6.225623 21 C 4.691148 8.609333 10.869259 6.120269 7.218673 22 C 6.062009 9.830000 11.688115 7.001302 8.158403 23 C 6.750511 10.111401 11.294022 6.798000 8.233735 24 C 6.282117 9.224434 9.995195 5.635822 7.378023 25 C 4.969768 7.914247 9.033660 4.504036 6.329421 26 C 5.198324 2.365994 3.613904 2.345141 2.879576 27 C 6.351733 3.615600 2.342618 2.632900 3.659287 28 C 7.499925 4.069113 1.341349 4.014318 4.607532 29 C 7.729727 3.612056 2.345132 4.923592 4.944963 30 C 6.817917 2.344418 3.600646 4.775942 4.393525 31 C 5.516374 1.357507 4.053282 3.665506 3.359998 32 H 8.261045 6.232192 6.229418 4.908823 3.112520 33 H 6.238662 2.677961 5.791920 4.642686 2.127134 34 H 4.172381 4.758486 5.715110 0.970468 3.405160 35 H 2.838189 2.351686 6.086712 3.346845 4.021723 36 H 2.445660 7.117564 10.556638 6.066771 6.843537 37 H 4.413759 8.606427 11.378488 6.623369 7.436014 38 H 6.758145 10.679552 12.733474 8.021949 9.000526 39 H 7.104837 9.676385 9.854821 5.813125 7.718967 40 H 4.908866 7.316197 8.025766 3.645040 5.825072 41 H 6.506691 4.498666 2.585754 2.238046 3.911987 42 H 8.753591 4.499093 2.583111 5.962552 5.904928 43 H 7.248944 2.555797 4.497688 5.740231 5.050120 44 H 3.702334 2.318733 6.393022 3.345339 2.052953 45 H 3.616356 3.891723 6.706949 2.579130 2.052930 46 H 4.228233 4.803665 5.417902 2.552694 5.201497 47 H 3.541184 4.577940 6.408562 3.896053 5.934569 48 H 4.646260 3.727233 4.683929 3.257778 5.184089 6 7 8 9 10 6 N 0.000000 7 N 2.260892 0.000000 8 N 4.822425 6.672091 0.000000 9 N 9.773423 11.989333 7.608860 0.000000 10 C 1.318526 1.356297 6.124557 10.821542 0.000000 11 C 2.202711 1.316015 5.755367 11.718526 2.080451 12 C 2.434902 3.585358 3.287483 9.919644 3.462243 13 C 3.212626 4.412423 2.960522 9.977627 4.228649 14 C 4.648255 5.820816 2.465670 10.013751 5.718325 15 C 5.700042 6.886225 3.136588 10.290178 6.731168 16 C 4.954242 6.458871 1.300605 8.866873 6.173872 17 C 6.426309 8.089203 2.300859 7.743877 7.684709 18 C 5.701515 7.599844 1.376120 6.844969 7.008458 19 C 8.845075 11.070740 6.467126 1.158867 9.948484 20 C 6.175043 8.263954 2.455389 5.378910 7.470344 21 C 7.143033 9.194663 3.725377 4.819617 8.395189 22 C 7.890838 10.021624 4.864661 3.500806 9.095946 23 C 7.788677 10.009672 5.071725 2.586678 8.964432 24 C 6.908413 9.160208 4.231004 3.503762 8.101080 25 C 6.047977 8.253981 2.852556 4.823023 7.313289 26 C 3.666688 4.168508 4.417997 11.335189 4.292095 27 C 4.046950 4.521999 5.181525 11.559978 4.496368 28 C 5.021866 4.951592 6.523581 12.887435 5.169336 29 C 5.617358 5.085147 7.186253 13.940735 5.637034 30 C 5.345950 4.762605 6.661579 13.763202 5.468624 31 C 4.422221 4.293343 5.338260 12.521781 4.818342 32 H 2.093362 2.143891 6.849363 10.830979 1.077111 33 H 3.225295 2.145101 6.092646 12.481348 3.138543 34 H 3.441187 5.353401 2.001064 8.161756 4.678469 35 H 5.075271 5.883975 3.315425 10.918080 6.020531 36 H 7.312411 8.950431 3.339673 7.700188 8.550474 37 H 7.507274 9.423780 4.067257 5.621164 8.739513 38 H 8.739319 10.821778 5.822280 3.478930 9.910375 39 H 7.118827 9.376384 4.866752 3.484937 8.245063 40 H 5.548988 7.730831 2.497087 5.636262 6.806299 41 H 3.979532 4.870710 4.937485 10.789143 4.540049 42 H 6.530794 5.772597 8.255028 14.950427 6.406841 43 H 6.101665 5.247176 7.413233 14.648393 6.134201 44 H 3.278208 3.907052 3.767496 10.646655 4.105195 45 H 2.596550 4.192451 2.685323 8.939496 3.798378 46 H 5.619708 7.053535 2.930187 9.537884 6.699499 47 H 6.658084 7.845084 3.443715 10.479562 7.723107 48 H 5.901775 6.797165 4.136751 11.234228 6.777465 11 12 13 14 15 11 C 0.000000 12 C 2.507492 0.000000 13 C 3.426939 1.547503 0.000000 14 C 4.698550 2.530397 1.561129 0.000000 15 C 5.861104 3.896546 2.548969 1.529006 0.000000 16 C 5.369033 2.891653 2.505608 1.499202 2.477743 17 C 7.061175 4.642928 4.775894 3.903957 4.685753 18 C 6.700543 4.260868 4.244026 3.657666 4.329551 19 C 10.726448 8.843504 8.896629 8.886680 9.195242 20 C 7.537189 5.240658 5.257458 4.914580 5.441767 21 C 8.495606 6.283385 6.501563 6.128396 6.734157 22 C 9.452812 7.360911 7.564885 7.319992 7.836863 23 C 9.557520 7.552628 7.597669 7.512105 7.872104 24 C 8.716499 6.711579 6.566864 6.564449 6.804931 25 C 7.673552 5.513273 5.313584 5.206450 5.503876 26 C 3.272106 2.526763 1.516911 2.515673 3.005901 27 C 3.979678 3.630197 2.524335 3.557450 3.574427 28 C 4.563795 4.767140 3.792832 4.698193 4.578842 29 C 4.595422 5.104092 4.332911 5.070867 5.084128 30 C 3.987305 4.385669 3.832032 4.403618 4.703268 31 C 3.276387 3.084968 2.547517 3.130451 3.707538 32 H 3.119893 4.447628 5.127865 6.640191 7.571823 33 H 1.077384 2.827669 3.677450 4.707319 5.882589 34 H 4.652849 2.617256 1.920181 2.505692 3.040648 35 H 4.650623 2.758516 2.158494 1.090113 2.155236 36 H 7.931847 5.585965 5.826696 4.937436 5.690537 37 H 8.646700 6.439014 6.792861 6.298265 7.021404 38 H 10.263879 8.222164 8.525282 8.251430 8.816784 39 H 9.039368 7.172841 6.907082 7.035374 7.137381 40 H 7.155899 5.029571 4.594396 4.575024 4.723023 41 H 4.471113 3.882940 2.718491 3.785194 3.665337 42 H 5.418764 6.151034 5.412202 6.114644 6.041178 43 H 4.457496 5.044655 4.676066 5.090824 5.453520 44 H 2.653066 1.086915 2.180419 2.667932 4.137288 45 H 3.279074 1.087603 2.157068 2.840149 4.205569 46 H 6.161891 4.167622 2.765958 2.155793 1.088097 47 H 6.755827 4.689156 3.499580 2.165697 1.088619 48 H 5.811347 4.236012 2.803071 2.164681 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.425410 0.000000 18 C 2.222774 1.367128 0.000000 19 C 7.717339 6.598692 5.686108 0.000000 20 C 3.586004 2.530526 1.466151 4.220047 0.000000 21 C 4.711680 3.019426 2.496237 3.709493 1.398137 22 C 5.962641 4.395019 3.763841 2.447144 2.416661 23 C 6.306149 5.195536 4.258303 1.427813 2.792236 24 C 5.521384 4.933843 3.752536 2.448201 2.416609 25 C 4.140994 3.756435 2.478202 3.711444 1.397559 26 C 3.835266 6.192552 5.728590 10.280595 6.745021 27 C 4.832324 7.195244 6.543431 10.566941 7.381753 28 C 6.074867 8.472252 7.887048 11.912206 8.757767 29 C 6.521071 8.908563 8.512574 12.927074 9.528911 30 C 5.824397 8.126204 7.909459 12.702178 9.051467 31 C 4.494980 6.773402 6.558165 11.442462 7.717279 32 H 7.039821 8.459041 7.685551 10.041060 7.979470 33 H 5.485205 7.208761 7.030510 11.452483 8.019827 34 H 2.503648 4.249299 3.238408 7.107532 3.831383 35 H 2.116673 4.255869 4.324773 9.777414 5.690272 36 H 3.480404 1.076056 2.205487 6.594697 2.930946 37 H 4.819553 2.726491 2.720138 4.572630 2.154179 38 H 6.849999 5.056392 4.635802 2.664717 3.396907 39 H 6.159561 5.870823 4.619178 2.667142 3.396641 40 H 3.755862 4.023294 2.673796 4.583906 2.142620 41 H 4.855595 7.116030 6.287208 9.838417 6.944579 42 H 7.578585 9.968317 9.584856 13.950862 10.597861 43 H 6.467108 8.670226 8.595817 13.570310 9.808509 44 H 3.050649 4.666845 4.602588 9.546740 5.747199 45 H 2.621846 3.920333 3.444845 7.860539 4.307031 46 H 2.745748 4.790410 4.148544 8.479546 5.022498 47 H 2.700177 4.528988 4.396959 9.376825 5.560219 48 H 3.427234 5.715117 5.378400 10.156576 6.479542 21 22 23 24 25 21 C 0.000000 22 C 1.381194 0.000000 23 C 2.404696 1.398172 0.000000 24 C 2.780673 2.419161 1.396987 0.000000 25 C 2.407824 2.781466 2.405197 1.382456 0.000000 26 C 8.010436 9.054308 9.017918 7.917490 6.705580 27 C 8.711331 9.629380 9.397467 8.181065 7.086256 28 C 10.088213 11.011383 10.762530 9.527845 8.452551 29 C 10.816225 11.836500 11.716787 10.542356 9.389635 30 C 10.267542 11.381435 11.422414 10.346403 9.112534 31 C 8.909741 10.042603 10.138069 9.111328 7.850440 32 H 8.859748 9.422972 9.178475 8.326509 7.691861 33 H 8.965822 10.018723 10.224588 9.407383 8.281641 34 H 5.161851 6.039016 5.864705 4.735538 3.559330 35 H 6.795793 8.059337 8.379486 7.516667 6.144860 36 H 2.916151 4.237659 5.263256 5.278199 4.283537 37 H 1.081002 2.127648 3.379902 3.861485 3.391662 38 H 2.141451 1.080256 2.149756 3.396617 3.861688 39 H 3.860971 3.396955 2.148863 1.080315 2.142152 40 H 3.384470 3.861224 3.385783 2.138435 1.079798 41 H 8.297450 9.103380 8.738239 7.465190 6.468030 42 H 11.891424 12.903190 12.758014 11.564117 10.430530 43 H 10.972629 12.136848 12.263519 11.238045 9.974275 44 H 6.687982 7.863543 8.214872 7.471967 6.225768 45 H 5.276126 6.330535 6.569934 5.821135 4.657014 46 H 6.378090 7.351712 7.219050 6.058802 4.838042 47 H 6.761591 7.902706 8.040232 7.066815 5.765407 48 H 7.788486 8.875644 8.857915 7.737285 6.466776 26 27 28 29 30 26 C 0.000000 27 C 1.390842 0.000000 28 C 2.398655 1.382612 0.000000 29 C 2.816027 2.424465 1.382412 0.000000 30 C 2.437074 2.783414 2.377692 1.387731 0.000000 31 C 1.389658 2.373258 2.711950 2.385199 1.380110 32 H 5.183492 5.182822 5.782353 6.348289 6.342699 33 H 3.340237 4.224857 4.646634 4.370497 3.508221 34 H 3.183017 3.590407 4.972396 5.854282 5.615973 35 H 2.705437 3.936473 4.874056 4.942964 4.030480 36 H 7.235958 8.264000 9.534043 9.935009 9.104284 37 H 8.304148 9.142864 10.501380 11.113232 10.441423 38 H 10.027460 10.649608 12.032209 12.824554 12.320930 39 H 8.147588 8.229610 9.529089 10.638425 10.582162 40 H 5.892504 6.152812 7.500163 8.492544 8.312008 41 H 2.140567 1.078112 2.142557 3.396468 3.861432 42 H 3.895370 3.394929 2.139103 1.079619 2.158967 43 H 3.399962 3.862728 3.372343 2.159775 1.079916 44 H 2.887011 4.182730 5.160534 5.220508 4.249729 45 H 3.444928 4.433607 5.670266 6.125476 5.453000 46 H 3.359197 3.616847 4.722813 5.487933 5.324368 47 H 3.998257 4.617606 5.529448 5.916084 5.449250 48 H 2.664536 3.043431 3.800999 4.218036 3.951755 31 32 33 34 35 31 C 0.000000 32 H 5.784925 0.000000 33 H 2.897887 4.150035 0.000000 34 H 4.418031 5.319483 5.200118 0.000000 35 H 2.795797 7.020207 4.412446 3.510863 0.000000 36 H 7.755261 9.303774 8.052669 5.284449 5.196721 37 H 9.066030 9.275549 9.017819 5.699262 6.814708 38 H 10.967945 10.217438 10.811809 7.063269 8.930246 39 H 9.418739 8.366756 9.793710 5.001715 8.048085 40 H 7.106891 7.203036 7.770239 2.753755 5.593367 41 H 3.357589 5.080154 4.917396 3.149791 4.415068 42 H 3.376613 7.039586 5.143382 6.903033 5.941013 43 H 2.128565 7.028478 3.755589 6.533559 4.520532 44 H 2.960268 5.149506 2.562770 3.526835 2.457739 45 H 4.132077 4.662042 3.720874 2.376763 3.251343 46 H 4.351172 7.430386 6.361103 2.581155 3.053565 47 H 4.501218 8.586115 6.690164 3.872755 2.513857 48 H 3.199968 7.619239 5.749625 3.675950 2.478454 36 37 38 39 40 36 H 0.000000 37 H 2.283557 0.000000 38 H 4.694997 2.453451 0.000000 39 H 6.291093 4.941749 4.287088 0.000000 40 H 4.752803 4.282704 4.941462 2.469768 0.000000 41 H 8.189366 8.841137 10.147735 7.409397 5.483271 42 H 10.990028 12.191735 13.895886 11.621837 9.514020 43 H 9.595147 11.060883 13.042047 11.528056 9.220036 44 H 5.530402 6.675692 8.659994 8.024444 5.823812 45 H 4.820560 5.442121 7.169043 6.361079 4.323321 46 H 5.807050 6.822093 8.376481 6.278603 3.953120 47 H 5.430834 6.960026 8.834575 7.472833 5.096739 48 H 6.718933 8.081147 9.867297 7.989592 5.618343 41 42 43 44 45 41 H 0.000000 42 H 4.275929 0.000000 43 H 4.940800 2.519933 0.000000 44 H 4.640669 6.229935 4.702391 0.000000 45 H 4.474392 7.182396 6.118840 1.768791 0.000000 46 H 3.382042 6.440512 6.187225 4.648653 4.319711 47 H 4.731612 6.820513 6.074856 4.775409 4.899777 48 H 3.324443 5.108108 4.707146 4.427838 4.770880 46 47 48 46 H 0.000000 47 H 1.770494 0.000000 48 H 1.767592 1.767883 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393427 0.0703517 0.0656439 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.7057451597 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.6659226050 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65150.chk" B after Tr= 0.000013 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= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3470 23. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-15 for 1366 9. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54787844 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 -0.000000393 0.000000563 -0.000000628 2 9 0.000000963 0.000001074 0.000000259 3 9 0.000000977 0.000000773 0.000000477 4 8 0.000000063 0.000000049 0.000000071 5 7 0.000000889 -0.000000186 0.000000709 6 7 0.000000522 -0.000000422 0.000000899 7 7 0.000001266 -0.000000118 0.000001272 8 7 -0.000000499 -0.000000049 -0.000000265 9 7 -0.000002100 -0.000002318 -0.000000520 10 6 0.000000989 -0.000000617 0.000001218 11 6 0.000001134 0.000000152 0.000000990 12 6 0.000000471 0.000000193 0.000000391 13 6 0.000000381 0.000000236 0.000000098 14 6 0.000000087 0.000000648 -0.000000281 15 6 -0.000000053 0.000000806 -0.000000609 16 6 -0.000000126 0.000000332 -0.000000357 17 6 -0.000000587 -0.000000019 -0.000000639 18 6 -0.000000631 -0.000000208 -0.000000627 19 6 -0.000001891 -0.000001855 -0.000000536 20 6 -0.000001022 -0.000000660 -0.000000569 21 6 -0.000001221 -0.000000939 -0.000000593 22 6 -0.000001534 -0.000001341 -0.000000572 23 6 -0.000001592 -0.000001521 -0.000000593 24 6 -0.000001355 -0.000001255 -0.000000441 25 6 -0.000001111 -0.000000813 -0.000000436 26 6 0.000000657 0.000000648 0.000000246 27 6 0.000000682 0.000000586 0.000000268 28 6 0.000001057 0.000000807 0.000000396 29 6 0.000001283 0.000001184 0.000000481 30 6 0.000001300 0.000001271 0.000000374 31 6 0.000001019 0.000000952 0.000000305 32 1 0.000000998 -0.000000815 0.000001393 33 1 0.000001287 0.000000395 0.000000929 34 1 -0.000000136 -0.000000149 -0.000000030 35 1 0.000000305 0.000000916 -0.000000273 36 1 -0.000000889 -0.000000019 -0.000000757 37 1 -0.000001203 -0.000000810 -0.000000597 38 1 -0.000001701 -0.000001527 -0.000000623 39 1 -0.000001413 -0.000001387 -0.000000424 40 1 -0.000000897 -0.000000661 -0.000000387 41 1 0.000000454 0.000000294 0.000000230 42 1 0.000001536 0.000001387 0.000000557 43 1 0.000001522 0.000001519 0.000000454 44 1 0.000000609 0.000000370 0.000000342 45 1 0.000000220 -0.000000135 0.000000271 46 1 -0.000000248 0.000000583 -0.000000568 47 1 -0.000000221 0.000001024 -0.000000829 48 1 0.000000152 0.000001067 -0.000000480 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002318 RMS 0.000000860 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 0.000000029 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= -2.46D-11 DEPred=-5.69D-12 R= 4.31D+00 Trust test= 4.31D+00 RLast= 7.19D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00173 0.00196 0.00310 0.00371 0.00691 Eigenvalues --- 0.00860 0.01142 0.01376 0.01700 0.01776 Eigenvalues --- 0.01839 0.01878 0.01945 0.02113 0.02127 Eigenvalues --- 0.02183 0.02194 0.02222 0.02231 0.02237 Eigenvalues --- 0.02247 0.02257 0.02267 0.02281 0.02296 Eigenvalues --- 0.02310 0.02319 0.02320 0.02335 0.02404 Eigenvalues --- 0.02503 0.02589 0.02658 0.03770 0.04565 Eigenvalues --- 0.04861 0.05001 0.05392 0.05463 0.05590 Eigenvalues --- 0.05706 0.06019 0.06601 0.06758 0.07133 Eigenvalues --- 0.07617 0.08081 0.08322 0.09526 0.12798 Eigenvalues --- 0.15292 0.15551 0.15887 0.15922 0.15996 Eigenvalues --- 0.16001 0.16001 0.16003 0.16006 0.16021 Eigenvalues --- 0.16031 0.16130 0.16233 0.16700 0.17182 Eigenvalues --- 0.19021 0.19625 0.20968 0.22059 0.22245 Eigenvalues --- 0.22712 0.23006 0.23139 0.23777 0.24111 Eigenvalues --- 0.24488 0.24647 0.24897 0.25001 0.25008 Eigenvalues --- 0.25607 0.25786 0.26023 0.26425 0.27438 Eigenvalues --- 0.29720 0.29863 0.30634 0.30965 0.32535 Eigenvalues --- 0.33769 0.34294 0.34803 0.34988 0.35047 Eigenvalues --- 0.35136 0.35329 0.35526 0.35894 0.35955 Eigenvalues --- 0.35992 0.36022 0.36034 0.36084 0.36179 Eigenvalues --- 0.36504 0.36575 0.36637 0.37341 0.38356 Eigenvalues --- 0.39233 0.41306 0.41933 0.42929 0.43212 Eigenvalues --- 0.43499 0.44250 0.46140 0.46472 0.47200 Eigenvalues --- 0.47266 0.47540 0.48007 0.48353 0.48635 Eigenvalues --- 0.48856 0.50051 0.51082 0.52332 0.52822 Eigenvalues --- 0.53079 0.53695 0.54955 0.56202 0.60955 Eigenvalues --- 0.64658 0.68365 1.29424 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 236 235 234 233 232 231 230 229 228 227 RFO step: Lambda=-2.09987745D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72891032D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004395 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27545 0.00000 0.00000 0.00000 0.00000 3.27545 R2 3.23734 0.00000 0.00000 -0.00000 -0.00000 3.23734 R3 2.56532 0.00000 0.00000 0.00000 0.00000 2.56532 R4 2.53478 -0.00000 0.00000 -0.00000 -0.00000 2.53478 R5 2.65006 -0.00000 0.00000 -0.00000 -0.00000 2.65006 R6 1.83392 0.00000 0.00000 0.00000 0.00000 1.83392 R7 2.54775 -0.00000 0.00000 -0.00000 -0.00000 2.54774 R8 2.54093 0.00000 0.00000 0.00000 0.00000 2.54093 R9 2.72097 -0.00000 0.00000 -0.00000 -0.00000 2.72097 R10 2.49165 -0.00000 0.00000 0.00000 0.00000 2.49165 R11 2.56303 0.00000 0.00000 0.00000 0.00000 2.56303 R12 2.48691 -0.00000 0.00000 -0.00000 -0.00000 2.48691 R13 2.45779 -0.00000 0.00000 -0.00000 -0.00000 2.45779 R14 2.60049 -0.00000 0.00000 0.00000 0.00000 2.60049 R15 2.18994 0.00000 0.00000 0.00000 0.00000 2.18994 R16 2.03545 0.00000 0.00000 -0.00000 -0.00000 2.03545 R17 2.03596 -0.00000 0.00000 -0.00000 -0.00000 2.03596 R18 2.92436 0.00000 0.00000 0.00000 0.00000 2.92436 R19 2.05397 0.00000 0.00000 -0.00000 -0.00000 2.05397 R20 2.05527 -0.00000 0.00000 -0.00000 -0.00000 2.05527 R21 2.95011 -0.00000 0.00000 -0.00000 -0.00000 2.95011 R22 2.86655 0.00000 0.00000 0.00000 0.00000 2.86655 R23 2.88940 0.00000 0.00000 0.00000 0.00000 2.88940 R24 2.83308 0.00000 0.00000 0.00000 0.00000 2.83308 R25 2.06002 0.00000 0.00000 0.00000 0.00000 2.06002 R26 2.05621 -0.00000 0.00000 0.00000 0.00000 2.05621 R27 2.05719 0.00000 0.00000 0.00000 0.00000 2.05719 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58350 -0.00000 0.00000 0.00000 0.00000 2.58350 R30 2.03345 0.00000 0.00000 -0.00000 -0.00000 2.03345 R31 2.77062 -0.00000 0.00000 0.00000 0.00000 2.77062 R32 2.69818 -0.00000 0.00000 -0.00000 -0.00000 2.69818 R33 2.64210 -0.00000 0.00000 0.00000 0.00000 2.64210 R34 2.64100 -0.00000 0.00000 -0.00000 -0.00000 2.64100 R35 2.61008 -0.00000 0.00000 -0.00000 -0.00000 2.61008 R36 2.04280 0.00000 0.00000 -0.00000 -0.00000 2.04280 R37 2.64216 -0.00000 0.00000 0.00000 0.00000 2.64216 R38 2.04139 -0.00000 0.00000 0.00000 0.00000 2.04139 R39 2.63992 -0.00000 0.00000 -0.00000 -0.00000 2.63992 R40 2.61246 -0.00000 0.00000 0.00000 0.00000 2.61246 R41 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R42 2.04052 -0.00000 0.00000 -0.00000 -0.00000 2.04052 R43 2.62831 0.00000 0.00000 0.00000 0.00000 2.62831 R44 2.62607 -0.00000 0.00000 -0.00000 -0.00000 2.62607 R45 2.61276 -0.00000 0.00000 -0.00000 -0.00000 2.61276 R46 2.03734 -0.00000 0.00000 0.00000 0.00000 2.03734 R47 2.61238 0.00000 0.00000 0.00000 0.00000 2.61238 R48 2.62243 -0.00000 0.00000 -0.00000 -0.00000 2.62243 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60803 0.00000 0.00000 0.00000 0.00000 2.60803 R51 2.04075 0.00000 0.00000 -0.00000 -0.00000 2.04075 A1 1.56128 -0.00000 0.00000 -0.00000 -0.00000 1.56128 A2 1.86094 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 0.000276 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-1.676216D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901155 8.086277 6.690733 2 9 0 -1.728366 11.014387 3.034131 3 9 0 2.309227 9.219935 -0.088459 4 8 0 1.183021 8.321556 4.465789 5 7 0 1.082110 11.276530 4.991511 6 7 0 2.353307 11.065659 5.388068 7 7 0 2.189123 12.999832 4.228908 8 7 0 -0.473192 7.322542 6.508631 9 7 0 3.562764 4.013008 12.045128 10 6 0 2.973056 12.125779 4.907895 11 6 0 1.006475 12.426893 4.299481 12 6 0 0.044191 10.308588 5.234527 13 6 0 0.064048 9.132850 4.228537 14 6 0 -1.251571 8.307421 4.386445 15 6 0 -1.243545 7.077585 3.477986 16 6 0 -1.419511 7.883123 5.814511 17 6 0 -2.169794 7.365890 8.062211 18 6 0 -0.873571 7.026029 7.791395 19 6 0 2.812866 4.525985 11.325768 20 6 0 0.072004 6.389153 8.713281 21 6 0 -0.186743 6.321730 10.085612 22 6 0 0.705713 5.710468 10.944436 23 6 0 1.886743 5.156832 10.440908 24 6 0 2.159073 5.225038 9.072422 25 6 0 1.257292 5.835961 8.221099 26 6 0 0.181199 9.636754 2.802572 27 6 0 1.215626 9.197568 1.983109 28 6 0 1.303578 9.659254 0.682830 29 6 0 0.394439 10.553035 0.148337 30 6 0 -0.638783 11.002665 0.958325 31 6 0 -0.723225 10.538858 2.255421 32 1 0 4.028631 12.277104 5.059656 33 1 0 0.081391 12.794391 3.887267 34 1 0 1.035046 7.887697 5.321171 35 1 0 -2.084296 8.956780 4.115798 36 1 0 -2.728252 7.215765 8.969671 37 1 0 -1.085746 6.764803 10.490636 38 1 0 0.501029 5.664387 12.004122 39 1 0 3.072627 4.797723 8.685251 40 1 0 1.460746 5.884235 7.161742 41 1 0 1.945482 8.504560 2.369599 42 1 0 0.500679 10.889584 -0.871969 43 1 0 -1.373826 11.707993 0.599935 44 1 0 -0.910514 10.826676 5.195704 45 1 0 0.187960 9.910933 6.236565 46 1 0 -0.383990 6.452765 3.711912 47 1 0 -2.151524 6.493601 3.618080 48 1 0 -1.181202 7.376835 2.433268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829079 0.000000 3 F 8.625004 5.410432 0.000000 4 O 4.656847 4.216297 4.776672 0.000000 5 N 5.378798 3.434942 5.616181 3.003072 0.000000 6 N 6.179241 4.712080 5.779358 3.122542 1.348208 7 N 7.490963 4.551505 5.739486 4.791098 2.185591 8 N 2.551755 5.222771 7.406993 2.813232 4.511612 9 N 9.329701 12.578293 13.263008 9.037320 10.424295 10 C 7.348636 5.181656 5.817917 4.227505 2.074583 11 C 6.310991 3.328009 5.588896 4.112496 1.344605 12 C 3.966644 2.912362 5.886402 2.415821 1.439876 13 C 3.993764 2.859989 4.866710 1.402351 2.492778 14 C 2.842494 3.063291 5.791091 2.435926 3.824628 15 C 3.753248 3.991299 5.470958 2.900248 5.032948 16 C 1.733293 4.198895 7.108840 2.963857 4.295421 17 C 1.713126 6.228000 9.483277 5.008884 5.941143 18 C 2.539031 6.266517 8.776988 4.119177 5.452596 19 C 8.173694 11.466185 12.351979 8.007625 9.417441 20 C 3.976255 7.542339 9.512577 4.796846 6.225620 21 C 4.691147 8.609356 10.869277 6.120291 7.218719 22 C 6.062009 9.830016 11.688130 7.001319 8.158434 23 C 6.750513 10.111395 11.294019 6.797996 8.233716 24 C 6.282120 9.224408 9.995173 5.635793 7.377956 25 C 4.969771 7.914221 9.033638 4.504005 6.329354 26 C 5.198334 2.365994 3.613904 2.345140 2.879576 27 C 6.351737 3.615600 2.342618 2.632899 3.659288 28 C 7.499929 4.069114 1.341349 4.014318 4.607533 29 C 7.729733 3.612056 2.345132 4.923592 4.944964 30 C 6.817928 2.344418 3.600646 4.775942 4.393525 31 C 5.516387 1.357507 4.053282 3.665506 3.359997 32 H 8.261076 6.232192 6.229424 4.908822 3.112520 33 H 6.238697 2.677961 5.791924 4.642686 2.127133 34 H 4.172387 4.758486 5.715111 0.970468 3.405155 35 H 2.838189 2.351688 6.086713 3.346844 4.021721 36 H 2.445659 7.117580 10.556638 6.066778 6.843569 37 H 4.413759 8.606474 11.378522 6.623411 7.436105 38 H 6.758144 10.679581 12.733500 8.021978 9.000584 39 H 7.104840 9.676342 9.854782 5.813077 7.718861 40 H 4.908871 7.316151 8.025723 3.644973 5.824956 41 H 6.506692 4.498666 2.585754 2.238045 3.911988 42 H 8.753597 4.499093 2.583111 5.962552 5.904929 43 H 7.248957 2.555797 4.497688 5.740231 5.050120 44 H 3.702371 2.318732 6.393022 3.345340 2.052953 45 H 3.616388 3.891722 6.706951 2.579131 2.052930 46 H 4.228221 4.803658 5.417884 2.552692 5.201494 47 H 3.541152 4.577944 6.408559 3.896052 5.934569 48 H 4.646241 3.727225 4.683932 3.257789 5.184092 6 7 8 9 10 6 N 0.000000 7 N 2.260892 0.000000 8 N 4.822414 6.672082 0.000000 9 N 9.773389 11.989295 7.608861 0.000000 10 C 1.318526 1.356297 6.124547 10.821502 0.000000 11 C 2.202711 1.316014 5.755359 11.718495 2.080451 12 C 2.434902 3.585358 3.287476 9.919626 3.462243 13 C 3.212626 4.412424 2.960519 9.977620 4.228650 14 C 4.648254 5.820817 2.465671 10.013753 5.718325 15 C 5.700043 6.886225 3.136600 10.290198 6.731169 16 C 4.954244 6.458876 1.300605 8.866873 6.173875 17 C 6.426334 8.089231 2.300858 7.743879 7.684736 18 C 5.701520 7.599851 1.376120 6.844970 7.008464 19 C 8.845044 11.070707 6.467126 1.158867 9.948448 20 C 6.175038 8.263950 2.455389 5.378910 7.470338 21 C 7.143083 9.194714 3.725382 4.819617 8.395241 22 C 7.890872 10.021659 4.864665 3.500806 9.095982 23 C 7.788653 10.009647 5.071725 2.586678 8.964404 24 C 6.908331 9.160128 4.231000 3.503762 8.100992 25 C 6.047897 8.253905 2.852551 4.823024 7.313207 26 C 3.666689 4.168511 4.417995 11.335182 4.292097 27 C 4.046952 4.522004 5.181522 11.559972 4.496371 28 C 5.021869 4.951597 6.523580 12.887429 5.169340 29 C 5.617360 5.085152 7.186252 13.940728 5.637037 30 C 5.345951 4.762609 6.661578 13.763194 5.468626 31 C 4.422222 4.293345 5.338258 12.521773 4.818344 32 H 2.093362 2.143891 6.849352 10.830934 1.077111 33 H 3.225294 2.145101 6.092639 12.481320 3.138543 34 H 3.441181 5.353396 2.001061 8.161751 4.678464 35 H 5.075270 5.883976 3.315424 10.918079 6.020531 36 H 7.312442 8.950466 3.339673 7.700194 8.550508 37 H 7.507373 9.423884 4.067267 5.621163 8.739619 38 H 8.739384 10.821846 5.822285 3.478930 9.910446 39 H 7.118698 9.376255 4.866746 3.484938 8.244922 40 H 5.548850 7.730703 2.497078 5.636261 6.806158 41 H 3.979535 4.870715 4.937483 10.789138 4.540054 42 H 6.530796 5.772603 8.255027 14.950421 6.406845 43 H 6.101666 5.247180 7.413232 14.648384 6.134203 44 H 3.278208 3.907051 3.767491 10.646638 4.105194 45 H 2.596549 4.192450 2.685314 8.939476 3.798378 46 H 5.619705 7.053530 2.930206 9.537913 6.699495 47 H 6.658083 7.845086 3.443723 10.479579 7.723107 48 H 5.901781 6.797169 4.136764 11.234252 6.777471 11 12 13 14 15 11 C 0.000000 12 C 2.507492 0.000000 13 C 3.426940 1.547503 0.000000 14 C 4.698551 2.530397 1.561129 0.000000 15 C 5.861104 3.896547 2.548969 1.529006 0.000000 16 C 5.369038 2.891658 2.505609 1.499202 2.477743 17 C 7.061202 4.642952 4.775904 3.903956 4.685742 18 C 6.700550 4.260875 4.244029 3.657668 4.329554 19 C 10.726421 8.843488 8.896622 8.886682 9.195261 20 C 7.537186 5.240656 5.257458 4.914582 5.441776 21 C 8.495652 6.283422 6.501586 6.128404 6.734157 22 C 9.452844 7.360936 7.564901 7.319998 7.836867 23 C 9.557499 7.552615 7.597663 7.512107 7.872120 24 C 8.716430 6.711530 6.566836 6.564446 6.804958 25 C 7.673486 5.513223 5.313555 5.206447 5.503903 26 C 3.272108 2.526763 1.516911 2.515673 3.005898 27 C 3.979681 3.630198 2.524335 3.557449 3.574423 28 C 4.563799 4.767141 3.792832 4.698192 4.578837 29 C 4.595425 5.104092 4.332911 5.070867 5.084123 30 C 3.987308 4.385669 3.832032 4.403618 4.703263 31 C 3.276389 3.084967 2.547518 3.130451 3.707534 32 H 3.119893 4.447628 5.127866 6.640190 7.571824 33 H 1.077384 2.827669 3.677451 4.707320 5.882588 34 H 4.652845 2.617253 1.920180 2.505693 3.040656 35 H 4.650623 2.758513 2.158494 1.090114 2.155236 36 H 7.931880 5.585992 5.826706 4.937435 5.690524 37 H 8.646795 6.439088 6.792905 6.298279 7.021396 38 H 10.263940 8.222209 8.525310 8.251439 8.816783 39 H 9.039259 7.172765 6.907037 7.035368 7.137417 40 H 7.155786 5.029482 4.594339 4.575016 4.723064 41 H 4.471116 3.882941 2.718491 3.785192 3.665333 42 H 5.418768 6.151035 5.412202 6.114644 6.041172 43 H 4.457498 5.044655 4.676066 5.090824 5.453515 44 H 2.653066 1.086915 2.180420 2.667933 4.137288 45 H 3.279073 1.087603 2.157068 2.840149 4.205571 46 H 6.161886 4.167621 2.765954 2.155793 1.088097 47 H 6.755829 4.689157 3.499580 2.165697 1.088619 48 H 5.811348 4.236014 2.803075 2.164681 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.425409 0.000000 18 C 2.222775 1.367128 0.000000 19 C 7.717340 6.598694 5.686109 0.000000 20 C 3.586005 2.530527 1.466151 4.220048 0.000000 21 C 4.711684 3.019422 2.496238 3.709493 1.398137 22 C 5.962644 4.395017 3.763842 2.447143 2.416661 23 C 6.306149 5.195539 4.258304 1.427813 2.792237 24 C 5.521382 4.933848 3.752537 2.448201 2.416610 25 C 4.140992 3.756441 2.478202 3.711444 1.397559 26 C 3.835267 6.192559 5.728593 10.280588 6.745022 27 C 4.832324 7.195248 6.543432 10.566936 7.381753 28 C 6.074867 8.472255 7.887049 11.912201 8.757767 29 C 6.521072 8.908568 8.512576 12.927068 9.528911 30 C 5.824399 8.126212 7.909463 12.702171 9.051467 31 C 4.494983 6.773412 6.558169 11.442455 7.717279 32 H 7.039824 8.459068 7.685556 10.041020 7.979464 33 H 5.485210 7.208788 7.030517 11.452458 8.019824 34 H 2.503648 4.249304 3.238410 7.107527 3.831383 35 H 2.116673 4.255868 4.324773 9.777413 5.690271 36 H 3.480403 1.076056 2.205488 6.594703 2.930949 37 H 4.819562 2.726483 2.720140 4.572628 2.154179 38 H 6.850003 5.056389 4.635803 2.664717 3.396908 39 H 6.159556 5.870829 4.619178 2.667142 3.396641 40 H 3.755857 4.023303 2.673798 4.583905 2.142620 41 H 4.855593 7.116031 6.287208 9.838413 6.944578 42 H 7.578586 9.968321 9.584858 13.950856 10.597861 43 H 6.467111 8.670236 8.595821 13.570303 9.808510 44 H 3.050657 4.666872 4.602597 9.546725 5.747200 45 H 2.621851 3.920361 3.444853 7.860520 4.307029 46 H 2.745752 4.790407 4.148555 8.479574 5.022517 47 H 2.700172 4.528965 4.396953 9.376840 5.560221 48 H 3.427233 5.715106 5.378404 10.156598 6.479553 21 22 23 24 25 21 C 0.000000 22 C 1.381194 0.000000 23 C 2.404696 1.398172 0.000000 24 C 2.780672 2.419160 1.396986 0.000000 25 C 2.407823 2.781465 2.405197 1.382456 0.000000 26 C 8.010458 9.054324 9.017913 7.917464 6.705553 27 C 8.711351 9.629395 9.397463 8.181041 7.086230 28 C 10.088232 11.011399 10.762526 9.527822 8.452527 29 C 10.816245 11.836516 11.716783 10.542333 9.389612 30 C 10.267564 11.381451 11.422409 10.346378 9.112510 31 C 8.909763 10.042619 10.138064 9.111302 7.850415 32 H 8.859802 9.423010 9.178444 8.326413 7.691773 33 H 8.965864 10.018752 10.224570 9.407322 8.281582 34 H 5.161872 6.039031 5.864701 4.735512 3.559298 35 H 6.795798 8.059341 8.379485 7.516661 6.144853 36 H 2.916144 4.237656 5.263262 5.278210 4.283548 37 H 1.081002 2.127647 3.379901 3.861484 3.391662 38 H 2.141451 1.080256 2.149756 3.396617 3.861687 39 H 3.860971 3.396955 2.148863 1.080315 2.142152 40 H 3.384470 3.861223 3.385782 2.138434 1.079797 41 H 8.297468 9.103395 8.738235 7.465166 6.468004 42 H 11.891443 12.903206 12.758010 11.564094 10.430507 43 H 10.972651 12.136865 12.263514 11.238021 9.974252 44 H 6.688018 7.863568 8.214861 7.471924 6.225724 45 H 5.276167 6.330562 6.569919 5.821081 4.656957 46 H 6.378098 7.351725 7.219076 6.058841 4.838081 47 H 6.761573 7.902695 8.040244 7.066848 5.765441 48 H 7.788489 8.875653 8.857935 7.737314 6.466803 26 27 28 29 30 26 C 0.000000 27 C 1.390843 0.000000 28 C 2.398656 1.382612 0.000000 29 C 2.816027 2.424465 1.382412 0.000000 30 C 2.437074 2.783414 2.377692 1.387731 0.000000 31 C 1.389658 2.373258 2.711950 2.385199 1.380110 32 H 5.183494 5.182826 5.782357 6.348294 6.342702 33 H 3.340239 4.224860 4.646637 4.370500 3.508223 34 H 3.183017 3.590407 4.972397 5.854282 5.615973 35 H 2.705438 3.936474 4.874057 4.942966 4.030483 36 H 7.235966 8.264004 9.534046 9.935014 9.104293 37 H 8.304190 9.142902 10.501418 11.113271 10.441466 38 H 10.027488 10.649634 12.032236 12.824581 12.320958 39 H 8.147545 8.229568 9.529048 10.638384 10.582120 40 H 5.892453 6.152763 7.500118 8.492500 8.311963 41 H 2.140567 1.078112 2.142557 3.396468 3.861432 42 H 3.895370 3.394929 2.139103 1.079619 2.158967 43 H 3.399962 3.862727 3.372343 2.159775 1.079916 44 H 2.887011 4.182730 5.160534 5.220508 4.249728 45 H 3.444928 4.433608 5.670266 6.125476 5.453000 46 H 3.359185 3.616832 4.722795 5.487917 5.324355 47 H 3.998258 4.617604 5.529447 5.916084 5.449252 48 H 2.664537 3.043435 3.801000 4.218032 3.951749 31 32 33 34 35 31 C 0.000000 32 H 5.784926 0.000000 33 H 2.897889 4.150035 0.000000 34 H 4.418031 5.319477 5.200114 0.000000 35 H 2.795799 7.020207 4.412447 3.510863 0.000000 36 H 7.755272 9.303808 8.052701 5.284455 5.196719 37 H 9.066073 9.275659 9.017906 5.699300 6.814721 38 H 10.967973 10.217514 10.811864 7.063294 8.930252 39 H 9.418696 8.366601 9.793613 5.001671 8.048075 40 H 7.106844 7.202886 7.770140 2.753685 5.593356 41 H 3.357589 5.080158 4.917398 3.149792 4.415068 42 H 3.376613 7.039591 5.143386 6.903033 5.941015 43 H 2.128566 7.028481 3.755591 6.533559 4.520535 44 H 2.960267 5.149505 2.562769 3.526832 2.457737 45 H 4.132077 4.662042 3.720873 2.376760 3.251339 46 H 4.351161 7.430381 6.361097 2.581164 3.053565 47 H 4.501220 8.586115 6.690167 3.872758 2.513861 48 H 3.199962 7.619246 5.749623 3.675965 2.478450 36 37 38 39 40 36 H 0.000000 37 H 2.283534 0.000000 38 H 4.694989 2.453449 0.000000 39 H 6.291107 4.941749 4.287088 0.000000 40 H 4.752819 4.282704 4.941461 2.469767 0.000000 41 H 8.189367 8.841173 10.147761 7.409355 5.483220 42 H 10.990033 12.191774 13.895913 11.621796 9.513977 43 H 9.595158 11.060926 13.042076 11.528014 9.219993 44 H 5.530432 6.675764 8.660037 8.024377 5.823737 45 H 4.820590 5.442203 7.169091 6.360997 4.323220 46 H 5.807045 6.822092 8.376488 6.278651 3.953177 47 H 5.430807 6.959990 8.834553 7.472882 5.096799 48 H 6.718920 8.081143 9.867301 7.989629 5.618382 41 42 43 44 45 41 H 0.000000 42 H 4.275929 0.000000 43 H 4.940800 2.519933 0.000000 44 H 4.640669 6.229935 4.702390 0.000000 45 H 4.474394 7.182396 6.118840 1.768791 0.000000 46 H 3.382027 6.440495 6.187213 4.648653 4.319714 47 H 4.731609 6.820513 6.074858 4.775411 4.899776 48 H 3.324450 5.108103 4.707137 4.427836 4.770884 46 47 48 46 H 0.000000 47 H 1.770494 0.000000 48 H 1.767593 1.767883 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393422 0.0703519 0.0656439 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.7055431333 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.6657205860 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65150.chk" B after Tr= -0.000022 -0.000015 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= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 3471 3391. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 2.97D-15 for 1305 831. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54787844 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 -0.000000263 0.000000508 -0.000000578 2 9 0.000001000 0.000001045 0.000000246 3 9 0.000001065 0.000000742 0.000000411 4 8 0.000000137 -0.000000032 0.000000110 5 7 0.000000608 0.000000142 0.000000720 6 7 0.000000801 -0.000000570 0.000000836 7 7 0.000001243 -0.000000209 0.000001239 8 7 -0.000000517 -0.000000027 -0.000000400 9 7 -0.000002096 -0.000002239 -0.000000520 10 6 0.000000986 -0.000000508 0.000001291 11 6 0.000001094 -0.000000006 0.000000987 12 6 0.000000434 -0.000000015 0.000000341 13 6 0.000000304 0.000000556 0.000000087 14 6 0.000000142 0.000000594 -0.000000305 15 6 -0.000000030 0.000000869 -0.000000506 16 6 -0.000000212 0.000000350 -0.000000461 17 6 -0.000000639 0.000000041 -0.000000617 18 6 -0.000000751 -0.000000262 -0.000000460 19 6 -0.000001844 -0.000002066 -0.000000503 20 6 -0.000001031 -0.000000661 -0.000000515 21 6 -0.000001229 -0.000000888 -0.000000649 22 6 -0.000001522 -0.000001304 -0.000000570 23 6 -0.000001622 -0.000001433 -0.000000505 24 6 -0.000001396 -0.000001249 -0.000000561 25 6 -0.000001108 -0.000000885 -0.000000425 26 6 0.000000719 0.000000602 0.000000197 27 6 0.000000694 0.000000545 0.000000308 28 6 0.000000885 0.000000885 0.000000456 29 6 0.000001351 0.000001171 0.000000435 30 6 0.000001289 0.000001232 0.000000453 31 6 0.000000950 0.000001001 0.000000290 32 1 0.000001005 -0.000000814 0.000001412 33 1 0.000001349 0.000000433 0.000000931 34 1 -0.000000134 -0.000000131 -0.000000061 35 1 0.000000294 0.000000893 -0.000000262 36 1 -0.000000832 -0.000000054 -0.000000739 37 1 -0.000001194 -0.000000751 -0.000000611 38 1 -0.000001678 -0.000001513 -0.000000614 39 1 -0.000001405 -0.000001417 -0.000000406 40 1 -0.000000916 -0.000000664 -0.000000439 41 1 0.000000463 0.000000314 0.000000241 42 1 0.000001542 0.000001384 0.000000564 43 1 0.000001513 0.000001520 0.000000467 44 1 0.000000628 0.000000361 0.000000317 45 1 0.000000238 -0.000000132 0.000000284 46 1 -0.000000269 0.000000571 -0.000000589 47 1 -0.000000245 0.000001027 -0.000000834 48 1 0.000000199 0.000001046 -0.000000495 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002239 RMS 0.000000860 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 0.000000032 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= -1.32D-11 DEPred=-1.68D-11 R= 7.87D-01 Trust test= 7.87D-01 RLast= 1.26D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00173 0.00196 0.00310 0.00371 0.00691 Eigenvalues --- 0.00860 0.01142 0.01376 0.01700 0.01776 Eigenvalues --- 0.01839 0.01878 0.01945 0.02113 0.02127 Eigenvalues --- 0.02183 0.02194 0.02222 0.02231 0.02237 Eigenvalues --- 0.02247 0.02257 0.02267 0.02281 0.02296 Eigenvalues --- 0.02310 0.02319 0.02320 0.02335 0.02404 Eigenvalues --- 0.02503 0.02589 0.02658 0.03770 0.04565 Eigenvalues --- 0.04861 0.05001 0.05392 0.05463 0.05590 Eigenvalues --- 0.05706 0.06019 0.06601 0.06758 0.07133 Eigenvalues --- 0.07617 0.08081 0.08322 0.09526 0.12798 Eigenvalues --- 0.15292 0.15551 0.15887 0.15922 0.15996 Eigenvalues --- 0.16001 0.16001 0.16003 0.16006 0.16021 Eigenvalues --- 0.16031 0.16130 0.16233 0.16700 0.17182 Eigenvalues --- 0.19021 0.19625 0.20968 0.22059 0.22245 Eigenvalues --- 0.22712 0.23006 0.23139 0.23777 0.24111 Eigenvalues --- 0.24488 0.24647 0.24897 0.25001 0.25008 Eigenvalues --- 0.25607 0.25786 0.26023 0.26425 0.27438 Eigenvalues --- 0.29720 0.29863 0.30634 0.30965 0.32535 Eigenvalues --- 0.33769 0.34294 0.34803 0.34988 0.35047 Eigenvalues --- 0.35136 0.35329 0.35526 0.35894 0.35955 Eigenvalues --- 0.35992 0.36022 0.36034 0.36084 0.36179 Eigenvalues --- 0.36504 0.36575 0.36637 0.37341 0.38356 Eigenvalues --- 0.39233 0.41306 0.41933 0.42929 0.43212 Eigenvalues --- 0.43499 0.44250 0.46140 0.46472 0.47200 Eigenvalues --- 0.47266 0.47540 0.48007 0.48353 0.48635 Eigenvalues --- 0.48856 0.50051 0.51082 0.52332 0.52822 Eigenvalues --- 0.53079 0.53695 0.54955 0.56202 0.60955 Eigenvalues --- 0.64658 0.68365 1.29424 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 237 236 235 234 233 232 231 230 229 228 RFO step: Lambda=-2.24552937D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72891030D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004489 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27545 0.00000 0.00000 0.00000 0.00000 3.27545 R2 3.23734 0.00000 0.00000 0.00000 0.00000 3.23734 R3 2.56532 -0.00000 0.00000 -0.00000 -0.00000 2.56532 R4 2.53478 0.00000 0.00000 0.00000 0.00000 2.53478 R5 2.65006 0.00000 0.00000 0.00000 0.00000 2.65006 R6 1.83392 -0.00000 0.00000 -0.00000 -0.00000 1.83392 R7 2.54774 0.00000 0.00000 0.00000 0.00000 2.54775 R8 2.54093 -0.00000 0.00000 -0.00000 -0.00000 2.54093 R9 2.72097 0.00000 0.00000 0.00000 0.00000 2.72097 R10 2.49165 -0.00000 0.00000 -0.00000 -0.00000 2.49165 R11 2.56303 0.00000 0.00000 -0.00000 -0.00000 2.56303 R12 2.48691 -0.00000 0.00000 0.00000 0.00000 2.48691 R13 2.45779 -0.00000 0.00000 0.00000 0.00000 2.45779 R14 2.60049 0.00000 0.00000 -0.00000 -0.00000 2.60049 R15 2.18994 -0.00000 0.00000 -0.00000 -0.00000 2.18994 R16 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R17 2.03596 -0.00000 0.00000 -0.00000 -0.00000 2.03596 R18 2.92436 -0.00000 0.00000 -0.00000 -0.00000 2.92436 R19 2.05397 -0.00000 0.00000 0.00000 0.00000 2.05397 R20 2.05527 -0.00000 0.00000 0.00000 0.00000 2.05527 R21 2.95011 0.00000 0.00000 0.00000 0.00000 2.95011 R22 2.86655 -0.00000 0.00000 -0.00000 -0.00000 2.86655 R23 2.88940 -0.00000 0.00000 -0.00000 -0.00000 2.88940 R24 2.83308 0.00000 0.00000 -0.00000 -0.00000 2.83308 R25 2.06002 0.00000 0.00000 -0.00000 -0.00000 2.06002 R26 2.05621 -0.00000 0.00000 -0.00000 -0.00000 2.05621 R27 2.05719 0.00000 0.00000 0.00000 0.00000 2.05719 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58350 -0.00000 0.00000 -0.00000 -0.00000 2.58350 R30 2.03345 0.00000 0.00000 0.00000 0.00000 2.03345 R31 2.77062 -0.00000 0.00000 -0.00000 -0.00000 2.77062 R32 2.69818 0.00000 0.00000 0.00000 0.00000 2.69818 R33 2.64210 -0.00000 0.00000 -0.00000 -0.00000 2.64210 R34 2.64100 -0.00000 0.00000 -0.00000 -0.00000 2.64100 R35 2.61008 0.00000 0.00000 0.00000 0.00000 2.61008 R36 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 R37 2.64216 0.00000 0.00000 -0.00000 -0.00000 2.64216 R38 2.04139 0.00000 0.00000 -0.00000 -0.00000 2.04139 R39 2.63992 0.00000 0.00000 0.00000 0.00000 2.63992 R40 2.61246 -0.00000 0.00000 -0.00000 -0.00000 2.61246 R41 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R42 2.04052 0.00000 0.00000 0.00000 0.00000 2.04052 R43 2.62831 -0.00000 0.00000 -0.00000 -0.00000 2.62831 R44 2.62607 -0.00000 0.00000 0.00000 0.00000 2.62607 R45 2.61276 0.00000 0.00000 0.00000 0.00000 2.61276 R46 2.03734 -0.00000 0.00000 -0.00000 -0.00000 2.03734 R47 2.61238 -0.00000 0.00000 -0.00000 -0.00000 2.61238 R48 2.62243 0.00000 0.00000 0.00000 0.00000 2.62243 R49 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60803 -0.00000 0.00000 -0.00000 -0.00000 2.60803 R51 2.04075 0.00000 0.00000 0.00000 0.00000 2.04075 A1 1.56128 0.00000 0.00000 0.00000 0.00000 1.56128 A2 1.86094 -0.00000 0.00000 0.00000 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-0.00000 -0.01415 D103 -0.00351 0.00000 0.00000 -0.00000 -0.00000 -0.00351 D104 3.13152 -0.00000 0.00000 -0.00000 -0.00000 3.13152 D105 0.03077 -0.00000 0.00000 0.00000 0.00000 0.03077 D106 -3.13430 -0.00000 0.00000 -0.00000 -0.00000 -3.13430 D107 -3.11498 0.00000 0.00000 0.00000 0.00000 -3.11498 D108 0.00313 -0.00000 0.00000 0.00000 0.00000 0.00313 D109 -3.14026 -0.00000 0.00000 -0.00000 -0.00000 -3.14026 D110 -0.00066 -0.00000 0.00000 0.00000 0.00000 -0.00066 D111 0.00795 0.00000 0.00000 0.00000 0.00000 0.00795 D112 -3.13564 0.00000 0.00000 0.00000 0.00000 -3.13564 D113 -3.13826 0.00000 0.00000 0.00000 0.00000 -3.13826 D114 -0.00363 0.00000 0.00000 0.00000 0.00000 -0.00363 D115 0.00534 -0.00000 0.00000 -0.00000 -0.00000 0.00533 D116 3.13996 -0.00000 0.00000 -0.00000 -0.00000 3.13996 D117 -0.00564 0.00000 0.00000 0.00000 0.00000 -0.00564 D118 3.13151 0.00000 0.00000 -0.00000 -0.00000 3.13151 D119 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D120 -0.00302 0.00000 0.00000 -0.00000 -0.00000 -0.00302 D121 3.11986 -0.00000 0.00000 -0.00000 -0.00000 3.11986 D122 0.00151 -0.00000 0.00000 -0.00000 -0.00000 0.00151 D123 -0.01739 -0.00000 0.00000 -0.00000 -0.00000 -0.01739 D124 -3.13574 0.00000 0.00000 0.00000 0.00000 -3.13574 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000283 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-1.768714D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901140 8.086298 6.690736 2 9 0 -1.728376 11.014370 3.034123 3 9 0 2.309248 9.219960 -0.088449 4 8 0 1.183031 8.321568 4.465794 5 7 0 1.082089 11.276542 4.991515 6 7 0 2.353287 11.065683 5.388076 7 7 0 2.189088 12.999853 4.228913 8 7 0 -0.473188 7.322530 6.508625 9 7 0 3.562746 4.012969 12.045122 10 6 0 2.973027 12.125809 4.907904 11 6 0 1.006446 12.426903 4.299482 12 6 0 0.044179 10.308589 5.234527 13 6 0 0.064051 9.132852 4.228538 14 6 0 -1.251562 8.307411 4.386440 15 6 0 -1.243517 7.077571 3.477986 16 6 0 -1.419504 7.883118 5.814507 17 6 0 -2.169779 7.365913 8.062217 18 6 0 -0.873564 7.026033 7.791394 19 6 0 2.812852 4.525953 11.325762 20 6 0 0.072008 6.389150 8.713279 21 6 0 -0.186703 6.321797 10.085620 22 6 0 0.705746 5.710526 10.944443 23 6 0 1.886734 5.156810 10.440904 24 6 0 2.159030 5.224949 9.072407 25 6 0 1.257255 5.835882 8.221085 26 6 0 0.181203 9.636757 2.802573 27 6 0 1.215638 9.197581 1.983115 28 6 0 1.303592 9.659268 0.682836 29 6 0 0.394445 10.553040 0.148338 30 6 0 -0.638785 11.002659 0.958322 31 6 0 -0.723228 10.538851 2.255417 32 1 0 4.028600 12.277145 5.059669 33 1 0 0.081360 12.794392 3.887263 34 1 0 1.035054 7.887703 5.321173 35 1 0 -2.084292 8.956760 4.115786 36 1 0 -2.728234 7.215797 8.969681 37 1 0 -1.085672 6.764936 10.490650 38 1 0 0.501092 5.664499 12.004137 39 1 0 3.072552 4.797573 8.685228 40 1 0 1.460681 5.884105 7.161720 41 1 0 1.945500 8.504581 2.369608 42 1 0 0.500686 10.889590 -0.871967 43 1 0 -1.373833 11.707980 0.599929 44 1 0 -0.910532 10.826668 5.195701 45 1 0 0.187948 9.910935 6.236566 46 1 0 -0.383963 6.452755 3.711926 47 1 0 -2.151496 6.493584 3.618070 48 1 0 -1.181160 7.376817 2.433267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829058 0.000000 3 F 8.625003 5.410432 0.000000 4 O 4.656841 4.216297 4.776673 0.000000 5 N 5.378766 3.434942 5.616181 3.003073 0.000000 6 N 6.179212 4.712080 5.779357 3.122543 1.348209 7 N 7.490929 4.551504 5.739481 4.791097 2.185591 8 N 2.551755 5.222772 7.406995 2.813236 4.511621 9 N 9.329698 12.578303 13.263015 9.037327 10.424324 10 C 7.348604 5.181655 5.817913 4.227506 2.074583 11 C 6.310957 3.328007 5.588892 4.112495 1.344604 12 C 3.966614 2.912362 5.886401 2.415820 1.439876 13 C 3.993752 2.859988 4.866710 1.402351 2.492778 14 C 2.842496 3.063289 5.791092 2.435926 3.824628 15 C 3.753266 3.991302 5.470962 2.900246 5.032948 16 C 1.733293 4.198890 7.108842 2.963857 4.295417 17 C 1.713126 6.227985 9.483276 5.008879 5.941117 18 C 2.539030 6.266511 8.776989 4.119175 5.452589 19 C 8.173691 11.466194 12.351985 8.007632 9.417467 20 C 3.976254 7.542337 9.512578 4.796846 6.225624 21 C 4.691147 8.609332 10.869259 6.120269 7.218673 22 C 6.062008 9.829999 11.688116 7.001302 8.158402 23 C 6.750510 10.111401 11.294024 6.798001 8.233736 24 C 6.282117 9.224435 9.995197 5.635823 7.378026 25 C 4.969768 7.914248 9.033661 4.504038 6.329423 26 C 5.198324 2.365994 3.613904 2.345141 2.879576 27 C 6.351733 3.615600 2.342618 2.632900 3.659288 28 C 7.499925 4.069113 1.341349 4.014318 4.607532 29 C 7.729726 3.612056 2.345132 4.923592 4.944964 30 C 6.817916 2.344418 3.600646 4.775942 4.393525 31 C 5.516373 1.357507 4.053282 3.665506 3.359998 32 H 8.261045 6.232192 6.229420 4.908823 3.112520 33 H 6.238663 2.677960 5.791920 4.642686 2.127133 34 H 4.172381 4.758486 5.715110 0.970468 3.405160 35 H 2.838189 2.351686 6.086711 3.346845 4.021723 36 H 2.445661 7.117564 10.556638 6.066771 6.843538 37 H 4.413759 8.606425 11.378487 6.623368 7.436011 38 H 6.758145 10.679551 12.733474 8.021949 9.000526 39 H 7.104836 9.676387 9.854823 5.813128 7.718970 40 H 4.908865 7.316199 8.025768 3.645042 5.825076 41 H 6.506691 4.498666 2.585754 2.238046 3.911987 42 H 8.753591 4.499093 2.583111 5.962552 5.904929 43 H 7.248943 2.555797 4.497688 5.740231 5.050120 44 H 3.702334 2.318733 6.393022 3.345339 2.052953 45 H 3.616357 3.891723 6.706950 2.579130 2.052930 46 H 4.228232 4.803665 5.417902 2.552694 5.201498 47 H 3.541184 4.577940 6.408560 3.896053 5.934569 48 H 4.646260 3.727233 4.683928 3.257778 5.184089 6 7 8 9 10 6 N 0.000000 7 N 2.260892 0.000000 8 N 4.822426 6.672091 0.000000 9 N 9.773425 11.989335 7.608860 0.000000 10 C 1.318526 1.356297 6.124557 10.821545 0.000000 11 C 2.202711 1.316014 5.755368 11.718528 2.080451 12 C 2.434902 3.585358 3.287483 9.919645 3.462243 13 C 3.212626 4.412422 2.960523 9.977628 4.228649 14 C 4.648255 5.820816 2.465670 10.013751 5.718325 15 C 5.700042 6.886224 3.136588 10.290178 6.731168 16 C 4.954242 6.458871 1.300605 8.866872 6.173872 17 C 6.426310 8.089204 2.300859 7.743876 7.684710 18 C 5.701515 7.599844 1.376120 6.844969 7.008459 19 C 8.845077 11.070742 6.467125 1.158867 9.948486 20 C 6.175044 8.263955 2.455389 5.378909 7.470344 21 C 7.143033 9.194663 3.725376 4.819617 8.395188 22 C 7.890837 10.021624 4.864661 3.500806 9.095946 23 C 7.788679 10.009673 5.071724 2.586678 8.964433 24 C 6.908415 9.160211 4.231004 3.503762 8.101083 25 C 6.047979 8.253983 2.852556 4.823023 7.313292 26 C 3.666688 4.168508 4.417997 11.335190 4.292095 27 C 4.046951 4.521999 5.181525 11.559979 4.496369 28 C 5.021867 4.951592 6.523581 12.887437 5.169337 29 C 5.617359 5.085147 7.186253 13.940736 5.637035 30 C 5.345950 4.762605 6.661579 13.763203 5.468625 31 C 4.422222 4.293343 5.338260 12.521782 4.818342 32 H 2.093362 2.143891 6.849363 10.830982 1.077111 33 H 3.225295 2.145101 6.092646 12.481350 3.138543 34 H 3.441187 5.353401 2.001064 8.161757 4.678469 35 H 5.075271 5.883975 3.315425 10.918080 6.020531 36 H 7.312412 8.950432 3.339673 7.700187 8.550475 37 H 7.507271 9.423778 4.067256 5.621164 8.739511 38 H 8.739318 10.821777 5.822280 3.478930 9.910374 39 H 7.118831 9.376388 4.866752 3.484937 8.245067 40 H 5.548992 7.730835 2.497088 5.636261 6.806303 41 H 3.979533 4.870710 4.937485 10.789144 4.540050 42 H 6.530795 5.772598 8.255029 14.950429 6.406842 43 H 6.101665 5.247177 7.413233 14.648394 6.134201 44 H 3.278208 3.907052 3.767496 10.646656 4.105195 45 H 2.596549 4.192450 2.685323 8.939496 3.798378 46 H 5.619708 7.053535 2.930186 9.537883 6.699500 47 H 6.658084 7.845083 3.443716 10.479562 7.723107 48 H 5.901774 6.797164 4.136751 11.234227 6.777465 11 12 13 14 15 11 C 0.000000 12 C 2.507492 0.000000 13 C 3.426939 1.547503 0.000000 14 C 4.698550 2.530397 1.561129 0.000000 15 C 5.861104 3.896546 2.548969 1.529006 0.000000 16 C 5.369033 2.891653 2.505608 1.499202 2.477743 17 C 7.061175 4.642929 4.775895 3.903957 4.685752 18 C 6.700543 4.260868 4.244026 3.657666 4.329551 19 C 10.726450 8.843505 8.896630 8.886680 9.195242 20 C 7.537190 5.240658 5.257459 4.914580 5.441766 21 C 8.495605 6.283384 6.501563 6.128396 6.734157 22 C 9.452812 7.360911 7.564885 7.319991 7.836863 23 C 9.557521 7.552629 7.597669 7.512105 7.872104 24 C 8.716502 6.711581 6.566865 6.564449 6.804930 25 C 7.673555 5.513275 5.313586 5.206450 5.503876 26 C 3.272106 2.526763 1.516911 2.515673 3.005901 27 C 3.979678 3.630198 2.524335 3.557450 3.574427 28 C 4.563795 4.767140 3.792832 4.698192 4.578841 29 C 4.595422 5.104092 4.332911 5.070867 5.084128 30 C 3.987305 4.385670 3.832032 4.403618 4.703268 31 C 3.276387 3.084968 2.547517 3.130450 3.707538 32 H 3.119893 4.447628 5.127865 6.640191 7.571823 33 H 1.077384 2.827669 3.677450 4.707319 5.882588 34 H 4.652849 2.617256 1.920181 2.505692 3.040648 35 H 4.650623 2.758516 2.158495 1.090114 2.155236 36 H 7.931848 5.585966 5.826697 4.937436 5.690536 37 H 8.646698 6.439012 6.792860 6.298264 7.021404 38 H 10.263878 8.222163 8.525282 8.251430 8.816784 39 H 9.039371 7.172843 6.907084 7.035375 7.137381 40 H 7.155903 5.029574 4.594398 4.575025 4.723023 41 H 4.471112 3.882941 2.718491 3.785194 3.665336 42 H 5.418765 6.151035 5.412202 6.114644 6.041178 43 H 4.457496 5.044655 4.676066 5.090823 5.453520 44 H 2.653067 1.086915 2.180419 2.667932 4.137288 45 H 3.279074 1.087603 2.157068 2.840149 4.205569 46 H 6.161891 4.167622 2.765959 2.155793 1.088097 47 H 6.755827 4.689156 3.499580 2.165697 1.088619 48 H 5.811346 4.236012 2.803071 2.164681 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.425410 0.000000 18 C 2.222774 1.367128 0.000000 19 C 7.717339 6.598691 5.686108 0.000000 20 C 3.586004 2.530525 1.466151 4.220047 0.000000 21 C 4.711679 3.019425 2.496237 3.709493 1.398137 22 C 5.962641 4.395018 3.763841 2.447144 2.416661 23 C 6.306148 5.195536 4.258302 1.427813 2.792236 24 C 5.521384 4.933843 3.752535 2.448201 2.416609 25 C 4.140994 3.756435 2.478202 3.711443 1.397559 26 C 3.835266 6.192552 5.728590 10.280596 6.745022 27 C 4.832324 7.195244 6.543431 10.566942 7.381754 28 C 6.074867 8.472251 7.887048 11.912207 8.757767 29 C 6.521071 8.908563 8.512574 12.927075 9.528911 30 C 5.824397 8.126204 7.909459 12.702179 9.051467 31 C 4.494980 6.773401 6.558165 11.442463 7.717279 32 H 7.039822 8.459042 7.685551 10.041062 7.979471 33 H 5.485205 7.208762 7.030510 11.452484 8.019827 34 H 2.503648 4.249299 3.238408 7.107533 3.831384 35 H 2.116673 4.255869 4.324773 9.777414 5.690272 36 H 3.480404 1.076056 2.205487 6.594696 2.930946 37 H 4.819553 2.726491 2.720137 4.572630 2.154179 38 H 6.849998 5.056392 4.635802 2.664717 3.396907 39 H 6.159561 5.870822 4.619177 2.667141 3.396641 40 H 3.755862 4.023294 2.673796 4.583906 2.142620 41 H 4.855595 7.116030 6.287208 9.838419 6.944579 42 H 7.578585 9.968316 9.584856 13.950864 10.597861 43 H 6.467108 8.670225 8.595816 13.570311 9.808509 44 H 3.050649 4.666845 4.602588 9.546740 5.747199 45 H 2.621847 3.920334 3.444845 7.860539 4.307031 46 H 2.745747 4.790409 4.148543 8.479545 5.022498 47 H 2.700177 4.528988 4.396959 9.376825 5.560219 48 H 3.427234 5.715116 5.378400 10.156575 6.479542 21 22 23 24 25 21 C 0.000000 22 C 1.381194 0.000000 23 C 2.404696 1.398172 0.000000 24 C 2.780673 2.419161 1.396987 0.000000 25 C 2.407824 2.781466 2.405197 1.382456 0.000000 26 C 8.010436 9.054308 9.017918 7.917491 6.705581 27 C 8.711331 9.629380 9.397468 8.181067 7.086257 28 C 10.088213 11.011384 10.762531 9.527847 8.452552 29 C 10.816224 11.836500 11.716788 10.542358 9.389636 30 C 10.267541 11.381435 11.422414 10.346404 9.112535 31 C 8.909740 10.042602 10.138069 9.111329 7.850442 32 H 8.859747 9.422972 9.178476 8.326513 7.691864 33 H 8.965822 10.018723 10.224589 9.407385 8.281643 34 H 5.161851 6.039016 5.864706 4.735540 3.559331 35 H 6.795792 8.059337 8.379486 7.516667 6.144860 36 H 2.916151 4.237658 5.263255 5.278198 4.283536 37 H 1.081002 2.127648 3.379902 3.861484 3.391662 38 H 2.141451 1.080256 2.149756 3.396617 3.861688 39 H 3.860971 3.396955 2.148863 1.080315 2.142152 40 H 3.384470 3.861224 3.385783 2.138434 1.079798 41 H 8.297450 9.103380 8.738240 7.465192 6.468031 42 H 11.891423 12.903190 12.758015 11.564118 10.430531 43 H 10.972628 12.136848 12.263519 11.238046 9.974276 44 H 6.687981 7.863543 8.214873 7.471968 6.225769 45 H 5.276125 6.330534 6.569934 5.821136 4.657016 46 H 6.378090 7.351712 7.219049 6.058801 4.838042 47 H 6.761592 7.902706 8.040232 7.066814 5.765406 48 H 7.788485 8.875644 8.857914 7.737285 6.466776 26 27 28 29 30 26 C 0.000000 27 C 1.390842 0.000000 28 C 2.398655 1.382612 0.000000 29 C 2.816027 2.424465 1.382412 0.000000 30 C 2.437074 2.783414 2.377692 1.387731 0.000000 31 C 1.389658 2.373258 2.711950 2.385199 1.380110 32 H 5.183492 5.182823 5.782354 6.348291 6.342700 33 H 3.340236 4.224857 4.646634 4.370497 3.508220 34 H 3.183017 3.590407 4.972396 5.854282 5.615973 35 H 2.705437 3.936473 4.874055 4.942963 4.030480 36 H 7.235958 8.264000 9.534042 9.935009 9.104284 37 H 8.304147 9.142864 10.501379 11.113231 10.441422 38 H 10.027460 10.649608 12.032209 12.824554 12.320930 39 H 8.147590 8.229613 9.529091 10.638428 10.582164 40 H 5.892506 6.152815 7.500165 8.492546 8.312010 41 H 2.140567 1.078112 2.142557 3.396468 3.861432 42 H 3.895370 3.394929 2.139103 1.079619 2.158967 43 H 3.399962 3.862728 3.372343 2.159775 1.079916 44 H 2.887012 4.182730 5.160534 5.220508 4.249729 45 H 3.444928 4.433607 5.670266 6.125476 5.453000 46 H 3.359197 3.616848 4.722813 5.487934 5.324369 47 H 3.998257 4.617605 5.529447 5.916083 5.449249 48 H 2.664535 3.043429 3.800998 4.218036 3.951755 31 32 33 34 35 31 C 0.000000 32 H 5.784925 0.000000 33 H 2.897886 4.150035 0.000000 34 H 4.418031 5.319483 5.200118 0.000000 35 H 2.795796 7.020207 4.412446 3.510863 0.000000 36 H 7.755261 9.303775 8.052670 5.284449 5.196721 37 H 9.066028 9.275547 9.017817 5.699261 6.814707 38 H 10.967944 10.217437 10.811808 7.063269 8.930245 39 H 9.418741 8.366761 9.793713 5.001717 8.048085 40 H 7.106893 7.203040 7.770242 2.753757 5.593367 41 H 3.357589 5.080155 4.917395 3.149791 4.415068 42 H 3.376613 7.039588 5.143382 6.903033 5.941012 43 H 2.128565 7.028479 3.755588 6.533559 4.520532 44 H 2.960269 5.149506 2.562771 3.526834 2.457740 45 H 4.132077 4.662042 3.720874 2.376763 3.251343 46 H 4.351173 7.430386 6.361103 2.581155 3.053565 47 H 4.501218 8.586115 6.690164 3.872755 2.513857 48 H 3.199968 7.619239 5.749624 3.675950 2.478454 36 37 38 39 40 36 H 0.000000 37 H 2.283558 0.000000 38 H 4.694997 2.453451 0.000000 39 H 6.291092 4.941749 4.287088 0.000000 40 H 4.752803 4.282704 4.941462 2.469768 0.000000 41 H 8.189366 8.841137 10.147736 7.409400 5.483273 42 H 10.990028 12.191734 13.895886 11.621839 9.514021 43 H 9.595147 11.060881 13.042046 11.528058 9.220037 44 H 5.530403 6.675689 8.659993 8.024446 5.823814 45 H 4.820561 5.442119 7.169042 6.361082 4.323323 46 H 5.807049 6.822093 8.376481 6.278602 3.953119 47 H 5.430834 6.960027 8.834576 7.472832 5.096738 48 H 6.718933 8.081147 9.867297 7.989591 5.618343 41 42 43 44 45 41 H 0.000000 42 H 4.275929 0.000000 43 H 4.940800 2.519933 0.000000 44 H 4.640669 6.229935 4.702391 0.000000 45 H 4.474392 7.182396 6.118840 1.768791 0.000000 46 H 3.382042 6.440512 6.187226 4.648653 4.319711 47 H 4.731611 6.820511 6.074855 4.775409 4.899777 48 H 3.324441 5.108107 4.707146 4.427838 4.770880 46 47 48 46 H 0.000000 47 H 1.770494 0.000000 48 H 1.767592 1.767883 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393428 0.0703517 0.0656439 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.7057159883 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.6658934341 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65150.chk" B after Tr= 0.000022 0.000015 -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= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2322 102. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2021 79. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54787844 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 -0.000000308 0.000000519 -0.000000563 2 9 0.000000962 0.000001066 0.000000253 3 9 0.000000947 0.000000784 0.000000504 4 8 0.000000072 0.000000063 0.000000062 5 7 0.000000896 -0.000000376 0.000000775 6 7 0.000000441 -0.000000358 0.000000900 7 7 0.000001426 -0.000000160 0.000001356 8 7 -0.000000386 -0.000000019 -0.000000475 9 7 -0.000002163 -0.000002292 -0.000000579 10 6 0.000000943 -0.000000517 0.000001099 11 6 0.000001211 0.000000185 0.000001005 12 6 0.000000545 0.000000281 0.000000363 13 6 0.000000361 0.000000111 0.000000112 14 6 0.000000060 0.000000683 -0.000000274 15 6 -0.000000092 0.000000816 -0.000000610 16 6 -0.000000178 0.000000338 -0.000000357 17 6 -0.000000827 0.000000044 -0.000000625 18 6 -0.000000707 -0.000000169 -0.000000620 19 6 -0.000001806 -0.000001869 -0.000000461 20 6 -0.000001003 -0.000000694 -0.000000463 21 6 -0.000001279 -0.000000938 -0.000000480 22 6 -0.000001587 -0.000001329 -0.000000571 23 6 -0.000001549 -0.000001579 -0.000000528 24 6 -0.000001284 -0.000001286 -0.000000414 25 6 -0.000001051 -0.000000798 -0.000000555 26 6 0.000000627 0.000000675 0.000000271 27 6 0.000000696 0.000000575 0.000000263 28 6 0.000001142 0.000000781 0.000000322 29 6 0.000001247 0.000001200 0.000000495 30 6 0.000001288 0.000001281 0.000000375 31 6 0.000001002 0.000000983 0.000000295 32 1 0.000000950 -0.000000836 0.000001390 33 1 0.000001194 0.000000420 0.000000896 34 1 -0.000000139 -0.000000149 -0.000000023 35 1 0.000000330 0.000000904 -0.000000272 36 1 -0.000000865 -0.000000013 -0.000000788 37 1 -0.000001184 -0.000000824 -0.000000615 38 1 -0.000001708 -0.000001530 -0.000000611 39 1 -0.000001382 -0.000001393 -0.000000446 40 1 -0.000000895 -0.000000650 -0.000000425 41 1 0.000000468 0.000000277 0.000000242 42 1 0.000001541 0.000001387 0.000000550 43 1 0.000001531 0.000001514 0.000000455 44 1 0.000000576 0.000000379 0.000000343 45 1 0.000000212 -0.000000153 0.000000307 46 1 -0.000000223 0.000000568 -0.000000561 47 1 -0.000000200 0.000001034 -0.000000831 48 1 0.000000148 0.000001066 -0.000000484 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002292 RMS 0.000000861 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000194 RMS 0.000000045 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= 4.09D-11 DEPred=-1.77D-11 R=-2.31D+00 Trust test=-2.31D+00 RLast= 1.30D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00173 0.00196 0.00310 0.00371 0.00691 Eigenvalues --- 0.00860 0.01142 0.01376 0.01700 0.01776 Eigenvalues --- 0.01839 0.01878 0.01945 0.02113 0.02127 Eigenvalues --- 0.02183 0.02194 0.02222 0.02231 0.02237 Eigenvalues --- 0.02247 0.02257 0.02267 0.02281 0.02296 Eigenvalues --- 0.02310 0.02319 0.02320 0.02335 0.02404 Eigenvalues --- 0.02503 0.02589 0.02658 0.03770 0.04565 Eigenvalues --- 0.04861 0.05001 0.05392 0.05463 0.05590 Eigenvalues --- 0.05706 0.06019 0.06601 0.06758 0.07133 Eigenvalues --- 0.07617 0.08081 0.08322 0.09526 0.12798 Eigenvalues --- 0.15292 0.15551 0.15887 0.15922 0.15996 Eigenvalues --- 0.16001 0.16001 0.16003 0.16006 0.16021 Eigenvalues --- 0.16031 0.16130 0.16233 0.16700 0.17182 Eigenvalues --- 0.19021 0.19625 0.20968 0.22059 0.22245 Eigenvalues --- 0.22712 0.23006 0.23139 0.23777 0.24111 Eigenvalues --- 0.24488 0.24647 0.24897 0.25001 0.25008 Eigenvalues --- 0.25607 0.25786 0.26023 0.26425 0.27438 Eigenvalues --- 0.29720 0.29863 0.30634 0.30965 0.32535 Eigenvalues --- 0.33769 0.34294 0.34803 0.34988 0.35047 Eigenvalues --- 0.35136 0.35329 0.35526 0.35894 0.35955 Eigenvalues --- 0.35992 0.36022 0.36034 0.36084 0.36179 Eigenvalues --- 0.36504 0.36575 0.36637 0.37341 0.38356 Eigenvalues --- 0.39233 0.41306 0.41933 0.42929 0.43212 Eigenvalues --- 0.43499 0.44250 0.46140 0.46472 0.47200 Eigenvalues --- 0.47266 0.47540 0.48007 0.48353 0.48635 Eigenvalues --- 0.48856 0.50051 0.51082 0.52332 0.52822 Eigenvalues --- 0.53079 0.53695 0.54955 0.56202 0.60955 Eigenvalues --- 0.64658 0.68365 1.29424 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 238 237 236 235 234 233 232 231 230 229 RFO step: Lambda=-4.64932714D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.40834 0.59166 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002673 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27545 0.00000 -0.00000 0.00000 -0.00000 3.27545 R2 3.23734 -0.00000 -0.00000 -0.00000 -0.00000 3.23734 R3 2.56532 0.00000 0.00000 -0.00000 0.00000 2.56532 R4 2.53478 -0.00000 -0.00000 0.00000 -0.00000 2.53478 R5 2.65006 -0.00000 -0.00000 0.00000 -0.00000 2.65006 R6 1.83392 0.00000 0.00000 -0.00000 0.00000 1.83392 R7 2.54775 -0.00000 -0.00000 0.00000 -0.00000 2.54774 R8 2.54093 0.00000 0.00000 -0.00000 0.00000 2.54093 R9 2.72097 -0.00000 -0.00000 0.00000 -0.00000 2.72097 R10 2.49165 0.00000 0.00000 -0.00000 0.00000 2.49165 R11 2.56303 -0.00000 0.00000 -0.00000 -0.00000 2.56303 R12 2.48691 0.00000 -0.00000 0.00000 -0.00000 2.48691 R13 2.45779 0.00000 -0.00000 -0.00000 -0.00000 2.45779 R14 2.60049 0.00000 0.00000 0.00000 0.00000 2.60049 R15 2.18994 -0.00000 0.00000 -0.00000 0.00000 2.18994 R16 2.03545 -0.00000 -0.00000 -0.00000 -0.00000 2.03545 R17 2.03596 0.00000 0.00000 0.00000 0.00000 2.03596 R18 2.92436 0.00000 0.00000 -0.00000 0.00000 2.92436 R19 2.05397 0.00000 -0.00000 0.00000 0.00000 2.05397 R20 2.05527 0.00000 -0.00000 0.00000 -0.00000 2.05527 R21 2.95011 -0.00000 -0.00000 0.00000 -0.00000 2.95011 R22 2.86655 0.00000 0.00000 -0.00000 0.00000 2.86655 R23 2.88940 0.00000 0.00000 -0.00000 0.00000 2.88940 R24 2.83308 -0.00000 0.00000 -0.00000 0.00000 2.83308 R25 2.06002 -0.00000 0.00000 -0.00000 0.00000 2.06002 R26 2.05621 0.00000 0.00000 -0.00000 0.00000 2.05621 R27 2.05719 -0.00000 -0.00000 0.00000 -0.00000 2.05719 R28 2.05700 -0.00000 -0.00000 0.00000 -0.00000 2.05700 R29 2.58350 0.00000 0.00000 0.00000 0.00000 2.58350 R30 2.03345 -0.00000 -0.00000 -0.00000 -0.00000 2.03345 R31 2.77062 0.00000 0.00000 0.00000 0.00000 2.77062 R32 2.69818 -0.00000 -0.00000 0.00000 -0.00000 2.69818 R33 2.64210 0.00000 0.00000 0.00000 0.00000 2.64210 R34 2.64100 0.00000 0.00000 0.00000 0.00000 2.64100 R35 2.61008 0.00000 -0.00000 0.00000 -0.00000 2.61008 R36 2.04280 -0.00000 -0.00000 -0.00000 -0.00000 2.04280 R37 2.64216 0.00000 0.00000 0.00000 0.00000 2.64216 R38 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R39 2.63992 0.00000 -0.00000 0.00000 -0.00000 2.63992 R40 2.61246 0.00000 0.00000 0.00000 0.00000 2.61246 R41 2.04150 0.00000 -0.00000 0.00000 0.00000 2.04150 R42 2.04052 0.00000 -0.00000 0.00000 -0.00000 2.04052 R43 2.62831 0.00000 0.00000 0.00000 0.00000 2.62831 R44 2.62607 0.00000 -0.00000 0.00000 -0.00000 2.62607 R45 2.61276 0.00000 -0.00000 0.00000 -0.00000 2.61276 R46 2.03734 0.00000 0.00000 0.00000 0.00000 2.03734 R47 2.61238 0.00000 0.00000 0.00000 0.00000 2.61238 R48 2.62243 -0.00000 -0.00000 0.00000 -0.00000 2.62243 R49 2.04018 0.00000 0.00000 -0.00000 0.00000 2.04018 R50 2.60803 0.00000 0.00000 -0.00000 0.00000 2.60803 R51 2.04075 -0.00000 -0.00000 -0.00000 -0.00000 2.04075 A1 1.56128 0.00000 -0.00000 0.00000 -0.00000 1.56128 A2 1.86094 -0.00000 -0.00000 0.00000 -0.00000 1.86094 A3 1.91584 -0.00000 0.00000 -0.00000 -0.00000 1.91584 A4 2.12337 0.00000 0.00000 -0.00000 0.00000 2.12337 A5 2.24138 0.00000 -0.00000 0.00000 0.00000 2.24138 A6 1.78269 0.00000 0.00000 0.00000 0.00000 1.78269 A7 1.78443 -0.00000 -0.00000 -0.00000 -0.00000 1.78443 A8 1.95915 -0.00000 0.00000 0.00000 0.00000 1.95915 A9 2.01394 0.00000 -0.00000 0.00000 0.00000 2.01394 A10 2.12032 -0.00000 0.00000 0.00000 0.00000 2.12032 A11 2.14890 -0.00000 -0.00000 -0.00000 -0.00000 2.14890 A12 1.92785 0.00000 -0.00000 0.00000 0.00000 1.92785 A13 2.13772 -0.00000 -0.00000 0.00000 -0.00000 2.13772 A14 2.21756 0.00000 0.00000 -0.00000 0.00000 2.21756 A15 1.97336 -0.00000 -0.00000 -0.00000 -0.00000 1.97336 A16 1.88252 0.00000 0.00000 0.00000 0.00000 1.88252 A17 1.88178 0.00000 0.00000 -0.00000 0.00000 1.88178 A18 1.92858 0.00000 0.00000 0.00000 0.00000 1.92858 A19 1.89594 0.00000 0.00000 -0.00000 0.00000 1.89594 A20 1.90001 -0.00000 -0.00000 0.00000 -0.00000 1.90001 A21 1.91750 -0.00000 0.00000 -0.00000 0.00000 1.91750 A22 1.92777 -0.00000 0.00000 -0.00000 0.00000 1.92777 A23 1.86460 0.00000 -0.00000 -0.00000 -0.00000 1.86460 A24 1.90196 0.00000 0.00000 0.00000 0.00000 1.90196 A25 1.93875 -0.00000 -0.00000 0.00000 -0.00000 1.93874 A26 1.91326 -0.00000 -0.00000 -0.00000 -0.00000 1.91326 A27 1.93988 -0.00000 0.00000 -0.00000 0.00000 1.93988 A28 1.91813 0.00000 0.00000 0.00000 0.00000 1.91813 A29 1.87935 0.00000 -0.00000 0.00000 -0.00000 1.87935 A30 1.91655 -0.00000 -0.00000 -0.00000 -0.00000 1.91655 A31 1.91307 -0.00000 -0.00000 0.00000 -0.00000 1.91307 A32 1.89601 -0.00000 -0.00000 0.00000 -0.00000 1.89601 A33 1.91589 -0.00000 -0.00000 0.00000 -0.00000 1.91589 A34 1.92905 0.00000 0.00000 -0.00000 0.00000 1.92905 A35 1.92775 -0.00000 -0.00000 0.00000 -0.00000 1.92775 A36 1.89987 0.00000 0.00000 -0.00000 0.00000 1.89987 A37 1.89542 0.00000 0.00000 -0.00000 0.00000 1.89542 A38 1.89522 -0.00000 -0.00000 -0.00000 -0.00000 1.89522 A39 1.98525 0.00000 -0.00000 -0.00000 -0.00000 1.98525 A40 2.14614 -0.00000 -0.00000 0.00000 -0.00000 2.14614 A41 2.15178 -0.00000 0.00000 -0.00000 0.00000 2.15178 A42 1.92914 -0.00000 0.00000 -0.00000 0.00000 1.92914 A43 2.10859 -0.00000 -0.00000 0.00000 -0.00000 2.10859 A44 2.24521 0.00000 0.00000 0.00000 0.00000 2.24521 A45 1.98991 -0.00000 -0.00000 0.00000 -0.00000 1.98991 A46 2.08527 -0.00000 -0.00000 -0.00000 -0.00000 2.08527 A47 2.20796 0.00000 0.00000 -0.00000 0.00000 2.20796 A48 2.11620 0.00000 0.00000 0.00000 0.00000 2.11620 A49 2.09149 -0.00000 0.00000 -0.00000 0.00000 2.09149 A50 2.07549 -0.00000 -0.00000 0.00000 -0.00000 2.07549 A51 2.10840 0.00000 0.00000 0.00000 0.00000 2.10841 A52 2.09659 0.00000 0.00000 0.00000 0.00000 2.09659 A53 2.07806 -0.00000 -0.00000 -0.00000 -0.00000 2.07806 A54 2.09106 0.00000 0.00000 0.00000 0.00000 2.09106 A55 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0.00000 -0.00000 0.00000 0.00534 D116 3.13996 0.00000 0.00000 -0.00000 0.00000 3.13996 D117 -0.00564 -0.00000 -0.00000 0.00000 -0.00000 -0.00564 D118 3.13151 -0.00000 0.00000 -0.00000 0.00000 3.13151 D119 -3.14016 -0.00000 -0.00000 0.00000 -0.00000 -3.14016 D120 -0.00302 -0.00000 0.00000 -0.00000 0.00000 -0.00302 D121 3.11986 0.00000 0.00000 0.00000 0.00000 3.11986 D122 0.00151 0.00000 0.00000 -0.00000 0.00000 0.00151 D123 -0.01739 0.00000 0.00000 0.00000 0.00000 -0.01739 D124 -3.13574 -0.00000 -0.00000 0.00000 -0.00000 -3.13574 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=-2.417240D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901149 8.086285 6.690734 2 9 0 -1.728370 11.014380 3.034128 3 9 0 2.309236 9.219945 -0.088455 4 8 0 1.183025 8.321561 4.465791 5 7 0 1.082101 11.276535 4.991513 6 7 0 2.353299 11.065668 5.388072 7 7 0 2.189109 12.999840 4.228910 8 7 0 -0.473191 7.322537 6.508628 9 7 0 3.562757 4.012992 12.045126 10 6 0 2.973045 12.125791 4.907899 11 6 0 1.006464 12.426897 4.299481 12 6 0 0.044186 10.308588 5.234527 13 6 0 0.064050 9.132851 4.228537 14 6 0 -1.251567 8.307417 4.386443 15 6 0 -1.243533 7.077579 3.477986 16 6 0 -1.419508 7.883121 5.814510 17 6 0 -2.169788 7.365900 8.062214 18 6 0 -0.873568 7.026030 7.791394 19 6 0 2.812861 4.525972 11.325765 20 6 0 0.072006 6.389152 8.713280 21 6 0 -0.186727 6.321757 10.085615 22 6 0 0.705726 5.710491 10.944439 23 6 0 1.886739 5.156823 10.440906 24 6 0 2.159056 5.225002 9.072415 25 6 0 1.257277 5.835929 8.221094 26 6 0 0.181201 9.636755 2.802573 27 6 0 1.215631 9.197574 1.983111 28 6 0 1.303584 9.659260 0.682833 29 6 0 0.394441 10.553037 0.148337 30 6 0 -0.638784 11.002663 0.958324 31 6 0 -0.723226 10.538855 2.255419 32 1 0 4.028619 12.277120 5.059662 33 1 0 0.081379 12.794391 3.887265 34 1 0 1.035049 7.887699 5.321172 35 1 0 -2.084294 8.956772 4.115793 36 1 0 -2.728245 7.215778 8.969675 37 1 0 -1.085716 6.764857 10.490642 38 1 0 0.501055 5.664432 12.004128 39 1 0 3.072596 4.797662 8.685241 40 1 0 1.460720 5.884182 7.161733 41 1 0 1.945490 8.504568 2.369603 42 1 0 0.500682 10.889587 -0.871969 43 1 0 -1.373829 11.707988 0.599933 44 1 0 -0.910521 10.826673 5.195703 45 1 0 0.187955 9.910934 6.236566 46 1 0 -0.383979 6.452760 3.711918 47 1 0 -2.151513 6.493594 3.618076 48 1 0 -1.181184 7.376828 2.433268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829070 0.000000 3 F 8.625004 5.410432 0.000000 4 O 4.656845 4.216297 4.776672 0.000000 5 N 5.378785 3.434943 5.616181 3.003072 0.000000 6 N 6.179229 4.712081 5.779358 3.122542 1.348209 7 N 7.490949 4.551505 5.739484 4.791097 2.185591 8 N 2.551755 5.222771 7.406994 2.813234 4.511615 9 N 9.329700 12.578297 13.263011 9.037323 10.424306 10 C 7.348623 5.181656 5.817915 4.227505 2.074583 11 C 6.310977 3.328008 5.588894 4.112495 1.344604 12 C 3.966632 2.912362 5.886402 2.415820 1.439876 13 C 3.993759 2.859989 4.866710 1.402351 2.492778 14 C 2.842495 3.063290 5.791091 2.435926 3.824628 15 C 3.753256 3.991300 5.470959 2.900247 5.032948 16 C 1.733293 4.198893 7.108841 2.963857 4.295420 17 C 1.713126 6.227994 9.483276 5.008882 5.941133 18 C 2.539030 6.266515 8.776988 4.119176 5.452593 19 C 8.173693 11.466188 12.351982 8.007628 9.417451 20 C 3.976255 7.542338 9.512577 4.796846 6.225621 21 C 4.691147 8.609347 10.869269 6.120282 7.218700 22 C 6.062009 9.830009 11.688124 7.001312 8.158421 23 C 6.750512 10.111398 11.294021 6.797998 8.233724 24 C 6.282119 9.224419 9.995182 5.635805 7.377984 25 C 4.969770 7.914232 9.033647 4.504018 6.329382 26 C 5.198330 2.365994 3.613904 2.345141 2.879576 27 C 6.351736 3.615600 2.342618 2.632899 3.659288 28 C 7.499927 4.069113 1.341349 4.014318 4.607533 29 C 7.729730 3.612056 2.345132 4.923592 4.944964 30 C 6.817923 2.344418 3.600646 4.775942 4.393525 31 C 5.516381 1.357507 4.053282 3.665506 3.359998 32 H 8.261063 6.232193 6.229423 4.908822 3.112520 33 H 6.238683 2.677961 5.791922 4.642686 2.127133 34 H 4.172385 4.758486 5.715110 0.970468 3.405157 35 H 2.838189 2.351688 6.086712 3.346844 4.021722 36 H 2.445659 7.117573 10.556638 6.066775 6.843556 37 H 4.413759 8.606454 11.378508 6.623393 7.436067 38 H 6.758144 10.679569 12.733489 8.021966 9.000560 39 H 7.104839 9.676360 9.854798 5.813098 7.718905 40 H 4.908869 7.316170 8.025741 3.645001 5.825004 41 H 6.506692 4.498666 2.585754 2.238046 3.911988 42 H 8.753595 4.499093 2.583111 5.962552 5.904929 43 H 7.248951 2.555797 4.497688 5.740231 5.050121 44 H 3.702356 2.318732 6.393022 3.345339 2.052953 45 H 3.616375 3.891722 6.706950 2.579131 2.052930 46 H 4.228226 4.803661 5.417892 2.552693 5.201495 47 H 3.541165 4.577942 6.408560 3.896053 5.934569 48 H 4.646249 3.727229 4.683930 3.257784 5.184091 6 7 8 9 10 6 N 0.000000 7 N 2.260892 0.000000 8 N 4.822419 6.672085 0.000000 9 N 9.773403 11.989310 7.608861 0.000000 10 C 1.318526 1.356297 6.124551 10.821519 0.000000 11 C 2.202711 1.316014 5.755363 11.718508 2.080451 12 C 2.434902 3.585358 3.287479 9.919634 3.462243 13 C 3.212626 4.412423 2.960520 9.977623 4.228649 14 C 4.648255 5.820816 2.465671 10.013752 5.718325 15 C 5.700042 6.886225 3.136595 10.290190 6.731168 16 C 4.954243 6.458874 1.300605 8.866873 6.173873 17 C 6.426324 8.089220 2.300858 7.743878 7.684725 18 C 5.701518 7.599848 1.376120 6.844970 7.008462 19 C 8.845057 11.070721 6.467126 1.158867 9.948463 20 C 6.175040 8.263952 2.455389 5.378910 7.470340 21 C 7.143062 9.194693 3.725380 4.819617 8.395219 22 C 7.890858 10.021644 4.864663 3.500806 9.095967 23 C 7.788663 10.009657 5.071725 2.586678 8.964415 24 C 6.908365 9.160161 4.231002 3.503762 8.101028 25 C 6.047930 8.253936 2.852553 4.823024 7.313240 26 C 3.666689 4.168509 4.417996 11.335185 4.292096 27 C 4.046952 4.522002 5.181523 11.559975 4.496370 28 C 5.021868 4.951595 6.523580 12.887432 5.169339 29 C 5.617360 5.085150 7.186252 13.940731 5.637037 30 C 5.345951 4.762607 6.661579 13.763198 5.468626 31 C 4.422222 4.293345 5.338259 12.521777 4.818343 32 H 2.093362 2.143891 6.849356 10.830952 1.077111 33 H 3.225294 2.145101 6.092642 12.481332 3.138543 34 H 3.441183 5.353398 2.001062 8.161754 4.678466 35 H 5.075270 5.883976 3.315425 10.918080 6.020531 36 H 7.312429 8.950452 3.339673 7.700191 8.550494 37 H 7.507331 9.423841 4.067262 5.621163 8.739575 38 H 8.739357 10.821818 5.822283 3.478930 9.910417 39 H 7.118751 9.376308 4.866748 3.484937 8.244980 40 H 5.548907 7.730756 2.497082 5.636261 6.806216 41 H 3.979535 4.870712 4.937484 10.789141 4.540052 42 H 6.530796 5.772601 8.255028 14.950424 6.406844 43 H 6.101666 5.247179 7.413232 14.648388 6.134203 44 H 3.278208 3.907051 3.767493 10.646646 4.105195 45 H 2.596549 4.192450 2.685318 8.939484 3.798378 46 H 5.619706 7.053532 2.930198 9.537900 6.699497 47 H 6.658084 7.845085 3.443720 10.479572 7.723107 48 H 5.901778 6.797167 4.136758 11.234242 6.777468 11 12 13 14 15 11 C 0.000000 12 C 2.507492 0.000000 13 C 3.426939 1.547503 0.000000 14 C 4.698551 2.530397 1.561129 0.000000 15 C 5.861104 3.896547 2.548969 1.529006 0.000000 16 C 5.369036 2.891656 2.505609 1.499202 2.477743 17 C 7.061191 4.642942 4.775900 3.903956 4.685747 18 C 6.700547 4.260872 4.244028 3.657667 4.329552 19 C 10.726433 8.843495 8.896626 8.886681 9.195253 20 C 7.537188 5.240657 5.257458 4.914581 5.441772 21 C 8.495633 6.283407 6.501576 6.128401 6.734157 22 C 9.452831 7.360926 7.564894 7.319995 7.836866 23 C 9.557508 7.552621 7.597666 7.512106 7.872113 24 C 8.716459 6.711551 6.566848 6.564447 6.804946 25 C 7.673514 5.513244 5.313567 5.206448 5.503891 26 C 3.272107 2.526763 1.516911 2.515673 3.005900 27 C 3.979679 3.630198 2.524335 3.557449 3.574425 28 C 4.563797 4.767140 3.792832 4.698192 4.578839 29 C 4.595424 5.104092 4.332911 5.070867 5.084125 30 C 3.987307 4.385669 3.832032 4.403618 4.703265 31 C 3.276388 3.084967 2.547517 3.130451 3.707536 32 H 3.119893 4.447628 5.127865 6.640191 7.571823 33 H 1.077384 2.827669 3.677451 4.707320 5.882588 34 H 4.652847 2.617254 1.920180 2.505693 3.040652 35 H 4.650623 2.758514 2.158494 1.090114 2.155236 36 H 7.931867 5.585981 5.826703 4.937436 5.690529 37 H 8.646756 6.439057 6.792887 6.298273 7.021399 38 H 10.263915 8.222191 8.525298 8.251435 8.816784 39 H 9.039304 7.172797 6.907056 7.035371 7.137402 40 H 7.155833 5.029519 4.594363 4.575019 4.723047 41 H 4.471114 3.882941 2.718491 3.785193 3.665335 42 H 5.418767 6.151035 5.412202 6.114644 6.041174 43 H 4.457497 5.044655 4.676066 5.090824 5.453517 44 H 2.653066 1.086915 2.180419 2.667933 4.137288 45 H 3.279073 1.087603 2.157068 2.840149 4.205570 46 H 6.161888 4.167622 2.765956 2.155793 1.088097 47 H 6.755828 4.689157 3.499580 2.165697 1.088619 48 H 5.811347 4.236013 2.803073 2.164681 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.425409 0.000000 18 C 2.222775 1.367128 0.000000 19 C 7.717340 6.598693 5.686109 0.000000 20 C 3.586004 2.530526 1.466151 4.220048 0.000000 21 C 4.711682 3.019424 2.496237 3.709493 1.398137 22 C 5.962643 4.395018 3.763842 2.447144 2.416661 23 C 6.306149 5.195538 4.258303 1.427813 2.792236 24 C 5.521382 4.933846 3.752536 2.448201 2.416609 25 C 4.140993 3.756438 2.478202 3.711444 1.397559 26 C 3.835266 6.192557 5.728592 10.280591 6.745022 27 C 4.832324 7.195246 6.543432 10.566939 7.381753 28 C 6.074867 8.472253 7.887049 11.912203 8.757767 29 C 6.521071 8.908566 8.512576 12.927071 9.528911 30 C 5.824398 8.126209 7.909461 12.702174 9.051467 31 C 4.494981 6.773407 6.558167 11.442458 7.717279 32 H 7.039823 8.459057 7.685554 10.041036 7.979466 33 H 5.485208 7.208777 7.030515 11.452469 8.019826 34 H 2.503648 4.249302 3.238409 7.107529 3.831383 35 H 2.116673 4.255869 4.324773 9.777414 5.690271 36 H 3.480403 1.076056 2.205487 6.594700 2.930948 37 H 4.819558 2.726486 2.720139 4.572629 2.154179 38 H 6.850001 5.056390 4.635802 2.664717 3.396908 39 H 6.159558 5.870826 4.619178 2.667142 3.396641 40 H 3.755859 4.023299 2.673797 4.583905 2.142620 41 H 4.855593 7.116031 6.287208 9.838415 6.944579 42 H 7.578585 9.968319 9.584857 13.950859 10.597861 43 H 6.467110 8.670232 8.595819 13.570306 9.808510 44 H 3.050654 4.666861 4.602593 9.546731 5.747200 45 H 2.621849 3.920350 3.444850 7.860528 4.307030 46 H 2.745750 4.790408 4.148549 8.479562 5.022508 47 H 2.700174 4.528975 4.396956 9.376834 5.560220 48 H 3.427233 5.715111 5.378402 10.156589 6.479548 21 22 23 24 25 21 C 0.000000 22 C 1.381194 0.000000 23 C 2.404696 1.398172 0.000000 24 C 2.780672 2.419161 1.396987 0.000000 25 C 2.407824 2.781466 2.405197 1.382456 0.000000 26 C 8.010449 9.054317 9.017915 7.917475 6.705564 27 C 8.711343 9.629389 9.397465 8.181052 7.086241 28 C 10.088224 11.011393 10.762528 9.527832 8.452537 29 C 10.816236 11.836509 11.716785 10.542343 9.389622 30 C 10.267555 11.381445 11.422411 10.346388 9.112520 31 C 8.909754 10.042612 10.138066 9.111313 7.850426 32 H 8.859779 9.422994 9.178456 8.326453 7.691809 33 H 8.965847 10.018740 10.224578 9.407347 8.281607 34 H 5.161863 6.039025 5.864703 4.735523 3.559311 35 H 6.795796 8.059340 8.379485 7.516664 6.144856 36 H 2.916147 4.237657 5.263259 5.278206 4.283543 37 H 1.081002 2.127647 3.379902 3.861484 3.391662 38 H 2.141451 1.080256 2.149756 3.396617 3.861688 39 H 3.860971 3.396955 2.148863 1.080315 2.142152 40 H 3.384470 3.861224 3.385782 2.138434 1.079798 41 H 8.297461 9.103389 8.738237 7.465177 6.468015 42 H 11.891435 12.903199 12.758012 11.564104 10.430517 43 H 10.972641 12.136858 12.263516 11.238031 9.974261 44 H 6.688003 7.863558 8.214866 7.471942 6.225742 45 H 5.276150 6.330551 6.569925 5.821103 4.656981 46 H 6.378094 7.351719 7.219065 6.058824 4.838065 47 H 6.761581 7.902700 8.040240 7.066834 5.765427 48 H 7.788488 8.875649 8.857926 7.737302 6.466792 26 27 28 29 30 26 C 0.000000 27 C 1.390842 0.000000 28 C 2.398655 1.382612 0.000000 29 C 2.816027 2.424465 1.382412 0.000000 30 C 2.437074 2.783414 2.377692 1.387731 0.000000 31 C 1.389658 2.373258 2.711950 2.385199 1.380110 32 H 5.183493 5.182825 5.782356 6.348293 6.342702 33 H 3.340237 4.224858 4.646635 4.370498 3.508222 34 H 3.183017 3.590407 4.972396 5.854282 5.615973 35 H 2.705438 3.936473 4.874056 4.942964 4.030482 36 H 7.235963 8.264003 9.534044 9.935012 9.104290 37 H 8.304173 9.142887 10.501402 11.113255 10.441448 38 H 10.027476 10.649623 12.032225 12.824570 12.320947 39 H 8.147563 8.229586 9.529065 10.638401 10.582137 40 H 5.892474 6.152784 7.500137 8.492519 8.311982 41 H 2.140567 1.078112 2.142557 3.396468 3.861432 42 H 3.895370 3.394929 2.139103 1.079619 2.158967 43 H 3.399962 3.862728 3.372343 2.159775 1.079916 44 H 2.887011 4.182730 5.160534 5.220508 4.249729 45 H 3.444928 4.433607 5.670266 6.125476 5.453000 46 H 3.359191 3.616839 4.722803 5.487924 5.324361 47 H 3.998257 4.617604 5.529447 5.916083 5.449250 48 H 2.664536 3.043432 3.800999 4.218034 3.951751 31 32 33 34 35 31 C 0.000000 32 H 5.784926 0.000000 33 H 2.897888 4.150035 0.000000 34 H 4.418031 5.319479 5.200115 0.000000 35 H 2.795798 7.020207 4.412447 3.510863 0.000000 36 H 7.755267 9.303794 8.052689 5.284453 5.196720 37 H 9.066055 9.275613 9.017870 5.699284 6.814715 38 H 10.967962 10.217483 10.811841 7.063284 8.930250 39 H 9.418714 8.366665 9.793653 5.001689 8.048079 40 H 7.106864 7.202948 7.770181 2.753714 5.593360 41 H 3.357589 5.080157 4.917396 3.149792 4.415068 42 H 3.376613 7.039590 5.143384 6.903033 5.941014 43 H 2.128565 7.028481 3.755590 6.533559 4.520534 44 H 2.960268 5.149506 2.562770 3.526833 2.457738 45 H 4.132077 4.662042 3.720873 2.376761 3.251341 46 H 4.351166 7.430383 6.361099 2.581160 3.053565 47 H 4.501219 8.586115 6.690165 3.872757 2.513859 48 H 3.199965 7.619243 5.749623 3.675958 2.478452 36 37 38 39 40 36 H 0.000000 37 H 2.283544 0.000000 38 H 4.694993 2.453450 0.000000 39 H 6.291101 4.941749 4.287088 0.000000 40 H 4.752813 4.282704 4.941461 2.469767 0.000000 41 H 8.189367 8.841158 10.147751 7.409373 5.483241 42 H 10.990031 12.191758 13.895902 11.621813 9.513995 43 H 9.595154 11.060908 13.042064 11.528032 9.220011 44 H 5.530420 6.675734 8.660019 8.024405 5.823768 45 H 4.820578 5.442169 7.169071 6.361031 4.323262 46 H 5.807046 6.822092 8.376485 6.278631 3.953153 47 H 5.430818 6.960005 8.834563 7.472862 5.096775 48 H 6.718925 8.081145 9.867299 7.989613 5.618365 41 42 43 44 45 41 H 0.000000 42 H 4.275929 0.000000 43 H 4.940800 2.519933 0.000000 44 H 4.640669 6.229935 4.702390 0.000000 45 H 4.474393 7.182396 6.118840 1.768791 0.000000 46 H 3.382033 6.440502 6.187218 4.648653 4.319713 47 H 4.731610 6.820512 6.074857 4.775410 4.899777 48 H 3.324446 5.108105 4.707141 4.427837 4.770882 46 47 48 46 H 0.000000 47 H 1.770494 0.000000 48 H 1.767593 1.767883 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393424 0.0703519 0.0656439 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.7056117435 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.6657891934 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65150.chk" B after Tr= -0.000013 -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= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2384 613. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 2.64D-15 for 1305 831. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54787844 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 -0.000000275 0.000000527 -0.000000610 2 9 0.000000986 0.000001055 0.000000248 3 9 0.000001022 0.000000758 0.000000445 4 8 0.000000099 0.000000013 0.000000069 5 7 0.000000691 0.000000018 0.000000666 6 7 0.000000729 -0.000000531 0.000000931 7 7 0.000001162 -0.000000202 0.000001269 8 7 -0.000000435 -0.000000069 -0.000000332 9 7 -0.000002067 -0.000002313 -0.000000488 10 6 0.000001003 -0.000000544 0.000001225 11 6 0.000001154 0.000000137 0.000000963 12 6 0.000000436 0.000000074 0.000000357 13 6 0.000000342 0.000000387 0.000000093 14 6 0.000000119 0.000000628 -0.000000278 15 6 -0.000000062 0.000000830 -0.000000574 16 6 -0.000000299 0.000000402 -0.000000467 17 6 -0.000000592 0.000000018 -0.000000663 18 6 -0.000000737 -0.000000256 -0.000000419 19 6 -0.000001931 -0.000001895 -0.000000580 20 6 -0.000001028 -0.000000648 -0.000000579 21 6 -0.000001223 -0.000000909 -0.000000608 22 6 -0.000001501 -0.000001330 -0.000000569 23 6 -0.000001592 -0.000001498 -0.000000549 24 6 -0.000001385 -0.000001262 -0.000000478 25 6 -0.000001088 -0.000000866 -0.000000406 26 6 0.000000683 0.000000637 0.000000205 27 6 0.000000677 0.000000575 0.000000290 28 6 0.000000974 0.000000850 0.000000423 29 6 0.000001309 0.000001176 0.000000469 30 6 0.000001293 0.000001249 0.000000422 31 6 0.000000997 0.000000969 0.000000294 32 1 0.000001003 -0.000000823 0.000001408 33 1 0.000001344 0.000000394 0.000000950 34 1 -0.000000136 -0.000000148 -0.000000025 35 1 0.000000314 0.000000896 -0.000000264 36 1 -0.000000853 -0.000000034 -0.000000757 37 1 -0.000001196 -0.000000768 -0.000000603 38 1 -0.000001688 -0.000001506 -0.000000624 39 1 -0.000001424 -0.000001408 -0.000000419 40 1 -0.000000911 -0.000000672 -0.000000429 41 1 0.000000461 0.000000302 0.000000237 42 1 0.000001540 0.000001385 0.000000560 43 1 0.000001520 0.000001516 0.000000459 44 1 0.000000628 0.000000363 0.000000332 45 1 0.000000231 -0.000000133 0.000000295 46 1 -0.000000247 0.000000570 -0.000000575 47 1 -0.000000223 0.000001032 -0.000000832 48 1 0.000000175 0.000001055 -0.000000481 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002313 RMS 0.000000859 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000095 RMS 0.000000022 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= -3.23D-11 DEPred=-2.42D-11 R= 1.34D+00 Trust test= 1.34D+00 RLast= 7.72D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00173 0.00196 0.00310 0.00371 0.00691 Eigenvalues --- 0.00860 0.01142 0.01376 0.01700 0.01776 Eigenvalues --- 0.01839 0.01878 0.01945 0.02113 0.02127 Eigenvalues --- 0.02183 0.02194 0.02222 0.02231 0.02237 Eigenvalues --- 0.02247 0.02257 0.02267 0.02281 0.02296 Eigenvalues --- 0.02310 0.02319 0.02320 0.02335 0.02404 Eigenvalues --- 0.02503 0.02589 0.02658 0.03770 0.04565 Eigenvalues --- 0.04861 0.05001 0.05392 0.05463 0.05590 Eigenvalues --- 0.05706 0.06019 0.06601 0.06758 0.07133 Eigenvalues --- 0.07617 0.08081 0.08322 0.09526 0.12798 Eigenvalues --- 0.15292 0.15551 0.15887 0.15922 0.15996 Eigenvalues --- 0.16001 0.16001 0.16003 0.16006 0.16021 Eigenvalues --- 0.16031 0.16130 0.16233 0.16700 0.17182 Eigenvalues --- 0.19021 0.19625 0.20968 0.22059 0.22245 Eigenvalues --- 0.22712 0.23006 0.23139 0.23777 0.24111 Eigenvalues --- 0.24488 0.24647 0.24897 0.25001 0.25008 Eigenvalues --- 0.25607 0.25786 0.26023 0.26425 0.27438 Eigenvalues --- 0.29720 0.29863 0.30634 0.30965 0.32535 Eigenvalues --- 0.33769 0.34294 0.34803 0.34988 0.35047 Eigenvalues --- 0.35136 0.35329 0.35526 0.35894 0.35955 Eigenvalues --- 0.35992 0.36022 0.36034 0.36084 0.36179 Eigenvalues --- 0.36504 0.36575 0.36637 0.37341 0.38356 Eigenvalues --- 0.39233 0.41306 0.41933 0.42929 0.43212 Eigenvalues --- 0.43499 0.44250 0.46140 0.46472 0.47200 Eigenvalues --- 0.47266 0.47540 0.48007 0.48353 0.48635 Eigenvalues --- 0.48856 0.50051 0.51082 0.52332 0.52822 Eigenvalues --- 0.53079 0.53695 0.54955 0.56202 0.60955 Eigenvalues --- 0.64658 0.68365 1.29424 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 239 238 237 236 235 234 233 232 231 230 RFO step: Lambda=-8.56063498D-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= 1.72891031D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002687 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27545 -0.00000 0.00000 -0.00000 -0.00000 3.27545 R2 3.23734 0.00000 0.00000 0.00000 0.00000 3.23734 R3 2.56532 -0.00000 0.00000 -0.00000 -0.00000 2.56532 R4 2.53478 0.00000 0.00000 0.00000 0.00000 2.53478 R5 2.65006 0.00000 0.00000 0.00000 0.00000 2.65006 R6 1.83392 0.00000 0.00000 0.00000 0.00000 1.83392 R7 2.54774 0.00000 0.00000 0.00000 0.00000 2.54775 R8 2.54093 -0.00000 0.00000 -0.00000 -0.00000 2.54093 R9 2.72097 0.00000 0.00000 0.00000 0.00000 2.72097 R10 2.49165 0.00000 0.00000 -0.00000 -0.00000 2.49165 R11 2.56303 0.00000 0.00000 0.00000 0.00000 2.56303 R12 2.48691 -0.00000 0.00000 -0.00000 -0.00000 2.48691 R13 2.45779 0.00000 0.00000 0.00000 0.00000 2.45779 R14 2.60049 -0.00000 0.00000 -0.00000 -0.00000 2.60049 R15 2.18994 0.00000 0.00000 0.00000 0.00000 2.18994 R16 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R17 2.03596 -0.00000 0.00000 -0.00000 -0.00000 2.03596 R18 2.92436 -0.00000 0.00000 -0.00000 -0.00000 2.92436 R19 2.05397 -0.00000 0.00000 -0.00000 -0.00000 2.05397 R20 2.05527 0.00000 0.00000 0.00000 0.00000 2.05527 R21 2.95011 0.00000 0.00000 0.00000 0.00000 2.95011 R22 2.86655 -0.00000 0.00000 -0.00000 -0.00000 2.86655 R23 2.88940 0.00000 0.00000 -0.00000 -0.00000 2.88940 R24 2.83308 -0.00000 0.00000 -0.00000 -0.00000 2.83308 R25 2.06002 -0.00000 0.00000 -0.00000 -0.00000 2.06002 R26 2.05621 0.00000 0.00000 -0.00000 -0.00000 2.05621 R27 2.05719 -0.00000 0.00000 -0.00000 -0.00000 2.05719 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58350 -0.00000 0.00000 -0.00000 -0.00000 2.58350 R30 2.03345 -0.00000 0.00000 0.00000 0.00000 2.03345 R31 2.77062 -0.00000 0.00000 -0.00000 -0.00000 2.77062 R32 2.69818 -0.00000 0.00000 0.00000 0.00000 2.69818 R33 2.64210 -0.00000 0.00000 -0.00000 -0.00000 2.64210 R34 2.64100 -0.00000 0.00000 -0.00000 -0.00000 2.64100 R35 2.61008 -0.00000 0.00000 0.00000 0.00000 2.61008 R36 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 R37 2.64216 -0.00000 0.00000 -0.00000 -0.00000 2.64216 R38 2.04139 -0.00000 0.00000 -0.00000 -0.00000 2.04139 R39 2.63992 -0.00000 0.00000 0.00000 0.00000 2.63992 R40 2.61246 -0.00000 0.00000 -0.00000 -0.00000 2.61246 R41 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R42 2.04052 0.00000 0.00000 0.00000 0.00000 2.04052 R43 2.62831 -0.00000 0.00000 -0.00000 -0.00000 2.62831 R44 2.62607 -0.00000 0.00000 0.00000 0.00000 2.62607 R45 2.61276 -0.00000 0.00000 0.00000 0.00000 2.61276 R46 2.03734 -0.00000 0.00000 -0.00000 -0.00000 2.03734 R47 2.61238 -0.00000 0.00000 -0.00000 -0.00000 2.61238 R48 2.62243 -0.00000 0.00000 0.00000 0.00000 2.62243 R49 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60803 -0.00000 0.00000 -0.00000 -0.00000 2.60803 R51 2.04075 0.00000 0.00000 0.00000 0.00000 2.04075 A1 1.56128 0.00000 0.00000 0.00000 0.00000 1.56128 A2 1.86094 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000170 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-6.215440D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901140 8.086298 6.690736 2 9 0 -1.728376 11.014370 3.034123 3 9 0 2.309248 9.219960 -0.088449 4 8 0 1.183031 8.321567 4.465794 5 7 0 1.082088 11.276542 4.991514 6 7 0 2.353287 11.065684 5.388075 7 7 0 2.189086 12.999854 4.228912 8 7 0 -0.473188 7.322530 6.508625 9 7 0 3.562745 4.012968 12.045122 10 6 0 2.973027 12.125810 4.907903 11 6 0 1.006444 12.426904 4.299483 12 6 0 0.044179 10.308589 5.234527 13 6 0 0.064052 9.132852 4.228538 14 6 0 -1.251561 8.307411 4.386440 15 6 0 -1.243517 7.077571 3.477986 16 6 0 -1.419504 7.883118 5.814507 17 6 0 -2.169779 7.365913 8.062217 18 6 0 -0.873564 7.026033 7.791394 19 6 0 2.812852 4.525952 11.325762 20 6 0 0.072008 6.389150 8.713279 21 6 0 -0.186703 6.321797 10.085620 22 6 0 0.705746 5.710525 10.944443 23 6 0 1.886734 5.156810 10.440904 24 6 0 2.159030 5.224949 9.072407 25 6 0 1.257255 5.835881 8.221086 26 6 0 0.181204 9.636757 2.802573 27 6 0 1.215639 9.197581 1.983115 28 6 0 1.303592 9.659268 0.682836 29 6 0 0.394445 10.553040 0.148338 30 6 0 -0.638785 11.002660 0.958322 31 6 0 -0.723227 10.538851 2.255417 32 1 0 4.028600 12.277146 5.059667 33 1 0 0.081358 12.794392 3.887265 34 1 0 1.035054 7.887703 5.321173 35 1 0 -2.084291 8.956760 4.115786 36 1 0 -2.728234 7.215798 8.969681 37 1 0 -1.085672 6.764936 10.490650 38 1 0 0.501092 5.664499 12.004137 39 1 0 3.072552 4.797572 8.685228 40 1 0 1.460681 5.884104 7.161720 41 1 0 1.945500 8.504580 2.369608 42 1 0 0.500687 10.889590 -0.871967 43 1 0 -1.373832 11.707980 0.599930 44 1 0 -0.910531 10.826667 5.195702 45 1 0 0.187949 9.910935 6.236566 46 1 0 -0.383963 6.452755 3.711926 47 1 0 -2.151496 6.493583 3.618070 48 1 0 -1.181161 7.376817 2.433267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829058 0.000000 3 F 8.625003 5.410432 0.000000 4 O 4.656841 4.216297 4.776673 0.000000 5 N 5.378766 3.434942 5.616180 3.003073 0.000000 6 N 6.179212 4.712079 5.779355 3.122543 1.348209 7 N 7.490928 4.551502 5.739481 4.791098 2.185591 8 N 2.551755 5.222772 7.406995 2.813236 4.511621 9 N 9.329699 12.578302 13.263015 9.037327 10.424325 10 C 7.348604 5.181654 5.817912 4.227507 2.074583 11 C 6.310956 3.328006 5.588894 4.112497 1.344604 12 C 3.966614 2.912362 5.886401 2.415820 1.439876 13 C 3.993752 2.859988 4.866710 1.402351 2.492778 14 C 2.842496 3.063289 5.791092 2.435926 3.824628 15 C 3.753266 3.991302 5.470962 2.900246 5.032948 16 C 1.733293 4.198890 7.108842 2.963857 4.295417 17 C 1.713126 6.227985 9.483276 5.008879 5.941117 18 C 2.539030 6.266511 8.776989 4.119175 5.452589 19 C 8.173691 11.466193 12.351985 8.007632 9.417468 20 C 3.976254 7.542337 9.512578 4.796846 6.225624 21 C 4.691147 8.609332 10.869259 6.120269 7.218673 22 C 6.062008 9.829999 11.688116 7.001302 8.158403 23 C 6.750510 10.111401 11.294024 6.798001 8.233737 24 C 6.282117 9.224435 9.995197 5.635823 7.378026 25 C 4.969768 7.914248 9.033662 4.504038 6.329424 26 C 5.198324 2.365994 3.613904 2.345141 2.879575 27 C 6.351733 3.615600 2.342618 2.632900 3.659288 28 C 7.499925 4.069113 1.341349 4.014318 4.607532 29 C 7.729726 3.612056 2.345132 4.923592 4.944963 30 C 6.817916 2.344418 3.600646 4.775942 4.393524 31 C 5.516373 1.357507 4.053282 3.665506 3.359997 32 H 8.261046 6.232190 6.229418 4.908824 3.112520 33 H 6.238661 2.677959 5.791923 4.642687 2.127133 34 H 4.172381 4.758486 5.715110 0.970468 3.405161 35 H 2.838189 2.351686 6.086711 3.346845 4.021722 36 H 2.445660 7.117563 10.556638 6.066771 6.843538 37 H 4.413759 8.606425 11.378487 6.623368 7.436012 38 H 6.758145 10.679550 12.733475 8.021949 9.000526 39 H 7.104836 9.676387 9.854824 5.813128 7.718971 40 H 4.908865 7.316199 8.025768 3.645042 5.825076 41 H 6.506691 4.498666 2.585754 2.238046 3.911988 42 H 8.753591 4.499093 2.583111 5.962552 5.904928 43 H 7.248943 2.555797 4.497688 5.740231 5.050119 44 H 3.702333 2.318733 6.393023 3.345339 2.052953 45 H 3.616357 3.891723 6.706949 2.579130 2.052930 46 H 4.228233 4.803665 5.417902 2.552694 5.201498 47 H 3.541184 4.577940 6.408561 3.896053 5.934569 48 H 4.646260 3.727233 4.683928 3.257778 5.184089 6 7 8 9 10 6 N 0.000000 7 N 2.260892 0.000000 8 N 4.822427 6.672092 0.000000 9 N 9.773427 11.989337 7.608860 0.000000 10 C 1.318526 1.356297 6.124558 10.821547 0.000000 11 C 2.202711 1.316014 5.755368 11.718529 2.080451 12 C 2.434902 3.585358 3.287483 9.919645 3.462243 13 C 3.212626 4.412423 2.960523 9.977628 4.228649 14 C 4.648255 5.820816 2.465670 10.013751 5.718325 15 C 5.700042 6.886224 3.136588 10.290178 6.731168 16 C 4.954243 6.458871 1.300605 8.866872 6.173872 17 C 6.426310 8.089204 2.300859 7.743876 7.684710 18 C 5.701516 7.599844 1.376120 6.844969 7.008460 19 C 8.845079 11.070744 6.467125 1.158867 9.948488 20 C 6.175045 8.263956 2.455389 5.378909 7.470346 21 C 7.143034 9.194664 3.725376 4.819617 8.395190 22 C 7.890839 10.021625 4.864661 3.500806 9.095948 23 C 7.788680 10.009675 5.071724 2.586678 8.964435 24 C 6.908417 9.160212 4.231004 3.503762 8.101085 25 C 6.047981 8.253984 2.852556 4.823023 7.313293 26 C 3.666687 4.168508 4.417997 11.335190 4.292095 27 C 4.046950 4.522000 5.181525 11.559979 4.496368 28 C 5.021866 4.951592 6.523582 12.887437 5.169336 29 C 5.617357 5.085147 7.186253 13.940736 5.637033 30 C 5.345949 4.762604 6.661579 13.763203 5.468623 31 C 4.422220 4.293342 5.338260 12.521782 4.818341 32 H 2.093362 2.143891 6.849365 10.830985 1.077111 33 H 3.225295 2.145101 6.092646 12.481350 3.138543 34 H 3.441188 5.353402 2.001064 8.161757 4.678471 35 H 5.075271 5.883975 3.315425 10.918080 6.020531 36 H 7.312413 8.950432 3.339673 7.700187 8.550476 37 H 7.507273 9.423779 4.067256 5.621164 8.739513 38 H 8.739320 10.821778 5.822280 3.478930 9.910376 39 H 7.118833 9.376389 4.866752 3.484937 8.245069 40 H 5.548994 7.730836 2.497088 5.636261 6.806304 41 H 3.979533 4.870711 4.937486 10.789145 4.540050 42 H 6.530793 5.772597 8.255029 14.950429 6.406840 43 H 6.101664 5.247175 7.413233 14.648394 6.134199 44 H 3.278208 3.907051 3.767495 10.646655 4.105195 45 H 2.596550 4.192450 2.685323 8.939496 3.798378 46 H 5.619709 7.053535 2.930187 9.537884 6.699500 47 H 6.658084 7.845083 3.443715 10.479561 7.723107 48 H 5.901775 6.797165 4.136752 11.234228 6.777465 11 12 13 14 15 11 C 0.000000 12 C 2.507492 0.000000 13 C 3.426939 1.547503 0.000000 14 C 4.698550 2.530397 1.561129 0.000000 15 C 5.861104 3.896546 2.548969 1.529006 0.000000 16 C 5.369033 2.891653 2.505608 1.499202 2.477743 17 C 7.061174 4.642928 4.775895 3.903957 4.685752 18 C 6.700543 4.260868 4.244026 3.657666 4.329551 19 C 10.726451 8.843505 8.896630 8.886680 9.195242 20 C 7.537190 5.240658 5.257458 4.914580 5.441767 21 C 8.495605 6.283384 6.501563 6.128396 6.734157 22 C 9.452812 7.360911 7.564885 7.319991 7.836863 23 C 9.557522 7.552628 7.597669 7.512105 7.872104 24 C 8.716502 6.711581 6.566865 6.564449 6.804931 25 C 7.673555 5.513275 5.313585 5.206450 5.503876 26 C 3.272106 2.526763 1.516911 2.515673 3.005901 27 C 3.979679 3.630198 2.524335 3.557450 3.574427 28 C 4.563796 4.767140 3.792832 4.698192 4.578841 29 C 4.595422 5.104092 4.332911 5.070867 5.084128 30 C 3.987305 4.385669 3.832032 4.403618 4.703268 31 C 3.276386 3.084968 2.547517 3.130451 3.707538 32 H 3.119893 4.447628 5.127865 6.640191 7.571823 33 H 1.077384 2.827669 3.677450 4.707319 5.882589 34 H 4.652850 2.617256 1.920181 2.505692 3.040648 35 H 4.650622 2.758516 2.158494 1.090113 2.155236 36 H 7.931847 5.585965 5.826697 4.937436 5.690536 37 H 8.646698 6.439012 6.792860 6.298264 7.021404 38 H 10.263879 8.222163 8.525282 8.251430 8.816784 39 H 9.039372 7.172843 6.907084 7.035375 7.137381 40 H 7.155904 5.029574 4.594398 4.575025 4.723023 41 H 4.471114 3.882941 2.718491 3.785194 3.665336 42 H 5.418765 6.151035 5.412202 6.114644 6.041178 43 H 4.457495 5.044655 4.676066 5.090824 5.453520 44 H 2.653066 1.086915 2.180419 2.667932 4.137288 45 H 3.279073 1.087603 2.157068 2.840149 4.205569 46 H 6.161891 4.167622 2.765958 2.155793 1.088097 47 H 6.755827 4.689156 3.499580 2.165697 1.088619 48 H 5.811347 4.236012 2.803071 2.164681 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.425410 0.000000 18 C 2.222774 1.367128 0.000000 19 C 7.717339 6.598691 5.686108 0.000000 20 C 3.586004 2.530526 1.466151 4.220047 0.000000 21 C 4.711679 3.019426 2.496237 3.709493 1.398137 22 C 5.962641 4.395018 3.763841 2.447143 2.416661 23 C 6.306148 5.195536 4.258302 1.427813 2.792236 24 C 5.521384 4.933843 3.752535 2.448201 2.416609 25 C 4.140994 3.756435 2.478202 3.711443 1.397559 26 C 3.835265 6.192552 5.728590 10.280596 6.745022 27 C 4.832324 7.195244 6.543431 10.566942 7.381754 28 C 6.074867 8.472251 7.887048 11.912207 8.757767 29 C 6.521071 8.908563 8.512574 12.927075 9.528911 30 C 5.824396 8.126203 7.909459 12.702179 9.051467 31 C 4.494980 6.773401 6.558165 11.442463 7.717279 32 H 7.039822 8.459043 7.685553 10.041066 7.979473 33 H 5.485204 7.208760 7.030509 11.452484 8.019827 34 H 2.503648 4.249299 3.238408 7.107533 3.831384 35 H 2.116673 4.255869 4.324773 9.777414 5.690272 36 H 3.480404 1.076056 2.205487 6.594696 2.930946 37 H 4.819553 2.726491 2.720137 4.572630 2.154179 38 H 6.849998 5.056392 4.635802 2.664717 3.396907 39 H 6.159561 5.870822 4.619177 2.667141 3.396641 40 H 3.755862 4.023294 2.673796 4.583906 2.142620 41 H 4.855595 7.116030 6.287208 9.838419 6.944579 42 H 7.578585 9.968316 9.584856 13.950864 10.597862 43 H 6.467107 8.670225 8.595816 13.570311 9.808509 44 H 3.050649 4.666844 4.602587 9.546739 5.747199 45 H 2.621847 3.920334 3.444845 7.860539 4.307031 46 H 2.745748 4.790410 4.148544 8.479546 5.022498 47 H 2.700176 4.528988 4.396958 9.376824 5.560218 48 H 3.427234 5.715116 5.378400 10.156576 6.479542 21 22 23 24 25 21 C 0.000000 22 C 1.381194 0.000000 23 C 2.404696 1.398172 0.000000 24 C 2.780673 2.419161 1.396987 0.000000 25 C 2.407824 2.781466 2.405197 1.382456 0.000000 26 C 8.010436 9.054308 9.017918 7.917491 6.705581 27 C 8.711331 9.629380 9.397468 8.181067 7.086257 28 C 10.088213 11.011384 10.762531 9.527847 8.452552 29 C 10.816224 11.836500 11.716788 10.542358 9.389636 30 C 10.267541 11.381435 11.422414 10.346404 9.112535 31 C 8.909740 10.042602 10.138069 9.111329 7.850441 32 H 8.859749 9.422975 9.178479 8.326515 7.691866 33 H 8.965821 10.018722 10.224589 9.407385 8.281643 34 H 5.161851 6.039016 5.864706 4.735540 3.559331 35 H 6.795792 8.059337 8.379486 7.516667 6.144860 36 H 2.916151 4.237659 5.263255 5.278199 4.283536 37 H 1.081002 2.127648 3.379902 3.861484 3.391662 38 H 2.141451 1.080256 2.149756 3.396617 3.861688 39 H 3.860971 3.396955 2.148863 1.080315 2.142152 40 H 3.384470 3.861224 3.385783 2.138434 1.079798 41 H 8.297450 9.103381 8.738240 7.465192 6.468031 42 H 11.891423 12.903190 12.758015 11.564119 10.430531 43 H 10.972628 12.136848 12.263519 11.238046 9.974276 44 H 6.687980 7.863542 8.214872 7.471968 6.225768 45 H 5.276125 6.330534 6.569934 5.821136 4.657016 46 H 6.378090 7.351713 7.219050 6.058802 4.838042 47 H 6.761591 7.902705 8.040231 7.066814 5.765406 48 H 7.788486 8.875644 8.857914 7.737285 6.466776 26 27 28 29 30 26 C 0.000000 27 C 1.390842 0.000000 28 C 2.398655 1.382612 0.000000 29 C 2.816027 2.424465 1.382412 0.000000 30 C 2.437074 2.783414 2.377692 1.387731 0.000000 31 C 1.389658 2.373258 2.711950 2.385199 1.380110 32 H 5.183491 5.182822 5.782352 6.348288 6.342698 33 H 3.340238 4.224859 4.646636 4.370499 3.508221 34 H 3.183017 3.590407 4.972396 5.854282 5.615973 35 H 2.705437 3.936473 4.874055 4.942963 4.030480 36 H 7.235958 8.264000 9.534042 9.935008 9.104284 37 H 8.304147 9.142864 10.501379 11.113231 10.441422 38 H 10.027460 10.649608 12.032209 12.824554 12.320930 39 H 8.147590 8.229613 9.529091 10.638428 10.582164 40 H 5.892506 6.152815 7.500165 8.492546 8.312010 41 H 2.140567 1.078112 2.142557 3.396468 3.861432 42 H 3.895370 3.394929 2.139103 1.079619 2.158967 43 H 3.399962 3.862728 3.372343 2.159775 1.079916 44 H 2.887012 4.182731 5.160535 5.220509 4.249730 45 H 3.444928 4.433607 5.670266 6.125476 5.453000 46 H 3.359197 3.616847 4.722812 5.487933 5.324368 47 H 3.998257 4.617605 5.529448 5.916083 5.449250 48 H 2.664536 3.043430 3.800999 4.218036 3.951755 31 32 33 34 35 31 C 0.000000 32 H 5.784923 0.000000 33 H 2.897887 4.150035 0.000000 34 H 4.418031 5.319484 5.200118 0.000000 35 H 2.795796 7.020207 4.412445 3.510863 0.000000 36 H 7.755261 9.303776 8.052668 5.284449 5.196721 37 H 9.066028 9.275549 9.017816 5.699261 6.814707 38 H 10.967944 10.217440 10.811807 7.063269 8.930245 39 H 9.418741 8.366764 9.793713 5.001716 8.048085 40 H 7.106893 7.203042 7.770242 2.753757 5.593367 41 H 3.357589 5.080154 4.917397 3.149792 4.415068 42 H 3.376613 7.039585 5.143384 6.903033 5.941012 43 H 2.128565 7.028476 3.755589 6.533559 4.520532 44 H 2.960269 5.149506 2.562770 3.526834 2.457739 45 H 4.132077 4.662043 3.720874 2.376763 3.251344 46 H 4.351172 7.430386 6.361103 2.581155 3.053565 47 H 4.501218 8.586115 6.690164 3.872755 2.513857 48 H 3.199968 7.619239 5.749625 3.675950 2.478454 36 37 38 39 40 36 H 0.000000 37 H 2.283558 0.000000 38 H 4.694997 2.453451 0.000000 39 H 6.291092 4.941749 4.287088 0.000000 40 H 4.752803 4.282704 4.941461 2.469768 0.000000 41 H 8.189366 8.841137 10.147736 7.409400 5.483273 42 H 10.990028 12.191734 13.895886 11.621839 9.514022 43 H 9.595147 11.060881 13.042046 11.528058 9.220037 44 H 5.530401 6.675689 8.659992 8.024446 5.823813 45 H 4.820561 5.442119 7.169042 6.361081 4.323323 46 H 5.807050 6.822093 8.376481 6.278603 3.953119 47 H 5.430834 6.960027 8.834575 7.472831 5.096738 48 H 6.718933 8.081147 9.867297 7.989592 5.618343 41 42 43 44 45 41 H 0.000000 42 H 4.275929 0.000000 43 H 4.940800 2.519933 0.000000 44 H 4.640669 6.229936 4.702391 0.000000 45 H 4.474392 7.182396 6.118840 1.768791 0.000000 46 H 3.382042 6.440511 6.187225 4.648653 4.319711 47 H 4.731611 6.820512 6.074855 4.775409 4.899777 48 H 3.324442 5.108108 4.707146 4.427838 4.770880 46 47 48 46 H 0.000000 47 H 1.770494 0.000000 48 H 1.767592 1.767883 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393428 0.0703517 0.0656439 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.7057161107 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.6658935563 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65150.chk" B after Tr= 0.000013 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= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 1367 31. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2828 1456. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54787844 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 -0.000000308 0.000000515 -0.000000557 2 9 0.000000966 0.000001062 0.000000256 3 9 0.000000966 0.000000778 0.000000490 4 8 0.000000086 0.000000050 0.000000073 5 7 0.000000851 -0.000000326 0.000000825 6 7 0.000000457 -0.000000380 0.000000827 7 7 0.000001464 -0.000000134 0.000001362 8 7 -0.000000427 -0.000000002 -0.000000496 9 7 -0.000002175 -0.000002266 -0.000000590 10 6 0.000000934 -0.000000506 0.000001133 11 6 0.000001209 0.000000103 0.000000982 12 6 0.000000532 0.000000255 0.000000377 13 6 0.000000353 0.000000181 0.000000107 14 6 0.000000073 0.000000660 -0.000000280 15 6 -0.000000067 0.000000823 -0.000000591 16 6 -0.000000132 0.000000312 -0.000000325 17 6 -0.000000819 0.000000046 -0.000000618 18 6 -0.000000715 -0.000000166 -0.000000645 19 6 -0.000001785 -0.000001923 -0.000000443 20 6 -0.000000999 -0.000000697 -0.000000450 21 6 -0.000001272 -0.000000932 -0.000000492 22 6 -0.000001583 -0.000001320 -0.000000578 23 6 -0.000001558 -0.000001555 -0.000000509 24 6 -0.000001297 -0.000001282 -0.000000434 25 6 -0.000001061 -0.000000809 -0.000000560 26 6 0.000000638 0.000000662 0.000000273 27 6 0.000000701 0.000000566 0.000000271 28 6 0.000001108 0.000000789 0.000000341 29 6 0.000001261 0.000001200 0.000000480 30 6 0.000001287 0.000001276 0.000000383 31 6 0.000000991 0.000000990 0.000000298 32 1 0.000000952 -0.000000828 0.000001392 33 1 0.000001196 0.000000430 0.000000888 34 1 -0.000000136 -0.000000146 -0.000000031 35 1 0.000000316 0.000000910 -0.000000274 36 1 -0.000000866 -0.000000018 -0.000000774 37 1 -0.000001186 -0.000000819 -0.000000619 38 1 -0.000001705 -0.000001530 -0.000000614 39 1 -0.000001382 -0.000001395 -0.000000444 40 1 -0.000000899 -0.000000648 -0.000000421 41 1 0.000000467 0.000000282 0.000000240 42 1 0.000001541 0.000001387 0.000000552 43 1 0.000001528 0.000001515 0.000000456 44 1 0.000000582 0.000000375 0.000000339 45 1 0.000000212 -0.000000152 0.000000290 46 1 -0.000000238 0.000000575 -0.000000567 47 1 -0.000000214 0.000001027 -0.000000831 48 1 0.000000153 0.000001066 -0.000000489 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002266 RMS 0.000000861 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 0.000000041 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= 7.28D-12 DEPred=-6.22D-12 R=-1.17D+00 Trust test=-1.17D+00 RLast= 7.64D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00173 0.00196 0.00310 0.00371 0.00691 Eigenvalues --- 0.00860 0.01142 0.01376 0.01700 0.01776 Eigenvalues --- 0.01839 0.01878 0.01945 0.02113 0.02127 Eigenvalues --- 0.02183 0.02194 0.02222 0.02231 0.02237 Eigenvalues --- 0.02247 0.02257 0.02267 0.02281 0.02296 Eigenvalues --- 0.02310 0.02319 0.02320 0.02335 0.02404 Eigenvalues --- 0.02503 0.02589 0.02658 0.03770 0.04565 Eigenvalues --- 0.04861 0.05001 0.05392 0.05463 0.05590 Eigenvalues --- 0.05706 0.06019 0.06601 0.06758 0.07133 Eigenvalues --- 0.07617 0.08081 0.08322 0.09526 0.12798 Eigenvalues --- 0.15292 0.15551 0.15887 0.15922 0.15996 Eigenvalues --- 0.16001 0.16001 0.16003 0.16006 0.16021 Eigenvalues --- 0.16031 0.16130 0.16233 0.16700 0.17182 Eigenvalues --- 0.19021 0.19625 0.20968 0.22059 0.22245 Eigenvalues --- 0.22712 0.23006 0.23139 0.23777 0.24111 Eigenvalues --- 0.24488 0.24647 0.24897 0.25001 0.25008 Eigenvalues --- 0.25607 0.25786 0.26023 0.26425 0.27438 Eigenvalues --- 0.29720 0.29863 0.30634 0.30965 0.32535 Eigenvalues --- 0.33769 0.34294 0.34803 0.34988 0.35047 Eigenvalues --- 0.35136 0.35329 0.35526 0.35894 0.35955 Eigenvalues --- 0.35992 0.36022 0.36034 0.36084 0.36179 Eigenvalues --- 0.36504 0.36575 0.36637 0.37341 0.38356 Eigenvalues --- 0.39233 0.41306 0.41933 0.42929 0.43212 Eigenvalues --- 0.43499 0.44250 0.46140 0.46472 0.47200 Eigenvalues --- 0.47266 0.47540 0.48007 0.48353 0.48635 Eigenvalues --- 0.48856 0.50051 0.51082 0.52332 0.52822 Eigenvalues --- 0.53079 0.53695 0.54955 0.56202 0.60955 Eigenvalues --- 0.64658 0.68365 1.29424 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 240 239 238 237 236 235 234 233 232 231 RFO step: Lambda=-3.36215310D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72891032D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005517 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27545 0.00000 0.00000 0.00000 0.00000 3.27545 R2 3.23734 -0.00000 0.00000 -0.00000 -0.00000 3.23734 R3 2.56532 0.00000 0.00000 0.00000 0.00000 2.56532 R4 2.53478 -0.00000 0.00000 -0.00000 -0.00000 2.53478 R5 2.65006 -0.00000 0.00000 -0.00000 -0.00000 2.65006 R6 1.83392 0.00000 0.00000 0.00000 0.00000 1.83392 R7 2.54775 -0.00000 0.00000 -0.00000 -0.00000 2.54774 R8 2.54093 0.00000 0.00000 0.00000 0.00000 2.54093 R9 2.72097 -0.00000 0.00000 -0.00000 -0.00000 2.72097 R10 2.49165 0.00000 0.00000 0.00000 0.00000 2.49165 R11 2.56303 -0.00000 0.00000 -0.00000 -0.00000 2.56303 R12 2.48691 0.00000 0.00000 0.00000 0.00000 2.48691 R13 2.45779 -0.00000 0.00000 -0.00000 -0.00000 2.45779 R14 2.60049 0.00000 0.00000 0.00000 0.00000 2.60049 R15 2.18994 -0.00000 0.00000 -0.00000 -0.00000 2.18994 R16 2.03545 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2.61008 -0.00000 0.00000 -0.00000 -0.00000 2.61008 R36 2.04280 -0.00000 0.00000 -0.00000 -0.00000 2.04280 R37 2.64216 0.00000 0.00000 0.00000 0.00000 2.64216 R38 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R39 2.63992 0.00000 0.00000 -0.00000 -0.00000 2.63992 R40 2.61246 0.00000 0.00000 0.00000 0.00000 2.61246 R41 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R42 2.04052 -0.00000 0.00000 -0.00000 -0.00000 2.04052 R43 2.62831 0.00000 0.00000 0.00000 0.00000 2.62831 R44 2.62607 0.00000 0.00000 -0.00000 -0.00000 2.62607 R45 2.61276 0.00000 0.00000 -0.00000 -0.00000 2.61276 R46 2.03734 0.00000 0.00000 0.00000 0.00000 2.03734 R47 2.61238 0.00000 0.00000 0.00000 0.00000 2.61238 R48 2.62243 0.00000 0.00000 -0.00000 -0.00000 2.62243 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60803 0.00000 0.00000 0.00000 0.00000 2.60803 R51 2.04075 -0.00000 0.00000 -0.00000 -0.00000 2.04074 A1 1.56128 0.00000 0.00000 -0.00000 -0.00000 1.56128 A2 1.86094 0.00000 0.00000 -0.00000 -0.00000 1.86094 A3 1.91584 -0.00000 0.00000 -0.00000 -0.00000 1.91584 A4 2.12337 0.00000 0.00000 0.00000 0.00000 2.12337 A5 2.24138 0.00000 0.00000 0.00000 0.00000 2.24138 A6 1.78269 0.00000 0.00000 0.00000 0.00000 1.78269 A7 1.78443 -0.00000 0.00000 -0.00000 -0.00000 1.78443 A8 1.95915 -0.00000 0.00000 0.00000 0.00000 1.95915 A9 2.01394 0.00000 0.00000 0.00000 0.00000 2.01394 A10 2.12032 -0.00000 0.00000 0.00000 0.00000 2.12032 A11 2.14890 -0.00000 0.00000 -0.00000 -0.00000 2.14890 A12 1.92785 0.00000 0.00000 0.00000 0.00000 1.92785 A13 2.13772 -0.00000 0.00000 -0.00000 -0.00000 2.13772 A14 2.21756 0.00000 0.00000 0.00000 0.00000 2.21756 A15 1.97336 -0.00000 0.00000 -0.00000 -0.00000 1.97336 A16 1.88252 0.00000 0.00000 0.00000 0.00000 1.88252 A17 1.88178 0.00000 0.00000 0.00000 0.00000 1.88178 A18 1.92858 0.00000 0.00000 0.00000 0.00000 1.92858 A19 1.89594 0.00000 0.00000 0.00000 0.00000 1.89594 A20 1.90001 -0.00000 0.00000 -0.00000 -0.00000 1.90001 A21 1.91750 -0.00000 0.00000 0.00000 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2.09695 A59 2.09223 -0.00000 0.00000 -0.00000 -0.00000 2.09222 A60 2.09169 -0.00000 0.00000 0.00000 0.00000 2.09169 A61 2.09049 0.00000 0.00000 0.00000 0.00000 2.09049 A62 2.10100 -0.00000 0.00000 -0.00000 -0.00000 2.10100 A63 2.10747 -0.00000 0.00000 0.00000 0.00000 2.10747 A64 2.08015 0.00000 0.00000 0.00000 0.00000 2.08015 A65 2.09555 0.00000 0.00000 -0.00000 -0.00000 2.09555 A66 2.10181 -0.00000 0.00000 -0.00000 -0.00000 2.10180 A67 2.13590 0.00000 0.00000 0.00000 0.00000 2.13590 A68 2.04547 -0.00000 0.00000 -0.00000 -0.00000 2.04547 A69 2.08975 0.00000 0.00000 0.00000 0.00000 2.08975 A70 2.08893 -0.00000 0.00000 -0.00000 -0.00000 2.08893 A71 2.10449 -0.00000 0.00000 -0.00000 -0.00000 2.10449 A72 2.07042 0.00000 0.00000 0.00000 0.00000 2.07042 A73 2.07429 0.00000 0.00000 0.00000 0.00000 2.07429 A74 2.13847 -0.00000 0.00000 -0.00000 -0.00000 2.13847 A75 2.06400 0.00000 0.00000 0.00000 0.00000 2.06400 A76 2.09697 -0.00000 0.00000 -0.00000 -0.00000 2.09697 A77 2.12219 -0.00000 0.00000 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0.00000 0.00000 0.00000 -0.01415 D103 -0.00351 -0.00000 0.00000 0.00000 0.00000 -0.00351 D104 3.13152 0.00000 0.00000 0.00000 0.00000 3.13152 D105 0.03077 0.00000 0.00000 -0.00000 -0.00000 0.03077 D106 -3.13430 0.00000 0.00000 0.00000 0.00000 -3.13430 D107 -3.11498 -0.00000 0.00000 -0.00000 -0.00000 -3.11499 D108 0.00313 0.00000 0.00000 -0.00000 -0.00000 0.00313 D109 -3.14026 0.00000 0.00000 0.00000 0.00000 -3.14026 D110 -0.00066 0.00000 0.00000 -0.00000 -0.00000 -0.00066 D111 0.00795 -0.00000 0.00000 -0.00000 -0.00000 0.00795 D112 -3.13564 -0.00000 0.00000 -0.00000 -0.00000 -3.13564 D113 -3.13826 -0.00000 0.00000 -0.00000 -0.00000 -3.13826 D114 -0.00363 -0.00000 0.00000 -0.00000 -0.00000 -0.00363 D115 0.00534 0.00000 0.00000 0.00000 0.00000 0.00534 D116 3.13996 0.00000 0.00000 0.00000 0.00000 3.13996 D117 -0.00564 -0.00000 0.00000 -0.00000 -0.00000 -0.00564 D118 3.13151 -0.00000 0.00000 0.00000 0.00000 3.13151 D119 -3.14016 -0.00000 0.00000 -0.00000 -0.00000 -3.14016 D120 -0.00302 -0.00000 0.00000 0.00000 0.00000 -0.00302 D121 3.11986 0.00000 0.00000 0.00000 0.00000 3.11986 D122 0.00151 0.00000 0.00000 0.00000 0.00000 0.00151 D123 -0.01739 0.00000 0.00000 0.00000 0.00000 -0.01739 D124 -3.13574 -0.00000 0.00000 -0.00000 -0.00000 -3.13574 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 0.000055 0.000004 NO Predicted change in Energy=-2.632888D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901158 8.086273 6.690732 2 9 0 -1.728364 11.014390 3.034132 3 9 0 2.309222 9.219929 -0.088461 4 8 0 1.183019 8.321553 4.465788 5 7 0 1.082115 11.276527 4.991510 6 7 0 2.353311 11.065653 5.388067 7 7 0 2.189132 12.999826 4.228908 8 7 0 -0.473193 7.322545 6.508632 9 7 0 3.562769 4.013017 12.045129 10 6 0 2.973063 12.125772 4.907895 11 6 0 1.006483 12.426890 4.299480 12 6 0 0.044193 10.308588 5.234526 13 6 0 0.064048 9.132850 4.228537 14 6 0 -1.251573 8.307424 4.386446 15 6 0 -1.243551 7.077588 3.477986 16 6 0 -1.419512 7.883124 5.814512 17 6 0 -2.169797 7.365885 8.062210 18 6 0 -0.873573 7.026028 7.791395 19 6 0 2.812870 4.525992 11.325769 20 6 0 0.072003 6.389153 8.713281 21 6 0 -0.186751 6.321714 10.085610 22 6 0 0.705705 5.710455 10.944434 23 6 0 1.886745 5.156836 10.440909 24 6 0 2.159083 5.225058 9.072425 25 6 0 1.257300 5.835979 8.221102 26 6 0 0.181198 9.636754 2.802572 27 6 0 1.215623 9.197565 1.983108 28 6 0 1.303575 9.659251 0.682829 29 6 0 0.394437 10.553034 0.148336 30 6 0 -0.638783 11.002666 0.958326 31 6 0 -0.723225 10.538859 2.255421 32 1 0 4.028638 12.277094 5.059656 33 1 0 0.081399 12.794391 3.887266 34 1 0 1.035044 7.887696 5.321170 35 1 0 -2.084298 8.956784 4.115801 36 1 0 -2.728257 7.215759 8.969669 37 1 0 -1.085763 6.764773 10.490633 38 1 0 0.501015 5.664361 12.004118 39 1 0 3.072644 4.797757 8.685255 40 1 0 1.460761 5.884265 7.161746 41 1 0 1.945478 8.504555 2.369598 42 1 0 0.500677 10.889582 -0.871970 43 1 0 -1.373824 11.707996 0.599936 44 1 0 -0.910511 10.826679 5.195704 45 1 0 0.187961 9.910933 6.236565 46 1 0 -0.383996 6.452767 3.711909 47 1 0 -2.151530 6.493604 3.618082 48 1 0 -1.181211 7.376839 2.433268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829083 0.000000 3 F 8.625004 5.410433 0.000000 4 O 4.656848 4.216297 4.776672 0.000000 5 N 5.378805 3.434943 5.616181 3.003071 0.000000 6 N 6.179246 4.712081 5.779360 3.122541 1.348208 7 N 7.490970 4.551507 5.739488 4.791097 2.185591 8 N 2.551755 5.222770 7.406993 2.813231 4.511609 9 N 9.329702 12.578291 13.263006 9.037318 10.424288 10 C 7.348642 5.181657 5.817919 4.227505 2.074583 11 C 6.310999 3.328010 5.588896 4.112495 1.344605 12 C 3.966650 2.912362 5.886402 2.415821 1.439876 13 C 3.993766 2.859989 4.866710 1.402351 2.492777 14 C 2.842494 3.063291 5.791090 2.435926 3.824628 15 C 3.753245 3.991299 5.470956 2.900249 5.032948 16 C 1.733293 4.198896 7.108840 2.963857 4.295422 17 C 1.713126 6.228003 9.483277 5.008885 5.941149 18 C 2.539031 6.266518 8.776988 4.119177 5.452597 19 C 8.173694 11.466183 12.351978 8.007624 9.417434 20 C 3.976255 7.542339 9.512576 4.796846 6.225619 21 C 4.691148 8.609362 10.869280 6.120296 7.218729 22 C 6.062009 9.830021 11.688133 7.001323 8.158440 23 C 6.750514 10.111394 11.294018 6.797995 8.233711 24 C 6.282121 9.224402 9.995167 5.635786 7.377940 25 C 4.969772 7.914215 9.033632 4.503997 6.329338 26 C 5.198336 2.365994 3.613904 2.345140 2.879576 27 C 6.351738 3.615600 2.342618 2.632899 3.659288 28 C 7.499929 4.069114 1.341349 4.014317 4.607533 29 C 7.729735 3.612056 2.345132 4.923592 4.944965 30 C 6.817931 2.344418 3.600646 4.775942 4.393526 31 C 5.516390 1.357507 4.053282 3.665505 3.359998 32 H 8.261081 6.232194 6.229427 4.908822 3.112520 33 H 6.238706 2.677962 5.791923 4.642685 2.127133 34 H 4.172388 4.758486 5.715110 0.970468 3.405153 35 H 2.838190 2.351689 6.086713 3.346844 4.021721 36 H 2.445658 7.117583 10.556639 6.066779 6.843575 37 H 4.413759 8.606485 11.378530 6.623420 7.436126 38 H 6.758144 10.679588 12.733505 8.021984 9.000597 39 H 7.104841 9.676332 9.854772 5.813066 7.718836 40 H 4.908873 7.316140 8.025712 3.644957 5.824929 41 H 6.506692 4.498666 2.585754 2.238045 3.911988 42 H 8.753599 4.499093 2.583111 5.962552 5.904930 43 H 7.248960 2.555797 4.497688 5.740231 5.050121 44 H 3.702379 2.318731 6.393022 3.345340 2.052953 45 H 3.616394 3.891722 6.706951 2.579132 2.052930 46 H 4.228219 4.803657 5.417880 2.552691 5.201493 47 H 3.541145 4.577944 6.408559 3.896052 5.934569 48 H 4.646237 3.727224 4.683932 3.257792 5.184092 6 7 8 9 10 6 N 0.000000 7 N 2.260892 0.000000 8 N 4.822411 6.672079 0.000000 9 N 9.773379 11.989284 7.608861 0.000000 10 C 1.318526 1.356297 6.124544 10.821491 0.000000 11 C 2.202711 1.316014 5.755358 11.718488 2.080451 12 C 2.434902 3.585358 3.287474 9.919622 3.462243 13 C 3.212626 4.412424 2.960518 9.977618 4.228650 14 C 4.648254 5.820817 2.465671 10.013753 5.718326 15 C 5.700043 6.886225 3.136602 10.290202 6.731169 16 C 4.954245 6.458877 1.300604 8.866874 6.173875 17 C 6.426338 8.089237 2.300858 7.743881 7.684740 18 C 5.701521 7.599852 1.376120 6.844971 7.008465 19 C 8.845036 11.070698 6.467126 1.158867 9.948438 20 C 6.175035 8.263948 2.455389 5.378911 7.470335 21 C 7.143093 9.194724 3.725383 4.819617 8.395251 22 C 7.890879 10.021666 4.864666 3.500806 9.095989 23 C 7.788646 10.009640 5.071725 2.586678 8.964396 24 C 6.908311 9.160108 4.231000 3.503763 8.100970 25 C 6.047877 8.253886 2.852550 4.823024 7.313186 26 C 3.666690 4.168512 4.417994 11.335180 4.292098 27 C 4.046953 4.522005 5.181522 11.559970 4.496373 28 C 5.021870 4.951599 6.523579 12.887427 5.169342 29 C 5.617361 5.085154 7.186251 13.940726 5.637040 30 C 5.345953 4.762611 6.661578 13.763192 5.468628 31 C 4.422223 4.293347 5.338258 12.521771 4.818345 32 H 2.093362 2.143891 6.849349 10.830921 1.077111 33 H 3.225294 2.145101 6.092638 12.481314 3.138543 34 H 3.441179 5.353395 2.001060 8.161749 4.678462 35 H 5.075269 5.883977 3.315424 10.918079 6.020531 36 H 7.312447 8.950473 3.339673 7.700196 8.550514 37 H 7.507394 9.423907 4.067269 5.621163 8.739642 38 H 8.739398 10.821861 5.822287 3.478931 9.910461 39 H 7.118666 9.376224 4.866744 3.484938 8.244888 40 H 5.548817 7.730672 2.497075 5.636261 6.806124 41 H 3.979536 4.870715 4.937482 10.789136 4.540055 42 H 6.530798 5.772605 8.255027 14.950419 6.406848 43 H 6.101667 5.247182 7.413232 14.648382 6.134205 44 H 3.278207 3.907051 3.767490 10.646635 4.105195 45 H 2.596549 4.192450 2.685312 8.939472 3.798378 46 H 5.619704 7.053529 2.930210 9.537919 6.699494 47 H 6.658083 7.845086 3.443724 10.479583 7.723107 48 H 5.901782 6.797170 4.136766 11.234257 6.777473 11 12 13 14 15 11 C 0.000000 12 C 2.507493 0.000000 13 C 3.426940 1.547503 0.000000 14 C 4.698552 2.530397 1.561129 0.000000 15 C 5.861104 3.896547 2.548969 1.529006 0.000000 16 C 5.369040 2.891659 2.505610 1.499202 2.477742 17 C 7.061208 4.642957 4.775905 3.903956 4.685741 18 C 6.700552 4.260877 4.244029 3.657668 4.329554 19 C 10.726414 8.843484 8.896621 8.886682 9.195265 20 C 7.537185 5.240656 5.257458 4.914582 5.441778 21 C 8.495662 6.283431 6.501591 6.128406 6.734157 22 C 9.452851 7.360942 7.564905 7.320000 7.836868 23 C 9.557494 7.552613 7.597662 7.512107 7.872124 24 C 8.716414 6.711519 6.566830 6.564446 6.804964 25 C 7.673470 5.513211 5.313548 5.206446 5.503908 26 C 3.272108 2.526763 1.516911 2.515673 3.005898 27 C 3.979681 3.630198 2.524335 3.557449 3.574422 28 C 4.563799 4.767141 3.792832 4.698191 4.578836 29 C 4.595426 5.104092 4.332911 5.070867 5.084121 30 C 3.987309 4.385669 3.832032 4.403619 4.703262 31 C 3.276389 3.084967 2.547518 3.130451 3.707533 32 H 3.119892 4.447628 5.127866 6.640190 7.571824 33 H 1.077384 2.827669 3.677451 4.707321 5.882587 34 H 4.652844 2.617253 1.920180 2.505694 3.040658 35 H 4.650624 2.758513 2.158494 1.090114 2.155236 36 H 7.931887 5.585997 5.826709 4.937435 5.690521 37 H 8.646817 6.439106 6.792915 6.298282 7.021394 38 H 10.263954 8.222220 8.525316 8.251441 8.816783 39 H 9.039233 7.172747 6.907027 7.035366 7.137424 40 H 7.155759 5.029461 4.594326 4.575013 4.723073 41 H 4.471115 3.882941 2.718491 3.785192 3.665333 42 H 5.418769 6.151035 5.412202 6.114643 6.041171 43 H 4.457499 5.044655 4.676067 5.090825 5.453514 44 H 2.653066 1.086915 2.180420 2.667933 4.137288 45 H 3.279073 1.087603 2.157068 2.840148 4.205571 46 H 6.161885 4.167621 2.765953 2.155793 1.088097 47 H 6.755830 4.689157 3.499580 2.165697 1.088619 48 H 5.811349 4.236014 2.803076 2.164681 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.425409 0.000000 18 C 2.222775 1.367128 0.000000 19 C 7.717341 6.598695 5.686110 0.000000 20 C 3.586005 2.530527 1.466151 4.220049 0.000000 21 C 4.711685 3.019422 2.496238 3.709493 1.398137 22 C 5.962645 4.395017 3.763842 2.447144 2.416661 23 C 6.306150 5.195540 4.258304 1.427813 2.792237 24 C 5.521381 4.933850 3.752537 2.448202 2.416610 25 C 4.140991 3.756442 2.478203 3.711444 1.397559 26 C 3.835267 6.192561 5.728594 10.280587 6.745021 27 C 4.832323 7.195248 6.543432 10.566934 7.381753 28 C 6.074867 8.472255 7.887049 11.912199 8.757766 29 C 6.521072 8.908570 8.512577 12.927066 9.528911 30 C 5.824399 8.126214 7.909464 12.702169 9.051467 31 C 4.494983 6.773414 6.558170 11.442453 7.717280 32 H 7.039824 8.459072 7.685556 10.041008 7.979460 33 H 5.485212 7.208794 7.030520 11.452453 8.019824 34 H 2.503648 4.249305 3.238410 7.107525 3.831383 35 H 2.116673 4.255868 4.324773 9.777413 5.690271 36 H 3.480403 1.076056 2.205488 6.594705 2.930950 37 H 4.819564 2.726482 2.720140 4.572628 2.154180 38 H 6.850004 5.056388 4.635803 2.664717 3.396908 39 H 6.159556 5.870831 4.619178 2.667143 3.396641 40 H 3.755856 4.023305 2.673798 4.583905 2.142620 41 H 4.855592 7.116031 6.287208 9.838411 6.944577 42 H 7.578586 9.968322 9.584858 13.950855 10.597861 43 H 6.467112 8.670238 8.595822 13.570301 9.808510 44 H 3.050659 4.666878 4.602599 9.546722 5.747201 45 H 2.621852 3.920366 3.444855 7.860517 4.307029 46 H 2.745753 4.790407 4.148557 8.479580 5.022520 47 H 2.700170 4.528960 4.396952 9.376844 5.560222 48 H 3.427233 5.715104 5.378405 10.156603 6.479556 21 22 23 24 25 21 C 0.000000 22 C 1.381194 0.000000 23 C 2.404696 1.398172 0.000000 24 C 2.780672 2.419160 1.396987 0.000000 25 C 2.407823 2.781465 2.405197 1.382456 0.000000 26 C 8.010463 9.054327 9.017912 7.917457 6.705547 27 C 8.711355 9.629399 9.397461 8.181035 7.086224 28 C 10.088236 11.011402 10.762525 9.527815 8.452521 29 C 10.816249 11.836519 11.716782 10.542326 9.389606 30 C 10.267569 11.381455 11.422408 10.346372 9.112504 31 C 8.909768 10.042623 10.138063 9.111296 7.850409 32 H 8.859812 9.423017 9.178434 8.326389 7.691750 33 H 8.965875 10.018759 10.224566 9.407307 8.281569 34 H 5.161876 6.039035 5.864700 4.735505 3.559290 35 H 6.795800 8.059342 8.379485 7.516660 6.144852 36 H 2.916143 4.237656 5.263264 5.278213 4.283551 37 H 1.081002 2.127646 3.379901 3.861484 3.391662 38 H 2.141451 1.080256 2.149756 3.396617 3.861687 39 H 3.860971 3.396955 2.148863 1.080315 2.142152 40 H 3.384470 3.861223 3.385782 2.138433 1.079797 41 H 8.297472 9.103398 8.738234 7.465160 6.467998 42 H 11.891448 12.903209 12.758009 11.564088 10.430501 43 H 10.972656 12.136869 12.263513 11.238015 9.974246 44 H 6.688027 7.863574 8.214860 7.471915 6.225715 45 H 5.276177 6.330569 6.569916 5.821068 4.656944 46 H 6.378099 7.351728 7.219082 6.058849 4.838089 47 H 6.761569 7.902693 8.040247 7.066856 5.765448 48 H 7.788490 8.875655 8.857939 7.737320 6.466809 26 27 28 29 30 26 C 0.000000 27 C 1.390843 0.000000 28 C 2.398656 1.382612 0.000000 29 C 2.816027 2.424465 1.382412 0.000000 30 C 2.437074 2.783414 2.377692 1.387731 0.000000 31 C 1.389658 2.373258 2.711950 2.385199 1.380110 32 H 5.183495 5.182828 5.782360 6.348297 6.342705 33 H 3.340238 4.224859 4.646636 4.370500 3.508223 34 H 3.183016 3.590407 4.972396 5.854282 5.615973 35 H 2.705439 3.936474 4.874058 4.942966 4.030483 36 H 7.235968 8.264005 9.534047 9.935016 9.104295 37 H 8.304200 9.142911 10.501426 11.113281 10.441476 38 H 10.027494 10.649640 12.032242 12.824587 12.320965 39 H 8.147534 8.229557 9.529037 10.638373 10.582109 40 H 5.892441 6.152751 7.500107 8.492489 8.311952 41 H 2.140567 1.078112 2.142557 3.396468 3.861432 42 H 3.895370 3.394929 2.139103 1.079619 2.158967 43 H 3.399962 3.862727 3.372343 2.159775 1.079916 44 H 2.887010 4.182730 5.160534 5.220507 4.249728 45 H 3.444928 4.433608 5.670267 6.125476 5.453000 46 H 3.359183 3.616829 4.722792 5.487913 5.324352 47 H 3.998258 4.617604 5.529447 5.916084 5.449252 48 H 2.664537 3.043435 3.801000 4.218031 3.951747 31 32 33 34 35 31 C 0.000000 32 H 5.784928 0.000000 33 H 2.897888 4.150035 0.000000 34 H 4.418031 5.319475 5.200113 0.000000 35 H 2.795799 7.020207 4.412448 3.510863 0.000000 36 H 7.755274 9.303813 8.052709 5.284456 5.196719 37 H 9.066084 9.275682 9.017927 5.699309 6.814724 38 H 10.967980 10.217529 10.811877 7.063299 8.930254 39 H 9.418686 8.366563 9.793590 5.001660 8.048072 40 H 7.106833 7.202850 7.770116 2.753669 5.593353 41 H 3.357589 5.080160 4.917397 3.149792 4.415068 42 H 3.376613 7.039594 5.143385 6.903033 5.941015 43 H 2.128566 7.028483 3.755591 6.533559 4.520536 44 H 2.960267 5.149505 2.562769 3.526832 2.457737 45 H 4.132077 4.662042 3.720873 2.376759 3.251338 46 H 4.351159 7.430380 6.361095 2.581166 3.053565 47 H 4.501221 8.586115 6.690167 3.872758 2.513861 48 H 3.199961 7.619248 5.749622 3.675968 2.478449 36 37 38 39 40 36 H 0.000000 37 H 2.283529 0.000000 38 H 4.694988 2.453448 0.000000 39 H 6.291110 4.941749 4.287089 0.000000 40 H 4.752823 4.282705 4.941461 2.469766 0.000000 41 H 8.189367 8.841181 10.147766 7.409345 5.483207 42 H 10.990034 12.191783 13.895920 11.621786 9.513967 43 H 9.595161 11.060936 13.042082 11.528004 9.219982 44 H 5.530439 6.675782 8.660048 8.024362 5.823719 45 H 4.820596 5.442222 7.169103 6.360978 4.323197 46 H 5.807044 6.822091 8.376489 6.278662 3.953189 47 H 5.430801 6.959982 8.834548 7.472893 5.096813 48 H 6.718917 8.081143 9.867302 7.989637 5.618390 41 42 43 44 45 41 H 0.000000 42 H 4.275929 0.000000 43 H 4.940800 2.519933 0.000000 44 H 4.640669 6.229934 4.702389 0.000000 45 H 4.474394 7.182397 6.118840 1.768791 0.000000 46 H 3.382024 6.440491 6.187210 4.648653 4.319715 47 H 4.731608 6.820513 6.074859 4.775411 4.899776 48 H 3.324452 5.108102 4.707135 4.427836 4.770884 46 47 48 46 H 0.000000 47 H 1.770494 0.000000 48 H 1.767593 1.767883 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393420 0.0703520 0.0656438 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.7054978979 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.6656753524 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65150.chk" B after Tr= -0.000028 -0.000019 0.000025 Rot= 1.000000 0.000001 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 3.12D-15 for 1305 831. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 2.62D-15 for 1305 831. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54787844 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 -0.000000293 0.000000513 -0.000000573 2 9 0.000001002 0.000001051 0.000000243 3 9 0.000001061 0.000000742 0.000000413 4 8 0.000000132 -0.000000052 0.000000128 5 7 0.000000688 0.000000135 0.000000723 6 7 0.000000789 -0.000000558 0.000000844 7 7 0.000001316 -0.000000249 0.000001202 8 7 -0.000000513 -0.000000016 -0.000000400 9 7 -0.000002091 -0.000002223 -0.000000518 10 6 0.000000959 -0.000000504 0.000001312 11 6 0.000000978 -0.000000004 0.000001033 12 6 0.000000474 -0.000000022 0.000000319 13 6 0.000000290 0.000000567 0.000000093 14 6 0.000000155 0.000000581 -0.000000325 15 6 -0.000000036 0.000000883 -0.000000482 16 6 -0.000000177 0.000000322 -0.000000405 17 6 -0.000000673 0.000000069 -0.000000641 18 6 -0.000000743 -0.000000263 -0.000000518 19 6 -0.000002004 -0.000001992 -0.000000661 20 6 -0.000001016 -0.000000670 -0.000000483 21 6 -0.000001213 -0.000000914 -0.000000580 22 6 -0.000001357 -0.000001385 -0.000000645 23 6 -0.000001609 -0.000001430 -0.000000461 24 6 -0.000001426 -0.000001252 -0.000000381 25 6 -0.000001038 -0.000000923 -0.000000442 26 6 0.000000732 0.000000583 0.000000202 27 6 0.000000719 0.000000534 0.000000292 28 6 0.000000857 0.000000904 0.000000463 29 6 0.000001370 0.000001163 0.000000435 30 6 0.000001306 0.000001227 0.000000437 31 6 0.000000913 0.000001019 0.000000280 32 1 0.000001016 -0.000000816 0.000001414 33 1 0.000001332 0.000000457 0.000000922 34 1 -0.000000141 -0.000000118 -0.000000074 35 1 0.000000289 0.000000896 -0.000000264 36 1 -0.000000824 -0.000000068 -0.000000718 37 1 -0.000001216 -0.000000740 -0.000000623 38 1 -0.000001690 -0.000001507 -0.000000652 39 1 -0.000001438 -0.000001393 -0.000000412 40 1 -0.000000929 -0.000000654 -0.000000442 41 1 0.000000453 0.000000321 0.000000241 42 1 0.000001540 0.000001383 0.000000570 43 1 0.000001508 0.000001523 0.000000469 44 1 0.000000607 0.000000368 0.000000313 45 1 0.000000242 -0.000000125 0.000000284 46 1 -0.000000269 0.000000568 -0.000000592 47 1 -0.000000244 0.000001028 -0.000000839 48 1 0.000000208 0.000001043 -0.000000501 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002223 RMS 0.000000861 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 0.000000034 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= -2.96D-11 DEPred=-2.63D-11 R= 1.12D+00 Trust test= 1.12D+00 RLast= 1.59D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00173 0.00196 0.00310 0.00371 0.00691 Eigenvalues --- 0.00860 0.01142 0.01376 0.01700 0.01776 Eigenvalues --- 0.01839 0.01878 0.01945 0.02113 0.02127 Eigenvalues --- 0.02183 0.02194 0.02222 0.02231 0.02237 Eigenvalues --- 0.02247 0.02257 0.02267 0.02281 0.02296 Eigenvalues --- 0.02310 0.02319 0.02320 0.02335 0.02404 Eigenvalues --- 0.02503 0.02589 0.02658 0.03770 0.04565 Eigenvalues --- 0.04861 0.05001 0.05392 0.05463 0.05590 Eigenvalues --- 0.05706 0.06019 0.06601 0.06758 0.07133 Eigenvalues --- 0.07617 0.08081 0.08322 0.09526 0.12798 Eigenvalues --- 0.15292 0.15551 0.15887 0.15922 0.15996 Eigenvalues --- 0.16001 0.16001 0.16003 0.16006 0.16021 Eigenvalues --- 0.16031 0.16130 0.16233 0.16700 0.17182 Eigenvalues --- 0.19021 0.19625 0.20968 0.22059 0.22245 Eigenvalues --- 0.22712 0.23006 0.23139 0.23777 0.24111 Eigenvalues --- 0.24488 0.24647 0.24897 0.25001 0.25008 Eigenvalues --- 0.25607 0.25786 0.26023 0.26425 0.27438 Eigenvalues --- 0.29720 0.29863 0.30634 0.30965 0.32535 Eigenvalues --- 0.33769 0.34294 0.34803 0.34988 0.35047 Eigenvalues --- 0.35136 0.35329 0.35526 0.35894 0.35955 Eigenvalues --- 0.35992 0.36022 0.36034 0.36084 0.36179 Eigenvalues --- 0.36504 0.36575 0.36637 0.37341 0.38356 Eigenvalues --- 0.39233 0.41306 0.41933 0.42929 0.43212 Eigenvalues --- 0.43499 0.44250 0.46140 0.46472 0.47200 Eigenvalues --- 0.47266 0.47540 0.48007 0.48353 0.48635 Eigenvalues --- 0.48856 0.50051 0.51082 0.52332 0.52822 Eigenvalues --- 0.53079 0.53695 0.54955 0.56202 0.60955 Eigenvalues --- 0.64658 0.68365 1.29424 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 241 240 239 238 237 236 235 234 233 232 RFO step: Lambda=-1.80996003D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72891029D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003597 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27545 0.00000 0.00000 0.00000 0.00000 3.27545 R2 3.23734 0.00000 0.00000 0.00000 0.00000 3.23734 R3 2.56532 -0.00000 0.00000 -0.00000 -0.00000 2.56532 R4 2.53478 0.00000 0.00000 0.00000 0.00000 2.53478 R5 2.65006 0.00000 0.00000 0.00000 0.00000 2.65006 R6 1.83392 -0.00000 0.00000 -0.00000 -0.00000 1.83392 R7 2.54774 0.00000 0.00000 0.00000 0.00000 2.54775 R8 2.54093 -0.00000 0.00000 -0.00000 -0.00000 2.54093 R9 2.72097 0.00000 0.00000 0.00000 0.00000 2.72097 R10 2.49165 -0.00000 0.00000 -0.00000 -0.00000 2.49165 R11 2.56303 0.00000 0.00000 -0.00000 -0.00000 2.56303 R12 2.48691 0.00000 0.00000 0.00000 0.00000 2.48691 R13 2.45779 -0.00000 0.00000 0.00000 0.00000 2.45779 R14 2.60049 -0.00000 0.00000 -0.00000 -0.00000 2.60049 R15 2.18994 -0.00000 0.00000 -0.00000 -0.00000 2.18994 R16 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R17 2.03596 -0.00000 0.00000 -0.00000 -0.00000 2.03596 R18 2.92436 -0.00000 0.00000 -0.00000 -0.00000 2.92436 R19 2.05397 0.00000 0.00000 0.00000 0.00000 2.05397 R20 2.05527 -0.00000 0.00000 0.00000 0.00000 2.05527 R21 2.95011 0.00000 0.00000 0.00000 0.00000 2.95011 R22 2.86655 -0.00000 0.00000 -0.00000 -0.00000 2.86655 R23 2.88940 -0.00000 0.00000 -0.00000 -0.00000 2.88940 R24 2.83308 0.00000 0.00000 -0.00000 -0.00000 2.83308 R25 2.06002 0.00000 0.00000 0.00000 0.00000 2.06002 R26 2.05621 -0.00000 0.00000 -0.00000 -0.00000 2.05621 R27 2.05719 0.00000 0.00000 0.00000 0.00000 2.05719 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58350 -0.00000 0.00000 -0.00000 -0.00000 2.58350 R30 2.03345 0.00000 0.00000 0.00000 0.00000 2.03345 R31 2.77062 -0.00000 0.00000 -0.00000 -0.00000 2.77062 R32 2.69818 -0.00000 0.00000 -0.00000 -0.00000 2.69818 R33 2.64210 -0.00000 0.00000 -0.00000 -0.00000 2.64210 R34 2.64100 -0.00000 0.00000 -0.00000 -0.00000 2.64100 R35 2.61008 -0.00000 0.00000 0.00000 0.00000 2.61008 R36 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 R37 2.64216 -0.00000 0.00000 -0.00000 -0.00000 2.64216 R38 2.04139 -0.00000 0.00000 -0.00000 -0.00000 2.04139 R39 2.63992 -0.00000 0.00000 -0.00000 -0.00000 2.63992 R40 2.61246 -0.00000 0.00000 -0.00000 -0.00000 2.61246 R41 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R42 2.04052 0.00000 0.00000 0.00000 0.00000 2.04052 R43 2.62831 -0.00000 0.00000 -0.00000 -0.00000 2.62831 R44 2.62607 0.00000 0.00000 0.00000 0.00000 2.62607 R45 2.61276 -0.00000 0.00000 -0.00000 -0.00000 2.61276 R46 2.03734 -0.00000 0.00000 -0.00000 -0.00000 2.03734 R47 2.61238 -0.00000 0.00000 -0.00000 -0.00000 2.61238 R48 2.62243 0.00000 0.00000 0.00000 0.00000 2.62243 R49 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60803 -0.00000 0.00000 -0.00000 -0.00000 2.60803 R51 2.04074 0.00000 0.00000 0.00000 0.00000 2.04075 A1 1.56128 0.00000 0.00000 0.00000 0.00000 1.56128 A2 1.86094 -0.00000 0.00000 0.00000 0.00000 1.86094 A3 1.91584 0.00000 0.00000 0.00000 0.00000 1.91584 A4 2.12337 -0.00000 0.00000 -0.00000 -0.00000 2.12337 A5 2.24138 -0.00000 0.00000 -0.00000 -0.00000 2.24138 A6 1.78269 -0.00000 0.00000 -0.00000 -0.00000 1.78269 A7 1.78443 0.00000 0.00000 0.00000 0.00000 1.78443 A8 1.95915 0.00000 0.00000 -0.00000 -0.00000 1.95915 A9 2.01394 -0.00000 0.00000 0.00000 0.00000 2.01394 A10 2.12032 0.00000 0.00000 0.00000 0.00000 2.12032 A11 2.14890 0.00000 0.00000 -0.00000 -0.00000 2.14890 A12 1.92785 -0.00000 0.00000 -0.00000 -0.00000 1.92785 A13 2.13772 0.00000 0.00000 0.00000 0.00000 2.13772 A14 2.21756 -0.00000 0.00000 -0.00000 -0.00000 2.21756 A15 1.97336 0.00000 0.00000 0.00000 0.00000 1.97336 A16 1.88252 -0.00000 0.00000 -0.00000 -0.00000 1.88252 A17 1.88178 -0.00000 0.00000 -0.00000 -0.00000 1.88178 A18 1.92858 -0.00000 0.00000 -0.00000 -0.00000 1.92858 A19 1.89594 0.00000 0.00000 -0.00000 -0.00000 1.89594 A20 1.90001 0.00000 0.00000 0.00000 0.00000 1.90001 A21 1.91750 0.00000 0.00000 -0.00000 -0.00000 1.91750 A22 1.92777 0.00000 0.00000 -0.00000 -0.00000 1.92777 A23 1.86460 -0.00000 0.00000 0.00000 0.00000 1.86460 A24 1.90196 -0.00000 0.00000 -0.00000 -0.00000 1.90196 A25 1.93874 0.00000 0.00000 0.00000 0.00000 1.93874 A26 1.91326 0.00000 0.00000 0.00000 0.00000 1.91326 A27 1.93988 0.00000 0.00000 -0.00000 -0.00000 1.93988 A28 1.91813 -0.00000 0.00000 -0.00000 -0.00000 1.91813 A29 1.87935 -0.00000 0.00000 0.00000 0.00000 1.87935 A30 1.91655 -0.00000 0.00000 0.00000 0.00000 1.91655 A31 1.91307 0.00000 0.00000 0.00000 0.00000 1.91307 A32 1.89601 0.00000 0.00000 0.00000 0.00000 1.89601 A33 1.91589 0.00000 0.00000 0.00000 0.00000 1.91589 A34 1.92905 -0.00000 0.00000 -0.00000 -0.00000 1.92905 A35 1.92775 0.00000 0.00000 0.00000 0.00000 1.92775 A36 1.89987 -0.00000 0.00000 -0.00000 -0.00000 1.89987 A37 1.89543 -0.00000 0.00000 -0.00000 -0.00000 1.89542 A38 1.89522 -0.00000 0.00000 0.00000 0.00000 1.89522 A39 1.98525 -0.00000 0.00000 0.00000 0.00000 1.98525 A40 2.14614 0.00000 0.00000 0.00000 0.00000 2.14614 A41 2.15178 -0.00000 0.00000 -0.00000 -0.00000 2.15178 A42 1.92914 -0.00000 0.00000 -0.00000 -0.00000 1.92914 A43 2.10859 0.00000 0.00000 0.00000 0.00000 2.10859 A44 2.24521 -0.00000 0.00000 -0.00000 -0.00000 2.24521 A45 1.98990 0.00000 0.00000 0.00000 0.00000 1.98991 A46 2.08527 0.00000 0.00000 0.00000 0.00000 2.08527 A47 2.20796 -0.00000 0.00000 -0.00000 -0.00000 2.20796 A48 2.11620 -0.00000 0.00000 -0.00000 -0.00000 2.11620 A49 2.09149 0.00000 0.00000 -0.00000 -0.00000 2.09149 A50 2.07549 0.00000 0.00000 0.00000 0.00000 2.07549 A51 2.10841 -0.00000 0.00000 -0.00000 -0.00000 2.10840 A52 2.09659 -0.00000 0.00000 -0.00000 -0.00000 2.09659 A53 2.07805 0.00000 0.00000 0.00000 0.00000 2.07806 A54 2.09106 0.00000 0.00000 -0.00000 -0.00000 2.09106 A55 2.10181 -0.00000 0.00000 0.00000 0.00000 2.10181 A56 2.09028 0.00000 0.00000 0.00000 0.00000 2.09028 A57 2.09400 0.00000 0.00000 0.00000 0.00000 2.09400 A58 2.09695 -0.00000 0.00000 -0.00000 -0.00000 2.09695 A59 2.09222 0.00000 0.00000 0.00000 0.00000 2.09223 A60 2.09169 0.00000 0.00000 -0.00000 -0.00000 2.09169 A61 2.09049 -0.00000 0.00000 -0.00000 -0.00000 2.09049 A62 2.10100 -0.00000 0.00000 0.00000 0.00000 2.10100 A63 2.10747 -0.00000 0.00000 -0.00000 -0.00000 2.10747 A64 2.08015 -0.00000 0.00000 -0.00000 -0.00000 2.08015 A65 2.09555 0.00000 0.00000 0.00000 0.00000 2.09555 A66 2.10180 0.00000 0.00000 0.00000 0.00000 2.10181 A67 2.13590 -0.00000 0.00000 -0.00000 -0.00000 2.13590 A68 2.04547 0.00000 0.00000 0.00000 0.00000 2.04547 A69 2.08975 -0.00000 0.00000 -0.00000 -0.00000 2.08975 A70 2.08893 0.00000 0.00000 0.00000 0.00000 2.08893 A71 2.10449 0.00000 0.00000 0.00000 0.00000 2.10449 A72 2.07042 -0.00000 0.00000 -0.00000 -0.00000 2.07042 A73 2.07429 -0.00000 0.00000 -0.00000 -0.00000 2.07429 A74 2.13847 0.00000 0.00000 0.00000 0.00000 2.13847 A75 2.06400 -0.00000 0.00000 -0.00000 -0.00000 2.06400 A76 2.09697 0.00000 0.00000 0.00000 0.00000 2.09697 A77 2.12219 0.00000 0.00000 0.00000 0.00000 2.12219 A78 2.07743 0.00000 0.00000 0.00000 0.00000 2.07743 A79 2.12314 0.00000 0.00000 0.00000 0.00000 2.12314 A80 2.08261 -0.00000 0.00000 -0.00000 -0.00000 2.08261 A81 2.07537 -0.00000 0.00000 -0.00000 -0.00000 2.07537 A82 2.05636 0.00000 0.00000 0.00000 0.00000 2.05636 A83 2.15123 -0.00000 0.00000 -0.00000 -0.00000 2.15123 A84 3.14006 -0.00000 0.00000 -0.00000 -0.00000 3.14006 A85 3.14322 -0.00000 0.00000 -0.00000 -0.00000 3.14321 D1 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00011 D2 3.13485 0.00000 0.00000 0.00001 0.00001 3.13486 D3 0.00582 -0.00000 0.00000 -0.00000 -0.00000 0.00582 D4 -3.11403 -0.00000 0.00000 0.00000 0.00000 -3.11403 D5 1.19292 -0.00000 0.00000 0.00000 0.00000 1.19292 D6 -0.90578 0.00000 0.00000 0.00000 0.00000 -0.90578 D7 -2.98557 0.00000 0.00000 0.00000 0.00000 -2.98556 D8 0.00637 0.00000 0.00000 0.00000 0.00000 0.00637 D9 3.07666 0.00000 0.00000 -0.00000 -0.00000 3.07665 D10 -0.00848 0.00000 0.00000 -0.00000 -0.00000 -0.00848 D11 -3.13962 -0.00000 0.00000 -0.00000 -0.00000 -3.13962 D12 -3.07259 0.00000 0.00000 0.00000 0.00000 -3.07259 D13 0.07945 0.00000 0.00000 0.00000 0.00000 0.07945 D14 -1.38410 -0.00000 0.00000 0.00000 0.00000 -1.38410 D15 2.76128 0.00000 0.00000 0.00000 0.00000 2.76128 D16 0.71209 0.00000 0.00000 0.00000 0.00000 0.71209 D17 1.67181 -0.00000 0.00000 -0.00000 -0.00000 1.67180 D18 -0.46600 -0.00000 0.00000 -0.00000 -0.00000 -0.46600 D19 -2.51518 -0.00000 0.00000 -0.00000 -0.00000 -2.51519 D20 -0.00246 -0.00000 0.00000 -0.00000 -0.00000 -0.00246 D21 3.13093 -0.00000 0.00000 -0.00000 -0.00000 3.13092 D22 -0.00239 0.00000 0.00000 0.00000 0.00000 -0.00238 D23 -3.13562 0.00000 0.00000 0.00000 0.00000 -3.13562 D24 0.00638 -0.00000 0.00000 -0.00000 -0.00000 0.00638 D25 3.13693 -0.00000 0.00000 -0.00000 -0.00000 3.13693 D26 -0.00567 -0.00000 0.00000 -0.00000 -0.00000 -0.00567 D27 -3.14060 -0.00000 0.00000 -0.00001 -0.00001 -3.14061 D28 0.01041 -0.00000 0.00000 0.00000 0.00000 0.01041 D29 -3.14120 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-0.00000 -0.00302 D121 3.11986 -0.00000 0.00000 -0.00000 -0.00000 3.11986 D122 0.00151 -0.00000 0.00000 -0.00000 -0.00000 0.00151 D123 -0.01739 -0.00000 0.00000 -0.00000 -0.00000 -0.01739 D124 -3.13574 0.00000 0.00000 0.00000 0.00000 -3.13574 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000227 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-1.181474D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901146 8.086289 6.690735 2 9 0 -1.728373 11.014377 3.034126 3 9 0 2.309239 9.219950 -0.088453 4 8 0 1.183026 8.321563 4.465792 5 7 0 1.082098 11.276537 4.991514 6 7 0 2.353295 11.065672 5.388075 7 7 0 2.189104 12.999842 4.228911 8 7 0 -0.473190 7.322535 6.508627 9 7 0 3.562754 4.012986 12.045124 10 6 0 2.973040 12.125796 4.907902 11 6 0 1.006459 12.426898 4.299481 12 6 0 0.044183 10.308589 5.234526 13 6 0 0.064050 9.132852 4.228538 14 6 0 -1.251566 8.307415 4.386442 15 6 0 -1.243528 7.077577 3.477986 16 6 0 -1.419507 7.883120 5.814509 17 6 0 -2.169786 7.365903 8.062214 18 6 0 -0.873567 7.026031 7.791394 19 6 0 2.812858 4.525967 11.325764 20 6 0 0.072006 6.389151 8.713280 21 6 0 -0.186720 6.321769 10.085616 22 6 0 0.705732 5.710501 10.944440 23 6 0 1.886738 5.156820 10.440905 24 6 0 2.159049 5.224987 9.072413 25 6 0 1.257271 5.835915 8.221091 26 6 0 0.181201 9.636756 2.802573 27 6 0 1.215633 9.197576 1.983112 28 6 0 1.303586 9.659263 0.682834 29 6 0 0.394442 10.553038 0.148337 30 6 0 -0.638785 11.002662 0.958323 31 6 0 -0.723227 10.538854 2.255418 32 1 0 4.028614 12.277126 5.059666 33 1 0 0.081375 12.794391 3.887263 34 1 0 1.035050 7.887701 5.321172 35 1 0 -2.084294 8.956768 4.115791 36 1 0 -2.728242 7.215783 8.969677 37 1 0 -1.085703 6.764879 10.490644 38 1 0 0.501066 5.664451 12.004130 39 1 0 3.072584 4.797637 8.685237 40 1 0 1.460708 5.884160 7.161729 41 1 0 1.945493 8.504573 2.369605 42 1 0 0.500683 10.889587 -0.871968 43 1 0 -1.373831 11.707985 0.599931 44 1 0 -0.910525 10.826672 5.195702 45 1 0 0.187952 9.910935 6.236566 46 1 0 -0.383975 6.452758 3.711922 47 1 0 -2.151508 6.493591 3.618073 48 1 0 -1.181176 7.376824 2.433268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829067 0.000000 3 F 8.625004 5.410432 0.000000 4 O 4.656844 4.216297 4.776673 0.000000 5 N 5.378779 3.434944 5.616181 3.003072 0.000000 6 N 6.179223 4.712082 5.779359 3.122542 1.348209 7 N 7.490944 4.551506 5.739481 4.791096 2.185591 8 N 2.551755 5.222772 7.406994 2.813234 4.511617 9 N 9.329699 12.578298 13.263011 9.037324 10.424310 10 C 7.348617 5.181657 5.817915 4.227504 2.074583 11 C 6.310972 3.328009 5.588892 4.112494 1.344604 12 C 3.966627 2.912362 5.886402 2.415820 1.439876 13 C 3.993757 2.859988 4.866710 1.402351 2.492777 14 C 2.842495 3.063290 5.791091 2.435926 3.824628 15 C 3.753259 3.991301 5.470960 2.900247 5.032948 16 C 1.733293 4.198893 7.108841 2.963857 4.295419 17 C 1.713126 6.227992 9.483276 5.008881 5.941128 18 C 2.539030 6.266514 8.776988 4.119176 5.452592 19 C 8.173692 11.466190 12.351982 8.007629 9.417455 20 C 3.976255 7.542338 9.512577 4.796846 6.225622 21 C 4.691147 8.609343 10.869266 6.120278 7.218692 22 C 6.062008 9.830007 11.688122 7.001309 8.158415 23 C 6.750511 10.111399 11.294021 6.797999 8.233727 24 C 6.282118 9.224424 9.995186 5.635810 7.377995 25 C 4.969769 7.914237 9.033651 4.504024 6.329394 26 C 5.198329 2.365994 3.613904 2.345141 2.879576 27 C 6.351735 3.615600 2.342618 2.632899 3.659288 28 C 7.499926 4.069113 1.341349 4.014318 4.607533 29 C 7.729729 3.612056 2.345132 4.923592 4.944965 30 C 6.817922 2.344418 3.600645 4.775942 4.393526 31 C 5.516379 1.357507 4.053282 3.665506 3.359999 32 H 8.261058 6.232194 6.229423 4.908821 3.112520 33 H 6.238679 2.677961 5.791919 4.642685 2.127134 34 H 4.172384 4.758486 5.715110 0.970468 3.405157 35 H 2.838189 2.351687 6.086712 3.346845 4.021723 36 H 2.445660 7.117571 10.556638 6.066774 6.843551 37 H 4.413759 8.606446 11.378501 6.623386 7.436051 38 H 6.758144 10.679564 12.733485 8.021961 9.000550 39 H 7.104838 9.676368 9.854805 5.813106 7.718923 40 H 4.908868 7.316179 8.025748 3.645013 5.825025 41 H 6.506692 4.498666 2.585754 2.238046 3.911987 42 H 8.753594 4.499093 2.583111 5.962552 5.904930 43 H 7.248949 2.555797 4.497688 5.740231 5.050122 44 H 3.702351 2.318732 6.393022 3.345339 2.052953 45 H 3.616370 3.891723 6.706950 2.579131 2.052930 46 H 4.228227 4.803663 5.417896 2.552694 5.201496 47 H 3.541171 4.577941 6.408559 3.896053 5.934569 48 H 4.646253 3.727231 4.683928 3.257781 5.184090 6 7 8 9 10 6 N 0.000000 7 N 2.260892 0.000000 8 N 4.822420 6.672087 0.000000 9 N 9.773407 11.989316 7.608860 0.000000 10 C 1.318526 1.356297 6.124552 10.821524 0.000000 11 C 2.202711 1.316015 5.755364 11.718513 2.080451 12 C 2.434902 3.585358 3.287481 9.919637 3.462243 13 C 3.212626 4.412422 2.960521 9.977624 4.228649 14 C 4.648255 5.820816 2.465670 10.013751 5.718325 15 C 5.700042 6.886224 3.136592 10.290186 6.731168 16 C 4.954242 6.458873 1.300604 8.866873 6.173872 17 C 6.426319 8.089216 2.300859 7.743877 7.684720 18 C 5.701516 7.599846 1.376120 6.844969 7.008460 19 C 8.845061 11.070726 6.467125 1.158867 9.948468 20 C 6.175040 8.263952 2.455389 5.378910 7.470340 21 C 7.143052 9.194684 3.725379 4.819616 8.395209 22 C 7.890850 10.021637 4.864663 3.500805 9.095959 23 C 7.788666 10.009661 5.071725 2.586678 8.964419 24 C 6.908378 9.160174 4.231002 3.503762 8.101042 25 C 6.047943 8.253949 2.852554 4.823023 7.313254 26 C 3.666690 4.168508 4.417996 11.335186 4.292097 27 C 4.046953 4.522000 5.181524 11.559975 4.496370 28 C 5.021869 4.951593 6.523581 12.887433 5.169339 29 C 5.617361 5.085149 7.186252 13.940732 5.637038 30 C 5.345953 4.762608 6.661579 13.763199 5.468627 31 C 4.422223 4.293345 5.338259 12.521778 4.818344 32 H 2.093362 2.143891 6.849357 10.830958 1.077111 33 H 3.225295 2.145101 6.092644 12.481337 3.138543 34 H 3.441184 5.353397 2.001063 8.161754 4.678466 35 H 5.075271 5.883976 3.315425 10.918079 6.020532 36 H 7.312423 8.950447 3.339673 7.700189 8.550488 37 H 7.507312 9.423822 4.067260 5.621163 8.739555 38 H 8.739344 10.821806 5.822282 3.478930 9.910403 39 H 7.118773 9.376330 4.866750 3.484937 8.245003 40 H 5.548931 7.730777 2.497084 5.636261 6.806240 41 H 3.979535 4.870710 4.937484 10.789141 4.540051 42 H 6.530797 5.772600 8.255028 14.950425 6.406845 43 H 6.101667 5.247179 7.413233 14.648390 6.134204 44 H 3.278208 3.907052 3.767494 10.646649 4.105195 45 H 2.596549 4.192450 2.685319 8.939488 3.798378 46 H 5.619707 7.053532 2.930193 9.537894 6.699498 47 H 6.658084 7.845084 3.443719 10.479570 7.723107 48 H 5.901776 6.797165 4.136756 11.234236 6.777466 11 12 13 14 15 11 C 0.000000 12 C 2.507492 0.000000 13 C 3.426939 1.547503 0.000000 14 C 4.698551 2.530397 1.561129 0.000000 15 C 5.861104 3.896547 2.548969 1.529006 0.000000 16 C 5.369035 2.891655 2.505609 1.499202 2.477742 17 C 7.061187 4.642939 4.775899 3.903956 4.685748 18 C 6.700546 4.260871 4.244027 3.657667 4.329551 19 C 10.726437 8.843498 8.896627 8.886680 9.195249 20 C 7.537188 5.240657 5.257458 4.914581 5.441770 21 C 8.495625 6.283401 6.501573 6.128399 6.734157 22 C 9.452825 7.360922 7.564892 7.319994 7.836864 23 C 9.557511 7.552623 7.597667 7.512105 7.872110 24 C 8.716471 6.711560 6.566853 6.564448 6.804941 25 C 7.673525 5.513253 5.313573 5.206449 5.503886 26 C 3.272106 2.526763 1.516911 2.515673 3.005900 27 C 3.979678 3.630198 2.524335 3.557450 3.574425 28 C 4.563796 4.767140 3.792832 4.698192 4.578839 29 C 4.595423 5.104092 4.332911 5.070867 5.084126 30 C 3.987307 4.385670 3.832032 4.403618 4.703266 31 C 3.276388 3.084968 2.547517 3.130451 3.707536 32 H 3.119893 4.447628 5.127865 6.640190 7.571823 33 H 1.077384 2.827669 3.677450 4.707320 5.882588 34 H 4.652846 2.617255 1.920181 2.505692 3.040651 35 H 4.650624 2.758515 2.158494 1.090114 2.155236 36 H 7.931862 5.585977 5.826701 4.937436 5.690531 37 H 8.646739 6.439044 6.792879 6.298270 7.021400 38 H 10.263904 8.222183 8.525294 8.251433 8.816783 39 H 9.039323 7.172810 6.907065 7.035372 7.137395 40 H 7.155853 5.029535 4.594373 4.575021 4.723039 41 H 4.471112 3.882941 2.718491 3.785193 3.665335 42 H 5.418766 6.151035 5.412202 6.114644 6.041175 43 H 4.457498 5.044655 4.676066 5.090824 5.453518 44 H 2.653067 1.086915 2.180419 2.667933 4.137288 45 H 3.279074 1.087603 2.157068 2.840149 4.205569 46 H 6.161889 4.167622 2.765957 2.155793 1.088097 47 H 6.755827 4.689157 3.499580 2.165697 1.088619 48 H 5.811346 4.236012 2.803072 2.164681 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.425410 0.000000 18 C 2.222774 1.367128 0.000000 19 C 7.717339 6.598692 5.686108 0.000000 20 C 3.586004 2.530526 1.466151 4.220047 0.000000 21 C 4.711681 3.019424 2.496237 3.709493 1.398137 22 C 5.962642 4.395018 3.763842 2.447143 2.416661 23 C 6.306149 5.195537 4.258303 1.427813 2.792236 24 C 5.521383 4.933845 3.752536 2.448201 2.416609 25 C 4.140993 3.756437 2.478202 3.711443 1.397559 26 C 3.835266 6.192555 5.728591 10.280592 6.745022 27 C 4.832324 7.195246 6.543432 10.566939 7.381753 28 C 6.074867 8.472253 7.887049 11.912204 8.757767 29 C 6.521071 8.908565 8.512575 12.927072 9.528911 30 C 5.824398 8.126207 7.909461 12.702175 9.051467 31 C 4.494981 6.773406 6.558167 11.442460 7.717279 32 H 7.039822 8.459052 7.685552 10.041041 7.979466 33 H 5.485208 7.208774 7.030514 11.452473 8.019827 34 H 2.503648 4.249301 3.238409 7.107530 3.831384 35 H 2.116673 4.255869 4.324773 9.777414 5.690272 36 H 3.480404 1.076056 2.205487 6.594699 2.930947 37 H 4.819557 2.726488 2.720138 4.572629 2.154179 38 H 6.850000 5.056391 4.635802 2.664716 3.396907 39 H 6.159559 5.870825 4.619178 2.667142 3.396641 40 H 3.755860 4.023298 2.673797 4.583905 2.142620 41 H 4.855594 7.116031 6.287208 9.838416 6.944579 42 H 7.578585 9.968319 9.584857 13.950860 10.597861 43 H 6.467109 8.670230 8.595818 13.570307 9.808510 44 H 3.050653 4.666857 4.602592 9.546734 5.747200 45 H 2.621848 3.920345 3.444849 7.860531 4.307031 46 H 2.745749 4.790407 4.148546 8.479556 5.022504 47 H 2.700175 4.528979 4.396957 9.376832 5.560221 48 H 3.427234 5.715112 5.378401 10.156583 6.479546 21 22 23 24 25 21 C 0.000000 22 C 1.381194 0.000000 23 C 2.404696 1.398172 0.000000 24 C 2.780672 2.419160 1.396987 0.000000 25 C 2.407824 2.781466 2.405197 1.382456 0.000000 26 C 8.010445 9.054314 9.017916 7.917479 6.705569 27 C 8.711339 9.629386 9.397465 8.181056 7.086246 28 C 10.088221 11.011390 10.762529 9.527836 8.452542 29 C 10.816233 11.836507 11.716786 10.542347 9.389626 30 C 10.267551 11.381442 11.422412 10.346393 9.112524 31 C 8.909750 10.042610 10.138067 9.111317 7.850430 32 H 8.859768 9.422985 9.178460 8.326468 7.691823 33 H 8.965841 10.018736 10.224581 9.407358 8.281617 34 H 5.161860 6.039022 5.864704 4.735528 3.559317 35 H 6.795795 8.059339 8.379485 7.516665 6.144857 36 H 2.916148 4.237657 5.263258 5.278203 4.283541 37 H 1.081002 2.127648 3.379902 3.861484 3.391662 38 H 2.141451 1.080256 2.149756 3.396617 3.861688 39 H 3.860971 3.396955 2.148863 1.080315 2.142152 40 H 3.384470 3.861224 3.385782 2.138434 1.079798 41 H 8.297457 9.103386 8.738238 7.465181 6.468020 42 H 11.891432 12.903197 12.758012 11.564108 10.430521 43 H 10.972638 12.136855 12.263517 11.238036 9.974266 44 H 6.687998 7.863554 8.214869 7.471950 6.225751 45 H 5.276143 6.330546 6.569928 5.821113 4.656991 46 H 6.378091 7.351716 7.219059 6.058816 4.838057 47 H 6.761585 7.902702 8.040238 7.066829 5.765421 48 H 7.788486 8.875647 8.857921 7.737296 6.466786 26 27 28 29 30 26 C 0.000000 27 C 1.390842 0.000000 28 C 2.398655 1.382612 0.000000 29 C 2.816027 2.424465 1.382412 0.000000 30 C 2.437074 2.783414 2.377692 1.387731 0.000000 31 C 1.389658 2.373258 2.711950 2.385199 1.380110 32 H 5.183494 5.182825 5.782357 6.348294 6.342703 33 H 3.340236 4.224856 4.646633 4.370497 3.508221 34 H 3.183017 3.590407 4.972396 5.854282 5.615973 35 H 2.705438 3.936473 4.874056 4.942964 4.030481 36 H 7.235962 8.264002 9.534044 9.935011 9.104288 37 H 8.304165 9.142880 10.501395 11.113248 10.441440 38 H 10.027471 10.649619 12.032220 12.824565 12.320942 39 H 8.147571 8.229594 9.529073 10.638409 10.582145 40 H 5.892483 6.152793 7.500145 8.492526 8.311990 41 H 2.140567 1.078112 2.142557 3.396468 3.861432 42 H 3.895370 3.394929 2.139103 1.079619 2.158967 43 H 3.399962 3.862728 3.372343 2.159775 1.079916 44 H 2.887011 4.182730 5.160534 5.220508 4.249729 45 H 3.444928 4.433607 5.670266 6.125476 5.453000 46 H 3.359193 3.616843 4.722807 5.487928 5.324364 47 H 3.998257 4.617604 5.529447 5.916083 5.449249 48 H 2.664535 3.043430 3.800998 4.218034 3.951752 31 32 33 34 35 31 C 0.000000 32 H 5.784927 0.000000 33 H 2.897887 4.150035 0.000000 34 H 4.418031 5.319479 5.200115 0.000000 35 H 2.795798 7.020208 4.412448 3.510863 0.000000 36 H 7.755266 9.303788 8.052685 5.284452 5.196721 37 H 9.066047 9.275592 9.017856 5.699278 6.814713 38 H 10.967957 10.217467 10.811832 7.063279 8.930248 39 H 9.418722 8.366691 9.793670 5.001697 8.048081 40 H 7.106872 7.202973 7.770198 2.753727 5.593362 41 H 3.357589 5.080156 4.917394 3.149791 4.415068 42 H 3.376613 7.039592 5.143382 6.903032 5.941013 43 H 2.128565 7.028482 3.755589 6.533559 4.520533 44 H 2.960268 5.149506 2.562771 3.526834 2.457739 45 H 4.132077 4.662042 3.720874 2.376762 3.251341 46 H 4.351169 7.430384 6.361101 2.581159 3.053565 47 H 4.501218 8.586115 6.690165 3.872756 2.513858 48 H 3.199966 7.619241 5.749623 3.675955 2.478453 36 37 38 39 40 36 H 0.000000 37 H 2.283548 0.000000 38 H 4.694994 2.453450 0.000000 39 H 6.291098 4.941749 4.287088 0.000000 40 H 4.752810 4.282704 4.941461 2.469768 0.000000 41 H 8.189367 8.841152 10.147746 7.409381 5.483250 42 H 10.990030 12.191751 13.895897 11.621821 9.514002 43 H 9.595152 11.060900 13.042059 11.528039 9.220018 44 H 5.530416 6.675722 8.660012 8.024418 5.823782 45 H 4.820573 5.442154 7.169063 6.361046 4.323280 46 H 5.807046 6.822091 8.376482 6.278622 3.953142 47 H 5.430823 6.960012 8.834567 7.472854 5.096765 48 H 6.718928 8.081145 9.867298 7.989606 5.618358 41 42 43 44 45 41 H 0.000000 42 H 4.275929 0.000000 43 H 4.940800 2.519933 0.000000 44 H 4.640669 6.229935 4.702390 0.000000 45 H 4.474393 7.182396 6.118840 1.768791 0.000000 46 H 3.382037 6.440506 6.187221 4.648654 4.319712 47 H 4.731610 6.820511 6.074855 4.775410 4.899777 48 H 3.324443 5.108105 4.707143 4.427837 4.770881 46 47 48 46 H 0.000000 47 H 1.770494 0.000000 48 H 1.767592 1.767883 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393425 0.0703518 0.0656439 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.7056531282 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.6658305769 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65150.chk" B after Tr= 0.000018 0.000012 -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= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3470 23. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 3303 2934. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54787844 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 -0.000000363 0.000000543 -0.000000593 2 9 0.000000983 0.000001053 0.000000248 3 9 0.000000969 0.000000775 0.000000485 4 8 0.000000077 0.000000032 0.000000090 5 7 0.000000846 -0.000000224 0.000000796 6 7 0.000000495 -0.000000420 0.000000858 7 7 0.000001345 -0.000000117 0.000001368 8 7 -0.000000480 -0.000000038 -0.000000314 9 7 -0.000002113 -0.000002314 -0.000000538 10 6 0.000000977 -0.000000547 0.000001135 11 6 0.000001175 0.000000088 0.000000940 12 6 0.000000517 0.000000251 0.000000380 13 6 0.000000365 0.000000181 0.000000100 14 6 0.000000073 0.000000692 -0.000000294 15 6 -0.000000076 0.000000818 -0.000000591 16 6 -0.000000136 0.000000321 -0.000000376 17 6 -0.000000664 -0.000000009 -0.000000614 18 6 -0.000000611 -0.000000219 -0.000000602 19 6 -0.000001579 -0.000002051 -0.000000235 20 6 -0.000001022 -0.000000680 -0.000000510 21 6 -0.000001331 -0.000000867 -0.000000738 22 6 -0.000001870 -0.000001195 -0.000000458 23 6 -0.000001555 -0.000001557 -0.000000572 24 6 -0.000001287 -0.000001223 -0.000000797 25 6 -0.000001239 -0.000000714 -0.000000526 26 6 0.000000639 0.000000677 0.000000239 27 6 0.000000674 0.000000576 0.000000290 28 6 0.000001113 0.000000787 0.000000344 29 6 0.000001258 0.000001198 0.000000481 30 6 0.000001276 0.000001276 0.000000412 31 6 0.000001007 0.000000975 0.000000310 32 1 0.000000967 -0.000000829 0.000001396 33 1 0.000001254 0.000000414 0.000000916 34 1 -0.000000134 -0.000000135 -0.000000049 35 1 0.000000321 0.000000903 -0.000000273 36 1 -0.000000863 -0.000000021 -0.000000787 37 1 -0.000001159 -0.000000845 -0.000000602 38 1 -0.000001696 -0.000001559 -0.000000521 39 1 -0.000001317 -0.000001421 -0.000000424 40 1 -0.000000883 -0.000000658 -0.000000359 41 1 0.000000462 0.000000284 0.000000239 42 1 0.000001543 0.000001389 0.000000544 43 1 0.000001528 0.000001519 0.000000456 44 1 0.000000594 0.000000367 0.000000339 45 1 0.000000207 -0.000000147 0.000000290 46 1 -0.000000236 0.000000573 -0.000000568 47 1 -0.000000209 0.000001035 -0.000000831 48 1 0.000000157 0.000001062 -0.000000485 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002314 RMS 0.000000862 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000429 RMS 0.000000062 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= 4.32D-11 DEPred=-1.18D-11 R=-3.66D+00 Trust test=-3.66D+00 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00173 0.00196 0.00310 0.00371 0.00691 Eigenvalues --- 0.00860 0.01142 0.01376 0.01700 0.01776 Eigenvalues --- 0.01839 0.01878 0.01945 0.02113 0.02127 Eigenvalues --- 0.02183 0.02194 0.02222 0.02231 0.02237 Eigenvalues --- 0.02247 0.02257 0.02267 0.02281 0.02296 Eigenvalues --- 0.02310 0.02319 0.02320 0.02335 0.02404 Eigenvalues --- 0.02503 0.02589 0.02658 0.03770 0.04565 Eigenvalues --- 0.04861 0.05001 0.05392 0.05463 0.05590 Eigenvalues --- 0.05706 0.06019 0.06601 0.06758 0.07133 Eigenvalues --- 0.07617 0.08081 0.08322 0.09526 0.12798 Eigenvalues --- 0.15292 0.15551 0.15887 0.15922 0.15996 Eigenvalues --- 0.16001 0.16001 0.16003 0.16006 0.16021 Eigenvalues --- 0.16031 0.16130 0.16233 0.16700 0.17182 Eigenvalues --- 0.19021 0.19625 0.20968 0.22059 0.22245 Eigenvalues --- 0.22712 0.23006 0.23139 0.23777 0.24111 Eigenvalues --- 0.24488 0.24647 0.24897 0.25001 0.25008 Eigenvalues --- 0.25607 0.25786 0.26023 0.26425 0.27438 Eigenvalues --- 0.29720 0.29863 0.30634 0.30965 0.32535 Eigenvalues --- 0.33769 0.34294 0.34803 0.34988 0.35047 Eigenvalues --- 0.35136 0.35329 0.35526 0.35894 0.35955 Eigenvalues --- 0.35992 0.36022 0.36034 0.36084 0.36179 Eigenvalues --- 0.36504 0.36575 0.36637 0.37341 0.38356 Eigenvalues --- 0.39233 0.41306 0.41933 0.42929 0.43212 Eigenvalues --- 0.43499 0.44250 0.46140 0.46472 0.47200 Eigenvalues --- 0.47266 0.47540 0.48007 0.48353 0.48635 Eigenvalues --- 0.48856 0.50051 0.51082 0.52332 0.52822 Eigenvalues --- 0.53079 0.53695 0.54955 0.56202 0.60955 Eigenvalues --- 0.64658 0.68365 1.29424 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 242 241 240 239 238 237 236 235 234 233 RFO step: Lambda=-6.66876285D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.33478 0.66522 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002463 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27545 0.00000 -0.00000 0.00000 0.00000 3.27545 R2 3.23734 0.00000 -0.00000 0.00000 -0.00000 3.23734 R3 2.56532 -0.00000 0.00000 -0.00000 0.00000 2.56532 R4 2.53478 -0.00000 -0.00000 0.00000 -0.00000 2.53478 R5 2.65006 -0.00000 -0.00000 0.00000 -0.00000 2.65006 R6 1.83392 -0.00000 0.00000 -0.00000 -0.00000 1.83392 R7 2.54775 -0.00000 -0.00000 0.00000 -0.00000 2.54774 R8 2.54093 0.00000 0.00000 -0.00000 0.00000 2.54093 R9 2.72097 -0.00000 -0.00000 0.00000 -0.00000 2.72097 R10 2.49165 0.00000 0.00000 -0.00000 0.00000 2.49165 R11 2.56303 -0.00000 0.00000 0.00000 0.00000 2.56303 R12 2.48691 0.00000 -0.00000 0.00000 -0.00000 2.48691 R13 2.45779 -0.00000 -0.00000 -0.00000 -0.00000 2.45779 R14 2.60049 -0.00000 0.00000 -0.00000 0.00000 2.60049 R15 2.18994 0.00000 0.00000 -0.00000 0.00000 2.18994 R16 2.03545 -0.00000 -0.00000 0.00000 -0.00000 2.03545 R17 2.03596 0.00000 0.00000 -0.00000 0.00000 2.03596 R18 2.92436 0.00000 0.00000 -0.00000 0.00000 2.92436 R19 2.05397 0.00000 -0.00000 0.00000 -0.00000 2.05397 R20 2.05527 -0.00000 -0.00000 -0.00000 -0.00000 2.05527 R21 2.95011 -0.00000 -0.00000 0.00000 -0.00000 2.95011 R22 2.86655 0.00000 0.00000 -0.00000 0.00000 2.86655 R23 2.88940 0.00000 0.00000 -0.00000 0.00000 2.88940 R24 2.83308 0.00000 0.00000 0.00000 0.00000 2.83308 R25 2.06002 -0.00000 -0.00000 0.00000 0.00000 2.06002 R26 2.05621 0.00000 0.00000 -0.00000 0.00000 2.05621 R27 2.05719 -0.00000 -0.00000 0.00000 -0.00000 2.05719 R28 2.05700 -0.00000 -0.00000 0.00000 -0.00000 2.05700 R29 2.58350 0.00000 0.00000 -0.00000 0.00000 2.58350 R30 2.03345 -0.00000 -0.00000 0.00000 -0.00000 2.03345 R31 2.77062 -0.00000 0.00000 -0.00000 0.00000 2.77062 R32 2.69818 0.00000 0.00000 0.00000 0.00000 2.69818 R33 2.64210 -0.00000 0.00000 -0.00000 0.00000 2.64210 R34 2.64100 -0.00000 0.00000 -0.00000 -0.00000 2.64100 R35 2.61008 0.00000 -0.00000 0.00000 -0.00000 2.61008 R36 2.04280 -0.00000 -0.00000 0.00000 -0.00000 2.04280 R37 2.64216 0.00000 0.00000 0.00000 0.00000 2.64216 R38 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R39 2.63992 0.00000 0.00000 0.00000 0.00000 2.63992 R40 2.61246 0.00000 0.00000 -0.00000 0.00000 2.61246 R41 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R42 2.04052 -0.00000 -0.00000 -0.00000 -0.00000 2.04052 R43 2.62831 0.00000 0.00000 -0.00000 0.00000 2.62831 R44 2.62607 -0.00000 -0.00000 0.00000 -0.00000 2.62607 R45 2.61276 0.00000 0.00000 -0.00000 -0.00000 2.61276 R46 2.03734 0.00000 0.00000 -0.00000 0.00000 2.03734 R47 2.61238 0.00000 0.00000 -0.00000 0.00000 2.61238 R48 2.62243 0.00000 -0.00000 0.00000 -0.00000 2.62243 R49 2.04018 0.00000 0.00000 -0.00000 0.00000 2.04018 R50 2.60803 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1.88178 A18 1.92858 0.00000 0.00000 -0.00000 0.00000 1.92858 A19 1.89594 0.00000 0.00000 0.00000 0.00000 1.89594 A20 1.90001 -0.00000 -0.00000 0.00000 -0.00000 1.90001 A21 1.91750 -0.00000 0.00000 -0.00000 0.00000 1.91750 A22 1.92777 -0.00000 0.00000 -0.00000 0.00000 1.92777 A23 1.86460 0.00000 -0.00000 0.00000 -0.00000 1.86460 A24 1.90196 0.00000 0.00000 0.00000 0.00000 1.90197 A25 1.93874 -0.00000 -0.00000 0.00000 -0.00000 1.93874 A26 1.91326 -0.00000 -0.00000 -0.00000 -0.00000 1.91326 A27 1.93988 -0.00000 0.00000 -0.00000 0.00000 1.93988 A28 1.91813 0.00000 0.00000 0.00000 0.00000 1.91813 A29 1.87935 0.00000 -0.00000 0.00000 -0.00000 1.87935 A30 1.91655 -0.00000 -0.00000 -0.00000 -0.00000 1.91655 A31 1.91307 0.00000 -0.00000 0.00000 -0.00000 1.91307 A32 1.89601 -0.00000 -0.00000 -0.00000 -0.00000 1.89601 A33 1.91589 -0.00000 -0.00000 0.00000 -0.00000 1.91589 A34 1.92905 -0.00000 0.00000 0.00000 0.00000 1.92905 A35 1.92775 -0.00000 -0.00000 0.00000 -0.00000 1.92775 A36 1.89987 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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 0.000025 0.000004 NO Predicted change in Energy=-2.625404D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901154 8.086277 6.690733 2 9 0 -1.728367 11.014387 3.034131 3 9 0 2.309227 9.219937 -0.088459 4 8 0 1.183022 8.321557 4.465789 5 7 0 1.082110 11.276530 4.991511 6 7 0 2.353306 11.065659 5.388069 7 7 0 2.189123 12.999831 4.228908 8 7 0 -0.473192 7.322542 6.508631 9 7 0 3.562764 4.013008 12.045129 10 6 0 2.973056 12.125779 4.907896 11 6 0 1.006476 12.426893 4.299481 12 6 0 0.044191 10.308588 5.234527 13 6 0 0.064048 9.132851 4.228537 14 6 0 -1.251571 8.307421 4.386445 15 6 0 -1.243543 7.077584 3.477986 16 6 0 -1.419510 7.883123 5.814511 17 6 0 -2.169794 7.365890 8.062211 18 6 0 -0.873571 7.026029 7.791394 19 6 0 2.812866 4.525984 11.325768 20 6 0 0.072004 6.389152 8.713281 21 6 0 -0.186742 6.321732 10.085612 22 6 0 0.705713 5.710470 10.944436 23 6 0 1.886742 5.156831 10.440908 24 6 0 2.159072 5.225036 9.072421 25 6 0 1.257291 5.835958 8.221099 26 6 0 0.181199 9.636755 2.802572 27 6 0 1.215626 9.197569 1.983109 28 6 0 1.303578 9.659255 0.682830 29 6 0 0.394438 10.553035 0.148337 30 6 0 -0.638784 11.002665 0.958325 31 6 0 -0.723226 10.538858 2.255421 32 1 0 4.028631 12.277103 5.059658 33 1 0 0.081392 12.794391 3.887265 34 1 0 1.035047 7.887697 5.321171 35 1 0 -2.084296 8.956779 4.115798 36 1 0 -2.728252 7.215765 8.969671 37 1 0 -1.085744 6.764807 10.490636 38 1 0 0.501031 5.664390 12.004122 39 1 0 3.072625 4.797719 8.685250 40 1 0 1.460744 5.884231 7.161741 41 1 0 1.945483 8.504561 2.369599 42 1 0 0.500678 10.889585 -0.871969 43 1 0 -1.373827 11.707993 0.599935 44 1 0 -0.910515 10.826676 5.195704 45 1 0 0.187959 9.910933 6.236565 46 1 0 -0.383989 6.452763 3.711914 47 1 0 -2.151523 6.493601 3.618078 48 1 0 -1.181197 7.376834 2.433268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829078 0.000000 3 F 8.625004 5.410432 0.000000 4 O 4.656847 4.216297 4.776672 0.000000 5 N 5.378797 3.434943 5.616181 3.003071 0.000000 6 N 6.179240 4.712081 5.779359 3.122541 1.348209 7 N 7.490963 4.551507 5.739485 4.791096 2.185591 8 N 2.551755 5.222771 7.406994 2.813233 4.511612 9 N 9.329701 12.578293 13.263009 9.037320 10.424295 10 C 7.348635 5.181657 5.817917 4.227504 2.074583 11 C 6.310991 3.328009 5.588895 4.112495 1.344604 12 C 3.966643 2.912362 5.886402 2.415820 1.439876 13 C 3.993764 2.859989 4.866710 1.402351 2.492777 14 C 2.842494 3.063291 5.791090 2.435926 3.824628 15 C 3.753249 3.991300 5.470958 2.900248 5.032948 16 C 1.733293 4.198895 7.108840 2.963857 4.295421 17 C 1.713126 6.227999 9.483277 5.008884 5.941143 18 C 2.539031 6.266517 8.776989 4.119177 5.452596 19 C 8.173693 11.466185 12.351980 8.007626 9.417441 20 C 3.976255 7.542338 9.512577 4.796846 6.225620 21 C 4.691147 8.609355 10.869276 6.120291 7.218717 22 C 6.062009 9.830016 11.688130 7.001319 8.158432 23 C 6.750513 10.111395 11.294020 6.797997 8.233716 24 C 6.282120 9.224408 9.995174 5.635794 7.377957 25 C 4.969771 7.914222 9.033639 4.504006 6.329356 26 C 5.198334 2.365994 3.613904 2.345141 2.879576 27 C 6.351737 3.615600 2.342618 2.632899 3.659288 28 C 7.499928 4.069114 1.341349 4.014318 4.607533 29 C 7.729733 3.612056 2.345132 4.923592 4.944965 30 C 6.817927 2.344418 3.600646 4.775942 4.393526 31 C 5.516386 1.357507 4.053282 3.665506 3.359998 32 H 8.261075 6.232194 6.229425 4.908821 3.112520 33 H 6.238698 2.677962 5.791922 4.642685 2.127133 34 H 4.172387 4.758486 5.715111 0.970468 3.405155 35 H 2.838190 2.351688 6.086713 3.346844 4.021722 36 H 2.445659 7.117579 10.556639 6.066778 6.843568 37 H 4.413758 8.606472 11.378521 6.623409 7.436102 38 H 6.758144 10.679580 12.733499 8.021977 9.000582 39 H 7.104840 9.676344 9.854784 5.813079 7.718864 40 H 4.908871 7.316153 8.025725 3.644975 5.824959 41 H 6.506692 4.498666 2.585754 2.238046 3.911988 42 H 8.753597 4.499093 2.583111 5.962552 5.904930 43 H 7.248956 2.555797 4.497688 5.740231 5.050121 44 H 3.702370 2.318731 6.393022 3.345339 2.052953 45 H 3.616387 3.891722 6.706951 2.579131 2.052930 46 H 4.228220 4.803660 5.417887 2.552693 5.201494 47 H 3.541153 4.577943 6.408558 3.896053 5.934569 48 H 4.646242 3.727227 4.683929 3.257787 5.184091 6 7 8 9 10 6 N 0.000000 7 N 2.260892 0.000000 8 N 4.822414 6.672082 0.000000 9 N 9.773388 11.989294 7.608861 0.000000 10 C 1.318526 1.356297 6.124546 10.821502 0.000000 11 C 2.202711 1.316015 5.755359 11.718495 2.080451 12 C 2.434902 3.585358 3.287476 9.919626 3.462243 13 C 3.212625 4.412423 2.960519 9.977620 4.228649 14 C 4.648254 5.820817 2.465671 10.013753 5.718325 15 C 5.700042 6.886225 3.136599 10.290197 6.731168 16 C 4.954244 6.458876 1.300604 8.866873 6.173874 17 C 6.426333 8.089231 2.300858 7.743879 7.684735 18 C 5.701519 7.599850 1.376120 6.844970 7.008463 19 C 8.845044 11.070707 6.467126 1.158867 9.948448 20 C 6.175037 8.263949 2.455389 5.378910 7.470337 21 C 7.143080 9.194712 3.725382 4.819617 8.395238 22 C 7.890870 10.021657 4.864665 3.500806 9.095980 23 C 7.788652 10.009646 5.071725 2.586678 8.964403 24 C 6.908332 9.160129 4.231001 3.503763 8.100993 25 C 6.047898 8.253906 2.852551 4.823024 7.313208 26 C 3.666689 4.168510 4.417995 11.335182 4.292097 27 C 4.046953 4.522002 5.181523 11.559973 4.496371 28 C 5.021870 4.951596 6.523580 12.887430 5.169341 29 C 5.617361 5.085152 7.186252 13.940729 5.637039 30 C 5.345952 4.762609 6.661578 13.763195 5.468628 31 C 4.422223 4.293346 5.338258 12.521773 4.818345 32 H 2.093362 2.143891 6.849351 10.830933 1.077111 33 H 3.225294 2.145101 6.092639 12.481321 3.138543 34 H 3.441180 5.353395 2.001061 8.161752 4.678463 35 H 5.075270 5.883977 3.315424 10.918079 6.020531 36 H 7.312441 8.950465 3.339673 7.700193 8.550507 37 H 7.507369 9.423880 4.067266 5.621163 8.739615 38 H 8.739381 10.821844 5.822285 3.478930 9.910443 39 H 7.118700 9.376257 4.866746 3.484938 8.244925 40 H 5.548853 7.730705 2.497078 5.636261 6.806161 41 H 3.979535 4.870713 4.937483 10.789139 4.540053 42 H 6.530798 5.772603 8.255027 14.950421 6.406846 43 H 6.101667 5.247181 7.413232 14.648385 6.134205 44 H 3.278208 3.907051 3.767491 10.646639 4.105195 45 H 2.596549 4.192450 2.685314 8.939476 3.798378 46 H 5.619705 7.053530 2.930204 9.537910 6.699495 47 H 6.658083 7.845085 3.443724 10.479580 7.723107 48 H 5.901779 6.797167 4.136762 11.234250 6.777469 11 12 13 14 15 11 C 0.000000 12 C 2.507493 0.000000 13 C 3.426939 1.547503 0.000000 14 C 4.698551 2.530397 1.561129 0.000000 15 C 5.861104 3.896547 2.548969 1.529006 0.000000 16 C 5.369038 2.891658 2.505610 1.499202 2.477742 17 C 7.061202 4.642951 4.775904 3.903956 4.685743 18 C 6.700550 4.260875 4.244029 3.657668 4.329553 19 C 10.726421 8.843489 8.896623 8.886682 9.195259 20 C 7.537186 5.240656 5.257458 4.914582 5.441775 21 C 8.495650 6.283421 6.501585 6.128403 6.734156 22 C 9.452843 7.360936 7.564901 7.319998 7.836867 23 C 9.557499 7.552616 7.597664 7.512107 7.872119 24 C 8.716432 6.711532 6.566837 6.564446 6.804956 25 C 7.673488 5.513224 5.313556 5.206447 5.503901 26 C 3.272107 2.526763 1.516911 2.515673 3.005899 27 C 3.979680 3.630198 2.524335 3.557449 3.574423 28 C 4.563797 4.767141 3.792832 4.698191 4.578837 29 C 4.595425 5.104092 4.332911 5.070867 5.084123 30 C 3.987308 4.385670 3.832032 4.403618 4.703263 31 C 3.276389 3.084967 2.547518 3.130451 3.707534 32 H 3.119893 4.447628 5.127865 6.640190 7.571823 33 H 1.077384 2.827669 3.677451 4.707321 5.882588 34 H 4.652844 2.617253 1.920180 2.505693 3.040655 35 H 4.650624 2.758514 2.158494 1.090114 2.155236 36 H 7.931880 5.585991 5.826707 4.937435 5.690524 37 H 8.646792 6.439086 6.792903 6.298278 7.021395 38 H 10.263938 8.222208 8.525309 8.251438 8.816783 39 H 9.039261 7.172767 6.907039 7.035368 7.137415 40 H 7.155789 5.029484 4.594341 4.575016 4.723062 41 H 4.471114 3.882941 2.718491 3.785192 3.665333 42 H 5.418768 6.151035 5.412202 6.114643 6.041172 43 H 4.457499 5.044655 4.676066 5.090824 5.453516 44 H 2.653066 1.086915 2.180420 2.667933 4.137288 45 H 3.279073 1.087603 2.157068 2.840148 4.205570 46 H 6.161887 4.167622 2.765955 2.155793 1.088097 47 H 6.755829 4.689157 3.499580 2.165697 1.088619 48 H 5.811347 4.236013 2.803074 2.164681 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.425409 0.000000 18 C 2.222775 1.367128 0.000000 19 C 7.717340 6.598694 5.686109 0.000000 20 C 3.586005 2.530527 1.466151 4.220048 0.000000 21 C 4.711684 3.019422 2.496238 3.709493 1.398137 22 C 5.962644 4.395017 3.763842 2.447144 2.416661 23 C 6.306149 5.195539 4.258304 1.427813 2.792237 24 C 5.521382 4.933848 3.752536 2.448202 2.416609 25 C 4.140992 3.756440 2.478202 3.711444 1.397559 26 C 3.835267 6.192559 5.728593 10.280589 6.745022 27 C 4.832324 7.195248 6.543433 10.566937 7.381753 28 C 6.074867 8.472255 7.887049 11.912201 8.757767 29 C 6.521072 8.908568 8.512577 12.927069 9.528911 30 C 5.824399 8.126212 7.909463 12.702171 9.051467 31 C 4.494982 6.773411 6.558169 11.442456 7.717280 32 H 7.039823 8.459066 7.685555 10.041019 7.979462 33 H 5.485211 7.208788 7.030518 11.452459 8.019825 34 H 2.503648 4.249304 3.238410 7.107528 3.831384 35 H 2.116673 4.255869 4.324773 9.777413 5.690271 36 H 3.480403 1.076056 2.205488 6.594702 2.930949 37 H 4.819562 2.726483 2.720139 4.572629 2.154179 38 H 6.850003 5.056389 4.635803 2.664717 3.396908 39 H 6.159557 5.870829 4.619178 2.667142 3.396641 40 H 3.755857 4.023303 2.673798 4.583905 2.142620 41 H 4.855593 7.116031 6.287208 9.838414 6.944579 42 H 7.578585 9.968321 9.584858 13.950857 10.597862 43 H 6.467111 8.670235 8.595821 13.570303 9.808510 44 H 3.050657 4.666871 4.602597 9.546726 5.747200 45 H 2.621851 3.920360 3.444853 7.860521 4.307029 46 H 2.745751 4.790405 4.148552 8.479571 5.022514 47 H 2.700172 4.528967 4.396954 9.376841 5.560222 48 H 3.427233 5.715107 5.378403 10.156596 6.479552 21 22 23 24 25 21 C 0.000000 22 C 1.381194 0.000000 23 C 2.404696 1.398172 0.000000 24 C 2.780672 2.419160 1.396987 0.000000 25 C 2.407823 2.781465 2.405197 1.382456 0.000000 26 C 8.010457 9.054324 9.017914 7.917465 6.705554 27 C 8.711350 9.629395 9.397463 8.181042 7.086232 28 C 10.088232 11.011399 10.762527 9.527823 8.452528 29 C 10.816244 11.836516 11.716784 10.542334 9.389613 30 C 10.267563 11.381451 11.422410 10.346379 9.112510 31 C 8.909762 10.042619 10.138064 9.111303 7.850416 32 H 8.859798 9.423008 9.178443 8.326414 7.691774 33 H 8.965864 10.018751 10.224571 9.407323 8.281584 34 H 5.161871 6.039031 5.864702 4.735513 3.559299 35 H 6.795798 8.059341 8.379485 7.516661 6.144853 36 H 2.916144 4.237656 5.263261 5.278210 4.283548 37 H 1.081002 2.127647 3.379901 3.861484 3.391662 38 H 2.141451 1.080256 2.149756 3.396617 3.861688 39 H 3.860971 3.396955 2.148863 1.080315 2.142152 40 H 3.384470 3.861223 3.385782 2.138434 1.079798 41 H 8.297468 9.103395 8.738236 7.465168 6.468006 42 H 11.891443 12.903205 12.758011 11.564095 10.430508 43 H 10.972650 12.136864 12.263514 11.238021 9.974252 44 H 6.688017 7.863567 8.214862 7.471926 6.225726 45 H 5.276166 6.330561 6.569920 5.821082 4.656958 46 H 6.378095 7.351723 7.219073 6.058838 4.838078 47 H 6.761575 7.902697 8.040245 7.066848 5.765441 48 H 7.788488 8.875651 8.857932 7.737312 6.466801 26 27 28 29 30 26 C 0.000000 27 C 1.390843 0.000000 28 C 2.398656 1.382612 0.000000 29 C 2.816027 2.424465 1.382412 0.000000 30 C 2.437074 2.783414 2.377692 1.387731 0.000000 31 C 1.389658 2.373258 2.711950 2.385199 1.380110 32 H 5.183494 5.182826 5.782358 6.348295 6.342704 33 H 3.340237 4.224858 4.646635 4.370499 3.508222 34 H 3.183016 3.590407 4.972396 5.854282 5.615973 35 H 2.705438 3.936474 4.874057 4.942965 4.030483 36 H 7.235966 8.264004 9.534046 9.935014 9.104293 37 H 8.304189 9.142901 10.501416 11.113270 10.441464 38 H 10.027487 10.649634 12.032235 12.824581 12.320958 39 H 8.147546 8.229570 9.529050 10.638386 10.582121 40 H 5.892455 6.152765 7.500120 8.492502 8.311965 41 H 2.140567 1.078112 2.142557 3.396468 3.861432 42 H 3.895370 3.394929 2.139103 1.079619 2.158967 43 H 3.399962 3.862728 3.372343 2.159775 1.079916 44 H 2.887011 4.182730 5.160534 5.220507 4.249728 45 H 3.444928 4.433608 5.670267 6.125476 5.453000 46 H 3.359188 3.616835 4.722798 5.487920 5.324357 47 H 3.998257 4.617603 5.529446 5.916083 5.449250 48 H 2.664536 3.043432 3.800998 4.218032 3.951749 31 32 33 34 35 31 C 0.000000 32 H 5.784928 0.000000 33 H 2.897888 4.150035 0.000000 34 H 4.418031 5.319476 5.200114 0.000000 35 H 2.795799 7.020207 4.412448 3.510863 0.000000 36 H 7.755272 9.303806 8.052702 5.284455 5.196720 37 H 9.066072 9.275654 9.017904 5.699299 6.814720 38 H 10.967973 10.217510 10.811863 7.063293 8.930252 39 H 9.418698 8.366604 9.793615 5.001672 8.048075 40 H 7.106846 7.202889 7.770142 2.753688 5.593356 41 H 3.357589 5.080158 4.917396 3.149792 4.415068 42 H 3.376613 7.039593 5.143384 6.903033 5.941014 43 H 2.128565 7.028483 3.755591 6.533559 4.520535 44 H 2.960267 5.149506 2.562770 3.526833 2.457738 45 H 4.132077 4.662042 3.720873 2.376760 3.251340 46 H 4.351164 7.430382 6.361098 2.581164 3.053565 47 H 4.501219 8.586115 6.690166 3.872758 2.513859 48 H 3.199963 7.619244 5.749623 3.675963 2.478451 36 37 38 39 40 36 H 0.000000 37 H 2.283534 0.000000 38 H 4.694989 2.453449 0.000000 39 H 6.291106 4.941749 4.287088 0.000000 40 H 4.752818 4.282704 4.941461 2.469767 0.000000 41 H 8.189368 8.841172 10.147761 7.409357 5.483222 42 H 10.990033 12.191773 13.895913 11.621798 9.513979 43 H 9.595158 11.060924 13.042075 11.528015 9.219994 44 H 5.530432 6.675762 8.660036 8.024379 5.823739 45 H 4.820589 5.442200 7.169090 6.360999 4.323223 46 H 5.807043 6.822089 8.376486 6.278648 3.953173 47 H 5.430809 6.959992 8.834555 7.472882 5.096798 48 H 6.718920 8.081143 9.867300 7.989626 5.618379 41 42 43 44 45 41 H 0.000000 42 H 4.275929 0.000000 43 H 4.940800 2.519933 0.000000 44 H 4.640669 6.229934 4.702389 0.000000 45 H 4.474394 7.182397 6.118840 1.768791 0.000000 46 H 3.382030 6.440498 6.187215 4.648653 4.319714 47 H 4.731609 6.820511 6.074857 4.775411 4.899777 48 H 3.324447 5.108103 4.707138 4.427836 4.770882 46 47 48 46 H 0.000000 47 H 1.770494 0.000000 48 H 1.767593 1.767883 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393422 0.0703519 0.0656439 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.7055493764 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.6657268287 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65150.chk" B after Tr= -0.000012 -0.000008 0.000011 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 2.88D-15 for 3563 3314. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2194 1119. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54787844 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 -0.000000212 0.000000503 -0.000000595 2 9 0.000000978 0.000001052 0.000000255 3 9 0.000001029 0.000000757 0.000000442 4 8 0.000000112 0.000000013 0.000000049 5 7 0.000000622 0.000000055 0.000000660 6 7 0.000000785 -0.000000568 0.000000962 7 7 0.000001122 -0.000000221 0.000001278 8 7 -0.000000379 -0.000000073 -0.000000392 9 7 -0.000002084 -0.000002300 -0.000000505 10 6 0.000001006 -0.000000508 0.000001196 11 6 0.000001181 0.000000150 0.000000941 12 6 0.000000426 0.000000047 0.000000338 13 6 0.000000320 0.000000426 0.000000096 14 6 0.000000141 0.000000639 -0.000000279 15 6 -0.000000075 0.000000834 -0.000000570 16 6 -0.000000389 0.000000435 -0.000000526 17 6 -0.000000635 0.000000042 -0.000000667 18 6 -0.000000809 -0.000000255 -0.000000347 19 6 -0.000001957 -0.000001879 -0.000000612 20 6 -0.000001054 -0.000000632 -0.000000599 21 6 -0.000001208 -0.000000928 -0.000000507 22 6 -0.000001408 -0.000001372 -0.000000591 23 6 -0.000001626 -0.000001480 -0.000000548 24 6 -0.000001389 -0.000001282 -0.000000382 25 6 -0.000001000 -0.000000916 -0.000000407 26 6 0.000000700 0.000000629 0.000000200 27 6 0.000000671 0.000000578 0.000000288 28 6 0.000000949 0.000000867 0.000000420 29 6 0.000001317 0.000001167 0.000000477 30 6 0.000001296 0.000001245 0.000000424 31 6 0.000001005 0.000000971 0.000000282 32 1 0.000001003 -0.000000829 0.000001414 33 1 0.000001364 0.000000390 0.000000960 34 1 -0.000000135 -0.000000159 -0.000000007 35 1 0.000000318 0.000000887 -0.000000260 36 1 -0.000000843 -0.000000041 -0.000000754 37 1 -0.000001208 -0.000000749 -0.000000609 38 1 -0.000001690 -0.000001495 -0.000000653 39 1 -0.000001441 -0.000001404 -0.000000425 40 1 -0.000000917 -0.000000668 -0.000000472 41 1 0.000000465 0.000000300 0.000000243 42 1 0.000001541 0.000001384 0.000000564 43 1 0.000001519 0.000001516 0.000000462 44 1 0.000000636 0.000000358 0.000000331 45 1 0.000000231 -0.000000136 0.000000310 46 1 -0.000000238 0.000000561 -0.000000574 47 1 -0.000000222 0.000001037 -0.000000831 48 1 0.000000182 0.000001052 -0.000000480 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002300 RMS 0.000000860 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000154 RMS 0.000000034 Search for a local minimum. Step number 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= -4.59D-11 DEPred=-2.63D-11 R= 1.75D+00 Trust test= 1.75D+00 RLast= 7.05D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 Eigenvalues --- 0.00173 0.00196 0.00310 0.00371 0.00691 Eigenvalues --- 0.00860 0.01142 0.01376 0.01700 0.01776 Eigenvalues --- 0.01839 0.01878 0.01945 0.02113 0.02127 Eigenvalues --- 0.02183 0.02194 0.02222 0.02231 0.02237 Eigenvalues --- 0.02247 0.02257 0.02267 0.02281 0.02296 Eigenvalues --- 0.02310 0.02319 0.02320 0.02335 0.02404 Eigenvalues --- 0.02503 0.02589 0.02658 0.03770 0.04565 Eigenvalues --- 0.04861 0.05001 0.05392 0.05463 0.05590 Eigenvalues --- 0.05706 0.06019 0.06601 0.06758 0.07133 Eigenvalues --- 0.07617 0.08081 0.08322 0.09526 0.12798 Eigenvalues --- 0.15292 0.15551 0.15887 0.15922 0.15996 Eigenvalues --- 0.16001 0.16001 0.16003 0.16006 0.16021 Eigenvalues --- 0.16031 0.16130 0.16233 0.16700 0.17182 Eigenvalues --- 0.19021 0.19625 0.20968 0.22059 0.22245 Eigenvalues --- 0.22712 0.23006 0.23139 0.23777 0.24111 Eigenvalues --- 0.24488 0.24647 0.24897 0.25001 0.25008 Eigenvalues --- 0.25607 0.25786 0.26023 0.26425 0.27438 Eigenvalues --- 0.29720 0.29863 0.30634 0.30965 0.32535 Eigenvalues --- 0.33769 0.34294 0.34803 0.34988 0.35047 Eigenvalues --- 0.35136 0.35329 0.35526 0.35894 0.35955 Eigenvalues --- 0.35992 0.36022 0.36034 0.36084 0.36179 Eigenvalues --- 0.36504 0.36575 0.36637 0.37341 0.38356 Eigenvalues --- 0.39233 0.41306 0.41933 0.42929 0.43212 Eigenvalues --- 0.43499 0.44250 0.46140 0.46472 0.47200 Eigenvalues --- 0.47266 0.47540 0.48007 0.48353 0.48635 Eigenvalues --- 0.48856 0.50051 0.51082 0.52332 0.52822 Eigenvalues --- 0.53079 0.53695 0.54955 0.56202 0.60955 Eigenvalues --- 0.64658 0.68365 1.29424 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 243 242 241 240 239 238 237 236 235 234 RFO step: Lambda=-2.09131809D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.63849 0.36151 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000916 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27545 -0.00000 -0.00000 -0.00000 -0.00000 3.27545 R2 3.23734 0.00000 0.00000 0.00000 0.00000 3.23734 R3 2.56532 0.00000 -0.00000 0.00000 0.00000 2.56532 R4 2.53478 0.00000 0.00000 -0.00000 0.00000 2.53478 R5 2.65006 0.00000 0.00000 -0.00000 0.00000 2.65006 R6 1.83392 0.00000 0.00000 0.00000 0.00000 1.83392 R7 2.54774 0.00000 0.00000 0.00000 0.00000 2.54775 R8 2.54093 -0.00000 -0.00000 -0.00000 -0.00000 2.54093 R9 2.72097 0.00000 0.00000 0.00000 0.00000 2.72097 R10 2.49165 0.00000 -0.00000 0.00000 0.00000 2.49165 R11 2.56303 0.00000 -0.00000 0.00000 0.00000 2.56303 R12 2.48691 -0.00000 0.00000 -0.00000 -0.00000 2.48691 R13 2.45779 0.00000 0.00000 0.00000 0.00000 2.45779 R14 2.60049 0.00000 -0.00000 0.00000 0.00000 2.60049 R15 2.18994 0.00000 -0.00000 0.00000 0.00000 2.18994 R16 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R17 2.03596 -0.00000 -0.00000 -0.00000 -0.00000 2.03596 R18 2.92436 -0.00000 -0.00000 0.00000 -0.00000 2.92436 R19 2.05397 -0.00000 0.00000 -0.00000 -0.00000 2.05397 R20 2.05527 0.00000 0.00000 0.00000 0.00000 2.05527 R21 2.95011 0.00000 0.00000 -0.00000 0.00000 2.95011 R22 2.86655 -0.00000 -0.00000 -0.00000 -0.00000 2.86655 R23 2.88940 0.00000 -0.00000 0.00000 -0.00000 2.88940 R24 2.83308 -0.00000 -0.00000 -0.00000 -0.00000 2.83308 R25 2.06002 -0.00000 -0.00000 -0.00000 -0.00000 2.06002 R26 2.05621 0.00000 -0.00000 0.00000 0.00000 2.05621 R27 2.05719 -0.00000 0.00000 -0.00000 -0.00000 2.05719 R28 2.05700 -0.00000 0.00000 -0.00000 0.00000 2.05700 R29 2.58350 -0.00000 -0.00000 -0.00000 -0.00000 2.58350 R30 2.03345 -0.00000 0.00000 -0.00000 0.00000 2.03345 R31 2.77062 -0.00000 -0.00000 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-0.00000 0.00534 D116 3.13996 -0.00000 -0.00000 -0.00000 -0.00000 3.13996 D117 -0.00564 0.00000 0.00000 -0.00000 0.00000 -0.00564 D118 3.13151 0.00000 -0.00000 -0.00000 -0.00000 3.13151 D119 -3.14016 0.00000 0.00000 -0.00000 0.00000 -3.14016 D120 -0.00302 0.00000 -0.00000 0.00000 0.00000 -0.00302 D121 3.11986 -0.00000 -0.00000 0.00000 -0.00000 3.11986 D122 0.00151 -0.00000 -0.00000 0.00000 -0.00000 0.00151 D123 -0.01739 0.00000 -0.00000 0.00000 0.00000 -0.01739 D124 -3.13574 -0.00000 0.00000 0.00000 0.00000 -3.13574 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 0.000009 0.000004 NO Predicted change in Energy=-5.845803D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901151 8.086282 6.690733 2 9 0 -1.728368 11.014383 3.034130 3 9 0 2.309231 9.219941 -0.088457 4 8 0 1.183024 8.321558 4.465790 5 7 0 1.082105 11.276533 4.991512 6 7 0 2.353303 11.065664 5.388068 7 7 0 2.189114 12.999837 4.228908 8 7 0 -0.473191 7.322539 6.508630 9 7 0 3.562760 4.012999 12.045127 10 6 0 2.973050 12.125786 4.907896 11 6 0 1.006468 12.426895 4.299481 12 6 0 0.044189 10.308588 5.234527 13 6 0 0.064049 9.132851 4.228538 14 6 0 -1.251568 8.307419 4.386444 15 6 0 -1.243537 7.077581 3.477986 16 6 0 -1.419509 7.883122 5.814510 17 6 0 -2.169791 7.365896 8.062213 18 6 0 -0.873570 7.026030 7.791395 19 6 0 2.812863 4.525977 11.325767 20 6 0 0.072005 6.389152 8.713281 21 6 0 -0.186734 6.321745 10.085614 22 6 0 0.705720 5.710481 10.944438 23 6 0 1.886740 5.156826 10.440907 24 6 0 2.159063 5.225018 9.072418 25 6 0 1.257283 5.835943 8.221096 26 6 0 0.181200 9.636755 2.802573 27 6 0 1.215629 9.197571 1.983110 28 6 0 1.303581 9.659258 0.682831 29 6 0 0.394439 10.553037 0.148337 30 6 0 -0.638784 11.002664 0.958325 31 6 0 -0.723226 10.538856 2.255420 32 1 0 4.028624 12.277113 5.059657 33 1 0 0.081383 12.794392 3.887266 34 1 0 1.035048 7.887698 5.321171 35 1 0 -2.084295 8.956775 4.115795 36 1 0 -2.728248 7.215773 8.969673 37 1 0 -1.085729 6.764833 10.490639 38 1 0 0.501043 5.664412 12.004126 39 1 0 3.072609 4.797688 8.685246 40 1 0 1.460731 5.884205 7.161737 41 1 0 1.945487 8.504565 2.369601 42 1 0 0.500680 10.889586 -0.871969 43 1 0 -1.373828 11.707990 0.599934 44 1 0 -0.910518 10.826674 5.195704 45 1 0 0.187958 9.910933 6.236566 46 1 0 -0.383984 6.452761 3.711917 47 1 0 -2.151518 6.493597 3.618077 48 1 0 -1.181189 7.376830 2.433268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829073 0.000000 3 F 8.625004 5.410432 0.000000 4 O 4.656846 4.216297 4.776672 0.000000 5 N 5.378790 3.434942 5.616181 3.003072 0.000000 6 N 6.179235 4.712080 5.779357 3.122542 1.348209 7 N 7.490955 4.551504 5.739484 4.791098 2.185591 8 N 2.551755 5.222771 7.406994 2.813234 4.511614 9 N 9.329701 12.578295 13.263011 9.037322 10.424302 10 C 7.348629 5.181655 5.817915 4.227505 2.074583 11 C 6.310983 3.328008 5.588895 4.112496 1.344604 12 C 3.966637 2.912362 5.886402 2.415820 1.439876 13 C 3.993761 2.859988 4.866710 1.402351 2.492777 14 C 2.842495 3.063290 5.791091 2.435926 3.824628 15 C 3.753253 3.991300 5.470959 2.900247 5.032948 16 C 1.733293 4.198894 7.108841 2.963857 4.295421 17 C 1.713126 6.227996 9.483277 5.008883 5.941137 18 C 2.539030 6.266515 8.776989 4.119177 5.452595 19 C 8.173693 11.466187 12.351982 8.007628 9.417448 20 C 3.976255 7.542338 9.512578 4.796847 6.225621 21 C 4.691147 8.609350 10.869273 6.120287 7.218709 22 C 6.062009 9.830012 11.688128 7.001316 8.158427 23 C 6.750512 10.111396 11.294021 6.797998 8.233721 24 C 6.282119 9.224413 9.995179 5.635800 7.377972 25 C 4.969770 7.914227 9.033644 4.504013 6.329370 26 C 5.198332 2.365994 3.613904 2.345141 2.879575 27 C 6.351736 3.615600 2.342618 2.632899 3.659288 28 C 7.499928 4.069113 1.341349 4.014318 4.607532 29 C 7.729731 3.612056 2.345132 4.923592 4.944964 30 C 6.817925 2.344418 3.600646 4.775942 4.393525 31 C 5.516383 1.357507 4.053282 3.665506 3.359997 32 H 8.261069 6.232192 6.229421 4.908822 3.112520 33 H 6.238688 2.677960 5.791924 4.642686 2.127133 34 H 4.172386 4.758486 5.715111 0.970468 3.405157 35 H 2.838190 2.351688 6.086712 3.346844 4.021722 36 H 2.445659 7.117575 10.556639 6.066777 6.843562 37 H 4.413759 8.606462 11.378515 6.623401 7.436084 38 H 6.758144 10.679574 12.733495 8.021972 9.000572 39 H 7.104839 9.676352 9.854792 5.813089 7.718886 40 H 4.908870 7.316162 8.025734 3.644989 5.824984 41 H 6.506692 4.498666 2.585754 2.238046 3.911988 42 H 8.753595 4.499093 2.583111 5.962552 5.904929 43 H 7.248953 2.555797 4.497688 5.740231 5.050120 44 H 3.702362 2.318732 6.393022 3.345339 2.052953 45 H 3.616381 3.891722 6.706950 2.579131 2.052930 46 H 4.228223 4.803661 5.417891 2.552693 5.201495 47 H 3.541160 4.577942 6.408559 3.896053 5.934569 48 H 4.646246 3.727228 4.683929 3.257784 5.184090 6 7 8 9 10 6 N 0.000000 7 N 2.260892 0.000000 8 N 4.822418 6.672084 0.000000 9 N 9.773398 11.989305 7.608861 0.000000 10 C 1.318526 1.356297 6.124550 10.821514 0.000000 11 C 2.202711 1.316014 5.755361 11.718503 2.080451 12 C 2.434902 3.585358 3.287478 9.919630 3.462243 13 C 3.212625 4.412423 2.960520 9.977622 4.228649 14 C 4.648254 5.820816 2.465671 10.013752 5.718325 15 C 5.700042 6.886225 3.136596 10.290193 6.731168 16 C 4.954244 6.458875 1.300605 8.866873 6.173874 17 C 6.426329 8.089225 2.300858 7.743879 7.684730 18 C 5.701520 7.599849 1.376120 6.844970 7.008464 19 C 8.845053 11.070716 6.467126 1.158867 9.948459 20 C 6.175040 8.263952 2.455389 5.378910 7.470341 21 C 7.143073 9.194703 3.725381 4.819617 8.395230 22 C 7.890866 10.021652 4.864664 3.500806 9.095976 23 C 7.788660 10.009654 5.071725 2.586678 8.964412 24 C 6.908351 9.160147 4.231001 3.503763 8.101014 25 C 6.047917 8.253923 2.852552 4.823024 7.313227 26 C 3.666688 4.168509 4.417995 11.335184 4.292096 27 C 4.046951 4.522002 5.181523 11.559974 4.496370 28 C 5.021867 4.951595 6.523580 12.887432 5.169338 29 C 5.617359 5.085150 7.186252 13.940730 5.637036 30 C 5.345950 4.762607 6.661578 13.763197 5.468625 31 C 4.422221 4.293344 5.338259 12.521775 4.818342 32 H 2.093362 2.143891 6.849355 10.830947 1.077111 33 H 3.225294 2.145101 6.092640 12.481328 3.138543 34 H 3.441183 5.353397 2.001062 8.161753 4.678465 35 H 5.075270 5.883975 3.315424 10.918079 6.020531 36 H 7.312436 8.950458 3.339673 7.700192 8.550501 37 H 7.507351 9.423860 4.067264 5.621163 8.739596 38 H 8.739371 10.821832 5.822284 3.478931 9.910432 39 H 7.118729 9.376286 4.866747 3.484937 8.244956 40 H 5.548883 7.730733 2.497080 5.636261 6.806191 41 H 3.979534 4.870713 4.937484 10.789140 4.540052 42 H 6.530795 5.772600 8.255028 14.950423 6.406843 43 H 6.101665 5.247178 7.413232 14.648387 6.134201 44 H 3.278208 3.907051 3.767491 10.646642 4.105195 45 H 2.596550 4.192450 2.685316 8.939480 3.798378 46 H 5.619706 7.053532 2.930200 9.537904 6.699497 47 H 6.658083 7.845084 3.443722 10.479576 7.723107 48 H 5.901777 6.797166 4.136760 11.234244 6.777468 11 12 13 14 15 11 C 0.000000 12 C 2.507492 0.000000 13 C 3.426940 1.547503 0.000000 14 C 4.698551 2.530397 1.561129 0.000000 15 C 5.861104 3.896547 2.548969 1.529006 0.000000 16 C 5.369037 2.891657 2.505609 1.499202 2.477742 17 C 7.061196 4.642946 4.775902 3.903956 4.685745 18 C 6.700549 4.260874 4.244028 3.657667 4.329553 19 C 10.726428 8.843492 8.896624 8.886681 9.195256 20 C 7.537187 5.240657 5.257458 4.914581 5.441773 21 C 8.495642 6.283414 6.501581 6.128402 6.734156 22 C 9.452837 7.360931 7.564898 7.319996 7.836866 23 C 9.557505 7.552618 7.597665 7.512106 7.872116 24 C 8.716447 6.711542 6.566843 6.564447 6.804951 25 C 7.673502 5.513235 5.313562 5.206447 5.503895 26 C 3.272107 2.526763 1.516911 2.515673 3.005899 27 C 3.979680 3.630198 2.524335 3.557449 3.574424 28 C 4.563798 4.767140 3.792832 4.698191 4.578838 29 C 4.595424 5.104092 4.332911 5.070867 5.084124 30 C 3.987307 4.385669 3.832032 4.403618 4.703264 31 C 3.276388 3.084967 2.547517 3.130451 3.707535 32 H 3.119893 4.447628 5.127865 6.640190 7.571823 33 H 1.077384 2.827669 3.677451 4.707320 5.882588 34 H 4.652846 2.617254 1.920180 2.505693 3.040653 35 H 4.650623 2.758514 2.158494 1.090114 2.155236 36 H 7.931873 5.585985 5.826704 4.937435 5.690527 37 H 8.646773 6.439071 6.792895 6.298275 7.021397 38 H 10.263926 8.222199 8.525304 8.251437 8.816783 39 H 9.039285 7.172782 6.907048 7.035369 7.137407 40 H 7.155813 5.029502 4.594353 4.575017 4.723053 41 H 4.471115 3.882941 2.718491 3.785193 3.665334 42 H 5.418767 6.151035 5.412202 6.114643 6.041174 43 H 4.457497 5.044655 4.676066 5.090824 5.453517 44 H 2.653066 1.086915 2.180419 2.667933 4.137288 45 H 3.279073 1.087603 2.157068 2.840149 4.205570 46 H 6.161889 4.167622 2.765956 2.155793 1.088097 47 H 6.755828 4.689157 3.499580 2.165697 1.088619 48 H 5.811347 4.236013 2.803073 2.164681 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.425409 0.000000 18 C 2.222775 1.367128 0.000000 19 C 7.717340 6.598694 5.686109 0.000000 20 C 3.586004 2.530526 1.466151 4.220048 0.000000 21 C 4.711683 3.019423 2.496237 3.709493 1.398137 22 C 5.962644 4.395018 3.763842 2.447144 2.416661 23 C 6.306149 5.195538 4.258304 1.427813 2.792237 24 C 5.521382 4.933847 3.752536 2.448202 2.416609 25 C 4.140992 3.756439 2.478202 3.711444 1.397559 26 C 3.835266 6.192558 5.728593 10.280590 6.745022 27 C 4.832324 7.195247 6.543433 10.566938 7.381754 28 C 6.074867 8.472254 7.887049 11.912203 8.757767 29 C 6.521071 8.908567 8.512576 12.927071 9.528912 30 C 5.824398 8.126210 7.909462 12.702173 9.051467 31 C 4.494982 6.773409 6.558168 11.442457 7.717279 32 H 7.039824 8.459063 7.685556 10.041032 7.979467 33 H 5.485209 7.208781 7.030516 11.452465 8.019825 34 H 2.503649 4.249303 3.238410 7.107529 3.831384 35 H 2.116673 4.255869 4.324773 9.777413 5.690271 36 H 3.480403 1.076056 2.205488 6.594701 2.930948 37 H 4.819560 2.726485 2.720139 4.572629 2.154179 38 H 6.850002 5.056390 4.635803 2.664717 3.396908 39 H 6.159557 5.870828 4.619178 2.667142 3.396641 40 H 3.755858 4.023301 2.673797 4.583905 2.142620 41 H 4.855593 7.116031 6.287209 9.838415 6.944579 42 H 7.578585 9.968320 9.584858 13.950859 10.597862 43 H 6.467110 8.670233 8.595820 13.570305 9.808510 44 H 3.050654 4.666865 4.602594 9.546728 5.747199 45 H 2.621850 3.920355 3.444852 7.860525 4.307030 46 H 2.745750 4.790406 4.148550 8.479565 5.022510 47 H 2.700173 4.528972 4.396955 9.376838 5.560222 48 H 3.427233 5.715109 5.378402 10.156591 6.479549 21 22 23 24 25 21 C 0.000000 22 C 1.381194 0.000000 23 C 2.404696 1.398172 0.000000 24 C 2.780672 2.419161 1.396987 0.000000 25 C 2.407824 2.781466 2.405197 1.382456 0.000000 26 C 8.010453 9.054320 9.017915 7.917470 6.705560 27 C 8.711347 9.629392 9.397465 8.181048 7.086237 28 C 10.088228 11.011396 10.762528 9.527828 8.452534 29 C 10.816240 11.836513 11.716785 10.542339 9.389618 30 C 10.267558 11.381448 11.422411 10.346384 9.112515 31 C 8.909758 10.042615 10.138065 9.111308 7.850421 32 H 8.859791 9.423004 9.178453 8.326438 7.691795 33 H 8.965855 10.018745 10.224575 9.407336 8.281596 34 H 5.161867 6.039028 5.864703 4.735518 3.559306 35 H 6.795797 8.059340 8.379485 7.516662 6.144855 36 H 2.916145 4.237657 5.263260 5.278207 4.283545 37 H 1.081002 2.127647 3.379901 3.861484 3.391662 38 H 2.141451 1.080256 2.149756 3.396617 3.861688 39 H 3.860971 3.396955 2.148863 1.080315 2.142152 40 H 3.384470 3.861224 3.385782 2.138434 1.079798 41 H 8.297465 9.103393 8.738237 7.465173 6.468011 42 H 11.891439 12.903202 12.758012 11.564100 10.430513 43 H 10.972645 12.136861 12.263515 11.238026 9.974257 44 H 6.688009 7.863561 8.214863 7.471934 6.225734 45 H 5.276157 6.330556 6.569923 5.821093 4.656970 46 H 6.378094 7.351720 7.219068 6.058829 4.838070 47 H 6.761578 7.902698 8.040242 7.066841 5.765434 48 H 7.788488 8.875650 8.857928 7.737306 6.466795 26 27 28 29 30 26 C 0.000000 27 C 1.390842 0.000000 28 C 2.398655 1.382612 0.000000 29 C 2.816027 2.424465 1.382412 0.000000 30 C 2.437074 2.783414 2.377692 1.387731 0.000000 31 C 1.389658 2.373258 2.711950 2.385199 1.380110 32 H 5.183492 5.182824 5.782355 6.348291 6.342700 33 H 3.340238 4.224859 4.646637 4.370500 3.508223 34 H 3.183017 3.590407 4.972397 5.854282 5.615973 35 H 2.705438 3.936473 4.874056 4.942964 4.030482 36 H 7.235964 8.264004 9.534045 9.935013 9.104291 37 H 8.304181 9.142894 10.501409 11.113262 10.441455 38 H 10.027482 10.649629 12.032230 12.824575 12.320952 39 H 8.147555 8.229579 9.529058 10.638394 10.582130 40 H 5.892465 6.152775 7.500129 8.492511 8.311974 41 H 2.140567 1.078112 2.142557 3.396468 3.861432 42 H 3.895370 3.394929 2.139103 1.079619 2.158967 43 H 3.399962 3.862728 3.372343 2.159775 1.079916 44 H 2.887011 4.182730 5.160534 5.220508 4.249729 45 H 3.444928 4.433607 5.670266 6.125476 5.453000 46 H 3.359190 3.616838 4.722802 5.487924 5.324360 47 H 3.998257 4.617604 5.529446 5.916083 5.449250 48 H 2.664536 3.043432 3.800998 4.218033 3.951751 31 32 33 34 35 31 C 0.000000 32 H 5.784925 0.000000 33 H 2.897888 4.150035 0.000000 34 H 4.418031 5.319479 5.200115 0.000000 35 H 2.795798 7.020207 4.412447 3.510863 0.000000 36 H 7.755269 9.303801 8.052694 5.284454 5.196720 37 H 9.066063 9.275635 9.017885 5.699292 6.814718 38 H 10.967967 10.217499 10.811851 7.063289 8.930251 39 H 9.418706 8.366639 9.793636 5.001681 8.048077 40 H 7.106855 7.202922 7.770163 2.753702 5.593358 41 H 3.357589 5.080156 4.917398 3.149792 4.415068 42 H 3.376613 7.039589 5.143385 6.903033 5.941013 43 H 2.128565 7.028479 3.755590 6.533559 4.520534 44 H 2.960268 5.149506 2.562770 3.526833 2.457738 45 H 4.132077 4.662042 3.720873 2.376760 3.251341 46 H 4.351166 7.430383 6.361100 2.581162 3.053565 47 H 4.501219 8.586115 6.690166 3.872757 2.513859 48 H 3.199964 7.619242 5.749624 3.675959 2.478452 36 37 38 39 40 36 H 0.000000 37 H 2.283539 0.000000 38 H 4.694991 2.453449 0.000000 39 H 6.291103 4.941749 4.287088 0.000000 40 H 4.752815 4.282704 4.941461 2.469767 0.000000 41 H 8.189367 8.841165 10.147756 7.409366 5.483233 42 H 10.990032 12.191765 13.895908 11.621807 9.513988 43 H 9.595155 11.060915 13.042069 11.528024 9.220003 44 H 5.530425 6.675746 8.660026 8.024392 5.823753 45 H 4.820584 5.442184 7.169080 6.361016 4.323243 46 H 5.807044 6.822090 8.376484 6.278638 3.953161 47 H 5.430814 6.959999 8.834559 7.472872 5.096786 48 H 6.718923 8.081144 9.867299 7.989618 5.618371 41 42 43 44 45 41 H 0.000000 42 H 4.275929 0.000000 43 H 4.940800 2.519933 0.000000 44 H 4.640669 6.229935 4.702390 0.000000 45 H 4.474393 7.182396 6.118840 1.768791 0.000000 46 H 3.382033 6.440501 6.187218 4.648653 4.319713 47 H 4.731609 6.820511 6.074856 4.775410 4.899777 48 H 3.324446 5.108104 4.707141 4.427837 4.770882 46 47 48 46 H 0.000000 47 H 1.770494 0.000000 48 H 1.767593 1.767883 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393424 0.0703519 0.0656439 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.7055943687 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.6657718186 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65150.chk" B after Tr= 0.000004 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= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2240 260. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 2986 2432. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54787844 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 -0.000000348 0.000000536 -0.000000599 2 9 0.000000972 0.000001063 0.000000257 3 9 0.000001002 0.000000764 0.000000460 4 8 0.000000094 0.000000006 0.000000091 5 7 0.000000769 -0.000000090 0.000000735 6 7 0.000000631 -0.000000457 0.000000874 7 7 0.000001288 -0.000000145 0.000001253 8 7 -0.000000483 -0.000000030 -0.000000351 9 7 -0.000002076 -0.000002303 -0.000000498 10 6 0.000000973 -0.000000588 0.000001240 11 6 0.000001125 0.000000084 0.000001001 12 6 0.000000483 0.000000129 0.000000367 13 6 0.000000342 0.000000354 0.000000108 14 6 0.000000117 0.000000639 -0.000000297 15 6 -0.000000049 0.000000822 -0.000000567 16 6 -0.000000157 0.000000322 -0.000000362 17 6 -0.000000648 0.000000016 -0.000000627 18 6 -0.000000680 -0.000000220 -0.000000603 19 6 -0.000002056 -0.000001809 -0.000000702 20 6 -0.000001019 -0.000000666 -0.000000534 21 6 -0.000001212 -0.000000940 -0.000000550 22 6 -0.000001416 -0.000001388 -0.000000613 23 6 -0.000001542 -0.000001531 -0.000000488 24 6 -0.000001384 -0.000001262 -0.000000352 25 6 -0.000001051 -0.000000866 -0.000000439 26 6 0.000000694 0.000000620 0.000000233 27 6 0.000000691 0.000000563 0.000000286 28 6 0.000001006 0.000000835 0.000000396 29 6 0.000001305 0.000001179 0.000000469 30 6 0.000001290 0.000001261 0.000000403 31 6 0.000000986 0.000000983 0.000000288 32 1 0.000000994 -0.000000817 0.000001402 33 1 0.000001286 0.000000425 0.000000921 34 1 -0.000000136 -0.000000132 -0.000000051 35 1 0.000000301 0.000000905 -0.000000271 36 1 -0.000000870 -0.000000036 -0.000000744 37 1 -0.000001207 -0.000000788 -0.000000613 38 1 -0.000001705 -0.000001517 -0.000000656 39 1 -0.000001436 -0.000001375 -0.000000422 40 1 -0.000000911 -0.000000651 -0.000000409 41 1 0.000000456 0.000000302 0.000000237 42 1 0.000001540 0.000001386 0.000000559 43 1 0.000001520 0.000001520 0.000000460 44 1 0.000000613 0.000000366 0.000000332 45 1 0.000000220 -0.000000133 0.000000271 46 1 -0.000000256 0.000000579 -0.000000576 47 1 -0.000000227 0.000001030 -0.000000831 48 1 0.000000173 0.000001058 -0.000000489 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002303 RMS 0.000000860 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 0.000000026 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= 5.23D-11 DEPred=-5.85D-12 R=-8.95D+00 Trust test=-8.95D+00 RLast= 2.57D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00173 0.00196 0.00310 0.00371 0.00691 Eigenvalues --- 0.00860 0.01142 0.01376 0.01700 0.01776 Eigenvalues --- 0.01839 0.01878 0.01945 0.02113 0.02127 Eigenvalues --- 0.02183 0.02194 0.02222 0.02231 0.02237 Eigenvalues --- 0.02247 0.02257 0.02267 0.02281 0.02296 Eigenvalues --- 0.02310 0.02319 0.02320 0.02335 0.02404 Eigenvalues --- 0.02503 0.02589 0.02658 0.03770 0.04565 Eigenvalues --- 0.04861 0.05001 0.05392 0.05463 0.05590 Eigenvalues --- 0.05706 0.06019 0.06601 0.06758 0.07133 Eigenvalues --- 0.07617 0.08081 0.08322 0.09526 0.12798 Eigenvalues --- 0.15292 0.15551 0.15887 0.15922 0.15996 Eigenvalues --- 0.16001 0.16001 0.16003 0.16006 0.16021 Eigenvalues --- 0.16031 0.16130 0.16233 0.16700 0.17182 Eigenvalues --- 0.19021 0.19625 0.20968 0.22059 0.22245 Eigenvalues --- 0.22712 0.23006 0.23139 0.23777 0.24111 Eigenvalues --- 0.24488 0.24647 0.24897 0.25001 0.25008 Eigenvalues --- 0.25607 0.25786 0.26023 0.26425 0.27438 Eigenvalues --- 0.29720 0.29863 0.30634 0.30965 0.32535 Eigenvalues --- 0.33769 0.34294 0.34803 0.34988 0.35047 Eigenvalues --- 0.35136 0.35329 0.35526 0.35894 0.35955 Eigenvalues --- 0.35992 0.36022 0.36034 0.36084 0.36179 Eigenvalues --- 0.36504 0.36575 0.36637 0.37341 0.38356 Eigenvalues --- 0.39233 0.41306 0.41933 0.42929 0.43212 Eigenvalues --- 0.43499 0.44250 0.46140 0.46472 0.47200 Eigenvalues --- 0.47266 0.47540 0.48007 0.48353 0.48635 Eigenvalues --- 0.48856 0.50051 0.51082 0.52332 0.52822 Eigenvalues --- 0.53079 0.53695 0.54955 0.56202 0.60955 Eigenvalues --- 0.64658 0.68365 1.29424 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 244 243 242 241 240 239 238 237 236 235 RFO step: Lambda=-8.85299880D-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= 1.72891030D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002388 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27545 0.00000 0.00000 0.00000 0.00000 3.27545 R2 3.23734 0.00000 0.00000 -0.00000 -0.00000 3.23734 R3 2.56532 0.00000 0.00000 0.00000 0.00000 2.56532 R4 2.53478 -0.00000 0.00000 -0.00000 -0.00000 2.53478 R5 2.65006 -0.00000 0.00000 -0.00000 -0.00000 2.65006 R6 1.83392 -0.00000 0.00000 -0.00000 -0.00000 1.83392 R7 2.54775 -0.00000 0.00000 -0.00000 -0.00000 2.54774 R8 2.54093 0.00000 0.00000 0.00000 0.00000 2.54093 R9 2.72097 -0.00000 0.00000 -0.00000 -0.00000 2.72097 R10 2.49165 -0.00000 0.00000 -0.00000 -0.00000 2.49165 R11 2.56303 0.00000 0.00000 0.00000 0.00000 2.56303 R12 2.48691 0.00000 0.00000 -0.00000 -0.00000 2.48691 R13 2.45779 -0.00000 0.00000 -0.00000 -0.00000 2.45779 R14 2.60049 -0.00000 0.00000 0.00000 0.00000 2.60049 R15 2.18994 0.00000 0.00000 0.00000 0.00000 2.18994 R16 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R17 2.03596 0.00000 0.00000 0.00000 0.00000 2.03596 R18 2.92436 -0.00000 0.00000 0.00000 0.00000 2.92436 R19 2.05397 -0.00000 0.00000 -0.00000 -0.00000 2.05397 R20 2.05527 -0.00000 0.00000 -0.00000 -0.00000 2.05527 R21 2.95011 0.00000 0.00000 -0.00000 -0.00000 2.95011 R22 2.86655 -0.00000 0.00000 0.00000 0.00000 2.86655 R23 2.88940 0.00000 0.00000 0.00000 0.00000 2.88940 R24 2.83308 0.00000 0.00000 0.00000 0.00000 2.83308 R25 2.06002 0.00000 0.00000 0.00000 0.00000 2.06002 R26 2.05621 -0.00000 0.00000 0.00000 0.00000 2.05621 R27 2.05719 0.00000 0.00000 0.00000 0.00000 2.05719 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58350 0.00000 0.00000 0.00000 0.00000 2.58350 R30 2.03345 0.00000 0.00000 -0.00000 -0.00000 2.03345 R31 2.77062 -0.00000 0.00000 0.00000 0.00000 2.77062 R32 2.69818 -0.00000 0.00000 -0.00000 -0.00000 2.69818 R33 2.64210 -0.00000 0.00000 0.00000 0.00000 2.64210 R34 2.64100 -0.00000 0.00000 -0.00000 -0.00000 2.64100 R35 2.61008 -0.00000 0.00000 -0.00000 -0.00000 2.61008 R36 2.04280 0.00000 0.00000 -0.00000 -0.00000 2.04280 R37 2.64216 -0.00000 0.00000 -0.00000 -0.00000 2.64216 R38 2.04139 -0.00000 0.00000 -0.00000 -0.00000 2.04139 R39 2.63992 -0.00000 0.00000 -0.00000 -0.00000 2.63992 R40 2.61246 -0.00000 0.00000 -0.00000 -0.00000 2.61246 R41 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R42 2.04052 -0.00000 0.00000 -0.00000 -0.00000 2.04052 R43 2.62831 -0.00000 0.00000 0.00000 0.00000 2.62831 R44 2.62607 0.00000 0.00000 -0.00000 -0.00000 2.62607 R45 2.61276 -0.00000 0.00000 -0.00000 -0.00000 2.61276 R46 2.03734 -0.00000 0.00000 -0.00000 -0.00000 2.03734 R47 2.61238 -0.00000 0.00000 0.00000 0.00000 2.61238 R48 2.62243 0.00000 0.00000 -0.00000 -0.00000 2.62243 R49 2.04018 -0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60803 0.00000 0.00000 0.00000 0.00000 2.60803 R51 2.04075 0.00000 0.00000 -0.00000 -0.00000 2.04075 A1 1.56128 -0.00000 0.00000 -0.00000 -0.00000 1.56128 A2 1.86094 -0.00000 0.00000 -0.00000 -0.00000 1.86094 A3 1.91584 0.00000 0.00000 0.00000 0.00000 1.91584 A4 2.12337 -0.00000 0.00000 0.00000 0.00000 2.12337 A5 2.24138 0.00000 0.00000 0.00000 0.00000 2.24138 A6 1.78269 0.00000 0.00000 0.00000 0.00000 1.78269 A7 1.78443 -0.00000 0.00000 -0.00000 -0.00000 1.78443 A8 1.95915 -0.00000 0.00000 0.00000 0.00000 1.95915 A9 2.01394 0.00000 0.00000 -0.00000 -0.00000 2.01394 A10 2.12032 0.00000 0.00000 0.00000 0.00000 2.12032 A11 2.14890 -0.00000 0.00000 -0.00000 -0.00000 2.14890 A12 1.92785 -0.00000 0.00000 0.00000 0.00000 1.92785 A13 2.13772 0.00000 0.00000 -0.00000 -0.00000 2.13772 A14 2.21756 -0.00000 0.00000 0.00000 0.00000 2.21756 A15 1.97336 -0.00000 0.00000 -0.00000 -0.00000 1.97336 A16 1.88252 0.00000 0.00000 0.00000 0.00000 1.88252 A17 1.88178 0.00000 0.00000 0.00000 0.00000 1.88178 A18 1.92858 0.00000 0.00000 0.00000 0.00000 1.92858 A19 1.89594 0.00000 0.00000 0.00000 0.00000 1.89594 A20 1.90001 -0.00000 0.00000 -0.00000 -0.00000 1.90001 A21 1.91750 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1.98525 A40 2.14614 -0.00000 0.00000 -0.00000 -0.00000 2.14614 A41 2.15178 -0.00000 0.00000 0.00000 0.00000 2.15178 A42 1.92914 -0.00000 0.00000 0.00000 0.00000 1.92914 A43 2.10859 -0.00000 0.00000 -0.00000 -0.00000 2.10859 A44 2.24521 0.00000 0.00000 0.00000 0.00000 2.24521 A45 1.98990 0.00000 0.00000 -0.00000 -0.00000 1.98990 A46 2.08527 0.00000 0.00000 0.00000 0.00000 2.08527 A47 2.20796 -0.00000 0.00000 0.00000 0.00000 2.20796 A48 2.11620 0.00000 0.00000 0.00000 0.00000 2.11620 A49 2.09149 0.00000 0.00000 0.00000 0.00000 2.09149 A50 2.07549 -0.00000 0.00000 -0.00000 -0.00000 2.07549 A51 2.10841 -0.00000 0.00000 0.00000 0.00000 2.10841 A52 2.09659 0.00000 0.00000 0.00000 0.00000 2.09659 A53 2.07806 0.00000 0.00000 -0.00000 -0.00000 2.07805 A54 2.09106 0.00000 0.00000 0.00000 0.00000 2.09106 A55 2.10181 -0.00000 0.00000 -0.00000 -0.00000 2.10181 A56 2.09028 0.00000 0.00000 0.00000 0.00000 2.09028 A57 2.09400 -0.00000 0.00000 -0.00000 -0.00000 2.09400 A58 2.09695 -0.00000 0.00000 0.00000 0.00000 2.09695 A59 2.09222 0.00000 0.00000 -0.00000 -0.00000 2.09222 A60 2.09169 0.00000 0.00000 0.00000 0.00000 2.09169 A61 2.09049 0.00000 0.00000 0.00000 0.00000 2.09049 A62 2.10100 -0.00000 0.00000 -0.00000 -0.00000 2.10100 A63 2.10747 -0.00000 0.00000 0.00000 0.00000 2.10747 A64 2.08015 0.00000 0.00000 0.00000 0.00000 2.08015 A65 2.09555 0.00000 0.00000 -0.00000 -0.00000 2.09555 A66 2.10180 0.00000 0.00000 -0.00000 -0.00000 2.10180 A67 2.13590 0.00000 0.00000 0.00000 0.00000 2.13590 A68 2.04547 -0.00000 0.00000 -0.00000 -0.00000 2.04547 A69 2.08975 0.00000 0.00000 0.00000 0.00000 2.08975 A70 2.08893 -0.00000 0.00000 0.00000 0.00000 2.08893 A71 2.10449 0.00000 0.00000 -0.00000 -0.00000 2.10449 A72 2.07042 -0.00000 0.00000 0.00000 0.00000 2.07042 A73 2.07429 -0.00000 0.00000 0.00000 0.00000 2.07429 A74 2.13847 0.00000 0.00000 -0.00000 -0.00000 2.13847 A75 2.06400 0.00000 0.00000 0.00000 0.00000 2.06400 A76 2.09697 -0.00000 0.00000 0.00000 0.00000 2.09697 A77 2.12219 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-0.00848 D11 -3.13962 0.00000 0.00000 0.00000 0.00000 -3.13962 D12 -3.07259 0.00000 0.00000 -0.00000 -0.00000 -3.07259 D13 0.07945 0.00000 0.00000 -0.00000 -0.00000 0.07945 D14 -1.38410 0.00000 0.00000 -0.00000 -0.00000 -1.38410 D15 2.76128 0.00000 0.00000 -0.00000 -0.00000 2.76128 D16 0.71209 -0.00000 0.00000 -0.00000 -0.00000 0.71209 D17 1.67181 0.00000 0.00000 0.00000 0.00000 1.67181 D18 -0.46600 0.00000 0.00000 0.00000 0.00000 -0.46600 D19 -2.51518 -0.00000 0.00000 0.00000 0.00000 -2.51518 D20 -0.00246 0.00000 0.00000 0.00000 0.00000 -0.00246 D21 3.13092 0.00000 0.00000 0.00000 0.00000 3.13093 D22 -0.00238 0.00000 0.00000 -0.00000 -0.00000 -0.00238 D23 -3.13562 0.00000 0.00000 -0.00000 -0.00000 -3.13562 D24 0.00638 -0.00000 0.00000 -0.00000 -0.00000 0.00638 D25 3.13693 0.00000 0.00000 0.00000 0.00000 3.13693 D26 -0.00567 0.00000 0.00000 0.00000 0.00000 -0.00567 D27 -3.14060 0.00000 0.00000 0.00001 0.00001 -3.14060 D28 0.01041 0.00000 0.00000 -0.00000 -0.00000 0.01041 D29 -3.14120 -0.00000 0.00000 0.00000 0.00000 -3.14120 D30 1.22801 -0.00000 0.00000 -0.00000 -0.00000 1.22801 D31 -2.94089 -0.00000 0.00000 -0.00000 -0.00000 -2.94089 D32 -0.83127 -0.00000 0.00000 -0.00000 -0.00000 -0.83127 D33 -2.94327 -0.00000 0.00000 -0.00000 -0.00000 -2.94327 D34 -0.82898 -0.00000 0.00000 -0.00000 -0.00000 -0.82899 D35 1.28064 -0.00000 0.00000 -0.00000 -0.00000 1.28064 D36 -0.86007 0.00000 0.00000 -0.00000 -0.00000 -0.86007 D37 1.25421 0.00000 0.00000 -0.00000 -0.00000 1.25421 D38 -2.91935 -0.00000 0.00000 -0.00000 -0.00000 -2.91935 D39 -0.96851 0.00000 0.00000 -0.00000 -0.00000 -0.96852 D40 1.15674 -0.00000 0.00000 -0.00000 -0.00000 1.15674 D41 -3.06405 0.00000 0.00000 -0.00000 -0.00000 -3.06405 D42 -3.07651 0.00000 0.00000 -0.00000 -0.00000 -3.07651 D43 -0.95126 -0.00000 0.00000 -0.00000 -0.00000 -0.95126 D44 1.11114 0.00000 0.00000 -0.00000 -0.00000 1.11113 D45 1.08151 -0.00000 0.00000 -0.00000 -0.00000 1.08151 D46 -3.07641 -0.00000 0.00000 -0.00000 -0.00000 -3.07642 D47 -1.01402 0.00000 0.00000 -0.00000 -0.00000 -1.01402 D48 0.07373 0.00000 0.00000 0.00000 0.00000 0.07373 D49 -3.07216 -0.00000 0.00000 0.00000 0.00000 -3.07216 D50 2.16480 -0.00000 0.00000 0.00000 0.00000 2.16480 D51 -0.98109 -0.00000 0.00000 0.00000 0.00000 -0.98109 D52 -2.01543 0.00000 0.00000 0.00000 0.00000 -2.01543 D53 1.12187 0.00000 0.00000 0.00000 0.00000 1.12187 D54 1.01590 0.00000 0.00000 -0.00000 -0.00000 1.01590 D55 3.11179 0.00000 0.00000 -0.00000 -0.00000 3.11179 D56 -1.07365 0.00000 0.00000 -0.00000 -0.00000 -1.07366 D57 -1.11028 -0.00000 0.00000 -0.00001 -0.00001 -1.11028 D58 0.98561 -0.00000 0.00000 -0.00001 -0.00001 0.98561 D59 3.08336 -0.00000 0.00000 -0.00001 -0.00001 3.08335 D60 3.09133 0.00000 0.00000 -0.00000 -0.00000 3.09132 D61 -1.09597 0.00000 0.00000 -0.00000 -0.00000 -1.09597 D62 1.00177 0.00000 0.00000 -0.00000 -0.00000 1.00177 D63 2.29779 0.00000 0.00000 0.00002 0.00002 2.29780 D64 -0.85107 0.00000 0.00000 0.00001 0.00001 -0.85106 D65 -1.84628 0.00000 0.00000 0.00002 0.00002 -1.84627 D66 1.28804 0.00000 0.00000 0.00001 0.00001 1.28805 D67 0.24573 0.00000 0.00000 0.00002 0.00002 0.24574 D68 -2.90313 0.00000 0.00000 0.00001 0.00001 -2.90312 D69 -0.01030 -0.00000 0.00000 0.00000 0.00000 -0.01030 D70 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D71 3.10739 0.00000 0.00000 0.00000 0.00000 3.10739 D72 -0.02335 0.00000 0.00000 0.00000 0.00000 -0.02335 D73 2.90730 0.00000 0.00000 0.00003 0.00003 2.90732 D74 -0.23430 0.00000 0.00000 0.00003 0.00003 -0.23428 D75 -0.24568 0.00000 0.00000 0.00003 0.00003 -0.24565 D76 2.89591 0.00000 0.00000 0.00003 0.00003 2.89593 D77 3.13284 -0.00000 0.00000 0.00000 0.00000 3.13284 D78 -0.02646 0.00000 0.00000 0.00000 0.00000 -0.02646 D79 -0.00874 -0.00000 0.00000 0.00000 0.00000 -0.00874 D80 3.11514 0.00000 0.00000 0.00000 0.00000 3.11514 D81 -3.13592 -0.00000 0.00000 -0.00000 -0.00000 -3.13592 D82 -0.00167 0.00000 0.00000 -0.00000 -0.00000 -0.00168 D83 0.00567 -0.00000 0.00000 -0.00000 -0.00000 0.00567 D84 3.13991 0.00000 0.00000 -0.00000 -0.00000 3.13991 D85 0.00561 0.00000 0.00000 -0.00000 -0.00000 0.00561 D86 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D87 -3.11845 0.00000 0.00000 -0.00000 -0.00000 -3.11846 D88 0.01439 -0.00000 0.00000 -0.00000 -0.00000 0.01439 D89 3.13984 -0.00000 0.00000 -0.00000 -0.00000 3.13984 D90 0.00067 -0.00000 0.00000 -0.00000 -0.00000 0.00067 D91 0.00693 -0.00000 0.00000 -0.00000 -0.00000 0.00693 D92 -3.13223 -0.00000 0.00000 -0.00000 -0.00000 -3.13223 D93 3.14032 -0.00000 0.00000 0.00000 0.00000 3.14032 D94 0.00122 -0.00000 0.00000 -0.00000 -0.00000 0.00122 D95 -0.00370 -0.00000 0.00000 0.00000 0.00000 -0.00370 D96 3.14038 -0.00000 0.00000 0.00000 0.00000 3.14038 D97 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D98 -3.13370 -0.00000 0.00000 0.00000 0.00000 -3.13370 D99 3.13957 0.00000 0.00000 0.00000 0.00000 3.13957 D100 0.00539 -0.00000 0.00000 0.00000 0.00000 0.00539 D101 3.13400 -0.00000 0.00000 -0.00000 -0.00000 3.13400 D102 -0.01415 -0.00000 0.00000 -0.00000 -0.00000 -0.01415 D103 -0.00351 -0.00000 0.00000 0.00000 0.00000 -0.00351 D104 3.13152 0.00000 0.00000 0.00000 0.00000 3.13152 D105 0.03077 0.00000 0.00000 0.00000 0.00000 0.03078 D106 -3.13430 0.00000 0.00000 0.00000 0.00000 -3.13430 D107 -3.11498 0.00000 0.00000 -0.00000 -0.00000 -3.11499 D108 0.00313 -0.00000 0.00000 -0.00000 -0.00000 0.00313 D109 -3.14026 0.00000 0.00000 0.00000 0.00000 -3.14026 D110 -0.00066 0.00000 0.00000 -0.00000 -0.00000 -0.00066 D111 0.00795 -0.00000 0.00000 -0.00000 -0.00000 0.00795 D112 -3.13564 -0.00000 0.00000 -0.00000 -0.00000 -3.13564 D113 -3.13826 -0.00000 0.00000 -0.00000 -0.00000 -3.13826 D114 -0.00363 -0.00000 0.00000 -0.00000 -0.00000 -0.00363 D115 0.00534 -0.00000 0.00000 0.00000 0.00000 0.00534 D116 3.13996 -0.00000 0.00000 0.00000 0.00000 3.13996 D117 -0.00564 -0.00000 0.00000 -0.00000 -0.00000 -0.00564 D118 3.13151 -0.00000 0.00000 0.00000 0.00000 3.13151 D119 -3.14016 -0.00000 0.00000 -0.00000 -0.00000 -3.14016 D120 -0.00302 -0.00000 0.00000 0.00000 0.00000 -0.00302 D121 3.11986 0.00000 0.00000 0.00000 0.00000 3.11986 D122 0.00151 0.00000 0.00000 0.00000 0.00000 0.00151 D123 -0.01739 0.00000 0.00000 0.00000 0.00000 -0.01739 D124 -3.13574 0.00000 0.00000 0.00000 0.00000 -3.13574 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000150 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-5.010927D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901159 8.086269 6.690731 2 9 0 -1.728363 11.014392 3.034134 3 9 0 2.309219 9.219928 -0.088463 4 8 0 1.183019 8.321553 4.465787 5 7 0 1.082117 11.276527 4.991510 6 7 0 2.353314 11.065651 5.388065 7 7 0 2.189134 12.999825 4.228906 8 7 0 -0.473193 7.322546 6.508633 9 7 0 3.562769 4.013020 12.045131 10 6 0 2.973066 12.125770 4.907892 11 6 0 1.006485 12.426890 4.299480 12 6 0 0.044195 10.308588 5.234527 13 6 0 0.064048 9.132850 4.228538 14 6 0 -1.251573 8.307424 4.386447 15 6 0 -1.243551 7.077589 3.477986 16 6 0 -1.419512 7.883125 5.814513 17 6 0 -2.169798 7.365882 8.062209 18 6 0 -0.873574 7.026027 7.791395 19 6 0 2.812870 4.525994 11.325770 20 6 0 0.072003 6.389153 8.713282 21 6 0 -0.186755 6.321709 10.085609 22 6 0 0.705702 5.710450 10.944434 23 6 0 1.886744 5.156838 10.440910 24 6 0 2.159086 5.225065 9.072427 25 6 0 1.257303 5.835984 8.221104 26 6 0 0.181198 9.636754 2.802572 27 6 0 1.215622 9.197565 1.983107 28 6 0 1.303573 9.659250 0.682828 29 6 0 0.394435 10.553034 0.148336 30 6 0 -0.638784 11.002667 0.958327 31 6 0 -0.723225 10.538860 2.255422 32 1 0 4.028641 12.277091 5.059651 33 1 0 0.081401 12.794391 3.887267 34 1 0 1.035045 7.887696 5.321170 35 1 0 -2.084297 8.956785 4.115802 36 1 0 -2.728258 7.215753 8.969668 37 1 0 -1.085769 6.764763 10.490631 38 1 0 0.501009 5.664353 12.004117 39 1 0 3.072649 4.797768 8.685259 40 1 0 1.460766 5.884274 7.161749 41 1 0 1.945477 8.504554 2.369596 42 1 0 0.500674 10.889583 -0.871970 43 1 0 -1.373825 11.707998 0.599938 44 1 0 -0.910508 10.826679 5.195706 45 1 0 0.187964 9.910932 6.236565 46 1 0 -0.383998 6.452766 3.711910 47 1 0 -2.151532 6.493607 3.618081 48 1 0 -1.181210 7.376840 2.433268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829085 0.000000 3 F 8.625004 5.410432 0.000000 4 O 4.656850 4.216297 4.776672 0.000000 5 N 5.378809 3.434942 5.616182 3.003071 0.000000 6 N 6.179251 4.712080 5.779360 3.122541 1.348208 7 N 7.490974 4.551505 5.739487 4.791097 2.185591 8 N 2.551755 5.222770 7.406993 2.813232 4.511609 9 N 9.329701 12.578289 13.263008 9.037318 10.424286 10 C 7.348646 5.181656 5.817918 4.227504 2.074583 11 C 6.311003 3.328009 5.588896 4.112495 1.344604 12 C 3.966654 2.912362 5.886402 2.415820 1.439876 13 C 3.993768 2.859989 4.866710 1.402351 2.492777 14 C 2.842494 3.063291 5.791090 2.435926 3.824628 15 C 3.753243 3.991299 5.470955 2.900248 5.032948 16 C 1.733293 4.198896 7.108840 2.963857 4.295423 17 C 1.713126 6.228004 9.483277 5.008887 5.941152 18 C 2.539031 6.266518 8.776989 4.119178 5.452598 19 C 8.173694 11.466182 12.351979 8.007624 9.417433 20 C 3.976255 7.542338 9.512578 4.796847 6.225619 21 C 4.691147 8.609363 10.869283 6.120299 7.218733 22 C 6.062009 9.830021 11.688136 7.001325 8.158443 23 C 6.750513 10.111393 11.294020 6.797996 8.233710 24 C 6.282121 9.224399 9.995167 5.635785 7.377936 25 C 4.969772 7.914213 9.033632 4.503996 6.329334 26 C 5.198337 2.365994 3.613904 2.345140 2.879576 27 C 6.351739 3.615600 2.342618 2.632899 3.659288 28 C 7.499929 4.069114 1.341349 4.014318 4.607533 29 C 7.729735 3.612056 2.345132 4.923592 4.944965 30 C 6.817931 2.344418 3.600646 4.775942 4.393525 31 C 5.516391 1.357507 4.053282 3.665505 3.359998 32 H 8.261086 6.232192 6.229425 4.908821 3.112520 33 H 6.238709 2.677961 5.791924 4.642686 2.127133 34 H 4.172389 4.758486 5.715111 0.970468 3.405153 35 H 2.838190 2.351689 6.086713 3.346844 4.021721 36 H 2.445658 7.117584 10.556639 6.066781 6.843579 37 H 4.413758 8.606487 11.378533 6.623424 7.436133 38 H 6.758144 10.679589 12.733508 8.021987 9.000602 39 H 7.104841 9.676329 9.854771 5.813063 7.718829 40 H 4.908873 7.316137 8.025711 3.644953 5.824921 41 H 6.506693 4.498666 2.585754 2.238045 3.911989 42 H 8.753599 4.499093 2.583111 5.962552 5.904930 43 H 7.248960 2.555797 4.497688 5.740231 5.050121 44 H 3.702383 2.318731 6.393022 3.345340 2.052953 45 H 3.616399 3.891722 6.706951 2.579131 2.052930 46 H 4.228216 4.803658 5.417882 2.552692 5.201494 47 H 3.541142 4.577944 6.408557 3.896052 5.934569 48 H 4.646236 3.727225 4.683929 3.257789 5.184091 6 7 8 9 10 6 N 0.000000 7 N 2.260892 0.000000 8 N 4.822411 6.672079 0.000000 9 N 9.773378 11.989283 7.608861 0.000000 10 C 1.318526 1.356297 6.124543 10.821490 0.000000 11 C 2.202711 1.316014 5.755357 11.718486 2.080451 12 C 2.434902 3.585358 3.287473 9.919620 3.462243 13 C 3.212625 4.412424 2.960518 9.977617 4.228649 14 C 4.648254 5.820817 2.465672 10.013753 5.718325 15 C 5.700042 6.886224 3.136603 10.290203 6.731168 16 C 4.954245 6.458877 1.300604 8.866873 6.173876 17 C 6.426343 8.089241 2.300858 7.743880 7.684745 18 C 5.701523 7.599853 1.376120 6.844970 7.008467 19 C 8.845035 11.070697 6.467126 1.158867 9.948438 20 C 6.175037 8.263949 2.455389 5.378910 7.470337 21 C 7.143098 9.194730 3.725383 4.819616 8.395257 22 C 7.890883 10.021670 4.864666 3.500805 9.095994 23 C 7.788646 10.009639 5.071725 2.586678 8.964396 24 C 6.908306 9.160103 4.230999 3.503762 8.100966 25 C 6.047873 8.253882 2.852550 4.823023 7.313182 26 C 3.666689 4.168510 4.417994 11.335180 4.292097 27 C 4.046953 4.522004 5.181522 11.559971 4.496372 28 C 5.021869 4.951598 6.523579 12.887428 5.169341 29 C 5.617361 5.085153 7.186251 13.940726 5.637038 30 C 5.345952 4.762609 6.661578 13.763192 5.468627 31 C 4.422222 4.293346 5.338258 12.521770 4.818344 32 H 2.093362 2.143891 6.849349 10.830920 1.077111 33 H 3.225294 2.145101 6.092637 12.481312 3.138543 34 H 3.441179 5.353394 2.001061 8.161750 4.678461 35 H 5.075269 5.883976 3.315424 10.918078 6.020531 36 H 7.312453 8.950478 3.339673 7.700195 8.550520 37 H 7.507404 9.423916 4.067269 5.621162 8.739652 38 H 8.739405 10.821868 5.822287 3.478930 9.910469 39 H 7.118658 9.376215 4.866744 3.484938 8.244879 40 H 5.548808 7.730663 2.497075 5.636260 6.806115 41 H 3.979536 4.870714 4.937482 10.789138 4.540054 42 H 6.530797 5.772604 8.255027 14.950419 6.406846 43 H 6.101666 5.247180 7.413231 14.648382 6.134204 44 H 3.278208 3.907051 3.767489 10.646633 4.105195 45 H 2.596549 4.192450 2.685310 8.939469 3.798378 46 H 5.619705 7.053529 2.930210 9.537919 6.699494 47 H 6.658083 7.845085 3.443726 10.479586 7.723107 48 H 5.901780 6.797168 4.136766 11.234257 6.777470 11 12 13 14 15 11 C 0.000000 12 C 2.507493 0.000000 13 C 3.426940 1.547503 0.000000 14 C 4.698552 2.530397 1.561129 0.000000 15 C 5.861104 3.896547 2.548969 1.529006 0.000000 16 C 5.369040 2.891659 2.505610 1.499202 2.477742 17 C 7.061212 4.642960 4.775907 3.903956 4.685739 18 C 6.700553 4.260878 4.244030 3.657668 4.329554 19 C 10.726413 8.843483 8.896620 8.886682 9.195265 20 C 7.537186 5.240656 5.257458 4.914582 5.441778 21 C 8.495666 6.283434 6.501593 6.128406 6.734156 22 C 9.452854 7.360944 7.564906 7.320000 7.836868 23 C 9.557493 7.552611 7.597662 7.512107 7.872124 24 C 8.716409 6.711515 6.566828 6.564445 6.804965 25 C 7.673466 5.513207 5.313546 5.206445 5.503910 26 C 3.272108 2.526763 1.516911 2.515672 3.005898 27 C 3.979681 3.630198 2.524335 3.557448 3.574422 28 C 4.563799 4.767141 3.792832 4.698191 4.578835 29 C 4.595426 5.104092 4.332911 5.070866 5.084121 30 C 3.987308 4.385670 3.832032 4.403618 4.703262 31 C 3.276389 3.084967 2.547518 3.130451 3.707533 32 H 3.119893 4.447628 5.127865 6.640190 7.571823 33 H 1.077384 2.827669 3.677451 4.707321 5.882588 34 H 4.652843 2.617252 1.920180 2.505694 3.040658 35 H 4.650623 2.758513 2.158494 1.090114 2.155236 36 H 7.931892 5.586000 5.826710 4.937435 5.690519 37 H 8.646824 6.439110 6.792918 6.298283 7.021392 38 H 10.263959 8.222223 8.525318 8.251441 8.816782 39 H 9.039225 7.172741 6.907024 7.035366 7.137426 40 H 7.155751 5.029454 4.594322 4.575013 4.723075 41 H 4.471116 3.882942 2.718491 3.785191 3.665332 42 H 5.418769 6.151035 5.412202 6.114643 6.041170 43 H 4.457498 5.044655 4.676066 5.090824 5.453514 44 H 2.653066 1.086915 2.180420 2.667933 4.137288 45 H 3.279073 1.087603 2.157068 2.840149 4.205571 46 H 6.161886 4.167622 2.765954 2.155793 1.088097 47 H 6.755829 4.689157 3.499580 2.165697 1.088619 48 H 5.811348 4.236014 2.803075 2.164681 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.425409 0.000000 18 C 2.222775 1.367128 0.000000 19 C 7.717340 6.598694 5.686109 0.000000 20 C 3.586005 2.530527 1.466151 4.220048 0.000000 21 C 4.711685 3.019421 2.496238 3.709493 1.398137 22 C 5.962645 4.395017 3.763842 2.447143 2.416661 23 C 6.306150 5.195539 4.258304 1.427813 2.792237 24 C 5.521381 4.933850 3.752537 2.448201 2.416610 25 C 4.140991 3.756442 2.478203 3.711443 1.397559 26 C 3.835267 6.192562 5.728594 10.280587 6.745022 27 C 4.832323 7.195249 6.543433 10.566935 7.381753 28 C 6.074866 8.472256 7.887050 11.912200 8.757767 29 C 6.521072 8.908570 8.512577 12.927067 9.528912 30 C 5.824399 8.126215 7.909464 12.702169 9.051467 31 C 4.494983 6.773415 6.558170 11.442453 7.717280 32 H 7.039825 8.459077 7.685559 10.041008 7.979462 33 H 5.485212 7.208797 7.030520 11.452451 8.019824 34 H 2.503649 4.249306 3.238412 7.107526 3.831384 35 H 2.116673 4.255868 4.324773 9.777412 5.690271 36 H 3.480403 1.076056 2.205488 6.594704 2.930949 37 H 4.819565 2.726481 2.720140 4.572628 2.154180 38 H 6.850004 5.056387 4.635803 2.664716 3.396908 39 H 6.159555 5.870831 4.619178 2.667142 3.396641 40 H 3.755856 4.023306 2.673798 4.583905 2.142620 41 H 4.855592 7.116032 6.287209 9.838413 6.944579 42 H 7.578585 9.968322 9.584859 13.950855 10.597862 43 H 6.467111 8.670239 8.595822 13.570301 9.808510 44 H 3.050659 4.666880 4.602599 9.546720 5.747200 45 H 2.621853 3.920370 3.444856 7.860514 4.307029 46 H 2.745752 4.790404 4.148555 8.479580 5.022519 47 H 2.700171 4.528959 4.396953 9.376846 5.560223 48 H 3.427233 5.715103 5.378404 10.156603 6.479555 21 22 23 24 25 21 C 0.000000 22 C 1.381194 0.000000 23 C 2.404696 1.398172 0.000000 24 C 2.780672 2.419160 1.396986 0.000000 25 C 2.407823 2.781465 2.405197 1.382456 0.000000 26 C 8.010464 9.054329 9.017912 7.917456 6.705545 27 C 8.711357 9.629401 9.397463 8.181035 7.086223 28 C 10.088238 11.011404 10.762526 9.527815 8.452521 29 C 10.816251 11.836521 11.716782 10.542326 9.389605 30 C 10.267570 11.381456 11.422408 10.346371 9.112502 31 C 8.909769 10.042624 10.138062 9.111294 7.850407 32 H 8.859819 9.423023 9.178435 8.326384 7.691746 33 H 8.965878 10.018761 10.224564 9.407303 8.281565 34 H 5.161879 6.039037 5.864701 4.735504 3.559289 35 H 6.795800 8.059342 8.379485 7.516659 6.144851 36 H 2.916141 4.237655 5.263263 5.278213 4.283551 37 H 1.081002 2.127646 3.379901 3.861484 3.391662 38 H 2.141450 1.080256 2.149756 3.396616 3.861687 39 H 3.860971 3.396955 2.148863 1.080315 2.142152 40 H 3.384470 3.861223 3.385782 2.138433 1.079797 41 H 8.297475 9.103401 8.738236 7.465160 6.467998 42 H 11.891450 12.903211 12.758009 11.564087 10.430501 43 H 10.972657 12.136869 12.263512 11.238013 9.974244 44 H 6.688029 7.863575 8.214858 7.471911 6.225711 45 H 5.276180 6.330571 6.569915 5.821063 4.656939 46 H 6.378097 7.351726 7.219081 6.058850 4.838090 47 H 6.761569 7.902693 8.040250 7.066860 5.765452 48 H 7.788489 8.875654 8.857938 7.737321 6.466809 26 27 28 29 30 26 C 0.000000 27 C 1.390842 0.000000 28 C 2.398656 1.382612 0.000000 29 C 2.816027 2.424465 1.382412 0.000000 30 C 2.437074 2.783414 2.377692 1.387731 0.000000 31 C 1.389658 2.373258 2.711950 2.385199 1.380110 32 H 5.183494 5.182826 5.782358 6.348295 6.342703 33 H 3.340238 4.224860 4.646638 4.370501 3.508224 34 H 3.183016 3.590407 4.972397 5.854282 5.615973 35 H 2.705438 3.936474 4.874057 4.942965 4.030483 36 H 7.235969 8.264006 9.534047 9.935016 9.104296 37 H 8.304203 9.142914 10.501429 11.113283 10.441478 38 H 10.027496 10.649643 12.032244 12.824590 12.320967 39 H 8.147532 8.229556 9.529036 10.638372 10.582107 40 H 5.892438 6.152749 7.500105 8.492487 8.311950 41 H 2.140567 1.078112 2.142557 3.396468 3.861432 42 H 3.895370 3.394929 2.139103 1.079619 2.158967 43 H 3.399962 3.862727 3.372343 2.159775 1.079916 44 H 2.887011 4.182730 5.160534 5.220507 4.249728 45 H 3.444928 4.433608 5.670267 6.125476 5.453000 46 H 3.359185 3.616830 4.722793 5.487915 5.324354 47 H 3.998257 4.617603 5.529445 5.916082 5.449250 48 H 2.664536 3.043433 3.800998 4.218030 3.951747 31 32 33 34 35 31 C 0.000000 32 H 5.784927 0.000000 33 H 2.897889 4.150035 0.000000 34 H 4.418030 5.319474 5.200113 0.000000 35 H 2.795799 7.020207 4.412448 3.510863 0.000000 36 H 7.755275 9.303820 8.052713 5.284458 5.196719 37 H 9.066086 9.275694 9.017933 5.699312 6.814724 38 H 10.967982 10.217539 10.811881 7.063302 8.930254 39 H 9.418683 8.366554 9.793583 5.001658 8.048071 40 H 7.106830 7.202840 7.770109 2.753664 5.593352 41 H 3.357589 5.080158 4.917398 3.149792 4.415068 42 H 3.376613 7.039593 5.143386 6.903033 5.941014 43 H 2.128565 7.028481 3.755591 6.533559 4.520535 44 H 2.960267 5.149506 2.562770 3.526832 2.457738 45 H 4.132077 4.662042 3.720873 2.376759 3.251339 46 H 4.351161 7.430381 6.361097 2.581167 3.053565 47 H 4.501220 8.586114 6.690167 3.872759 2.513860 48 H 3.199961 7.619245 5.749623 3.675967 2.478450 36 37 38 39 40 36 H 0.000000 37 H 2.283527 0.000000 38 H 4.694986 2.453448 0.000000 39 H 6.291110 4.941749 4.287088 0.000000 40 H 4.752824 4.282705 4.941461 2.469766 0.000000 41 H 8.189368 8.841184 10.147770 7.409344 5.483205 42 H 10.990035 12.191786 13.895922 11.621785 9.513965 43 H 9.595162 11.060938 13.042084 11.528001 9.219980 44 H 5.530442 6.675785 8.660050 8.024356 5.823713 45 H 4.820600 5.442228 7.169106 6.360971 4.323189 46 H 5.807041 6.822088 8.376487 6.278664 3.953192 47 H 5.430800 6.959980 8.834548 7.472899 5.096819 48 H 6.718916 8.081141 9.867301 7.989637 5.618391 41 42 43 44 45 41 H 0.000000 42 H 4.275928 0.000000 43 H 4.940800 2.519933 0.000000 44 H 4.640669 6.229934 4.702389 0.000000 45 H 4.474394 7.182397 6.118840 1.768791 0.000000 46 H 3.382025 6.440493 6.187212 4.648653 4.319715 47 H 4.731607 6.820511 6.074857 4.775411 4.899777 48 H 3.324449 5.108101 4.707136 4.427836 4.770884 46 47 48 46 H 0.000000 47 H 1.770494 0.000000 48 H 1.767593 1.767883 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393421 0.0703520 0.0656438 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.7055106621 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.6656881157 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65150.chk" B after Tr= -0.000012 -0.000008 0.000011 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 199 130. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 1305 831. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54787844 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 -0.000000127 0.000000466 -0.000000522 2 9 0.000000997 0.000001035 0.000000238 3 9 0.000001044 0.000000756 0.000000435 4 8 0.000000147 -0.000000006 0.000000076 5 7 0.000000573 0.000000011 0.000000752 6 7 0.000000778 -0.000000574 0.000000889 7 7 0.000001318 -0.000000295 0.000001335 8 7 -0.000000347 -0.000000044 -0.000000578 9 7 -0.000002150 -0.000002225 -0.000000570 10 6 0.000000948 -0.000000356 0.000001154 11 6 0.000001194 0.000000089 0.000000956 12 6 0.000000486 0.000000042 0.000000306 13 6 0.000000278 0.000000431 0.000000090 14 6 0.000000130 0.000000623 -0.000000288 15 6 -0.000000091 0.000000874 -0.000000526 16 6 -0.000000386 0.000000413 -0.000000513 17 6 -0.000000810 0.000000105 -0.000000653 18 6 -0.000000881 -0.000000246 -0.000000315 19 6 -0.000001658 -0.000002143 -0.000000332 20 6 -0.000001020 -0.000000673 -0.000000459 21 6 -0.000001280 -0.000000863 -0.000000563 22 6 -0.000001614 -0.000001248 -0.000000553 23 6 -0.000001648 -0.000001451 -0.000000508 24 6 -0.000001341 -0.000001289 -0.000000602 25 6 -0.000001070 -0.000000881 -0.000000525 26 6 0.000000681 0.000000636 0.000000216 27 6 0.000000709 0.000000548 0.000000293 28 6 0.000000947 0.000000873 0.000000401 29 6 0.000001319 0.000001183 0.000000458 30 6 0.000001288 0.000001234 0.000000447 31 6 0.000000939 0.000001023 0.000000276 32 1 0.000000970 -0.000000839 0.000001419 33 1 0.000001292 0.000000432 0.000000921 34 1 -0.000000139 -0.000000148 -0.000000024 35 1 0.000000325 0.000000879 -0.000000258 36 1 -0.000000797 -0.000000042 -0.000000775 37 1 -0.000001163 -0.000000739 -0.000000622 38 1 -0.000001667 -0.000001492 -0.000000580 39 1 -0.000001376 -0.000001463 -0.000000437 40 1 -0.000000923 -0.000000683 -0.000000488 41 1 0.000000478 0.000000298 0.000000253 42 1 0.000001545 0.000001384 0.000000561 43 1 0.000001519 0.000001511 0.000000465 44 1 0.000000597 0.000000371 0.000000320 45 1 0.000000236 -0.000000150 0.000000336 46 1 -0.000000231 0.000000549 -0.000000578 47 1 -0.000000215 0.000001041 -0.000000838 48 1 0.000000196 0.000001046 -0.000000491 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002225 RMS 0.000000861 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000278 RMS 0.000000064 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= -1.41D-11 DEPred=-5.01D-12 R= 2.81D+00 Trust test= 2.81D+00 RLast= 6.73D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00173 0.00196 0.00310 0.00371 0.00691 Eigenvalues --- 0.00860 0.01142 0.01376 0.01700 0.01776 Eigenvalues --- 0.01839 0.01878 0.01945 0.02113 0.02127 Eigenvalues --- 0.02183 0.02194 0.02222 0.02231 0.02237 Eigenvalues --- 0.02247 0.02257 0.02267 0.02281 0.02296 Eigenvalues --- 0.02310 0.02319 0.02320 0.02335 0.02404 Eigenvalues --- 0.02503 0.02589 0.02658 0.03770 0.04565 Eigenvalues --- 0.04861 0.05001 0.05392 0.05463 0.05590 Eigenvalues --- 0.05706 0.06019 0.06601 0.06758 0.07133 Eigenvalues --- 0.07617 0.08081 0.08322 0.09526 0.12798 Eigenvalues --- 0.15292 0.15551 0.15887 0.15922 0.15996 Eigenvalues --- 0.16001 0.16001 0.16003 0.16006 0.16021 Eigenvalues --- 0.16031 0.16130 0.16233 0.16700 0.17182 Eigenvalues --- 0.19021 0.19625 0.20968 0.22059 0.22245 Eigenvalues --- 0.22712 0.23006 0.23139 0.23777 0.24111 Eigenvalues --- 0.24488 0.24647 0.24897 0.25001 0.25008 Eigenvalues --- 0.25607 0.25786 0.26023 0.26425 0.27438 Eigenvalues --- 0.29720 0.29863 0.30634 0.30965 0.32535 Eigenvalues --- 0.33769 0.34294 0.34803 0.34988 0.35047 Eigenvalues --- 0.35136 0.35329 0.35526 0.35894 0.35955 Eigenvalues --- 0.35992 0.36022 0.36034 0.36084 0.36179 Eigenvalues --- 0.36504 0.36575 0.36637 0.37341 0.38356 Eigenvalues --- 0.39233 0.41306 0.41933 0.42929 0.43212 Eigenvalues --- 0.43499 0.44250 0.46140 0.46472 0.47200 Eigenvalues --- 0.47266 0.47540 0.48007 0.48353 0.48635 Eigenvalues --- 0.48856 0.50051 0.51082 0.52332 0.52822 Eigenvalues --- 0.53079 0.53695 0.54955 0.56202 0.60955 Eigenvalues --- 0.64658 0.68365 1.29424 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 245 244 243 242 241 240 239 238 237 236 RFO step: Lambda=-1.00375900D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.19822 0.80178 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001892 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27545 -0.00000 -0.00000 0.00000 -0.00000 3.27545 R2 3.23734 -0.00000 0.00000 0.00000 0.00000 3.23734 R3 2.56532 -0.00000 -0.00000 0.00000 -0.00000 2.56532 R4 2.53478 0.00000 0.00000 0.00000 0.00000 2.53478 R5 2.65006 0.00000 0.00000 0.00000 0.00000 2.65006 R6 1.83392 0.00000 0.00000 -0.00000 0.00000 1.83392 R7 2.54774 0.00000 0.00000 0.00000 0.00000 2.54775 R8 2.54093 -0.00000 -0.00000 -0.00000 -0.00000 2.54093 R9 2.72097 0.00000 0.00000 -0.00000 0.00000 2.72097 R10 2.49165 0.00000 0.00000 -0.00000 -0.00000 2.49165 R11 2.56303 -0.00000 -0.00000 0.00000 -0.00000 2.56303 R12 2.48691 -0.00000 0.00000 0.00000 0.00000 2.48691 R13 2.45779 0.00000 0.00000 -0.00000 0.00000 2.45779 R14 2.60049 0.00000 -0.00000 -0.00000 -0.00000 2.60049 R15 2.18994 -0.00000 -0.00000 0.00000 -0.00000 2.18994 R16 2.03545 -0.00000 -0.00000 0.00000 0.00000 2.03545 R17 2.03596 0.00000 -0.00000 0.00000 0.00000 2.03596 R18 2.92436 -0.00000 -0.00000 -0.00000 -0.00000 2.92436 R19 2.05397 0.00000 0.00000 -0.00000 0.00000 2.05397 R20 2.05527 0.00000 0.00000 -0.00000 0.00000 2.05527 R21 2.95011 0.00000 0.00000 0.00000 0.00000 2.95011 R22 2.86655 0.00000 -0.00000 -0.00000 -0.00000 2.86655 R23 2.88940 -0.00000 -0.00000 0.00000 -0.00000 2.88940 R24 2.83308 -0.00000 -0.00000 0.00000 -0.00000 2.83308 R25 2.06002 -0.00000 -0.00000 0.00000 -0.00000 2.06002 R26 2.05621 0.00000 -0.00000 -0.00000 -0.00000 2.05621 R27 2.05719 -0.00000 -0.00000 0.00000 -0.00000 2.05719 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58350 0.00000 -0.00000 0.00000 -0.00000 2.58350 R30 2.03345 -0.00000 0.00000 0.00000 0.00000 2.03345 R31 2.77062 0.00000 -0.00000 -0.00000 -0.00000 2.77062 R32 2.69818 0.00000 0.00000 -0.00000 0.00000 2.69818 R33 2.64210 0.00000 -0.00000 -0.00000 -0.00000 2.64210 R34 2.64100 0.00000 0.00000 -0.00000 0.00000 2.64100 R35 2.61008 0.00000 0.00000 -0.00000 0.00000 2.61008 R36 2.04280 -0.00000 0.00000 0.00000 0.00000 2.04280 R37 2.64216 0.00000 0.00000 -0.00000 -0.00000 2.64216 R38 2.04139 0.00000 0.00000 -0.00000 0.00000 2.04139 R39 2.63992 0.00000 0.00000 -0.00000 0.00000 2.63992 R40 2.61246 0.00000 0.00000 -0.00000 -0.00000 2.61246 R41 2.04150 0.00000 0.00000 -0.00000 0.00000 2.04150 R42 2.04052 0.00000 0.00000 -0.00000 0.00000 2.04052 R43 2.62831 0.00000 -0.00000 -0.00000 -0.00000 2.62831 R44 2.62607 0.00000 0.00000 0.00000 0.00000 2.62607 R45 2.61276 0.00000 0.00000 0.00000 0.00000 2.61276 R46 2.03734 0.00000 0.00000 -0.00000 -0.00000 2.03734 R47 2.61238 -0.00000 -0.00000 -0.00000 -0.00000 2.61238 R48 2.62243 0.00000 0.00000 0.00000 0.00000 2.62243 R49 2.04018 -0.00000 -0.00000 -0.00000 -0.00000 2.04018 R50 2.60803 -0.00000 -0.00000 0.00000 -0.00000 2.60803 R51 2.04075 -0.00000 0.00000 0.00000 0.00000 2.04075 A1 1.56128 0.00000 0.00000 -0.00000 0.00000 1.56128 A2 1.86094 -0.00000 0.00000 -0.00000 0.00000 1.86094 A3 1.91584 -0.00000 -0.00000 -0.00000 -0.00000 1.91584 A4 2.12337 0.00000 -0.00000 -0.00000 -0.00000 2.12337 A5 2.24138 0.00000 -0.00000 0.00000 0.00000 2.24138 A6 1.78269 -0.00000 -0.00000 0.00000 -0.00000 1.78269 A7 1.78443 0.00000 0.00000 -0.00000 0.00000 1.78443 A8 1.95915 -0.00000 -0.00000 -0.00000 -0.00000 1.95915 A9 2.01394 0.00000 0.00000 0.00000 0.00000 2.01394 A10 2.12032 -0.00000 -0.00000 -0.00000 -0.00000 2.12032 A11 2.14890 0.00000 0.00000 -0.00000 0.00000 2.14890 A12 1.92785 0.00000 -0.00000 0.00000 0.00000 1.92785 A13 2.13772 0.00000 0.00000 0.00000 0.00000 2.13772 A14 2.21756 -0.00000 -0.00000 -0.00000 -0.00000 2.21756 A15 1.97336 0.00000 0.00000 -0.00000 0.00000 1.97336 A16 1.88252 -0.00000 -0.00000 0.00000 -0.00000 1.88252 A17 1.88178 -0.00000 -0.00000 -0.00000 -0.00000 1.88178 A18 1.92858 -0.00000 -0.00000 0.00000 -0.00000 1.92858 A19 1.89594 -0.00000 -0.00000 0.00000 -0.00000 1.89594 A20 1.90001 0.00000 0.00000 0.00000 0.00000 1.90001 A21 1.91750 0.00000 -0.00000 -0.00000 -0.00000 1.91750 A22 1.92777 0.00000 -0.00000 -0.00000 -0.00000 1.92777 A23 1.86460 -0.00000 0.00000 -0.00000 0.00000 1.86460 A24 1.90197 -0.00000 -0.00000 0.00000 -0.00000 1.90196 A25 1.93874 0.00000 0.00000 0.00000 0.00000 1.93874 A26 1.91326 0.00000 0.00000 -0.00000 0.00000 1.91326 A27 1.93988 0.00000 -0.00000 0.00000 -0.00000 1.93988 A28 1.91813 -0.00000 -0.00000 0.00000 -0.00000 1.91813 A29 1.87935 -0.00000 0.00000 0.00000 0.00000 1.87935 A30 1.91655 0.00000 0.00000 -0.00000 0.00000 1.91655 A31 1.91307 -0.00000 0.00000 -0.00000 0.00000 1.91307 A32 1.89601 0.00000 0.00000 0.00000 0.00000 1.89601 A33 1.91589 0.00000 0.00000 -0.00000 0.00000 1.91589 A34 1.92905 0.00000 -0.00000 -0.00000 -0.00000 1.92905 A35 1.92775 0.00000 0.00000 0.00000 0.00000 1.92775 A36 1.89987 -0.00000 -0.00000 0.00000 -0.00000 1.89987 A37 1.89543 -0.00000 -0.00000 -0.00000 -0.00000 1.89542 A38 1.89522 -0.00000 0.00000 0.00000 0.00000 1.89522 A39 1.98525 -0.00000 0.00000 0.00000 0.00000 1.98525 A40 2.14614 0.00000 0.00000 0.00000 0.00000 2.14614 A41 2.15178 -0.00000 -0.00000 -0.00000 -0.00000 2.15178 A42 1.92914 -0.00000 -0.00000 -0.00000 -0.00000 1.92914 A43 2.10859 0.00000 0.00000 0.00000 0.00000 2.10859 A44 2.24521 -0.00000 -0.00000 -0.00000 -0.00000 2.24521 A45 1.98990 -0.00000 0.00000 0.00000 0.00000 1.98990 A46 2.08527 -0.00000 -0.00000 0.00000 -0.00000 2.08527 A47 2.20796 0.00000 -0.00000 -0.00000 -0.00000 2.20796 A48 2.11620 0.00000 -0.00000 -0.00000 -0.00000 2.11620 A49 2.09149 -0.00000 -0.00000 0.00000 -0.00000 2.09149 A50 2.07549 0.00000 0.00000 -0.00000 0.00000 2.07549 A51 2.10841 0.00000 -0.00000 -0.00000 -0.00000 2.10841 A52 2.09659 -0.00000 -0.00000 -0.00000 -0.00000 2.09659 A53 2.07805 0.00000 0.00000 0.00000 0.00000 2.07806 A54 2.09106 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 0.000119 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-2.799587D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901153 8.086279 6.690733 2 9 0 -1.728367 11.014385 3.034131 3 9 0 2.309229 9.219939 -0.088458 4 8 0 1.183023 8.321558 4.465789 5 7 0 1.082108 11.276532 4.991511 6 7 0 2.353305 11.065661 5.388069 7 7 0 2.189119 12.999833 4.228908 8 7 0 -0.473192 7.322541 6.508630 9 7 0 3.562762 4.013004 12.045128 10 6 0 2.973053 12.125782 4.907896 11 6 0 1.006472 12.426894 4.299481 12 6 0 0.044190 10.308588 5.234527 13 6 0 0.064049 9.132851 4.228538 14 6 0 -1.251570 8.307420 4.386444 15 6 0 -1.243540 7.077583 3.477986 16 6 0 -1.419510 7.883122 5.814511 17 6 0 -2.169792 7.365892 8.062212 18 6 0 -0.873571 7.026029 7.791395 19 6 0 2.812864 4.525981 11.325767 20 6 0 0.072004 6.389152 8.713281 21 6 0 -0.186738 6.321738 10.085613 22 6 0 0.705716 5.710475 10.944437 23 6 0 1.886741 5.156829 10.440908 24 6 0 2.159068 5.225028 9.072420 25 6 0 1.257287 5.835951 8.221098 26 6 0 0.181200 9.636755 2.802573 27 6 0 1.215627 9.197570 1.983110 28 6 0 1.303579 9.659256 0.682831 29 6 0 0.394438 10.553036 0.148337 30 6 0 -0.638784 11.002665 0.958325 31 6 0 -0.723226 10.538857 2.255421 32 1 0 4.028628 12.277108 5.059657 33 1 0 0.081388 12.794391 3.887266 34 1 0 1.035048 7.887698 5.321171 35 1 0 -2.084295 8.956777 4.115797 36 1 0 -2.728250 7.215768 8.969672 37 1 0 -1.085737 6.764819 10.490637 38 1 0 0.501036 5.664400 12.004124 39 1 0 3.072618 4.797705 8.685248 40 1 0 1.460738 5.884219 7.161739 41 1 0 1.945484 8.504563 2.369600 42 1 0 0.500679 10.889585 -0.871969 43 1 0 -1.373827 11.707992 0.599935 44 1 0 -0.910516 10.826675 5.195704 45 1 0 0.187959 9.910933 6.236566 46 1 0 -0.383987 6.452762 3.711916 47 1 0 -2.151521 6.493600 3.618077 48 1 0 -1.181193 7.376832 2.433268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829076 0.000000 3 F 8.625004 5.410432 0.000000 4 O 4.656847 4.216297 4.776672 0.000000 5 N 5.378795 3.434942 5.616181 3.003072 0.000000 6 N 6.179238 4.712080 5.779358 3.122542 1.348209 7 N 7.490960 4.551505 5.739484 4.791097 2.185591 8 N 2.551755 5.222770 7.406994 2.813233 4.511613 9 N 9.329700 12.578293 13.263010 9.037321 10.424298 10 C 7.348632 5.181656 5.817916 4.227505 2.074583 11 C 6.310988 3.328008 5.588895 4.112495 1.344604 12 C 3.966641 2.912362 5.886402 2.415820 1.439876 13 C 3.993763 2.859989 4.866710 1.402351 2.492777 14 C 2.842494 3.063291 5.791090 2.435926 3.824628 15 C 3.753250 3.991300 5.470958 2.900247 5.032948 16 C 1.733293 4.198894 7.108840 2.963857 4.295421 17 C 1.713126 6.227998 9.483277 5.008884 5.941141 18 C 2.539031 6.266516 8.776989 4.119177 5.452595 19 C 8.173693 11.466186 12.351981 8.007627 9.417444 20 C 3.976255 7.542338 9.512578 4.796846 6.225621 21 C 4.691147 8.609353 10.869275 6.120289 7.218713 22 C 6.062009 9.830014 11.688129 7.001318 8.158430 23 C 6.750512 10.111395 11.294021 6.797997 8.233718 24 C 6.282120 9.224411 9.995177 5.635797 7.377964 25 C 4.969771 7.914224 9.033641 4.504009 6.329363 26 C 5.198333 2.365994 3.613904 2.345141 2.879576 27 C 6.351737 3.615600 2.342618 2.632899 3.659288 28 C 7.499928 4.069113 1.341349 4.014318 4.607533 29 C 7.729732 3.612056 2.345132 4.923592 4.944965 30 C 6.817926 2.344418 3.600646 4.775942 4.393525 31 C 5.516385 1.357507 4.053282 3.665506 3.359998 32 H 8.261073 6.232192 6.229423 4.908821 3.112520 33 H 6.238694 2.677961 5.791923 4.642686 2.127133 34 H 4.172387 4.758486 5.715111 0.970468 3.405156 35 H 2.838190 2.351688 6.086712 3.346844 4.021722 36 H 2.445659 7.117578 10.556639 6.066778 6.843566 37 H 4.413759 8.606467 11.378518 6.623406 7.436094 38 H 6.758144 10.679577 12.733497 8.021975 9.000577 39 H 7.104840 9.676347 9.854788 5.813084 7.718874 40 H 4.908870 7.316157 8.025729 3.644981 5.824971 41 H 6.506692 4.498666 2.585754 2.238046 3.911988 42 H 8.753596 4.499093 2.583111 5.962552 5.904929 43 H 7.248955 2.555797 4.497688 5.740231 5.050121 44 H 3.702367 2.318732 6.393022 3.345339 2.052953 45 H 3.616385 3.891722 6.706951 2.579131 2.052930 46 H 4.228221 4.803661 5.417889 2.552693 5.201495 47 H 3.541156 4.577942 6.408558 3.896053 5.934569 48 H 4.646244 3.727228 4.683929 3.257785 5.184091 6 7 8 9 10 6 N 0.000000 7 N 2.260892 0.000000 8 N 4.822416 6.672083 0.000000 9 N 9.773393 11.989299 7.608861 0.000000 10 C 1.318526 1.356297 6.124548 10.821507 0.000000 11 C 2.202711 1.316014 5.755360 11.718499 2.080451 12 C 2.434902 3.585358 3.287477 9.919628 3.462243 13 C 3.212625 4.412423 2.960519 9.977621 4.228649 14 C 4.648254 5.820816 2.465671 10.013752 5.718325 15 C 5.700042 6.886224 3.136598 10.290194 6.731168 16 C 4.954244 6.458875 1.300604 8.866873 6.173874 17 C 6.426332 8.089229 2.300858 7.743879 7.684733 18 C 5.701520 7.599850 1.376120 6.844970 7.008464 19 C 8.845048 11.070711 6.467126 1.158867 9.948453 20 C 6.175039 8.263951 2.455389 5.378910 7.470339 21 C 7.143077 9.194708 3.725381 4.819616 8.395235 22 C 7.890868 10.021655 4.864664 3.500805 9.095978 23 C 7.788656 10.009650 5.071725 2.586678 8.964408 24 C 6.908341 9.160138 4.231001 3.503762 8.101003 25 C 6.047907 8.253914 2.852552 4.823023 7.313217 26 C 3.666689 4.168509 4.417995 11.335183 4.292096 27 C 4.046952 4.522002 5.181523 11.559973 4.496370 28 C 5.021868 4.951595 6.523580 12.887431 5.169339 29 C 5.617360 5.085150 7.186252 13.940729 5.637037 30 C 5.345951 4.762608 6.661578 13.763195 5.468626 31 C 4.422222 4.293345 5.338258 12.521774 4.818343 32 H 2.093362 2.143891 6.849353 10.830940 1.077111 33 H 3.225294 2.145101 6.092640 12.481324 3.138543 34 H 3.441181 5.353396 2.001062 8.161752 4.678464 35 H 5.075270 5.883976 3.315424 10.918079 6.020531 36 H 7.312439 8.950463 3.339673 7.700192 8.550505 37 H 7.507361 9.423871 4.067265 5.621163 8.739606 38 H 8.739377 10.821839 5.822285 3.478930 9.910438 39 H 7.118714 9.376271 4.866747 3.484937 8.244940 40 H 5.548867 7.730718 2.497079 5.636261 6.806175 41 H 3.979535 4.870712 4.937483 10.789140 4.540052 42 H 6.530796 5.772601 8.255027 14.950422 6.406844 43 H 6.101666 5.247179 7.413232 14.648385 6.134203 44 H 3.278208 3.907051 3.767491 10.646640 4.105195 45 H 2.596549 4.192450 2.685315 8.939478 3.798378 46 H 5.619706 7.053531 2.930202 9.537907 6.699496 47 H 6.658083 7.845084 3.443723 10.479578 7.723106 48 H 5.901778 6.797166 4.136761 11.234247 6.777468 11 12 13 14 15 11 C 0.000000 12 C 2.507492 0.000000 13 C 3.426939 1.547503 0.000000 14 C 4.698551 2.530397 1.561129 0.000000 15 C 5.861104 3.896547 2.548969 1.529006 0.000000 16 C 5.369038 2.891657 2.505610 1.499202 2.477742 17 C 7.061200 4.642949 4.775903 3.903956 4.685743 18 C 6.700550 4.260875 4.244029 3.657667 4.329553 19 C 10.726425 8.843490 8.896623 8.886681 9.195257 20 C 7.537187 5.240656 5.257458 4.914582 5.441774 21 C 8.495646 6.283418 6.501583 6.128403 6.734156 22 C 9.452840 7.360933 7.564899 7.319997 7.836866 23 C 9.557502 7.552617 7.597664 7.512106 7.872117 24 C 8.716439 6.711536 6.566840 6.564446 6.804954 25 C 7.673495 5.513229 5.313559 5.206447 5.503898 26 C 3.272107 2.526763 1.516911 2.515673 3.005899 27 C 3.979680 3.630198 2.524335 3.557449 3.574424 28 C 4.563797 4.767141 3.792832 4.698191 4.578837 29 C 4.595424 5.104092 4.332911 5.070867 5.084123 30 C 3.987307 4.385669 3.832032 4.403618 4.703264 31 C 3.276388 3.084967 2.547518 3.130451 3.707535 32 H 3.119893 4.447628 5.127865 6.640190 7.571823 33 H 1.077384 2.827669 3.677451 4.707320 5.882588 34 H 4.652845 2.617253 1.920180 2.505693 3.040654 35 H 4.650623 2.758514 2.158494 1.090114 2.155236 36 H 7.931877 5.585989 5.826706 4.937435 5.690525 37 H 8.646783 6.439079 6.792899 6.298277 7.021396 38 H 10.263933 8.222204 8.525306 8.251437 8.816782 39 H 9.039272 7.172774 6.907043 7.035368 7.137411 40 H 7.155800 5.029493 4.594347 4.575017 4.723058 41 H 4.471114 3.882941 2.718491 3.785192 3.665333 42 H 5.418767 6.151035 5.412202 6.114643 6.041173 43 H 4.457498 5.044655 4.676066 5.090824 5.453516 44 H 2.653066 1.086915 2.180419 2.667933 4.137288 45 H 3.279073 1.087603 2.157068 2.840149 4.205570 46 H 6.161888 4.167622 2.765956 2.155793 1.088097 47 H 6.755828 4.689157 3.499580 2.165697 1.088619 48 H 5.811347 4.236013 2.803074 2.164681 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.425409 0.000000 18 C 2.222775 1.367128 0.000000 19 C 7.717340 6.598693 5.686109 0.000000 20 C 3.586004 2.530527 1.466151 4.220048 0.000000 21 C 4.711683 3.019423 2.496238 3.709493 1.398137 22 C 5.962644 4.395017 3.763842 2.447143 2.416661 23 C 6.306149 5.195538 4.258304 1.427813 2.792236 24 C 5.521382 4.933848 3.752536 2.448201 2.416609 25 C 4.140992 3.756440 2.478202 3.711443 1.397559 26 C 3.835267 6.192559 5.728593 10.280589 6.745022 27 C 4.832324 7.195248 6.543433 10.566937 7.381753 28 C 6.074867 8.472254 7.887049 11.912202 8.757767 29 C 6.521071 8.908568 8.512576 12.927069 9.528911 30 C 5.824398 8.126211 7.909462 12.702172 9.051467 31 C 4.494982 6.773410 6.558169 11.442456 7.717279 32 H 7.039824 8.459066 7.685556 10.041025 7.979465 33 H 5.485210 7.208785 7.030517 11.452462 8.019825 34 H 2.503649 4.249304 3.238410 7.107528 3.831384 35 H 2.116673 4.255869 4.324773 9.777413 5.690271 36 H 3.480403 1.076056 2.205488 6.594702 2.930948 37 H 4.819561 2.726484 2.720139 4.572628 2.154179 38 H 6.850002 5.056389 4.635802 2.664717 3.396908 39 H 6.159557 5.870828 4.619178 2.667142 3.396641 40 H 3.755858 4.023302 2.673798 4.583905 2.142620 41 H 4.855593 7.116031 6.287209 9.838414 6.944579 42 H 7.578585 9.968321 9.584858 13.950858 10.597862 43 H 6.467110 8.670234 8.595820 13.570304 9.808510 44 H 3.050656 4.666869 4.602596 9.546726 5.747200 45 H 2.621851 3.920358 3.444853 7.860522 4.307030 46 H 2.745750 4.790405 4.148551 8.479568 5.022512 47 H 2.700173 4.528969 4.396955 9.376840 5.560222 48 H 3.427233 5.715108 5.378403 10.156593 6.479550 21 22 23 24 25 21 C 0.000000 22 C 1.381194 0.000000 23 C 2.404696 1.398172 0.000000 24 C 2.780672 2.419160 1.396986 0.000000 25 C 2.407823 2.781465 2.405197 1.382456 0.000000 26 C 8.010455 9.054322 9.017914 7.917467 6.705557 27 C 8.711349 9.629394 9.397464 8.181045 7.086234 28 C 10.088230 11.011398 10.762527 9.527825 8.452531 29 C 10.816242 11.836514 11.716784 10.542336 9.389615 30 C 10.267561 11.381449 11.422410 10.346381 9.112513 31 C 8.909760 10.042617 10.138065 9.111305 7.850418 32 H 8.859796 9.423006 9.178448 8.326425 7.691784 33 H 8.965860 10.018749 10.224572 9.407329 8.281590 34 H 5.161870 6.039030 5.864702 4.735515 3.559302 35 H 6.795797 8.059341 8.379485 7.516662 6.144854 36 H 2.916144 4.237656 5.263260 5.278208 4.283546 37 H 1.081002 2.127647 3.379901 3.861484 3.391662 38 H 2.141451 1.080256 2.149756 3.396617 3.861687 39 H 3.860971 3.396955 2.148863 1.080315 2.142152 40 H 3.384470 3.861223 3.385782 2.138434 1.079798 41 H 8.297467 9.103394 8.738237 7.465170 6.468008 42 H 11.891441 12.903204 12.758011 11.564097 10.430510 43 H 10.972648 12.136862 12.263514 11.238024 9.974254 44 H 6.688013 7.863564 8.214862 7.471929 6.225729 45 H 5.276162 6.330559 6.569921 5.821087 4.656964 46 H 6.378094 7.351721 7.219070 6.058834 4.838074 47 H 6.761577 7.902698 8.040244 7.066845 5.765438 48 H 7.788488 8.875650 8.857930 7.737309 6.466798 26 27 28 29 30 26 C 0.000000 27 C 1.390842 0.000000 28 C 2.398655 1.382612 0.000000 29 C 2.816027 2.424465 1.382412 0.000000 30 C 2.437074 2.783414 2.377692 1.387731 0.000000 31 C 1.389658 2.373258 2.711950 2.385199 1.380110 32 H 5.183493 5.182824 5.782356 6.348293 6.342702 33 H 3.340238 4.224859 4.646636 4.370499 3.508222 34 H 3.183017 3.590407 4.972396 5.854282 5.615973 35 H 2.705438 3.936473 4.874056 4.942965 4.030482 36 H 7.235965 8.264004 9.534046 9.935014 9.104292 37 H 8.304185 9.142898 10.501413 11.113266 10.441460 38 H 10.027484 10.649632 12.032233 12.824578 12.320955 39 H 8.147550 8.229574 9.529054 10.638390 10.582125 40 H 5.892459 6.152770 7.500124 8.492506 8.311969 41 H 2.140567 1.078112 2.142557 3.396468 3.861432 42 H 3.895370 3.394929 2.139103 1.079619 2.158967 43 H 3.399962 3.862728 3.372343 2.159775 1.079916 44 H 2.887011 4.182730 5.160534 5.220508 4.249728 45 H 3.444928 4.433607 5.670266 6.125476 5.453000 46 H 3.359189 3.616837 4.722800 5.487922 5.324359 47 H 3.998257 4.617603 5.529446 5.916082 5.449250 48 H 2.664536 3.043432 3.800998 4.218032 3.951750 31 32 33 34 35 31 C 0.000000 32 H 5.784926 0.000000 33 H 2.897888 4.150035 0.000000 34 H 4.418031 5.319477 5.200114 0.000000 35 H 2.795798 7.020207 4.412447 3.510863 0.000000 36 H 7.755271 9.303805 8.052699 5.284455 5.196720 37 H 9.066067 9.275646 9.017896 5.699296 6.814719 38 H 10.967970 10.217506 10.811857 7.063291 8.930251 39 H 9.418702 8.366621 9.793625 5.001676 8.048076 40 H 7.106850 7.202904 7.770152 2.753694 5.593357 41 H 3.357589 5.080157 4.917397 3.149792 4.415068 42 H 3.376613 7.039590 5.143385 6.903033 5.941014 43 H 2.128565 7.028480 3.755590 6.533559 4.520534 44 H 2.960268 5.149506 2.562770 3.526833 2.457738 45 H 4.132077 4.662042 3.720873 2.376760 3.251340 46 H 4.351165 7.430382 6.361099 2.581163 3.053565 47 H 4.501219 8.586114 6.690166 3.872758 2.513859 48 H 3.199964 7.619243 5.749623 3.675961 2.478452 36 37 38 39 40 36 H 0.000000 37 H 2.283537 0.000000 38 H 4.694990 2.453449 0.000000 39 H 6.291104 4.941749 4.287088 0.000000 40 H 4.752817 4.282704 4.941461 2.469767 0.000000 41 H 8.189368 8.841169 10.147759 7.409362 5.483227 42 H 10.990033 12.191769 13.895910 11.621802 9.513983 43 H 9.595157 11.060920 13.042072 11.528019 9.219998 44 H 5.530429 6.675754 8.660031 8.024385 5.823746 45 H 4.820587 5.442193 7.169085 6.361007 4.323232 46 H 5.807043 6.822089 8.376484 6.278643 3.953167 47 H 5.430811 6.959995 8.834557 7.472878 5.096793 48 H 6.718922 8.081143 9.867299 7.989622 5.618375 41 42 43 44 45 41 H 0.000000 42 H 4.275929 0.000000 43 H 4.940800 2.519933 0.000000 44 H 4.640669 6.229935 4.702390 0.000000 45 H 4.474394 7.182396 6.118840 1.768791 0.000000 46 H 3.382031 6.440500 6.187217 4.648653 4.319714 47 H 4.731609 6.820511 6.074856 4.775410 4.899777 48 H 3.324446 5.108103 4.707140 4.427837 4.770882 46 47 48 46 H 0.000000 47 H 1.770494 0.000000 48 H 1.767593 1.767883 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393423 0.0703519 0.0656439 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.7055918082 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.6657692588 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65150.chk" B after Tr= 0.000010 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= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 2.70D-15 for 3563 3314. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 2.94D-15 for 1305 831. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54787844 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 -0.000000357 0.000000542 -0.000000585 2 9 0.000000975 0.000001058 0.000000254 3 9 0.000001000 0.000000766 0.000000463 4 8 0.000000095 0.000000005 0.000000109 5 7 0.000000814 -0.000000121 0.000000792 6 7 0.000000578 -0.000000443 0.000000825 7 7 0.000001368 -0.000000134 0.000001288 8 7 -0.000000509 -0.000000024 -0.000000361 9 7 -0.000002122 -0.000002269 -0.000000544 10 6 0.000000965 -0.000000566 0.000001230 11 6 0.000001090 0.000000033 0.000000988 12 6 0.000000513 0.000000157 0.000000359 13 6 0.000000338 0.000000329 0.000000101 14 6 0.000000102 0.000000645 -0.000000311 15 6 -0.000000057 0.000000836 -0.000000557 16 6 -0.000000106 0.000000297 -0.000000353 17 6 -0.000000689 0.000000023 -0.000000606 18 6 -0.000000653 -0.000000212 -0.000000645 19 6 -0.000001817 -0.000001976 -0.000000472 20 6 -0.000001023 -0.000000675 -0.000000501 21 6 -0.000001266 -0.000000900 -0.000000601 22 6 -0.000001567 -0.000001311 -0.000000562 23 6 -0.000001568 -0.000001516 -0.000000513 24 6 -0.000001354 -0.000001255 -0.000000519 25 6 -0.000001107 -0.000000827 -0.000000501 26 6 0.000000683 0.000000627 0.000000235 27 6 0.000000698 0.000000562 0.000000280 28 6 0.000001012 0.000000833 0.000000394 29 6 0.000001309 0.000001179 0.000000465 30 6 0.000001291 0.000001260 0.000000403 31 6 0.000000974 0.000000990 0.000000293 32 1 0.000000984 -0.000000817 0.000001400 33 1 0.000001263 0.000000440 0.000000907 34 1 -0.000000137 -0.000000129 -0.000000060 35 1 0.000000303 0.000000905 -0.000000272 36 1 -0.000000860 -0.000000035 -0.000000751 37 1 -0.000001189 -0.000000789 -0.000000611 38 1 -0.000001697 -0.000001522 -0.000000600 39 1 -0.000001393 -0.000001406 -0.000000427 40 1 -0.000000911 -0.000000660 -0.000000400 41 1 0.000000457 0.000000302 0.000000239 42 1 0.000001540 0.000001387 0.000000557 43 1 0.000001518 0.000001521 0.000000460 44 1 0.000000593 0.000000369 0.000000329 45 1 0.000000219 -0.000000138 0.000000280 46 1 -0.000000250 0.000000574 -0.000000576 47 1 -0.000000223 0.000001032 -0.000000833 48 1 0.000000175 0.000001056 -0.000000490 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002269 RMS 0.000000860 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000075 RMS 0.000000016 Search for a local minimum. Step number 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= 1.32D-11 DEPred=-2.80D-11 R=-4.71D-01 Trust test=-4.71D-01 RLast= 5.39D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00173 0.00196 0.00310 0.00371 0.00691 Eigenvalues --- 0.00860 0.01142 0.01376 0.01700 0.01776 Eigenvalues --- 0.01839 0.01878 0.01945 0.02113 0.02127 Eigenvalues --- 0.02183 0.02194 0.02222 0.02231 0.02237 Eigenvalues --- 0.02247 0.02257 0.02267 0.02281 0.02296 Eigenvalues --- 0.02310 0.02319 0.02320 0.02335 0.02404 Eigenvalues --- 0.02503 0.02589 0.02658 0.03770 0.04565 Eigenvalues --- 0.04861 0.05001 0.05392 0.05463 0.05590 Eigenvalues --- 0.05706 0.06019 0.06601 0.06758 0.07133 Eigenvalues --- 0.07617 0.08081 0.08322 0.09526 0.12798 Eigenvalues --- 0.15292 0.15551 0.15887 0.15922 0.15996 Eigenvalues --- 0.16001 0.16001 0.16003 0.16006 0.16021 Eigenvalues --- 0.16031 0.16130 0.16233 0.16700 0.17182 Eigenvalues --- 0.19021 0.19625 0.20968 0.22059 0.22245 Eigenvalues --- 0.22712 0.23006 0.23139 0.23777 0.24111 Eigenvalues --- 0.24488 0.24647 0.24897 0.25001 0.25008 Eigenvalues --- 0.25607 0.25786 0.26023 0.26425 0.27438 Eigenvalues --- 0.29720 0.29863 0.30634 0.30965 0.32535 Eigenvalues --- 0.33769 0.34294 0.34803 0.34988 0.35047 Eigenvalues --- 0.35136 0.35329 0.35526 0.35894 0.35955 Eigenvalues --- 0.35992 0.36022 0.36034 0.36084 0.36179 Eigenvalues --- 0.36504 0.36575 0.36637 0.37341 0.38356 Eigenvalues --- 0.39233 0.41306 0.41933 0.42929 0.43212 Eigenvalues --- 0.43499 0.44250 0.46140 0.46472 0.47200 Eigenvalues --- 0.47266 0.47540 0.48007 0.48353 0.48635 Eigenvalues --- 0.48856 0.50051 0.51082 0.52332 0.52822 Eigenvalues --- 0.53079 0.53695 0.54955 0.56202 0.60955 Eigenvalues --- 0.64658 0.68365 1.29424 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 246 245 244 243 242 241 240 239 238 237 RFO step: Lambda=-2.19267286D-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: 0.91009 0.08991 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000201 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27545 0.00000 0.00000 0.00000 0.00000 3.27545 R2 3.23734 0.00000 -0.00000 0.00000 0.00000 3.23734 R3 2.56532 0.00000 0.00000 0.00000 0.00000 2.56532 R4 2.53478 -0.00000 -0.00000 -0.00000 -0.00000 2.53478 R5 2.65006 -0.00000 -0.00000 -0.00000 -0.00000 2.65006 R6 1.83392 -0.00000 -0.00000 -0.00000 -0.00000 1.83392 R7 2.54775 -0.00000 -0.00000 -0.00000 -0.00000 2.54774 R8 2.54093 0.00000 0.00000 0.00000 0.00000 2.54093 R9 2.72097 -0.00000 -0.00000 -0.00000 -0.00000 2.72097 R10 2.49165 -0.00000 0.00000 -0.00000 -0.00000 2.49165 R11 2.56303 -0.00000 0.00000 -0.00000 -0.00000 2.56303 R12 2.48691 0.00000 -0.00000 0.00000 0.00000 2.48691 R13 2.45779 -0.00000 -0.00000 -0.00000 -0.00000 2.45779 R14 2.60049 -0.00000 0.00000 -0.00000 -0.00000 2.60049 R15 2.18994 -0.00000 0.00000 -0.00000 -0.00000 2.18994 R16 2.03545 -0.00000 -0.00000 -0.00000 -0.00000 2.03545 R17 2.03596 0.00000 -0.00000 0.00000 0.00000 2.03596 R18 2.92436 0.00000 0.00000 -0.00000 0.00000 2.92436 R19 2.05397 0.00000 -0.00000 0.00000 0.00000 2.05397 R20 2.05527 -0.00000 -0.00000 -0.00000 -0.00000 2.05527 R21 2.95011 -0.00000 -0.00000 0.00000 -0.00000 2.95011 R22 2.86655 0.00000 0.00000 0.00000 0.00000 2.86655 R23 2.88940 -0.00000 0.00000 -0.00000 0.00000 2.88940 R24 2.83308 0.00000 0.00000 0.00000 0.00000 2.83308 R25 2.06002 0.00000 0.00000 0.00000 0.00000 2.06002 R26 2.05621 -0.00000 0.00000 -0.00000 -0.00000 2.05621 R27 2.05719 -0.00000 0.00000 -0.00000 -0.00000 2.05719 R28 2.05700 0.00000 -0.00000 0.00000 0.00000 2.05700 R29 2.58350 0.00000 0.00000 0.00000 0.00000 2.58350 R30 2.03345 0.00000 -0.00000 0.00000 0.00000 2.03345 R31 2.77062 -0.00000 0.00000 0.00000 0.00000 2.77062 R32 2.69818 0.00000 -0.00000 0.00000 0.00000 2.69818 R33 2.64210 -0.00000 0.00000 -0.00000 0.00000 2.64210 R34 2.64100 -0.00000 -0.00000 -0.00000 -0.00000 2.64100 R35 2.61008 0.00000 -0.00000 0.00000 0.00000 2.61008 R36 2.04280 -0.00000 -0.00000 -0.00000 -0.00000 2.04280 R37 2.64216 0.00000 0.00000 0.00000 0.00000 2.64216 R38 2.04139 0.00000 -0.00000 0.00000 0.00000 2.04139 R39 2.63992 0.00000 -0.00000 0.00000 0.00000 2.63992 R40 2.61246 0.00000 0.00000 0.00000 0.00000 2.61246 R41 2.04150 0.00000 -0.00000 0.00000 0.00000 2.04150 R42 2.04052 -0.00000 -0.00000 -0.00000 -0.00000 2.04052 R43 2.62831 0.00000 0.00000 0.00000 0.00000 2.62831 R44 2.62607 0.00000 -0.00000 0.00000 0.00000 2.62607 R45 2.61276 0.00000 -0.00000 0.00000 -0.00000 2.61276 R46 2.03734 -0.00000 0.00000 -0.00000 -0.00000 2.03734 R47 2.61238 0.00000 0.00000 0.00000 0.00000 2.61238 R48 2.62243 0.00000 -0.00000 0.00000 0.00000 2.62243 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60803 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000012 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-3.416436D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901154 8.086277 6.690732 2 9 0 -1.728367 11.014386 3.034131 3 9 0 2.309228 9.219938 -0.088459 4 8 0 1.183022 8.321557 4.465789 5 7 0 1.082109 11.276531 4.991512 6 7 0 2.353306 11.065659 5.388069 7 7 0 2.189122 12.999832 4.228908 8 7 0 -0.473192 7.322541 6.508630 9 7 0 3.562763 4.013007 12.045129 10 6 0 2.973055 12.125780 4.907896 11 6 0 1.006474 12.426893 4.299481 12 6 0 0.044190 10.308588 5.234527 13 6 0 0.064049 9.132851 4.228537 14 6 0 -1.251570 8.307420 4.386444 15 6 0 -1.243542 7.077584 3.477986 16 6 0 -1.419510 7.883122 5.814511 17 6 0 -2.169793 7.365890 8.062211 18 6 0 -0.873571 7.026028 7.791394 19 6 0 2.812865 4.525983 11.325768 20 6 0 0.072004 6.389152 8.713281 21 6 0 -0.186740 6.321735 10.085612 22 6 0 0.705715 5.710473 10.944437 23 6 0 1.886742 5.156830 10.440908 24 6 0 2.159070 5.225032 9.072421 25 6 0 1.257289 5.835954 8.221098 26 6 0 0.181199 9.636755 2.802573 27 6 0 1.215626 9.197570 1.983110 28 6 0 1.303579 9.659256 0.682831 29 6 0 0.394438 10.553036 0.148337 30 6 0 -0.638784 11.002665 0.958325 31 6 0 -0.723226 10.538858 2.255421 32 1 0 4.028630 12.277105 5.059657 33 1 0 0.081390 12.794391 3.887266 34 1 0 1.035047 7.887697 5.321171 35 1 0 -2.084296 8.956778 4.115797 36 1 0 -2.728251 7.215765 8.969671 37 1 0 -1.085740 6.764814 10.490637 38 1 0 0.501034 5.664397 12.004123 39 1 0 3.072621 4.797711 8.685249 40 1 0 1.460741 5.884224 7.161740 41 1 0 1.945484 8.504562 2.369600 42 1 0 0.500678 10.889586 -0.871969 43 1 0 -1.373827 11.707993 0.599936 44 1 0 -0.910515 10.826676 5.195704 45 1 0 0.187959 9.910933 6.236566 46 1 0 -0.383989 6.452762 3.711915 47 1 0 -2.151522 6.493600 3.618077 48 1 0 -1.181195 7.376833 2.433268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829077 0.000000 3 F 8.625004 5.410432 0.000000 4 O 4.656847 4.216297 4.776672 0.000000 5 N 5.378796 3.434943 5.616181 3.003071 0.000000 6 N 6.179239 4.712081 5.779358 3.122541 1.348209 7 N 7.490962 4.551506 5.739484 4.791096 2.185591 8 N 2.551755 5.222770 7.406994 2.813233 4.511612 9 N 9.329701 12.578293 13.263010 9.037321 10.424296 10 C 7.348634 5.181656 5.817915 4.227504 2.074583 11 C 6.310990 3.328009 5.588894 4.112495 1.344604 12 C 3.966643 2.912362 5.886402 2.415820 1.439876 13 C 3.993764 2.859989 4.866710 1.402351 2.492777 14 C 2.842494 3.063291 5.791090 2.435926 3.824628 15 C 3.753250 3.991300 5.470958 2.900248 5.032948 16 C 1.733293 4.198895 7.108840 2.963857 4.295421 17 C 1.713126 6.227999 9.483277 5.008884 5.941142 18 C 2.539031 6.266516 8.776989 4.119177 5.452595 19 C 8.173693 11.466185 12.351981 8.007626 9.417442 20 C 3.976255 7.542338 9.512578 4.796846 6.225620 21 C 4.691147 8.609354 10.869276 6.120290 7.218714 22 C 6.062009 9.830014 11.688130 7.001318 8.158430 23 C 6.750513 10.111395 11.294021 6.797997 8.233716 24 C 6.282120 9.224409 9.995176 5.635796 7.377961 25 C 4.969771 7.914223 9.033641 4.504008 6.329359 26 C 5.198333 2.365994 3.613904 2.345141 2.879576 27 C 6.351737 3.615600 2.342618 2.632899 3.659288 28 C 7.499928 4.069114 1.341349 4.014318 4.607533 29 C 7.729733 3.612056 2.345132 4.923592 4.944965 30 C 6.817927 2.344418 3.600646 4.775942 4.393525 31 C 5.516386 1.357507 4.053282 3.665506 3.359998 32 H 8.261074 6.232193 6.229422 4.908821 3.112520 33 H 6.238696 2.677962 5.791922 4.642686 2.127133 34 H 4.172387 4.758486 5.715111 0.970468 3.405155 35 H 2.838190 2.351688 6.086713 3.346844 4.021722 36 H 2.445659 7.117579 10.556639 6.066778 6.843567 37 H 4.413758 8.606469 11.378519 6.623407 7.436096 38 H 6.758144 10.679577 12.733498 8.021976 9.000579 39 H 7.104840 9.676346 9.854786 5.813082 7.718869 40 H 4.908871 7.316155 8.025727 3.644979 5.824965 41 H 6.506693 4.498666 2.585754 2.238046 3.911988 42 H 8.753597 4.499093 2.583111 5.962552 5.904929 43 H 7.248956 2.555797 4.497688 5.740231 5.050121 44 H 3.702369 2.318731 6.393022 3.345339 2.052953 45 H 3.616387 3.891722 6.706951 2.579131 2.052930 46 H 4.228220 4.803660 5.417889 2.552693 5.201495 47 H 3.541155 4.577942 6.408558 3.896053 5.934569 48 H 4.646243 3.727227 4.683929 3.257786 5.184091 6 7 8 9 10 6 N 0.000000 7 N 2.260892 0.000000 8 N 4.822415 6.672082 0.000000 9 N 9.773390 11.989296 7.608861 0.000000 10 C 1.318526 1.356297 6.124547 10.821503 0.000000 11 C 2.202711 1.316015 5.755360 11.718496 2.080451 12 C 2.434902 3.585358 3.287476 9.919627 3.462243 13 C 3.212625 4.412423 2.960519 9.977620 4.228649 14 C 4.648254 5.820816 2.465671 10.013752 5.718325 15 C 5.700042 6.886224 3.136598 10.290196 6.731168 16 C 4.954244 6.458876 1.300604 8.866873 6.173874 17 C 6.426333 8.089230 2.300858 7.743879 7.684734 18 C 5.701520 7.599850 1.376120 6.844970 7.008464 19 C 8.845046 11.070708 6.467126 1.158867 9.948450 20 C 6.175038 8.263950 2.455389 5.378910 7.470338 21 C 7.143078 9.194709 3.725381 4.819617 8.395236 22 C 7.890868 10.021655 4.864664 3.500806 9.095978 23 C 7.788654 10.009648 5.071725 2.586678 8.964405 24 C 6.908336 9.160133 4.231001 3.503762 8.100998 25 C 6.047903 8.253910 2.852552 4.823024 7.313212 26 C 3.666688 4.168509 4.417995 11.335183 4.292096 27 C 4.046952 4.522002 5.181523 11.559973 4.496370 28 C 5.021868 4.951595 6.523580 12.887430 5.169339 29 C 5.617360 5.085151 7.186252 13.940729 5.637037 30 C 5.345951 4.762608 6.661578 13.763195 5.468626 31 C 4.422222 4.293345 5.338258 12.521773 4.818344 32 H 2.093362 2.143891 6.849352 10.830935 1.077111 33 H 3.225294 2.145101 6.092639 12.481322 3.138543 34 H 3.441180 5.353395 2.001061 8.161752 4.678463 35 H 5.075270 5.883976 3.315424 10.918079 6.020531 36 H 7.312440 8.950465 3.339673 7.700193 8.550506 37 H 7.507364 9.423874 4.067265 5.621163 8.739609 38 H 8.739378 10.821840 5.822285 3.478930 9.910439 39 H 7.118707 9.376264 4.866747 3.484937 8.244932 40 H 5.548860 7.730712 2.497079 5.636261 6.806168 41 H 3.979534 4.870712 4.937483 10.789139 4.540051 42 H 6.530796 5.772601 8.255027 14.950422 6.406845 43 H 6.101666 5.247180 7.413232 14.648385 6.134204 44 H 3.278208 3.907051 3.767491 10.646639 4.105195 45 H 2.596549 4.192450 2.685314 8.939477 3.798378 46 H 5.619705 7.053531 2.930203 9.537909 6.699496 47 H 6.658083 7.845084 3.443724 10.479580 7.723106 48 H 5.901778 6.797166 4.136762 11.234248 6.777468 11 12 13 14 15 11 C 0.000000 12 C 2.507492 0.000000 13 C 3.426939 1.547503 0.000000 14 C 4.698551 2.530397 1.561129 0.000000 15 C 5.861104 3.896547 2.548969 1.529006 0.000000 16 C 5.369038 2.891658 2.505610 1.499202 2.477742 17 C 7.061201 4.642951 4.775903 3.903956 4.685743 18 C 6.700550 4.260875 4.244029 3.657668 4.329553 19 C 10.726422 8.843489 8.896623 8.886682 9.195259 20 C 7.537186 5.240656 5.257458 4.914582 5.441775 21 C 8.495647 6.283419 6.501584 6.128403 6.734156 22 C 9.452840 7.360934 7.564900 7.319997 7.836867 23 C 9.557500 7.552616 7.597664 7.512107 7.872119 24 C 8.716435 6.711534 6.566839 6.564447 6.804955 25 C 7.673491 5.513227 5.313557 5.206447 5.503900 26 C 3.272107 2.526763 1.516911 2.515673 3.005899 27 C 3.979679 3.630198 2.524335 3.557449 3.574424 28 C 4.563797 4.767140 3.792832 4.698191 4.578837 29 C 4.595424 5.104092 4.332911 5.070867 5.084123 30 C 3.987307 4.385669 3.832032 4.403618 4.703264 31 C 3.276388 3.084967 2.547518 3.130451 3.707535 32 H 3.119893 4.447628 5.127865 6.640190 7.571823 33 H 1.077384 2.827669 3.677451 4.707321 5.882588 34 H 4.652845 2.617253 1.920180 2.505693 3.040655 35 H 4.650624 2.758514 2.158494 1.090114 2.155236 36 H 7.931879 5.585990 5.826706 4.937435 5.690524 37 H 8.646786 6.439081 6.792901 6.298277 7.021396 38 H 10.263934 8.222205 8.525307 8.251438 8.816783 39 H 9.039267 7.172771 6.907042 7.035368 7.137413 40 H 7.155795 5.029489 4.594344 4.575016 4.723060 41 H 4.471114 3.882941 2.718491 3.785192 3.665334 42 H 5.418767 6.151035 5.412202 6.114643 6.041173 43 H 4.457498 5.044655 4.676066 5.090824 5.453516 44 H 2.653066 1.086915 2.180419 2.667933 4.137288 45 H 3.279073 1.087603 2.157068 2.840149 4.205570 46 H 6.161888 4.167622 2.765956 2.155793 1.088097 47 H 6.755828 4.689157 3.499580 2.165697 1.088619 48 H 5.811347 4.236013 2.803074 2.164681 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.425409 0.000000 18 C 2.222775 1.367128 0.000000 19 C 7.717340 6.598694 5.686109 0.000000 20 C 3.586004 2.530526 1.466151 4.220048 0.000000 21 C 4.711683 3.019422 2.496238 3.709493 1.398137 22 C 5.962644 4.395017 3.763842 2.447144 2.416661 23 C 6.306149 5.195538 4.258304 1.427813 2.792237 24 C 5.521382 4.933848 3.752536 2.448201 2.416609 25 C 4.140992 3.756440 2.478202 3.711444 1.397559 26 C 3.835267 6.192559 5.728593 10.280589 6.745022 27 C 4.832324 7.195248 6.543433 10.566937 7.381753 28 C 6.074867 8.472255 7.887049 11.912202 8.757767 29 C 6.521072 8.908568 8.512576 12.927069 9.528911 30 C 5.824399 8.126212 7.909463 12.702172 9.051467 31 C 4.494982 6.773411 6.558169 11.442456 7.717279 32 H 7.039823 8.459066 7.685556 10.041021 7.979463 33 H 5.485211 7.208787 7.030517 11.452460 8.019825 34 H 2.503649 4.249304 3.238410 7.107528 3.831384 35 H 2.116673 4.255869 4.324773 9.777413 5.690271 36 H 3.480403 1.076056 2.205488 6.594702 2.930948 37 H 4.819561 2.726484 2.720139 4.572629 2.154179 38 H 6.850002 5.056389 4.635803 2.664717 3.396908 39 H 6.159557 5.870828 4.619178 2.667142 3.396641 40 H 3.755857 4.023302 2.673798 4.583905 2.142620 41 H 4.855593 7.116031 6.287208 9.838414 6.944579 42 H 7.578585 9.968321 9.584858 13.950858 10.597862 43 H 6.467110 8.670235 8.595820 13.570303 9.808510 44 H 3.050656 4.666870 4.602596 9.546726 5.747200 45 H 2.621851 3.920359 3.444853 7.860521 4.307029 46 H 2.745750 4.790405 4.148551 8.479570 5.022513 47 H 2.700173 4.528968 4.396955 9.376841 5.560223 48 H 3.427233 5.715107 5.378403 10.156595 6.479551 21 22 23 24 25 21 C 0.000000 22 C 1.381194 0.000000 23 C 2.404696 1.398172 0.000000 24 C 2.780672 2.419160 1.396987 0.000000 25 C 2.407823 2.781465 2.405197 1.382456 0.000000 26 C 8.010456 9.054323 9.017914 7.917466 6.705556 27 C 8.711349 9.629394 9.397464 8.181044 7.086233 28 C 10.088231 11.011398 10.762527 9.527824 8.452530 29 C 10.816243 11.836515 11.716784 10.542335 9.389614 30 C 10.267561 11.381450 11.422410 10.346380 9.112512 31 C 8.909761 10.042617 10.138064 9.111304 7.850417 32 H 8.859796 9.423006 9.178445 8.326419 7.691779 33 H 8.965861 10.018749 10.224571 9.407326 8.281587 34 H 5.161870 6.039030 5.864702 4.735514 3.559301 35 H 6.795797 8.059341 8.379485 7.516662 6.144854 36 H 2.916144 4.237656 5.263261 5.278209 4.283547 37 H 1.081002 2.127647 3.379901 3.861484 3.391662 38 H 2.141451 1.080256 2.149756 3.396617 3.861688 39 H 3.860971 3.396955 2.148863 1.080315 2.142152 40 H 3.384470 3.861223 3.385782 2.138434 1.079797 41 H 8.297467 9.103394 8.738237 7.465169 6.468007 42 H 11.891442 12.903204 12.758011 11.564096 10.430509 43 H 10.972648 12.136863 12.263514 11.238023 9.974254 44 H 6.688015 7.863565 8.214862 7.471928 6.225728 45 H 5.276163 6.330559 6.569920 5.821084 4.656961 46 H 6.378095 7.351722 7.219072 6.058836 4.838076 47 H 6.761577 7.902698 8.040246 7.066848 5.765440 48 H 7.788488 8.875651 8.857931 7.737310 6.466799 26 27 28 29 30 26 C 0.000000 27 C 1.390842 0.000000 28 C 2.398655 1.382612 0.000000 29 C 2.816027 2.424465 1.382412 0.000000 30 C 2.437074 2.783414 2.377692 1.387731 0.000000 31 C 1.389658 2.373258 2.711950 2.385199 1.380110 32 H 5.183493 5.182824 5.782356 6.348293 6.342702 33 H 3.340238 4.224858 4.646636 4.370499 3.508223 34 H 3.183016 3.590407 4.972397 5.854282 5.615973 35 H 2.705438 3.936474 4.874057 4.942965 4.030482 36 H 7.235966 8.264004 9.534046 9.935014 9.104293 37 H 8.304186 9.142899 10.501414 11.113268 10.441461 38 H 10.027485 10.649632 12.032234 12.824579 12.320956 39 H 8.147549 8.229572 9.529052 10.638388 10.582124 40 H 5.892457 6.152768 7.500122 8.492504 8.311967 41 H 2.140567 1.078112 2.142557 3.396468 3.861432 42 H 3.895370 3.394929 2.139103 1.079619 2.158967 43 H 3.399962 3.862728 3.372343 2.159775 1.079916 44 H 2.887011 4.182730 5.160534 5.220507 4.249728 45 H 3.444928 4.433608 5.670266 6.125476 5.453000 46 H 3.359189 3.616836 4.722800 5.487922 5.324359 47 H 3.998257 4.617603 5.529446 5.916082 5.449250 48 H 2.664536 3.043432 3.800998 4.218032 3.951750 31 32 33 34 35 31 C 0.000000 32 H 5.784927 0.000000 33 H 2.897888 4.150035 0.000000 34 H 4.418031 5.319476 5.200114 0.000000 35 H 2.795798 7.020207 4.412448 3.510863 0.000000 36 H 7.755271 9.303806 8.052701 5.284455 5.196720 37 H 9.066069 9.275649 9.017899 5.699297 6.814719 38 H 10.967971 10.217507 10.811859 7.063292 8.930252 39 H 9.418700 8.366612 9.793620 5.001675 8.048076 40 H 7.106848 7.202897 7.770148 2.753691 5.593357 41 H 3.357589 5.080156 4.917396 3.149792 4.415068 42 H 3.376613 7.039591 5.143385 6.903033 5.941014 43 H 2.128565 7.028481 3.755591 6.533559 4.520534 44 H 2.960267 5.149506 2.562770 3.526832 2.457738 45 H 4.132077 4.662042 3.720873 2.376760 3.251340 46 H 4.351165 7.430382 6.361099 2.581163 3.053565 47 H 4.501219 8.586114 6.690166 3.872758 2.513859 48 H 3.199963 7.619242 5.749623 3.675961 2.478452 36 37 38 39 40 36 H 0.000000 37 H 2.283536 0.000000 38 H 4.694990 2.453449 0.000000 39 H 6.291105 4.941749 4.287088 0.000000 40 H 4.752817 4.282704 4.941461 2.469767 0.000000 41 H 8.189368 8.841170 10.147759 7.409360 5.483225 42 H 10.990033 12.191771 13.895911 11.621800 9.513981 43 H 9.595158 11.060921 13.042073 11.528018 9.219996 44 H 5.530431 6.675757 8.660033 8.024382 5.823743 45 H 4.820589 5.442195 7.169087 6.361003 4.323228 46 H 5.807043 6.822089 8.376485 6.278646 3.953170 47 H 5.430810 6.959994 8.834557 7.472881 5.096796 48 H 6.718921 8.081143 9.867300 7.989624 5.618377 41 42 43 44 45 41 H 0.000000 42 H 4.275929 0.000000 43 H 4.940800 2.519933 0.000000 44 H 4.640669 6.229934 4.702389 0.000000 45 H 4.474394 7.182396 6.118840 1.768791 0.000000 46 H 3.382031 6.440499 6.187216 4.648653 4.319714 47 H 4.731609 6.820511 6.074856 4.775411 4.899777 48 H 3.324446 5.108103 4.707139 4.427836 4.770882 46 47 48 46 H 0.000000 47 H 1.770494 0.000000 48 H 1.767593 1.767883 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393423 0.0703519 0.0656439 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.7055898589 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.6657673099 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65150.chk" B after Tr= 0.000000 -0.000001 0.000001 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2240 260. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2089 329. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54787844 A.U. after 1 cycles NFock= 1 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 -0.000000033 0.000000464 -0.000000558 2 9 0.000001008 0.000001036 0.000000226 3 9 0.000001040 0.000000759 0.000000441 4 8 0.000000130 0.000000042 0.000000025 5 7 0.000000547 0.000000018 0.000000611 6 7 0.000000842 -0.000000568 0.000001033 7 7 0.000001110 -0.000000351 0.000001317 8 7 -0.000000281 -0.000000102 -0.000000607 9 7 -0.000002109 -0.000002349 -0.000000513 10 6 0.000000975 -0.000000348 0.000001122 11 6 0.000001278 0.000000239 0.000000934 12 6 0.000000406 0.000000041 0.000000327 13 6 0.000000298 0.000000366 0.000000077 14 6 0.000000124 0.000000611 -0.000000235 15 6 -0.000000068 0.000000850 -0.000000563 16 6 -0.000000560 0.000000533 -0.000000606 17 6 -0.000000757 0.000000129 -0.000000705 18 6 -0.000000963 -0.000000263 -0.000000126 19 6 -0.000002032 -0.000001781 -0.000000697 20 6 -0.000000994 -0.000000655 -0.000000520 21 6 -0.000001179 -0.000000883 -0.000000431 22 6 -0.000001349 -0.000001343 -0.000000631 23 6 -0.000001581 -0.000001517 -0.000000489 24 6 -0.000001395 -0.000001363 -0.000000290 25 6 -0.000000977 -0.000000975 -0.000000430 26 6 0.000000653 0.000000681 0.000000200 27 6 0.000000683 0.000000584 0.000000307 28 6 0.000000982 0.000000852 0.000000398 29 6 0.000001283 0.000001188 0.000000471 30 6 0.000001282 0.000001230 0.000000451 31 6 0.000000984 0.000000982 0.000000289 32 1 0.000000979 -0.000000840 0.000001419 33 1 0.000001355 0.000000363 0.000000966 34 1 -0.000000130 -0.000000176 0.000000026 35 1 0.000000342 0.000000872 -0.000000253 36 1 -0.000000808 -0.000000031 -0.000000781 37 1 -0.000001186 -0.000000731 -0.000000617 38 1 -0.000001683 -0.000001472 -0.000000669 39 1 -0.000001461 -0.000001425 -0.000000443 40 1 -0.000000921 -0.000000683 -0.000000527 41 1 0.000000483 0.000000290 0.000000248 42 1 0.000001542 0.000001381 0.000000557 43 1 0.000001526 0.000001503 0.000000458 44 1 0.000000640 0.000000353 0.000000334 45 1 0.000000245 -0.000000143 0.000000342 46 1 -0.000000232 0.000000558 -0.000000572 47 1 -0.000000217 0.000001028 -0.000000835 48 1 0.000000180 0.000001049 -0.000000483 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002349 RMS 0.000000863 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000461 RMS 0.000000098 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 Trust test= 0.00D+00 RLast= 5.28D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00173 0.00196 0.00310 0.00371 0.00691 Eigenvalues --- 0.00860 0.01142 0.01376 0.01700 0.01776 Eigenvalues --- 0.01839 0.01878 0.01945 0.02113 0.02127 Eigenvalues --- 0.02183 0.02194 0.02222 0.02231 0.02237 Eigenvalues --- 0.02247 0.02257 0.02267 0.02281 0.02296 Eigenvalues --- 0.02310 0.02319 0.02320 0.02335 0.02404 Eigenvalues --- 0.02503 0.02589 0.02658 0.03770 0.04565 Eigenvalues --- 0.04861 0.05001 0.05392 0.05463 0.05590 Eigenvalues --- 0.05706 0.06019 0.06601 0.06758 0.07133 Eigenvalues --- 0.07617 0.08081 0.08322 0.09526 0.12798 Eigenvalues --- 0.15292 0.15551 0.15887 0.15922 0.15996 Eigenvalues --- 0.16001 0.16001 0.16003 0.16006 0.16021 Eigenvalues --- 0.16031 0.16130 0.16233 0.16700 0.17182 Eigenvalues --- 0.19021 0.19625 0.20968 0.22059 0.22245 Eigenvalues --- 0.22712 0.23006 0.23139 0.23777 0.24111 Eigenvalues --- 0.24488 0.24647 0.24897 0.25001 0.25008 Eigenvalues --- 0.25607 0.25786 0.26023 0.26425 0.27438 Eigenvalues --- 0.29720 0.29863 0.30634 0.30965 0.32535 Eigenvalues --- 0.33769 0.34294 0.34803 0.34988 0.35047 Eigenvalues --- 0.35136 0.35329 0.35526 0.35894 0.35955 Eigenvalues --- 0.35992 0.36022 0.36034 0.36084 0.36179 Eigenvalues --- 0.36504 0.36575 0.36637 0.37341 0.38356 Eigenvalues --- 0.39233 0.41306 0.41933 0.42929 0.43212 Eigenvalues --- 0.43499 0.44250 0.46140 0.46472 0.47200 Eigenvalues --- 0.47266 0.47540 0.48007 0.48353 0.48635 Eigenvalues --- 0.48856 0.50051 0.51082 0.52332 0.52822 Eigenvalues --- 0.53079 0.53695 0.54955 0.56202 0.60955 Eigenvalues --- 0.64658 0.68365 1.29424 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 247 246 245 244 243 242 241 240 239 238 RFO step: Lambda=-2.44020679D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.06261 0.93739 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000216 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27545 -0.00000 -0.00000 0.00000 -0.00000 3.27545 R2 3.23734 -0.00000 -0.00000 0.00000 0.00000 3.23734 R3 2.56532 -0.00000 -0.00000 0.00000 0.00000 2.56532 R4 2.53478 0.00000 0.00000 -0.00000 -0.00000 2.53478 R5 2.65006 0.00000 0.00000 -0.00000 -0.00000 2.65006 R6 1.83392 0.00000 0.00000 -0.00000 0.00000 1.83392 R7 2.54774 0.00000 0.00000 -0.00000 0.00000 2.54774 R8 2.54093 -0.00000 -0.00000 0.00000 -0.00000 2.54093 R9 2.72097 0.00000 0.00000 -0.00000 -0.00000 2.72097 R10 2.49165 0.00000 0.00000 -0.00000 -0.00000 2.49165 R11 2.56303 -0.00000 0.00000 -0.00000 0.00000 2.56303 R12 2.48691 -0.00000 -0.00000 0.00000 -0.00000 2.48691 R13 2.45779 0.00000 0.00000 -0.00000 0.00000 2.45779 R14 2.60049 0.00000 0.00000 -0.00000 -0.00000 2.60049 R15 2.18994 0.00000 0.00000 -0.00000 0.00000 2.18994 R16 2.03545 -0.00000 0.00000 -0.00000 0.00000 2.03545 R17 2.03596 -0.00000 -0.00000 0.00000 -0.00000 2.03596 R18 2.92436 0.00000 -0.00000 0.00000 -0.00000 2.92436 R19 2.05397 -0.00000 -0.00000 0.00000 -0.00000 2.05397 R20 2.05527 0.00000 0.00000 -0.00000 0.00000 2.05527 R21 2.95011 0.00000 0.00000 -0.00000 0.00000 2.95011 R22 2.86655 0.00000 -0.00000 0.00000 -0.00000 2.86655 R23 2.88940 0.00000 -0.00000 -0.00000 -0.00000 2.88940 R24 2.83308 -0.00000 -0.00000 0.00000 -0.00000 2.83308 R25 2.06002 -0.00000 -0.00000 0.00000 -0.00000 2.06002 R26 2.05621 0.00000 0.00000 -0.00000 -0.00000 2.05621 R27 2.05719 -0.00000 0.00000 -0.00000 -0.00000 2.05719 R28 2.05700 -0.00000 -0.00000 0.00000 0.00000 2.05700 R29 2.58350 -0.00000 -0.00000 0.00000 0.00000 2.58350 R30 2.03345 -0.00000 -0.00000 0.00000 0.00000 2.03345 R31 2.77062 0.00000 -0.00000 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-0.00000 -0.00000 0.00000 -0.00000 0.00048 D98 -3.13370 0.00000 0.00000 0.00000 0.00000 -3.13370 D99 3.13957 -0.00000 -0.00000 0.00000 -0.00000 3.13957 D100 0.00539 0.00000 -0.00000 0.00000 -0.00000 0.00539 D101 3.13400 0.00000 -0.00000 0.00000 -0.00000 3.13400 D102 -0.01415 0.00000 -0.00000 0.00000 -0.00000 -0.01415 D103 -0.00351 0.00000 0.00000 -0.00000 -0.00000 -0.00351 D104 3.13152 -0.00000 0.00000 -0.00000 0.00000 3.13152 D105 0.03077 -0.00000 0.00000 -0.00000 0.00000 0.03077 D106 -3.13430 -0.00000 0.00000 -0.00000 0.00000 -3.13430 D107 -3.11498 -0.00000 -0.00000 0.00000 0.00000 -3.11498 D108 0.00313 0.00000 -0.00000 0.00000 0.00000 0.00313 D109 -3.14026 -0.00000 0.00000 -0.00000 0.00000 -3.14026 D110 -0.00066 -0.00000 0.00000 -0.00000 0.00000 -0.00066 D111 0.00795 0.00000 -0.00000 0.00000 -0.00000 0.00795 D112 -3.13564 0.00000 -0.00000 0.00000 -0.00000 -3.13564 D113 -3.13826 0.00000 -0.00000 0.00000 -0.00000 -3.13826 D114 -0.00363 0.00000 -0.00000 0.00000 -0.00000 -0.00363 D115 0.00534 0.00000 -0.00000 0.00000 0.00000 0.00534 D116 3.13996 0.00000 -0.00000 0.00000 -0.00000 3.13996 D117 -0.00564 0.00000 -0.00000 -0.00000 -0.00000 -0.00564 D118 3.13151 0.00000 0.00000 -0.00000 -0.00000 3.13151 D119 -3.14016 0.00000 -0.00000 0.00000 -0.00000 -3.14016 D120 -0.00302 0.00000 0.00000 -0.00000 -0.00000 -0.00302 D121 3.11986 -0.00000 0.00000 -0.00000 -0.00000 3.11986 D122 0.00151 -0.00000 0.00000 -0.00000 0.00000 0.00151 D123 -0.01739 0.00000 -0.00000 0.00000 -0.00000 -0.01739 D124 -3.13574 -0.00000 0.00000 -0.00000 0.00000 -3.13574 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000012 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-4.521619D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901153 8.086280 6.690733 2 9 0 -1.728368 11.014385 3.034130 3 9 0 2.309229 9.219939 -0.088458 4 8 0 1.183023 8.321558 4.465790 5 7 0 1.082107 11.276532 4.991511 6 7 0 2.353305 11.065662 5.388068 7 7 0 2.189119 12.999834 4.228907 8 7 0 -0.473191 7.322541 6.508631 9 7 0 3.562761 4.013002 12.045128 10 6 0 2.973053 12.125783 4.907895 11 6 0 1.006472 12.426894 4.299480 12 6 0 0.044190 10.308589 5.234527 13 6 0 0.064049 9.132851 4.228538 14 6 0 -1.251569 8.307420 4.386445 15 6 0 -1.243540 7.077583 3.477987 16 6 0 -1.419509 7.883123 5.814511 17 6 0 -2.169792 7.365893 8.062212 18 6 0 -0.873570 7.026029 7.791395 19 6 0 2.812864 4.525980 11.325767 20 6 0 0.072005 6.389152 8.713281 21 6 0 -0.186738 6.321737 10.085613 22 6 0 0.705716 5.710474 10.944437 23 6 0 1.886741 5.156828 10.440908 24 6 0 2.159068 5.225028 9.072420 25 6 0 1.257288 5.835951 8.221098 26 6 0 0.181200 9.636755 2.802573 27 6 0 1.215627 9.197570 1.983110 28 6 0 1.303579 9.659256 0.682831 29 6 0 0.394438 10.553035 0.148337 30 6 0 -0.638784 11.002664 0.958325 31 6 0 -0.723226 10.538857 2.255420 32 1 0 4.028628 12.277108 5.059657 33 1 0 0.081388 12.794391 3.887265 34 1 0 1.035047 7.887698 5.321171 35 1 0 -2.084296 8.956777 4.115797 36 1 0 -2.728250 7.215769 8.969673 37 1 0 -1.085738 6.764818 10.490638 38 1 0 0.501036 5.664399 12.004124 39 1 0 3.072618 4.797705 8.685248 40 1 0 1.460739 5.884220 7.161739 41 1 0 1.945485 8.504563 2.369600 42 1 0 0.500679 10.889585 -0.871969 43 1 0 -1.373828 11.707991 0.599934 44 1 0 -0.910516 10.826676 5.195704 45 1 0 0.187958 9.910934 6.236566 46 1 0 -0.383987 6.452762 3.711917 47 1 0 -2.151521 6.493600 3.618078 48 1 0 -1.181193 7.376832 2.433268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829076 0.000000 3 F 8.625004 5.410432 0.000000 4 O 4.656847 4.216297 4.776672 0.000000 5 N 5.378794 3.434943 5.616181 3.003072 0.000000 6 N 6.179238 4.712081 5.779358 3.122541 1.348209 7 N 7.490959 4.551506 5.739484 4.791097 2.185591 8 N 2.551755 5.222771 7.406994 2.813233 4.511613 9 N 9.329701 12.578294 13.263010 9.037321 10.424299 10 C 7.348632 5.181656 5.817915 4.227504 2.074583 11 C 6.310987 3.328009 5.588894 4.112495 1.344604 12 C 3.966641 2.912362 5.886402 2.415820 1.439876 13 C 3.993763 2.859989 4.866710 1.402351 2.492777 14 C 2.842494 3.063291 5.791090 2.435926 3.824628 15 C 3.753251 3.991300 5.470958 2.900248 5.032948 16 C 1.733293 4.198894 7.108840 2.963857 4.295421 17 C 1.713126 6.227998 9.483277 5.008884 5.941141 18 C 2.539031 6.266516 8.776989 4.119177 5.452595 19 C 8.173693 11.466186 12.351981 8.007627 9.417445 20 C 3.976255 7.542338 9.512577 4.796846 6.225621 21 C 4.691147 8.609354 10.869275 6.120289 7.218714 22 C 6.062009 9.830015 11.688129 7.001318 8.158431 23 C 6.750512 10.111396 11.294021 6.797997 8.233719 24 C 6.282120 9.224411 9.995176 5.635797 7.377965 25 C 4.969771 7.914224 9.033641 4.504009 6.329363 26 C 5.198333 2.365994 3.613904 2.345141 2.879576 27 C 6.351737 3.615600 2.342618 2.632899 3.659288 28 C 7.499928 4.069114 1.341349 4.014318 4.607533 29 C 7.729732 3.612056 2.345132 4.923592 4.944965 30 C 6.817926 2.344418 3.600646 4.775942 4.393525 31 C 5.516385 1.357507 4.053282 3.665506 3.359998 32 H 8.261072 6.232193 6.229422 4.908821 3.112520 33 H 6.238694 2.677961 5.791922 4.642686 2.127133 34 H 4.172386 4.758486 5.715111 0.970468 3.405155 35 H 2.838190 2.351688 6.086712 3.346844 4.021722 36 H 2.445659 7.117578 10.556639 6.066777 6.843565 37 H 4.413759 8.606468 11.378518 6.623406 7.436095 38 H 6.758144 10.679578 12.733497 8.021975 9.000579 39 H 7.104840 9.676348 9.854787 5.813084 7.718875 40 H 4.908870 7.316157 8.025728 3.644981 5.824970 41 H 6.506692 4.498666 2.585754 2.238046 3.911988 42 H 8.753596 4.499093 2.583111 5.962552 5.904929 43 H 7.248955 2.555797 4.497688 5.740231 5.050121 44 H 3.702367 2.318731 6.393022 3.345339 2.052953 45 H 3.616385 3.891722 6.706951 2.579131 2.052930 46 H 4.228221 4.803661 5.417889 2.552693 5.201495 47 H 3.541157 4.577942 6.408558 3.896053 5.934569 48 H 4.646244 3.727228 4.683929 3.257785 5.184090 6 7 8 9 10 6 N 0.000000 7 N 2.260892 0.000000 8 N 4.822416 6.672083 0.000000 9 N 9.773394 11.989301 7.608861 0.000000 10 C 1.318526 1.356297 6.124548 10.821509 0.000000 11 C 2.202711 1.316015 5.755360 11.718500 2.080451 12 C 2.434902 3.585358 3.287477 9.919629 3.462243 13 C 3.212625 4.412423 2.960519 9.977621 4.228649 14 C 4.648254 5.820816 2.465671 10.013752 5.718325 15 C 5.700042 6.886224 3.136598 10.290194 6.731168 16 C 4.954244 6.458875 1.300604 8.866873 6.173874 17 C 6.426331 8.089229 2.300858 7.743879 7.684733 18 C 5.701520 7.599850 1.376120 6.844970 7.008464 19 C 8.845050 11.070713 6.467126 1.158867 9.948455 20 C 6.175039 8.263951 2.455389 5.378910 7.470339 21 C 7.143078 9.194709 3.725381 4.819617 8.395236 22 C 7.890869 10.021656 4.864664 3.500806 9.095979 23 C 7.788657 10.009651 5.071725 2.586678 8.964409 24 C 6.908342 9.160138 4.231001 3.503762 8.101004 25 C 6.047907 8.253915 2.852552 4.823023 7.313217 26 C 3.666688 4.168509 4.417995 11.335183 4.292096 27 C 4.046952 4.522002 5.181523 11.559973 4.496370 28 C 5.021868 4.951595 6.523580 12.887431 5.169339 29 C 5.617360 5.085151 7.186252 13.940730 5.637037 30 C 5.345951 4.762608 6.661578 13.763196 5.468626 31 C 4.422222 4.293345 5.338259 12.521775 4.818343 32 H 2.093362 2.143891 6.849353 10.830941 1.077111 33 H 3.225294 2.145101 6.092640 12.481325 3.138543 34 H 3.441181 5.353396 2.001062 8.161752 4.678464 35 H 5.075270 5.883976 3.315424 10.918079 6.020531 36 H 7.312439 8.950463 3.339673 7.700192 8.550505 37 H 7.507362 9.423872 4.067265 5.621163 8.739607 38 H 8.739378 10.821840 5.822285 3.478930 9.910440 39 H 7.118714 9.376271 4.866747 3.484937 8.244940 40 H 5.548867 7.730718 2.497079 5.636261 6.806175 41 H 3.979534 4.870712 4.937483 10.789140 4.540052 42 H 6.530796 5.772601 8.255027 14.950422 6.406844 43 H 6.101666 5.247179 7.413232 14.648386 6.134203 44 H 3.278208 3.907051 3.767492 10.646641 4.105195 45 H 2.596549 4.192450 2.685315 8.939479 3.798378 46 H 5.619706 7.053531 2.930202 9.537906 6.699496 47 H 6.658083 7.845084 3.443723 10.479578 7.723106 48 H 5.901778 6.797166 4.136761 11.234246 6.777468 11 12 13 14 15 11 C 0.000000 12 C 2.507492 0.000000 13 C 3.426939 1.547503 0.000000 14 C 4.698551 2.530397 1.561129 0.000000 15 C 5.861104 3.896547 2.548969 1.529006 0.000000 16 C 5.369038 2.891657 2.505610 1.499202 2.477742 17 C 7.061200 4.642949 4.775903 3.903956 4.685743 18 C 6.700550 4.260875 4.244029 3.657667 4.329553 19 C 10.726426 8.843491 8.896624 8.886681 9.195257 20 C 7.537187 5.240657 5.257458 4.914582 5.441774 21 C 8.495647 6.283419 6.501583 6.128403 6.734156 22 C 9.452841 7.360934 7.564900 7.319997 7.836866 23 C 9.557503 7.552618 7.597665 7.512107 7.872117 24 C 8.716439 6.711537 6.566840 6.564446 6.804953 25 C 7.673495 5.513229 5.313559 5.206447 5.503898 26 C 3.272107 2.526763 1.516911 2.515673 3.005899 27 C 3.979680 3.630198 2.524335 3.557449 3.574424 28 C 4.563797 4.767141 3.792832 4.698191 4.578837 29 C 4.595424 5.104092 4.332911 5.070867 5.084124 30 C 3.987307 4.385670 3.832032 4.403618 4.703264 31 C 3.276388 3.084967 2.547518 3.130451 3.707535 32 H 3.119893 4.447628 5.127865 6.640190 7.571823 33 H 1.077384 2.827669 3.677451 4.707321 5.882588 34 H 4.652845 2.617253 1.920180 2.505693 3.040654 35 H 4.650623 2.758514 2.158494 1.090114 2.155236 36 H 7.931877 5.585989 5.826706 4.937435 5.690525 37 H 8.646784 6.439080 6.792900 6.298277 7.021396 38 H 10.263934 8.222205 8.525307 8.251438 8.816782 39 H 9.039273 7.172775 6.907043 7.035368 7.137411 40 H 7.155800 5.029493 4.594346 4.575016 4.723058 41 H 4.471114 3.882941 2.718491 3.785192 3.665334 42 H 5.418767 6.151035 5.412202 6.114643 6.041173 43 H 4.457498 5.044655 4.676066 5.090824 5.453516 44 H 2.653066 1.086915 2.180419 2.667933 4.137288 45 H 3.279073 1.087603 2.157068 2.840149 4.205570 46 H 6.161888 4.167622 2.765956 2.155793 1.088097 47 H 6.755828 4.689157 3.499580 2.165697 1.088619 48 H 5.811347 4.236013 2.803074 2.164681 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.425409 0.000000 18 C 2.222775 1.367128 0.000000 19 C 7.717340 6.598694 5.686109 0.000000 20 C 3.586004 2.530526 1.466151 4.220048 0.000000 21 C 4.711683 3.019423 2.496238 3.709493 1.398137 22 C 5.962644 4.395017 3.763842 2.447143 2.416661 23 C 6.306149 5.195538 4.258304 1.427813 2.792237 24 C 5.521382 4.933848 3.752536 2.448201 2.416609 25 C 4.140992 3.756440 2.478202 3.711444 1.397559 26 C 3.835267 6.192559 5.728593 10.280590 6.745022 27 C 4.832324 7.195248 6.543432 10.566937 7.381753 28 C 6.074867 8.472254 7.887049 11.912202 8.757767 29 C 6.521072 8.908568 8.512576 12.927070 9.528912 30 C 5.824399 8.126211 7.909462 12.702172 9.051467 31 C 4.494982 6.773410 6.558169 11.442457 7.717280 32 H 7.039823 8.459065 7.685556 10.041027 7.979465 33 H 5.485210 7.208786 7.030517 11.452463 8.019826 34 H 2.503648 4.249304 3.238410 7.107528 3.831384 35 H 2.116673 4.255869 4.324773 9.777413 5.690271 36 H 3.480403 1.076056 2.205488 6.594702 2.930948 37 H 4.819561 2.726484 2.720139 4.572629 2.154179 38 H 6.850002 5.056389 4.635803 2.664717 3.396908 39 H 6.159557 5.870828 4.619178 2.667142 3.396641 40 H 3.755857 4.023302 2.673797 4.583905 2.142620 41 H 4.855593 7.116031 6.287208 9.838414 6.944579 42 H 7.578585 9.968321 9.584858 13.950858 10.597862 43 H 6.467110 8.670234 8.595820 13.570304 9.808510 44 H 3.050656 4.666869 4.602596 9.546728 5.747200 45 H 2.621850 3.920358 3.444853 7.860524 4.307030 46 H 2.745750 4.790405 4.148550 8.479567 5.022511 47 H 2.700173 4.528969 4.396955 9.376839 5.560222 48 H 3.427233 5.715108 5.378402 10.156593 6.479550 21 22 23 24 25 21 C 0.000000 22 C 1.381194 0.000000 23 C 2.404696 1.398172 0.000000 24 C 2.780672 2.419160 1.396987 0.000000 25 C 2.407823 2.781465 2.405197 1.382456 0.000000 26 C 8.010455 9.054322 9.017914 7.917467 6.705557 27 C 8.711349 9.629394 9.397464 8.181045 7.086234 28 C 10.088230 11.011398 10.762527 9.527825 8.452531 29 C 10.816243 11.836514 11.716784 10.542336 9.389615 30 C 10.267561 11.381450 11.422410 10.346381 9.112513 31 C 8.909761 10.042618 10.138065 9.111305 7.850418 32 H 8.859796 9.423008 9.178449 8.326426 7.691784 33 H 8.965861 10.018750 10.224574 9.407330 8.281590 34 H 5.161870 6.039030 5.864703 4.735515 3.559302 35 H 6.795797 8.059341 8.379485 7.516662 6.144854 36 H 2.916144 4.237656 5.263260 5.278208 4.283546 37 H 1.081002 2.127647 3.379901 3.861484 3.391662 38 H 2.141451 1.080256 2.149756 3.396617 3.861688 39 H 3.860971 3.396955 2.148863 1.080315 2.142152 40 H 3.384470 3.861223 3.385782 2.138434 1.079798 41 H 8.297467 9.103394 8.738237 7.465170 6.468008 42 H 11.891441 12.903204 12.758011 11.564097 10.430510 43 H 10.972648 12.136863 12.263515 11.238024 9.974255 44 H 6.688014 7.863566 8.214864 7.471930 6.225730 45 H 5.276163 6.330560 6.569922 5.821088 4.656964 46 H 6.378094 7.351720 7.219070 6.058833 4.838073 47 H 6.761576 7.902697 8.040244 7.066845 5.765437 48 H 7.788488 8.875650 8.857930 7.737308 6.466798 26 27 28 29 30 26 C 0.000000 27 C 1.390842 0.000000 28 C 2.398655 1.382612 0.000000 29 C 2.816027 2.424465 1.382412 0.000000 30 C 2.437074 2.783414 2.377692 1.387731 0.000000 31 C 1.389658 2.373258 2.711950 2.385199 1.380110 32 H 5.183493 5.182824 5.782356 6.348293 6.342702 33 H 3.340238 4.224858 4.646636 4.370499 3.508223 34 H 3.183016 3.590407 4.972396 5.854282 5.615973 35 H 2.705438 3.936474 4.874057 4.942965 4.030482 36 H 7.235965 8.264004 9.534046 9.935014 9.104292 37 H 8.304185 9.142898 10.501413 11.113267 10.441460 38 H 10.027485 10.649632 12.032233 12.824579 12.320956 39 H 8.147550 8.229574 9.529054 10.638390 10.582125 40 H 5.892459 6.152769 7.500124 8.492506 8.311969 41 H 2.140567 1.078112 2.142557 3.396468 3.861432 42 H 3.895370 3.394929 2.139103 1.079619 2.158967 43 H 3.399962 3.862728 3.372343 2.159775 1.079916 44 H 2.887011 4.182730 5.160534 5.220508 4.249728 45 H 3.444928 4.433607 5.670266 6.125476 5.453000 46 H 3.359189 3.616837 4.722801 5.487922 5.324359 47 H 3.998257 4.617603 5.529446 5.916082 5.449250 48 H 2.664536 3.043432 3.800998 4.218032 3.951750 31 32 33 34 35 31 C 0.000000 32 H 5.784926 0.000000 33 H 2.897888 4.150035 0.000000 34 H 4.418031 5.319477 5.200114 0.000000 35 H 2.795798 7.020207 4.412448 3.510863 0.000000 36 H 7.755271 9.303805 8.052699 5.284455 5.196720 37 H 9.066068 9.275647 9.017897 5.699296 6.814719 38 H 10.967971 10.217507 10.811859 7.063291 8.930252 39 H 9.418702 8.366621 9.793625 5.001676 8.048076 40 H 7.106850 7.202904 7.770152 2.753694 5.593357 41 H 3.357589 5.080156 4.917397 3.149792 4.415068 42 H 3.376613 7.039591 5.143385 6.903033 5.941014 43 H 2.128565 7.028481 3.755590 6.533559 4.520534 44 H 2.960267 5.149506 2.562770 3.526833 2.457738 45 H 4.132077 4.662042 3.720873 2.376760 3.251340 46 H 4.351165 7.430382 6.361099 2.581163 3.053565 47 H 4.501219 8.586114 6.690166 3.872758 2.513859 48 H 3.199963 7.619242 5.749623 3.675961 2.478452 36 37 38 39 40 36 H 0.000000 37 H 2.283536 0.000000 38 H 4.694990 2.453449 0.000000 39 H 6.291105 4.941749 4.287088 0.000000 40 H 4.752817 4.282704 4.941461 2.469767 0.000000 41 H 8.189367 8.841169 10.147759 7.409361 5.483227 42 H 10.990033 12.191770 13.895911 11.621802 9.513983 43 H 9.595157 11.060921 13.042072 11.528019 9.219998 44 H 5.530429 6.675756 8.660033 8.024386 5.823746 45 H 4.820587 5.442194 7.169087 6.361008 4.323233 46 H 5.807043 6.822088 8.376484 6.278643 3.953167 47 H 5.430811 6.959995 8.834557 7.472877 5.096793 48 H 6.718922 8.081143 9.867299 7.989621 5.618374 41 42 43 44 45 41 H 0.000000 42 H 4.275929 0.000000 43 H 4.940800 2.519933 0.000000 44 H 4.640669 6.229935 4.702390 0.000000 45 H 4.474394 7.182396 6.118840 1.768791 0.000000 46 H 3.382032 6.440500 6.187217 4.648653 4.319714 47 H 4.731609 6.820511 6.074856 4.775410 4.899777 48 H 3.324446 5.108103 4.707139 4.427837 4.770882 46 47 48 46 H 0.000000 47 H 1.770494 0.000000 48 H 1.767593 1.767883 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393423 0.0703519 0.0656439 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.7055709965 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.6657484473 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65150.chk" B after Tr= -0.000001 0.000001 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 2.87D-15 for 1367 31. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2233 268. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54787844 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 -0.000000121 0.000000431 -0.000000568 2 9 0.000001010 0.000001052 0.000000243 3 9 0.000001015 0.000000752 0.000000439 4 8 0.000000113 0.000000018 0.000000028 5 7 0.000000623 -0.000000029 0.000000684 6 7 0.000000735 -0.000000572 0.000000938 7 7 0.000001236 -0.000000304 0.000001342 8 7 -0.000000304 0.000000009 -0.000000553 9 7 -0.000002082 -0.000002247 -0.000000508 10 6 0.000000974 -0.000000399 0.000001120 11 6 0.000001230 0.000000219 0.000000967 12 6 0.000000438 0.000000087 0.000000332 13 6 0.000000307 0.000000347 0.000000088 14 6 0.000000125 0.000000643 -0.000000242 15 6 -0.000000086 0.000000850 -0.000000566 16 6 -0.000000442 0.000000464 -0.000000541 17 6 -0.000000794 0.000000061 -0.000000699 18 6 -0.000000900 -0.000000251 -0.000000257 19 6 -0.000002036 -0.000001855 -0.000000688 20 6 -0.000001006 -0.000000678 -0.000000504 21 6 -0.000001241 -0.000000978 -0.000000448 22 6 -0.000001399 -0.000001408 -0.000000639 23 6 -0.000001564 -0.000001518 -0.000000481 24 6 -0.000001339 -0.000001267 -0.000000282 25 6 -0.000000955 -0.000000894 -0.000000449 26 6 0.000000653 0.000000664 0.000000214 27 6 0.000000679 0.000000556 0.000000285 28 6 0.000000995 0.000000846 0.000000396 29 6 0.000001292 0.000001197 0.000000475 30 6 0.000001300 0.000001255 0.000000443 31 6 0.000000975 0.000000991 0.000000286 32 1 0.000000975 -0.000000847 0.000001410 33 1 0.000001322 0.000000395 0.000000952 34 1 -0.000000131 -0.000000166 0.000000009 35 1 0.000000337 0.000000884 -0.000000253 36 1 -0.000000821 -0.000000043 -0.000000778 37 1 -0.000001213 -0.000000786 -0.000000625 38 1 -0.000001706 -0.000001512 -0.000000669 39 1 -0.000001429 -0.000001371 -0.000000436 40 1 -0.000000902 -0.000000643 -0.000000501 41 1 0.000000471 0.000000282 0.000000242 42 1 0.000001543 0.000001387 0.000000560 43 1 0.000001532 0.000001515 0.000000465 44 1 0.000000626 0.000000368 0.000000332 45 1 0.000000236 -0.000000150 0.000000332 46 1 -0.000000231 0.000000554 -0.000000578 47 1 -0.000000216 0.000001033 -0.000000833 48 1 0.000000175 0.000001057 -0.000000483 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002247 RMS 0.000000862 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000272 RMS 0.000000054 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= -4.82D-11 DEPred=-4.52D-12 R= 1.07D+01 Trust test= 1.07D+01 RLast= 5.28D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00173 0.00196 0.00310 0.00371 0.00691 Eigenvalues --- 0.00860 0.01142 0.01376 0.01700 0.01776 Eigenvalues --- 0.01839 0.01878 0.01945 0.02113 0.02127 Eigenvalues --- 0.02183 0.02194 0.02222 0.02231 0.02237 Eigenvalues --- 0.02247 0.02257 0.02267 0.02281 0.02296 Eigenvalues --- 0.02310 0.02319 0.02320 0.02335 0.02404 Eigenvalues --- 0.02503 0.02589 0.02658 0.03770 0.04565 Eigenvalues --- 0.04861 0.05001 0.05392 0.05463 0.05590 Eigenvalues --- 0.05706 0.06019 0.06601 0.06758 0.07133 Eigenvalues --- 0.07617 0.08081 0.08322 0.09526 0.12798 Eigenvalues --- 0.15292 0.15551 0.15887 0.15922 0.15996 Eigenvalues --- 0.16001 0.16001 0.16003 0.16006 0.16021 Eigenvalues --- 0.16031 0.16130 0.16233 0.16700 0.17182 Eigenvalues --- 0.19021 0.19625 0.20968 0.22059 0.22245 Eigenvalues --- 0.22712 0.23006 0.23139 0.23777 0.24111 Eigenvalues --- 0.24488 0.24647 0.24897 0.25001 0.25008 Eigenvalues --- 0.25607 0.25786 0.26023 0.26425 0.27438 Eigenvalues --- 0.29720 0.29863 0.30634 0.30965 0.32535 Eigenvalues --- 0.33769 0.34294 0.34803 0.34988 0.35047 Eigenvalues --- 0.35136 0.35329 0.35526 0.35894 0.35955 Eigenvalues --- 0.35992 0.36022 0.36034 0.36084 0.36179 Eigenvalues --- 0.36504 0.36575 0.36637 0.37341 0.38356 Eigenvalues --- 0.39233 0.41306 0.41933 0.42929 0.43212 Eigenvalues --- 0.43499 0.44250 0.46140 0.46472 0.47200 Eigenvalues --- 0.47266 0.47540 0.48007 0.48353 0.48635 Eigenvalues --- 0.48856 0.50051 0.51082 0.52332 0.52822 Eigenvalues --- 0.53079 0.53695 0.54955 0.56202 0.60955 Eigenvalues --- 0.64658 0.68365 1.29424 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 248 247 246 245 244 243 242 241 240 239 RFO step: Lambda=-5.79306834D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.71054 0.28946 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000754 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27545 -0.00000 0.00000 -0.00000 -0.00000 3.27545 R2 3.23734 -0.00000 -0.00000 -0.00000 -0.00000 3.23734 R3 2.56532 -0.00000 -0.00000 -0.00000 -0.00000 2.56532 R4 2.53478 0.00000 0.00000 0.00000 0.00000 2.53478 R5 2.65006 0.00000 0.00000 0.00000 0.00000 2.65006 R6 1.83392 0.00000 -0.00000 0.00000 0.00000 1.83392 R7 2.54774 0.00000 -0.00000 0.00000 0.00000 2.54775 R8 2.54093 0.00000 0.00000 0.00000 0.00000 2.54093 R9 2.72097 0.00000 0.00000 0.00000 0.00000 2.72097 R10 2.49165 0.00000 0.00000 0.00000 0.00000 2.49165 R11 2.56303 -0.00000 -0.00000 -0.00000 -0.00000 2.56303 R12 2.48691 -0.00000 0.00000 -0.00000 -0.00000 2.48691 R13 2.45779 0.00000 -0.00000 0.00000 0.00000 2.45779 R14 2.60049 0.00000 0.00000 0.00000 0.00000 2.60049 R15 2.18994 0.00000 -0.00000 0.00000 0.00000 2.18994 R16 2.03545 -0.00000 -0.00000 -0.00000 -0.00000 2.03545 R17 2.03596 -0.00000 0.00000 -0.00000 -0.00000 2.03596 R18 2.92436 -0.00000 0.00000 0.00000 0.00000 2.92436 R19 2.05397 -0.00000 0.00000 -0.00000 -0.00000 2.05397 R20 2.05527 0.00000 -0.00000 0.00000 0.00000 2.05527 R21 2.95011 0.00000 -0.00000 -0.00000 -0.00000 2.95011 R22 2.86655 0.00000 0.00000 -0.00000 0.00000 2.86655 R23 2.88940 -0.00000 0.00000 0.00000 0.00000 2.88940 R24 2.83308 -0.00000 0.00000 -0.00000 -0.00000 2.83308 R25 2.06002 -0.00000 0.00000 -0.00000 -0.00000 2.06002 R26 2.05621 0.00000 0.00000 0.00000 0.00000 2.05621 R27 2.05719 -0.00000 0.00000 0.00000 0.00000 2.05719 R28 2.05700 -0.00000 -0.00000 -0.00000 -0.00000 2.05700 R29 2.58350 0.00000 -0.00000 -0.00000 -0.00000 2.58350 R30 2.03345 -0.00000 -0.00000 -0.00000 -0.00000 2.03345 R31 2.77062 0.00000 0.00000 0.00000 0.00000 2.77062 R32 2.69818 -0.00000 0.00000 -0.00000 -0.00000 2.69817 R33 2.64210 0.00000 0.00000 0.00000 0.00000 2.64210 R34 2.64100 0.00000 -0.00000 0.00000 0.00000 2.64100 R35 2.61008 -0.00000 0.00000 -0.00000 -0.00000 2.61008 R36 2.04280 0.00000 -0.00000 0.00000 0.00000 2.04280 R37 2.64216 -0.00000 0.00000 -0.00000 -0.00000 2.64216 R38 2.04139 -0.00000 0.00000 -0.00000 -0.00000 2.04139 R39 2.63992 -0.00000 0.00000 -0.00000 -0.00000 2.63992 R40 2.61246 0.00000 0.00000 0.00000 0.00000 2.61246 R41 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R42 2.04052 0.00000 -0.00000 0.00000 0.00000 2.04052 R43 2.62831 0.00000 0.00000 0.00000 0.00000 2.62831 R44 2.62607 -0.00000 -0.00000 -0.00000 -0.00000 2.62607 R45 2.61276 0.00000 -0.00000 0.00000 0.00000 2.61276 R46 2.03734 0.00000 0.00000 0.00000 0.00000 2.03734 R47 2.61238 0.00000 0.00000 0.00000 0.00000 2.61238 R48 2.62243 -0.00000 -0.00000 -0.00000 -0.00000 2.62243 R49 2.04018 -0.00000 -0.00000 -0.00000 -0.00000 2.04018 R50 2.60803 -0.00000 0.00000 -0.00000 -0.00000 2.60803 R51 2.04075 -0.00000 -0.00000 -0.00000 -0.00000 2.04074 A1 1.56128 0.00000 -0.00000 0.00000 0.00000 1.56128 A2 1.86094 0.00000 -0.00000 -0.00000 -0.00000 1.86094 A3 1.91584 -0.00000 -0.00000 -0.00000 -0.00000 1.91584 A4 2.12337 -0.00000 -0.00000 -0.00000 -0.00000 2.12337 A5 2.24138 0.00000 0.00000 0.00000 0.00000 2.24138 A6 1.78269 -0.00000 0.00000 -0.00000 -0.00000 1.78269 A7 1.78443 0.00000 -0.00000 0.00000 0.00000 1.78443 A8 1.95915 -0.00000 0.00000 0.00000 0.00000 1.95915 A9 2.01394 -0.00000 -0.00000 -0.00000 -0.00000 2.01394 A10 2.12032 -0.00000 0.00000 -0.00000 -0.00000 2.12032 A11 2.14890 0.00000 -0.00000 0.00000 0.00000 2.14890 A12 1.92785 0.00000 0.00000 0.00000 0.00000 1.92785 A13 2.13772 -0.00000 -0.00000 -0.00000 -0.00000 2.13772 A14 2.21756 0.00000 0.00000 0.00000 0.00000 2.21756 A15 1.97336 -0.00000 -0.00000 0.00000 0.00000 1.97336 A16 1.88252 0.00000 0.00000 -0.00000 -0.00000 1.88252 A17 1.88178 0.00000 -0.00000 0.00000 0.00000 1.88178 A18 1.92858 0.00000 0.00000 0.00000 0.00000 1.92858 A19 1.89594 0.00000 0.00000 0.00000 0.00000 1.89594 A20 1.90001 -0.00000 0.00000 0.00000 0.00000 1.90001 A21 1.91750 -0.00000 0.00000 0.00000 0.00000 1.91750 A22 1.92777 -0.00000 0.00000 -0.00000 -0.00000 1.92777 A23 1.86460 0.00000 -0.00000 0.00000 0.00000 1.86460 A24 1.90196 0.00000 0.00000 0.00000 0.00000 1.90197 A25 1.93874 -0.00000 -0.00000 -0.00000 -0.00000 1.93874 A26 1.91326 -0.00000 0.00000 -0.00000 -0.00000 1.91326 A27 1.93988 -0.00000 -0.00000 -0.00000 -0.00000 1.93988 A28 1.91813 0.00000 0.00000 0.00000 0.00000 1.91813 A29 1.87935 0.00000 0.00000 -0.00000 -0.00000 1.87935 A30 1.91655 0.00000 -0.00000 0.00000 0.00000 1.91655 A31 1.91307 0.00000 -0.00000 -0.00000 -0.00000 1.91307 A32 1.89601 -0.00000 -0.00000 -0.00000 -0.00000 1.89601 A33 1.91589 0.00000 -0.00000 0.00000 0.00000 1.91589 A34 1.92905 -0.00000 0.00000 0.00000 0.00000 1.92905 A35 1.92775 -0.00000 -0.00000 -0.00000 -0.00000 1.92775 A36 1.89987 -0.00000 0.00000 0.00000 0.00000 1.89987 A37 1.89542 -0.00000 0.00000 -0.00000 -0.00000 1.89542 A38 1.89522 0.00000 -0.00000 -0.00000 -0.00000 1.89522 A39 1.98525 -0.00000 -0.00000 -0.00000 -0.00000 1.98525 A40 2.14614 0.00000 -0.00000 0.00000 -0.00000 2.14614 A41 2.15178 0.00000 0.00000 0.00000 0.00000 2.15178 A42 1.92914 -0.00000 0.00000 -0.00000 -0.00000 1.92914 A43 2.10859 0.00000 -0.00000 0.00000 0.00000 2.10859 A44 2.24521 -0.00000 0.00000 -0.00000 -0.00000 2.24521 A45 1.98990 -0.00000 -0.00000 -0.00000 -0.00000 1.98990 A46 2.08527 -0.00000 0.00000 -0.00000 -0.00000 2.08527 A47 2.20796 0.00000 0.00000 0.00000 0.00000 2.20796 A48 2.11620 -0.00000 -0.00000 -0.00000 -0.00000 2.11620 A49 2.09149 0.00000 0.00000 0.00000 0.00000 2.09149 A50 2.07549 -0.00000 -0.00000 0.00000 0.00000 2.07549 A51 2.10841 -0.00000 0.00000 -0.00000 -0.00000 2.10841 A52 2.09659 -0.00000 0.00000 -0.00000 -0.00000 2.09659 A53 2.07806 0.00000 -0.00000 0.00000 0.00000 2.07806 A54 2.09106 0.00000 0.00000 0.00000 0.00000 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0.00533 D116 3.13996 -0.00000 0.00000 -0.00000 -0.00000 3.13996 D117 -0.00564 -0.00000 0.00000 0.00000 0.00000 -0.00564 D118 3.13151 -0.00000 0.00000 0.00000 0.00000 3.13151 D119 -3.14016 -0.00000 0.00000 -0.00000 -0.00000 -3.14016 D120 -0.00302 -0.00000 0.00000 -0.00000 -0.00000 -0.00302 D121 3.11986 -0.00000 0.00000 0.00000 0.00000 3.11986 D122 0.00151 0.00000 -0.00000 0.00000 0.00000 0.00151 D123 -0.01739 -0.00000 0.00000 0.00000 0.00000 -0.01739 D124 -3.13574 0.00000 -0.00000 0.00000 0.00000 -3.13574 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000040 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-3.102660D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901157 8.086268 6.690727 2 9 0 -1.728364 11.014388 3.034136 3 9 0 2.309225 9.219942 -0.088461 4 8 0 1.183021 8.321551 4.465785 5 7 0 1.082111 11.276525 4.991513 6 7 0 2.353310 11.065652 5.388064 7 7 0 2.189121 12.999830 4.228913 8 7 0 -0.473193 7.322538 6.508628 9 7 0 3.562767 4.013023 12.045134 10 6 0 2.973057 12.125775 4.907894 11 6 0 1.006474 12.426891 4.299488 12 6 0 0.044193 10.308582 5.234529 13 6 0 0.064049 9.132847 4.228537 14 6 0 -1.251571 8.307418 4.386442 15 6 0 -1.243544 7.077583 3.477981 16 6 0 -1.419512 7.883118 5.814508 17 6 0 -2.169797 7.365883 8.062207 18 6 0 -0.873573 7.026024 7.791392 19 6 0 2.812867 4.525995 11.325771 20 6 0 0.072003 6.389152 8.713280 21 6 0 -0.186738 6.321742 10.085612 22 6 0 0.705717 5.710484 10.944438 23 6 0 1.886743 5.156838 10.440910 24 6 0 2.159068 5.225031 9.072422 25 6 0 1.257287 5.835950 8.221098 26 6 0 0.181199 9.636755 2.802573 27 6 0 1.215625 9.197570 1.983108 28 6 0 1.303578 9.659260 0.682830 29 6 0 0.394438 10.553043 0.148340 30 6 0 -0.638783 11.002672 0.958330 31 6 0 -0.723224 10.538861 2.255424 32 1 0 4.028632 12.277099 5.059651 33 1 0 0.081388 12.794391 3.887279 34 1 0 1.035047 7.887691 5.321167 35 1 0 -2.084296 8.956777 4.115796 36 1 0 -2.728256 7.215756 8.969666 37 1 0 -1.085738 6.764824 10.490636 38 1 0 0.501038 5.664413 12.004125 39 1 0 3.072619 4.797709 8.685251 40 1 0 1.460737 5.884215 7.161739 41 1 0 1.945481 8.504560 2.369595 42 1 0 0.500679 10.889595 -0.871965 43 1 0 -1.373824 11.708002 0.599943 44 1 0 -0.910513 10.826670 5.195709 45 1 0 0.187964 9.910924 6.236566 46 1 0 -0.383992 6.452760 3.711909 47 1 0 -2.151526 6.493601 3.618071 48 1 0 -1.181197 7.376834 2.433264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829078 0.000000 3 F 8.625004 5.410432 0.000000 4 O 4.656849 4.216297 4.776672 0.000000 5 N 5.378800 3.434940 5.616181 3.003073 0.000000 6 N 6.179246 4.712077 5.779353 3.122541 1.348209 7 N 7.490964 4.551501 5.739485 4.791100 2.185591 8 N 2.551755 5.222768 7.406995 2.813233 4.511610 9 N 9.329700 12.578285 13.263012 9.037318 10.424283 10 C 7.348640 5.181651 5.817912 4.227506 2.074583 11 C 6.310991 3.328005 5.588898 4.112498 1.344604 12 C 3.966646 2.912361 5.886402 2.415820 1.439877 13 C 3.993765 2.859988 4.866710 1.402351 2.492778 14 C 2.842494 3.063291 5.791090 2.435926 3.824628 15 C 3.753247 3.991301 5.470958 2.900247 5.032948 16 C 1.733293 4.198894 7.108841 2.963858 4.295422 17 C 1.713126 6.227997 9.483278 5.008886 5.941144 18 C 2.539030 6.266514 8.776990 4.119178 5.452594 19 C 8.173693 11.466178 12.351983 8.007624 9.417431 20 C 3.976255 7.542334 9.512580 4.796847 6.225615 21 C 4.691147 8.609347 10.869276 6.120288 7.218705 22 C 6.062009 9.830006 11.688130 7.001316 8.158419 23 C 6.750512 10.111389 11.294023 6.797996 8.233707 24 C 6.282120 9.224407 9.995181 5.635797 7.377956 25 C 4.969771 7.914222 9.033645 4.504009 6.329357 26 C 5.198334 2.365994 3.613904 2.345141 2.879575 27 C 6.351738 3.615600 2.342618 2.632899 3.659288 28 C 7.499928 4.069113 1.341349 4.014318 4.607532 29 C 7.729733 3.612056 2.345132 4.923592 4.944962 30 C 6.817927 2.344418 3.600646 4.775942 4.393522 31 C 5.516386 1.357507 4.053282 3.665505 3.359995 32 H 8.261081 6.232187 6.229416 4.908822 3.112520 33 H 6.238695 2.677959 5.791930 4.642690 2.127133 34 H 4.172389 4.758485 5.715111 0.970468 3.405155 35 H 2.838190 2.351688 6.086711 3.346844 4.021721 36 H 2.445659 7.117577 10.556640 6.066780 6.843569 37 H 4.413758 8.606459 11.378517 6.623405 7.436085 38 H 6.758144 10.679568 12.733498 8.021973 9.000565 39 H 7.104840 9.676344 9.854793 5.813083 7.718866 40 H 4.908870 7.316157 8.025734 3.644983 5.824968 41 H 6.506693 4.498666 2.585754 2.238046 3.911989 42 H 8.753596 4.499093 2.583111 5.962552 5.904927 43 H 7.248956 2.555797 4.497688 5.740231 5.050117 44 H 3.702370 2.318732 6.393023 3.345339 2.052952 45 H 3.616393 3.891722 6.706950 2.579130 2.052930 46 H 4.228218 4.803662 5.417890 2.552692 5.201495 47 H 3.541151 4.577943 6.408558 3.896052 5.934569 48 H 4.646241 3.727229 4.683928 3.257784 5.184090 6 7 8 9 10 6 N 0.000000 7 N 2.260892 0.000000 8 N 4.822414 6.672080 0.000000 9 N 9.773379 11.989283 7.608861 0.000000 10 C 1.318526 1.356297 6.124547 10.821492 0.000000 11 C 2.202711 1.316014 5.755357 11.718483 2.080451 12 C 2.434902 3.585358 3.287472 9.919615 3.462243 13 C 3.212624 4.412424 2.960518 9.977616 4.228649 14 C 4.648254 5.820816 2.465671 10.013752 5.718325 15 C 5.700041 6.886225 3.136601 10.290202 6.731167 16 C 4.954247 6.458876 1.300605 8.866873 6.173876 17 C 6.426338 8.089231 2.300858 7.743879 7.684739 18 C 5.701522 7.599849 1.376120 6.844970 7.008465 19 C 8.845036 11.070697 6.467126 1.158867 9.948440 20 C 6.175036 8.263946 2.455389 5.378910 7.470336 21 C 7.143072 9.194699 3.725381 4.819616 8.395229 22 C 7.890860 10.021643 4.864664 3.500805 9.095969 23 C 7.788647 10.009638 5.071725 2.586678 8.964398 24 C 6.908333 9.160129 4.231002 3.503762 8.100996 25 C 6.047903 8.253910 2.852553 4.823023 7.313213 26 C 3.666685 4.168509 4.417994 11.335179 4.292093 27 C 4.046948 4.522003 5.181523 11.559972 4.496368 28 C 5.021863 4.951595 6.523581 12.887431 5.169335 29 C 5.617353 5.085148 7.186252 13.940727 5.637030 30 C 5.345945 4.762603 6.661577 13.763191 5.468619 31 C 4.422217 4.293341 5.338257 12.521769 4.818338 32 H 2.093362 2.143891 6.849353 10.830925 1.077111 33 H 3.225294 2.145101 6.092635 12.481307 3.138543 34 H 3.441181 5.353397 2.001062 8.161749 4.678464 35 H 5.075270 5.883975 3.315424 10.918078 6.020530 36 H 7.312447 8.950466 3.339673 7.700192 8.550512 37 H 7.507356 9.423861 4.067264 5.621163 8.739600 38 H 8.739368 10.821824 5.822284 3.478930 9.910427 39 H 7.118705 9.376263 4.866748 3.484937 8.244932 40 H 5.548865 7.730717 2.497081 5.636261 6.806174 41 H 3.979532 4.870716 4.937484 10.789141 4.540052 42 H 6.530789 5.772598 8.255028 14.950421 6.406837 43 H 6.101660 5.247173 7.413231 14.648380 6.134195 44 H 3.278208 3.907051 3.767485 10.646625 4.105195 45 H 2.596550 4.192450 2.685310 8.939463 3.798378 46 H 5.619705 7.053533 2.930206 9.537916 6.699496 47 H 6.658083 7.845085 3.443727 10.479589 7.723106 48 H 5.901776 6.797166 4.136764 11.234254 6.777466 11 12 13 14 15 11 C 0.000000 12 C 2.507493 0.000000 13 C 3.426941 1.547503 0.000000 14 C 4.698551 2.530397 1.561129 0.000000 15 C 5.861105 3.896547 2.548969 1.529006 0.000000 16 C 5.369038 2.891657 2.505610 1.499202 2.477742 17 C 7.061200 4.642951 4.775904 3.903956 4.685743 18 C 6.700547 4.260872 4.244028 3.657668 4.329555 19 C 10.726410 8.843478 8.896619 8.886682 9.195264 20 C 7.537180 5.240650 5.257456 4.914582 5.441778 21 C 8.495636 6.283409 6.501580 6.128402 6.734160 22 C 9.452827 7.360923 7.564895 7.319997 7.836871 23 C 9.557490 7.552606 7.597661 7.512107 7.872124 24 C 8.716430 6.711528 6.566838 6.564448 6.804960 25 C 7.673489 5.513223 5.313557 5.206448 5.503904 26 C 3.272109 2.526763 1.516911 2.515673 3.005899 27 C 3.979683 3.630198 2.524335 3.557449 3.574424 28 C 4.563800 4.767140 3.792832 4.698191 4.578837 29 C 4.595425 5.104092 4.332911 5.070867 5.084124 30 C 3.987306 4.385669 3.832032 4.403618 4.703265 31 C 3.276387 3.084967 2.547517 3.130451 3.707536 32 H 3.119893 4.447628 5.127864 6.640190 7.571822 33 H 1.077384 2.827669 3.677453 4.707321 5.882590 34 H 4.652846 2.617252 1.920180 2.505694 3.040656 35 H 4.650622 2.758515 2.158494 1.090113 2.155236 36 H 7.931879 5.585991 5.826707 4.937435 5.690524 37 H 8.646771 6.439070 6.792895 6.298275 7.021399 38 H 10.263917 8.222192 8.525302 8.251437 8.816788 39 H 9.039264 7.172766 6.907042 7.035370 7.137419 40 H 7.155798 5.029489 4.594347 4.575019 4.723064 41 H 4.471119 3.882942 2.718491 3.785192 3.665333 42 H 5.418767 6.151034 5.412202 6.114644 6.041174 43 H 4.457495 5.044654 4.676066 5.090824 5.453518 44 H 2.653066 1.086915 2.180420 2.667933 4.137288 45 H 3.279073 1.087603 2.157068 2.840150 4.205571 46 H 6.161890 4.167622 2.765956 2.155793 1.088097 47 H 6.755829 4.689157 3.499580 2.165697 1.088619 48 H 5.811348 4.236013 2.803074 2.164681 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.425410 0.000000 18 C 2.222775 1.367128 0.000000 19 C 7.717340 6.598693 5.686109 0.000000 20 C 3.586005 2.530527 1.466151 4.220048 0.000000 21 C 4.711683 3.019423 2.496238 3.709493 1.398137 22 C 5.962644 4.395018 3.763842 2.447143 2.416661 23 C 6.306150 5.195538 4.258304 1.427813 2.792236 24 C 5.521383 4.933848 3.752537 2.448201 2.416609 25 C 4.140993 3.756440 2.478203 3.711443 1.397559 26 C 3.835267 6.192560 5.728593 10.280586 6.745021 27 C 4.832324 7.195249 6.543433 10.566937 7.381754 28 C 6.074867 8.472255 7.887050 11.912202 8.757768 29 C 6.521072 8.908568 8.512576 12.927068 9.528911 30 C 5.824398 8.126211 7.909462 12.702168 9.051465 31 C 4.494982 6.773410 6.558167 11.442451 7.717277 32 H 7.039826 8.459072 7.685558 10.041013 7.979463 33 H 5.485209 7.208783 7.030512 11.452446 8.019817 34 H 2.503650 4.249307 3.238412 7.107526 3.831384 35 H 2.116673 4.255869 4.324773 9.777412 5.690271 36 H 3.480403 1.076056 2.205488 6.594701 2.930948 37 H 4.819560 2.726485 2.720139 4.572628 2.154179 38 H 6.850002 5.056390 4.635802 2.664716 3.396908 39 H 6.159558 5.870828 4.619178 2.667142 3.396641 40 H 3.755859 4.023302 2.673798 4.583905 2.142620 41 H 4.855594 7.116033 6.287210 9.838416 6.944581 42 H 7.578585 9.968321 9.584858 13.950857 10.597862 43 H 6.467110 8.670234 8.595819 13.570299 9.808507 44 H 3.050654 4.666868 4.602590 9.546713 5.747191 45 H 2.621852 3.920361 3.444850 7.860508 4.307022 46 H 2.745750 4.790405 4.148554 8.479577 5.022517 47 H 2.700173 4.528968 4.396958 9.376850 5.560228 48 H 3.427233 5.715107 5.378405 10.156600 6.479554 21 22 23 24 25 21 C 0.000000 22 C 1.381194 0.000000 23 C 2.404696 1.398172 0.000000 24 C 2.780672 2.419160 1.396986 0.000000 25 C 2.407824 2.781465 2.405197 1.382456 0.000000 26 C 8.010452 9.054319 9.017911 7.917467 6.705557 27 C 8.711348 9.629393 9.397464 8.181046 7.086236 28 C 10.088229 11.011397 10.762528 9.527827 8.452533 29 C 10.816240 11.836512 11.716783 10.542337 9.389616 30 C 10.267557 11.381445 11.422407 10.346380 9.112513 31 C 8.909756 10.042612 10.138061 9.111303 7.850417 32 H 8.859791 9.422999 9.178439 8.326419 7.691781 33 H 8.965847 10.018734 10.224559 9.407320 8.281584 34 H 5.161869 6.039029 5.864701 4.735514 3.559302 35 H 6.795796 8.059339 8.379484 7.516662 6.144855 36 H 2.916146 4.237657 5.263261 5.278208 4.283546 37 H 1.081002 2.127647 3.379901 3.861484 3.391662 38 H 2.141451 1.080256 2.149756 3.396616 3.861687 39 H 3.860971 3.396955 2.148863 1.080315 2.142152 40 H 3.384470 3.861223 3.385782 2.138434 1.079798 41 H 8.297467 9.103395 8.738238 7.465173 6.468011 42 H 11.891439 12.903202 12.758010 11.564099 10.430512 43 H 10.972643 12.136857 12.263510 11.238022 9.974254 44 H 6.688002 7.863551 8.214850 7.471920 6.225722 45 H 5.276152 6.330547 6.569908 5.821076 4.656955 46 H 6.378100 7.351728 7.219079 6.058842 4.838081 47 H 6.761583 7.902705 8.040253 7.066854 5.765445 48 H 7.788492 8.875655 8.857936 7.737315 6.466804 26 27 28 29 30 26 C 0.000000 27 C 1.390843 0.000000 28 C 2.398655 1.382612 0.000000 29 C 2.816027 2.424465 1.382412 0.000000 30 C 2.437074 2.783414 2.377692 1.387731 0.000000 31 C 1.389658 2.373258 2.711950 2.385199 1.380110 32 H 5.183489 5.182820 5.782350 6.348284 6.342694 33 H 3.340242 4.224865 4.646643 4.370504 3.508225 34 H 3.183017 3.590408 4.972397 5.854282 5.615973 35 H 2.705437 3.936473 4.874056 4.942964 4.030482 36 H 7.235966 8.264005 9.534047 9.935014 9.104292 37 H 8.304181 9.142896 10.501411 11.113263 10.441454 38 H 10.027480 10.649630 12.032231 12.824574 12.320949 39 H 8.147550 8.229576 9.529057 10.638392 10.582126 40 H 5.892461 6.152773 7.500128 8.492509 8.311971 41 H 2.140567 1.078112 2.142557 3.396468 3.861432 42 H 3.895370 3.394929 2.139103 1.079619 2.158967 43 H 3.399962 3.862728 3.372343 2.159775 1.079916 44 H 2.887012 4.182731 5.160535 5.220508 4.249729 45 H 3.444928 4.433607 5.670266 6.125476 5.452999 46 H 3.359190 3.616837 4.722801 5.487923 5.324361 47 H 3.998257 4.617603 5.529446 5.916083 5.449251 48 H 2.664536 3.043431 3.800998 4.218033 3.951751 31 32 33 34 35 31 C 0.000000 32 H 5.784920 0.000000 33 H 2.897890 4.150035 0.000000 34 H 4.418031 5.319477 5.200116 0.000000 35 H 2.795798 7.020206 4.412447 3.510864 0.000000 36 H 7.755271 9.303814 8.052697 5.284458 5.196720 37 H 9.066062 9.275642 9.017881 5.699295 6.814716 38 H 10.967963 10.217497 10.811840 7.063289 8.930249 39 H 9.418701 8.366613 9.793617 5.001675 8.048077 40 H 7.106851 7.202904 7.770150 2.753695 5.593359 41 H 3.357589 5.080154 4.917404 3.149792 4.415067 42 H 3.376613 7.039581 5.143390 6.903033 5.941013 43 H 2.128565 7.028472 3.755591 6.533559 4.520534 44 H 2.960268 5.149506 2.562769 3.526831 2.457739 45 H 4.132077 4.662043 3.720872 2.376758 3.251342 46 H 4.351166 7.430382 6.361102 2.581164 3.053565 47 H 4.501220 8.586114 6.690167 3.872760 2.513859 48 H 3.199965 7.619240 5.749626 3.675962 2.478451 36 37 38 39 40 36 H 0.000000 37 H 2.283539 0.000000 38 H 4.694991 2.453449 0.000000 39 H 6.291104 4.941749 4.287088 0.000000 40 H 4.752816 4.282704 4.941461 2.469767 0.000000 41 H 8.189369 8.841169 10.147759 7.409365 5.483231 42 H 10.990033 12.191766 13.895907 11.621805 9.513987 43 H 9.595157 11.060913 13.042064 11.528019 9.220000 44 H 5.530429 6.675743 8.660017 8.024376 5.823741 45 H 4.820592 5.442184 7.169073 6.360996 4.323226 46 H 5.807043 6.822094 8.376491 6.278653 3.953175 47 H 5.430809 6.960000 8.834565 7.472887 5.096800 48 H 6.718921 8.081145 9.867304 7.989630 5.618381 41 42 43 44 45 41 H 0.000000 42 H 4.275929 0.000000 43 H 4.940800 2.519933 0.000000 44 H 4.640670 6.229935 4.702390 0.000000 45 H 4.474393 7.182396 6.118839 1.768791 0.000000 46 H 3.382031 6.440501 6.187218 4.648653 4.319714 47 H 4.731608 6.820512 6.074858 4.775410 4.899778 48 H 3.324445 5.108104 4.707142 4.427837 4.770883 46 47 48 46 H 0.000000 47 H 1.770494 0.000000 48 H 1.767593 1.767883 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393422 0.0703520 0.0656439 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.7057597967 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.6659372464 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65150.chk" B after Tr= 0.000014 -0.000003 0.000002 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 2352 2180. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3387 1023. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54787844 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 -0.000000441 0.000000580 -0.000000592 2 9 0.000000957 0.000001054 0.000000263 3 9 0.000001000 0.000000769 0.000000470 4 8 0.000000104 -0.000000022 0.000000119 5 7 0.000000793 -0.000000078 0.000000789 6 7 0.000000590 -0.000000445 0.000000831 7 7 0.000001350 -0.000000079 0.000001275 8 7 -0.000000498 -0.000000068 -0.000000265 9 7 -0.000002101 -0.000002313 -0.000000526 10 6 0.000000970 -0.000000618 0.000001255 11 6 0.000001063 -0.000000036 0.000000961 12 6 0.000000518 0.000000160 0.000000393 13 6 0.000000341 0.000000367 0.000000127 14 6 0.000000115 0.000000612 -0.000000337 15 6 -0.000000049 0.000000826 -0.000000567 16 6 -0.000000067 0.000000286 -0.000000242 17 6 -0.000000571 0.000000034 -0.000000638 18 6 -0.000000603 -0.000000227 -0.000000706 19 6 -0.000001802 -0.000001959 -0.000000450 20 6 -0.000001022 -0.000000656 -0.000000573 21 6 -0.000001264 -0.000000868 -0.000000673 22 6 -0.000001614 -0.000001287 -0.000000533 23 6 -0.000001563 -0.000001525 -0.000000523 24 6 -0.000001378 -0.000001230 -0.000000608 25 6 -0.000001158 -0.000000809 -0.000000495 26 6 0.000000717 0.000000596 0.000000229 27 6 0.000000696 0.000000565 0.000000293 28 6 0.000001003 0.000000840 0.000000389 29 6 0.000001310 0.000001165 0.000000468 30 6 0.000001284 0.000001260 0.000000394 31 6 0.000000986 0.000000988 0.000000287 32 1 0.000001004 -0.000000813 0.000001407 33 1 0.000001269 0.000000448 0.000000899 34 1 -0.000000151 -0.000000105 -0.000000082 35 1 0.000000292 0.000000911 -0.000000278 36 1 -0.000000884 -0.000000044 -0.000000730 37 1 -0.000001190 -0.000000794 -0.000000609 38 1 -0.000001698 -0.000001527 -0.000000585 39 1 -0.000001393 -0.000001417 -0.000000425 40 1 -0.000000920 -0.000000670 -0.000000348 41 1 0.000000452 0.000000315 0.000000241 42 1 0.000001541 0.000001386 0.000000557 43 1 0.000001511 0.000001523 0.000000456 44 1 0.000000604 0.000000370 0.000000332 45 1 0.000000207 -0.000000133 0.000000247 46 1 -0.000000259 0.000000583 -0.000000576 47 1 -0.000000227 0.000001034 -0.000000831 48 1 0.000000178 0.000001051 -0.000000491 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002313 RMS 0.000000860 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 0.000000034 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= 9.09D-12 DEPred=-3.10D-12 R=-2.93D+00 Trust test=-2.93D+00 RLast= 2.23D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00173 0.00196 0.00310 0.00371 0.00691 Eigenvalues --- 0.00860 0.01142 0.01376 0.01700 0.01776 Eigenvalues --- 0.01839 0.01878 0.01945 0.02113 0.02127 Eigenvalues --- 0.02183 0.02194 0.02222 0.02231 0.02237 Eigenvalues --- 0.02247 0.02257 0.02267 0.02281 0.02296 Eigenvalues --- 0.02310 0.02319 0.02320 0.02335 0.02404 Eigenvalues --- 0.02503 0.02589 0.02658 0.03770 0.04565 Eigenvalues --- 0.04861 0.05001 0.05392 0.05463 0.05590 Eigenvalues --- 0.05706 0.06019 0.06601 0.06758 0.07133 Eigenvalues --- 0.07617 0.08081 0.08322 0.09526 0.12798 Eigenvalues --- 0.15292 0.15551 0.15887 0.15922 0.15996 Eigenvalues --- 0.16001 0.16001 0.16003 0.16006 0.16021 Eigenvalues --- 0.16031 0.16130 0.16233 0.16700 0.17182 Eigenvalues --- 0.19021 0.19625 0.20968 0.22059 0.22245 Eigenvalues --- 0.22712 0.23006 0.23139 0.23777 0.24111 Eigenvalues --- 0.24488 0.24647 0.24897 0.25001 0.25008 Eigenvalues --- 0.25607 0.25786 0.26023 0.26425 0.27438 Eigenvalues --- 0.29720 0.29863 0.30634 0.30965 0.32535 Eigenvalues --- 0.33769 0.34294 0.34803 0.34988 0.35047 Eigenvalues --- 0.35136 0.35329 0.35526 0.35894 0.35955 Eigenvalues --- 0.35992 0.36022 0.36034 0.36084 0.36179 Eigenvalues --- 0.36504 0.36575 0.36637 0.37341 0.38356 Eigenvalues --- 0.39233 0.41306 0.41933 0.42929 0.43212 Eigenvalues --- 0.43499 0.44250 0.46140 0.46472 0.47200 Eigenvalues --- 0.47266 0.47540 0.48007 0.48353 0.48635 Eigenvalues --- 0.48856 0.50051 0.51082 0.52332 0.52822 Eigenvalues --- 0.53079 0.53695 0.54955 0.56202 0.60955 Eigenvalues --- 0.64658 0.68365 1.29424 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 249 248 247 246 245 244 243 242 241 240 RFO step: Lambda=-1.23908852D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72891030D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001347 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27545 0.00000 0.00000 0.00000 0.00000 3.27545 R2 3.23734 0.00000 0.00000 0.00000 0.00000 3.23734 R3 2.56532 0.00000 0.00000 0.00000 0.00000 2.56532 R4 2.53478 -0.00000 0.00000 -0.00000 -0.00000 2.53478 R5 2.65006 -0.00000 0.00000 0.00000 0.00000 2.65006 R6 1.83392 -0.00000 0.00000 -0.00000 -0.00000 1.83392 R7 2.54775 -0.00000 0.00000 0.00000 0.00000 2.54775 R8 2.54093 -0.00000 0.00000 -0.00000 -0.00000 2.54093 R9 2.72097 -0.00000 0.00000 -0.00000 -0.00000 2.72097 R10 2.49165 -0.00000 0.00000 -0.00000 -0.00000 2.49165 R11 2.56303 0.00000 0.00000 0.00000 0.00000 2.56303 R12 2.48691 0.00000 0.00000 0.00000 0.00000 2.48691 R13 2.45779 -0.00000 0.00000 -0.00000 -0.00000 2.45779 R14 2.60049 -0.00000 0.00000 -0.00000 -0.00000 2.60049 R15 2.18994 0.00000 0.00000 0.00000 0.00000 2.18994 R16 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R17 2.03596 0.00000 0.00000 0.00000 0.00000 2.03596 R18 2.92436 -0.00000 0.00000 -0.00000 -0.00000 2.92436 R19 2.05397 0.00000 0.00000 -0.00000 -0.00000 2.05397 R20 2.05527 -0.00000 0.00000 -0.00000 -0.00000 2.05527 R21 2.95011 -0.00000 0.00000 0.00000 0.00000 2.95011 R22 2.86655 -0.00000 0.00000 -0.00000 -0.00000 2.86655 R23 2.88940 0.00000 0.00000 -0.00000 -0.00000 2.88940 R24 2.83308 0.00000 0.00000 0.00000 0.00000 2.83308 R25 2.06002 0.00000 0.00000 0.00000 0.00000 2.06002 R26 2.05621 -0.00000 0.00000 -0.00000 -0.00000 2.05621 R27 2.05719 0.00000 0.00000 -0.00000 -0.00000 2.05719 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58350 -0.00000 0.00000 -0.00000 -0.00000 2.58350 R30 2.03345 0.00000 0.00000 0.00000 0.00000 2.03345 R31 2.77062 -0.00000 0.00000 -0.00000 -0.00000 2.77062 R32 2.69817 0.00000 0.00000 0.00000 0.00000 2.69818 R33 2.64210 -0.00000 0.00000 -0.00000 -0.00000 2.64210 R34 2.64100 -0.00000 0.00000 -0.00000 -0.00000 2.64100 R35 2.61008 0.00000 0.00000 0.00000 0.00000 2.61008 R36 2.04280 -0.00000 0.00000 -0.00000 -0.00000 2.04280 R37 2.64216 0.00000 0.00000 0.00000 0.00000 2.64216 R38 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R39 2.63992 0.00000 0.00000 0.00000 0.00000 2.63992 R40 2.61246 -0.00000 0.00000 -0.00000 -0.00000 2.61246 R41 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R42 2.04052 -0.00000 0.00000 -0.00000 -0.00000 2.04052 R43 2.62831 -0.00000 0.00000 -0.00000 -0.00000 2.62831 R44 2.62607 0.00000 0.00000 0.00000 0.00000 2.62607 R45 2.61276 -0.00000 0.00000 0.00000 0.00000 2.61276 R46 2.03734 -0.00000 0.00000 -0.00000 -0.00000 2.03734 R47 2.61238 -0.00000 0.00000 -0.00000 -0.00000 2.61238 R48 2.62243 0.00000 0.00000 0.00000 0.00000 2.62243 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60803 0.00000 0.00000 -0.00000 -0.00000 2.60803 R51 2.04074 0.00000 0.00000 0.00000 0.00000 2.04075 A1 1.56128 -0.00000 0.00000 -0.00000 -0.00000 1.56128 A2 1.86094 -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 0.000013 0.000004 NO Predicted change in Energy=-2.620933D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901149 8.086288 6.690736 2 9 0 -1.728371 11.014380 3.034126 3 9 0 2.309234 9.219942 -0.088455 4 8 0 1.183025 8.321563 4.465792 5 7 0 1.082103 11.276537 4.991511 6 7 0 2.353299 11.065670 5.388073 7 7 0 2.189114 12.999838 4.228905 8 7 0 -0.473190 7.322540 6.508631 9 7 0 3.562757 4.012988 12.045123 10 6 0 2.973047 12.125790 4.907898 11 6 0 1.006467 12.426897 4.299476 12 6 0 0.044186 10.308592 5.234526 13 6 0 0.064049 9.132853 4.228538 14 6 0 -1.251567 8.307419 4.386445 15 6 0 -1.243534 7.077580 3.477989 16 6 0 -1.419508 7.883124 5.814512 17 6 0 -2.169788 7.365901 8.062215 18 6 0 -0.873568 7.026032 7.791396 19 6 0 2.812860 4.525969 11.325764 20 6 0 0.072006 6.389152 8.713281 21 6 0 -0.186732 6.321746 10.085614 22 6 0 0.705721 5.710479 10.944437 23 6 0 1.886739 5.156821 10.440906 24 6 0 2.159061 5.225012 9.072417 25 6 0 1.257282 5.835939 8.221096 26 6 0 0.181200 9.636756 2.802573 27 6 0 1.215630 9.197573 1.983112 28 6 0 1.303582 9.659257 0.682832 29 6 0 0.394439 10.553033 0.148336 30 6 0 -0.638786 11.002660 0.958322 31 6 0 -0.723227 10.538854 2.255418 32 1 0 4.028621 12.277118 5.059663 33 1 0 0.081384 12.794391 3.887257 34 1 0 1.035049 7.887703 5.321173 35 1 0 -2.084295 8.956774 4.115795 36 1 0 -2.728245 7.215779 8.969676 37 1 0 -1.085726 6.764836 10.490641 38 1 0 0.501045 5.664410 12.004125 39 1 0 3.072605 4.797680 8.685243 40 1 0 1.460729 5.884202 7.161736 41 1 0 1.945489 8.504568 2.369604 42 1 0 0.500680 10.889581 -0.871971 43 1 0 -1.373831 11.707985 0.599930 44 1 0 -0.910521 10.826677 5.195701 45 1 0 0.187954 9.910938 6.236565 46 1 0 -0.383980 6.452761 3.711923 47 1 0 -2.151514 6.493596 3.618079 48 1 0 -1.181184 7.376827 2.433271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829071 0.000000 3 F 8.625004 5.410432 0.000000 4 O 4.656845 4.216297 4.776672 0.000000 5 N 5.378786 3.434944 5.616181 3.003071 0.000000 6 N 6.179229 4.712083 5.779361 3.122541 1.348209 7 N 7.490952 4.551508 5.739481 4.791094 2.185591 8 N 2.551755 5.222772 7.406994 2.813234 4.511616 9 N 9.329700 12.578299 13.263009 9.037323 10.424310 10 C 7.348624 5.181659 5.817917 4.227503 2.074583 11 C 6.310980 3.328010 5.588891 4.112493 1.344604 12 C 3.966633 2.912362 5.886402 2.415820 1.439876 13 C 3.993760 2.859988 4.866710 1.402351 2.492777 14 C 2.842495 3.063290 5.791091 2.435926 3.824628 15 C 3.753255 3.991300 5.470959 2.900247 5.032948 16 C 1.733293 4.198893 7.108841 2.963857 4.295420 17 C 1.713126 6.227995 9.483276 5.008882 5.941135 18 C 2.539030 6.266516 8.776988 4.119177 5.452595 19 C 8.173693 11.466190 12.351980 8.007628 9.417454 20 C 3.976255 7.542340 9.512577 4.796847 6.225624 21 C 4.691147 8.609353 10.869272 6.120286 7.218710 22 C 6.062009 9.830015 11.688127 7.001316 8.158431 23 C 6.750512 10.111399 11.294020 6.797999 8.233727 24 C 6.282119 9.224417 9.995178 5.635802 7.377979 25 C 4.969770 7.914229 9.033643 4.504014 6.329376 26 C 5.198331 2.365994 3.613904 2.345141 2.879576 27 C 6.351736 3.615600 2.342618 2.632899 3.659288 28 C 7.499927 4.069113 1.341349 4.014318 4.607533 29 C 7.729731 3.612056 2.345132 4.923592 4.944966 30 C 6.817924 2.344418 3.600646 4.775942 4.393527 31 C 5.516382 1.357507 4.053282 3.665506 3.359999 32 H 8.261064 6.232196 6.229425 4.908820 3.112520 33 H 6.238688 2.677962 5.791916 4.642683 2.127133 34 H 4.172384 4.758486 5.715110 0.970468 3.405156 35 H 2.838190 2.351687 6.086712 3.346844 4.021722 36 H 2.445659 7.117575 10.556638 6.066776 6.843559 37 H 4.413759 8.606464 11.378513 6.623400 7.436084 38 H 6.758144 10.679576 12.733493 8.021971 9.000575 39 H 7.104839 9.676356 9.854791 5.813091 7.718895 40 H 4.908869 7.316164 8.025733 3.644991 5.824990 41 H 6.506692 4.498666 2.585754 2.238046 3.911987 42 H 8.753595 4.499093 2.583111 5.962552 5.904931 43 H 7.248952 2.555797 4.497688 5.740231 5.050123 44 H 3.702359 2.318731 6.393021 3.345339 2.052953 45 H 3.616376 3.891722 6.706951 2.579131 2.052930 46 H 4.228224 4.803662 5.417893 2.552693 5.201496 47 H 3.541164 4.577941 6.408559 3.896053 5.934569 48 H 4.646249 3.727229 4.683928 3.257783 5.184090 6 7 8 9 10 6 N 0.000000 7 N 2.260892 0.000000 8 N 4.822418 6.672085 0.000000 9 N 9.773404 11.989313 7.608860 0.000000 10 C 1.318526 1.356297 6.124550 10.821520 0.000000 11 C 2.202711 1.316015 5.755363 11.718512 2.080451 12 C 2.434902 3.585358 3.287480 9.919637 3.462243 13 C 3.212626 4.412422 2.960521 9.977624 4.228649 14 C 4.648254 5.820816 2.465670 10.013751 5.718325 15 C 5.700042 6.886224 3.136594 10.290187 6.731168 16 C 4.954242 6.458874 1.300604 8.866873 6.173872 17 C 6.426324 8.089223 2.300858 7.743878 7.684726 18 C 5.701518 7.599850 1.376120 6.844970 7.008462 19 C 8.845059 11.070724 6.467125 1.158867 9.948465 20 C 6.175041 8.263954 2.455389 5.378910 7.470341 21 C 7.143071 9.194705 3.725380 4.819616 8.395230 22 C 7.890866 10.021656 4.864664 3.500805 9.095977 23 C 7.788664 10.009660 5.071725 2.586678 8.964417 24 C 6.908357 9.160154 4.231001 3.503762 8.101020 25 C 6.047921 8.253928 2.852552 4.823023 7.313231 26 C 3.666691 4.168509 4.417996 11.335186 4.292097 27 C 4.046954 4.522000 5.181523 11.559974 4.496371 28 C 5.021871 4.951594 6.523580 12.887432 5.169341 29 C 5.617363 5.085151 7.186252 13.940731 5.637040 30 C 5.345955 4.762609 6.661579 13.763199 5.468630 31 C 4.422225 4.293346 5.338259 12.521778 4.818346 32 H 2.093362 2.143891 6.849354 10.830953 1.077111 33 H 3.225294 2.145101 6.092643 12.481337 3.138543 34 H 3.441182 5.353395 2.001062 8.161754 4.678463 35 H 5.075271 5.883977 3.315425 10.918079 6.020532 36 H 7.312430 8.950456 3.339673 7.700191 8.550496 37 H 7.507347 9.423861 4.067264 5.621163 8.739593 38 H 8.739371 10.821835 5.822284 3.478930 9.910432 39 H 7.118738 9.376294 4.866747 3.484937 8.244965 40 H 5.548890 7.730739 2.497080 5.636261 6.806197 41 H 3.979536 4.870709 4.937483 10.789139 4.540051 42 H 6.530800 5.772601 8.255028 14.950424 6.406848 43 H 6.101670 5.247182 7.413233 14.648389 6.134207 44 H 3.278208 3.907052 3.767495 10.646650 4.105195 45 H 2.596549 4.192451 2.685318 8.939489 3.798378 46 H 5.619707 7.053531 2.930196 9.537896 6.699496 47 H 6.658083 7.845084 3.443720 10.479569 7.723106 48 H 5.901778 6.797165 4.136757 11.234238 6.777467 11 12 13 14 15 11 C 0.000000 12 C 2.507492 0.000000 13 C 3.426938 1.547503 0.000000 14 C 4.698551 2.530397 1.561129 0.000000 15 C 5.861103 3.896547 2.548969 1.529006 0.000000 16 C 5.369037 2.891656 2.505609 1.499202 2.477742 17 C 7.061195 4.642945 4.775901 3.903956 4.685745 18 C 6.700550 4.260875 4.244029 3.657667 4.329551 19 C 10.726436 8.843499 8.896626 8.886680 9.195250 20 C 7.537191 5.240660 5.257459 4.914581 5.441770 21 C 8.495645 6.283417 6.501581 6.128402 6.734154 22 C 9.452842 7.360935 7.564899 7.319996 7.836862 23 C 9.557512 7.552624 7.597667 7.512106 7.872111 24 C 8.716454 6.711548 6.566845 6.564446 6.804945 25 C 7.673508 5.513240 5.313564 5.206446 5.503890 26 C 3.272105 2.526763 1.516911 2.515673 3.005900 27 C 3.979677 3.630198 2.524335 3.557449 3.574425 28 C 4.563794 4.767141 3.792832 4.698191 4.578838 29 C 4.595422 5.104092 4.332911 5.070867 5.084124 30 C 3.987307 4.385670 3.832032 4.403618 4.703264 31 C 3.276388 3.084968 2.547517 3.130451 3.707535 32 H 3.119893 4.447628 5.127865 6.640190 7.571823 33 H 1.077384 2.827669 3.677449 4.707320 5.882587 34 H 4.652845 2.617254 1.920180 2.505692 3.040652 35 H 4.650624 2.758514 2.158494 1.090113 2.155236 36 H 7.931872 5.585984 5.826704 4.937435 5.690527 37 H 8.646775 6.439072 6.792894 6.298275 7.021395 38 H 10.263932 8.222203 8.525305 8.251436 8.816779 39 H 9.039293 7.172790 6.907051 7.035368 7.137401 40 H 7.155819 5.029509 4.594355 4.575016 4.723047 41 H 4.471110 3.882941 2.718491 3.785193 3.665335 42 H 5.418765 6.151035 5.412202 6.114643 6.041174 43 H 4.457498 5.044655 4.676066 5.090824 5.453517 44 H 2.653067 1.086915 2.180419 2.667933 4.137289 45 H 3.279074 1.087603 2.157068 2.840148 4.205570 46 H 6.161887 4.167622 2.765957 2.155793 1.088097 47 H 6.755827 4.689157 3.499580 2.165697 1.088619 48 H 5.811346 4.236013 2.803073 2.164681 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.425409 0.000000 18 C 2.222775 1.367128 0.000000 19 C 7.717340 6.598693 5.686108 0.000000 20 C 3.586004 2.530526 1.466151 4.220048 0.000000 21 C 4.711683 3.019423 2.496237 3.709493 1.398137 22 C 5.962644 4.395017 3.763842 2.447143 2.416661 23 C 6.306149 5.195538 4.258303 1.427813 2.792236 24 C 5.521382 4.933847 3.752536 2.448201 2.416609 25 C 4.140992 3.756439 2.478202 3.711443 1.397559 26 C 3.835266 6.192557 5.728593 10.280592 6.745022 27 C 4.832324 7.195247 6.543432 10.566938 7.381753 28 C 6.074867 8.472254 7.887049 11.912203 8.757767 29 C 6.521071 8.908567 8.512576 12.927071 9.528912 30 C 5.824398 8.126210 7.909462 12.702175 9.051468 31 C 4.494981 6.773409 6.558168 11.442460 7.717280 32 H 7.039822 8.459057 7.685554 10.041037 7.979466 33 H 5.485210 7.208783 7.030519 11.452474 8.019830 34 H 2.503648 4.249302 3.238410 7.107530 3.831384 35 H 2.116673 4.255869 4.324773 9.777413 5.690272 36 H 3.480403 1.076056 2.205488 6.594701 2.930948 37 H 4.819560 2.726485 2.720139 4.572629 2.154179 38 H 6.850002 5.056389 4.635802 2.664717 3.396908 39 H 6.159557 5.870827 4.619178 2.667142 3.396641 40 H 3.755857 4.023301 2.673797 4.583905 2.142620 41 H 4.855593 7.116031 6.287208 9.838414 6.944578 42 H 7.578585 9.968320 9.584857 13.950859 10.597862 43 H 6.467110 8.670233 8.595820 13.570307 9.808511 44 H 3.050655 4.666865 4.602597 9.546736 5.747204 45 H 2.621849 3.920352 3.444853 7.860533 4.307034 46 H 2.745749 4.790405 4.148547 8.479558 5.022505 47 H 2.700174 4.528973 4.396954 9.376832 5.560218 48 H 3.427233 5.715109 5.378401 10.156585 6.479546 21 22 23 24 25 21 C 0.000000 22 C 1.381194 0.000000 23 C 2.404696 1.398172 0.000000 24 C 2.780672 2.419160 1.396987 0.000000 25 C 2.407824 2.781466 2.405197 1.382456 0.000000 26 C 8.010453 9.054321 9.017916 7.917472 6.705561 27 C 8.711346 9.629392 9.397465 8.181048 7.086237 28 C 10.088228 11.011396 10.762528 9.527828 8.452533 29 C 10.816240 11.836513 11.716785 10.542339 9.389618 30 C 10.267559 11.381449 11.422412 10.346386 9.112517 31 C 8.909759 10.042617 10.138067 9.111310 7.850423 32 H 8.859789 9.423004 9.178457 8.326443 7.691798 33 H 8.965860 10.018752 10.224583 9.407344 8.281603 34 H 5.161867 6.039028 5.864704 4.735520 3.559308 35 H 6.795797 8.059341 8.379485 7.516662 6.144855 36 H 2.916145 4.237656 5.263260 5.278207 4.283545 37 H 1.081002 2.127647 3.379901 3.861484 3.391662 38 H 2.141451 1.080256 2.149756 3.396617 3.861688 39 H 3.860971 3.396955 2.148863 1.080315 2.142152 40 H 3.384470 3.861223 3.385782 2.138434 1.079798 41 H 8.297463 9.103391 8.738237 7.465173 6.468011 42 H 11.891439 12.903203 12.758012 11.564100 10.430513 43 H 10.972647 12.136863 12.263517 11.238028 9.974258 44 H 6.688014 7.863567 8.214871 7.471941 6.225741 45 H 5.276160 6.330561 6.569930 5.821101 4.656977 46 H 6.378089 7.351714 7.219061 6.058822 4.838063 47 H 6.761576 7.902695 8.040237 7.066835 5.765428 48 H 7.788485 8.875646 8.857923 7.737299 6.466790 26 27 28 29 30 26 C 0.000000 27 C 1.390842 0.000000 28 C 2.398655 1.382612 0.000000 29 C 2.816027 2.424465 1.382412 0.000000 30 C 2.437074 2.783414 2.377692 1.387731 0.000000 31 C 1.389658 2.373258 2.711950 2.385199 1.380110 32 H 5.183495 5.182826 5.782359 6.348297 6.342706 33 H 3.340234 4.224853 4.646630 4.370494 3.508219 34 H 3.183016 3.590407 4.972396 5.854282 5.615973 35 H 2.705438 3.936473 4.874056 4.942964 4.030482 36 H 7.235964 8.264003 9.534045 9.935013 9.104291 37 H 8.304180 9.142893 10.501408 11.113262 10.441456 38 H 10.027482 10.649628 12.032230 12.824576 12.320953 39 H 8.147557 8.229579 9.529059 10.638395 10.582132 40 H 5.892466 6.152776 7.500129 8.492511 8.311975 41 H 2.140567 1.078112 2.142557 3.396468 3.861432 42 H 3.895370 3.394929 2.139103 1.079619 2.158967 43 H 3.399962 3.862728 3.372343 2.159775 1.079916 44 H 2.887011 4.182729 5.160533 5.220507 4.249728 45 H 3.444928 4.433608 5.670267 6.125476 5.453000 46 H 3.359192 3.616840 4.722804 5.487925 5.324361 47 H 3.998257 4.617604 5.529446 5.916082 5.449249 48 H 2.664535 3.043431 3.800998 4.218033 3.951751 31 32 33 34 35 31 C 0.000000 32 H 5.784929 0.000000 33 H 2.897886 4.150035 0.000000 34 H 4.418031 5.319477 5.200114 0.000000 35 H 2.795798 7.020208 4.412448 3.510862 0.000000 36 H 7.755269 9.303795 8.052696 5.284453 5.196720 37 H 9.066063 9.275630 9.017890 5.699290 6.814719 38 H 10.967969 10.217498 10.811859 7.063288 8.930252 39 H 9.418709 8.366648 9.793644 5.001684 8.048076 40 H 7.106856 7.202928 7.770169 2.753705 5.593357 41 H 3.357589 5.080156 4.917392 3.149792 4.415068 42 H 3.376613 7.039595 5.143380 6.903032 5.941013 43 H 2.128565 7.028486 3.755589 6.533559 4.520534 44 H 2.960267 5.149506 2.562771 3.526834 2.457739 45 H 4.132077 4.662042 3.720874 2.376761 3.251340 46 H 4.351167 7.430383 6.361099 2.581160 3.053565 47 H 4.501218 8.586114 6.690165 3.872757 2.513858 48 H 3.199964 7.619242 5.749622 3.675957 2.478453 36 37 38 39 40 36 H 0.000000 37 H 2.283539 0.000000 38 H 4.694991 2.453449 0.000000 39 H 6.291103 4.941749 4.287088 0.000000 40 H 4.752815 4.282704 4.941461 2.469767 0.000000 41 H 8.189367 8.841163 10.147755 7.409366 5.483233 42 H 10.990032 12.191765 13.895908 11.621807 9.513988 43 H 9.595155 11.060916 13.042071 11.528026 9.220004 44 H 5.530425 6.675750 8.660032 8.024400 5.823760 45 H 4.820580 5.442185 7.169084 6.361026 4.323252 46 H 5.807043 6.822086 8.376478 6.278630 3.953153 47 H 5.430816 6.959998 8.834556 7.472864 5.096779 48 H 6.718924 8.081142 9.867296 7.989611 5.618364 41 42 43 44 45 41 H 0.000000 42 H 4.275929 0.000000 43 H 4.940800 2.519933 0.000000 44 H 4.640669 6.229934 4.702389 0.000000 45 H 4.474394 7.182397 6.118840 1.768791 0.000000 46 H 3.382035 6.440503 6.187219 4.648654 4.319713 47 H 4.731610 6.820510 6.074855 4.775410 4.899776 48 H 3.324445 5.108104 4.707141 4.427837 4.770881 46 47 48 46 H 0.000000 47 H 1.770494 0.000000 48 H 1.767592 1.767883 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393424 0.0703518 0.0656439 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.7055659982 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.6657434472 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65150.chk" B after Tr= -0.000016 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= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2581 504. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 1273 734. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54787844 A.U. after 3 cycles NFock= 3 Conv=0.52D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000186 0.000000477 -0.000000590 2 9 0.000000990 0.000001072 0.000000246 3 9 0.000000996 0.000000765 0.000000459 4 8 0.000000087 0.000000055 0.000000048 5 7 0.000000766 -0.000000154 0.000000691 6 7 0.000000673 -0.000000483 0.000000913 7 7 0.000001265 -0.000000258 0.000001295 8 7 -0.000000429 -0.000000028 -0.000000455 9 7 -0.000002145 -0.000002244 -0.000000559 10 6 0.000000946 -0.000000478 0.000001170 11 6 0.000001212 0.000000268 0.000001021 12 6 0.000000430 0.000000111 0.000000323 13 6 0.000000349 0.000000281 0.000000077 14 6 0.000000113 0.000000667 -0.000000250 15 6 -0.000000052 0.000000834 -0.000000558 16 6 -0.000000338 0.000000389 -0.000000539 17 6 -0.000000744 0.000000004 -0.000000643 18 6 -0.000000805 -0.000000211 -0.000000384 19 6 -0.000001746 -0.000002023 -0.000000416 20 6 -0.000001027 -0.000000673 -0.000000480 21 6 -0.000001245 -0.000000941 -0.000000536 22 6 -0.000001573 -0.000001304 -0.000000573 23 6 -0.000001641 -0.000001465 -0.000000573 24 6 -0.000001324 -0.000001286 -0.000000482 25 6 -0.000001066 -0.000000845 -0.000000463 26 6 0.000000639 0.000000671 0.000000249 27 6 0.000000704 0.000000565 0.000000252 28 6 0.000001022 0.000000826 0.000000397 29 6 0.000001300 0.000001191 0.000000473 30 6 0.000001309 0.000001259 0.000000395 31 6 0.000000966 0.000000988 0.000000300 32 1 0.000000969 -0.000000832 0.000001391 33 1 0.000001286 0.000000392 0.000000948 34 1 -0.000000119 -0.000000176 0.000000006 35 1 0.000000311 0.000000907 -0.000000270 36 1 -0.000000827 -0.000000018 -0.000000788 37 1 -0.000001184 -0.000000787 -0.000000609 38 1 -0.000001684 -0.000001516 -0.000000611 39 1 -0.000001383 -0.000001404 -0.000000426 40 1 -0.000000892 -0.000000656 -0.000000471 41 1 0.000000465 0.000000278 0.000000236 42 1 0.000001538 0.000001386 0.000000563 43 1 0.000001529 0.000001516 0.000000463 44 1 0.000000607 0.000000358 0.000000331 45 1 0.000000244 -0.000000138 0.000000325 46 1 -0.000000243 0.000000569 -0.000000571 47 1 -0.000000229 0.000001020 -0.000000832 48 1 0.000000163 0.000001072 -0.000000492 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002244 RMS 0.000000860 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 0.000000032 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= 3.55D-11 DEPred=-2.62D-12 R=-1.35D+01 Trust test=-1.35D+01 RLast= 3.68D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00173 0.00196 0.00310 0.00371 0.00691 Eigenvalues --- 0.00860 0.01142 0.01376 0.01700 0.01776 Eigenvalues --- 0.01839 0.01878 0.01945 0.02113 0.02127 Eigenvalues --- 0.02183 0.02194 0.02222 0.02231 0.02237 Eigenvalues --- 0.02247 0.02257 0.02267 0.02281 0.02296 Eigenvalues --- 0.02310 0.02319 0.02320 0.02335 0.02404 Eigenvalues --- 0.02503 0.02589 0.02658 0.03770 0.04565 Eigenvalues --- 0.04861 0.05001 0.05392 0.05463 0.05590 Eigenvalues --- 0.05706 0.06019 0.06601 0.06758 0.07133 Eigenvalues --- 0.07617 0.08081 0.08322 0.09526 0.12798 Eigenvalues --- 0.15292 0.15551 0.15887 0.15922 0.15996 Eigenvalues --- 0.16001 0.16001 0.16003 0.16006 0.16021 Eigenvalues --- 0.16031 0.16130 0.16233 0.16700 0.17182 Eigenvalues --- 0.19021 0.19625 0.20968 0.22059 0.22245 Eigenvalues --- 0.22712 0.23006 0.23139 0.23777 0.24111 Eigenvalues --- 0.24488 0.24647 0.24897 0.25001 0.25008 Eigenvalues --- 0.25607 0.25786 0.26023 0.26425 0.27438 Eigenvalues --- 0.29720 0.29863 0.30634 0.30965 0.32535 Eigenvalues --- 0.33769 0.34294 0.34803 0.34988 0.35047 Eigenvalues --- 0.35136 0.35329 0.35526 0.35894 0.35955 Eigenvalues --- 0.35992 0.36022 0.36034 0.36084 0.36179 Eigenvalues --- 0.36504 0.36575 0.36637 0.37341 0.38356 Eigenvalues --- 0.39233 0.41306 0.41933 0.42929 0.43212 Eigenvalues --- 0.43499 0.44250 0.46140 0.46472 0.47200 Eigenvalues --- 0.47266 0.47540 0.48007 0.48353 0.48635 Eigenvalues --- 0.48856 0.50051 0.51082 0.52332 0.52822 Eigenvalues --- 0.53079 0.53695 0.54955 0.56202 0.60955 Eigenvalues --- 0.64658 0.68365 1.29424 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 250 249 248 247 246 245 244 243 242 241 RFO step: Lambda=-1.76846262D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72891031D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002451 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27545 -0.00000 0.00000 -0.00000 -0.00000 3.27545 R2 3.23734 -0.00000 0.00000 -0.00000 -0.00000 3.23734 R3 2.56532 -0.00000 0.00000 0.00000 0.00000 2.56532 R4 2.53478 -0.00000 0.00000 -0.00000 -0.00000 2.53478 R5 2.65006 0.00000 0.00000 -0.00000 -0.00000 2.65006 R6 1.83392 0.00000 0.00000 0.00000 0.00000 1.83392 R7 2.54775 0.00000 0.00000 -0.00000 -0.00000 2.54774 R8 2.54093 0.00000 0.00000 0.00000 0.00000 2.54093 R9 2.72097 0.00000 0.00000 0.00000 0.00000 2.72097 R10 2.49165 0.00000 0.00000 0.00000 0.00000 2.49165 R11 2.56303 -0.00000 0.00000 -0.00000 -0.00000 2.56303 R12 2.48691 -0.00000 0.00000 -0.00000 -0.00000 2.48691 R13 2.45779 0.00000 0.00000 0.00000 0.00000 2.45779 R14 2.60049 0.00000 0.00000 0.00000 0.00000 2.60049 R15 2.18994 -0.00000 0.00000 -0.00000 -0.00000 2.18994 R16 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R17 2.03596 -0.00000 0.00000 -0.00000 -0.00000 2.03596 R18 2.92436 0.00000 0.00000 0.00000 0.00000 2.92436 R19 2.05397 -0.00000 0.00000 0.00000 0.00000 2.05397 R20 2.05527 0.00000 0.00000 0.00000 0.00000 2.05527 R21 2.95011 0.00000 0.00000 -0.00000 -0.00000 2.95011 R22 2.86655 0.00000 0.00000 0.00000 0.00000 2.86655 R23 2.88940 -0.00000 0.00000 0.00000 0.00000 2.88940 R24 2.83308 -0.00000 0.00000 0.00000 0.00000 2.83308 R25 2.06002 0.00000 0.00000 0.00000 0.00000 2.06002 R26 2.05621 0.00000 0.00000 0.00000 0.00000 2.05621 R27 2.05719 0.00000 0.00000 0.00000 0.00000 2.05719 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58350 -0.00000 0.00000 0.00000 0.00000 2.58350 R30 2.03345 -0.00000 0.00000 -0.00000 -0.00000 2.03345 R31 2.77062 0.00000 0.00000 0.00000 0.00000 2.77062 R32 2.69818 0.00000 0.00000 0.00000 0.00000 2.69818 R33 2.64210 0.00000 0.00000 0.00000 0.00000 2.64210 R34 2.64100 0.00000 0.00000 0.00000 0.00000 2.64100 R35 2.61008 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A3 1.91584 -0.00000 0.00000 -0.00000 -0.00000 1.91584 A4 2.12337 0.00000 0.00000 0.00000 0.00000 2.12337 A5 2.24138 -0.00000 0.00000 -0.00000 -0.00000 2.24138 A6 1.78269 -0.00000 0.00000 -0.00000 -0.00000 1.78269 A7 1.78443 0.00000 0.00000 -0.00000 -0.00000 1.78443 A8 1.95915 0.00000 0.00000 0.00000 0.00000 1.95915 A9 2.01394 0.00000 0.00000 0.00000 0.00000 2.01394 A10 2.12032 -0.00000 0.00000 0.00000 0.00000 2.12032 A11 2.14890 -0.00000 0.00000 -0.00000 -0.00000 2.14890 A12 1.92785 0.00000 0.00000 0.00000 0.00000 1.92785 A13 2.13772 -0.00000 0.00000 -0.00000 -0.00000 2.13772 A14 2.21756 0.00000 0.00000 0.00000 0.00000 2.21756 A15 1.97336 0.00000 0.00000 0.00000 0.00000 1.97336 A16 1.88252 -0.00000 0.00000 -0.00000 -0.00000 1.88252 A17 1.88178 -0.00000 0.00000 0.00000 0.00000 1.88178 A18 1.92858 0.00000 0.00000 -0.00000 -0.00000 1.92858 A19 1.89594 -0.00000 0.00000 0.00000 0.00000 1.89594 A20 1.90001 0.00000 0.00000 -0.00000 -0.00000 1.90001 A21 1.91750 -0.00000 0.00000 0.00000 0.00000 1.91750 A22 1.92777 -0.00000 0.00000 0.00000 0.00000 1.92777 A23 1.86460 -0.00000 0.00000 0.00000 0.00000 1.86460 A24 1.90196 0.00000 0.00000 0.00000 0.00000 1.90197 A25 1.93874 0.00000 0.00000 -0.00000 -0.00000 1.93874 A26 1.91326 0.00000 0.00000 -0.00000 -0.00000 1.91326 A27 1.93988 -0.00000 0.00000 -0.00000 -0.00000 1.93988 A28 1.91813 0.00000 0.00000 0.00000 0.00000 1.91813 A29 1.87935 0.00000 0.00000 -0.00000 -0.00000 1.87935 A30 1.91655 0.00000 0.00000 -0.00000 -0.00000 1.91655 A31 1.91307 0.00000 0.00000 -0.00000 -0.00000 1.91307 A32 1.89601 -0.00000 0.00000 -0.00000 -0.00000 1.89601 A33 1.91589 -0.00000 0.00000 -0.00000 -0.00000 1.91589 A34 1.92905 0.00000 0.00000 0.00000 0.00000 1.92905 A35 1.92775 -0.00000 0.00000 -0.00000 -0.00000 1.92775 A36 1.89987 -0.00000 0.00000 0.00000 0.00000 1.89987 A37 1.89542 0.00000 0.00000 0.00000 0.00000 1.89543 A38 1.89522 0.00000 0.00000 -0.00000 -0.00000 1.89522 A39 1.98525 -0.00000 0.00000 -0.00000 -0.00000 1.98525 A40 2.14614 -0.00000 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0.00561 0.00000 0.00000 -0.00000 -0.00000 0.00561 D86 3.13846 -0.00000 0.00000 -0.00000 -0.00000 3.13846 D87 -3.11845 0.00000 0.00000 -0.00000 -0.00000 -3.11845 D88 0.01439 0.00000 0.00000 -0.00000 -0.00000 0.01439 D89 3.13984 -0.00000 0.00000 -0.00000 -0.00000 3.13984 D90 0.00067 -0.00000 0.00000 -0.00000 -0.00000 0.00067 D91 0.00693 -0.00000 0.00000 -0.00000 -0.00000 0.00693 D92 -3.13223 0.00000 0.00000 -0.00000 -0.00000 -3.13223 D93 3.14032 0.00000 0.00000 0.00000 0.00000 3.14032 D94 0.00122 0.00000 0.00000 0.00000 0.00000 0.00122 D95 -0.00370 0.00000 0.00000 0.00000 0.00000 -0.00370 D96 3.14038 -0.00000 0.00000 -0.00000 -0.00000 3.14038 D97 0.00048 0.00000 0.00000 -0.00000 -0.00000 0.00048 D98 -3.13370 -0.00000 0.00000 -0.00000 -0.00000 -3.13370 D99 3.13957 0.00000 0.00000 0.00000 0.00000 3.13957 D100 0.00539 -0.00000 0.00000 0.00000 0.00000 0.00539 D101 3.13400 0.00000 0.00000 0.00000 0.00000 3.13400 D102 -0.01415 0.00000 0.00000 0.00000 0.00000 -0.01415 D103 -0.00351 -0.00000 0.00000 0.00000 0.00000 -0.00351 D104 3.13152 0.00000 0.00000 0.00000 0.00000 3.13152 D105 0.03078 0.00000 0.00000 -0.00000 -0.00000 0.03077 D106 -3.13430 -0.00000 0.00000 -0.00000 -0.00000 -3.13430 D107 -3.11498 0.00000 0.00000 -0.00000 -0.00000 -3.11499 D108 0.00313 -0.00000 0.00000 -0.00000 -0.00000 0.00313 D109 -3.14026 0.00000 0.00000 0.00000 0.00000 -3.14026 D110 -0.00066 0.00000 0.00000 -0.00000 -0.00000 -0.00066 D111 0.00795 -0.00000 0.00000 -0.00000 -0.00000 0.00795 D112 -3.13564 -0.00000 0.00000 -0.00000 -0.00000 -3.13564 D113 -3.13826 -0.00000 0.00000 -0.00000 -0.00000 -3.13826 D114 -0.00363 -0.00000 0.00000 -0.00000 -0.00000 -0.00363 D115 0.00534 -0.00000 0.00000 -0.00000 -0.00000 0.00533 D116 3.13996 -0.00000 0.00000 0.00000 0.00000 3.13996 D117 -0.00564 -0.00000 0.00000 0.00000 0.00000 -0.00564 D118 3.13151 -0.00000 0.00000 0.00000 0.00000 3.13151 D119 -3.14016 -0.00000 0.00000 -0.00000 -0.00000 -3.14016 D120 -0.00302 -0.00000 0.00000 -0.00000 -0.00000 -0.00302 D121 3.11986 -0.00000 0.00000 0.00000 0.00000 3.11986 D122 0.00151 0.00000 0.00000 0.00000 0.00000 0.00151 D123 -0.01739 -0.00000 0.00000 0.00000 0.00000 -0.01739 D124 -3.13574 0.00000 0.00000 0.00000 0.00000 -3.13574 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000130 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-6.975241D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901162 8.086259 6.690725 2 9 0 -1.728359 11.014394 3.034141 3 9 0 2.309219 9.219936 -0.088465 4 8 0 1.183019 8.321544 4.465782 5 7 0 1.082117 11.276521 4.991512 6 7 0 2.353318 11.065643 5.388053 7 7 0 2.189126 12.999826 4.228913 8 7 0 -0.473194 7.322541 6.508629 9 7 0 3.562771 4.013037 12.045139 10 6 0 2.973065 12.125766 4.907884 11 6 0 1.006478 12.426890 4.299493 12 6 0 0.044199 10.308579 5.234530 13 6 0 0.064049 9.132845 4.228536 14 6 0 -1.251573 8.307420 4.386443 15 6 0 -1.243553 7.077587 3.477980 16 6 0 -1.419514 7.883118 5.814508 17 6 0 -2.169801 7.365874 8.062204 18 6 0 -0.873576 7.026022 7.791391 19 6 0 2.812871 4.526007 11.325776 20 6 0 0.072002 6.389152 8.713280 21 6 0 -0.186750 6.321725 10.085610 22 6 0 0.705708 5.710471 10.944437 23 6 0 1.886745 5.156845 10.440913 24 6 0 2.159080 5.225056 9.072427 25 6 0 1.257296 5.835971 8.221102 26 6 0 0.181199 9.636754 2.802573 27 6 0 1.215622 9.197566 1.983106 28 6 0 1.303574 9.659257 0.682829 29 6 0 0.394438 10.553045 0.148341 30 6 0 -0.638780 11.002677 0.958333 31 6 0 -0.723221 10.538864 2.255427 32 1 0 4.028642 12.277087 5.059635 33 1 0 0.081390 12.794394 3.887292 34 1 0 1.035045 7.887686 5.321165 35 1 0 -2.084296 8.956783 4.115799 36 1 0 -2.728262 7.215744 8.969662 37 1 0 -1.085758 6.764790 10.490631 38 1 0 0.501021 5.664387 12.004122 39 1 0 3.072638 4.797749 8.685260 40 1 0 1.460754 5.884248 7.161746 41 1 0 1.945476 8.504552 2.369591 42 1 0 0.500678 10.889598 -0.871964 43 1 0 -1.373819 11.708010 0.599948 44 1 0 -0.910506 10.826669 5.195714 45 1 0 0.187972 9.910920 6.236566 46 1 0 -0.384001 6.452761 3.711903 47 1 0 -2.151535 6.493606 3.618072 48 1 0 -1.181209 7.376840 2.433262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829084 0.000000 3 F 8.625004 5.410433 0.000000 4 O 4.656851 4.216297 4.776672 0.000000 5 N 5.378811 3.434936 5.616180 3.003075 0.000000 6 N 6.179259 4.712071 5.779345 3.122541 1.348209 7 N 7.490974 4.551495 5.739490 4.791105 2.185591 8 N 2.551755 5.222767 7.406995 2.813232 4.511607 9 N 9.329701 12.578281 13.263013 9.037317 10.424274 10 C 7.348652 5.181644 5.817907 4.227508 2.074583 11 C 6.311000 3.328001 5.588905 4.112504 1.344605 12 C 3.966656 2.912361 5.886402 2.415821 1.439877 13 C 3.993769 2.859989 4.866710 1.402351 2.492778 14 C 2.842494 3.063291 5.791090 2.435926 3.824628 15 C 3.753242 3.991301 5.470957 2.900247 5.032948 16 C 1.733293 4.198895 7.108841 2.963858 4.295424 17 C 1.713126 6.228001 9.483278 5.008888 5.941152 18 C 2.539031 6.266514 8.776991 4.119179 5.452596 19 C 8.173694 11.466174 12.351984 8.007623 9.417422 20 C 3.976255 7.542333 9.512580 4.796847 6.225614 21 C 4.691147 8.609350 10.869281 6.120294 7.218716 22 C 6.062009 9.830008 11.688135 7.001321 8.158426 23 C 6.750513 10.111386 11.294024 6.797995 8.233700 24 C 6.282121 9.224398 9.995176 5.635789 7.377937 25 C 4.969772 7.914213 9.033641 4.504001 6.329339 26 C 5.198337 2.365994 3.613904 2.345141 2.879573 27 C 6.351739 3.615600 2.342618 2.632899 3.659287 28 C 7.499930 4.069114 1.341349 4.014318 4.607530 29 C 7.729735 3.612056 2.345132 4.923592 4.944959 30 C 6.817930 2.344418 3.600646 4.775942 4.393519 31 C 5.516390 1.357507 4.053282 3.665506 3.359992 32 H 8.261094 6.232180 6.229407 4.908823 3.112520 33 H 6.238701 2.677957 5.791944 4.642696 2.127133 34 H 4.172392 4.758485 5.715112 0.970468 3.405156 35 H 2.838190 2.351689 6.086712 3.346844 4.021720 36 H 2.445659 7.117581 10.556640 6.066782 6.843579 37 H 4.413758 8.606469 11.378527 6.623416 7.436108 38 H 6.758144 10.679573 12.733505 8.021980 9.000579 39 H 7.104841 9.676332 9.854785 5.813070 7.718836 40 H 4.908872 7.316144 8.025724 3.644965 5.824936 41 H 6.506694 4.498666 2.585754 2.238046 3.911990 42 H 8.753598 4.499093 2.583111 5.962552 5.904924 43 H 7.248960 2.555797 4.497688 5.740231 5.050113 44 H 3.702379 2.318732 6.393024 3.345339 2.052952 45 H 3.616406 3.891723 6.706949 2.579130 2.052930 46 H 4.228214 4.803661 5.417885 2.552692 5.201495 47 H 3.541141 4.577945 6.408558 3.896052 5.934569 48 H 4.646235 3.727228 4.683929 3.257787 5.184090 6 7 8 9 10 6 N 0.000000 7 N 2.260892 0.000000 8 N 4.822414 6.672079 0.000000 9 N 9.773373 11.989273 7.608861 0.000000 10 C 1.318526 1.356297 6.124546 10.821485 0.000000 11 C 2.202711 1.316014 5.755354 11.718472 2.080451 12 C 2.434902 3.585358 3.287468 9.919607 3.462243 13 C 3.212622 4.412426 2.960516 9.977613 4.228648 14 C 4.648253 5.820817 2.465672 10.013754 5.718325 15 C 5.700040 6.886226 3.136605 10.290211 6.731167 16 C 4.954250 6.458878 1.300605 8.866874 6.173879 17 C 6.426351 8.089239 2.300858 7.743880 7.684750 18 C 5.701528 7.599851 1.376120 6.844971 7.008470 19 C 8.845031 11.070688 6.467126 1.158867 9.948434 20 C 6.175039 8.263945 2.455389 5.378911 7.470338 21 C 7.143090 9.194712 3.725382 4.819616 8.395247 22 C 7.890874 10.021652 4.864665 3.500805 9.095983 23 C 7.788643 10.009632 5.071726 2.586678 8.964394 24 C 6.908314 9.160109 4.231001 3.503763 8.100976 25 C 6.047884 8.253891 2.852552 4.823024 7.313194 26 C 3.666679 4.168510 4.417994 11.335177 4.292089 27 C 4.046941 4.522007 5.181523 11.559972 4.496364 28 C 5.021855 4.951598 6.523581 12.887430 5.169329 29 C 5.617344 5.085146 7.186252 13.940726 5.637022 30 C 5.345936 4.762599 6.661577 13.763188 5.468610 31 C 4.422210 4.293338 5.338256 12.521765 4.818331 32 H 2.093362 2.143891 6.849353 10.830920 1.077111 33 H 3.225294 2.145101 6.092631 12.481295 3.138543 34 H 3.441181 5.353400 2.001062 8.161748 4.678466 35 H 5.075268 5.883973 3.315424 10.918078 6.020528 36 H 7.312462 8.950476 3.339673 7.700194 8.550526 37 H 7.507388 9.423888 4.067267 5.621163 8.739633 38 H 8.739390 10.821841 5.822285 3.478930 9.910450 39 H 7.118671 9.376230 4.866747 3.484938 8.244897 40 H 5.548829 7.730685 2.497079 5.636261 6.806139 41 H 3.979527 4.870722 4.937484 10.789141 4.540051 42 H 6.530780 5.772596 8.255028 14.950420 6.406828 43 H 6.101651 5.247166 7.413230 14.648376 6.134185 44 H 3.278209 3.907050 3.767479 10.646615 4.105195 45 H 2.596552 4.192450 2.685306 8.939452 3.798379 46 H 5.619704 7.053534 2.930213 9.537929 6.699496 47 H 6.658082 7.845085 3.443731 10.479598 7.723106 48 H 5.901774 6.797168 4.136768 11.234264 6.777466 11 12 13 14 15 11 C 0.000000 12 C 2.507493 0.000000 13 C 3.426944 1.547503 0.000000 14 C 4.698552 2.530398 1.561129 0.000000 15 C 5.861107 3.896547 2.548969 1.529006 0.000000 16 C 5.369039 2.891659 2.505610 1.499202 2.477742 17 C 7.061206 4.642957 4.775907 3.903956 4.685740 18 C 6.700547 4.260872 4.244029 3.657668 4.329557 19 C 10.726400 8.843470 8.896616 8.886683 9.195273 20 C 7.537178 5.240647 5.257456 4.914583 5.441782 21 C 8.495645 6.283416 6.501585 6.128404 6.734162 22 C 9.452832 7.360926 7.564898 7.319999 7.836875 23 C 9.557482 7.552599 7.597658 7.512108 7.872131 24 C 8.716411 6.711511 6.566829 6.564448 6.804971 25 C 7.673470 5.513206 5.313549 5.206448 5.503914 26 C 3.272112 2.526763 1.516911 2.515673 3.005899 27 C 3.979690 3.630198 2.524335 3.557449 3.574423 28 C 4.563806 4.767140 3.792832 4.698191 4.578837 29 C 4.595428 5.104091 4.332911 5.070867 5.084124 30 C 3.987306 4.385668 3.832032 4.403619 4.703265 31 C 3.276387 3.084966 2.547518 3.130452 3.707536 32 H 3.119892 4.447628 5.127863 6.640189 7.571821 33 H 1.077384 2.827669 3.677457 4.707322 5.882593 34 H 4.652849 2.617251 1.920180 2.505695 3.040658 35 H 4.650621 2.758514 2.158494 1.090114 2.155236 36 H 7.931885 5.585998 5.826710 4.937435 5.690521 37 H 8.646792 6.439087 6.792906 6.298279 7.021397 38 H 10.263929 8.222201 8.525308 8.251439 8.816789 39 H 9.039235 7.172742 6.907029 7.035369 7.137432 40 H 7.155769 5.029462 4.594331 4.575018 4.723078 41 H 4.471127 3.882942 2.718491 3.785191 3.665332 42 H 5.418770 6.151034 5.412202 6.114644 6.041174 43 H 4.457493 5.044654 4.676066 5.090825 5.453518 44 H 2.653064 1.086915 2.180420 2.667932 4.137287 45 H 3.279072 1.087603 2.157068 2.840151 4.205573 46 H 6.161892 4.167622 2.765955 2.155793 1.088097 47 H 6.755830 4.689157 3.499580 2.165697 1.088619 48 H 5.811351 4.236014 2.803075 2.164681 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.425409 0.000000 18 C 2.222775 1.367128 0.000000 19 C 7.717341 6.598695 5.686109 0.000000 20 C 3.586005 2.530527 1.466151 4.220048 0.000000 21 C 4.711684 3.019422 2.496238 3.709493 1.398137 22 C 5.962645 4.395017 3.763842 2.447143 2.416661 23 C 6.306150 5.195539 4.258304 1.427813 2.792237 24 C 5.521383 4.933849 3.752537 2.448202 2.416610 25 C 4.140993 3.756441 2.478203 3.711444 1.397559 26 C 3.835267 6.192562 5.728593 10.280584 6.745020 27 C 4.832324 7.195250 6.543434 10.566936 7.381754 28 C 6.074867 8.472256 7.887051 11.912202 8.757768 29 C 6.521072 8.908570 8.512577 12.927067 9.528911 30 C 5.824399 8.126213 7.909462 12.702166 9.051465 31 C 4.494983 6.773413 6.558168 11.442448 7.717277 32 H 7.039829 8.459086 7.685566 10.041009 7.979468 33 H 5.485208 7.208785 7.030510 11.452435 8.019812 34 H 2.503651 4.249309 3.238413 7.107524 3.831384 35 H 2.116673 4.255868 4.324773 9.777412 5.690271 36 H 3.480403 1.076056 2.205488 6.594703 2.930949 37 H 4.819562 2.726483 2.720139 4.572628 2.154179 38 H 6.850003 5.056389 4.635803 2.664717 3.396908 39 H 6.159557 5.870830 4.619178 2.667142 3.396641 40 H 3.755858 4.023304 2.673798 4.583905 2.142620 41 H 4.855593 7.116034 6.287211 9.838416 6.944581 42 H 7.578586 9.968322 9.584859 13.950856 10.597862 43 H 6.467111 8.670237 8.595820 13.570296 9.808507 44 H 3.050653 4.666872 4.602589 9.546703 5.747186 45 H 2.621855 3.920371 3.444851 7.860498 4.307019 46 H 2.745752 4.790405 4.148558 8.479589 5.022525 47 H 2.700172 4.528962 4.396958 9.376858 5.560231 48 H 3.427233 5.715105 5.378406 10.156609 6.479559 21 22 23 24 25 21 C 0.000000 22 C 1.381194 0.000000 23 C 2.404696 1.398172 0.000000 24 C 2.780672 2.419160 1.396987 0.000000 25 C 2.407823 2.781465 2.405197 1.382456 0.000000 26 C 8.010457 9.054322 9.017910 7.917459 6.705550 27 C 8.711353 9.629397 9.397464 8.181041 7.086230 28 C 10.088235 11.011401 10.762528 9.527822 8.452528 29 C 10.816245 11.836515 11.716782 10.542331 9.389611 30 C 10.267561 11.381448 11.422405 10.346374 9.112506 31 C 8.909760 10.042615 10.138058 9.111296 7.850410 32 H 8.859813 9.423016 9.178438 8.326399 7.691763 33 H 8.965851 10.018734 10.224549 9.407301 8.281565 34 H 5.161875 6.039033 5.864700 4.735507 3.559293 35 H 6.795797 8.059340 8.379484 7.516661 6.144853 36 H 2.916144 4.237656 5.263262 5.278211 4.283549 37 H 1.081002 2.127647 3.379901 3.861484 3.391662 38 H 2.141451 1.080256 2.149756 3.396617 3.861687 39 H 3.860971 3.396955 2.148863 1.080315 2.142152 40 H 3.384470 3.861223 3.385782 2.138434 1.079798 41 H 8.297473 9.103400 8.738239 7.465168 6.468006 42 H 11.891444 12.903206 12.758010 11.564093 10.430507 43 H 10.972647 12.136860 12.263508 11.238015 9.974247 44 H 6.688006 7.863552 8.214841 7.471903 6.225705 45 H 5.276160 6.330550 6.569900 5.821056 4.656936 46 H 6.378104 7.351735 7.219089 6.058856 4.838095 47 H 6.761580 7.902706 8.040260 7.066867 5.765458 48 H 7.788494 8.875659 8.857944 7.737326 6.466813 26 27 28 29 30 26 C 0.000000 27 C 1.390843 0.000000 28 C 2.398656 1.382612 0.000000 29 C 2.816027 2.424465 1.382412 0.000000 30 C 2.437074 2.783414 2.377692 1.387731 0.000000 31 C 1.389658 2.373258 2.711950 2.385199 1.380110 32 H 5.183484 5.182814 5.782340 6.348273 6.342682 33 H 3.340250 4.224877 4.646655 4.370515 3.508233 34 H 3.183017 3.590408 4.972397 5.854282 5.615973 35 H 2.705438 3.936473 4.874056 4.942965 4.030483 36 H 7.235968 8.264006 9.534048 9.935016 9.104295 37 H 8.304191 9.142906 10.501421 11.113272 10.441464 38 H 10.027487 10.649637 12.032238 12.824581 12.320955 39 H 8.147539 8.229566 9.529047 10.638382 10.582114 40 H 5.892448 6.152761 7.500117 8.492499 8.311960 41 H 2.140567 1.078112 2.142557 3.396468 3.861432 42 H 3.895370 3.394929 2.139103 1.079619 2.158967 43 H 3.399962 3.862727 3.372343 2.159775 1.079916 44 H 2.887012 4.182732 5.160536 5.220510 4.249730 45 H 3.444927 4.433606 5.670265 6.125475 5.452999 46 H 3.359187 3.616833 4.722797 5.487920 5.324358 47 H 3.998257 4.617603 5.529446 5.916084 5.449253 48 H 2.664536 3.043432 3.800999 4.218033 3.951751 31 32 33 34 35 31 C 0.000000 32 H 5.784912 0.000000 33 H 2.897896 4.150035 0.000000 34 H 4.418031 5.319479 5.200118 0.000000 35 H 2.795799 7.020203 4.412445 3.510864 0.000000 36 H 7.755274 9.303830 8.052699 5.284460 5.196720 37 H 9.066071 9.275679 9.017896 5.699305 6.814719 38 H 10.967969 10.217525 10.811846 7.063296 8.930250 39 H 9.418689 8.366576 9.793589 5.001663 8.048075 40 H 7.106839 7.202868 7.770123 2.753676 5.593357 41 H 3.357589 5.080151 4.917416 3.149793 4.415067 42 H 3.376613 7.039568 5.143400 6.903033 5.941014 43 H 2.128565 7.028459 3.755595 6.533559 4.520535 44 H 2.960269 5.149506 2.562766 3.526829 2.457737 45 H 4.132077 4.662045 3.720870 2.376756 3.251343 46 H 4.351164 7.430381 6.361105 2.581167 3.053565 47 H 4.501221 8.586113 6.690169 3.872761 2.513860 48 H 3.199964 7.619238 5.749630 3.675966 2.478450 36 37 38 39 40 36 H 0.000000 37 H 2.283533 0.000000 38 H 4.694989 2.453449 0.000000 39 H 6.291107 4.941749 4.287088 0.000000 40 H 4.752820 4.282705 4.941461 2.469767 0.000000 41 H 8.189370 8.841178 10.147767 7.409355 5.483219 42 H 10.990034 12.191775 13.895914 11.621795 9.513977 43 H 9.595159 11.060923 13.042070 11.528008 9.219989 44 H 5.530434 6.675756 8.660022 8.024353 5.823717 45 H 4.820602 5.442204 7.169082 6.360968 4.323195 46 H 5.807041 6.822095 8.376496 6.278670 3.953194 47 H 5.430802 6.959992 8.834562 7.472905 5.096820 48 H 6.718917 8.081145 9.867307 7.989643 5.618394 41 42 43 44 45 41 H 0.000000 42 H 4.275929 0.000000 43 H 4.940800 2.519933 0.000000 44 H 4.640671 6.229937 4.702392 0.000000 45 H 4.474392 7.182395 6.118839 1.768791 0.000000 46 H 3.382027 6.440498 6.187216 4.648652 4.319715 47 H 4.731607 6.820513 6.074860 4.775409 4.899779 48 H 3.324446 5.108104 4.707141 4.427836 4.770884 46 47 48 46 H 0.000000 47 H 1.770494 0.000000 48 H 1.767593 1.767883 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393421 0.0703520 0.0656438 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.7057401778 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.6659176287 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65150.chk" B after Tr= 0.000015 -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= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2019 95. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2117 1158. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54787844 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 -0.000000403 0.000000562 -0.000000572 2 9 0.000000982 0.000001029 0.000000258 3 9 0.000001049 0.000000748 0.000000430 4 8 0.000000133 -0.000000064 0.000000128 5 7 0.000000631 0.000000099 0.000000786 6 7 0.000000648 -0.000000522 0.000000826 7 7 0.000001320 -0.000000095 0.000001295 8 7 -0.000000496 -0.000000030 -0.000000342 9 7 -0.000002079 -0.000002306 -0.000000509 10 6 0.000001022 -0.000000553 0.000001243 11 6 0.000001036 -0.000000169 0.000000921 12 6 0.000000521 0.000000116 0.000000395 13 6 0.000000286 0.000000508 0.000000112 14 6 0.000000126 0.000000589 -0.000000351 15 6 -0.000000058 0.000000847 -0.000000550 16 6 -0.000000065 0.000000319 -0.000000292 17 6 -0.000000601 0.000000068 -0.000000615 18 6 -0.000000645 -0.000000261 -0.000000645 19 6 -0.000001933 -0.000001913 -0.000000578 20 6 -0.000001018 -0.000000665 -0.000000561 21 6 -0.000001227 -0.000000874 -0.000000655 22 6 -0.000001510 -0.000001330 -0.000000566 23 6 -0.000001571 -0.000001505 -0.000000495 24 6 -0.000001408 -0.000001232 -0.000000530 25 6 -0.000001122 -0.000000863 -0.000000450 26 6 0.000000730 0.000000589 0.000000187 27 6 0.000000655 0.000000564 0.000000349 28 6 0.000000933 0.000000879 0.000000405 29 6 0.000001311 0.000001168 0.000000466 30 6 0.000001270 0.000001237 0.000000465 31 6 0.000001016 0.000000974 0.000000267 32 1 0.000001015 -0.000000813 0.000001424 33 1 0.000001332 0.000000450 0.000000909 34 1 -0.000000151 -0.000000099 -0.000000099 35 1 0.000000308 0.000000886 -0.000000257 36 1 -0.000000876 -0.000000062 -0.000000716 37 1 -0.000001203 -0.000000768 -0.000000606 38 1 -0.000001691 -0.000001517 -0.000000617 39 1 -0.000001418 -0.000001416 -0.000000416 40 1 -0.000000922 -0.000000672 -0.000000382 41 1 0.000000464 0.000000318 0.000000247 42 1 0.000001544 0.000001386 0.000000554 43 1 0.000001512 0.000001520 0.000000458 44 1 0.000000642 0.000000368 0.000000329 45 1 0.000000202 -0.000000143 0.000000253 46 1 -0.000000260 0.000000574 -0.000000584 47 1 -0.000000223 0.000001042 -0.000000833 48 1 0.000000194 0.000001035 -0.000000486 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002306 RMS 0.000000860 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000161 RMS 0.000000039 Search for a local minimum. Step number 251 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 251 DE= -2.68D-11 DEPred=-6.98D-12 R= 3.85D+00 Trust test= 3.85D+00 RLast= 6.99D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00173 0.00196 0.00310 0.00371 0.00691 Eigenvalues --- 0.00860 0.01142 0.01376 0.01700 0.01776 Eigenvalues --- 0.01839 0.01878 0.01945 0.02113 0.02127 Eigenvalues --- 0.02183 0.02194 0.02222 0.02231 0.02237 Eigenvalues --- 0.02247 0.02257 0.02267 0.02281 0.02296 Eigenvalues --- 0.02310 0.02319 0.02320 0.02335 0.02404 Eigenvalues --- 0.02503 0.02589 0.02658 0.03770 0.04565 Eigenvalues --- 0.04861 0.05001 0.05392 0.05463 0.05590 Eigenvalues --- 0.05706 0.06019 0.06601 0.06758 0.07133 Eigenvalues --- 0.07617 0.08081 0.08322 0.09526 0.12798 Eigenvalues --- 0.15292 0.15551 0.15887 0.15922 0.15996 Eigenvalues --- 0.16001 0.16001 0.16003 0.16006 0.16021 Eigenvalues --- 0.16031 0.16130 0.16233 0.16700 0.17182 Eigenvalues --- 0.19021 0.19625 0.20968 0.22059 0.22245 Eigenvalues --- 0.22712 0.23006 0.23139 0.23777 0.24111 Eigenvalues --- 0.24488 0.24647 0.24897 0.25001 0.25008 Eigenvalues --- 0.25607 0.25786 0.26023 0.26425 0.27438 Eigenvalues --- 0.29720 0.29863 0.30634 0.30965 0.32535 Eigenvalues --- 0.33769 0.34294 0.34803 0.34988 0.35047 Eigenvalues --- 0.35136 0.35329 0.35526 0.35894 0.35955 Eigenvalues --- 0.35992 0.36022 0.36034 0.36084 0.36179 Eigenvalues --- 0.36504 0.36575 0.36637 0.37341 0.38356 Eigenvalues --- 0.39233 0.41306 0.41933 0.42929 0.43212 Eigenvalues --- 0.43499 0.44250 0.46140 0.46472 0.47200 Eigenvalues --- 0.47266 0.47540 0.48007 0.48353 0.48635 Eigenvalues --- 0.48856 0.50051 0.51082 0.52332 0.52822 Eigenvalues --- 0.53079 0.53695 0.54955 0.56202 0.60955 Eigenvalues --- 0.64658 0.68365 1.29424 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 251 250 249 248 247 246 245 244 243 242 RFO step: Lambda=-2.93198378D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72891029D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004025 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27545 0.00000 0.00000 0.00000 0.00000 3.27545 R2 3.23734 0.00000 0.00000 0.00000 0.00000 3.23734 R3 2.56532 -0.00000 0.00000 -0.00000 -0.00000 2.56532 R4 2.53478 0.00000 0.00000 0.00000 0.00000 2.53478 R5 2.65006 0.00000 0.00000 0.00000 0.00000 2.65006 R6 1.83392 -0.00000 0.00000 -0.00000 -0.00000 1.83392 R7 2.54774 0.00000 0.00000 0.00000 0.00000 2.54775 R8 2.54093 -0.00000 0.00000 -0.00000 -0.00000 2.54093 R9 2.72097 -0.00000 0.00000 -0.00000 -0.00000 2.72097 R10 2.49165 -0.00000 0.00000 -0.00000 -0.00000 2.49165 R11 2.56303 0.00000 0.00000 0.00000 0.00000 2.56303 R12 2.48691 0.00000 0.00000 0.00000 0.00000 2.48691 R13 2.45779 -0.00000 0.00000 -0.00000 -0.00000 2.45779 R14 2.60049 -0.00000 0.00000 -0.00000 -0.00000 2.60049 R15 2.18994 0.00000 0.00000 0.00000 0.00000 2.18994 R16 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R17 2.03596 -0.00000 0.00000 -0.00000 -0.00000 2.03596 R18 2.92436 -0.00000 0.00000 -0.00000 -0.00000 2.92436 R19 2.05397 -0.00000 0.00000 -0.00000 -0.00000 2.05397 R20 2.05527 -0.00000 0.00000 -0.00000 -0.00000 2.05527 R21 2.95011 -0.00000 0.00000 0.00000 0.00000 2.95011 R22 2.86655 -0.00000 0.00000 -0.00000 -0.00000 2.86655 R23 2.88940 -0.00000 0.00000 -0.00000 -0.00000 2.88940 R24 2.83308 0.00000 0.00000 -0.00000 -0.00000 2.83308 R25 2.06002 -0.00000 0.00000 -0.00000 -0.00000 2.06002 R26 2.05621 -0.00000 0.00000 -0.00000 -0.00000 2.05621 R27 2.05719 -0.00000 0.00000 -0.00000 -0.00000 2.05719 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58350 -0.00000 0.00000 -0.00000 -0.00000 2.58350 R30 2.03345 0.00000 0.00000 0.00000 0.00000 2.03345 R31 2.77062 -0.00000 0.00000 -0.00000 -0.00000 2.77062 R32 2.69818 -0.00000 0.00000 -0.00000 -0.00000 2.69818 R33 2.64210 -0.00000 0.00000 -0.00000 -0.00000 2.64210 R34 2.64100 -0.00000 0.00000 -0.00000 -0.00000 2.64100 R35 2.61008 0.00000 0.00000 0.00000 0.00000 2.61008 R36 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 R37 2.64216 -0.00000 0.00000 -0.00000 -0.00000 2.64216 R38 2.04139 0.00000 0.00000 -0.00000 -0.00000 2.04139 R39 2.63992 -0.00000 0.00000 0.00000 0.00000 2.63992 R40 2.61246 -0.00000 0.00000 -0.00000 -0.00000 2.61246 R41 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R42 2.04052 -0.00000 0.00000 0.00000 0.00000 2.04052 R43 2.62831 -0.00000 0.00000 -0.00000 -0.00000 2.62831 R44 2.62607 -0.00000 0.00000 0.00000 0.00000 2.62607 R45 2.61276 0.00000 0.00000 0.00000 0.00000 2.61276 R46 2.03734 -0.00000 0.00000 -0.00000 -0.00000 2.03734 R47 2.61238 -0.00000 0.00000 -0.00000 -0.00000 2.61238 R48 2.62243 0.00000 0.00000 0.00000 0.00000 2.62243 R49 2.04018 0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60803 -0.00000 0.00000 -0.00000 -0.00000 2.60803 R51 2.04074 0.00000 0.00000 0.00000 0.00000 2.04075 A1 1.56128 -0.00000 0.00000 -0.00000 -0.00000 1.56128 A2 1.86094 -0.00000 0.00000 0.00000 0.00000 1.86094 A3 1.91584 0.00000 0.00000 -0.00000 -0.00000 1.91584 A4 2.12337 -0.00000 0.00000 -0.00000 -0.00000 2.12337 A5 2.24138 0.00000 0.00000 0.00000 0.00000 2.24138 A6 1.78269 0.00000 0.00000 -0.00000 -0.00000 1.78269 A7 1.78443 0.00000 0.00000 0.00000 0.00000 1.78443 A8 1.95915 -0.00000 0.00000 -0.00000 -0.00000 1.95915 A9 2.01394 -0.00000 0.00000 -0.00000 -0.00000 2.01394 A10 2.12032 0.00000 0.00000 -0.00000 -0.00000 2.12032 A11 2.14890 0.00000 0.00000 0.00000 0.00000 2.14890 A12 1.92785 -0.00000 0.00000 0.00000 0.00000 1.92785 A13 2.13772 0.00000 0.00000 0.00000 0.00000 2.13772 A14 2.21756 -0.00000 0.00000 -0.00000 -0.00000 2.21756 A15 1.97336 -0.00000 0.00000 -0.00000 -0.00000 1.97336 A16 1.88252 -0.00000 0.00000 0.00000 0.00000 1.88252 A17 1.88178 0.00000 0.00000 -0.00000 -0.00000 1.88178 A18 1.92858 -0.00000 0.00000 0.00000 0.00000 1.92858 A19 1.89594 0.00000 0.00000 -0.00000 -0.00000 1.89594 A20 1.90001 -0.00000 0.00000 0.00000 0.00000 1.90001 A21 1.91750 0.00000 0.00000 -0.00000 -0.00000 1.91750 A22 1.92777 0.00000 0.00000 -0.00000 -0.00000 1.92777 A23 1.86460 -0.00000 0.00000 -0.00000 -0.00000 1.86460 A24 1.90197 -0.00000 0.00000 -0.00000 -0.00000 1.90196 A25 1.93874 0.00000 0.00000 0.00000 0.00000 1.93875 A26 1.91326 -0.00000 0.00000 -0.00000 -0.00000 1.91326 A27 1.93988 0.00000 0.00000 0.00000 0.00000 1.93988 A28 1.91813 -0.00000 0.00000 -0.00000 -0.00000 1.91813 A29 1.87935 -0.00000 0.00000 0.00000 0.00000 1.87935 A30 1.91655 -0.00000 0.00000 0.00000 0.00000 1.91655 A31 1.91307 -0.00000 0.00000 0.00000 0.00000 1.91307 A32 1.89601 0.00000 0.00000 0.00000 0.00000 1.89601 A33 1.91589 0.00000 0.00000 0.00000 0.00000 1.91589 A34 1.92905 -0.00000 0.00000 -0.00000 -0.00000 1.92905 A35 1.92775 0.00000 0.00000 0.00000 0.00000 1.92775 A36 1.89987 0.00000 0.00000 -0.00000 -0.00000 1.89987 A37 1.89543 -0.00000 0.00000 -0.00000 -0.00000 1.89542 A38 1.89522 -0.00000 0.00000 0.00000 0.00000 1.89522 A39 1.98525 0.00000 0.00000 0.00000 0.00000 1.98525 A40 2.14614 0.00000 0.00000 0.00000 0.00000 2.14614 A41 2.15178 -0.00000 0.00000 -0.00000 -0.00000 2.15178 A42 1.92914 -0.00000 0.00000 -0.00000 -0.00000 1.92914 A43 2.10859 0.00000 0.00000 0.00000 0.00000 2.10859 A44 2.24521 -0.00000 0.00000 -0.00000 -0.00000 2.24521 A45 1.98990 0.00000 0.00000 0.00000 0.00000 1.98991 A46 2.08527 -0.00000 0.00000 -0.00000 -0.00000 2.08527 A47 2.20796 -0.00000 0.00000 -0.00000 -0.00000 2.20796 A48 2.11620 -0.00000 0.00000 -0.00000 -0.00000 2.11620 A49 2.09149 -0.00000 0.00000 -0.00000 -0.00000 2.09149 A50 2.07549 0.00000 0.00000 0.00000 0.00000 2.07549 A51 2.10841 -0.00000 0.00000 -0.00000 -0.00000 2.10840 A52 2.09659 0.00000 0.00000 -0.00000 -0.00000 2.09659 A53 2.07805 0.00000 0.00000 0.00000 0.00000 2.07806 A54 2.09106 -0.00000 0.00000 -0.00000 -0.00000 2.09106 A55 2.10181 0.00000 0.00000 0.00000 0.00000 2.10181 A56 2.09028 0.00000 0.00000 0.00000 0.00000 2.09028 A57 2.09400 0.00000 0.00000 0.00000 0.00000 2.09400 A58 2.09695 -0.00000 0.00000 -0.00000 -0.00000 2.09695 A59 2.09222 -0.00000 0.00000 0.00000 0.00000 2.09223 A60 2.09169 0.00000 0.00000 -0.00000 -0.00000 2.09169 A61 2.09049 -0.00000 0.00000 -0.00000 -0.00000 2.09049 A62 2.10100 0.00000 0.00000 0.00000 0.00000 2.10100 A63 2.10747 0.00000 0.00000 -0.00000 -0.00000 2.10747 A64 2.08015 -0.00000 0.00000 -0.00000 -0.00000 2.08015 A65 2.09555 -0.00000 0.00000 0.00000 0.00000 2.09555 A66 2.10180 0.00000 0.00000 0.00000 0.00000 2.10181 A67 2.13590 -0.00000 0.00000 -0.00000 -0.00000 2.13590 A68 2.04547 0.00000 0.00000 0.00000 0.00000 2.04547 A69 2.08975 -0.00000 0.00000 -0.00000 -0.00000 2.08975 A70 2.08893 0.00000 0.00000 -0.00000 -0.00000 2.08893 A71 2.10449 0.00000 0.00000 0.00000 0.00000 2.10449 A72 2.07042 -0.00000 0.00000 -0.00000 -0.00000 2.07042 A73 2.07429 -0.00000 0.00000 -0.00000 -0.00000 2.07429 A74 2.13847 0.00000 0.00000 0.00000 0.00000 2.13847 A75 2.06400 -0.00000 0.00000 -0.00000 -0.00000 2.06400 A76 2.09697 0.00000 0.00000 -0.00000 -0.00000 2.09697 A77 2.12219 0.00000 0.00000 0.00000 0.00000 2.12219 A78 2.07743 -0.00000 0.00000 -0.00000 -0.00000 2.07743 A79 2.12314 0.00000 0.00000 0.00000 0.00000 2.12314 A80 2.08261 0.00000 0.00000 -0.00000 -0.00000 2.08261 A81 2.07537 -0.00000 0.00000 -0.00000 -0.00000 2.07537 A82 2.05636 0.00000 0.00000 0.00000 0.00000 2.05636 A83 2.15123 0.00000 0.00000 0.00000 0.00000 2.15123 A84 3.14006 0.00000 0.00000 0.00000 0.00000 3.14006 A85 3.14322 0.00000 0.00000 -0.00000 -0.00000 3.14321 D1 -0.00011 0.00000 0.00000 -0.00000 -0.00000 -0.00011 D2 3.13485 -0.00000 0.00000 0.00001 0.00001 3.13485 D3 0.00582 -0.00000 0.00000 -0.00000 -0.00000 0.00582 D4 -3.11403 0.00000 0.00000 0.00001 0.00001 -3.11403 D5 1.19292 -0.00000 0.00000 0.00001 0.00001 1.19293 D6 -0.90579 0.00000 0.00000 0.00001 0.00001 -0.90578 D7 -2.98557 0.00000 0.00000 0.00001 0.00001 -2.98556 D8 0.00637 0.00000 0.00000 0.00000 0.00000 0.00637 D9 3.07666 0.00000 0.00000 -0.00000 -0.00000 3.07665 D10 -0.00848 -0.00000 0.00000 -0.00000 -0.00000 -0.00848 D11 -3.13962 -0.00000 0.00000 -0.00000 -0.00000 -3.13962 D12 -3.07259 -0.00000 0.00000 0.00000 0.00000 -3.07259 D13 0.07945 0.00000 0.00000 0.00000 0.00000 0.07946 D14 -1.38410 -0.00000 0.00000 -0.00001 -0.00001 -1.38411 D15 2.76128 -0.00000 0.00000 -0.00001 -0.00001 2.76128 D16 0.71210 -0.00000 0.00000 -0.00001 -0.00001 0.71209 D17 1.67182 -0.00000 0.00000 -0.00001 -0.00001 1.67180 D18 -0.46599 -0.00000 0.00000 -0.00001 -0.00001 -0.46600 D19 -2.51517 -0.00000 0.00000 -0.00001 -0.00001 -2.51519 D20 -0.00246 -0.00000 0.00000 -0.00000 -0.00000 -0.00246 D21 3.13093 -0.00000 0.00000 -0.00000 -0.00000 3.13092 D22 -0.00238 -0.00000 0.00000 -0.00000 -0.00000 -0.00238 D23 -3.13562 0.00000 0.00000 -0.00000 -0.00000 -3.13562 D24 0.00638 0.00000 0.00000 0.00000 0.00000 0.00638 D25 3.13693 -0.00000 0.00000 -0.00000 -0.00000 3.13693 D26 -0.00567 0.00000 0.00000 0.00000 0.00000 -0.00567 D27 -3.14060 0.00000 0.00000 -0.00000 -0.00000 -3.14061 D28 0.01041 -0.00000 0.00000 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0.00000 0.00000 0.00000 -3.14016 D120 -0.00302 0.00000 0.00000 0.00000 0.00000 -0.00302 D121 3.11986 0.00000 0.00000 -0.00000 -0.00000 3.11986 D122 0.00151 -0.00000 0.00000 -0.00000 -0.00000 0.00151 D123 -0.01739 0.00000 0.00000 -0.00000 -0.00000 -0.01739 D124 -3.13574 -0.00000 0.00000 -0.00000 -0.00000 -3.13574 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000241 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-1.560008D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901143 8.086295 6.690737 2 9 0 -1.728375 11.014374 3.034124 3 9 0 2.309241 9.219951 -0.088452 4 8 0 1.183028 8.321568 4.465794 5 7 0 1.082094 11.276542 4.991513 6 7 0 2.353291 11.065679 5.388076 7 7 0 2.189101 12.999846 4.228907 8 7 0 -0.473188 7.322536 6.508628 9 7 0 3.562749 4.012973 12.045121 10 6 0 2.973036 12.125802 4.907902 11 6 0 1.006456 12.426900 4.299476 12 6 0 0.044181 10.308592 5.234526 13 6 0 0.064050 9.132854 4.228538 14 6 0 -1.251564 8.307415 4.386443 15 6 0 -1.243523 7.077575 3.477989 16 6 0 -1.419505 7.883122 5.814510 17 6 0 -2.169783 7.365909 8.062217 18 6 0 -0.873565 7.026033 7.791395 19 6 0 2.812855 4.525957 11.325762 20 6 0 0.072007 6.389151 8.713280 21 6 0 -0.186716 6.321772 10.085617 22 6 0 0.705734 5.710502 10.944440 23 6 0 1.886736 5.156813 10.440904 24 6 0 2.159044 5.224977 9.072411 25 6 0 1.257268 5.835908 8.221090 26 6 0 0.181202 9.636757 2.802573 27 6 0 1.215635 9.197578 1.983114 28 6 0 1.303587 9.659263 0.682834 29 6 0 0.394441 10.553035 0.148336 30 6 0 -0.638787 11.002658 0.958321 31 6 0 -0.723228 10.538852 2.255417 32 1 0 4.028609 12.277134 5.059668 33 1 0 0.081372 12.794391 3.887255 34 1 0 1.035052 7.887706 5.321174 35 1 0 -2.084293 8.956766 4.115790 36 1 0 -2.728239 7.215789 8.969679 37 1 0 -1.085697 6.764889 10.490646 38 1 0 0.501069 5.664455 12.004131 39 1 0 3.072576 4.797622 8.685234 40 1 0 1.460703 5.884150 7.161727 41 1 0 1.945496 8.504577 2.369607 42 1 0 0.500682 10.889584 -0.871970 43 1 0 -1.373834 11.707980 0.599928 44 1 0 -0.910527 10.826674 5.195699 45 1 0 0.187949 9.910939 6.236566 46 1 0 -0.383969 6.452758 3.711928 47 1 0 -2.151502 6.493589 3.618075 48 1 0 -1.181167 7.376820 2.433270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829064 0.000000 3 F 8.625004 5.410432 0.000000 4 O 4.656843 4.216296 4.776673 0.000000 5 N 5.378775 3.434944 5.616181 3.003071 0.000000 6 N 6.179218 4.712083 5.779361 3.122542 1.348209 7 N 7.490940 4.551508 5.739479 4.791094 2.185591 8 N 2.551755 5.222772 7.406994 2.813235 4.511619 9 N 9.329699 12.578302 13.263012 9.037326 10.424321 10 C 7.348612 5.181659 5.817916 4.227503 2.074583 11 C 6.310968 3.328010 5.588889 4.112492 1.344604 12 C 3.966623 2.912362 5.886402 2.415820 1.439876 13 C 3.993756 2.859988 4.866710 1.402351 2.492777 14 C 2.842495 3.063289 5.791091 2.435926 3.824628 15 C 3.753261 3.991301 5.470960 2.900246 5.032948 16 C 1.733293 4.198891 7.108841 2.963857 4.295418 17 C 1.713126 6.227990 9.483276 5.008880 5.941126 18 C 2.539030 6.266514 8.776988 4.119176 5.452593 19 C 8.173692 11.466194 12.351983 8.007631 9.417465 20 C 3.976254 7.542339 9.512577 4.796847 6.225625 21 C 4.691147 8.609343 10.869265 6.120277 7.218692 22 C 6.062008 9.830008 11.688121 7.001309 8.158418 23 C 6.750511 10.111401 11.294022 6.798001 8.233735 24 C 6.282118 9.224427 9.995188 5.635814 7.378006 25 C 4.969769 7.914240 9.033653 4.504027 6.329403 26 C 5.198327 2.365994 3.613904 2.345140 2.879576 27 C 6.351734 3.615600 2.342618 2.632899 3.659288 28 C 7.499926 4.069113 1.341349 4.014318 4.607533 29 C 7.729728 3.612056 2.345132 4.923592 4.944966 30 C 6.817920 2.344418 3.600646 4.775942 4.393527 31 C 5.516377 1.357507 4.053282 3.665505 3.359999 32 H 8.261052 6.232196 6.229425 4.908820 3.112520 33 H 6.238676 2.677962 5.791914 4.642682 2.127134 34 H 4.172382 4.758486 5.715110 0.970468 3.405158 35 H 2.838189 2.351686 6.086711 3.346844 4.021723 36 H 2.445660 7.117569 10.556638 6.066773 6.843548 37 H 4.413759 8.606445 11.378499 6.623383 7.436047 38 H 6.758144 10.679564 12.733484 8.021960 9.000551 39 H 7.104837 9.676373 9.854808 5.813111 7.718938 40 H 4.908867 7.316182 8.025751 3.645019 5.825037 41 H 6.506692 4.498666 2.585754 2.238046 3.911987 42 H 8.753592 4.499093 2.583111 5.962552 5.904931 43 H 7.248947 2.555797 4.497688 5.740231 5.050123 44 H 3.702346 2.318731 6.393021 3.345339 2.052953 45 H 3.616364 3.891722 6.706951 2.579131 2.052930 46 H 4.228228 4.803664 5.417899 2.552694 5.201497 47 H 3.541175 4.577939 6.408559 3.896053 5.934569 48 H 4.646256 3.727232 4.683926 3.257779 5.184089 6 7 8 9 10 6 N 0.000000 7 N 2.260892 0.000000 8 N 4.822421 6.672088 0.000000 9 N 9.773418 11.989328 7.608860 0.000000 10 C 1.318526 1.356297 6.124553 10.821536 0.000000 11 C 2.202711 1.316015 5.755366 11.718525 2.080451 12 C 2.434902 3.585358 3.287483 9.919645 3.462243 13 C 3.212626 4.412421 2.960522 9.977628 4.228648 14 C 4.648254 5.820815 2.465670 10.013750 5.718325 15 C 5.700042 6.886223 3.136590 10.290179 6.731167 16 C 4.954241 6.458872 1.300605 8.866872 6.173871 17 C 6.426315 8.089214 2.300859 7.743877 7.684717 18 C 5.701516 7.599847 1.376120 6.844969 7.008460 19 C 8.845071 11.070737 6.467125 1.158867 9.948479 20 C 6.175043 8.263956 2.455389 5.378910 7.470343 21 C 7.143051 9.194685 3.725378 4.819617 8.395209 22 C 7.890852 10.021642 4.864662 3.500806 9.095962 23 C 7.788674 10.009670 5.071724 2.586678 8.964427 24 C 6.908390 9.160186 4.231002 3.503762 8.101055 25 C 6.047953 8.253959 2.852554 4.823023 7.313264 26 C 3.666691 4.168507 4.417997 11.335189 4.292097 27 C 4.046954 4.521998 5.181524 11.559977 4.496370 28 C 5.021871 4.951592 6.523581 12.887435 5.169340 29 C 5.617363 5.085149 7.186252 13.940735 5.637039 30 C 5.345955 4.762608 6.661579 13.763202 5.468629 31 C 4.422225 4.293345 5.338260 12.521781 4.818346 32 H 2.093362 2.143891 6.849358 10.830971 1.077111 33 H 3.225295 2.145101 6.092646 12.481349 3.138543 34 H 3.441184 5.353396 2.001063 8.161757 4.678465 35 H 5.075271 5.883977 3.315425 10.918080 6.020532 36 H 7.312419 8.950445 3.339673 7.700189 8.550485 37 H 7.507307 9.423819 4.067260 5.621164 8.739550 38 H 8.739344 10.821808 5.822282 3.478931 9.910403 39 H 7.118790 9.376346 4.866750 3.484937 8.245021 40 H 5.548945 7.730790 2.497084 5.636261 6.806254 41 H 3.979535 4.870707 4.937484 10.789142 4.540050 42 H 6.530800 5.772600 8.255028 14.950427 6.406847 43 H 6.101670 5.247181 7.413233 14.648393 6.134207 44 H 3.278208 3.907052 3.767497 10.646657 4.105195 45 H 2.596549 4.192451 2.685322 8.939497 3.798378 46 H 5.619707 7.053532 2.930189 9.537884 6.699498 47 H 6.658083 7.845083 3.443717 10.479563 7.723106 48 H 5.901775 6.797163 4.136753 11.234228 6.777465 11 12 13 14 15 11 C 0.000000 12 C 2.507492 0.000000 13 C 3.426937 1.547503 0.000000 14 C 4.698550 2.530397 1.561129 0.000000 15 C 5.861103 3.896547 2.548969 1.529006 0.000000 16 C 5.369035 2.891654 2.505609 1.499202 2.477742 17 C 7.061186 4.642937 4.775898 3.903956 4.685748 18 C 6.700548 4.260873 4.244028 3.657667 4.329549 19 C 10.726447 8.843505 8.896630 8.886680 9.195243 20 C 7.537193 5.240661 5.257460 4.914580 5.441766 21 C 8.495627 6.283402 6.501572 6.128398 6.734154 22 C 9.452830 7.360925 7.564892 7.319993 7.836860 23 C 9.557520 7.552629 7.597669 7.512105 7.872104 24 C 8.716482 6.711568 6.566857 6.564447 6.804934 25 C 7.673535 5.513261 5.313576 5.206448 5.503880 26 C 3.272104 2.526763 1.516911 2.515673 3.005900 27 C 3.979675 3.630198 2.524335 3.557450 3.574426 28 C 4.563792 4.767141 3.792832 4.698191 4.578839 29 C 4.595421 5.104092 4.332911 5.070866 5.084126 30 C 3.987306 4.385670 3.832032 4.403618 4.703266 31 C 3.276387 3.084968 2.547517 3.130450 3.707536 32 H 3.119893 4.447628 5.127865 6.640190 7.571822 33 H 1.077384 2.827670 3.677448 4.707320 5.882587 34 H 4.652846 2.617256 1.920181 2.505692 3.040649 35 H 4.650624 2.758515 2.158494 1.090113 2.155236 36 H 7.931861 5.585975 5.826700 4.937436 5.690531 37 H 8.646737 6.439042 6.792877 6.298269 7.021399 38 H 10.263908 8.222185 8.525294 8.251433 8.816780 39 H 9.039337 7.172821 6.907070 7.035371 7.137387 40 H 7.155864 5.029545 4.594379 4.575020 4.723031 41 H 4.471108 3.882941 2.718491 3.785193 3.665335 42 H 5.418764 6.151035 5.412202 6.114643 6.041176 43 H 4.457497 5.044655 4.676066 5.090823 5.453518 44 H 2.653067 1.086915 2.180419 2.667933 4.137289 45 H 3.279074 1.087603 2.157068 2.840148 4.205569 46 H 6.161889 4.167623 2.765958 2.155793 1.088097 47 H 6.755826 4.689156 3.499580 2.165697 1.088619 48 H 5.811345 4.236012 2.803071 2.164681 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.425409 0.000000 18 C 2.222774 1.367128 0.000000 19 C 7.717339 6.598692 5.686108 0.000000 20 C 3.586004 2.530526 1.466151 4.220047 0.000000 21 C 4.711681 3.019424 2.496237 3.709493 1.398137 22 C 5.962642 4.395018 3.763841 2.447143 2.416661 23 C 6.306148 5.195537 4.258303 1.427813 2.792236 24 C 5.521382 4.933845 3.752536 2.448201 2.416609 25 C 4.140993 3.756437 2.478202 3.711443 1.397559 26 C 3.835266 6.192555 5.728592 10.280595 6.745022 27 C 4.832324 7.195245 6.543432 10.566941 7.381754 28 C 6.074867 8.472252 7.887048 11.912205 8.757767 29 C 6.521071 8.908565 8.512575 12.927074 9.528912 30 C 5.824397 8.126206 7.909461 12.702178 9.051468 31 C 4.494980 6.773405 6.558167 11.442463 7.717280 32 H 7.039820 8.459048 7.685551 10.041052 7.979468 33 H 5.485208 7.208774 7.030517 11.452484 8.019832 34 H 2.503648 4.249301 3.238409 7.107532 3.831384 35 H 2.116673 4.255869 4.324773 9.777414 5.690272 36 H 3.480404 1.076056 2.205487 6.594698 2.930946 37 H 4.819556 2.726488 2.720138 4.572629 2.154179 38 H 6.850000 5.056391 4.635802 2.664717 3.396907 39 H 6.159559 5.870824 4.619178 2.667142 3.396641 40 H 3.755860 4.023297 2.673797 4.583905 2.142620 41 H 4.855594 7.116030 6.287208 9.838417 6.944579 42 H 7.578585 9.968318 9.584856 13.950862 10.597862 43 H 6.467108 8.670229 8.595818 13.570310 9.808510 44 H 3.050653 4.666856 4.602594 9.546742 5.747204 45 H 2.621847 3.920342 3.444850 7.860540 4.307035 46 H 2.745747 4.790405 4.148542 8.479546 5.022497 47 H 2.700176 4.528981 4.396956 9.376825 5.560217 48 H 3.427233 5.715113 5.378399 10.156576 6.479542 21 22 23 24 25 21 C 0.000000 22 C 1.381194 0.000000 23 C 2.404696 1.398172 0.000000 24 C 2.780672 2.419161 1.396987 0.000000 25 C 2.407824 2.781466 2.405197 1.382456 0.000000 26 C 8.010445 9.054315 9.017918 7.917482 6.705572 27 C 8.711338 9.629386 9.397466 8.181058 7.086248 28 C 10.088220 11.011390 10.762530 9.527838 8.452543 29 C 10.816232 11.836507 11.716787 10.542349 9.389628 30 C 10.267551 11.381442 11.422414 10.346396 9.112526 31 C 8.909750 10.042610 10.138069 9.111321 7.850433 32 H 8.859766 9.422988 9.178468 8.326481 7.691834 33 H 8.965844 10.018741 10.224590 9.407369 8.281626 34 H 5.161859 6.039022 5.864706 4.735531 3.559321 35 H 6.795795 8.059339 8.379486 7.516665 6.144857 36 H 2.916148 4.237657 5.263257 5.278202 4.283540 37 H 1.081002 2.127648 3.379902 3.861484 3.391662 38 H 2.141451 1.080256 2.149756 3.396617 3.861688 39 H 3.860971 3.396955 2.148863 1.080315 2.142152 40 H 3.384470 3.861224 3.385783 2.138434 1.079798 41 H 8.297456 9.103386 8.738238 7.465183 6.468022 42 H 11.891431 12.903197 12.758014 11.564110 10.430522 43 H 10.972638 12.136856 12.263519 11.238039 9.974268 44 H 6.688000 7.863558 8.214875 7.471959 6.225758 45 H 5.276144 6.330550 6.569936 5.821123 4.657001 46 H 6.378086 7.351709 7.219050 6.058806 4.838047 47 H 6.761583 7.902699 8.040232 7.066821 5.765414 48 H 7.788483 8.875642 8.857915 7.737288 6.466779 26 27 28 29 30 26 C 0.000000 27 C 1.390842 0.000000 28 C 2.398655 1.382612 0.000000 29 C 2.816027 2.424465 1.382412 0.000000 30 C 2.437074 2.783414 2.377692 1.387731 0.000000 31 C 1.389658 2.373258 2.711950 2.385199 1.380110 32 H 5.183495 5.182825 5.782359 6.348297 6.342706 33 H 3.340233 4.224851 4.646628 4.370492 3.508217 34 H 3.183016 3.590407 4.972396 5.854282 5.615973 35 H 2.705437 3.936473 4.874055 4.942963 4.030480 36 H 7.235961 8.264002 9.534043 9.935010 9.104287 37 H 8.304163 9.142878 10.501393 11.113246 10.441439 38 H 10.027471 10.649618 12.032219 12.824565 12.320942 39 H 8.147575 8.229597 9.529076 10.638412 10.582149 40 H 5.892487 6.152796 7.500148 8.492529 8.311993 41 H 2.140567 1.078112 2.142557 3.396468 3.861432 42 H 3.895370 3.394929 2.139103 1.079619 2.158967 43 H 3.399962 3.862728 3.372343 2.159775 1.079916 44 H 2.887011 4.182730 5.160533 5.220507 4.249728 45 H 3.444928 4.433608 5.670267 6.125476 5.453000 46 H 3.359196 3.616846 4.722810 5.487931 5.324367 47 H 3.998256 4.617604 5.529446 5.916081 5.449248 48 H 2.664535 3.043429 3.800997 4.218034 3.951753 31 32 33 34 35 31 C 0.000000 32 H 5.784930 0.000000 33 H 2.897884 4.150035 0.000000 34 H 4.418031 5.319478 5.200115 0.000000 35 H 2.795797 7.020208 4.412448 3.510862 0.000000 36 H 7.755265 9.303783 8.052686 5.284451 5.196721 37 H 9.066045 9.275586 9.017856 5.699275 6.814713 38 H 10.967957 10.217467 10.811837 7.063278 8.930249 39 H 9.418726 8.366709 9.793683 5.001702 8.048081 40 H 7.106876 7.202987 7.770209 2.753733 5.593362 41 H 3.357589 5.080155 4.917389 3.149791 4.415068 42 H 3.376613 7.039595 5.143377 6.903032 5.941012 43 H 2.128565 7.028486 3.755587 6.533559 4.520532 44 H 2.960267 5.149506 2.562772 3.526835 2.457740 45 H 4.132077 4.662042 3.720875 2.376763 3.251341 46 H 4.351171 7.430384 6.361100 2.581157 3.053565 47 H 4.501217 8.586114 6.690164 3.872756 2.513857 48 H 3.199966 7.619239 5.749622 3.675952 2.478454 36 37 38 39 40 36 H 0.000000 37 H 2.283549 0.000000 38 H 4.694994 2.453450 0.000000 39 H 6.291097 4.941749 4.287088 0.000000 40 H 4.752808 4.282704 4.941461 2.469768 0.000000 41 H 8.189366 8.841149 10.147745 7.409384 5.483254 42 H 10.990030 12.191749 13.895897 11.621824 9.514005 43 H 9.595151 11.060898 13.042059 11.528043 9.220021 44 H 5.530415 6.675721 8.660015 8.024428 5.823791 45 H 4.820570 5.442151 7.169065 6.361059 4.323292 46 H 5.807044 6.822086 8.376476 6.278611 3.953131 47 H 5.430825 6.960013 8.834565 7.472845 5.096755 48 H 6.718929 8.081143 9.867294 7.989596 5.618349 41 42 43 44 45 41 H 0.000000 42 H 4.275929 0.000000 43 H 4.940800 2.519933 0.000000 44 H 4.640669 6.229934 4.702389 0.000000 45 H 4.474393 7.182397 6.118840 1.768791 0.000000 46 H 3.382040 6.440509 6.187223 4.648654 4.319711 47 H 4.731610 6.820510 6.074854 4.775410 4.899776 48 H 3.324441 5.108105 4.707144 4.427838 4.770880 46 47 48 46 H 0.000000 47 H 1.770494 0.000000 48 H 1.767592 1.767883 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393426 0.0703518 0.0656439 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.7056340922 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.6658115386 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65150.chk" B after Tr= -0.000006 0.000017 -0.000020 Rot= 1.000000 -0.000001 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3470 23. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 2729 376. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54787844 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 -0.000000266 0.000000528 -0.000000628 2 9 0.000000980 0.000001085 0.000000230 3 9 0.000000948 0.000000789 0.000000497 4 8 0.000000044 0.000000113 0.000000068 5 7 0.000001029 -0.000000340 0.000000675 6 7 0.000000485 -0.000000367 0.000000942 7 7 0.000001290 -0.000000202 0.000001234 8 7 -0.000000497 -0.000000047 -0.000000384 9 7 -0.000002131 -0.000002285 -0.000000545 10 6 0.000000935 -0.000000592 0.000001203 11 6 0.000001196 0.000000334 0.000001096 12 6 0.000000505 0.000000207 0.000000332 13 6 0.000000391 0.000000081 0.000000059 14 6 0.000000050 0.000000720 -0.000000226 15 6 -0.000000078 0.000000812 -0.000000605 16 6 -0.000000240 0.000000324 -0.000000462 17 6 -0.000000732 -0.000000030 -0.000000626 18 6 -0.000000678 -0.000000173 -0.000000537 19 6 -0.000001795 -0.000001921 -0.000000451 20 6 -0.000001019 -0.000000676 -0.000000470 21 6 -0.000001267 -0.000000942 -0.000000544 22 6 -0.000001605 -0.000001304 -0.000000561 23 6 -0.000001566 -0.000001548 -0.000000577 24 6 -0.000001296 -0.000001297 -0.000000455 25 6 -0.000001088 -0.000000794 -0.000000495 26 6 0.000000635 0.000000687 0.000000265 27 6 0.000000713 0.000000580 0.000000240 28 6 0.000001153 0.000000743 0.000000394 29 6 0.000001275 0.000001210 0.000000455 30 6 0.000001275 0.000001298 0.000000360 31 6 0.000000951 0.000000978 0.000000353 32 1 0.000000966 -0.000000823 0.000001378 33 1 0.000001229 0.000000394 0.000000925 34 1 -0.000000118 -0.000000177 0.000000005 35 1 0.000000322 0.000000909 -0.000000280 36 1 -0.000000852 0.000000007 -0.000000794 37 1 -0.000001172 -0.000000812 -0.000000606 38 1 -0.000001696 -0.000001522 -0.000000599 39 1 -0.000001392 -0.000001395 -0.000000433 40 1 -0.000000892 -0.000000657 -0.000000426 41 1 0.000000451 0.000000290 0.000000221 42 1 0.000001538 0.000001390 0.000000542 43 1 0.000001528 0.000001514 0.000000453 44 1 0.000000548 0.000000369 0.000000338 45 1 0.000000238 -0.000000131 0.000000311 46 1 -0.000000230 0.000000572 -0.000000561 47 1 -0.000000209 0.000001024 -0.000000833 48 1 0.000000143 0.000001078 -0.000000477 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002285 RMS 0.000000861 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 0.000000039 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= 2.41D-11 DEPred=-1.56D-11 R=-1.54D+00 Trust test=-1.54D+00 RLast= 1.14D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00173 0.00196 0.00310 0.00371 0.00691 Eigenvalues --- 0.00860 0.01142 0.01376 0.01700 0.01776 Eigenvalues --- 0.01839 0.01878 0.01945 0.02113 0.02127 Eigenvalues --- 0.02183 0.02194 0.02222 0.02231 0.02237 Eigenvalues --- 0.02247 0.02257 0.02267 0.02281 0.02296 Eigenvalues --- 0.02310 0.02319 0.02320 0.02335 0.02404 Eigenvalues --- 0.02503 0.02589 0.02658 0.03770 0.04565 Eigenvalues --- 0.04861 0.05001 0.05392 0.05463 0.05590 Eigenvalues --- 0.05706 0.06019 0.06601 0.06758 0.07133 Eigenvalues --- 0.07617 0.08081 0.08322 0.09526 0.12798 Eigenvalues --- 0.15292 0.15551 0.15887 0.15922 0.15996 Eigenvalues --- 0.16001 0.16001 0.16003 0.16006 0.16021 Eigenvalues --- 0.16031 0.16130 0.16233 0.16700 0.17182 Eigenvalues --- 0.19021 0.19625 0.20968 0.22059 0.22245 Eigenvalues --- 0.22712 0.23006 0.23139 0.23777 0.24111 Eigenvalues --- 0.24488 0.24647 0.24897 0.25001 0.25008 Eigenvalues --- 0.25607 0.25786 0.26023 0.26425 0.27438 Eigenvalues --- 0.29720 0.29863 0.30634 0.30965 0.32535 Eigenvalues --- 0.33769 0.34294 0.34803 0.34988 0.35047 Eigenvalues --- 0.35136 0.35329 0.35526 0.35894 0.35955 Eigenvalues --- 0.35992 0.36022 0.36034 0.36084 0.36179 Eigenvalues --- 0.36504 0.36575 0.36637 0.37341 0.38356 Eigenvalues --- 0.39233 0.41306 0.41933 0.42929 0.43212 Eigenvalues --- 0.43499 0.44250 0.46140 0.46472 0.47200 Eigenvalues --- 0.47266 0.47540 0.48007 0.48353 0.48635 Eigenvalues --- 0.48856 0.50051 0.51082 0.52332 0.52822 Eigenvalues --- 0.53079 0.53695 0.54955 0.56202 0.60955 Eigenvalues --- 0.64658 0.68365 1.29424 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 252 251 250 249 248 247 246 245 244 243 RFO step: Lambda=-3.02454580D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72891031D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004563 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27545 -0.00000 0.00000 -0.00000 -0.00000 3.27545 R2 3.23734 0.00000 0.00000 -0.00000 -0.00000 3.23734 R3 2.56532 -0.00000 0.00000 0.00000 0.00000 2.56532 R4 2.53478 -0.00000 0.00000 -0.00000 -0.00000 2.53478 R5 2.65006 -0.00000 0.00000 -0.00000 -0.00000 2.65006 R6 1.83392 0.00000 0.00000 0.00000 0.00000 1.83392 R7 2.54775 -0.00000 0.00000 -0.00000 -0.00000 2.54774 R8 2.54093 0.00000 0.00000 0.00000 0.00000 2.54093 R9 2.72097 0.00000 0.00000 0.00000 0.00000 2.72097 R10 2.49165 -0.00000 0.00000 0.00000 0.00000 2.49165 R11 2.56303 0.00000 0.00000 0.00000 0.00000 2.56303 R12 2.48691 -0.00000 0.00000 -0.00000 -0.00000 2.48691 R13 2.45779 0.00000 0.00000 -0.00000 -0.00000 2.45779 R14 2.60049 0.00000 0.00000 0.00000 0.00000 2.60049 R15 2.18994 -0.00000 0.00000 0.00000 0.00000 2.18994 R16 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R17 2.03596 0.00000 0.00000 0.00000 0.00000 2.03596 R18 2.92436 0.00000 0.00000 0.00000 0.00000 2.92436 R19 2.05397 0.00000 0.00000 0.00000 0.00000 2.05397 R20 2.05527 0.00000 0.00000 -0.00000 -0.00000 2.05527 R21 2.95011 0.00000 0.00000 -0.00000 -0.00000 2.95011 R22 2.86655 0.00000 0.00000 0.00000 0.00000 2.86655 R23 2.88940 0.00000 0.00000 0.00000 0.00000 2.88940 R24 2.83308 -0.00000 0.00000 0.00000 0.00000 2.83308 R25 2.06002 -0.00000 0.00000 0.00000 0.00000 2.06002 R26 2.05621 0.00000 0.00000 0.00000 0.00000 2.05621 R27 2.05719 -0.00000 0.00000 -0.00000 -0.00000 2.05719 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58350 0.00000 0.00000 0.00000 0.00000 2.58350 R30 2.03345 -0.00000 0.00000 -0.00000 -0.00000 2.03345 R31 2.77062 0.00000 0.00000 0.00000 0.00000 2.77062 R32 2.69818 0.00000 0.00000 0.00000 0.00000 2.69818 R33 2.64210 0.00000 0.00000 0.00000 0.00000 2.64210 R34 2.64100 0.00000 0.00000 0.00000 0.00000 2.64100 R35 2.61008 0.00000 0.00000 -0.00000 -0.00000 2.61008 R36 2.04280 -0.00000 0.00000 -0.00000 -0.00000 2.04280 R37 2.64216 0.00000 0.00000 0.00000 0.00000 2.64216 R38 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R39 2.63992 0.00000 0.00000 -0.00000 -0.00000 2.63992 R40 2.61246 0.00000 0.00000 0.00000 0.00000 2.61246 R41 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R42 2.04052 0.00000 0.00000 -0.00000 -0.00000 2.04052 R43 2.62831 0.00000 0.00000 0.00000 0.00000 2.62831 R44 2.62607 0.00000 0.00000 -0.00000 -0.00000 2.62607 R45 2.61276 -0.00000 0.00000 -0.00000 -0.00000 2.61276 R46 2.03734 -0.00000 0.00000 -0.00000 -0.00000 2.03734 R47 2.61238 0.00000 0.00000 0.00000 0.00000 2.61238 R48 2.62243 0.00000 0.00000 -0.00000 -0.00000 2.62243 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60803 0.00000 0.00000 0.00000 0.00000 2.60803 R51 2.04075 -0.00000 0.00000 -0.00000 -0.00000 2.04074 A1 1.56128 0.00000 0.00000 0.00000 0.00000 1.56128 A2 1.86094 0.00000 0.00000 -0.00000 -0.00000 1.86094 A3 1.91584 0.00000 0.00000 0.00000 0.00000 1.91584 A4 2.12337 0.00000 0.00000 0.00000 0.00000 2.12337 A5 2.24138 -0.00000 0.00000 -0.00000 -0.00000 2.24138 A6 1.78269 -0.00000 0.00000 0.00000 0.00000 1.78269 A7 1.78443 -0.00000 0.00000 -0.00000 -0.00000 1.78443 A8 1.95915 0.00000 0.00000 0.00000 0.00000 1.95915 A9 2.01394 0.00000 0.00000 0.00000 0.00000 2.01394 A10 2.12032 -0.00000 0.00000 0.00000 0.00000 2.12032 A11 2.14890 -0.00000 0.00000 -0.00000 -0.00000 2.14890 A12 1.92785 -0.00000 0.00000 -0.00000 -0.00000 1.92785 A13 2.13772 -0.00000 0.00000 -0.00000 -0.00000 2.13772 A14 2.21756 0.00000 0.00000 0.00000 0.00000 2.21756 A15 1.97336 0.00000 0.00000 0.00000 0.00000 1.97336 A16 1.88252 0.00000 0.00000 -0.00000 -0.00000 1.88252 A17 1.88178 -0.00000 0.00000 0.00000 0.00000 1.88178 A18 1.92858 0.00000 0.00000 -0.00000 -0.00000 1.92858 A19 1.89594 -0.00000 0.00000 0.00000 0.00000 1.89594 A20 1.90001 -0.00000 0.00000 -0.00000 -0.00000 1.90001 A21 1.91750 -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 0.000046 0.000004 NO Predicted change in Energy=-1.893523D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901162 8.086264 6.690728 2 9 0 -1.728360 11.014394 3.034137 3 9 0 2.309219 9.219930 -0.088464 4 8 0 1.183018 8.321547 4.465785 5 7 0 1.082118 11.276522 4.991510 6 7 0 2.353317 11.065645 5.388059 7 7 0 2.189133 12.999823 4.228909 8 7 0 -0.473194 7.322544 6.508631 9 7 0 3.562773 4.013031 12.045135 10 6 0 2.973067 12.125765 4.907887 11 6 0 1.006484 12.426889 4.299487 12 6 0 0.044198 10.308583 5.234528 13 6 0 0.064048 9.132847 4.228537 14 6 0 -1.251575 8.307423 4.386445 15 6 0 -1.243555 7.077589 3.477983 16 6 0 -1.419514 7.883122 5.814511 17 6 0 -2.169801 7.365878 8.062207 18 6 0 -0.873576 7.026024 7.791393 19 6 0 2.812872 4.526003 11.325773 20 6 0 0.072002 6.389153 8.713281 21 6 0 -0.186756 6.321711 10.085609 22 6 0 0.705702 5.710455 10.944434 23 6 0 1.886746 5.156843 10.440911 24 6 0 2.159087 5.225068 9.072428 25 6 0 1.257303 5.835985 8.221104 26 6 0 0.181198 9.636753 2.802573 27 6 0 1.215621 9.197564 1.983107 28 6 0 1.303574 9.659252 0.682828 29 6 0 0.394437 10.553038 0.148338 30 6 0 -0.638781 11.002672 0.958330 31 6 0 -0.723223 10.538862 2.255424 32 1 0 4.028644 12.277085 5.059642 33 1 0 0.081398 12.794393 3.887280 34 1 0 1.035044 7.887690 5.321167 35 1 0 -2.084298 8.956786 4.115802 36 1 0 -2.728261 7.215749 8.969665 37 1 0 -1.085770 6.764764 10.490630 38 1 0 0.501010 5.664359 12.004118 39 1 0 3.072651 4.797772 8.685260 40 1 0 1.460766 5.884274 7.161749 41 1 0 1.945475 8.504551 2.369594 42 1 0 0.500677 10.889589 -0.871967 43 1 0 -1.373821 11.708004 0.599942 44 1 0 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6.228004 9.483278 5.008887 5.941153 18 C 2.539031 6.266517 8.776990 4.119178 5.452597 19 C 8.173694 11.466178 12.351980 8.007623 9.417425 20 C 3.976255 7.542336 9.512578 4.796846 6.225616 21 C 4.691147 8.609360 10.869283 6.120298 7.218728 22 C 6.062009 9.830017 11.688136 7.001324 8.158438 23 C 6.750514 10.111389 11.294020 6.797994 8.233703 24 C 6.282121 9.224397 9.995168 5.635783 7.377929 25 C 4.969772 7.914211 9.033633 4.503994 6.329330 26 C 5.198338 2.365994 3.613904 2.345141 2.879574 27 C 6.351739 3.615600 2.342618 2.632899 3.659287 28 C 7.499930 4.069114 1.341349 4.014318 4.607532 29 C 7.729736 3.612056 2.345132 4.923592 4.944962 30 C 6.817932 2.344418 3.600646 4.775942 4.393522 31 C 5.516392 1.357507 4.053282 3.665506 3.359995 32 H 8.261091 6.232187 6.229415 4.908822 3.112520 33 H 6.238706 2.677960 5.791935 4.642691 2.127133 34 H 4.172390 4.758486 5.715111 0.970468 3.405154 35 H 2.838190 2.351689 6.086713 3.346844 4.021720 36 H 2.445658 7.117584 10.556640 6.066781 6.843580 37 H 4.413758 8.606484 11.378533 6.623423 7.436130 38 H 6.758144 10.679585 12.733508 8.021986 9.000596 39 H 7.104842 9.676326 9.854772 5.813061 7.718822 40 H 4.908873 7.316136 8.025712 3.644951 5.824917 41 H 6.506693 4.498666 2.585754 2.238045 3.911989 42 H 8.753599 4.499093 2.583111 5.962552 5.904927 43 H 7.248962 2.555797 4.497688 5.740231 5.050117 44 H 3.702383 2.318732 6.393023 3.345339 2.052953 45 H 3.616404 3.891723 6.706950 2.579131 2.052930 46 H 4.228215 4.803658 5.417882 2.552692 5.201494 47 H 3.541140 4.577944 6.408558 3.896052 5.934569 48 H 4.646234 3.727225 4.683931 3.257790 5.184091 6 7 8 9 10 6 N 0.000000 7 N 2.260892 0.000000 8 N 4.822412 6.672078 0.000000 9 N 9.773372 11.989275 7.608861 0.000000 10 C 1.318526 1.356297 6.124544 10.821484 0.000000 11 C 2.202711 1.316014 5.755355 11.718476 2.080451 12 C 2.434902 3.585358 3.287471 9.919612 3.462243 13 C 3.212624 4.412425 2.960517 9.977614 4.228649 14 C 4.648254 5.820817 2.465672 10.013754 5.718325 15 C 5.700041 6.886225 3.136605 10.290208 6.731167 16 C 4.954248 6.458878 1.300604 8.866874 6.173877 17 C 6.426347 8.089241 2.300858 7.743881 7.684748 18 C 5.701525 7.599852 1.376120 6.844971 7.008468 19 C 8.845030 11.070689 6.467127 1.158867 9.948433 20 C 6.175037 8.263946 2.455389 5.378911 7.470336 21 C 7.143098 9.194725 3.725383 4.819617 8.395257 22 C 7.890881 10.021664 4.864666 3.500806 9.095992 23 C 7.788642 10.009633 5.071726 2.586678 8.964392 24 C 6.908302 9.160098 4.231000 3.503763 8.100962 25 C 6.047870 8.253879 2.852550 4.823024 7.313179 26 C 3.666684 4.168510 4.417994 11.335178 4.292093 27 C 4.046947 4.522005 5.181522 11.559970 4.496367 28 C 5.021862 4.951597 6.523580 12.887428 5.169334 29 C 5.617353 5.085149 7.186251 13.940725 5.637030 30 C 5.345944 4.762604 6.661577 13.763189 5.468619 31 C 4.422216 4.293342 5.338257 12.521767 4.818338 32 H 2.093362 2.143891 6.849350 10.830915 1.077111 33 H 3.225294 2.145101 6.092634 12.481301 3.138543 34 H 3.441179 5.353397 2.001060 8.161748 4.678463 35 H 5.075268 5.883974 3.315424 10.918078 6.020529 36 H 7.312458 8.950478 3.339673 7.700196 8.550523 37 H 7.507405 9.423912 4.067269 5.621162 8.739652 38 H 8.739403 10.821861 5.822287 3.478930 9.910466 39 H 7.118652 9.376210 4.866745 3.484938 8.244874 40 H 5.548805 7.730661 2.497076 5.636261 6.806113 41 H 3.979531 4.870718 4.937483 10.789138 4.540052 42 H 6.530789 5.772600 8.255027 14.950418 6.406837 43 H 6.101659 5.247174 7.413231 14.648378 6.134195 44 H 3.278208 3.907050 3.767484 10.646623 4.105195 45 H 2.596551 4.192450 2.685308 8.939460 3.798379 46 H 5.619704 7.053531 2.930213 9.537927 6.699494 47 H 6.658082 7.845085 3.443728 10.479593 7.723106 48 H 5.901778 6.797168 4.136768 11.234263 6.777469 11 12 13 14 15 11 C 0.000000 12 C 2.507492 0.000000 13 C 3.426942 1.547504 0.000000 14 C 4.698552 2.530397 1.561129 0.000000 15 C 5.861106 3.896547 2.548969 1.529006 0.000000 16 C 5.369040 2.891659 2.505610 1.499202 2.477742 17 C 7.061210 4.642959 4.775907 3.903956 4.685739 18 C 6.700550 4.260875 4.244029 3.657668 4.329556 19 C 10.726404 8.843475 8.896618 8.886683 9.195271 20 C 7.537181 5.240651 5.257457 4.914583 5.441781 21 C 8.495660 6.283429 6.501591 6.128406 6.734159 22 C 9.452846 7.360938 7.564904 7.320000 7.836872 23 C 9.557485 7.552604 7.597659 7.512108 7.872129 24 C 8.716403 6.711509 6.566826 6.564446 6.804970 25 C 7.673462 5.513202 5.313544 5.206446 5.503914 26 C 3.272111 2.526763 1.516911 2.515673 3.005898 27 C 3.979686 3.630198 2.524335 3.557449 3.574423 28 C 4.563803 4.767140 3.792832 4.698191 4.578836 29 C 4.595427 5.104092 4.332911 5.070867 5.084122 30 C 3.987308 4.385669 3.832032 4.403619 4.703263 31 C 3.276389 3.084967 2.547518 3.130451 3.707534 32 H 3.119892 4.447628 5.127864 6.640189 7.571822 33 H 1.077384 2.827669 3.677455 4.707322 5.882590 34 H 4.652846 2.617251 1.920180 2.505694 3.040659 35 H 4.650622 2.758513 2.158494 1.090114 2.155236 36 H 7.931889 5.586000 5.826710 4.937435 5.690520 37 H 8.646817 6.439106 6.792916 6.298282 7.021394 38 H 10.263950 8.222217 8.525316 8.251441 8.816786 39 H 9.039219 7.172734 6.907022 7.035367 7.137432 40 H 7.155749 5.029449 4.594321 4.575014 4.723080 41 H 4.471122 3.882941 2.718491 3.785192 3.665332 42 H 5.418770 6.151035 5.412202 6.114644 6.041172 43 H 4.457496 5.044655 4.676067 5.090825 5.453516 44 H 2.653065 1.086915 2.180420 2.667932 4.137288 45 H 3.279072 1.087603 2.157068 2.840150 4.205572 46 H 6.161889 4.167622 2.765954 2.155793 1.088097 47 H 6.755830 4.689157 3.499580 2.165697 1.088619 48 H 5.811350 4.236014 2.803076 2.164681 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.425409 0.000000 18 C 2.222775 1.367128 0.000000 19 C 7.717341 6.598695 5.686110 0.000000 20 C 3.586005 2.530527 1.466151 4.220049 0.000000 21 C 4.711685 3.019422 2.496238 3.709493 1.398137 22 C 5.962646 4.395017 3.763842 2.447144 2.416661 23 C 6.306150 5.195540 4.258304 1.427813 2.792237 24 C 5.521382 4.933850 3.752537 2.448202 2.416610 25 C 4.140991 3.756442 2.478203 3.711444 1.397559 26 C 3.835267 6.192562 5.728594 10.280585 6.745021 27 C 4.832324 7.195250 6.543433 10.566934 7.381753 28 C 6.074867 8.472256 7.887050 11.912199 8.757767 29 C 6.521072 8.908570 8.512577 12.927066 9.528911 30 C 5.824400 8.126215 7.909464 12.702166 9.051466 31 C 4.494983 6.773415 6.558170 11.442450 7.717278 32 H 7.039827 8.459082 7.685562 10.041004 7.979464 33 H 5.485211 7.208792 7.030515 11.452441 8.019817 34 H 2.503650 4.249307 3.238412 7.107524 3.831383 35 H 2.116673 4.255868 4.324773 9.777412 5.690271 36 H 3.480403 1.076056 2.205488 6.594705 2.930950 37 H 4.819564 2.726481 2.720140 4.572628 2.154180 38 H 6.850004 5.056388 4.635803 2.664717 3.396908 39 H 6.159556 5.870831 4.619178 2.667143 3.396641 40 H 3.755856 4.023306 2.673798 4.583905 2.142620 41 H 4.855593 7.116032 6.287209 9.838413 6.944579 42 H 7.578586 9.968323 9.584859 13.950854 10.597862 43 H 6.467112 8.670239 8.595821 13.570298 9.808509 44 H 3.050657 4.666877 4.602595 9.546711 5.747193 45 H 2.621854 3.920371 3.444854 7.860505 4.307024 46 H 2.745752 4.790405 4.148558 8.479587 5.022524 47 H 2.700171 4.528959 4.396955 9.376854 5.560227 48 H 3.427233 5.715104 5.378406 10.156608 6.479558 21 22 23 24 25 21 C 0.000000 22 C 1.381194 0.000000 23 C 2.404696 1.398172 0.000000 24 C 2.780672 2.419160 1.396987 0.000000 25 C 2.407823 2.781465 2.405197 1.382456 0.000000 26 C 8.010463 9.054327 9.017910 7.917455 6.705545 27 C 8.711357 9.629400 9.397462 8.181034 7.086224 28 C 10.088238 11.011404 10.762526 9.527815 8.452521 29 C 10.816250 11.836520 11.716781 10.542325 9.389605 30 C 10.267568 11.381454 11.422406 10.346369 9.112502 31 C 8.909767 10.042621 10.138060 9.111292 7.850406 32 H 8.859820 9.423023 9.178433 8.326382 7.691745 33 H 8.965868 10.018751 10.224555 9.407296 8.281559 34 H 5.161878 6.039036 5.864699 4.735502 3.559287 35 H 6.795799 8.059342 8.379484 7.516659 6.144852 36 H 2.916142 4.237656 5.263263 5.278213 4.283551 37 H 1.081002 2.127646 3.379901 3.861484 3.391662 38 H 2.141451 1.080256 2.149756 3.396617 3.861687 39 H 3.860971 3.396955 2.148863 1.080315 2.142152 40 H 3.384470 3.861223 3.385782 2.138433 1.079797 41 H 8.297475 9.103401 8.738236 7.465161 6.467998 42 H 11.891449 12.903210 12.758009 11.564087 10.430501 43 H 10.972655 12.136867 12.263510 11.238011 9.974243 44 H 6.688021 7.863566 8.214849 7.471903 6.225704 45 H 5.276174 6.330564 6.569906 5.821055 4.656932 46 H 6.378102 7.351732 7.219088 6.058857 4.838096 47 H 6.761573 7.902698 8.040256 7.066866 5.765458 48 H 7.788492 8.875657 8.857943 7.737326 6.466814 26 27 28 29 30 26 C 0.000000 27 C 1.390843 0.000000 28 C 2.398656 1.382612 0.000000 29 C 2.816027 2.424465 1.382412 0.000000 30 C 2.437074 2.783414 2.377692 1.387731 0.000000 31 C 1.389658 2.373258 2.711950 2.385199 1.380110 32 H 5.183488 5.182819 5.782349 6.348283 6.342693 33 H 3.340245 4.224869 4.646647 4.370509 3.508229 34 H 3.183017 3.590408 4.972397 5.854282 5.615973 35 H 2.705438 3.936474 4.874057 4.942966 4.030484 36 H 7.235969 8.264006 9.534048 9.935016 9.104296 37 H 8.304201 9.142914 10.501428 11.113282 10.441476 38 H 10.027494 10.649642 12.032243 12.824588 12.320964 39 H 8.147530 8.229556 9.529037 10.638372 10.582106 40 H 5.892437 6.152749 7.500106 8.492488 8.311950 41 H 2.140567 1.078112 2.142557 3.396468 3.861432 42 H 3.895370 3.394929 2.139103 1.079619 2.158967 43 H 3.399962 3.862727 3.372343 2.159775 1.079916 44 H 2.887011 4.182731 5.160535 5.220509 4.249729 45 H 3.444928 4.433607 5.670266 6.125476 5.452999 46 H 3.359185 3.616831 4.722794 5.487916 5.324354 47 H 3.998258 4.617603 5.529447 5.916084 5.449252 48 H 2.664537 3.043434 3.801000 4.218032 3.951748 31 32 33 34 35 31 C 0.000000 32 H 5.784919 0.000000 33 H 2.897893 4.150035 0.000000 34 H 4.418031 5.319476 5.200116 0.000000 35 H 2.795799 7.020205 4.412447 3.510863 0.000000 36 H 7.755275 9.303825 8.052707 5.284458 5.196719 37 H 9.066084 9.275696 9.017923 5.699312 6.814723 38 H 10.967979 10.217539 10.811869 7.063301 8.930253 39 H 9.418682 8.366550 9.793577 5.001655 8.048072 40 H 7.106829 7.202839 7.770106 2.753663 5.593353 41 H 3.357589 5.080154 4.917407 3.149792 4.415068 42 H 3.376613 7.039580 5.143394 6.903033 5.941015 43 H 2.128566 7.028470 3.755594 6.533559 4.520536 44 H 2.960268 5.149506 2.562767 3.526830 2.457737 45 H 4.132077 4.662043 3.720871 2.376757 3.251341 46 H 4.351161 7.430380 6.361101 2.581168 3.053565 47 H 4.501221 8.586113 6.690169 3.872760 2.513861 48 H 3.199962 7.619243 5.749627 3.675968 2.478450 36 37 38 39 40 36 H 0.000000 37 H 2.283527 0.000000 38 H 4.694987 2.453448 0.000000 39 H 6.291111 4.941749 4.287088 0.000000 40 H 4.752824 4.282705 4.941461 2.469766 0.000000 41 H 8.189369 8.841184 10.147770 7.409344 5.483206 42 H 10.990035 12.191785 13.895920 11.621785 9.513966 43 H 9.595162 11.060936 13.042080 11.528000 9.219980 44 H 5.530439 6.675778 8.660041 8.024348 5.823708 45 H 4.820602 5.442224 7.169099 6.360962 4.323183 46 H 5.807042 6.822092 8.376493 6.278671 3.953198 47 H 5.430800 6.959982 8.834553 7.472906 5.096825 48 H 6.718916 8.081143 9.867304 7.989644 5.618396 41 42 43 44 45 41 H 0.000000 42 H 4.275929 0.000000 43 H 4.940800 2.519933 0.000000 44 H 4.640670 6.229936 4.702391 0.000000 45 H 4.474393 7.182396 6.118840 1.768791 0.000000 46 H 3.382025 6.440493 6.187212 4.648652 4.319715 47 H 4.731608 6.820513 6.074859 4.775410 4.899778 48 H 3.324450 5.108103 4.707137 4.427836 4.770884 46 47 48 46 H 0.000000 47 H 1.770494 0.000000 48 H 1.767593 1.767883 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393420 0.0703520 0.0656438 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.7056067820 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.6657842349 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65150.chk" B after Tr= -0.000007 -0.000018 0.000022 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 1364 822. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 1270 227. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54787844 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 -0.000000293 0.000000519 -0.000000563 2 9 0.000000985 0.000001032 0.000000272 3 9 0.000001085 0.000000733 0.000000402 4 8 0.000000146 -0.000000064 0.000000083 5 7 0.000000442 0.000000231 0.000000804 6 7 0.000000837 -0.000000645 0.000000784 7 7 0.000001219 -0.000000162 0.000001357 8 7 -0.000000433 -0.000000041 -0.000000352 9 7 -0.000002084 -0.000002269 -0.000000509 10 6 0.000001033 -0.000000448 0.000001248 11 6 0.000001122 -0.000000125 0.000000811 12 6 0.000000397 -0.000000005 0.000000384 13 6 0.000000310 0.000000624 0.000000120 14 6 0.000000177 0.000000546 -0.000000330 15 6 -0.000000025 0.000000861 -0.000000529 16 6 -0.000000227 0.000000411 -0.000000428 17 6 -0.000000578 0.000000066 -0.000000654 18 6 -0.000000783 -0.000000289 -0.000000439 19 6 -0.000001913 -0.000001999 -0.000000568 20 6 -0.000001024 -0.000000651 -0.000000589 21 6 -0.000001198 -0.000000894 -0.000000631 22 6 -0.000001439 -0.000001338 -0.000000591 23 6 -0.000001649 -0.000001419 -0.000000515 24 6 -0.000001432 -0.000001238 -0.000000500 25 6 -0.000001093 -0.000000910 -0.000000391 26 6 0.000000689 0.000000605 0.000000190 27 6 0.000000674 0.000000560 0.000000312 28 6 0.000000805 0.000000953 0.000000441 29 6 0.000001344 0.000001153 0.000000477 30 6 0.000001333 0.000001196 0.000000457 31 6 0.000001021 0.000000976 0.000000236 32 1 0.000001010 -0.000000816 0.000001426 33 1 0.000001388 0.000000415 0.000000939 34 1 -0.000000152 -0.000000125 -0.000000059 35 1 0.000000291 0.000000900 -0.000000255 36 1 -0.000000846 -0.000000065 -0.000000730 37 1 -0.000001217 -0.000000739 -0.000000605 38 1 -0.000001682 -0.000001505 -0.000000641 39 1 -0.000001426 -0.000001420 -0.000000413 40 1 -0.000000921 -0.000000674 -0.000000442 41 1 0.000000476 0.000000303 0.000000252 42 1 0.000001538 0.000001378 0.000000586 43 1 0.000001513 0.000001516 0.000000467 44 1 0.000000666 0.000000367 0.000000322 45 1 0.000000226 -0.000000143 0.000000280 46 1 -0.000000268 0.000000572 -0.000000589 47 1 -0.000000245 0.000001027 -0.000000832 48 1 0.000000202 0.000001040 -0.000000494 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002269 RMS 0.000000862 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000213 RMS 0.000000047 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= -6.82D-12 DEPred=-1.89D-11 R= 3.60D-01 Trust test= 3.60D-01 RLast= 1.31D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 Eigenvalues --- 0.00173 0.00196 0.00310 0.00371 0.00691 Eigenvalues --- 0.00860 0.01142 0.01376 0.01700 0.01776 Eigenvalues --- 0.01839 0.01878 0.01945 0.02113 0.02127 Eigenvalues --- 0.02183 0.02194 0.02222 0.02231 0.02237 Eigenvalues --- 0.02247 0.02257 0.02267 0.02281 0.02296 Eigenvalues --- 0.02310 0.02319 0.02320 0.02335 0.02404 Eigenvalues --- 0.02503 0.02589 0.02658 0.03770 0.04565 Eigenvalues --- 0.04861 0.05001 0.05392 0.05463 0.05590 Eigenvalues --- 0.05706 0.06019 0.06601 0.06758 0.07133 Eigenvalues --- 0.07617 0.08081 0.08322 0.09526 0.12798 Eigenvalues --- 0.15292 0.15551 0.15887 0.15922 0.15996 Eigenvalues --- 0.16001 0.16001 0.16003 0.16006 0.16021 Eigenvalues --- 0.16031 0.16130 0.16233 0.16700 0.17182 Eigenvalues --- 0.19021 0.19625 0.20968 0.22059 0.22245 Eigenvalues --- 0.22712 0.23006 0.23139 0.23777 0.24111 Eigenvalues --- 0.24488 0.24647 0.24897 0.25001 0.25008 Eigenvalues --- 0.25607 0.25786 0.26023 0.26425 0.27438 Eigenvalues --- 0.29720 0.29863 0.30634 0.30965 0.32535 Eigenvalues --- 0.33769 0.34294 0.34803 0.34988 0.35047 Eigenvalues --- 0.35136 0.35329 0.35526 0.35894 0.35955 Eigenvalues --- 0.35992 0.36022 0.36034 0.36084 0.36179 Eigenvalues --- 0.36504 0.36575 0.36637 0.37341 0.38356 Eigenvalues --- 0.39233 0.41306 0.41933 0.42929 0.43212 Eigenvalues --- 0.43499 0.44250 0.46140 0.46472 0.47200 Eigenvalues --- 0.47266 0.47540 0.48007 0.48353 0.48635 Eigenvalues --- 0.48856 0.50051 0.51082 0.52332 0.52822 Eigenvalues --- 0.53079 0.53695 0.54955 0.56202 0.60955 Eigenvalues --- 0.64658 0.68365 1.29424 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 253 252 251 250 249 248 247 246 245 244 RFO step: Lambda=-5.30118838D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.41087 0.58913 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002694 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27545 0.00000 0.00000 -0.00000 0.00000 3.27545 R2 3.23734 0.00000 0.00000 0.00000 0.00000 3.23734 R3 2.56532 0.00000 -0.00000 0.00000 -0.00000 2.56532 R4 2.53478 0.00000 0.00000 -0.00000 0.00000 2.53478 R5 2.65006 0.00000 0.00000 -0.00000 0.00000 2.65006 R6 1.83392 -0.00000 -0.00000 0.00000 -0.00000 1.83392 R7 2.54774 0.00000 0.00000 -0.00000 0.00000 2.54775 R8 2.54093 -0.00000 -0.00000 0.00000 -0.00000 2.54093 R9 2.72097 0.00000 -0.00000 0.00000 0.00000 2.72097 R10 2.49165 0.00000 -0.00000 0.00000 -0.00000 2.49165 R11 2.56303 0.00000 -0.00000 0.00000 -0.00000 2.56303 R12 2.48691 -0.00000 0.00000 -0.00000 0.00000 2.48691 R13 2.45779 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0.00048 -0.00000 -0.00000 -0.00000 -0.00000 0.00048 D98 -3.13370 0.00000 0.00000 -0.00000 0.00000 -3.13370 D99 3.13957 -0.00000 -0.00000 -0.00000 -0.00000 3.13957 D100 0.00539 0.00000 -0.00000 -0.00000 -0.00000 0.00539 D101 3.13400 0.00000 -0.00000 0.00000 -0.00000 3.13400 D102 -0.01415 -0.00000 -0.00000 0.00000 -0.00000 -0.01415 D103 -0.00351 0.00000 -0.00000 0.00000 -0.00000 -0.00351 D104 3.13152 -0.00000 -0.00000 0.00000 -0.00000 3.13152 D105 0.03077 -0.00000 0.00000 -0.00000 0.00000 0.03077 D106 -3.13430 -0.00000 0.00000 -0.00000 0.00000 -3.13430 D107 -3.11499 -0.00000 0.00000 0.00000 0.00000 -3.11498 D108 0.00313 0.00000 0.00000 0.00000 0.00000 0.00313 D109 -3.14026 -0.00000 -0.00000 -0.00000 -0.00000 -3.14026 D110 -0.00066 -0.00000 0.00000 -0.00000 0.00000 -0.00066 D111 0.00795 0.00000 0.00000 -0.00000 0.00000 0.00795 D112 -3.13564 0.00000 0.00000 -0.00000 0.00000 -3.13564 D113 -3.13826 0.00000 0.00000 -0.00000 0.00000 -3.13826 D114 -0.00363 0.00000 0.00000 0.00000 0.00000 -0.00363 D115 0.00534 -0.00000 -0.00000 0.00000 -0.00000 0.00534 D116 3.13996 -0.00000 -0.00000 0.00000 -0.00000 3.13996 D117 -0.00564 0.00000 0.00000 0.00000 0.00000 -0.00564 D118 3.13151 0.00000 -0.00000 0.00000 -0.00000 3.13151 D119 -3.14016 0.00000 0.00000 -0.00000 0.00000 -3.14016 D120 -0.00302 0.00000 0.00000 -0.00000 -0.00000 -0.00302 D121 3.11986 0.00000 -0.00000 -0.00000 -0.00000 3.11986 D122 0.00151 -0.00000 -0.00000 -0.00000 -0.00000 0.00151 D123 -0.01739 0.00000 -0.00000 -0.00000 -0.00000 -0.01739 D124 -3.13574 -0.00000 0.00000 -0.00000 -0.00000 -3.13574 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000170 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-2.465030D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901151 8.086280 6.690732 2 9 0 -1.728368 11.014383 3.034131 3 9 0 2.309232 9.219944 -0.088457 4 8 0 1.183024 8.321557 4.465789 5 7 0 1.082105 11.276532 4.991512 6 7 0 2.353303 11.065663 5.388067 7 7 0 2.189113 12.999837 4.228909 8 7 0 -0.473191 7.322538 6.508629 9 7 0 3.562760 4.013001 12.045128 10 6 0 2.973049 12.125786 4.907894 11 6 0 1.006467 12.426896 4.299483 12 6 0 0.044189 10.308587 5.234527 13 6 0 0.064050 9.132850 4.228537 14 6 0 -1.251568 8.307418 4.386443 15 6 0 -1.243537 7.077581 3.477985 16 6 0 -1.419509 7.883121 5.814510 17 6 0 -2.169791 7.365894 8.062212 18 6 0 -0.873570 7.026029 7.791394 19 6 0 2.812863 4.525979 11.325768 20 6 0 0.072005 6.389152 8.713280 21 6 0 -0.186732 6.321749 10.085614 22 6 0 0.705721 5.710485 10.944438 23 6 0 1.886740 5.156827 10.440908 24 6 0 2.159061 5.225015 9.072418 25 6 0 1.257282 5.835939 8.221096 26 6 0 0.181200 9.636755 2.802573 27 6 0 1.215629 9.197572 1.983110 28 6 0 1.303582 9.659259 0.682832 29 6 0 0.394440 10.553039 0.148338 30 6 0 -0.638784 11.002666 0.958326 31 6 0 -0.723225 10.538857 2.255421 32 1 0 4.028624 12.277113 5.059654 33 1 0 0.081381 12.794392 3.887271 34 1 0 1.035049 7.887697 5.321170 35 1 0 -2.084295 8.956774 4.115794 36 1 0 -2.728249 7.215771 8.969672 37 1 0 -1.085726 6.764840 10.490639 38 1 0 0.501046 5.664420 12.004127 39 1 0 3.072606 4.797682 8.685246 40 1 0 1.460728 5.884198 7.161736 41 1 0 1.945487 8.504565 2.369600 42 1 0 0.500681 10.889589 -0.871968 43 1 0 -1.373827 11.707992 0.599936 44 1 0 -0.910518 10.826672 5.195705 45 1 0 0.187959 9.910931 6.236566 46 1 0 -0.383984 6.452760 3.711916 47 1 0 -2.151518 6.493597 3.618075 48 1 0 -1.181188 7.376830 2.433267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829073 0.000000 3 F 8.625004 5.410432 0.000000 4 O 4.656846 4.216297 4.776673 0.000000 5 N 5.378791 3.434941 5.616181 3.003073 0.000000 6 N 6.179236 4.712078 5.779354 3.122542 1.348209 7 N 7.490955 4.551503 5.739484 4.791099 2.185591 8 N 2.551755 5.222770 7.406995 2.813234 4.511614 9 N 9.329700 12.578293 13.263012 9.037322 10.424300 10 C 7.348629 5.181653 5.817912 4.227505 2.074583 11 C 6.310982 3.328007 5.588896 4.112497 1.344604 12 C 3.966637 2.912362 5.886402 2.415820 1.439876 13 C 3.993761 2.859988 4.866710 1.402351 2.492778 14 C 2.842495 3.063290 5.791091 2.435926 3.824628 15 C 3.753253 3.991301 5.470959 2.900247 5.032948 16 C 1.733293 4.198893 7.108841 2.963858 4.295421 17 C 1.713126 6.227995 9.483277 5.008884 5.941137 18 C 2.539030 6.266514 8.776989 4.119177 5.452594 19 C 8.173693 11.466185 12.351983 8.007627 9.417446 20 C 3.976255 7.542337 9.512578 4.796846 6.225620 21 C 4.691147 8.609348 10.869273 6.120285 7.218704 22 C 6.062009 9.830010 11.688127 7.001315 8.158423 23 C 6.750512 10.111395 11.294022 6.797998 8.233719 24 C 6.282119 9.224414 9.995181 5.635801 7.377974 25 C 4.969770 7.914227 9.033646 4.504014 6.329372 26 C 5.198332 2.365994 3.613904 2.345141 2.879575 27 C 6.351736 3.615600 2.342618 2.632899 3.659288 28 C 7.499928 4.069113 1.341349 4.014318 4.607532 29 C 7.729731 3.612056 2.345132 4.923592 4.944963 30 C 6.817925 2.344418 3.600646 4.775942 4.393524 31 C 5.516383 1.357507 4.053282 3.665506 3.359996 32 H 8.261070 6.232190 6.229418 4.908822 3.112520 33 H 6.238687 2.677960 5.791927 4.642688 2.127133 34 H 4.172386 4.758486 5.715111 0.970468 3.405157 35 H 2.838190 2.351688 6.086712 3.346844 4.021722 36 H 2.445659 7.117575 10.556639 6.066777 6.843561 37 H 4.413759 8.606458 11.378513 6.623399 7.436078 38 H 6.758144 10.679570 12.733494 8.021970 9.000566 39 H 7.104839 9.676354 9.854795 5.813091 7.718890 40 H 4.908870 7.316164 8.025737 3.644992 5.824989 41 H 6.506692 4.498666 2.585754 2.238046 3.911988 42 H 8.753595 4.499093 2.583111 5.962552 5.904928 43 H 7.248953 2.555797 4.497688 5.740231 5.050119 44 H 3.702361 2.318732 6.393022 3.345339 2.052953 45 H 3.616382 3.891722 6.706950 2.579131 2.052930 46 H 4.228222 4.803662 5.417892 2.552693 5.201496 47 H 3.541160 4.577942 6.408559 3.896053 5.934569 48 H 4.646246 3.727229 4.683929 3.257784 5.184090 6 7 8 9 10 6 N 0.000000 7 N 2.260892 0.000000 8 N 4.822418 6.672084 0.000000 9 N 9.773397 11.989304 7.608861 0.000000 10 C 1.318526 1.356297 6.124550 10.821513 0.000000 11 C 2.202711 1.316014 5.755361 11.718501 2.080451 12 C 2.434902 3.585358 3.287477 9.919628 3.462243 13 C 3.212625 4.412423 2.960519 9.977621 4.228649 14 C 4.648254 5.820816 2.465671 10.013752 5.718325 15 C 5.700041 6.886225 3.136597 10.290194 6.731167 16 C 4.954245 6.458875 1.300605 8.866873 6.173875 17 C 6.426330 8.089225 2.300858 7.743879 7.684731 18 C 5.701521 7.599849 1.376120 6.844970 7.008464 19 C 8.845053 11.070715 6.467126 1.158867 9.948458 20 C 6.175040 8.263951 2.455389 5.378910 7.470341 21 C 7.143070 9.194699 3.725380 4.819617 8.395227 22 C 7.890863 10.021648 4.864664 3.500806 9.095973 23 C 7.788660 10.009653 5.071725 2.586678 8.964412 24 C 6.908354 9.160150 4.231002 3.503763 8.101017 25 C 6.047920 8.253926 2.852553 4.823024 7.313230 26 C 3.666686 4.168509 4.417995 11.335184 4.292094 27 C 4.046949 4.522002 5.181524 11.559974 4.496368 28 C 5.021865 4.951595 6.523581 12.887432 5.169336 29 C 5.617356 5.085148 7.186252 13.940730 5.637033 30 C 5.345948 4.762605 6.661578 13.763196 5.468622 31 C 4.422219 4.293343 5.338258 12.521774 4.818340 32 H 2.093362 2.143891 6.849356 10.830947 1.077111 33 H 3.225294 2.145101 6.092640 12.481325 3.138543 34 H 3.441183 5.353398 2.001062 8.161753 4.678466 35 H 5.075270 5.883975 3.315424 10.918079 6.020530 36 H 7.312437 8.950458 3.339673 7.700192 8.550502 37 H 7.507346 9.423853 4.067263 5.621163 8.739590 38 H 8.739367 10.821826 5.822284 3.478930 9.910427 39 H 7.118733 9.376291 4.866748 3.484937 8.244962 40 H 5.548889 7.730739 2.497081 5.636261 6.806198 41 H 3.979532 4.870713 4.937484 10.789141 4.540051 42 H 6.530792 5.772599 8.255028 14.950423 6.406840 43 H 6.101662 5.247175 7.413232 14.648386 6.134198 44 H 3.278208 3.907051 3.767490 10.646639 4.105195 45 H 2.596550 4.192450 2.685315 8.939478 3.798378 46 H 5.619706 7.053533 2.930200 9.537905 6.699497 47 H 6.658083 7.845084 3.443723 10.479578 7.723106 48 H 5.901776 6.797166 4.136760 11.234245 6.777466 11 12 13 14 15 11 C 0.000000 12 C 2.507492 0.000000 13 C 3.426940 1.547503 0.000000 14 C 4.698551 2.530397 1.561129 0.000000 15 C 5.861104 3.896547 2.548969 1.529006 0.000000 16 C 5.369037 2.891656 2.505609 1.499202 2.477742 17 C 7.061195 4.642946 4.775902 3.903956 4.685745 18 C 6.700548 4.260873 4.244028 3.657667 4.329553 19 C 10.726426 8.843490 8.896624 8.886681 9.195256 20 C 7.537186 5.240655 5.257458 4.914581 5.441774 21 C 8.495637 6.283410 6.501579 6.128401 6.734157 22 C 9.452832 7.360927 7.564896 7.319996 7.836867 23 C 9.557503 7.552616 7.597664 7.512106 7.872117 24 C 8.716448 6.711542 6.566844 6.564447 6.804951 25 C 7.673504 5.513235 5.313563 5.206448 5.503896 26 C 3.272108 2.526763 1.516911 2.515673 3.005900 27 C 3.979681 3.630198 2.524335 3.557449 3.574425 28 C 4.563798 4.767140 3.792832 4.698192 4.578838 29 C 4.595424 5.104092 4.332911 5.070867 5.084125 30 C 3.987306 4.385669 3.832032 4.403618 4.703265 31 C 3.276387 3.084967 2.547517 3.130451 3.707536 32 H 3.119893 4.447628 5.127864 6.640190 7.571822 33 H 1.077384 2.827669 3.677452 4.707320 5.882589 34 H 4.652847 2.617254 1.920180 2.505693 3.040653 35 H 4.650623 2.758515 2.158494 1.090114 2.155236 36 H 7.931871 5.585985 5.826704 4.937435 5.690527 37 H 8.646765 6.439065 6.792892 6.298274 7.021398 38 H 10.263920 8.222194 8.525301 8.251436 8.816784 39 H 9.039289 7.172784 6.907050 7.035370 7.137408 40 H 7.155818 5.029506 4.594356 4.575019 4.723053 41 H 4.471116 3.882941 2.718491 3.785193 3.665334 42 H 5.418767 6.151035 5.412202 6.114644 6.041174 43 H 4.457496 5.044655 4.676066 5.090824 5.453518 44 H 2.653066 1.086915 2.180419 2.667932 4.137288 45 H 3.279073 1.087603 2.157068 2.840149 4.205570 46 H 6.161890 4.167622 2.765956 2.155793 1.088097 47 H 6.755828 4.689157 3.499580 2.165697 1.088619 48 H 5.811348 4.236013 2.803073 2.164681 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.425409 0.000000 18 C 2.222775 1.367128 0.000000 19 C 7.717340 6.598693 5.686109 0.000000 20 C 3.586004 2.530526 1.466151 4.220048 0.000000 21 C 4.711682 3.019423 2.496237 3.709493 1.398137 22 C 5.962644 4.395018 3.763842 2.447144 2.416661 23 C 6.306149 5.195538 4.258304 1.427813 2.792236 24 C 5.521382 4.933847 3.752536 2.448201 2.416609 25 C 4.140993 3.756439 2.478202 3.711444 1.397559 26 C 3.835266 6.192558 5.728592 10.280590 6.745021 27 C 4.832324 7.195247 6.543433 10.566938 7.381754 28 C 6.074867 8.472254 7.887049 11.912203 8.757767 29 C 6.521071 8.908567 8.512576 12.927070 9.528911 30 C 5.824398 8.126210 7.909462 12.702172 9.051467 31 C 4.494981 6.773409 6.558168 11.442456 7.717279 32 H 7.039824 8.459064 7.685557 10.041032 7.979467 33 H 5.485208 7.208779 7.030514 11.452462 8.019823 34 H 2.503649 4.249304 3.238410 7.107528 3.831384 35 H 2.116673 4.255869 4.324773 9.777413 5.690271 36 H 3.480403 1.076056 2.205487 6.594701 2.930948 37 H 4.819559 2.726485 2.720139 4.572629 2.154179 38 H 6.850002 5.056390 4.635802 2.664717 3.396908 39 H 6.159558 5.870827 4.619178 2.667142 3.396641 40 H 3.755859 4.023300 2.673797 4.583905 2.142620 41 H 4.855594 7.116032 6.287209 9.838416 6.944579 42 H 7.578585 9.968320 9.584857 13.950859 10.597862 43 H 6.467110 8.670233 8.595819 13.570304 9.808509 44 H 3.050653 4.666863 4.602592 9.546725 5.747197 45 H 2.621851 3.920354 3.444851 7.860522 4.307028 46 H 2.745750 4.790406 4.148550 8.479566 5.022511 47 H 2.700174 4.528972 4.396956 9.376840 5.560223 48 H 3.427233 5.715109 5.378403 10.156592 6.479550 21 22 23 24 25 21 C 0.000000 22 C 1.381194 0.000000 23 C 2.404696 1.398172 0.000000 24 C 2.780672 2.419161 1.396987 0.000000 25 C 2.407824 2.781466 2.405197 1.382456 0.000000 26 C 8.010451 9.054319 9.017914 7.917471 6.705561 27 C 8.711345 9.629391 9.397465 8.181049 7.086239 28 C 10.088227 11.011395 10.762528 9.527830 8.452535 29 C 10.816239 11.836511 11.716785 10.542340 9.389619 30 C 10.267556 11.381446 11.422410 10.346385 9.112517 31 C 8.909756 10.042613 10.138065 9.111309 7.850422 32 H 8.859788 9.423001 9.178454 8.326441 7.691799 33 H 8.965849 10.018740 10.224572 9.407337 8.281598 34 H 5.161866 6.039027 5.864703 4.735519 3.559307 35 H 6.795796 8.059340 8.379485 7.516663 6.144855 36 H 2.916146 4.237657 5.263260 5.278207 4.283545 37 H 1.081002 2.127647 3.379902 3.861484 3.391662 38 H 2.141451 1.080256 2.149756 3.396617 3.861688 39 H 3.860971 3.396955 2.148863 1.080315 2.142152 40 H 3.384470 3.861224 3.385782 2.138434 1.079798 41 H 8.297464 9.103392 8.738238 7.465175 6.468013 42 H 11.891438 12.903201 12.758012 11.564101 10.430514 43 H 10.972643 12.136859 12.263514 11.238027 9.974258 44 H 6.688004 7.863557 8.214861 7.471933 6.225734 45 H 5.276153 6.330552 6.569920 5.821093 4.656971 46 H 6.378095 7.351721 7.219069 6.058830 4.838070 47 H 6.761581 7.902701 8.040244 7.066842 5.765434 48 H 7.788488 8.875650 8.857929 7.737306 6.466795 26 27 28 29 30 26 C 0.000000 27 C 1.390842 0.000000 28 C 2.398655 1.382612 0.000000 29 C 2.816027 2.424465 1.382412 0.000000 30 C 2.437074 2.783414 2.377692 1.387731 0.000000 31 C 1.389658 2.373258 2.711950 2.385199 1.380110 32 H 5.183490 5.182821 5.782351 6.348287 6.342697 33 H 3.340240 4.224862 4.646640 4.370502 3.508224 34 H 3.183017 3.590408 4.972397 5.854282 5.615973 35 H 2.705438 3.936473 4.874056 4.942964 4.030482 36 H 7.235964 8.264004 9.534045 9.935013 9.104291 37 H 8.304178 9.142892 10.501407 11.113259 10.441452 38 H 10.027479 10.649627 12.032229 12.824573 12.320949 39 H 8.147557 8.229581 9.529061 10.638397 10.582132 40 H 5.892468 6.152779 7.500132 8.492514 8.311977 41 H 2.140567 1.078112 2.142557 3.396468 3.861432 42 H 3.895370 3.394929 2.139103 1.079619 2.158967 43 H 3.399962 3.862728 3.372343 2.159775 1.079916 44 H 2.887011 4.182730 5.160535 5.220508 4.249729 45 H 3.444928 4.433607 5.670266 6.125476 5.452999 46 H 3.359191 3.616839 4.722803 5.487925 5.324362 47 H 3.998257 4.617604 5.529447 5.916083 5.449250 48 H 2.664536 3.043431 3.800998 4.218033 3.951752 31 32 33 34 35 31 C 0.000000 32 H 5.784922 0.000000 33 H 2.897889 4.150035 0.000000 34 H 4.418031 5.319479 5.200116 0.000000 35 H 2.795798 7.020206 4.412447 3.510863 0.000000 36 H 7.755269 9.303803 8.052692 5.284454 5.196720 37 H 9.066059 9.275630 9.017877 5.699290 6.814716 38 H 10.967964 10.217495 10.811844 7.063287 8.930250 39 H 9.418708 8.366646 9.793639 5.001683 8.048078 40 H 7.106858 7.202929 7.770167 2.753705 5.593359 41 H 3.357589 5.080154 4.917401 3.149792 4.415068 42 H 3.376613 7.039584 5.143388 6.903033 5.941013 43 H 2.128565 7.028475 3.755591 6.533559 4.520534 44 H 2.960268 5.149506 2.562769 3.526832 2.457738 45 H 4.132077 4.662043 3.720873 2.376760 3.251342 46 H 4.351167 7.430383 6.361101 2.581162 3.053565 47 H 4.501219 8.586114 6.690166 3.872758 2.513859 48 H 3.199965 7.619240 5.749625 3.675959 2.478452 36 37 38 39 40 36 H 0.000000 37 H 2.283541 0.000000 38 H 4.694991 2.453449 0.000000 39 H 6.291102 4.941749 4.287088 0.000000 40 H 4.752814 4.282704 4.941461 2.469767 0.000000 41 H 8.189368 8.841163 10.147755 7.409369 5.483236 42 H 10.990032 12.191762 13.895905 11.621809 9.513991 43 H 9.595155 11.060912 13.042066 11.528026 9.220005 44 H 5.530423 6.675740 8.660021 8.024393 5.823756 45 H 4.820583 5.442178 7.169075 6.361017 4.323246 46 H 5.807044 6.822091 8.376485 6.278638 3.953161 47 H 5.430815 6.960002 8.834562 7.472872 5.096785 48 H 6.718924 8.081144 9.867300 7.989618 5.618370 41 42 43 44 45 41 H 0.000000 42 H 4.275929 0.000000 43 H 4.940800 2.519933 0.000000 44 H 4.640669 6.229935 4.702390 0.000000 45 H 4.474393 7.182396 6.118840 1.768791 0.000000 46 H 3.382034 6.440503 6.187219 4.648653 4.319713 47 H 4.731609 6.820512 6.074856 4.775410 4.899777 48 H 3.324445 5.108105 4.707142 4.427837 4.770882 46 47 48 46 H 0.000000 47 H 1.770494 0.000000 48 H 1.767593 1.767883 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393424 0.0703519 0.0656439 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.7056534159 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.6658308650 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65150.chk" B after Tr= 0.000008 0.000010 -0.000013 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3100 1551. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2563 449. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54787844 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 -0.000000307 0.000000513 -0.000000558 2 9 0.000000983 0.000001054 0.000000248 3 9 0.000000985 0.000000772 0.000000473 4 8 0.000000107 0.000000017 0.000000082 5 7 0.000000807 -0.000000160 0.000000792 6 7 0.000000584 -0.000000442 0.000000835 7 7 0.000001392 -0.000000171 0.000001316 8 7 -0.000000444 -0.000000006 -0.000000457 9 7 -0.000002140 -0.000002259 -0.000000561 10 6 0.000000937 -0.000000523 0.000001195 11 6 0.000001136 0.000000086 0.000000975 12 6 0.000000497 0.000000160 0.000000364 13 6 0.000000327 0.000000290 0.000000112 14 6 0.000000097 0.000000629 -0.000000290 15 6 -0.000000058 0.000000844 -0.000000558 16 6 -0.000000142 0.000000328 -0.000000349 17 6 -0.000000763 0.000000057 -0.000000628 18 6 -0.000000724 -0.000000205 -0.000000602 19 6 -0.000001850 -0.000001948 -0.000000504 20 6 -0.000001006 -0.000000689 -0.000000462 21 6 -0.000001258 -0.000000918 -0.000000546 22 6 -0.000001536 -0.000001329 -0.000000592 23 6 -0.000001566 -0.000001518 -0.000000503 24 6 -0.000001334 -0.000001267 -0.000000443 25 6 -0.000001068 -0.000000840 -0.000000514 26 6 0.000000689 0.000000622 0.000000246 27 6 0.000000711 0.000000555 0.000000274 28 6 0.000001049 0.000000808 0.000000386 29 6 0.000001300 0.000001188 0.000000457 30 6 0.000001287 0.000001268 0.000000391 31 6 0.000000937 0.000001016 0.000000317 32 1 0.000000976 -0.000000823 0.000001400 33 1 0.000001244 0.000000435 0.000000901 34 1 -0.000000144 -0.000000135 -0.000000046 35 1 0.000000310 0.000000906 -0.000000270 36 1 -0.000000853 -0.000000036 -0.000000759 37 1 -0.000001192 -0.000000798 -0.000000619 38 1 -0.000001699 -0.000001526 -0.000000618 39 1 -0.000001398 -0.000001396 -0.000000432 40 1 -0.000000907 -0.000000652 -0.000000426 41 1 0.000000458 0.000000298 0.000000241 42 1 0.000001540 0.000001388 0.000000553 43 1 0.000001519 0.000001520 0.000000461 44 1 0.000000590 0.000000379 0.000000329 45 1 0.000000221 -0.000000149 0.000000294 46 1 -0.000000245 0.000000571 -0.000000575 47 1 -0.000000222 0.000001029 -0.000000833 48 1 0.000000172 0.000001058 -0.000000496 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002259 RMS 0.000000860 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000078 RMS 0.000000021 Search for a local minimum. Step number 254 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 254 DE= 1.96D-11 DEPred=-2.47D-11 R=-7.93D-01 Trust test=-7.93D-01 RLast= 7.70D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 Eigenvalues --- 0.00173 0.00196 0.00310 0.00371 0.00691 Eigenvalues --- 0.00860 0.01142 0.01376 0.01700 0.01776 Eigenvalues --- 0.01839 0.01878 0.01945 0.02113 0.02127 Eigenvalues --- 0.02183 0.02194 0.02222 0.02231 0.02237 Eigenvalues --- 0.02247 0.02257 0.02267 0.02281 0.02296 Eigenvalues --- 0.02310 0.02319 0.02320 0.02335 0.02404 Eigenvalues --- 0.02503 0.02589 0.02658 0.03770 0.04565 Eigenvalues --- 0.04861 0.05001 0.05392 0.05463 0.05590 Eigenvalues --- 0.05706 0.06019 0.06601 0.06758 0.07133 Eigenvalues --- 0.07617 0.08081 0.08322 0.09526 0.12798 Eigenvalues --- 0.15292 0.15551 0.15887 0.15922 0.15996 Eigenvalues --- 0.16001 0.16001 0.16003 0.16006 0.16021 Eigenvalues --- 0.16031 0.16130 0.16233 0.16700 0.17182 Eigenvalues --- 0.19021 0.19625 0.20968 0.22059 0.22245 Eigenvalues --- 0.22712 0.23006 0.23139 0.23777 0.24111 Eigenvalues --- 0.24488 0.24647 0.24897 0.25001 0.25008 Eigenvalues --- 0.25607 0.25786 0.26023 0.26425 0.27438 Eigenvalues --- 0.29720 0.29863 0.30634 0.30965 0.32535 Eigenvalues --- 0.33769 0.34294 0.34803 0.34988 0.35047 Eigenvalues --- 0.35136 0.35329 0.35526 0.35894 0.35955 Eigenvalues --- 0.35992 0.36022 0.36034 0.36084 0.36179 Eigenvalues --- 0.36504 0.36575 0.36637 0.37341 0.38356 Eigenvalues --- 0.39233 0.41306 0.41933 0.42929 0.43212 Eigenvalues --- 0.43499 0.44250 0.46140 0.46472 0.47200 Eigenvalues --- 0.47266 0.47540 0.48007 0.48353 0.48635 Eigenvalues --- 0.48856 0.50051 0.51082 0.52332 0.52822 Eigenvalues --- 0.53079 0.53695 0.54955 0.56202 0.60955 Eigenvalues --- 0.64658 0.68365 1.29424 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 254 253 252 251 250 249 248 247 246 245 RFO step: Lambda=-8.22289030D-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= 1.72891030D-03 Skip linear search -- no minimum in search direction. 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 3.27545 0.00000 0.00000 0.00000 0.00000 3.27545 R2 3.23734 -0.00000 0.00000 -0.00000 -0.00000 3.23734 R3 2.56532 -0.00000 0.00000 0.00000 0.00000 2.56532 R4 2.53478 -0.00000 0.00000 -0.00000 -0.00000 2.53478 R5 2.65006 -0.00000 0.00000 -0.00000 -0.00000 2.65006 R6 1.83392 -0.00000 0.00000 -0.00000 -0.00000 1.83392 R7 2.54775 -0.00000 0.00000 -0.00000 -0.00000 2.54774 R8 2.54093 0.00000 0.00000 0.00000 0.00000 2.54093 R9 2.72097 -0.00000 0.00000 -0.00000 -0.00000 2.72097 R10 2.49165 -0.00000 0.00000 -0.00000 -0.00000 2.49165 R11 2.56303 -0.00000 0.00000 -0.00000 -0.00000 2.56303 R12 2.48691 0.00000 0.00000 0.00000 0.00000 2.48691 R13 2.45779 -0.00000 0.00000 -0.00000 -0.00000 2.45779 R14 2.60049 0.00000 0.00000 0.00000 0.00000 2.60049 R15 2.18994 -0.00000 0.00000 -0.00000 -0.00000 2.18994 R16 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R17 2.03596 0.00000 0.00000 0.00000 0.00000 2.03596 R18 2.92436 0.00000 0.00000 0.00000 0.00000 2.92436 R19 2.05397 0.00000 0.00000 0.00000 0.00000 2.05397 R20 2.05527 0.00000 0.00000 -0.00000 -0.00000 2.05527 R21 2.95011 -0.00000 0.00000 -0.00000 -0.00000 2.95011 R22 2.86655 0.00000 0.00000 0.00000 0.00000 2.86655 R23 2.88940 -0.00000 0.00000 0.00000 0.00000 2.88940 R24 2.83308 -0.00000 0.00000 0.00000 0.00000 2.83308 R25 2.06002 0.00000 0.00000 0.00000 0.00000 2.06002 R26 2.05621 0.00000 0.00000 0.00000 0.00000 2.05621 R27 2.05719 -0.00000 0.00000 0.00000 0.00000 2.05719 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58350 0.00000 0.00000 0.00000 0.00000 2.58350 R30 2.03345 -0.00000 0.00000 -0.00000 -0.00000 2.03345 R31 2.77062 0.00000 0.00000 0.00000 0.00000 2.77062 R32 2.69818 -0.00000 0.00000 -0.00000 -0.00000 2.69818 R33 2.64210 0.00000 0.00000 0.00000 0.00000 2.64210 R34 2.64100 0.00000 0.00000 0.00000 0.00000 2.64100 R35 2.61008 -0.00000 0.00000 -0.00000 -0.00000 2.61008 R36 2.04280 -0.00000 0.00000 -0.00000 -0.00000 2.04280 R37 2.64216 0.00000 0.00000 0.00000 0.00000 2.64216 R38 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R39 2.63992 0.00000 0.00000 -0.00000 -0.00000 2.63992 R40 2.61246 0.00000 0.00000 0.00000 0.00000 2.61246 R41 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R42 2.04052 0.00000 0.00000 -0.00000 -0.00000 2.04052 R43 2.62831 0.00000 0.00000 0.00000 0.00000 2.62831 R44 2.62607 0.00000 0.00000 0.00000 0.00000 2.62607 R45 2.61276 0.00000 0.00000 -0.00000 -0.00000 2.61276 R46 2.03734 -0.00000 0.00000 0.00000 0.00000 2.03734 R47 2.61238 0.00000 0.00000 0.00000 0.00000 2.61238 R48 2.62243 0.00000 0.00000 0.00000 0.00000 2.62243 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60803 0.00000 0.00000 0.00000 0.00000 2.60803 R51 2.04075 0.00000 0.00000 -0.00000 -0.00000 2.04075 A1 1.56128 -0.00000 0.00000 -0.00000 -0.00000 1.56128 A2 1.86094 -0.00000 0.00000 -0.00000 -0.00000 1.86094 A3 1.91584 -0.00000 0.00000 -0.00000 -0.00000 1.91584 A4 2.12337 -0.00000 0.00000 0.00000 0.00000 2.12337 A5 2.24138 0.00000 0.00000 0.00000 0.00000 2.24138 A6 1.78269 0.00000 0.00000 0.00000 0.00000 1.78269 A7 1.78443 -0.00000 0.00000 -0.00000 -0.00000 1.78443 A8 1.95915 -0.00000 0.00000 0.00000 0.00000 1.95915 A9 2.01394 0.00000 0.00000 0.00000 0.00000 2.01394 A10 2.12032 -0.00000 0.00000 0.00000 0.00000 2.12032 A11 2.14890 -0.00000 0.00000 -0.00000 -0.00000 2.14890 A12 1.92785 -0.00000 0.00000 -0.00000 -0.00000 1.92785 A13 2.13772 0.00000 0.00000 -0.00000 -0.00000 2.13772 A14 2.21756 0.00000 0.00000 0.00000 0.00000 2.21756 A15 1.97336 -0.00000 0.00000 -0.00000 -0.00000 1.97336 A16 1.88252 0.00000 0.00000 0.00000 0.00000 1.88252 A17 1.88178 0.00000 0.00000 0.00000 0.00000 1.88178 A18 1.92858 0.00000 0.00000 0.00000 0.00000 1.92858 A19 1.89594 0.00000 0.00000 0.00000 0.00000 1.89594 A20 1.90001 -0.00000 0.00000 -0.00000 -0.00000 1.90001 A21 1.91750 -0.00000 0.00000 0.00000 0.00000 1.91750 A22 1.92777 -0.00000 0.00000 0.00000 0.00000 1.92777 A23 1.86460 0.00000 0.00000 -0.00000 -0.00000 1.86460 A24 1.90196 0.00000 0.00000 0.00000 0.00000 1.90197 A25 1.93874 -0.00000 0.00000 -0.00000 -0.00000 1.93874 A26 1.91326 -0.00000 0.00000 -0.00000 -0.00000 1.91326 A27 1.93988 -0.00000 0.00000 0.00000 0.00000 1.93988 A28 1.91813 0.00000 0.00000 0.00000 0.00000 1.91813 A29 1.87935 0.00000 0.00000 -0.00000 -0.00000 1.87935 A30 1.91655 -0.00000 0.00000 -0.00000 -0.00000 1.91655 A31 1.91307 0.00000 0.00000 -0.00000 -0.00000 1.91307 A32 1.89601 -0.00000 0.00000 -0.00000 -0.00000 1.89601 A33 1.91589 -0.00000 0.00000 -0.00000 -0.00000 1.91589 A34 1.92905 0.00000 0.00000 0.00000 0.00000 1.92905 A35 1.92775 0.00000 0.00000 -0.00000 -0.00000 1.92775 A36 1.89987 -0.00000 0.00000 0.00000 0.00000 1.89987 A37 1.89542 0.00000 0.00000 0.00000 0.00000 1.89543 A38 1.89522 -0.00000 0.00000 -0.00000 -0.00000 1.89522 A39 1.98525 0.00000 0.00000 -0.00000 -0.00000 1.98525 A40 2.14614 -0.00000 0.00000 -0.00000 -0.00000 2.14614 A41 2.15178 -0.00000 0.00000 0.00000 0.00000 2.15178 A42 1.92914 -0.00000 0.00000 0.00000 0.00000 1.92914 A43 2.10859 0.00000 0.00000 -0.00000 -0.00000 2.10859 A44 2.24521 0.00000 0.00000 0.00000 0.00000 2.24521 A45 1.98991 0.00000 0.00000 -0.00000 -0.00000 1.98990 A46 2.08527 -0.00000 0.00000 -0.00000 -0.00000 2.08527 A47 2.20796 -0.00000 0.00000 0.00000 0.00000 2.20796 A48 2.11620 0.00000 0.00000 0.00000 0.00000 2.11620 A49 2.09149 -0.00000 0.00000 0.00000 0.00000 2.09149 A50 2.07549 0.00000 0.00000 -0.00000 -0.00000 2.07549 A51 2.10841 -0.00000 0.00000 0.00000 0.00000 2.10841 A52 2.09659 -0.00000 0.00000 0.00000 0.00000 2.09659 A53 2.07806 0.00000 0.00000 -0.00000 -0.00000 2.07805 A54 2.09106 0.00000 0.00000 0.00000 0.00000 2.09106 A55 2.10181 -0.00000 0.00000 -0.00000 -0.00000 2.10181 A56 2.09028 -0.00000 0.00000 -0.00000 -0.00000 2.09028 A57 2.09400 0.00000 0.00000 -0.00000 -0.00000 2.09400 A58 2.09695 -0.00000 0.00000 0.00000 0.00000 2.09695 A59 2.09222 0.00000 0.00000 -0.00000 -0.00000 2.09222 A60 2.09169 -0.00000 0.00000 0.00000 0.00000 2.09169 A61 2.09049 0.00000 0.00000 0.00000 0.00000 2.09049 A62 2.10100 -0.00000 0.00000 -0.00000 -0.00000 2.10100 A63 2.10747 -0.00000 0.00000 0.00000 0.00000 2.10747 A64 2.08015 0.00000 0.00000 0.00000 0.00000 2.08015 A65 2.09555 0.00000 0.00000 -0.00000 -0.00000 2.09555 A66 2.10180 -0.00000 0.00000 -0.00000 -0.00000 2.10180 A67 2.13590 0.00000 0.00000 0.00000 0.00000 2.13590 A68 2.04547 0.00000 0.00000 -0.00000 -0.00000 2.04547 A69 2.08975 0.00000 0.00000 0.00000 0.00000 2.08975 A70 2.08893 -0.00000 0.00000 -0.00000 -0.00000 2.08893 A71 2.10449 0.00000 0.00000 -0.00000 -0.00000 2.10449 A72 2.07042 0.00000 0.00000 0.00000 0.00000 2.07042 A73 2.07429 0.00000 0.00000 0.00000 0.00000 2.07429 A74 2.13847 -0.00000 0.00000 -0.00000 -0.00000 2.13847 A75 2.06400 0.00000 0.00000 0.00000 0.00000 2.06400 A76 2.09697 -0.00000 0.00000 -0.00000 -0.00000 2.09697 A77 2.12219 -0.00000 0.00000 -0.00000 -0.00000 2.12219 A78 2.07743 0.00000 0.00000 0.00000 0.00000 2.07743 A79 2.12314 0.00000 0.00000 -0.00000 -0.00000 2.12314 A80 2.08261 -0.00000 0.00000 0.00000 0.00000 2.08261 A81 2.07537 0.00000 0.00000 0.00000 0.00000 2.07537 A82 2.05636 0.00000 0.00000 0.00000 0.00000 2.05636 A83 2.15123 -0.00000 0.00000 -0.00000 -0.00000 2.15123 A84 3.14006 0.00000 0.00000 0.00000 0.00000 3.14006 A85 3.14322 -0.00000 0.00000 0.00000 0.00000 3.14322 D1 -0.00011 -0.00000 0.00000 -0.00000 -0.00000 -0.00011 D2 3.13485 -0.00000 0.00000 -0.00001 -0.00001 3.13485 D3 0.00582 0.00000 0.00000 0.00000 0.00000 0.00582 D4 -3.11403 0.00000 0.00000 -0.00000 -0.00000 -3.11403 D5 1.19292 0.00000 0.00000 -0.00000 -0.00000 1.19292 D6 -0.90578 -0.00000 0.00000 -0.00000 -0.00000 -0.90579 D7 -2.98556 0.00000 0.00000 -0.00000 -0.00000 -2.98557 D8 0.00637 0.00000 0.00000 -0.00000 -0.00000 0.00637 D9 3.07665 -0.00000 0.00000 0.00000 0.00000 3.07666 D10 -0.00848 -0.00000 0.00000 -0.00000 -0.00000 -0.00848 D11 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000166 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-6.043726D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901160 8.086269 6.690731 2 9 0 -1.728363 11.014392 3.034135 3 9 0 2.309219 9.219929 -0.088463 4 8 0 1.183019 8.321551 4.465786 5 7 0 1.082117 11.276525 4.991510 6 7 0 2.353314 11.065649 5.388063 7 7 0 2.189134 12.999824 4.228906 8 7 0 -0.473194 7.322546 6.508633 9 7 0 3.562771 4.013023 12.045132 10 6 0 2.973066 12.125768 4.907890 11 6 0 1.006485 12.426889 4.299481 12 6 0 0.044196 10.308587 5.234527 13 6 0 0.064048 9.132849 4.228537 14 6 0 -1.251574 8.307424 4.386446 15 6 0 -1.243553 7.077589 3.477986 16 6 0 -1.419513 7.883124 5.814512 17 6 0 -2.169799 7.365881 8.062209 18 6 0 -0.873575 7.026027 7.791395 19 6 0 2.812871 4.525997 11.325771 20 6 0 0.072002 6.389153 8.713281 21 6 0 -0.186755 6.321709 10.085609 22 6 0 0.705701 5.710451 10.944434 23 6 0 1.886745 5.156839 10.440910 24 6 0 2.159087 5.225067 9.072427 25 6 0 1.257303 5.835985 8.221104 26 6 0 0.181198 9.636754 2.802572 27 6 0 1.215622 9.197565 1.983107 28 6 0 1.303574 9.659251 0.682828 29 6 0 0.394436 10.553035 0.148337 30 6 0 -0.638783 11.002669 0.958327 31 6 0 -0.723224 10.538861 2.255423 32 1 0 4.028642 12.277088 5.059649 33 1 0 0.081401 12.794391 3.887270 34 1 0 1.035044 7.887694 5.321169 35 1 0 -2.084298 8.956785 4.115802 36 1 0 -2.728259 7.215753 8.969667 37 1 0 -1.085770 6.764762 10.490631 38 1 0 0.501009 5.664353 12.004117 39 1 0 3.072650 4.797770 8.685259 40 1 0 1.460766 5.884275 7.161749 41 1 0 1.945476 8.504554 2.369596 42 1 0 0.500676 10.889585 -0.871969 43 1 0 -1.373824 11.707999 0.599939 44 1 0 -0.910508 10.826678 5.195706 45 1 0 0.187964 9.910931 6.236566 46 1 0 -0.384000 6.452765 3.711910 47 1 0 -2.151534 6.493607 3.618081 48 1 0 -1.181211 7.376840 2.433268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829085 0.000000 3 F 8.625005 5.410433 0.000000 4 O 4.656850 4.216297 4.776672 0.000000 5 N 5.378809 3.434942 5.616181 3.003071 0.000000 6 N 6.179252 4.712080 5.779356 3.122540 1.348208 7 N 7.490975 4.551505 5.739486 4.791097 2.185591 8 N 2.551755 5.222769 7.406993 2.813231 4.511608 9 N 9.329702 12.578288 13.263008 9.037318 10.424283 10 C 7.348647 5.181655 5.817915 4.227504 2.074583 11 C 6.311003 3.328009 5.588896 4.112496 1.344605 12 C 3.966654 2.912362 5.886402 2.415821 1.439876 13 C 3.993768 2.859989 4.866710 1.402351 2.492777 14 C 2.842494 3.063291 5.791090 2.435926 3.824628 15 C 3.753243 3.991299 5.470956 2.900248 5.032948 16 C 1.733293 4.198896 7.108840 2.963857 4.295423 17 C 1.713126 6.228004 9.483277 5.008887 5.941152 18 C 2.539031 6.266518 8.776989 4.119178 5.452598 19 C 8.173694 11.466181 12.351979 8.007624 9.417431 20 C 3.976255 7.542338 9.512578 4.796846 6.225618 21 C 4.691147 8.609363 10.869283 6.120299 7.218732 22 C 6.062009 9.830020 11.688136 7.001325 8.158442 23 C 6.750514 10.111392 11.294019 6.797995 8.233708 24 C 6.282121 9.224398 9.995167 5.635784 7.377933 25 C 4.969772 7.914212 9.033632 4.503995 6.329332 26 C 5.198337 2.365994 3.613904 2.345140 2.879575 27 C 6.351739 3.615600 2.342618 2.632899 3.659288 28 C 7.499930 4.069114 1.341349 4.014318 4.607532 29 C 7.729735 3.612056 2.345132 4.923592 4.944964 30 C 6.817931 2.344418 3.600646 4.775942 4.393525 31 C 5.516391 1.357507 4.053282 3.665506 3.359997 32 H 8.261087 6.232192 6.229421 4.908821 3.112520 33 H 6.238709 2.677962 5.791926 4.642687 2.127133 34 H 4.172389 4.758486 5.715111 0.970468 3.405153 35 H 2.838190 2.351689 6.086713 3.346844 4.021721 36 H 2.445658 7.117584 10.556639 6.066781 6.843579 37 H 4.413758 8.606487 11.378533 6.623424 7.436133 38 H 6.758144 10.679588 12.733508 8.021987 9.000602 39 H 7.104841 9.676328 9.854770 5.813062 7.718826 40 H 4.908873 7.316136 8.025710 3.644951 5.824918 41 H 6.506693 4.498666 2.585754 2.238045 3.911988 42 H 8.753599 4.499093 2.583111 5.962552 5.904929 43 H 7.248961 2.555797 4.497688 5.740231 5.050120 44 H 3.702383 2.318731 6.393022 3.345340 2.052953 45 H 3.616400 3.891722 6.706951 2.579131 2.052930 46 H 4.228215 4.803658 5.417883 2.552692 5.201494 47 H 3.541142 4.577943 6.408558 3.896052 5.934569 48 H 4.646236 3.727225 4.683930 3.257789 5.184091 6 7 8 9 10 6 N 0.000000 7 N 2.260892 0.000000 8 N 4.822411 6.672078 0.000000 9 N 9.773376 11.989280 7.608861 0.000000 10 C 1.318526 1.356297 6.124543 10.821487 0.000000 11 C 2.202711 1.316014 5.755356 11.718483 2.080451 12 C 2.434902 3.585358 3.287473 9.919618 3.462243 13 C 3.212624 4.412424 2.960517 9.977616 4.228649 14 C 4.648253 5.820817 2.465672 10.013753 5.718325 15 C 5.700041 6.886225 3.136603 10.290204 6.731168 16 C 4.954245 6.458877 1.300604 8.866874 6.173876 17 C 6.426343 8.089241 2.300858 7.743881 7.684745 18 C 5.701523 7.599853 1.376120 6.844971 7.008467 19 C 8.845033 11.070694 6.467126 1.158867 9.948436 20 C 6.175036 8.263948 2.455389 5.378911 7.470336 21 C 7.143099 9.194729 3.725384 4.819617 8.395257 22 C 7.890883 10.021669 4.864666 3.500806 9.095993 23 C 7.788644 10.009637 5.071725 2.586678 8.964394 24 C 6.908304 9.160100 4.230999 3.503763 8.100963 25 C 6.047871 8.253880 2.852550 4.823024 7.313179 26 C 3.666687 4.168510 4.417994 11.335179 4.292096 27 C 4.046950 4.522003 5.181522 11.559970 4.496370 28 C 5.021867 4.951597 6.523579 12.887428 5.169338 29 C 5.617358 5.085151 7.186251 13.940726 5.637036 30 C 5.345950 4.762608 6.661578 13.763191 5.468625 31 C 4.422220 4.293345 5.338257 12.521769 4.818343 32 H 2.093362 2.143891 6.849348 10.830918 1.077111 33 H 3.225294 2.145101 6.092636 12.481309 3.138543 34 H 3.441178 5.353394 2.001060 8.161749 4.678461 35 H 5.075269 5.883976 3.315424 10.918078 6.020530 36 H 7.312453 8.950478 3.339673 7.700196 8.550520 37 H 7.507405 9.423916 4.067270 5.621162 8.739653 38 H 8.739405 10.821867 5.822287 3.478930 9.910468 39 H 7.118654 9.376212 4.866744 3.484938 8.244876 40 H 5.548805 7.730661 2.497075 5.636261 6.806112 41 H 3.979533 4.870714 4.937482 10.789137 4.540052 42 H 6.530794 5.772602 8.255027 14.950419 6.406843 43 H 6.101664 5.247179 7.413231 14.648381 6.134202 44 H 3.278208 3.907051 3.767488 10.646631 4.105195 45 H 2.596550 4.192450 2.685310 8.939467 3.798378 46 H 5.619704 7.053529 2.930210 9.537920 6.699494 47 H 6.658082 7.845085 3.443727 10.479588 7.723106 48 H 5.901779 6.797168 4.136766 11.234258 6.777469 11 12 13 14 15 11 C 0.000000 12 C 2.507493 0.000000 13 C 3.426940 1.547503 0.000000 14 C 4.698552 2.530397 1.561129 0.000000 15 C 5.861104 3.896547 2.548969 1.529006 0.000000 16 C 5.369040 2.891659 2.505610 1.499202 2.477742 17 C 7.061211 4.642959 4.775907 3.903956 4.685739 18 C 6.700552 4.260877 4.244030 3.657668 4.329554 19 C 10.726410 8.843481 8.896620 8.886682 9.195266 20 C 7.537185 5.240655 5.257458 4.914582 5.441778 21 C 8.495665 6.283433 6.501592 6.128406 6.734156 22 C 9.452852 7.360943 7.564906 7.320000 7.836868 23 C 9.557491 7.552610 7.597661 7.512108 7.872125 24 C 8.716407 6.711513 6.566827 6.564445 6.804966 25 C 7.673464 5.513206 5.313545 5.206445 5.503910 26 C 3.272108 2.526763 1.516911 2.515673 3.005898 27 C 3.979681 3.630198 2.524335 3.557449 3.574422 28 C 4.563799 4.767141 3.792832 4.698191 4.578836 29 C 4.595425 5.104092 4.332911 5.070867 5.084122 30 C 3.987308 4.385669 3.832032 4.403619 4.703262 31 C 3.276389 3.084967 2.547518 3.130451 3.707534 32 H 3.119892 4.447628 5.127865 6.640190 7.571822 33 H 1.077384 2.827669 3.677452 4.707321 5.882589 34 H 4.652844 2.617252 1.920180 2.505694 3.040658 35 H 4.650623 2.758513 2.158494 1.090114 2.155236 36 H 7.931891 5.586000 5.826710 4.937435 5.690520 37 H 8.646823 6.439110 6.792918 6.298283 7.021392 38 H 10.263957 8.222222 8.525318 8.251441 8.816783 39 H 9.039222 7.172739 6.907023 7.035366 7.137427 40 H 7.155749 5.029452 4.594321 4.575013 4.723076 41 H 4.471116 3.882941 2.718491 3.785192 3.665332 42 H 5.418768 6.151035 5.412202 6.114643 6.041171 43 H 4.457498 5.044655 4.676066 5.090825 5.453515 44 H 2.653066 1.086915 2.180420 2.667933 4.137288 45 H 3.279073 1.087603 2.157068 2.840149 4.205571 46 H 6.161887 4.167622 2.765954 2.155793 1.088097 47 H 6.755829 4.689157 3.499580 2.165697 1.088619 48 H 5.811348 4.236014 2.803075 2.164681 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.425409 0.000000 18 C 2.222775 1.367128 0.000000 19 C 7.717341 6.598695 5.686110 0.000000 20 C 3.586005 2.530527 1.466151 4.220049 0.000000 21 C 4.711685 3.019421 2.496238 3.709493 1.398137 22 C 5.962646 4.395017 3.763842 2.447144 2.416661 23 C 6.306150 5.195540 4.258304 1.427813 2.792237 24 C 5.521381 4.933850 3.752537 2.448202 2.416610 25 C 4.140991 3.756443 2.478203 3.711444 1.397559 26 C 3.835267 6.192562 5.728594 10.280586 6.745022 27 C 4.832324 7.195249 6.543433 10.566935 7.381753 28 C 6.074867 8.472256 7.887050 11.912199 8.757767 29 C 6.521072 8.908570 8.512577 12.927066 9.528911 30 C 5.824400 8.126215 7.909464 12.702168 9.051467 31 C 4.494983 6.773415 6.558170 11.442452 7.717279 32 H 7.039825 8.459078 7.685559 10.041006 7.979462 33 H 5.485212 7.208796 7.030519 11.452448 8.019823 34 H 2.503649 4.249307 3.238411 7.107525 3.831383 35 H 2.116673 4.255869 4.324773 9.777413 5.690271 36 H 3.480403 1.076056 2.205488 6.594705 2.930950 37 H 4.819565 2.726481 2.720140 4.572628 2.154180 38 H 6.850004 5.056388 4.635803 2.664717 3.396908 39 H 6.159555 5.870831 4.619178 2.667142 3.396641 40 H 3.755856 4.023306 2.673798 4.583905 2.142620 41 H 4.855592 7.116032 6.287209 9.838412 6.944579 42 H 7.578586 9.968323 9.584859 13.950855 10.597862 43 H 6.467112 8.670239 8.595822 13.570300 9.808510 44 H 3.050658 4.666880 4.602599 9.546718 5.747199 45 H 2.621853 3.920370 3.444856 7.860513 4.307028 46 H 2.745752 4.790404 4.148555 8.479581 5.022520 47 H 2.700171 4.528959 4.396953 9.376848 5.560224 48 H 3.427233 5.715104 5.378404 10.156604 6.479556 21 22 23 24 25 21 C 0.000000 22 C 1.381194 0.000000 23 C 2.404696 1.398172 0.000000 24 C 2.780672 2.419160 1.396987 0.000000 25 C 2.407823 2.781465 2.405197 1.382456 0.000000 26 C 8.010464 9.054329 9.017911 7.917455 6.705545 27 C 8.711357 9.629400 9.397462 8.181034 7.086223 28 C 10.088238 11.011404 10.762526 9.527815 8.452520 29 C 10.816251 11.836521 11.716782 10.542325 9.389604 30 C 10.267570 11.381456 11.422407 10.346370 9.112502 31 C 8.909769 10.042624 10.138062 9.111293 7.850406 32 H 8.859819 9.423023 9.178433 8.326382 7.691744 33 H 8.965876 10.018759 10.224562 9.407301 8.281563 34 H 5.161879 6.039036 5.864700 4.735503 3.559288 35 H 6.795800 8.059342 8.379485 7.516659 6.144851 36 H 2.916142 4.237655 5.263263 5.278214 4.283552 37 H 1.081002 2.127646 3.379901 3.861484 3.391662 38 H 2.141451 1.080256 2.149756 3.396617 3.861687 39 H 3.860971 3.396955 2.148863 1.080315 2.142152 40 H 3.384470 3.861223 3.385782 2.138433 1.079797 41 H 8.297475 9.103400 8.738235 7.465159 6.467997 42 H 11.891450 12.903211 12.758009 11.564087 10.430500 43 H 10.972657 12.136869 12.263512 11.238012 9.974244 44 H 6.688028 7.863573 8.214856 7.471909 6.225709 45 H 5.276179 6.330569 6.569913 5.821061 4.656937 46 H 6.378098 7.351727 7.219082 6.058851 4.838091 47 H 6.761570 7.902694 8.040251 7.066862 5.765454 48 H 7.788490 8.875654 8.857939 7.737322 6.466810 26 27 28 29 30 26 C 0.000000 27 C 1.390843 0.000000 28 C 2.398656 1.382612 0.000000 29 C 2.816027 2.424465 1.382412 0.000000 30 C 2.437074 2.783414 2.377692 1.387731 0.000000 31 C 1.389658 2.373258 2.711950 2.385199 1.380110 32 H 5.183492 5.182824 5.782355 6.348291 6.342700 33 H 3.340240 4.224861 4.646639 4.370502 3.508225 34 H 3.183016 3.590407 4.972397 5.854282 5.615973 35 H 2.705438 3.936474 4.874057 4.942966 4.030483 36 H 7.235969 8.264006 9.534047 9.935016 9.104296 37 H 8.304203 9.142915 10.501429 11.113284 10.441478 38 H 10.027496 10.649643 12.032244 12.824590 12.320967 39 H 8.147531 8.229555 9.529035 10.638371 10.582106 40 H 5.892437 6.152748 7.500104 8.492486 8.311949 41 H 2.140567 1.078112 2.142557 3.396468 3.861432 42 H 3.895370 3.394929 2.139103 1.079619 2.158967 43 H 3.399962 3.862728 3.372343 2.159775 1.079916 44 H 2.887011 4.182730 5.160534 5.220507 4.249728 45 H 3.444928 4.433608 5.670267 6.125476 5.452999 46 H 3.359185 3.616831 4.722794 5.487916 5.324354 47 H 3.998257 4.617603 5.529446 5.916083 5.449251 48 H 2.664536 3.043433 3.800999 4.218031 3.951748 31 32 33 34 35 31 C 0.000000 32 H 5.784925 0.000000 33 H 2.897890 4.150035 0.000000 34 H 4.418030 5.319474 5.200114 0.000000 35 H 2.795799 7.020206 4.412448 3.510863 0.000000 36 H 7.755275 9.303820 8.052712 5.284458 5.196719 37 H 9.066086 9.275695 9.017932 5.699312 6.814725 38 H 10.967982 10.217539 10.811879 7.063302 8.930254 39 H 9.418682 8.366550 9.793580 5.001656 8.048071 40 H 7.106829 7.202837 7.770107 2.753663 5.593352 41 H 3.357589 5.080156 4.917400 3.149792 4.415068 42 H 3.376613 7.039589 5.143387 6.903033 5.941015 43 H 2.128566 7.028479 3.755592 6.533559 4.520536 44 H 2.960267 5.149506 2.562769 3.526831 2.457738 45 H 4.132077 4.662043 3.720873 2.376758 3.251339 46 H 4.351161 7.430380 6.361098 2.581167 3.053565 47 H 4.501220 8.586114 6.690168 3.872759 2.513860 48 H 3.199962 7.619244 5.749624 3.675967 2.478450 36 37 38 39 40 36 H 0.000000 37 H 2.283527 0.000000 38 H 4.694987 2.453448 0.000000 39 H 6.291111 4.941749 4.287088 0.000000 40 H 4.752824 4.282705 4.941461 2.469766 0.000000 41 H 8.189368 8.841184 10.147770 7.409343 5.483205 42 H 10.990035 12.191786 13.895922 11.621784 9.513964 43 H 9.595162 11.060938 13.042084 11.528000 9.219979 44 H 5.530441 6.675785 8.660049 8.024354 5.823711 45 H 4.820600 5.442228 7.169105 6.360969 4.323187 46 H 5.807041 6.822088 8.376488 6.278665 3.953193 47 H 5.430800 6.959980 8.834549 7.472901 5.096821 48 H 6.718916 8.081142 9.867301 7.989638 5.618391 41 42 43 44 45 41 H 0.000000 42 H 4.275929 0.000000 43 H 4.940800 2.519933 0.000000 44 H 4.640669 6.229934 4.702389 0.000000 45 H 4.474394 7.182396 6.118840 1.768791 0.000000 46 H 3.382026 6.440494 6.187212 4.648653 4.319715 47 H 4.731608 6.820512 6.074858 4.775411 4.899777 48 H 3.324449 5.108102 4.707137 4.427836 4.770884 46 47 48 46 H 0.000000 47 H 1.770494 0.000000 48 H 1.767593 1.767883 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393421 0.0703520 0.0656438 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.7055543366 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.6657317893 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65150.chk" B after Tr= -0.000015 -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= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 3.53D-15 for 1270 227. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2563 449. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54787844 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 -0.000000277 0.000000527 -0.000000612 2 9 0.000000990 0.000001054 0.000000249 3 9 0.000001067 0.000000740 0.000000411 4 8 0.000000113 -0.000000023 0.000000096 5 7 0.000000608 0.000000139 0.000000641 6 7 0.000000800 -0.000000580 0.000000932 7 7 0.000001155 -0.000000238 0.000001220 8 7 -0.000000476 -0.000000076 -0.000000299 9 7 -0.000002055 -0.000002290 -0.000000480 10 6 0.000001023 -0.000000505 0.000001263 11 6 0.000001088 0.000000072 0.000001003 12 6 0.000000430 -0.000000003 0.000000336 13 6 0.000000322 0.000000529 0.000000078 14 6 0.000000151 0.000000609 -0.000000305 15 6 -0.000000051 0.000000850 -0.000000536 16 6 -0.000000302 0.000000390 -0.000000498 17 6 -0.000000551 0.000000021 -0.000000661 18 6 -0.000000736 -0.000000281 -0.000000389 19 6 -0.000001938 -0.000001959 -0.000000591 20 6 -0.000001034 -0.000000639 -0.000000597 21 6 -0.000001212 -0.000000899 -0.000000640 22 6 -0.000001454 -0.000001341 -0.000000575 23 6 -0.000001626 -0.000001449 -0.000000534 24 6 -0.000001423 -0.000001249 -0.000000499 25 6 -0.000001097 -0.000000890 -0.000000386 26 6 0.000000683 0.000000633 0.000000185 27 6 0.000000673 0.000000569 0.000000304 28 6 0.000000859 0.000000918 0.000000448 29 6 0.000001335 0.000001164 0.000000473 30 6 0.000001316 0.000001216 0.000000452 31 6 0.000001016 0.000000958 0.000000253 32 1 0.000001016 -0.000000820 0.000001415 33 1 0.000001385 0.000000406 0.000000959 34 1 -0.000000131 -0.000000142 -0.000000041 35 1 0.000000302 0.000000889 -0.000000260 36 1 -0.000000839 -0.000000050 -0.000000738 37 1 -0.000001207 -0.000000744 -0.000000602 38 1 -0.000001683 -0.000001502 -0.000000628 39 1 -0.000001427 -0.000001414 -0.000000412 40 1 -0.000000919 -0.000000673 -0.000000431 41 1 0.000000466 0.000000306 0.000000242 42 1 0.000001539 0.000001381 0.000000575 43 1 0.000001516 0.000001516 0.000000464 44 1 0.000000644 0.000000355 0.000000326 45 1 0.000000239 -0.000000122 0.000000287 46 1 -0.000000258 0.000000569 -0.000000583 47 1 -0.000000235 0.000001030 -0.000000834 48 1 0.000000193 0.000001048 -0.000000482 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002290 RMS 0.000000860 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 0.000000039 Search for a local minimum. Step number 255 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 255 DE= -3.59D-11 DEPred=-6.04D-12 R= 5.94D+00 Trust test= 5.94D+00 RLast= 7.54D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 Eigenvalues --- 0.00173 0.00196 0.00310 0.00371 0.00691 Eigenvalues --- 0.00860 0.01142 0.01376 0.01700 0.01776 Eigenvalues --- 0.01839 0.01878 0.01945 0.02113 0.02127 Eigenvalues --- 0.02183 0.02194 0.02222 0.02231 0.02237 Eigenvalues --- 0.02247 0.02257 0.02267 0.02281 0.02296 Eigenvalues --- 0.02310 0.02319 0.02320 0.02335 0.02404 Eigenvalues --- 0.02503 0.02589 0.02658 0.03770 0.04565 Eigenvalues --- 0.04861 0.05001 0.05392 0.05463 0.05590 Eigenvalues --- 0.05706 0.06019 0.06601 0.06758 0.07133 Eigenvalues --- 0.07617 0.08081 0.08322 0.09526 0.12798 Eigenvalues --- 0.15292 0.15551 0.15887 0.15922 0.15996 Eigenvalues --- 0.16001 0.16001 0.16003 0.16006 0.16021 Eigenvalues --- 0.16031 0.16130 0.16233 0.16700 0.17182 Eigenvalues --- 0.19021 0.19625 0.20968 0.22059 0.22245 Eigenvalues --- 0.22712 0.23006 0.23139 0.23777 0.24111 Eigenvalues --- 0.24488 0.24647 0.24897 0.25001 0.25008 Eigenvalues --- 0.25607 0.25786 0.26023 0.26425 0.27438 Eigenvalues --- 0.29720 0.29863 0.30634 0.30965 0.32535 Eigenvalues --- 0.33769 0.34294 0.34803 0.34988 0.35047 Eigenvalues --- 0.35136 0.35329 0.35526 0.35894 0.35955 Eigenvalues --- 0.35992 0.36022 0.36034 0.36084 0.36179 Eigenvalues --- 0.36504 0.36575 0.36637 0.37341 0.38356 Eigenvalues --- 0.39233 0.41306 0.41933 0.42929 0.43212 Eigenvalues --- 0.43499 0.44250 0.46140 0.46472 0.47200 Eigenvalues --- 0.47266 0.47540 0.48007 0.48353 0.48635 Eigenvalues --- 0.48856 0.50051 0.51082 0.52332 0.52822 Eigenvalues --- 0.53079 0.53695 0.54955 0.56202 0.60955 Eigenvalues --- 0.64658 0.68365 1.29424 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 255 254 253 252 251 250 249 248 247 246 RFO step: Lambda=-3.17435128D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72891029D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005370 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27545 -0.00000 0.00000 -0.00000 -0.00000 3.27545 R2 3.23734 0.00000 0.00000 0.00000 0.00000 3.23734 R3 2.56532 -0.00000 0.00000 -0.00000 -0.00000 2.56532 R4 2.53478 0.00000 0.00000 0.00000 0.00000 2.53478 R5 2.65006 0.00000 0.00000 0.00000 0.00000 2.65006 R6 1.83392 -0.00000 0.00000 0.00000 0.00000 1.83392 R7 2.54774 0.00000 0.00000 0.00000 0.00000 2.54775 R8 2.54093 -0.00000 0.00000 -0.00000 -0.00000 2.54093 R9 2.72097 0.00000 0.00000 0.00000 0.00000 2.72097 R10 2.49165 0.00000 0.00000 -0.00000 -0.00000 2.49165 R11 2.56303 0.00000 0.00000 0.00000 0.00000 2.56303 R12 2.48691 -0.00000 0.00000 0.00000 0.00000 2.48691 R13 2.45779 0.00000 0.00000 0.00000 0.00000 2.45779 R14 2.60049 -0.00000 0.00000 -0.00000 -0.00000 2.60049 R15 2.18994 0.00000 0.00000 -0.00000 -0.00000 2.18994 R16 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R17 2.03596 -0.00000 0.00000 -0.00000 -0.00000 2.03596 R18 2.92436 -0.00000 0.00000 -0.00000 -0.00000 2.92436 R19 2.05397 -0.00000 0.00000 -0.00000 -0.00000 2.05397 R20 2.05527 -0.00000 0.00000 0.00000 0.00000 2.05527 R21 2.95011 0.00000 0.00000 0.00000 0.00000 2.95011 R22 2.86655 -0.00000 0.00000 -0.00000 -0.00000 2.86655 R23 2.88940 -0.00000 0.00000 -0.00000 -0.00000 2.88940 R24 2.83308 0.00000 0.00000 -0.00000 -0.00000 2.83308 R25 2.06002 -0.00000 0.00000 -0.00000 -0.00000 2.06002 R26 2.05621 -0.00000 0.00000 -0.00000 -0.00000 2.05621 R27 2.05719 0.00000 0.00000 0.00000 0.00000 2.05719 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58350 -0.00000 0.00000 -0.00000 -0.00000 2.58350 R30 2.03345 0.00000 0.00000 0.00000 0.00000 2.03345 R31 2.77062 -0.00000 0.00000 -0.00000 -0.00000 2.77062 R32 2.69818 -0.00000 0.00000 0.00000 0.00000 2.69818 R33 2.64210 -0.00000 0.00000 -0.00000 -0.00000 2.64210 R34 2.64100 -0.00000 0.00000 -0.00000 -0.00000 2.64100 R35 2.61008 0.00000 0.00000 0.00000 0.00000 2.61008 R36 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 R37 2.64216 -0.00000 0.00000 -0.00000 -0.00000 2.64216 R38 2.04139 -0.00000 0.00000 -0.00000 -0.00000 2.04139 R39 2.63992 -0.00000 0.00000 0.00000 0.00000 2.63992 R40 2.61246 -0.00000 0.00000 -0.00000 -0.00000 2.61246 R41 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R42 2.04052 0.00000 0.00000 0.00000 0.00000 2.04052 R43 2.62831 -0.00000 0.00000 -0.00000 -0.00000 2.62831 R44 2.62607 -0.00000 0.00000 0.00000 0.00000 2.62607 R45 2.61276 -0.00000 0.00000 0.00000 0.00000 2.61276 R46 2.03734 -0.00000 0.00000 -0.00000 -0.00000 2.03734 R47 2.61238 -0.00000 0.00000 -0.00000 -0.00000 2.61238 R48 2.62243 -0.00000 0.00000 0.00000 0.00000 2.62243 R49 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60803 -0.00000 0.00000 -0.00000 -0.00000 2.60803 R51 2.04075 0.00000 0.00000 0.00000 0.00000 2.04075 A1 1.56128 0.00000 0.00000 0.00000 0.00000 1.56128 A2 1.86094 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000339 0.000006 NO RMS Displacement 0.000054 0.000004 NO Predicted change in Energy=-2.490461D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901142 8.086294 6.690735 2 9 0 -1.728375 11.014373 3.034125 3 9 0 2.309245 9.219958 -0.088451 4 8 0 1.183030 8.321566 4.465793 5 7 0 1.082091 11.276541 4.991514 6 7 0 2.353290 11.065680 5.388072 7 7 0 2.189091 12.999850 4.228910 8 7 0 -0.473189 7.322531 6.508626 9 7 0 3.562748 4.012975 12.045124 10 6 0 2.973031 12.125805 4.907900 11 6 0 1.006448 12.426902 4.299483 12 6 0 0.044181 10.308588 5.234527 13 6 0 0.064051 9.132852 4.228538 14 6 0 -1.251562 8.307412 4.386440 15 6 0 -1.243519 7.077572 3.477986 16 6 0 -1.419505 7.883118 5.814508 17 6 0 -2.169782 7.365909 8.062216 18 6 0 -0.873565 7.026032 7.791394 19 6 0 2.812853 4.525957 11.325764 20 6 0 0.072007 6.389150 8.713279 21 6 0 -0.186708 6.321789 10.085619 22 6 0 0.705742 5.710519 10.944443 23 6 0 1.886735 5.156813 10.440905 24 6 0 2.159035 5.224960 9.072409 25 6 0 1.257259 5.835891 8.221088 26 6 0 0.181203 9.636757 2.802573 27 6 0 1.215637 9.197580 1.983114 28 6 0 1.303590 9.659268 0.682835 29 6 0 0.394444 10.553041 0.148339 30 6 0 -0.638785 11.002661 0.958324 31 6 0 -0.723227 10.538852 2.255418 32 1 0 4.028605 12.277139 5.059662 33 1 0 0.081362 12.794393 3.887267 34 1 0 1.035054 7.887702 5.321172 35 1 0 -2.084292 8.956762 4.115787 36 1 0 -2.728237 7.215792 8.969679 37 1 0 -1.085681 6.764920 10.490648 38 1 0 0.501083 5.664486 12.004136 39 1 0 3.072561 4.797591 8.685231 40 1 0 1.460688 5.884120 7.161723 41 1 0 1.945498 8.504579 2.369606 42 1 0 0.500685 10.889591 -0.871967 43 1 0 -1.373832 11.707983 0.599931 44 1 0 -0.910529 10.826668 5.195703 45 1 0 0.187951 9.910934 6.236566 46 1 0 -0.383967 6.452754 3.711927 47 1 0 -2.151500 6.493587 3.618069 48 1 0 -1.181161 7.376818 2.433268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829060 0.000000 3 F 8.625004 5.410432 0.000000 4 O 4.656842 4.216297 4.776673 0.000000 5 N 5.378770 3.434941 5.616180 3.003073 0.000000 6 N 6.179217 4.712079 5.779354 3.122542 1.348209 7 N 7.490933 4.551502 5.739479 4.791098 2.185591 8 N 2.551755 5.222771 7.406996 2.813236 4.511620 9 N 9.329699 12.578300 13.263015 9.037327 10.424320 10 C 7.348609 5.181653 5.817910 4.227506 2.074583 11 C 6.310961 3.328006 5.588893 4.112496 1.344604 12 C 3.966618 2.912362 5.886401 2.415820 1.439877 13 C 3.993754 2.859988 4.866710 1.402351 2.492778 14 C 2.842496 3.063290 5.791091 2.435926 3.824628 15 C 3.753264 3.991302 5.470962 2.900245 5.032948 16 C 1.733293 4.198890 7.108842 2.963858 4.295418 17 C 1.713126 6.227986 9.483277 5.008880 5.941121 18 C 2.539030 6.266511 8.776989 4.119176 5.452590 19 C 8.173691 11.466192 12.351986 8.007632 9.417464 20 C 3.976254 7.542337 9.512579 4.796847 6.225624 21 C 4.691147 8.609334 10.869262 6.120272 7.218678 22 C 6.062008 9.830000 11.688119 7.001305 8.158406 23 C 6.750510 10.111399 11.294024 6.798001 8.233734 24 C 6.282117 9.224431 9.995195 5.635820 7.378017 25 C 4.969768 7.914244 9.033660 4.504034 6.329415 26 C 5.198326 2.365994 3.613904 2.345141 2.879575 27 C 6.351734 3.615600 2.342618 2.632900 3.659287 28 C 7.499925 4.069113 1.341349 4.014318 4.607532 29 C 7.729727 3.612056 2.345131 4.923592 4.944963 30 C 6.817918 2.344418 3.600645 4.775942 4.393524 31 C 5.516375 1.357507 4.053282 3.665506 3.359997 32 H 8.261051 6.232190 6.229415 4.908822 3.112520 33 H 6.238666 2.677959 5.791923 4.642687 2.127134 34 H 4.172383 4.758486 5.715111 0.970468 3.405160 35 H 2.838189 2.351686 6.086711 3.346844 4.021723 36 H 2.445660 7.117565 10.556639 6.066773 6.843543 37 H 4.413759 8.606430 11.378492 6.623374 7.436023 38 H 6.758144 10.679553 12.733479 8.021953 9.000533 39 H 7.104837 9.676381 9.854820 5.813122 7.718957 40 H 4.908866 7.316193 8.025764 3.645034 5.825062 41 H 6.506692 4.498666 2.585754 2.238046 3.911988 42 H 8.753591 4.499093 2.583111 5.962552 5.904928 43 H 7.248944 2.555797 4.497688 5.740231 5.050119 44 H 3.702338 2.318733 6.393023 3.345339 2.052953 45 H 3.616362 3.891723 6.706949 2.579130 2.052930 46 H 4.228229 4.803666 5.417904 2.552694 5.201498 47 H 3.541180 4.577940 6.408560 3.896053 5.934569 48 H 4.646259 3.727234 4.683926 3.257776 5.184089 6 7 8 9 10 6 N 0.000000 7 N 2.260892 0.000000 8 N 4.822425 6.672090 0.000000 9 N 9.773422 11.989331 7.608860 0.000000 10 C 1.318526 1.356297 6.124557 10.821541 0.000000 11 C 2.202711 1.316014 5.755366 11.718524 2.080451 12 C 2.434902 3.585358 3.287482 9.919642 3.462243 13 C 3.212625 4.412422 2.960522 9.977627 4.228648 14 C 4.648255 5.820815 2.465670 10.013751 5.718325 15 C 5.700041 6.886224 3.136589 10.290180 6.731167 16 C 4.954243 6.458872 1.300605 8.866872 6.173873 17 C 6.426315 8.089208 2.300859 7.743876 7.684715 18 C 5.701518 7.599846 1.376120 6.844969 7.008461 19 C 8.845075 11.070739 6.467125 1.158867 9.948484 20 C 6.175045 8.263955 2.455389 5.378909 7.470346 21 C 7.143041 9.194670 3.725377 4.819617 8.395197 22 C 7.890844 10.021629 4.864661 3.500805 9.095953 23 C 7.788677 10.009671 5.071724 2.586678 8.964432 24 C 6.908406 9.160202 4.231003 3.503762 8.101074 25 C 6.047971 8.253975 2.852556 4.823023 7.313283 26 C 3.666686 4.168507 4.417997 11.335189 4.292093 27 C 4.046949 4.521998 5.181525 11.559979 4.496366 28 C 5.021865 4.951591 6.523582 12.887437 5.169334 29 C 5.617356 5.085145 7.186253 13.940736 5.637031 30 C 5.345948 4.762603 6.661579 13.763202 5.468621 31 C 4.422220 4.293341 5.338260 12.521781 4.818340 32 H 2.093362 2.143891 6.849363 10.830979 1.077111 33 H 3.225295 2.145101 6.092645 12.481345 3.138543 34 H 3.441187 5.353401 2.001064 8.161757 4.678469 35 H 5.075271 5.883975 3.315425 10.918080 6.020531 36 H 7.312418 8.950437 3.339673 7.700187 8.550482 37 H 7.507286 9.423792 4.067257 5.621164 8.739526 38 H 8.739328 10.821787 5.822280 3.478930 9.910386 39 H 7.118816 9.376373 4.866752 3.484937 8.245051 40 H 5.548976 7.730820 2.497087 5.636261 6.806286 41 H 3.979532 4.870710 4.937486 10.789145 4.540048 42 H 6.530792 5.772595 8.255029 14.950429 6.406838 43 H 6.101663 5.247174 7.413233 14.648392 6.134198 44 H 3.278208 3.907052 3.767494 10.646651 4.105195 45 H 2.596550 4.192451 2.685322 8.939492 3.798378 46 H 5.619708 7.053535 2.930187 9.537885 6.699500 47 H 6.658084 7.845082 3.443718 10.479566 7.723106 48 H 5.901772 6.797163 4.136752 11.234229 6.777462 11 12 13 14 15 11 C 0.000000 12 C 2.507492 0.000000 13 C 3.426939 1.547503 0.000000 14 C 4.698550 2.530397 1.561129 0.000000 15 C 5.861104 3.896546 2.548969 1.529006 0.000000 16 C 5.369033 2.891653 2.505609 1.499202 2.477742 17 C 7.061178 4.642932 4.775896 3.903957 4.685751 18 C 6.700544 4.260869 4.244026 3.657667 4.329551 19 C 10.726446 8.843502 8.896629 8.886680 9.195244 20 C 7.537189 5.240657 5.257459 4.914580 5.441767 21 C 8.495610 6.283388 6.501566 6.128397 6.734157 22 C 9.452815 7.360913 7.564887 7.319992 7.836863 23 C 9.557518 7.552626 7.597668 7.512105 7.872105 24 C 8.716493 6.711574 6.566861 6.564449 6.804933 25 C 7.673547 5.513268 5.313582 5.206450 5.503878 26 C 3.272106 2.526763 1.516911 2.515673 3.005901 27 C 3.979679 3.630198 2.524335 3.557450 3.574427 28 C 4.563796 4.767140 3.792832 4.698192 4.578841 29 C 4.595422 5.104092 4.332911 5.070867 5.084128 30 C 3.987305 4.385669 3.832032 4.403618 4.703268 31 C 3.276386 3.084968 2.547517 3.130451 3.707538 32 H 3.119893 4.447628 5.127864 6.640190 7.571822 33 H 1.077384 2.827670 3.677451 4.707320 5.882589 34 H 4.652849 2.617256 1.920181 2.505692 3.040648 35 H 4.650622 2.758516 2.158494 1.090113 2.155236 36 H 7.931852 5.585969 5.826698 4.937436 5.690534 37 H 8.646709 6.439020 6.792865 6.298266 7.021403 38 H 10.263885 8.222168 8.525285 8.251431 8.816784 39 H 9.039358 7.172833 6.907079 7.035374 7.137385 40 H 7.155889 5.029562 4.594391 4.575024 4.723027 41 H 4.471114 3.882941 2.718491 3.785194 3.665336 42 H 5.418765 6.151035 5.412202 6.114644 6.041178 43 H 4.457495 5.044655 4.676066 5.090824 5.453520 44 H 2.653066 1.086915 2.180419 2.667932 4.137288 45 H 3.279074 1.087603 2.157068 2.840149 4.205569 46 H 6.161892 4.167623 2.765959 2.155793 1.088097 47 H 6.755826 4.689156 3.499580 2.165697 1.088619 48 H 5.811346 4.236012 2.803070 2.164681 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.425410 0.000000 18 C 2.222774 1.367128 0.000000 19 C 7.717339 6.598691 5.686108 0.000000 20 C 3.586004 2.530526 1.466151 4.220047 0.000000 21 C 4.711680 3.019425 2.496237 3.709493 1.398137 22 C 5.962641 4.395018 3.763841 2.447143 2.416661 23 C 6.306148 5.195536 4.258303 1.427813 2.792236 24 C 5.521383 4.933843 3.752536 2.448201 2.416609 25 C 4.140994 3.756435 2.478202 3.711443 1.397559 26 C 3.835266 6.192553 5.728591 10.280595 6.745022 27 C 4.832324 7.195245 6.543432 10.566942 7.381754 28 C 6.074867 8.472252 7.887049 11.912207 8.757768 29 C 6.521071 8.908564 8.512575 12.927075 9.528912 30 C 5.824397 8.126204 7.909460 12.702178 9.051467 31 C 4.494980 6.773402 6.558165 11.442462 7.717279 32 H 7.039823 8.459048 7.685555 10.041061 7.979473 33 H 5.485205 7.208764 7.030510 11.452480 8.019826 34 H 2.503649 4.249301 3.238409 7.107532 3.831384 35 H 2.116673 4.255869 4.324773 9.777414 5.690272 36 H 3.480404 1.076056 2.205487 6.594696 2.930946 37 H 4.819554 2.726490 2.720137 4.572630 2.154179 38 H 6.849999 5.056392 4.635802 2.664717 3.396907 39 H 6.159560 5.870823 4.619177 2.667141 3.396641 40 H 3.755861 4.023295 2.673796 4.583906 2.142620 41 H 4.855595 7.116031 6.287209 9.838419 6.944580 42 H 7.578585 9.968317 9.584856 13.950863 10.597862 43 H 6.467108 8.670226 8.595817 13.570310 9.808509 44 H 3.050649 4.666847 4.602587 9.546736 5.747198 45 H 2.621848 3.920338 3.444846 7.860535 4.307030 46 H 2.745747 4.790407 4.148542 8.479547 5.022498 47 H 2.700177 4.528986 4.396959 9.376829 5.560221 48 H 3.427234 5.715115 5.378399 10.156576 6.479542 21 22 23 24 25 21 C 0.000000 22 C 1.381194 0.000000 23 C 2.404696 1.398172 0.000000 24 C 2.780673 2.419161 1.396987 0.000000 25 C 2.407824 2.781466 2.405197 1.382456 0.000000 26 C 8.010438 9.054310 9.017918 7.917488 6.705578 27 C 8.711334 9.629382 9.397468 8.181065 7.086255 28 C 10.088215 11.011386 10.762531 9.527845 8.452550 29 C 10.816227 11.836502 11.716788 10.542356 9.389634 30 C 10.267544 11.381436 11.422414 10.346401 9.112532 31 C 8.909743 10.042604 10.138069 9.111325 7.850438 32 H 8.859757 9.422980 9.178476 8.326503 7.691856 33 H 8.965825 10.018725 10.224586 9.407377 8.281635 34 H 5.161854 6.039018 5.864706 4.735537 3.559328 35 H 6.795793 8.059337 8.379486 7.516666 6.144859 36 H 2.916150 4.237658 5.263255 5.278199 4.283537 37 H 1.081002 2.127648 3.379902 3.861484 3.391662 38 H 2.141451 1.080256 2.149756 3.396617 3.861688 39 H 3.860971 3.396955 2.148863 1.080315 2.142152 40 H 3.384470 3.861224 3.385783 2.138434 1.079798 41 H 8.297453 9.103383 8.738241 7.465190 6.468029 42 H 11.891426 12.903192 12.758015 11.564116 10.430529 43 H 10.972630 12.136849 12.263518 11.238043 9.974273 44 H 6.687984 7.863544 8.214869 7.471961 6.225762 45 H 5.276129 6.330537 6.569931 5.821128 4.657008 46 H 6.378088 7.351711 7.219051 6.058804 4.838044 47 H 6.761591 7.902706 8.040235 7.066820 5.765412 48 H 7.788485 8.875644 8.857915 7.737287 6.466777 26 27 28 29 30 26 C 0.000000 27 C 1.390842 0.000000 28 C 2.398655 1.382612 0.000000 29 C 2.816027 2.424465 1.382412 0.000000 30 C 2.437074 2.783414 2.377692 1.387731 0.000000 31 C 1.389658 2.373258 2.711950 2.385199 1.380110 32 H 5.183490 5.182820 5.782350 6.348286 6.342696 33 H 3.340238 4.224860 4.646637 4.370499 3.508222 34 H 3.183017 3.590407 4.972397 5.854282 5.615973 35 H 2.705437 3.936472 4.874055 4.942963 4.030480 36 H 7.235959 8.264001 9.534043 9.935009 9.104285 37 H 8.304152 9.142868 10.501384 11.113235 10.441426 38 H 10.027463 10.649611 12.032213 12.824557 12.320933 39 H 8.147585 8.229608 9.529087 10.638423 10.582159 40 H 5.892500 6.152809 7.500160 8.492541 8.312004 41 H 2.140567 1.078112 2.142557 3.396468 3.861432 42 H 3.895370 3.394929 2.139103 1.079619 2.158967 43 H 3.399962 3.862728 3.372343 2.159775 1.079916 44 H 2.887012 4.182731 5.160535 5.220509 4.249730 45 H 3.444928 4.433607 5.670266 6.125476 5.453000 46 H 3.359198 3.616849 4.722814 5.487935 5.324370 47 H 3.998257 4.617604 5.529447 5.916082 5.449248 48 H 2.664535 3.043428 3.800997 4.218035 3.951755 31 32 33 34 35 31 C 0.000000 32 H 5.784922 0.000000 33 H 2.897888 4.150035 0.000000 34 H 4.418031 5.319482 5.200118 0.000000 35 H 2.795796 7.020207 4.412446 3.510863 0.000000 36 H 7.755262 9.303783 8.052673 5.284451 5.196721 37 H 9.066033 9.275564 9.017825 5.699267 6.814709 38 H 10.967948 10.217451 10.811813 7.063272 8.930246 39 H 9.418736 8.366744 9.793701 5.001711 8.048084 40 H 7.106887 7.203023 7.770230 2.753749 5.593366 41 H 3.357589 5.080152 4.917398 3.149792 4.415068 42 H 3.376613 7.039583 5.143385 6.903033 5.941012 43 H 2.128565 7.028475 3.755589 6.533559 4.520532 44 H 2.960269 5.149506 2.562770 3.526834 2.457740 45 H 4.132077 4.662043 3.720874 2.376762 3.251344 46 H 4.351174 7.430386 6.361105 2.581155 3.053565 47 H 4.501217 8.586114 6.690164 3.872756 2.513856 48 H 3.199968 7.619236 5.749625 3.675949 2.478455 36 37 38 39 40 36 H 0.000000 37 H 2.283555 0.000000 38 H 4.694996 2.453451 0.000000 39 H 6.291093 4.941749 4.287088 0.000000 40 H 4.752804 4.282704 4.941461 2.469768 0.000000 41 H 8.189367 8.841142 10.147740 7.409396 5.483268 42 H 10.990029 12.191739 13.895889 11.621835 9.514017 43 H 9.595148 11.060885 13.042049 11.528053 9.220032 44 H 5.530405 6.675696 8.659996 8.024436 5.823803 45 H 4.820566 5.442128 7.169047 6.361070 4.323310 46 H 5.807046 6.822090 8.376479 6.278607 3.953124 47 H 5.430831 6.960024 8.834575 7.472840 5.096747 48 H 6.718932 8.081146 9.867297 7.989594 5.618346 41 42 43 44 45 41 H 0.000000 42 H 4.275929 0.000000 43 H 4.940800 2.519933 0.000000 44 H 4.640669 6.229936 4.702391 0.000000 45 H 4.474392 7.182396 6.118840 1.768792 0.000000 46 H 3.382043 6.440513 6.187227 4.648653 4.319711 47 H 4.731611 6.820511 6.074854 4.775409 4.899778 48 H 3.324439 5.108107 4.707147 4.427838 4.770879 46 47 48 46 H 0.000000 47 H 1.770494 0.000000 48 H 1.767592 1.767883 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393427 0.0703518 0.0656439 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.7057391588 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.6659166036 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65150.chk" B after Tr= 0.000026 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= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 2999 2894. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2151 1181. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54787844 A.U. after 4 cycles NFock= 4 Conv=0.78D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000294 0.000000518 -0.000000564 2 9 0.000000964 0.000001060 0.000000255 3 9 0.000000939 0.000000789 0.000000512 4 8 0.000000071 0.000000082 0.000000049 5 7 0.000000891 -0.000000397 0.000000830 6 7 0.000000413 -0.000000363 0.000000853 7 7 0.000001424 -0.000000116 0.000001417 8 7 -0.000000397 -0.000000013 -0.000000493 9 7 -0.000002169 -0.000002303 -0.000000584 10 6 0.000000940 -0.000000516 0.000001082 11 6 0.000001273 0.000000163 0.000000929 12 6 0.000000525 0.000000315 0.000000390 13 6 0.000000377 0.000000067 0.000000114 14 6 0.000000048 0.000000689 -0.000000256 15 6 -0.000000081 0.000000802 -0.000000629 16 6 -0.000000165 0.000000339 -0.000000341 17 6 -0.000000819 0.000000029 -0.000000623 18 6 -0.000000713 -0.000000156 -0.000000620 19 6 -0.000001725 -0.000001896 -0.000000382 20 6 -0.000001001 -0.000000697 -0.000000458 21 6 -0.000001290 -0.000000926 -0.000000507 22 6 -0.000001681 -0.000001281 -0.000000544 23 6 -0.000001542 -0.000001593 -0.000000543 24 6 -0.000001264 -0.000001289 -0.000000498 25 6 -0.000001086 -0.000000774 -0.000000565 26 6 0.000000621 0.000000683 0.000000283 27 6 0.000000694 0.000000578 0.000000266 28 6 0.000001197 0.000000740 0.000000323 29 6 0.000001235 0.000001211 0.000000479 30 6 0.000001264 0.000001300 0.000000372 31 6 0.000001000 0.000000982 0.000000330 32 1 0.000000941 -0.000000834 0.000001390 33 1 0.000001184 0.000000407 0.000000893 34 1 -0.000000136 -0.000000155 -0.000000015 35 1 0.000000329 0.000000912 -0.000000276 36 1 -0.000000871 -0.000000003 -0.000000799 37 1 -0.000001167 -0.000000838 -0.000000615 38 1 -0.000001705 -0.000001532 -0.000000591 39 1 -0.000001367 -0.000001404 -0.000000449 40 1 -0.000000890 -0.000000655 -0.000000414 41 1 0.000000466 0.000000277 0.000000236 42 1 0.000001542 0.000001391 0.000000538 43 1 0.000001531 0.000001514 0.000000452 44 1 0.000000578 0.000000375 0.000000345 45 1 0.000000205 -0.000000159 0.000000299 46 1 -0.000000226 0.000000574 -0.000000559 47 1 -0.000000201 0.000001031 -0.000000829 48 1 0.000000139 0.000001070 -0.000000484 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002303 RMS 0.000000862 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000230 RMS 0.000000050 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= 4.91D-11 DEPred=-2.49D-11 R=-1.97D+00 Trust test=-1.97D+00 RLast= 1.54D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 Eigenvalues --- 0.00173 0.00196 0.00310 0.00371 0.00691 Eigenvalues --- 0.00860 0.01142 0.01376 0.01700 0.01776 Eigenvalues --- 0.01839 0.01878 0.01945 0.02113 0.02127 Eigenvalues --- 0.02183 0.02194 0.02222 0.02231 0.02237 Eigenvalues --- 0.02247 0.02257 0.02267 0.02281 0.02296 Eigenvalues --- 0.02310 0.02319 0.02320 0.02335 0.02404 Eigenvalues --- 0.02503 0.02589 0.02658 0.03770 0.04565 Eigenvalues --- 0.04861 0.05001 0.05392 0.05463 0.05590 Eigenvalues --- 0.05706 0.06019 0.06601 0.06758 0.07133 Eigenvalues --- 0.07617 0.08081 0.08322 0.09526 0.12798 Eigenvalues --- 0.15292 0.15551 0.15887 0.15922 0.15996 Eigenvalues --- 0.16001 0.16001 0.16003 0.16006 0.16021 Eigenvalues --- 0.16031 0.16130 0.16233 0.16700 0.17182 Eigenvalues --- 0.19021 0.19625 0.20968 0.22059 0.22245 Eigenvalues --- 0.22712 0.23006 0.23139 0.23777 0.24111 Eigenvalues --- 0.24488 0.24647 0.24897 0.25001 0.25008 Eigenvalues --- 0.25607 0.25786 0.26023 0.26425 0.27438 Eigenvalues --- 0.29720 0.29863 0.30634 0.30965 0.32535 Eigenvalues --- 0.33769 0.34294 0.34803 0.34988 0.35047 Eigenvalues --- 0.35136 0.35329 0.35526 0.35894 0.35955 Eigenvalues --- 0.35992 0.36022 0.36034 0.36084 0.36179 Eigenvalues --- 0.36504 0.36575 0.36637 0.37341 0.38356 Eigenvalues --- 0.39233 0.41306 0.41933 0.42929 0.43212 Eigenvalues --- 0.43499 0.44250 0.46140 0.46472 0.47200 Eigenvalues --- 0.47266 0.47540 0.48007 0.48353 0.48635 Eigenvalues --- 0.48856 0.50051 0.51082 0.52332 0.52822 Eigenvalues --- 0.53079 0.53695 0.54955 0.56202 0.60955 Eigenvalues --- 0.64658 0.68365 1.29424 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 256 255 254 253 252 251 250 249 248 247 RFO step: Lambda=-4.77013422D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.45169 0.54831 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002919 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27545 0.00000 0.00000 -0.00000 -0.00000 3.27545 R2 3.23734 -0.00000 -0.00000 0.00000 -0.00000 3.23734 R3 2.56532 0.00000 0.00000 0.00000 0.00000 2.56532 R4 2.53478 -0.00000 -0.00000 -0.00000 -0.00000 2.53478 R5 2.65006 -0.00000 -0.00000 -0.00000 -0.00000 2.65006 R6 1.83392 0.00000 -0.00000 0.00000 0.00000 1.83392 R7 2.54775 -0.00000 -0.00000 -0.00000 -0.00000 2.54775 R8 2.54093 0.00000 0.00000 0.00000 0.00000 2.54093 R9 2.72097 -0.00000 -0.00000 -0.00000 -0.00000 2.72097 R10 2.49165 0.00000 0.00000 0.00000 0.00000 2.49165 R11 2.56303 -0.00000 -0.00000 -0.00000 -0.00000 2.56303 R12 2.48691 0.00000 -0.00000 -0.00000 -0.00000 2.48691 R13 2.45779 -0.00000 -0.00000 0.00000 -0.00000 2.45779 R14 2.60049 0.00000 0.00000 0.00000 0.00000 2.60049 R15 2.18994 -0.00000 0.00000 0.00000 0.00000 2.18994 R16 2.03545 -0.00000 -0.00000 -0.00000 -0.00000 2.03545 R17 2.03596 0.00000 0.00000 -0.00000 0.00000 2.03596 R18 2.92436 0.00000 0.00000 0.00000 0.00000 2.92436 R19 2.05397 0.00000 0.00000 -0.00000 -0.00000 2.05397 R20 2.05527 0.00000 -0.00000 0.00000 -0.00000 2.05527 R21 2.95011 -0.00000 -0.00000 -0.00000 -0.00000 2.95011 R22 2.86655 0.00000 0.00000 0.00000 0.00000 2.86655 R23 2.88940 0.00000 0.00000 0.00000 0.00000 2.88940 R24 2.83308 -0.00000 0.00000 -0.00000 0.00000 2.83308 R25 2.06002 -0.00000 0.00000 -0.00000 0.00000 2.06002 R26 2.05621 0.00000 0.00000 0.00000 0.00000 2.05621 R27 2.05719 -0.00000 -0.00000 -0.00000 -0.00000 2.05719 R28 2.05700 -0.00000 -0.00000 -0.00000 -0.00000 2.05700 R29 2.58350 0.00000 0.00000 -0.00000 0.00000 2.58350 R30 2.03345 -0.00000 -0.00000 -0.00000 -0.00000 2.03345 R31 2.77062 0.00000 0.00000 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3.14038 D97 0.00048 0.00000 0.00000 -0.00000 0.00000 0.00048 D98 -3.13370 -0.00000 0.00000 0.00000 0.00000 -3.13370 D99 3.13956 0.00000 0.00000 -0.00000 0.00000 3.13957 D100 0.00539 -0.00000 0.00000 0.00000 0.00000 0.00539 D101 3.13400 -0.00000 -0.00000 -0.00000 -0.00000 3.13400 D102 -0.01415 0.00000 0.00000 -0.00000 0.00000 -0.01415 D103 -0.00351 -0.00000 0.00000 0.00000 0.00000 -0.00351 D104 3.13152 0.00000 0.00000 0.00000 0.00000 3.13152 D105 0.03077 0.00000 -0.00000 0.00000 -0.00000 0.03077 D106 -3.13430 0.00000 0.00000 0.00000 0.00000 -3.13430 D107 -3.11498 -0.00000 -0.00000 -0.00000 -0.00000 -3.11498 D108 0.00313 0.00000 -0.00000 0.00000 -0.00000 0.00313 D109 -3.14026 0.00000 0.00000 0.00000 0.00000 -3.14026 D110 -0.00066 0.00000 -0.00000 -0.00000 -0.00000 -0.00066 D111 0.00795 -0.00000 -0.00000 -0.00000 -0.00000 0.00795 D112 -3.13564 -0.00000 -0.00000 -0.00000 -0.00000 -3.13564 D113 -3.13826 -0.00000 -0.00000 0.00000 -0.00000 -3.13826 D114 -0.00363 -0.00000 -0.00000 -0.00000 -0.00000 -0.00363 D115 0.00533 0.00000 0.00000 0.00000 0.00000 0.00534 D116 3.13996 0.00000 0.00000 0.00000 0.00000 3.13996 D117 -0.00564 -0.00000 -0.00000 -0.00000 -0.00000 -0.00564 D118 3.13151 -0.00000 0.00000 0.00000 0.00000 3.13151 D119 -3.14016 -0.00000 -0.00000 -0.00000 -0.00000 -3.14016 D120 -0.00302 -0.00000 0.00000 0.00000 0.00000 -0.00302 D121 3.11986 0.00000 0.00000 0.00000 0.00000 3.11986 D122 0.00151 0.00000 0.00000 -0.00000 0.00000 0.00151 D123 -0.01739 0.00000 0.00000 0.00000 0.00000 -0.01739 D124 -3.13574 -0.00000 -0.00000 -0.00000 -0.00000 -3.13574 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 0.000029 0.000004 NO Predicted change in Energy=-2.556003D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901152 8.086281 6.690733 2 9 0 -1.728368 11.014383 3.034130 3 9 0 2.309231 9.219942 -0.088457 4 8 0 1.183024 8.321558 4.465790 5 7 0 1.082105 11.276533 4.991512 6 7 0 2.353303 11.065663 5.388068 7 7 0 2.189115 12.999836 4.228908 8 7 0 -0.473191 7.322539 6.508630 9 7 0 3.562760 4.013000 12.045128 10 6 0 2.973050 12.125785 4.907895 11 6 0 1.006468 12.426895 4.299482 12 6 0 0.044189 10.308588 5.234527 13 6 0 0.064049 9.132851 4.228537 14 6 0 -1.251569 8.307418 4.386444 15 6 0 -1.243537 7.077581 3.477986 16 6 0 -1.419509 7.883122 5.814510 17 6 0 -2.169791 7.365895 8.062212 18 6 0 -0.873570 7.026029 7.791394 19 6 0 2.812863 4.525978 11.325767 20 6 0 0.072005 6.389152 8.713281 21 6 0 -0.186734 6.321745 10.085614 22 6 0 0.705720 5.710481 10.944438 23 6 0 1.886740 5.156827 10.440907 24 6 0 2.159063 5.225018 9.072419 25 6 0 1.257283 5.835942 8.221096 26 6 0 0.181200 9.636755 2.802573 27 6 0 1.215629 9.197572 1.983110 28 6 0 1.303581 9.659258 0.682832 29 6 0 0.394440 10.553037 0.148338 30 6 0 -0.638784 11.002665 0.958325 31 6 0 -0.723226 10.538857 2.255421 32 1 0 4.028625 12.277112 5.059656 33 1 0 0.081383 12.794392 3.887268 34 1 0 1.035048 7.887698 5.321171 35 1 0 -2.084295 8.956775 4.115795 36 1 0 -2.728249 7.215772 8.969673 37 1 0 -1.085729 6.764834 10.490639 38 1 0 0.501043 5.664413 12.004126 39 1 0 3.072609 4.797689 8.685246 40 1 0 1.460731 5.884205 7.161737 41 1 0 1.945486 8.504565 2.369601 42 1 0 0.500680 10.889587 -0.871968 43 1 0 -1.373828 11.707991 0.599935 44 1 0 -0.910518 10.826674 5.195704 45 1 0 0.187958 9.910933 6.236566 46 1 0 -0.383984 6.452761 3.711917 47 1 0 -2.151518 6.493598 3.618076 48 1 0 -1.181189 7.376830 2.433268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829073 0.000000 3 F 8.625004 5.410432 0.000000 4 O 4.656846 4.216297 4.776672 0.000000 5 N 5.378791 3.434942 5.616181 3.003072 0.000000 6 N 6.179235 4.712079 5.779356 3.122542 1.348209 7 N 7.490955 4.551504 5.739483 4.791098 2.185591 8 N 2.551755 5.222770 7.406994 2.813233 4.511614 9 N 9.329701 12.578294 13.263011 9.037322 10.424301 10 C 7.348629 5.181654 5.817913 4.227505 2.074583 11 C 6.310983 3.328008 5.588895 4.112496 1.344604 12 C 3.966638 2.912362 5.886402 2.415820 1.439876 13 C 3.993762 2.859988 4.866710 1.402351 2.492777 14 C 2.842495 3.063290 5.791091 2.435926 3.824628 15 C 3.753252 3.991300 5.470959 2.900247 5.032948 16 C 1.733293 4.198893 7.108841 2.963857 4.295421 17 C 1.713126 6.227996 9.483277 5.008884 5.941138 18 C 2.539030 6.266515 8.776989 4.119177 5.452594 19 C 8.173693 11.466186 12.351982 8.007627 9.417447 20 C 3.976255 7.542338 9.512578 4.796846 6.225621 21 C 4.691147 8.609350 10.869273 6.120287 7.218708 22 C 6.062009 9.830011 11.688128 7.001316 8.158426 23 C 6.750512 10.111396 11.294021 6.797998 8.233720 24 C 6.282119 9.224413 9.995179 5.635800 7.377972 25 C 4.969770 7.914227 9.033644 4.504013 6.329370 26 C 5.198332 2.365994 3.613904 2.345141 2.879575 27 C 6.351737 3.615600 2.342618 2.632899 3.659288 28 C 7.499928 4.069113 1.341349 4.014318 4.607532 29 C 7.729731 3.612056 2.345132 4.923592 4.944964 30 C 6.817925 2.344418 3.600646 4.775942 4.393524 31 C 5.516384 1.357507 4.053282 3.665506 3.359997 32 H 8.261070 6.232191 6.229419 4.908822 3.112520 33 H 6.238689 2.677961 5.791924 4.642687 2.127133 34 H 4.172386 4.758486 5.715111 0.970468 3.405156 35 H 2.838190 2.351688 6.086712 3.346844 4.021722 36 H 2.445659 7.117575 10.556639 6.066777 6.843562 37 H 4.413759 8.606462 11.378514 6.623401 7.436083 38 H 6.758144 10.679573 12.733495 8.021972 9.000571 39 H 7.104839 9.676352 9.854793 5.813089 7.718886 40 H 4.908870 7.316162 8.025734 3.644989 5.824983 41 H 6.506692 4.498666 2.585754 2.238046 3.911988 42 H 8.753596 4.499093 2.583111 5.962552 5.904928 43 H 7.248953 2.555797 4.497688 5.740231 5.050120 44 H 3.702362 2.318732 6.393022 3.345339 2.052953 45 H 3.616382 3.891722 6.706950 2.579131 2.052930 46 H 4.228222 4.803661 5.417892 2.552693 5.201496 47 H 3.541160 4.577942 6.408559 3.896053 5.934569 48 H 4.646246 3.727229 4.683929 3.257784 5.184090 6 7 8 9 10 6 N 0.000000 7 N 2.260892 0.000000 8 N 4.822417 6.672084 0.000000 9 N 9.773397 11.989304 7.608861 0.000000 10 C 1.318526 1.356297 6.124550 10.821513 0.000000 11 C 2.202711 1.316014 5.755361 11.718502 2.080451 12 C 2.434902 3.585358 3.287477 9.919629 3.462243 13 C 3.212625 4.412423 2.960520 9.977621 4.228649 14 C 4.648254 5.820816 2.465671 10.013752 5.718325 15 C 5.700042 6.886224 3.136597 10.290193 6.731167 16 C 4.954244 6.458875 1.300605 8.866873 6.173874 17 C 6.426330 8.089226 2.300858 7.743879 7.684731 18 C 5.701520 7.599849 1.376120 6.844970 7.008464 19 C 8.845052 11.070715 6.467126 1.158867 9.948458 20 C 6.175040 8.263951 2.455389 5.378910 7.470340 21 C 7.143072 9.194702 3.725381 4.819617 8.395230 22 C 7.890865 10.021651 4.864664 3.500806 9.095975 23 C 7.788659 10.009653 5.071725 2.586678 8.964412 24 C 6.908351 9.160147 4.231001 3.503763 8.101014 25 C 6.047916 8.253923 2.852552 4.823024 7.313227 26 C 3.666687 4.168509 4.417995 11.335184 4.292095 27 C 4.046950 4.522001 5.181523 11.559974 4.496369 28 C 5.021866 4.951594 6.523580 12.887432 5.169337 29 C 5.617358 5.085149 7.186252 13.940730 5.637034 30 C 5.345949 4.762606 6.661578 13.763196 5.468624 31 C 4.422220 4.293343 5.338259 12.521775 4.818342 32 H 2.093362 2.143891 6.849355 10.830946 1.077111 33 H 3.225294 2.145101 6.092640 12.481326 3.138543 34 H 3.441182 5.353397 2.001062 8.161753 4.678465 35 H 5.075270 5.883975 3.315424 10.918079 6.020531 36 H 7.312437 8.950459 3.339673 7.700192 8.550502 37 H 7.507351 9.423859 4.067264 5.621163 8.739595 38 H 8.739370 10.821831 5.822284 3.478930 9.910431 39 H 7.118728 9.376286 4.866747 3.484937 8.244956 40 H 5.548883 7.730733 2.497080 5.636261 6.806191 41 H 3.979533 4.870712 4.937484 10.789140 4.540051 42 H 6.530794 5.772599 8.255028 14.950423 6.406842 43 H 6.101664 5.247177 7.413232 14.648386 6.134200 44 H 3.278208 3.907051 3.767491 10.646641 4.105195 45 H 2.596550 4.192450 2.685315 8.939479 3.798378 46 H 5.619706 7.053532 2.930200 9.537904 6.699497 47 H 6.658083 7.845084 3.443722 10.479577 7.723106 48 H 5.901777 6.797166 4.136760 11.234245 6.777467 11 12 13 14 15 11 C 0.000000 12 C 2.507492 0.000000 13 C 3.426940 1.547503 0.000000 14 C 4.698551 2.530397 1.561129 0.000000 15 C 5.861104 3.896547 2.548969 1.529006 0.000000 16 C 5.369037 2.891657 2.505609 1.499202 2.477742 17 C 7.061196 4.642946 4.775902 3.903956 4.685744 18 C 6.700549 4.260873 4.244028 3.657667 4.329553 19 C 10.726427 8.843491 8.896624 8.886681 9.195256 20 C 7.537187 5.240656 5.257458 4.914581 5.441773 21 C 8.495641 6.283413 6.501580 6.128402 6.734157 22 C 9.452836 7.360930 7.564897 7.319996 7.836866 23 C 9.557504 7.552617 7.597665 7.512106 7.872116 24 C 8.716446 6.711541 6.566843 6.564447 6.804951 25 C 7.673502 5.513234 5.313562 5.206447 5.503896 26 C 3.272107 2.526763 1.516911 2.515673 3.005899 27 C 3.979680 3.630198 2.524335 3.557449 3.574424 28 C 4.563797 4.767140 3.792832 4.698192 4.578838 29 C 4.595424 5.104092 4.332911 5.070867 5.084125 30 C 3.987306 4.385669 3.832032 4.403618 4.703265 31 C 3.276388 3.084967 2.547517 3.130451 3.707535 32 H 3.119893 4.447628 5.127864 6.640190 7.571822 33 H 1.077384 2.827669 3.677451 4.707320 5.882589 34 H 4.652846 2.617254 1.920180 2.505693 3.040653 35 H 4.650623 2.758514 2.158494 1.090114 2.155236 36 H 7.931873 5.585986 5.826705 4.937435 5.690526 37 H 8.646772 6.439070 6.792894 6.298275 7.021397 38 H 10.263925 8.222198 8.525303 8.251437 8.816783 39 H 9.039284 7.172782 6.907048 7.035369 7.137408 40 H 7.155813 5.029502 4.594353 4.575018 4.723054 41 H 4.471115 3.882941 2.718491 3.785193 3.665334 42 H 5.418767 6.151035 5.412202 6.114644 6.041174 43 H 4.457497 5.044655 4.676066 5.090824 5.453517 44 H 2.653066 1.086915 2.180419 2.667933 4.137288 45 H 3.279073 1.087603 2.157068 2.840149 4.205570 46 H 6.161889 4.167622 2.765956 2.155793 1.088097 47 H 6.755828 4.689157 3.499580 2.165697 1.088619 48 H 5.811347 4.236013 2.803073 2.164681 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.425409 0.000000 18 C 2.222775 1.367128 0.000000 19 C 7.717340 6.598693 5.686109 0.000000 20 C 3.586004 2.530526 1.466151 4.220048 0.000000 21 C 4.711683 3.019423 2.496237 3.709493 1.398137 22 C 5.962644 4.395018 3.763842 2.447144 2.416661 23 C 6.306149 5.195538 4.258304 1.427813 2.792236 24 C 5.521382 4.933847 3.752536 2.448202 2.416609 25 C 4.140992 3.756439 2.478202 3.711444 1.397559 26 C 3.835266 6.192558 5.728592 10.280590 6.745022 27 C 4.832324 7.195247 6.543433 10.566938 7.381754 28 C 6.074867 8.472254 7.887049 11.912203 8.757767 29 C 6.521071 8.908567 8.512576 12.927070 9.528911 30 C 5.824398 8.126210 7.909462 12.702173 9.051467 31 C 4.494982 6.773409 6.558168 11.442457 7.717279 32 H 7.039824 8.459064 7.685557 10.041031 7.979467 33 H 5.485209 7.208781 7.030515 11.452464 8.019825 34 H 2.503649 4.249304 3.238410 7.107529 3.831384 35 H 2.116673 4.255869 4.324773 9.777413 5.690271 36 H 3.480403 1.076056 2.205488 6.594701 2.930948 37 H 4.819560 2.726485 2.720139 4.572629 2.154179 38 H 6.850002 5.056390 4.635803 2.664717 3.396908 39 H 6.159558 5.870827 4.619178 2.667142 3.396641 40 H 3.755858 4.023301 2.673797 4.583905 2.142620 41 H 4.855594 7.116031 6.287209 9.838415 6.944579 42 H 7.578585 9.968320 9.584858 13.950859 10.597862 43 H 6.467110 8.670233 8.595819 13.570305 9.808509 44 H 3.050654 4.666865 4.602594 9.546727 5.747199 45 H 2.621850 3.920355 3.444851 7.860524 4.307029 46 H 2.745750 4.790406 4.148550 8.479566 5.022510 47 H 2.700174 4.528972 4.396956 9.376839 5.560222 48 H 3.427233 5.715109 5.378402 10.156591 6.479549 21 22 23 24 25 21 C 0.000000 22 C 1.381194 0.000000 23 C 2.404696 1.398172 0.000000 24 C 2.780672 2.419161 1.396987 0.000000 25 C 2.407824 2.781466 2.405197 1.382456 0.000000 26 C 8.010453 9.054320 9.017914 7.917470 6.705560 27 C 8.711346 9.629392 9.397464 8.181048 7.086237 28 C 10.088228 11.011396 10.762528 9.527828 8.452534 29 C 10.816240 11.836512 11.716785 10.542339 9.389618 30 C 10.267558 11.381447 11.422410 10.346384 9.112515 31 C 8.909757 10.042615 10.138065 9.111308 7.850421 32 H 8.859791 9.423003 9.178453 8.326437 7.691795 33 H 8.965854 10.018744 10.224574 9.407336 8.281596 34 H 5.161867 6.039028 5.864703 4.735518 3.559306 35 H 6.795797 8.059340 8.379485 7.516662 6.144855 36 H 2.916145 4.237657 5.263260 5.278207 4.283545 37 H 1.081002 2.127647 3.379901 3.861484 3.391662 38 H 2.141451 1.080256 2.149756 3.396617 3.861688 39 H 3.860971 3.396955 2.148863 1.080315 2.142152 40 H 3.384470 3.861224 3.385782 2.138434 1.079798 41 H 8.297465 9.103392 8.738237 7.465173 6.468011 42 H 11.891439 12.903202 12.758011 11.564100 10.430513 43 H 10.972645 12.136860 12.263515 11.238026 9.974257 44 H 6.688008 7.863560 8.214863 7.471933 6.225733 45 H 5.276157 6.330555 6.569922 5.821092 4.656969 46 H 6.378094 7.351720 7.219068 6.058830 4.838070 47 H 6.761579 7.902699 8.040243 7.066842 5.765434 48 H 7.788488 8.875650 8.857928 7.737306 6.466795 26 27 28 29 30 26 C 0.000000 27 C 1.390842 0.000000 28 C 2.398655 1.382612 0.000000 29 C 2.816027 2.424465 1.382412 0.000000 30 C 2.437074 2.783414 2.377692 1.387731 0.000000 31 C 1.389658 2.373258 2.711950 2.385199 1.380110 32 H 5.183491 5.182822 5.782353 6.348290 6.342699 33 H 3.340239 4.224860 4.646637 4.370500 3.508223 34 H 3.183017 3.590407 4.972397 5.854282 5.615973 35 H 2.705438 3.936473 4.874056 4.942964 4.030482 36 H 7.235964 8.264004 9.534045 9.935013 9.104291 37 H 8.304180 9.142894 10.501409 11.113262 10.441455 38 H 10.027481 10.649629 12.032230 12.824575 12.320951 39 H 8.147555 8.229579 9.529059 10.638395 10.582130 40 H 5.892465 6.152776 7.500129 8.492511 8.311974 41 H 2.140567 1.078112 2.142557 3.396468 3.861432 42 H 3.895370 3.394929 2.139103 1.079619 2.158967 43 H 3.399962 3.862728 3.372343 2.159775 1.079916 44 H 2.887011 4.182730 5.160534 5.220508 4.249729 45 H 3.444928 4.433607 5.670266 6.125476 5.453000 46 H 3.359191 3.616839 4.722803 5.487924 5.324361 47 H 3.998257 4.617604 5.529447 5.916083 5.449250 48 H 2.664536 3.043431 3.800998 4.218033 3.951751 31 32 33 34 35 31 C 0.000000 32 H 5.784924 0.000000 33 H 2.897889 4.150035 0.000000 34 H 4.418031 5.319478 5.200115 0.000000 35 H 2.795798 7.020206 4.412447 3.510863 0.000000 36 H 7.755269 9.303802 8.052694 5.284454 5.196720 37 H 9.066062 9.275635 9.017884 5.699291 6.814718 38 H 10.967966 10.217499 10.811850 7.063288 8.930251 39 H 9.418706 8.366639 9.793635 5.001681 8.048077 40 H 7.106855 7.202922 7.770163 2.753702 5.593358 41 H 3.357589 5.080155 4.917398 3.149792 4.415068 42 H 3.376613 7.039587 5.143386 6.903033 5.941013 43 H 2.128565 7.028478 3.755590 6.533559 4.520534 44 H 2.960268 5.149506 2.562770 3.526833 2.457738 45 H 4.132077 4.662043 3.720873 2.376760 3.251341 46 H 4.351166 7.430383 6.361101 2.581162 3.053565 47 H 4.501219 8.586114 6.690166 3.872758 2.513859 48 H 3.199965 7.619241 5.749624 3.675959 2.478452 36 37 38 39 40 36 H 0.000000 37 H 2.283539 0.000000 38 H 4.694991 2.453449 0.000000 39 H 6.291103 4.941749 4.287088 0.000000 40 H 4.752815 4.282704 4.941461 2.469767 0.000000 41 H 8.189368 8.841165 10.147756 7.409367 5.483233 42 H 10.990032 12.191765 13.895907 11.621807 9.513988 43 H 9.595155 11.060915 13.042068 11.528024 9.220003 44 H 5.530425 6.675745 8.660025 8.024392 5.823753 45 H 4.820584 5.442183 7.169079 6.361015 4.323243 46 H 5.807044 6.822089 8.376484 6.278639 3.953161 47 H 5.430814 6.960000 8.834560 7.472873 5.096787 48 H 6.718923 8.081144 9.867299 7.989618 5.618371 41 42 43 44 45 41 H 0.000000 42 H 4.275929 0.000000 43 H 4.940800 2.519933 0.000000 44 H 4.640669 6.229935 4.702390 0.000000 45 H 4.474393 7.182396 6.118840 1.768791 0.000000 46 H 3.382033 6.440502 6.187219 4.648653 4.319713 47 H 4.731609 6.820511 6.074856 4.775410 4.899777 48 H 3.324445 5.108104 4.707141 4.427837 4.770882 46 47 48 46 H 0.000000 47 H 1.770494 0.000000 48 H 1.767593 1.767883 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393424 0.0703519 0.0656439 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.7056258972 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.6658033465 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65150.chk" B after Tr= -0.000015 -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= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3045 1512. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3124 416. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54787844 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 -0.000000299 0.000000540 -0.000000625 2 9 0.000000972 0.000001063 0.000000257 3 9 0.000001021 0.000000760 0.000000447 4 8 0.000000093 0.000000022 0.000000068 5 7 0.000000726 0.000000015 0.000000658 6 7 0.000000709 -0.000000518 0.000000924 7 7 0.000001146 -0.000000174 0.000001246 8 7 -0.000000462 -0.000000075 -0.000000302 9 7 -0.000002070 -0.000002316 -0.000000490 10 6 0.000001005 -0.000000586 0.000001255 11 6 0.000001150 0.000000138 0.000000970 12 6 0.000000424 0.000000078 0.000000368 13 6 0.000000355 0.000000376 0.000000094 14 6 0.000000115 0.000000621 -0.000000276 15 6 -0.000000048 0.000000823 -0.000000581 16 6 -0.000000268 0.000000394 -0.000000452 17 6 -0.000000564 0.000000006 -0.000000657 18 6 -0.000000710 -0.000000250 -0.000000457 19 6 -0.000001962 -0.000001868 -0.000000608 20 6 -0.000001030 -0.000000644 -0.000000600 21 6 -0.000001210 -0.000000914 -0.000000601 22 6 -0.000001458 -0.000001346 -0.000000576 23 6 -0.000001590 -0.000001499 -0.000000558 24 6 -0.000001398 -0.000001268 -0.000000439 25 6 -0.000001085 -0.000000873 -0.000000392 26 6 0.000000681 0.000000635 0.000000214 27 6 0.000000680 0.000000578 0.000000282 28 6 0.000000969 0.000000850 0.000000433 29 6 0.000001312 0.000001173 0.000000470 30 6 0.000001297 0.000001251 0.000000408 31 6 0.000001011 0.000000959 0.000000291 32 1 0.000001010 -0.000000816 0.000001405 33 1 0.000001346 0.000000389 0.000000950 34 1 -0.000000136 -0.000000148 -0.000000026 35 1 0.000000307 0.000000903 -0.000000266 36 1 -0.000000866 -0.000000029 -0.000000749 37 1 -0.000001201 -0.000000763 -0.000000598 38 1 -0.000001690 -0.000001499 -0.000000633 39 1 -0.000001439 -0.000001406 -0.000000420 40 1 -0.000000913 -0.000000676 -0.000000422 41 1 0.000000459 0.000000304 0.000000234 42 1 0.000001538 0.000001385 0.000000563 43 1 0.000001518 0.000001516 0.000000459 44 1 0.000000629 0.000000362 0.000000334 45 1 0.000000231 -0.000000132 0.000000286 46 1 -0.000000252 0.000000576 -0.000000575 47 1 -0.000000228 0.000001027 -0.000000831 48 1 0.000000171 0.000001058 -0.000000481 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002316 RMS 0.000000860 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 0.000000028 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= -6.50D-11 DEPred=-2.56D-11 R= 2.54D+00 Trust test= 2.54D+00 RLast= 8.46D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 Eigenvalues --- 0.00173 0.00196 0.00310 0.00371 0.00691 Eigenvalues --- 0.00860 0.01142 0.01376 0.01700 0.01776 Eigenvalues --- 0.01839 0.01878 0.01945 0.02113 0.02127 Eigenvalues --- 0.02183 0.02194 0.02222 0.02231 0.02237 Eigenvalues --- 0.02247 0.02257 0.02267 0.02281 0.02296 Eigenvalues --- 0.02310 0.02319 0.02320 0.02335 0.02404 Eigenvalues --- 0.02503 0.02589 0.02658 0.03770 0.04565 Eigenvalues --- 0.04861 0.05001 0.05392 0.05463 0.05590 Eigenvalues --- 0.05706 0.06019 0.06601 0.06758 0.07133 Eigenvalues --- 0.07617 0.08081 0.08322 0.09526 0.12798 Eigenvalues --- 0.15292 0.15551 0.15887 0.15922 0.15996 Eigenvalues --- 0.16001 0.16001 0.16003 0.16006 0.16021 Eigenvalues --- 0.16031 0.16130 0.16233 0.16700 0.17182 Eigenvalues --- 0.19021 0.19625 0.20968 0.22059 0.22245 Eigenvalues --- 0.22712 0.23006 0.23139 0.23777 0.24111 Eigenvalues --- 0.24488 0.24647 0.24897 0.25001 0.25008 Eigenvalues --- 0.25607 0.25786 0.26023 0.26425 0.27438 Eigenvalues --- 0.29720 0.29863 0.30634 0.30965 0.32535 Eigenvalues --- 0.33769 0.34294 0.34803 0.34988 0.35047 Eigenvalues --- 0.35136 0.35329 0.35526 0.35894 0.35955 Eigenvalues --- 0.35992 0.36022 0.36034 0.36084 0.36179 Eigenvalues --- 0.36504 0.36575 0.36637 0.37341 0.38356 Eigenvalues --- 0.39233 0.41306 0.41933 0.42929 0.43212 Eigenvalues --- 0.43499 0.44250 0.46140 0.46472 0.47200 Eigenvalues --- 0.47266 0.47540 0.48007 0.48353 0.48635 Eigenvalues --- 0.48856 0.50051 0.51082 0.52332 0.52822 Eigenvalues --- 0.53079 0.53695 0.54955 0.56202 0.60955 Eigenvalues --- 0.64658 0.68365 1.29424 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 257 256 255 254 253 252 251 250 249 248 RFO step: Lambda=-1.56493418D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72891030D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003648 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27545 -0.00000 0.00000 -0.00000 -0.00000 3.27545 R2 3.23734 0.00000 0.00000 0.00000 0.00000 3.23734 R3 2.56532 0.00000 0.00000 -0.00000 -0.00000 2.56532 R4 2.53478 0.00000 0.00000 0.00000 0.00000 2.53478 R5 2.65006 -0.00000 0.00000 0.00000 0.00000 2.65006 R6 1.83392 0.00000 0.00000 0.00000 0.00000 1.83392 R7 2.54775 0.00000 0.00000 0.00000 0.00000 2.54775 R8 2.54093 -0.00000 0.00000 -0.00000 -0.00000 2.54093 R9 2.72097 0.00000 0.00000 0.00000 0.00000 2.72097 R10 2.49165 -0.00000 0.00000 -0.00000 -0.00000 2.49165 R11 2.56303 0.00000 0.00000 0.00000 0.00000 2.56303 R12 2.48691 -0.00000 0.00000 -0.00000 -0.00000 2.48691 R13 2.45779 0.00000 0.00000 0.00000 0.00000 2.45779 R14 2.60049 -0.00000 0.00000 -0.00000 -0.00000 2.60049 R15 2.18994 0.00000 0.00000 0.00000 0.00000 2.18994 R16 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R17 2.03596 -0.00000 0.00000 -0.00000 -0.00000 2.03596 R18 2.92436 -0.00000 0.00000 -0.00000 -0.00000 2.92436 R19 2.05397 -0.00000 0.00000 -0.00000 -0.00000 2.05397 R20 2.05527 -0.00000 0.00000 0.00000 0.00000 2.05527 R21 2.95011 0.00000 0.00000 0.00000 0.00000 2.95011 R22 2.86655 -0.00000 0.00000 -0.00000 -0.00000 2.86655 R23 2.88940 0.00000 0.00000 -0.00000 -0.00000 2.88940 R24 2.83308 -0.00000 0.00000 -0.00000 -0.00000 2.83308 R25 2.06002 0.00000 0.00000 -0.00000 -0.00000 2.06002 R26 2.05621 -0.00000 0.00000 -0.00000 -0.00000 2.05621 R27 2.05719 0.00000 0.00000 0.00000 0.00000 2.05719 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58350 -0.00000 0.00000 -0.00000 -0.00000 2.58350 R30 2.03345 0.00000 0.00000 0.00000 0.00000 2.03345 R31 2.77062 -0.00000 0.00000 -0.00000 -0.00000 2.77062 R32 2.69818 -0.00000 0.00000 -0.00000 -0.00000 2.69818 R33 2.64210 -0.00000 0.00000 -0.00000 -0.00000 2.64210 R34 2.64100 -0.00000 0.00000 -0.00000 -0.00000 2.64100 R35 2.61008 -0.00000 0.00000 0.00000 0.00000 2.61008 R36 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 R37 2.64216 -0.00000 0.00000 -0.00000 -0.00000 2.64216 R38 2.04139 -0.00000 0.00000 -0.00000 -0.00000 2.04139 R39 2.63992 -0.00000 0.00000 0.00000 0.00000 2.63992 R40 2.61246 -0.00000 0.00000 -0.00000 -0.00000 2.61246 R41 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R42 2.04052 -0.00000 0.00000 0.00000 0.00000 2.04052 R43 2.62831 -0.00000 0.00000 -0.00000 -0.00000 2.62831 R44 2.62607 -0.00000 0.00000 0.00000 0.00000 2.62607 R45 2.61276 -0.00000 0.00000 0.00000 0.00000 2.61276 R46 2.03734 -0.00000 0.00000 -0.00000 -0.00000 2.03734 R47 2.61238 -0.00000 0.00000 -0.00000 -0.00000 2.61238 R48 2.62243 -0.00000 0.00000 0.00000 0.00000 2.62243 R49 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60803 -0.00000 0.00000 -0.00000 -0.00000 2.60803 R51 2.04075 0.00000 0.00000 0.00000 0.00000 2.04075 A1 1.56128 -0.00000 0.00000 0.00000 0.00000 1.56128 A2 1.86094 0.00000 0.00000 0.00000 0.00000 1.86094 A3 1.91584 0.00000 0.00000 0.00000 0.00000 1.91584 A4 2.12337 0.00000 0.00000 -0.00000 -0.00000 2.12337 A5 2.24138 -0.00000 0.00000 -0.00000 -0.00000 2.24138 A6 1.78269 -0.00000 0.00000 -0.00000 -0.00000 1.78269 A7 1.78443 0.00000 0.00000 0.00000 0.00000 1.78443 A8 1.95915 0.00000 0.00000 -0.00000 -0.00000 1.95915 A9 2.01394 -0.00000 0.00000 0.00000 0.00000 2.01394 A10 2.12032 0.00000 0.00000 -0.00000 -0.00000 2.12032 A11 2.14890 0.00000 0.00000 0.00000 0.00000 2.14890 A12 1.92785 0.00000 0.00000 -0.00000 -0.00000 1.92785 A13 2.13772 -0.00000 0.00000 0.00000 0.00000 2.13772 A14 2.21756 0.00000 0.00000 -0.00000 -0.00000 2.21756 A15 1.97336 0.00000 0.00000 0.00000 0.00000 1.97336 A16 1.88252 -0.00000 0.00000 -0.00000 -0.00000 1.88252 A17 1.88178 -0.00000 0.00000 -0.00000 -0.00000 1.88178 A18 1.92858 -0.00000 0.00000 -0.00000 -0.00000 1.92858 A19 1.89594 -0.00000 0.00000 -0.00000 -0.00000 1.89594 A20 1.90001 0.00000 0.00000 0.00000 0.00000 1.90001 A21 1.91750 0.00000 0.00000 -0.00000 -0.00000 1.91750 A22 1.92777 0.00000 0.00000 -0.00000 -0.00000 1.92777 A23 1.86460 -0.00000 0.00000 0.00000 0.00000 1.86460 A24 1.90196 -0.00000 0.00000 -0.00000 -0.00000 1.90196 A25 1.93874 0.00000 0.00000 0.00000 0.00000 1.93874 A26 1.91326 0.00000 0.00000 0.00000 0.00000 1.91326 A27 1.93988 0.00000 0.00000 -0.00000 -0.00000 1.93988 A28 1.91813 -0.00000 0.00000 -0.00000 -0.00000 1.91813 A29 1.87935 -0.00000 0.00000 0.00000 0.00000 1.87935 A30 1.91655 0.00000 0.00000 0.00000 0.00000 1.91655 A31 1.91307 -0.00000 0.00000 0.00000 0.00000 1.91307 A32 1.89601 0.00000 0.00000 0.00000 0.00000 1.89601 A33 1.91589 -0.00000 0.00000 0.00000 0.00000 1.91589 A34 1.92905 0.00000 0.00000 -0.00000 -0.00000 1.92905 A35 1.92775 -0.00000 0.00000 0.00000 0.00000 1.92775 A36 1.89987 0.00000 0.00000 -0.00000 -0.00000 1.89987 A37 1.89542 0.00000 0.00000 -0.00000 -0.00000 1.89542 A38 1.89522 0.00000 0.00000 0.00000 0.00000 1.89522 A39 1.98525 -0.00000 0.00000 0.00000 0.00000 1.98525 A40 2.14614 -0.00000 0.00000 0.00000 0.00000 2.14614 A41 2.15178 0.00000 0.00000 -0.00000 -0.00000 2.15178 A42 1.92914 0.00000 0.00000 -0.00000 -0.00000 1.92914 A43 2.10859 -0.00000 0.00000 0.00000 0.00000 2.10859 A44 2.24521 -0.00000 0.00000 -0.00000 -0.00000 2.24521 A45 1.98991 -0.00000 0.00000 0.00000 0.00000 1.98991 A46 2.08527 0.00000 0.00000 0.00000 0.00000 2.08527 A47 2.20796 0.00000 0.00000 -0.00000 -0.00000 2.20796 A48 2.11620 -0.00000 0.00000 -0.00000 -0.00000 2.11620 A49 2.09149 0.00000 0.00000 -0.00000 -0.00000 2.09149 A50 2.07549 -0.00000 0.00000 0.00000 0.00000 2.07549 A51 2.10841 -0.00000 0.00000 -0.00000 -0.00000 2.10840 A52 2.09659 0.00000 0.00000 -0.00000 -0.00000 2.09659 A53 2.07806 -0.00000 0.00000 0.00000 0.00000 2.07806 A54 2.09106 -0.00000 0.00000 -0.00000 -0.00000 2.09106 A55 2.10181 -0.00000 0.00000 0.00000 0.00000 2.10181 A56 2.09028 0.00000 0.00000 0.00000 0.00000 2.09028 A57 2.09400 -0.00000 0.00000 -0.00000 -0.00000 2.09400 A58 2.09695 -0.00000 0.00000 -0.00000 -0.00000 2.09695 A59 2.09222 0.00000 0.00000 0.00000 0.00000 2.09223 A60 2.09169 0.00000 0.00000 -0.00000 -0.00000 2.09169 A61 2.09049 -0.00000 0.00000 -0.00000 -0.00000 2.09049 A62 2.10100 -0.00000 0.00000 0.00000 0.00000 2.10100 A63 2.10747 0.00000 0.00000 -0.00000 -0.00000 2.10747 A64 2.08015 -0.00000 0.00000 -0.00000 -0.00000 2.08015 A65 2.09555 -0.00000 0.00000 0.00000 0.00000 2.09555 A66 2.10180 0.00000 0.00000 0.00000 0.00000 2.10181 A67 2.13590 -0.00000 0.00000 -0.00000 -0.00000 2.13590 A68 2.04547 -0.00000 0.00000 0.00000 0.00000 2.04547 A69 2.08975 -0.00000 0.00000 -0.00000 -0.00000 2.08975 A70 2.08893 0.00000 0.00000 -0.00000 -0.00000 2.08893 A71 2.10449 -0.00000 0.00000 0.00000 0.00000 2.10449 A72 2.07042 -0.00000 0.00000 -0.00000 -0.00000 2.07042 A73 2.07429 -0.00000 0.00000 -0.00000 -0.00000 2.07429 A74 2.13847 0.00000 0.00000 0.00000 0.00000 2.13847 A75 2.06400 -0.00000 0.00000 -0.00000 -0.00000 2.06400 A76 2.09697 0.00000 0.00000 0.00000 0.00000 2.09697 A77 2.12219 0.00000 0.00000 0.00000 0.00000 2.12219 A78 2.07743 -0.00000 0.00000 -0.00000 -0.00000 2.07743 A79 2.12314 0.00000 0.00000 0.00000 0.00000 2.12314 A80 2.08261 0.00000 0.00000 -0.00000 -0.00000 2.08261 A81 2.07537 -0.00000 0.00000 -0.00000 -0.00000 2.07537 A82 2.05636 -0.00000 0.00000 0.00000 0.00000 2.05636 A83 2.15123 0.00000 0.00000 0.00000 0.00000 2.15123 A84 3.14006 0.00000 0.00000 -0.00000 -0.00000 3.14006 A85 3.14322 0.00000 0.00000 -0.00000 -0.00000 3.14321 D1 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00011 D2 3.13485 0.00000 0.00000 0.00001 0.00001 3.13486 D3 0.00582 -0.00000 0.00000 -0.00000 -0.00000 0.00582 D4 -3.11403 -0.00000 0.00000 0.00000 0.00000 -3.11403 D5 1.19292 -0.00000 0.00000 0.00000 0.00000 1.19293 D6 -0.90578 0.00000 0.00000 0.00000 0.00000 -0.90578 D7 -2.98556 -0.00000 0.00000 0.00000 0.00000 -2.98556 D8 0.00637 0.00000 0.00000 0.00000 0.00000 0.00637 D9 3.07665 0.00000 0.00000 -0.00000 -0.00000 3.07665 D10 -0.00848 0.00000 0.00000 -0.00000 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0.00000 0.00000 -0.00000 -0.00000 -0.00302 D121 3.11986 -0.00000 0.00000 -0.00000 -0.00000 3.11986 D122 0.00151 -0.00000 0.00000 -0.00000 -0.00000 0.00151 D123 -0.01739 -0.00000 0.00000 -0.00000 -0.00000 -0.01739 D124 -3.13574 -0.00000 0.00000 -0.00000 -0.00000 -3.13574 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000230 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-1.142415D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901139 8.086298 6.690736 2 9 0 -1.728376 11.014370 3.034124 3 9 0 2.309249 9.219961 -0.088449 4 8 0 1.183031 8.321567 4.465794 5 7 0 1.082088 11.276543 4.991515 6 7 0 2.353287 11.065684 5.388073 7 7 0 2.189084 12.999854 4.228912 8 7 0 -0.473188 7.322529 6.508625 9 7 0 3.562744 4.012967 12.045122 10 6 0 2.973026 12.125811 4.907901 11 6 0 1.006443 12.426904 4.299483 12 6 0 0.044179 10.308589 5.234527 13 6 0 0.064052 9.132852 4.228538 14 6 0 -1.251561 8.307410 4.386440 15 6 0 -1.243515 7.077570 3.477986 16 6 0 -1.419504 7.883117 5.814507 17 6 0 -2.169779 7.365914 8.062217 18 6 0 -0.873563 7.026033 7.791394 19 6 0 2.812851 4.525952 11.325762 20 6 0 0.072008 6.389150 8.713279 21 6 0 -0.186702 6.321800 10.085620 22 6 0 0.705747 5.710528 10.944444 23 6 0 1.886733 5.156809 10.440904 24 6 0 2.159028 5.224945 9.072407 25 6 0 1.257253 5.835878 8.221085 26 6 0 0.181204 9.636757 2.802573 27 6 0 1.215639 9.197582 1.983115 28 6 0 1.303592 9.659269 0.682836 29 6 0 0.394446 10.553041 0.148339 30 6 0 -0.638785 11.002660 0.958323 31 6 0 -0.723227 10.538851 2.255418 32 1 0 4.028599 12.277147 5.059664 33 1 0 0.081356 12.794393 3.887267 34 1 0 1.035055 7.887703 5.321173 35 1 0 -2.084291 8.956759 4.115785 36 1 0 -2.728233 7.215798 8.969681 37 1 0 -1.085669 6.764941 10.490651 38 1 0 0.501094 5.664503 12.004138 39 1 0 3.072549 4.797567 8.685227 40 1 0 1.460678 5.884099 7.161719 41 1 0 1.945501 8.504581 2.369608 42 1 0 0.500687 10.889592 -0.871967 43 1 0 -1.373833 11.707981 0.599930 44 1 0 -0.910532 10.826666 5.195702 45 1 0 0.187950 9.910935 6.236566 46 1 0 -0.383962 6.452754 3.711928 47 1 0 -2.151495 6.493583 3.618069 48 1 0 -1.181157 7.376816 2.433267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829057 0.000000 3 F 8.625004 5.410432 0.000000 4 O 4.656841 4.216297 4.776673 0.000000 5 N 5.378765 3.434941 5.616180 3.003074 0.000000 6 N 6.179212 4.712079 5.779354 3.122543 1.348209 7 N 7.490927 4.551501 5.739480 4.791099 2.185591 8 N 2.551755 5.222772 7.406996 2.813236 4.511622 9 N 9.329698 12.578302 13.263016 9.037327 10.424326 10 C 7.348604 5.181652 5.817910 4.227506 2.074583 11 C 6.310954 3.328006 5.588894 4.112497 1.344604 12 C 3.966613 2.912362 5.886401 2.415820 1.439876 13 C 3.993752 2.859988 4.866710 1.402351 2.492778 14 C 2.842496 3.063289 5.791092 2.435926 3.824628 15 C 3.753267 3.991302 5.470963 2.900245 5.032948 16 C 1.733293 4.198890 7.108842 2.963858 4.295417 17 C 1.713126 6.227984 9.483276 5.008879 5.941117 18 C 2.539030 6.266510 8.776989 4.119175 5.452589 19 C 8.173691 11.466193 12.351986 8.007633 9.417469 20 C 3.976254 7.542337 9.512579 4.796847 6.225624 21 C 4.691147 8.609330 10.869259 6.120268 7.218671 22 C 6.062008 9.829998 11.688116 7.001302 8.158402 23 C 6.750510 10.111400 11.294024 6.798002 8.233737 24 C 6.282117 9.224435 9.995198 5.635824 7.378029 25 C 4.969767 7.914248 9.033663 4.504040 6.329427 26 C 5.198324 2.365994 3.613904 2.345141 2.879575 27 C 6.351733 3.615600 2.342618 2.632900 3.659287 28 C 7.499924 4.069113 1.341349 4.014318 4.607532 29 C 7.729726 3.612056 2.345131 4.923592 4.944963 30 C 6.817916 2.344418 3.600645 4.775942 4.393524 31 C 5.516373 1.357507 4.053282 3.665506 3.359996 32 H 8.261046 6.232189 6.229415 4.908823 3.112520 33 H 6.238659 2.677959 5.791924 4.642688 2.127133 34 H 4.172381 4.758486 5.715111 0.970468 3.405161 35 H 2.838189 2.351686 6.086711 3.346844 4.021722 36 H 2.445661 7.117563 10.556638 6.066771 6.843537 37 H 4.413759 8.606423 11.378486 6.623367 7.436008 38 H 6.758145 10.679549 12.733474 8.021948 9.000524 39 H 7.104836 9.676388 9.854826 5.813130 7.718975 40 H 4.908865 7.316200 8.025770 3.645045 5.825081 41 H 6.506691 4.498666 2.585754 2.238046 3.911988 42 H 8.753590 4.499093 2.583111 5.962552 5.904928 43 H 7.248942 2.555797 4.497688 5.740231 5.050119 44 H 3.702332 2.318733 6.393023 3.345339 2.052952 45 H 3.616357 3.891723 6.706949 2.579130 2.052930 46 H 4.228232 4.803666 5.417904 2.552694 5.201498 47 H 3.541185 4.577940 6.408561 3.896053 5.934569 48 H 4.646261 3.727234 4.683927 3.257776 5.184089 6 7 8 9 10 6 N 0.000000 7 N 2.260892 0.000000 8 N 4.822427 6.672092 0.000000 9 N 9.773428 11.989338 7.608860 0.000000 10 C 1.318526 1.356297 6.124559 10.821549 0.000000 11 C 2.202711 1.316014 5.755368 11.718530 2.080451 12 C 2.434902 3.585358 3.287483 9.919645 3.462243 13 C 3.212625 4.412422 2.960523 9.977628 4.228648 14 C 4.648255 5.820815 2.465670 10.013750 5.718325 15 C 5.700042 6.886224 3.136588 10.290177 6.731167 16 C 4.954243 6.458871 1.300605 8.866872 6.173872 17 C 6.426311 8.089203 2.300859 7.743876 7.684710 18 C 5.701517 7.599844 1.376120 6.844969 7.008460 19 C 8.845081 11.070745 6.467125 1.158867 9.948491 20 C 6.175046 8.263956 2.455389 5.378909 7.470347 21 C 7.143033 9.194662 3.725376 4.819617 8.395189 22 C 7.890839 10.021624 4.864661 3.500805 9.095947 23 C 7.788682 10.009676 5.071724 2.586678 8.964437 24 C 6.908421 9.160216 4.231004 3.503762 8.101089 25 C 6.047984 8.253988 2.852556 4.823023 7.313297 26 C 3.666686 4.168507 4.417997 11.335190 4.292093 27 C 4.046949 4.521999 5.181525 11.559980 4.496366 28 C 5.021864 4.951591 6.523582 12.887437 5.169334 29 C 5.617355 5.085145 7.186253 13.940737 5.637031 30 C 5.345947 4.762602 6.661579 13.763204 5.468621 31 C 4.422219 4.293340 5.338260 12.521782 4.818339 32 H 2.093362 2.143891 6.849365 10.830988 1.077111 33 H 3.225295 2.145101 6.092646 12.481350 3.138543 34 H 3.441189 5.353402 2.001065 8.161758 4.678471 35 H 5.075271 5.883974 3.315425 10.918080 6.020531 36 H 7.312413 8.950431 3.339673 7.700186 8.550476 37 H 7.507270 9.423775 4.067255 5.621164 8.739509 38 H 8.739318 10.821776 5.822279 3.478930 9.910375 39 H 7.118838 9.376395 4.866752 3.484936 8.245075 40 H 5.549000 7.730842 2.497088 5.636261 6.806310 41 H 3.979532 4.870711 4.937486 10.789145 4.540049 42 H 6.530791 5.772595 8.255029 14.950429 6.406838 43 H 6.101662 5.247173 7.413233 14.648394 6.134197 44 H 3.278208 3.907051 3.767494 10.646654 4.105195 45 H 2.596550 4.192451 2.685324 8.939496 3.798378 46 H 5.619709 7.053536 2.930185 9.537882 6.699500 47 H 6.658084 7.845083 3.443716 10.479562 7.723106 48 H 5.901773 6.797163 4.136751 11.234226 6.777463 11 12 13 14 15 11 C 0.000000 12 C 2.507492 0.000000 13 C 3.426939 1.547503 0.000000 14 C 4.698550 2.530397 1.561129 0.000000 15 C 5.861104 3.896546 2.548969 1.529006 0.000000 16 C 5.369032 2.891653 2.505608 1.499202 2.477743 17 C 7.061174 4.642928 4.775894 3.903957 4.685752 18 C 6.700543 4.260868 4.244026 3.657666 4.329550 19 C 10.726451 8.843505 8.896630 8.886680 9.195241 20 C 7.537190 5.240657 5.257458 4.914580 5.441766 21 C 8.495603 6.283382 6.501562 6.128395 6.734157 22 C 9.452811 7.360909 7.564884 7.319991 7.836863 23 C 9.557522 7.552628 7.597669 7.512104 7.872103 24 C 8.716505 6.711582 6.566866 6.564449 6.804929 25 C 7.673558 5.513277 5.313587 5.206451 5.503875 26 C 3.272106 2.526763 1.516911 2.515673 3.005902 27 C 3.979679 3.630198 2.524335 3.557450 3.574427 28 C 4.563796 4.767140 3.792832 4.698192 4.578842 29 C 4.595422 5.104092 4.332911 5.070867 5.084129 30 C 3.987304 4.385669 3.832032 4.403618 4.703268 31 C 3.276386 3.084968 2.547517 3.130450 3.707538 32 H 3.119893 4.447628 5.127864 6.640190 7.571822 33 H 1.077384 2.827669 3.677451 4.707319 5.882589 34 H 4.652850 2.617256 1.920181 2.505692 3.040647 35 H 4.650622 2.758516 2.158495 1.090113 2.155236 36 H 7.931846 5.585965 5.826697 4.937436 5.690536 37 H 8.646694 6.439009 6.792858 6.298264 7.021404 38 H 10.263876 8.222161 8.525281 8.251429 8.816784 39 H 9.039377 7.172846 6.907086 7.035375 7.137380 40 H 7.155908 5.029577 4.594401 4.575025 4.723021 41 H 4.471114 3.882941 2.718491 3.785194 3.665336 42 H 5.418765 6.151035 5.412202 6.114644 6.041178 43 H 4.457494 5.044655 4.676066 5.090823 5.453521 44 H 2.653066 1.086915 2.180419 2.667932 4.137288 45 H 3.279073 1.087603 2.157068 2.840150 4.205569 46 H 6.161892 4.167622 2.765959 2.155793 1.088097 47 H 6.755826 4.689156 3.499580 2.165697 1.088619 48 H 5.811346 4.236012 2.803071 2.164681 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.425410 0.000000 18 C 2.222774 1.367128 0.000000 19 C 7.717339 6.598691 5.686108 0.000000 20 C 3.586004 2.530525 1.466151 4.220047 0.000000 21 C 4.711679 3.019426 2.496237 3.709493 1.398137 22 C 5.962641 4.395018 3.763841 2.447143 2.416661 23 C 6.306148 5.195535 4.258302 1.427813 2.792236 24 C 5.521384 4.933842 3.752535 2.448201 2.416609 25 C 4.140994 3.756434 2.478202 3.711443 1.397559 26 C 3.835266 6.192552 5.728590 10.280596 6.745022 27 C 4.832324 7.195245 6.543432 10.566943 7.381754 28 C 6.074867 8.472251 7.887048 11.912208 8.757768 29 C 6.521071 8.908563 8.512574 12.927076 9.528911 30 C 5.824396 8.126203 7.909459 12.702179 9.051466 31 C 4.494979 6.773401 6.558165 11.442463 7.717279 32 H 7.039822 8.459044 7.685554 10.041069 7.979475 33 H 5.485204 7.208759 7.030509 11.452485 8.019826 34 H 2.503649 4.249299 3.238409 7.107533 3.831384 35 H 2.116673 4.255869 4.324773 9.777414 5.690272 36 H 3.480404 1.076056 2.205487 6.594696 2.930945 37 H 4.819552 2.726491 2.720137 4.572630 2.154179 38 H 6.849998 5.056392 4.635802 2.664717 3.396907 39 H 6.159561 5.870822 4.619177 2.667141 3.396641 40 H 3.755862 4.023293 2.673796 4.583906 2.142620 41 H 4.855595 7.116031 6.287209 9.838419 6.944580 42 H 7.578585 9.968316 9.584856 13.950864 10.597862 43 H 6.467107 8.670225 8.595816 13.570311 9.808509 44 H 3.050648 4.666842 4.602586 9.546739 5.747198 45 H 2.621847 3.920334 3.444845 7.860539 4.307031 46 H 2.745747 4.790409 4.148542 8.479544 5.022496 47 H 2.700177 4.528989 4.396959 9.376825 5.560219 48 H 3.427234 5.715117 5.378399 10.156574 6.479541 21 22 23 24 25 21 C 0.000000 22 C 1.381194 0.000000 23 C 2.404696 1.398172 0.000000 24 C 2.780673 2.419161 1.396987 0.000000 25 C 2.407824 2.781466 2.405197 1.382456 0.000000 26 C 8.010435 9.054307 9.017919 7.917492 6.705582 27 C 8.711330 9.629380 9.397468 8.181069 7.086259 28 C 10.088212 11.011383 10.762531 9.527848 8.452554 29 C 10.816223 11.836499 11.716788 10.542359 9.389638 30 C 10.267540 11.381434 11.422414 10.346405 9.112536 31 C 8.909739 10.042601 10.138069 9.111330 7.850442 32 H 8.859749 9.422975 9.178482 8.326520 7.691871 33 H 8.965818 10.018720 10.224589 9.407387 8.281645 34 H 5.161850 6.039016 5.864706 4.735541 3.559333 35 H 6.795792 8.059337 8.379486 7.516667 6.144860 36 H 2.916151 4.237659 5.263255 5.278198 4.283536 37 H 1.081002 2.127648 3.379902 3.861484 3.391662 38 H 2.141451 1.080256 2.149756 3.396617 3.861688 39 H 3.860971 3.396955 2.148863 1.080315 2.142152 40 H 3.384470 3.861224 3.385783 2.138435 1.079798 41 H 8.297450 9.103380 8.738241 7.465194 6.468033 42 H 11.891422 12.903189 12.758015 11.564120 10.430532 43 H 10.972627 12.136847 12.263519 11.238047 9.974277 44 H 6.687978 7.863540 8.214871 7.471969 6.225769 45 H 5.276123 6.330533 6.569934 5.821137 4.657018 46 H 6.378089 7.351711 7.219048 6.058799 4.838040 47 H 6.761593 7.902707 8.040232 7.066813 5.765406 48 H 7.788485 8.875643 8.857913 7.737283 6.466774 26 27 28 29 30 26 C 0.000000 27 C 1.390842 0.000000 28 C 2.398655 1.382612 0.000000 29 C 2.816027 2.424465 1.382412 0.000000 30 C 2.437074 2.783414 2.377692 1.387731 0.000000 31 C 1.389658 2.373258 2.711950 2.385199 1.380110 32 H 5.183490 5.182820 5.782349 6.348285 6.342695 33 H 3.340238 4.224860 4.646637 4.370499 3.508222 34 H 3.183017 3.590407 4.972397 5.854282 5.615973 35 H 2.705437 3.936472 4.874055 4.942963 4.030480 36 H 7.235958 8.264000 9.534042 9.935008 9.104283 37 H 8.304145 9.142862 10.501378 11.113229 10.441420 38 H 10.027458 10.649607 12.032208 12.824552 12.320928 39 H 8.147592 8.229615 9.529094 10.638430 10.582166 40 H 5.892508 6.152817 7.500168 8.492548 8.312012 41 H 2.140567 1.078112 2.142557 3.396468 3.861432 42 H 3.895370 3.394929 2.139103 1.079619 2.158967 43 H 3.399962 3.862728 3.372343 2.159775 1.079916 44 H 2.887012 4.182731 5.160535 5.220509 4.249730 45 H 3.444928 4.433606 5.670265 6.125476 5.453000 46 H 3.359199 3.616849 4.722815 5.487936 5.324370 47 H 3.998257 4.617605 5.529448 5.916083 5.449249 48 H 2.664535 3.043429 3.800998 4.218036 3.951756 31 32 33 34 35 31 C 0.000000 32 H 5.784922 0.000000 33 H 2.897887 4.150035 0.000000 34 H 4.418031 5.319484 5.200119 0.000000 35 H 2.795796 7.020207 4.412445 3.510863 0.000000 36 H 7.755260 9.303777 8.052667 5.284449 5.196721 37 H 9.066026 9.275546 9.017811 5.699260 6.814707 38 H 10.967943 10.217439 10.811804 7.063268 8.930245 39 H 9.418743 8.366771 9.793717 5.001718 8.048085 40 H 7.106895 7.203049 7.770246 2.753760 5.593368 41 H 3.357589 5.080152 4.917398 3.149792 4.415068 42 H 3.376613 7.039582 5.143385 6.903033 5.941012 43 H 2.128565 7.028474 3.755589 6.533559 4.520532 44 H 2.960269 5.149506 2.562770 3.526834 2.457740 45 H 4.132077 4.662043 3.720874 2.376763 3.251344 46 H 4.351174 7.430386 6.361104 2.581154 3.053566 47 H 4.501218 8.586115 6.690164 3.872755 2.513856 48 H 3.199969 7.619236 5.749625 3.675949 2.478455 36 37 38 39 40 36 H 0.000000 37 H 2.283559 0.000000 38 H 4.694997 2.453451 0.000000 39 H 6.291091 4.941749 4.287088 0.000000 40 H 4.752802 4.282704 4.941462 2.469768 0.000000 41 H 8.189366 8.841136 10.147735 7.409402 5.483276 42 H 10.990028 12.191732 13.895885 11.621841 9.514024 43 H 9.595146 11.060878 13.042044 11.528060 9.220039 44 H 5.530400 6.675685 8.659989 8.024448 5.823816 45 H 4.820560 5.442115 7.169039 6.361084 4.323327 46 H 5.807048 6.822092 8.376480 6.278600 3.953116 47 H 5.430835 6.960029 8.834577 7.472831 5.096737 48 H 6.718934 8.081147 9.867297 7.989590 5.618341 41 42 43 44 45 41 H 0.000000 42 H 4.275929 0.000000 43 H 4.940800 2.519933 0.000000 44 H 4.640669 6.229936 4.702391 0.000000 45 H 4.474392 7.182396 6.118840 1.768791 0.000000 46 H 3.382044 6.440514 6.187227 4.648653 4.319710 47 H 4.731612 6.820512 6.074855 4.775408 4.899777 48 H 3.324440 5.108108 4.707147 4.427838 4.770880 46 47 48 46 H 0.000000 47 H 1.770494 0.000000 48 H 1.767592 1.767883 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393428 0.0703517 0.0656439 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.7057599499 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.6659373939 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65150.chk" B after Tr= 0.000018 0.000012 -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= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3035 1648. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3124 416. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54787844 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 -0.000000281 0.000000511 -0.000000563 2 9 0.000000979 0.000001059 0.000000245 3 9 0.000000964 0.000000779 0.000000490 4 8 0.000000077 0.000000071 0.000000061 5 7 0.000000848 -0.000000354 0.000000807 6 7 0.000000434 -0.000000376 0.000000840 7 7 0.000001442 -0.000000146 0.000001385 8 7 -0.000000419 -0.000000003 -0.000000505 9 7 -0.000002168 -0.000002284 -0.000000583 10 6 0.000000946 -0.000000483 0.000001109 11 6 0.000001258 0.000000139 0.000000974 12 6 0.000000517 0.000000273 0.000000386 13 6 0.000000364 0.000000133 0.000000094 14 6 0.000000054 0.000000665 -0.000000259 15 6 -0.000000071 0.000000818 -0.000000610 16 6 -0.000000159 0.000000336 -0.000000356 17 6 -0.000000814 0.000000034 -0.000000620 18 6 -0.000000725 -0.000000169 -0.000000591 19 6 -0.000001727 -0.000001936 -0.000000383 20 6 -0.000000992 -0.000000701 -0.000000452 21 6 -0.000001288 -0.000000920 -0.000000525 22 6 -0.000001668 -0.000001281 -0.000000553 23 6 -0.000001546 -0.000001572 -0.000000530 24 6 -0.000001276 -0.000001282 -0.000000502 25 6 -0.000001099 -0.000000779 -0.000000559 26 6 0.000000615 0.000000685 0.000000268 27 6 0.000000689 0.000000576 0.000000278 28 6 0.000001145 0.000000764 0.000000348 29 6 0.000001246 0.000001212 0.000000473 30 6 0.000001274 0.000001283 0.000000392 31 6 0.000000999 0.000000976 0.000000321 32 1 0.000000942 -0.000000831 0.000001389 33 1 0.000001198 0.000000411 0.000000894 34 1 -0.000000132 -0.000000157 -0.000000017 35 1 0.000000327 0.000000909 -0.000000272 36 1 -0.000000864 -0.000000006 -0.000000794 37 1 -0.000001172 -0.000000832 -0.000000615 38 1 -0.000001704 -0.000001532 -0.000000592 39 1 -0.000001367 -0.000001404 -0.000000448 40 1 -0.000000891 -0.000000654 -0.000000419 41 1 0.000000470 0.000000278 0.000000236 42 1 0.000001541 0.000001390 0.000000543 43 1 0.000001531 0.000001514 0.000000453 44 1 0.000000587 0.000000376 0.000000342 45 1 0.000000215 -0.000000155 0.000000298 46 1 -0.000000233 0.000000575 -0.000000564 47 1 -0.000000208 0.000001025 -0.000000831 48 1 0.000000144 0.000001068 -0.000000483 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002284 RMS 0.000000861 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000198 RMS 0.000000045 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= 4.87D-11 DEPred=-1.14D-11 R=-4.26D+00 Trust test=-4.26D+00 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 Eigenvalues --- 0.00173 0.00196 0.00310 0.00371 0.00691 Eigenvalues --- 0.00860 0.01142 0.01376 0.01700 0.01776 Eigenvalues --- 0.01839 0.01878 0.01945 0.02113 0.02127 Eigenvalues --- 0.02183 0.02194 0.02222 0.02231 0.02237 Eigenvalues --- 0.02247 0.02257 0.02267 0.02281 0.02296 Eigenvalues --- 0.02310 0.02319 0.02320 0.02335 0.02404 Eigenvalues --- 0.02503 0.02589 0.02658 0.03770 0.04565 Eigenvalues --- 0.04861 0.05001 0.05392 0.05463 0.05590 Eigenvalues --- 0.05706 0.06019 0.06601 0.06758 0.07133 Eigenvalues --- 0.07617 0.08081 0.08322 0.09526 0.12798 Eigenvalues --- 0.15292 0.15551 0.15887 0.15922 0.15996 Eigenvalues --- 0.16001 0.16001 0.16003 0.16006 0.16021 Eigenvalues --- 0.16031 0.16130 0.16233 0.16700 0.17182 Eigenvalues --- 0.19021 0.19625 0.20968 0.22059 0.22245 Eigenvalues --- 0.22712 0.23006 0.23139 0.23777 0.24111 Eigenvalues --- 0.24488 0.24647 0.24897 0.25001 0.25008 Eigenvalues --- 0.25607 0.25786 0.26023 0.26425 0.27438 Eigenvalues --- 0.29720 0.29863 0.30634 0.30965 0.32535 Eigenvalues --- 0.33769 0.34294 0.34803 0.34988 0.35047 Eigenvalues --- 0.35136 0.35329 0.35526 0.35894 0.35955 Eigenvalues --- 0.35992 0.36022 0.36034 0.36084 0.36179 Eigenvalues --- 0.36504 0.36575 0.36637 0.37341 0.38356 Eigenvalues --- 0.39233 0.41306 0.41933 0.42929 0.43212 Eigenvalues --- 0.43499 0.44250 0.46140 0.46472 0.47200 Eigenvalues --- 0.47266 0.47540 0.48007 0.48353 0.48635 Eigenvalues --- 0.48856 0.50051 0.51082 0.52332 0.52822 Eigenvalues --- 0.53079 0.53695 0.54955 0.56202 0.60955 Eigenvalues --- 0.64658 0.68365 1.29424 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 258 257 256 255 254 253 252 251 250 249 RFO step: Lambda=-3.86710767D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72891032D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005878 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27545 0.00000 0.00000 -0.00000 -0.00000 3.27545 R2 3.23734 -0.00000 0.00000 -0.00000 -0.00000 3.23734 R3 2.56532 0.00000 0.00000 0.00000 0.00000 2.56532 R4 2.53478 -0.00000 0.00000 -0.00000 -0.00000 2.53478 R5 2.65006 -0.00000 0.00000 -0.00000 -0.00000 2.65006 R6 1.83392 0.00000 0.00000 0.00000 0.00000 1.83392 R7 2.54775 -0.00000 0.00000 -0.00000 -0.00000 2.54774 R8 2.54093 0.00000 0.00000 0.00000 0.00000 2.54093 R9 2.72097 -0.00000 0.00000 -0.00000 -0.00000 2.72097 R10 2.49165 0.00000 0.00000 0.00000 0.00000 2.49165 R11 2.56303 -0.00000 0.00000 -0.00000 -0.00000 2.56303 R12 2.48691 0.00000 0.00000 -0.00000 -0.00000 2.48691 R13 2.45779 -0.00000 0.00000 -0.00000 -0.00000 2.45779 R14 2.60049 0.00000 0.00000 0.00000 0.00000 2.60049 R15 2.18994 -0.00000 0.00000 0.00000 0.00000 2.18994 R16 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R17 2.03596 0.00000 0.00000 0.00000 0.00000 2.03596 R18 2.92436 0.00000 0.00000 0.00000 0.00000 2.92436 R19 2.05397 0.00000 0.00000 -0.00000 -0.00000 2.05397 R20 2.05527 0.00000 0.00000 -0.00000 -0.00000 2.05527 R21 2.95011 -0.00000 0.00000 -0.00000 -0.00000 2.95011 R22 2.86655 0.00000 0.00000 0.00000 0.00000 2.86655 R23 2.88940 0.00000 0.00000 0.00000 0.00000 2.88940 R24 2.83308 -0.00000 0.00000 0.00000 0.00000 2.83308 R25 2.06002 -0.00000 0.00000 0.00000 0.00000 2.06002 R26 2.05621 0.00000 0.00000 0.00000 0.00000 2.05621 R27 2.05719 -0.00000 0.00000 -0.00000 -0.00000 2.05719 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58350 0.00000 0.00000 0.00000 0.00000 2.58350 R30 2.03345 -0.00000 0.00000 -0.00000 -0.00000 2.03345 R31 2.77062 0.00000 0.00000 0.00000 0.00000 2.77062 R32 2.69818 0.00000 0.00000 0.00000 0.00000 2.69818 R33 2.64210 0.00000 0.00000 0.00000 0.00000 2.64210 R34 2.64100 0.00000 0.00000 0.00000 0.00000 2.64100 R35 2.61008 0.00000 0.00000 -0.00000 -0.00000 2.61008 R36 2.04280 -0.00000 0.00000 -0.00000 -0.00000 2.04280 R37 2.64216 0.00000 0.00000 0.00000 0.00000 2.64216 R38 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R39 2.63992 0.00000 0.00000 -0.00000 -0.00000 2.63992 R40 2.61246 0.00000 0.00000 0.00000 0.00000 2.61246 R41 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R42 2.04052 -0.00000 0.00000 -0.00000 -0.00000 2.04052 R43 2.62831 0.00000 0.00000 0.00000 0.00000 2.62831 R44 2.62607 0.00000 0.00000 -0.00000 -0.00000 2.62607 R45 2.61276 0.00000 0.00000 -0.00000 -0.00000 2.61276 R46 2.03734 0.00000 0.00000 0.00000 0.00000 2.03734 R47 2.61238 0.00000 0.00000 0.00000 0.00000 2.61238 R48 2.62243 0.00000 0.00000 -0.00000 -0.00000 2.62243 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60803 0.00000 0.00000 0.00000 0.00000 2.60803 R51 2.04075 -0.00000 0.00000 -0.00000 -0.00000 2.04074 A1 1.56128 0.00000 0.00000 -0.00000 -0.00000 1.56128 A2 1.86094 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 0.000371 0.000006 NO RMS Displacement 0.000059 0.000004 NO Predicted change in Energy=-3.009935D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901159 8.086272 6.690732 2 9 0 -1.728363 11.014391 3.034133 3 9 0 2.309221 9.219929 -0.088462 4 8 0 1.183019 8.321552 4.465787 5 7 0 1.082116 11.276527 4.991510 6 7 0 2.353313 11.065652 5.388065 7 7 0 2.189132 12.999826 4.228907 8 7 0 -0.473193 7.322545 6.508632 9 7 0 3.562770 4.013018 12.045130 10 6 0 2.973064 12.125771 4.907892 11 6 0 1.006483 12.426890 4.299481 12 6 0 0.044194 10.308587 5.234527 13 6 0 0.064048 9.132850 4.228537 14 6 0 -1.251574 8.307424 4.386446 15 6 0 -1.243552 7.077588 3.477986 16 6 0 -1.419513 7.883124 5.814512 17 6 0 -2.169798 7.365884 8.062210 18 6 0 -0.873574 7.026028 7.791395 19 6 0 2.812870 4.525994 11.325770 20 6 0 0.072003 6.389153 8.713281 21 6 0 -0.186753 6.321712 10.085610 22 6 0 0.705703 5.710452 10.944434 23 6 0 1.886745 5.156837 10.440909 24 6 0 2.159085 5.225062 9.072425 25 6 0 1.257302 5.835982 8.221103 26 6 0 0.181198 9.636754 2.802572 27 6 0 1.215622 9.197565 1.983108 28 6 0 1.303575 9.659251 0.682829 29 6 0 0.394437 10.553034 0.148337 30 6 0 -0.638783 11.002667 0.958326 31 6 0 -0.723224 10.538860 2.255422 32 1 0 4.028640 12.277092 5.059652 33 1 0 0.081399 12.794391 3.887268 34 1 0 1.035044 7.887695 5.321170 35 1 0 -2.084297 8.956785 4.115801 36 1 0 -2.728258 7.215757 8.969669 37 1 0 -1.085766 6.764767 10.490632 38 1 0 0.501012 5.664357 12.004118 39 1 0 3.072647 4.797763 8.685257 40 1 0 1.460763 5.884270 7.161748 41 1 0 1.945477 8.504554 2.369597 42 1 0 0.500677 10.889583 -0.871970 43 1 0 -1.373824 11.707997 0.599937 44 1 0 -0.910510 10.826678 5.195705 45 1 0 0.187963 9.910932 6.236565 46 1 0 -0.383997 6.452766 3.711909 47 1 0 -2.151532 6.493605 3.618082 48 1 0 -1.181212 7.376839 2.433268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829083 0.000000 3 F 8.625004 5.410433 0.000000 4 O 4.656849 4.216297 4.776672 0.000000 5 N 5.378806 3.434942 5.616181 3.003071 0.000000 6 N 6.179249 4.712080 5.779358 3.122541 1.348208 7 N 7.490972 4.551506 5.739487 4.791098 2.185591 8 N 2.551755 5.222770 7.406993 2.813231 4.511609 9 N 9.329702 12.578290 13.263007 9.037318 10.424287 10 C 7.348644 5.181656 5.817917 4.227505 2.074583 11 C 6.311000 3.328009 5.588896 4.112496 1.344605 12 C 3.966652 2.912362 5.886402 2.415821 1.439876 13 C 3.993767 2.859989 4.866710 1.402351 2.492777 14 C 2.842494 3.063291 5.791090 2.435926 3.824628 15 C 3.753244 3.991299 5.470956 2.900249 5.032948 16 C 1.733293 4.198896 7.108840 2.963857 4.295423 17 C 1.713126 6.228003 9.483277 5.008886 5.941150 18 C 2.539031 6.266518 8.776989 4.119178 5.452598 19 C 8.173695 11.466182 12.351978 8.007624 9.417434 20 C 3.976255 7.542338 9.512577 4.796846 6.225619 21 C 4.691147 8.609363 10.869282 6.120298 7.218731 22 C 6.062009 9.830021 11.688134 7.001324 8.158442 23 C 6.750514 10.111393 11.294018 6.797995 8.233710 24 C 6.282121 9.224400 9.995167 5.635785 7.377937 25 C 4.969772 7.914213 9.033632 4.503996 6.329336 26 C 5.198336 2.365994 3.613904 2.345140 2.879575 27 C 6.351738 3.615600 2.342618 2.632899 3.659288 28 C 7.499930 4.069114 1.341349 4.014318 4.607533 29 C 7.729735 3.612056 2.345132 4.923592 4.944964 30 C 6.817931 2.344418 3.600646 4.775942 4.393525 31 C 5.516390 1.357507 4.053282 3.665505 3.359997 32 H 8.261084 6.232192 6.229424 4.908822 3.112520 33 H 6.238706 2.677961 5.791925 4.642686 2.127133 34 H 4.172388 4.758486 5.715111 0.970468 3.405154 35 H 2.838190 2.351689 6.086713 3.346844 4.021721 36 H 2.445658 7.117583 10.556639 6.066780 6.843576 37 H 4.413759 8.606487 11.378532 6.623422 7.436130 38 H 6.758144 10.679588 12.733507 8.021985 9.000600 39 H 7.104841 9.676330 9.854771 5.813063 7.718831 40 H 4.908873 7.316138 8.025711 3.644954 5.824924 41 H 6.506693 4.498666 2.585754 2.238045 3.911988 42 H 8.753599 4.499093 2.583111 5.962552 5.904929 43 H 7.248960 2.555797 4.497688 5.740231 5.050120 44 H 3.702380 2.318731 6.393022 3.345340 2.052953 45 H 3.616396 3.891722 6.706951 2.579132 2.052930 46 H 4.228218 4.803657 5.417880 2.552691 5.201493 47 H 3.541144 4.577944 6.408559 3.896052 5.934569 48 H 4.646236 3.727224 4.683932 3.257791 5.184092 6 7 8 9 10 6 N 0.000000 7 N 2.260892 0.000000 8 N 4.822412 6.672079 0.000000 9 N 9.773379 11.989284 7.608861 0.000000 10 C 1.318526 1.356297 6.124544 10.821491 0.000000 11 C 2.202711 1.316014 5.755357 11.718486 2.080451 12 C 2.434902 3.585358 3.287474 9.919621 3.462243 13 C 3.212625 4.412424 2.960518 9.977617 4.228650 14 C 4.648254 5.820817 2.465671 10.013753 5.718325 15 C 5.700042 6.886225 3.136602 10.290203 6.731169 16 C 4.954245 6.458877 1.300604 8.866874 6.173876 17 C 6.426341 8.089238 2.300858 7.743881 7.684743 18 C 5.701522 7.599852 1.376120 6.844971 7.008466 19 C 8.845036 11.070697 6.467126 1.158867 9.948438 20 C 6.175036 8.263948 2.455389 5.378911 7.470336 21 C 7.143096 9.194727 3.725383 4.819617 8.395255 22 C 7.890882 10.021668 4.864666 3.500806 9.095992 23 C 7.788646 10.009639 5.071725 2.586678 8.964396 24 C 6.908308 9.160105 4.231000 3.503763 8.100968 25 C 6.047875 8.253884 2.852550 4.823024 7.313184 26 C 3.666688 4.168511 4.417994 11.335180 4.292097 27 C 4.046952 4.522005 5.181522 11.559970 4.496372 28 C 5.021868 4.951598 6.523579 12.887428 5.169340 29 C 5.617359 5.085153 7.186251 13.940726 5.637038 30 C 5.345951 4.762609 6.661578 13.763192 5.468626 31 C 4.422221 4.293346 5.338258 12.521770 4.818344 32 H 2.093362 2.143891 6.849349 10.830921 1.077111 33 H 3.225294 2.145101 6.092637 12.481312 3.138543 34 H 3.441179 5.353395 2.001060 8.161749 4.678462 35 H 5.075269 5.883976 3.315424 10.918079 6.020530 36 H 7.312450 8.950474 3.339673 7.700196 8.550516 37 H 7.507400 9.423912 4.067270 5.621163 8.739648 38 H 8.739402 10.821865 5.822287 3.478931 9.910466 39 H 7.118661 9.376219 4.866744 3.484938 8.244883 40 H 5.548811 7.730667 2.497075 5.636261 6.806119 41 H 3.979535 4.870716 4.937482 10.789137 4.540054 42 H 6.530796 5.772604 8.255027 14.950419 6.406845 43 H 6.101665 5.247180 7.413232 14.648382 6.134203 44 H 3.278208 3.907051 3.767489 10.646634 4.105195 45 H 2.596550 4.192450 2.685311 8.939470 3.798378 46 H 5.619704 7.053529 2.930211 9.537920 6.699494 47 H 6.658083 7.845086 3.443725 10.479584 7.723107 48 H 5.901781 6.797170 4.136766 11.234258 6.777472 11 12 13 14 15 11 C 0.000000 12 C 2.507493 0.000000 13 C 3.426941 1.547504 0.000000 14 C 4.698552 2.530397 1.561129 0.000000 15 C 5.861104 3.896547 2.548969 1.529006 0.000000 16 C 5.369040 2.891659 2.505610 1.499202 2.477742 17 C 7.061209 4.642958 4.775906 3.903956 4.685740 18 C 6.700552 4.260877 4.244030 3.657668 4.329554 19 C 10.726413 8.843483 8.896620 8.886683 9.195265 20 C 7.537185 5.240656 5.257458 4.914582 5.441778 21 C 8.495664 6.283432 6.501592 6.128406 6.734157 22 C 9.452852 7.360943 7.564905 7.320000 7.836868 23 C 9.557493 7.552611 7.597662 7.512108 7.872125 24 C 8.716411 6.711517 6.566828 6.564445 6.804965 25 C 7.673468 5.513208 5.313546 5.206445 5.503909 26 C 3.272108 2.526763 1.516911 2.515673 3.005898 27 C 3.979682 3.630198 2.524335 3.557449 3.574423 28 C 4.563799 4.767141 3.792832 4.698191 4.578836 29 C 4.595426 5.104092 4.332911 5.070867 5.084122 30 C 3.987308 4.385669 3.832032 4.403618 4.703262 31 C 3.276389 3.084967 2.547518 3.130451 3.707533 32 H 3.119892 4.447628 5.127865 6.640190 7.571824 33 H 1.077384 2.827669 3.677452 4.707321 5.882588 34 H 4.652844 2.617252 1.920180 2.505694 3.040658 35 H 4.650623 2.758513 2.158494 1.090113 2.155236 36 H 7.931888 5.585998 5.826709 4.937435 5.690521 37 H 8.646820 6.439108 6.792917 6.298283 7.021393 38 H 10.263956 8.222221 8.525317 8.251441 8.816783 39 H 9.039228 7.172743 6.907025 7.035366 7.137426 40 H 7.155755 5.029456 4.594323 4.575013 4.723074 41 H 4.471116 3.882942 2.718491 3.785192 3.665333 42 H 5.418768 6.151035 5.412202 6.114643 6.041171 43 H 4.457498 5.044655 4.676067 5.090825 5.453514 44 H 2.653066 1.086915 2.180420 2.667933 4.137288 45 H 3.279073 1.087603 2.157068 2.840149 4.205571 46 H 6.161886 4.167621 2.765953 2.155793 1.088097 47 H 6.755830 4.689157 3.499580 2.165697 1.088619 48 H 5.811349 4.236014 2.803076 2.164681 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.425409 0.000000 18 C 2.222775 1.367128 0.000000 19 C 7.717341 6.598695 5.686110 0.000000 20 C 3.586005 2.530527 1.466151 4.220049 0.000000 21 C 4.711685 3.019422 2.496238 3.709494 1.398137 22 C 5.962646 4.395017 3.763842 2.447144 2.416661 23 C 6.306150 5.195540 4.258305 1.427813 2.792237 24 C 5.521381 4.933850 3.752537 2.448202 2.416610 25 C 4.140991 3.756442 2.478203 3.711444 1.397559 26 C 3.835267 6.192561 5.728594 10.280586 6.745021 27 C 4.832323 7.195249 6.543433 10.566934 7.381753 28 C 6.074867 8.472256 7.887050 11.912199 8.757767 29 C 6.521072 8.908570 8.512577 12.927066 9.528911 30 C 5.824399 8.126214 7.909464 12.702169 9.051467 31 C 4.494983 6.773414 6.558170 11.442453 7.717279 32 H 7.039825 8.459074 7.685558 10.041008 7.979462 33 H 5.485212 7.208794 7.030519 11.452451 8.019823 34 H 2.503649 4.249306 3.238411 7.107525 3.831383 35 H 2.116673 4.255868 4.324773 9.777413 5.690271 36 H 3.480403 1.076056 2.205488 6.594705 2.930950 37 H 4.819565 2.726481 2.720140 4.572628 2.154180 38 H 6.850005 5.056388 4.635803 2.664717 3.396908 39 H 6.159555 5.870831 4.619178 2.667143 3.396641 40 H 3.755856 4.023306 2.673798 4.583905 2.142620 41 H 4.855592 7.116031 6.287208 9.838412 6.944578 42 H 7.578586 9.968322 9.584858 13.950855 10.597861 43 H 6.467112 8.670238 8.595822 13.570301 9.808510 44 H 3.050658 4.666878 4.602599 9.546721 5.747199 45 H 2.621852 3.920367 3.444855 7.860515 4.307028 46 H 2.745753 4.790406 4.148557 8.479581 5.022521 47 H 2.700170 4.528960 4.396952 9.376845 5.560222 48 H 3.427233 5.715104 5.378405 10.156604 6.479556 21 22 23 24 25 21 C 0.000000 22 C 1.381194 0.000000 23 C 2.404696 1.398172 0.000000 24 C 2.780672 2.419160 1.396987 0.000000 25 C 2.407823 2.781465 2.405198 1.382456 0.000000 26 C 8.010463 9.054328 9.017912 7.917456 6.705546 27 C 8.711356 9.629400 9.397462 8.181034 7.086223 28 C 10.088237 11.011403 10.762525 9.527815 8.452521 29 C 10.816250 11.836520 11.716782 10.542326 9.389605 30 C 10.267569 11.381455 11.422408 10.346371 9.112503 31 C 8.909769 10.042623 10.138062 9.111294 7.850407 32 H 8.859816 9.423021 9.178435 8.326386 7.691748 33 H 8.965876 10.018759 10.224564 9.407304 8.281566 34 H 5.161877 6.039035 5.864700 4.735504 3.559289 35 H 6.795800 8.059343 8.379485 7.516659 6.144851 36 H 2.916142 4.237656 5.263264 5.278214 4.283552 37 H 1.081002 2.127646 3.379901 3.861484 3.391662 38 H 2.141451 1.080256 2.149756 3.396617 3.861687 39 H 3.860971 3.396955 2.148863 1.080315 2.142152 40 H 3.384470 3.861223 3.385782 2.138433 1.079797 41 H 8.297473 9.103399 8.738235 7.465160 6.467997 42 H 11.891449 12.903210 12.758009 11.564087 10.430500 43 H 10.972656 12.136869 12.263512 11.238013 9.974245 44 H 6.688028 7.863574 8.214858 7.471912 6.225712 45 H 5.276178 6.330570 6.569915 5.821065 4.656940 46 H 6.378099 7.351728 7.219082 6.058850 4.838091 47 H 6.761569 7.902693 8.040248 7.066858 5.765450 48 H 7.788490 8.875655 8.857939 7.737321 6.466810 26 27 28 29 30 26 C 0.000000 27 C 1.390843 0.000000 28 C 2.398656 1.382612 0.000000 29 C 2.816027 2.424465 1.382412 0.000000 30 C 2.437074 2.783414 2.377692 1.387731 0.000000 31 C 1.389658 2.373258 2.711950 2.385199 1.380110 32 H 5.183494 5.182826 5.782358 6.348294 6.342702 33 H 3.340239 4.224860 4.646638 4.370501 3.508224 34 H 3.183016 3.590407 4.972397 5.854282 5.615973 35 H 2.705439 3.936474 4.874058 4.942966 4.030483 36 H 7.235968 8.264005 9.534047 9.935016 9.104296 37 H 8.304202 9.142913 10.501428 11.113282 10.441477 38 H 10.027495 10.649642 12.032243 12.824589 12.320966 39 H 8.147532 8.229556 9.529036 10.638372 10.582108 40 H 5.892438 6.152749 7.500105 8.492488 8.311950 41 H 2.140567 1.078112 2.142557 3.396468 3.861432 42 H 3.895370 3.394929 2.139103 1.079619 2.158967 43 H 3.399962 3.862727 3.372343 2.159775 1.079916 44 H 2.887011 4.182730 5.160534 5.220507 4.249728 45 H 3.444928 4.433608 5.670267 6.125476 5.452999 46 H 3.359183 3.616829 4.722792 5.487914 5.324352 47 H 3.998258 4.617604 5.529447 5.916084 5.449252 48 H 2.664537 3.043435 3.801000 4.218032 3.951747 31 32 33 34 35 31 C 0.000000 32 H 5.784926 0.000000 33 H 2.897889 4.150035 0.000000 34 H 4.418031 5.319475 5.200113 0.000000 35 H 2.795799 7.020206 4.412447 3.510863 0.000000 36 H 7.755274 9.303816 8.052709 5.284457 5.196719 37 H 9.066085 9.275689 9.017930 5.699311 6.814725 38 H 10.967981 10.217535 10.811879 7.063301 8.930255 39 H 9.418684 8.366558 9.793586 5.001658 8.048072 40 H 7.106831 7.202845 7.770112 2.753666 5.593353 41 H 3.357589 5.080158 4.917399 3.149792 4.415068 42 H 3.376613 7.039591 5.143387 6.903033 5.941015 43 H 2.128566 7.028481 3.755591 6.533559 4.520536 44 H 2.960267 5.149505 2.562769 3.526832 2.457737 45 H 4.132077 4.662042 3.720872 2.376759 3.251339 46 H 4.351159 7.430380 6.361096 2.581167 3.053565 47 H 4.501221 8.586115 6.690167 3.872759 2.513861 48 H 3.199961 7.619247 5.749623 3.675968 2.478449 36 37 38 39 40 36 H 0.000000 37 H 2.283528 0.000000 38 H 4.694988 2.453448 0.000000 39 H 6.291111 4.941749 4.287089 0.000000 40 H 4.752824 4.282705 4.941461 2.469766 0.000000 41 H 8.189368 8.841183 10.147768 7.409344 5.483206 42 H 10.990034 12.191785 13.895921 11.621785 9.513965 43 H 9.595161 11.060938 13.042083 11.528002 9.219980 44 H 5.530439 6.675784 8.660049 8.024358 5.823715 45 H 4.820597 5.442226 7.169105 6.360974 4.323192 46 H 5.807043 6.822090 8.376489 6.278663 3.953191 47 H 5.430801 6.959980 8.834548 7.472896 5.096816 48 H 6.718916 8.081142 9.867302 7.989638 5.618391 41 42 43 44 45 41 H 0.000000 42 H 4.275929 0.000000 43 H 4.940800 2.519933 0.000000 44 H 4.640669 6.229934 4.702389 0.000000 45 H 4.474394 7.182396 6.118840 1.768791 0.000000 46 H 3.382024 6.440491 6.187210 4.648653 4.319715 47 H 4.731608 6.820513 6.074859 4.775411 4.899776 48 H 3.324452 5.108102 4.707136 4.427836 4.770884 46 47 48 46 H 0.000000 47 H 1.770494 0.000000 48 H 1.767593 1.767883 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393420 0.0703520 0.0656438 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.7055121625 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.6656896162 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65150.chk" B after Tr= -0.000030 -0.000020 0.000027 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= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 3563 3314. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2211 207. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54787844 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 -0.000000311 0.000000518 -0.000000570 2 9 0.000000998 0.000001054 0.000000244 3 9 0.000001059 0.000000743 0.000000414 4 8 0.000000133 -0.000000050 0.000000130 5 7 0.000000714 0.000000114 0.000000726 6 7 0.000000769 -0.000000544 0.000000830 7 7 0.000001348 -0.000000240 0.000001192 8 7 -0.000000525 -0.000000011 -0.000000407 9 7 -0.000002106 -0.000002210 -0.000000531 10 6 0.000000950 -0.000000515 0.000001327 11 6 0.000000963 -0.000000011 0.000001049 12 6 0.000000474 -0.000000022 0.000000325 13 6 0.000000297 0.000000571 0.000000096 14 6 0.000000151 0.000000568 -0.000000324 15 6 -0.000000026 0.000000886 -0.000000481 16 6 -0.000000140 0.000000304 -0.000000372 17 6 -0.000000680 0.000000071 -0.000000643 18 6 -0.000000738 -0.000000251 -0.000000560 19 6 -0.000002019 -0.000001989 -0.000000677 20 6 -0.000001008 -0.000000675 -0.000000472 21 6 -0.000001198 -0.000000924 -0.000000563 22 6 -0.000001324 -0.000001397 -0.000000663 23 6 -0.000001618 -0.000001421 -0.000000460 24 6 -0.000001431 -0.000001256 -0.000000342 25 6 -0.000001029 -0.000000930 -0.000000442 26 6 0.000000734 0.000000575 0.000000211 27 6 0.000000727 0.000000532 0.000000288 28 6 0.000000853 0.000000905 0.000000467 29 6 0.000001372 0.000001163 0.000000433 30 6 0.000001313 0.000001225 0.000000426 31 6 0.000000907 0.000001024 0.000000283 32 1 0.000001019 -0.000000812 0.000001413 33 1 0.000001319 0.000000463 0.000000912 34 1 -0.000000143 -0.000000116 -0.000000079 35 1 0.000000282 0.000000901 -0.000000266 36 1 -0.000000830 -0.000000067 -0.000000712 37 1 -0.000001220 -0.000000738 -0.000000622 38 1 -0.000001688 -0.000001506 -0.000000664 39 1 -0.000001446 -0.000001390 -0.000000411 40 1 -0.000000930 -0.000000654 -0.000000442 41 1 0.000000453 0.000000322 0.000000240 42 1 0.000001539 0.000001382 0.000000574 43 1 0.000001507 0.000001523 0.000000468 44 1 0.000000603 0.000000372 0.000000313 45 1 0.000000243 -0.000000125 0.000000276 46 1 -0.000000274 0.000000571 -0.000000593 47 1 -0.000000248 0.000001024 -0.000000838 48 1 0.000000207 0.000001045 -0.000000504 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002210 RMS 0.000000861 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000226 RMS 0.000000037 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= -7.55D-11 DEPred=-3.01D-11 R= 2.51D+00 Trust test= 2.51D+00 RLast= 1.70D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00173 0.00196 0.00310 0.00371 0.00691 Eigenvalues --- 0.00860 0.01142 0.01376 0.01700 0.01776 Eigenvalues --- 0.01839 0.01878 0.01945 0.02113 0.02127 Eigenvalues --- 0.02183 0.02194 0.02222 0.02231 0.02237 Eigenvalues --- 0.02247 0.02257 0.02267 0.02281 0.02296 Eigenvalues --- 0.02310 0.02319 0.02320 0.02335 0.02404 Eigenvalues --- 0.02503 0.02589 0.02658 0.03770 0.04565 Eigenvalues --- 0.04861 0.05001 0.05392 0.05463 0.05590 Eigenvalues --- 0.05706 0.06019 0.06601 0.06758 0.07133 Eigenvalues --- 0.07617 0.08081 0.08322 0.09526 0.12798 Eigenvalues --- 0.15292 0.15551 0.15887 0.15922 0.15996 Eigenvalues --- 0.16001 0.16001 0.16003 0.16006 0.16021 Eigenvalues --- 0.16031 0.16130 0.16233 0.16700 0.17182 Eigenvalues --- 0.19021 0.19625 0.20968 0.22059 0.22245 Eigenvalues --- 0.22712 0.23006 0.23139 0.23777 0.24111 Eigenvalues --- 0.24488 0.24647 0.24897 0.25001 0.25008 Eigenvalues --- 0.25607 0.25786 0.26023 0.26425 0.27438 Eigenvalues --- 0.29720 0.29863 0.30634 0.30965 0.32535 Eigenvalues --- 0.33769 0.34294 0.34803 0.34988 0.35047 Eigenvalues --- 0.35136 0.35329 0.35526 0.35894 0.35955 Eigenvalues --- 0.35992 0.36022 0.36034 0.36084 0.36179 Eigenvalues --- 0.36504 0.36575 0.36637 0.37341 0.38356 Eigenvalues --- 0.39233 0.41306 0.41933 0.42929 0.43212 Eigenvalues --- 0.43499 0.44250 0.46140 0.46472 0.47200 Eigenvalues --- 0.47266 0.47540 0.48007 0.48353 0.48635 Eigenvalues --- 0.48856 0.50051 0.51082 0.52332 0.52822 Eigenvalues --- 0.53079 0.53695 0.54955 0.56202 0.60955 Eigenvalues --- 0.64658 0.68365 1.29424 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 259 258 257 256 255 254 253 252 251 250 RFO step: Lambda=-2.05953060D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72891029D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003764 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27545 0.00000 0.00000 0.00000 0.00000 3.27545 R2 3.23734 0.00000 0.00000 0.00000 0.00000 3.23734 R3 2.56532 -0.00000 0.00000 -0.00000 -0.00000 2.56532 R4 2.53478 0.00000 0.00000 0.00000 0.00000 2.53478 R5 2.65006 0.00000 0.00000 0.00000 0.00000 2.65006 R6 1.83392 -0.00000 0.00000 -0.00000 -0.00000 1.83392 R7 2.54774 0.00000 0.00000 0.00000 0.00000 2.54775 R8 2.54093 -0.00000 0.00000 -0.00000 -0.00000 2.54093 R9 2.72097 0.00000 0.00000 0.00000 0.00000 2.72097 R10 2.49165 -0.00000 0.00000 -0.00000 -0.00000 2.49165 R11 2.56303 0.00000 0.00000 -0.00000 -0.00000 2.56303 R12 2.48691 0.00000 0.00000 0.00000 0.00000 2.48691 R13 2.45779 -0.00000 0.00000 0.00000 0.00000 2.45779 R14 2.60049 -0.00000 0.00000 -0.00000 -0.00000 2.60049 R15 2.18994 -0.00000 0.00000 -0.00000 -0.00000 2.18994 R16 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R17 2.03596 -0.00000 0.00000 -0.00000 -0.00000 2.03596 R18 2.92436 -0.00000 0.00000 -0.00000 -0.00000 2.92436 R19 2.05397 0.00000 0.00000 0.00000 0.00000 2.05397 R20 2.05527 -0.00000 0.00000 0.00000 0.00000 2.05527 R21 2.95011 0.00000 0.00000 0.00000 0.00000 2.95011 R22 2.86655 -0.00000 0.00000 -0.00000 -0.00000 2.86655 R23 2.88940 -0.00000 0.00000 -0.00000 -0.00000 2.88940 R24 2.83308 0.00000 0.00000 -0.00000 -0.00000 2.83308 R25 2.06002 0.00000 0.00000 0.00000 0.00000 2.06002 R26 2.05621 -0.00000 0.00000 -0.00000 -0.00000 2.05621 R27 2.05719 0.00000 0.00000 0.00000 0.00000 2.05719 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58350 -0.00000 0.00000 -0.00000 -0.00000 2.58350 R30 2.03345 0.00000 0.00000 0.00000 0.00000 2.03345 R31 2.77062 -0.00000 0.00000 -0.00000 -0.00000 2.77062 R32 2.69818 -0.00000 0.00000 -0.00000 -0.00000 2.69818 R33 2.64210 -0.00000 0.00000 -0.00000 -0.00000 2.64210 R34 2.64100 -0.00000 0.00000 -0.00000 -0.00000 2.64100 R35 2.61008 -0.00000 0.00000 0.00000 0.00000 2.61008 R36 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 R37 2.64216 -0.00000 0.00000 -0.00000 -0.00000 2.64216 R38 2.04139 -0.00000 0.00000 -0.00000 -0.00000 2.04139 R39 2.63992 -0.00000 0.00000 -0.00000 -0.00000 2.63992 R40 2.61246 -0.00000 0.00000 -0.00000 -0.00000 2.61246 R41 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R42 2.04052 0.00000 0.00000 0.00000 0.00000 2.04052 R43 2.62831 -0.00000 0.00000 -0.00000 -0.00000 2.62831 R44 2.62607 0.00000 0.00000 0.00000 0.00000 2.62607 R45 2.61276 -0.00000 0.00000 -0.00000 -0.00000 2.61276 R46 2.03734 -0.00000 0.00000 -0.00000 -0.00000 2.03734 R47 2.61238 -0.00000 0.00000 -0.00000 -0.00000 2.61238 R48 2.62243 0.00000 0.00000 0.00000 0.00000 2.62243 R49 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60803 -0.00000 0.00000 -0.00000 -0.00000 2.60803 R51 2.04074 0.00000 0.00000 0.00000 0.00000 2.04075 A1 1.56128 -0.00000 0.00000 0.00000 0.00000 1.56128 A2 1.86094 -0.00000 0.00000 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-0.00000 0.00000 -0.00000 -0.00000 -0.01415 D103 -0.00351 0.00000 0.00000 -0.00000 -0.00000 -0.00351 D104 3.13152 -0.00000 0.00000 -0.00000 -0.00000 3.13152 D105 0.03077 -0.00000 0.00000 0.00000 0.00000 0.03077 D106 -3.13430 -0.00000 0.00000 -0.00000 -0.00000 -3.13430 D107 -3.11499 0.00000 0.00000 0.00000 0.00000 -3.11498 D108 0.00313 -0.00000 0.00000 0.00000 0.00000 0.00313 D109 -3.14026 -0.00000 0.00000 -0.00000 -0.00000 -3.14026 D110 -0.00066 0.00000 0.00000 0.00000 0.00000 -0.00066 D111 0.00795 0.00000 0.00000 0.00000 0.00000 0.00795 D112 -3.13564 0.00000 0.00000 0.00000 0.00000 -3.13564 D113 -3.13826 0.00000 0.00000 0.00000 0.00000 -3.13826 D114 -0.00363 0.00000 0.00000 0.00000 0.00000 -0.00363 D115 0.00534 -0.00000 0.00000 -0.00000 -0.00000 0.00533 D116 3.13996 -0.00000 0.00000 -0.00000 -0.00000 3.13996 D117 -0.00564 0.00000 0.00000 0.00000 0.00000 -0.00564 D118 3.13151 0.00000 0.00000 -0.00000 -0.00000 3.13151 D119 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D120 -0.00302 -0.00000 0.00000 -0.00000 -0.00000 -0.00302 D121 3.11986 -0.00000 0.00000 -0.00000 -0.00000 3.11986 D122 0.00151 -0.00000 0.00000 -0.00000 -0.00000 0.00151 D123 -0.01739 -0.00000 0.00000 -0.00000 -0.00000 -0.01739 D124 -3.13574 0.00000 0.00000 0.00000 0.00000 -3.13574 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000237 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-1.297432D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901147 8.086288 6.690735 2 9 0 -1.728373 11.014377 3.034126 3 9 0 2.309239 9.219950 -0.088453 4 8 0 1.183026 8.321563 4.465792 5 7 0 1.082098 11.276537 4.991514 6 7 0 2.353295 11.065672 5.388074 7 7 0 2.189105 12.999842 4.228910 8 7 0 -0.473190 7.322535 6.508627 9 7 0 3.562754 4.012987 12.045124 10 6 0 2.973040 12.125795 4.907902 11 6 0 1.006460 12.426898 4.299481 12 6 0 0.044184 10.308589 5.234527 13 6 0 0.064050 9.132852 4.228538 14 6 0 -1.251566 8.307415 4.386442 15 6 0 -1.243528 7.077577 3.477986 16 6 0 -1.419507 7.883120 5.814509 17 6 0 -2.169786 7.365903 8.062214 18 6 0 -0.873567 7.026031 7.791394 19 6 0 2.812858 4.525967 11.325764 20 6 0 0.072006 6.389151 8.713280 21 6 0 -0.186720 6.321768 10.085616 22 6 0 0.705732 5.710501 10.944440 23 6 0 1.886738 5.156820 10.440905 24 6 0 2.159049 5.224988 9.072413 25 6 0 1.257271 5.835915 8.221091 26 6 0 0.181201 9.636756 2.802573 27 6 0 1.215633 9.197576 1.983112 28 6 0 1.303586 9.659263 0.682834 29 6 0 0.394442 10.553038 0.148338 30 6 0 -0.638785 11.002662 0.958323 31 6 0 -0.723227 10.538854 2.255419 32 1 0 4.028614 12.277125 5.059665 33 1 0 0.081375 12.794391 3.887263 34 1 0 1.035050 7.887701 5.321172 35 1 0 -2.084294 8.956768 4.115791 36 1 0 -2.728242 7.215782 8.969676 37 1 0 -1.085703 6.764879 10.490644 38 1 0 0.501065 5.664451 12.004130 39 1 0 3.072584 4.797637 8.685237 40 1 0 1.460709 5.884160 7.161729 41 1 0 1.945493 8.504573 2.369604 42 1 0 0.500683 10.889588 -0.871968 43 1 0 -1.373831 11.707986 0.599932 44 1 0 -0.910525 10.826672 5.195702 45 1 0 0.187952 9.910934 6.236566 46 1 0 -0.383975 6.452758 3.711922 47 1 0 -2.151508 6.493592 3.618073 48 1 0 -1.181175 7.376824 2.433268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829067 0.000000 3 F 8.625004 5.410432 0.000000 4 O 4.656844 4.216297 4.776673 0.000000 5 N 5.378780 3.434943 5.616181 3.003072 0.000000 6 N 6.179224 4.712081 5.779358 3.122542 1.348209 7 N 7.490944 4.551506 5.739481 4.791096 2.185591 8 N 2.551755 5.222772 7.406994 2.813234 4.511617 9 N 9.329699 12.578298 13.263011 9.037324 10.424310 10 C 7.348618 5.181657 5.817914 4.227504 2.074583 11 C 6.310972 3.328009 5.588892 4.112494 1.344604 12 C 3.966627 2.912362 5.886402 2.415820 1.439876 13 C 3.993757 2.859988 4.866710 1.402351 2.492777 14 C 2.842495 3.063290 5.791091 2.435926 3.824628 15 C 3.753259 3.991301 5.470960 2.900246 5.032948 16 C 1.733293 4.198893 7.108841 2.963857 4.295419 17 C 1.713126 6.227992 9.483277 5.008881 5.941128 18 C 2.539030 6.266514 8.776988 4.119176 5.452592 19 C 8.173692 11.466190 12.351982 8.007629 9.417455 20 C 3.976255 7.542338 9.512577 4.796846 6.225622 21 C 4.691147 8.609343 10.869266 6.120278 7.218692 22 C 6.062008 9.830007 11.688122 7.001309 8.158415 23 C 6.750511 10.111398 11.294021 6.797999 8.233726 24 C 6.282118 9.224423 9.995186 5.635810 7.377995 25 C 4.969769 7.914237 9.033651 4.504024 6.329393 26 C 5.198329 2.365994 3.613904 2.345141 2.879576 27 C 6.351735 3.615600 2.342618 2.632899 3.659288 28 C 7.499926 4.069113 1.341349 4.014318 4.607533 29 C 7.729729 3.612056 2.345132 4.923592 4.944965 30 C 6.817922 2.344418 3.600646 4.775942 4.393526 31 C 5.516379 1.357507 4.053282 3.665506 3.359998 32 H 8.261058 6.232193 6.229422 4.908821 3.112520 33 H 6.238679 2.677961 5.791919 4.642685 2.127134 34 H 4.172384 4.758486 5.715110 0.970468 3.405157 35 H 2.838189 2.351687 6.086712 3.346845 4.021723 36 H 2.445660 7.117571 10.556638 6.066774 6.843551 37 H 4.413759 8.606446 11.378502 6.623386 7.436051 38 H 6.758144 10.679564 12.733485 8.021961 9.000550 39 H 7.104838 9.676368 9.854805 5.813106 7.718923 40 H 4.908868 7.316179 8.025748 3.645013 5.825024 41 H 6.506692 4.498666 2.585754 2.238046 3.911987 42 H 8.753594 4.499093 2.583111 5.962552 5.904930 43 H 7.248949 2.555797 4.497688 5.740231 5.050121 44 H 3.702351 2.318732 6.393022 3.345339 2.052953 45 H 3.616370 3.891723 6.706950 2.579131 2.052930 46 H 4.228226 4.803663 5.417896 2.552694 5.201497 47 H 3.541171 4.577941 6.408559 3.896053 5.934569 48 H 4.646253 3.727231 4.683928 3.257781 5.184090 6 7 8 9 10 6 N 0.000000 7 N 2.260892 0.000000 8 N 4.822420 6.672086 0.000000 9 N 9.773407 11.989315 7.608860 0.000000 10 C 1.318526 1.356297 6.124552 10.821523 0.000000 11 C 2.202711 1.316015 5.755364 11.718512 2.080451 12 C 2.434902 3.585358 3.287480 9.919636 3.462243 13 C 3.212625 4.412422 2.960521 9.977624 4.228649 14 C 4.648254 5.820816 2.465670 10.013751 5.718325 15 C 5.700042 6.886224 3.136592 10.290186 6.731167 16 C 4.954243 6.458873 1.300604 8.866873 6.173872 17 C 6.426319 8.089216 2.300859 7.743877 7.684720 18 C 5.701516 7.599847 1.376120 6.844969 7.008460 19 C 8.845061 11.070725 6.467126 1.158867 9.948467 20 C 6.175040 8.263952 2.455389 5.378910 7.470340 21 C 7.143052 9.194684 3.725379 4.819616 8.395209 22 C 7.890850 10.021638 4.864663 3.500805 9.095959 23 C 7.788666 10.009660 5.071725 2.586678 8.964418 24 C 6.908377 9.160174 4.231002 3.503762 8.101042 25 C 6.047942 8.253948 2.852554 4.823023 7.313253 26 C 3.666689 4.168508 4.417996 11.335186 4.292096 27 C 4.046952 4.521999 5.181524 11.559975 4.496369 28 C 5.021869 4.951593 6.523581 12.887433 5.169338 29 C 5.617361 5.085149 7.186252 13.940732 5.637037 30 C 5.345952 4.762607 6.661579 13.763199 5.468627 31 C 4.422223 4.293344 5.338259 12.521778 4.818344 32 H 2.093362 2.143891 6.849357 10.830957 1.077111 33 H 3.225295 2.145101 6.092643 12.481337 3.138543 34 H 3.441184 5.353397 2.001063 8.161754 4.678465 35 H 5.075271 5.883976 3.315425 10.918079 6.020532 36 H 7.312424 8.950447 3.339673 7.700189 8.550489 37 H 7.507313 9.423823 4.067260 5.621163 8.739556 38 H 8.739344 10.821806 5.822282 3.478930 9.910403 39 H 7.118772 9.376329 4.866750 3.484937 8.245003 40 H 5.548930 7.730777 2.497084 5.636261 6.806239 41 H 3.979534 4.870709 4.937484 10.789141 4.540050 42 H 6.530797 5.772599 8.255028 14.950425 6.406844 43 H 6.101667 5.247179 7.413233 14.648390 6.134204 44 H 3.278208 3.907052 3.767494 10.646648 4.105195 45 H 2.596549 4.192450 2.685319 8.939487 3.798378 46 H 5.619707 7.053532 2.930193 9.537894 6.699497 47 H 6.658084 7.845083 3.443720 10.479570 7.723106 48 H 5.901776 6.797165 4.136756 11.234236 6.777466 11 12 13 14 15 11 C 0.000000 12 C 2.507492 0.000000 13 C 3.426939 1.547503 0.000000 14 C 4.698551 2.530397 1.561129 0.000000 15 C 5.861104 3.896547 2.548969 1.529006 0.000000 16 C 5.369035 2.891655 2.505609 1.499202 2.477742 17 C 7.061187 4.642939 4.775899 3.903956 4.685748 18 C 6.700546 4.260871 4.244027 3.657667 4.329551 19 C 10.726436 8.843498 8.896627 8.886680 9.195249 20 C 7.537188 5.240657 5.257458 4.914581 5.441770 21 C 8.495625 6.283401 6.501573 6.128399 6.734157 22 C 9.452825 7.360922 7.564892 7.319994 7.836864 23 C 9.557511 7.552623 7.597667 7.512105 7.872110 24 C 8.716470 6.711559 6.566853 6.564448 6.804941 25 C 7.673525 5.513253 5.313572 5.206449 5.503886 26 C 3.272106 2.526763 1.516911 2.515673 3.005900 27 C 3.979678 3.630198 2.524335 3.557450 3.574425 28 C 4.563795 4.767140 3.792832 4.698192 4.578839 29 C 4.595423 5.104092 4.332911 5.070867 5.084126 30 C 3.987307 4.385670 3.832032 4.403618 4.703266 31 C 3.276388 3.084968 2.547517 3.130451 3.707536 32 H 3.119893 4.447628 5.127865 6.640190 7.571822 33 H 1.077384 2.827670 3.677450 4.707320 5.882588 34 H 4.652846 2.617255 1.920181 2.505692 3.040651 35 H 4.650624 2.758515 2.158494 1.090114 2.155236 36 H 7.931863 5.585977 5.826701 4.937436 5.690531 37 H 8.646739 6.439044 6.792879 6.298270 7.021400 38 H 10.263904 8.222183 8.525294 8.251433 8.816783 39 H 9.039322 7.172810 6.907064 7.035372 7.137395 40 H 7.155852 5.029535 4.594373 4.575021 4.723039 41 H 4.471112 3.882941 2.718491 3.785193 3.665335 42 H 5.418766 6.151035 5.412202 6.114644 6.041176 43 H 4.457497 5.044655 4.676066 5.090824 5.453518 44 H 2.653067 1.086915 2.180419 2.667933 4.137288 45 H 3.279074 1.087603 2.157068 2.840149 4.205569 46 H 6.161889 4.167622 2.765958 2.155793 1.088097 47 H 6.755827 4.689157 3.499580 2.165697 1.088619 48 H 5.811346 4.236012 2.803072 2.164681 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.425410 0.000000 18 C 2.222774 1.367128 0.000000 19 C 7.717339 6.598692 5.686108 0.000000 20 C 3.586004 2.530526 1.466151 4.220047 0.000000 21 C 4.711681 3.019424 2.496237 3.709493 1.398137 22 C 5.962642 4.395018 3.763842 2.447143 2.416661 23 C 6.306149 5.195537 4.258303 1.427813 2.792236 24 C 5.521383 4.933845 3.752536 2.448201 2.416609 25 C 4.140993 3.756437 2.478202 3.711443 1.397559 26 C 3.835266 6.192556 5.728591 10.280592 6.745022 27 C 4.832324 7.195246 6.543432 10.566939 7.381753 28 C 6.074867 8.472253 7.887049 11.912204 8.757767 29 C 6.521071 8.908565 8.512575 12.927072 9.528911 30 C 5.824398 8.126207 7.909461 12.702175 9.051467 31 C 4.494981 6.773406 6.558167 11.442460 7.717279 32 H 7.039822 8.459052 7.685552 10.041041 7.979466 33 H 5.485208 7.208774 7.030514 11.452473 8.019827 34 H 2.503648 4.249301 3.238409 7.107530 3.831384 35 H 2.116673 4.255869 4.324773 9.777414 5.690272 36 H 3.480404 1.076056 2.205487 6.594699 2.930947 37 H 4.819557 2.726488 2.720138 4.572629 2.154179 38 H 6.850000 5.056391 4.635802 2.664716 3.396907 39 H 6.159559 5.870825 4.619178 2.667142 3.396641 40 H 3.755860 4.023298 2.673797 4.583905 2.142620 41 H 4.855594 7.116031 6.287208 9.838416 6.944579 42 H 7.578585 9.968319 9.584857 13.950860 10.597861 43 H 6.467109 8.670230 8.595818 13.570307 9.808510 44 H 3.050653 4.666857 4.602592 9.546734 5.747200 45 H 2.621848 3.920345 3.444849 7.860531 4.307031 46 H 2.745748 4.790407 4.148546 8.479556 5.022504 47 H 2.700175 4.528979 4.396957 9.376832 5.560221 48 H 3.427233 5.715112 5.378401 10.156583 6.479546 21 22 23 24 25 21 C 0.000000 22 C 1.381194 0.000000 23 C 2.404696 1.398172 0.000000 24 C 2.780672 2.419160 1.396987 0.000000 25 C 2.407824 2.781466 2.405197 1.382456 0.000000 26 C 8.010445 9.054314 9.017916 7.917479 6.705569 27 C 8.711339 9.629386 9.397465 8.181056 7.086246 28 C 10.088221 11.011390 10.762529 9.527836 8.452542 29 C 10.816233 11.836507 11.716786 10.542347 9.389626 30 C 10.267551 11.381442 11.422412 10.346393 9.112524 31 C 8.909750 10.042610 10.138067 9.111317 7.850430 32 H 8.859768 9.422986 9.178460 8.326467 7.691823 33 H 8.965841 10.018735 10.224581 9.407358 8.281617 34 H 5.161860 6.039022 5.864704 4.735528 3.559317 35 H 6.795795 8.059339 8.379485 7.516665 6.144857 36 H 2.916148 4.237657 5.263258 5.278203 4.283541 37 H 1.081002 2.127648 3.379902 3.861484 3.391662 38 H 2.141451 1.080256 2.149756 3.396617 3.861688 39 H 3.860971 3.396955 2.148863 1.080315 2.142152 40 H 3.384470 3.861224 3.385782 2.138434 1.079798 41 H 8.297457 9.103386 8.738238 7.465181 6.468020 42 H 11.891432 12.903197 12.758012 11.564108 10.430521 43 H 10.972638 12.136855 12.263517 11.238035 9.974266 44 H 6.687997 7.863554 8.214868 7.471950 6.225750 45 H 5.276143 6.330546 6.569928 5.821112 4.656991 46 H 6.378091 7.351716 7.219059 6.058816 4.838057 47 H 6.761585 7.902702 8.040238 7.066830 5.765422 48 H 7.788486 8.875647 8.857921 7.737296 6.466786 26 27 28 29 30 26 C 0.000000 27 C 1.390842 0.000000 28 C 2.398655 1.382612 0.000000 29 C 2.816027 2.424465 1.382412 0.000000 30 C 2.437074 2.783414 2.377692 1.387731 0.000000 31 C 1.389658 2.373258 2.711950 2.385199 1.380110 32 H 5.183493 5.182824 5.782356 6.348293 6.342703 33 H 3.340236 4.224856 4.646633 4.370497 3.508221 34 H 3.183017 3.590407 4.972396 5.854282 5.615973 35 H 2.705438 3.936473 4.874056 4.942964 4.030481 36 H 7.235962 8.264002 9.534044 9.935011 9.104288 37 H 8.304165 9.142880 10.501395 11.113248 10.441440 38 H 10.027471 10.649619 12.032220 12.824565 12.320942 39 H 8.147571 8.229593 9.529073 10.638409 10.582145 40 H 5.892483 6.152792 7.500145 8.492526 8.311990 41 H 2.140567 1.078112 2.142557 3.396468 3.861432 42 H 3.895370 3.394929 2.139103 1.079619 2.158967 43 H 3.399962 3.862728 3.372343 2.159775 1.079916 44 H 2.887011 4.182730 5.160534 5.220508 4.249729 45 H 3.444928 4.433607 5.670266 6.125476 5.453000 46 H 3.359194 3.616843 4.722807 5.487929 5.324365 47 H 3.998257 4.617604 5.529447 5.916082 5.449249 48 H 2.664535 3.043430 3.800998 4.218034 3.951753 31 32 33 34 35 31 C 0.000000 32 H 5.784927 0.000000 33 H 2.897887 4.150035 0.000000 34 H 4.418031 5.319478 5.200115 0.000000 35 H 2.795798 7.020207 4.412448 3.510863 0.000000 36 H 7.755266 9.303788 8.052686 5.284452 5.196721 37 H 9.066047 9.275593 9.017856 5.699278 6.814713 38 H 10.967957 10.217468 10.811832 7.063279 8.930248 39 H 9.418722 8.366690 9.793669 5.001697 8.048081 40 H 7.106872 7.202972 7.770198 2.753727 5.593362 41 H 3.357589 5.080155 4.917394 3.149791 4.415068 42 H 3.376613 7.039591 5.143382 6.903032 5.941013 43 H 2.128565 7.028482 3.755589 6.533559 4.520533 44 H 2.960268 5.149506 2.562771 3.526834 2.457739 45 H 4.132077 4.662042 3.720874 2.376762 3.251341 46 H 4.351169 7.430384 6.361101 2.581159 3.053565 47 H 4.501218 8.586114 6.690165 3.872757 2.513858 48 H 3.199966 7.619240 5.749623 3.675955 2.478453 36 37 38 39 40 36 H 0.000000 37 H 2.283548 0.000000 38 H 4.694994 2.453450 0.000000 39 H 6.291098 4.941749 4.287088 0.000000 40 H 4.752810 4.282704 4.941461 2.469768 0.000000 41 H 8.189367 8.841152 10.147746 7.409381 5.483250 42 H 10.990031 12.191751 13.895897 11.621821 9.514002 43 H 9.595152 11.060900 13.042059 11.528039 9.220018 44 H 5.530416 6.675722 8.660012 8.024417 5.823781 45 H 4.820573 5.442154 7.169063 6.361046 4.323280 46 H 5.807046 6.822090 8.376482 6.278622 3.953142 47 H 5.430823 6.960012 8.834567 7.472855 5.096765 48 H 6.718928 8.081145 9.867298 7.989606 5.618358 41 42 43 44 45 41 H 0.000000 42 H 4.275929 0.000000 43 H 4.940800 2.519933 0.000000 44 H 4.640669 6.229935 4.702390 0.000000 45 H 4.474393 7.182396 6.118840 1.768791 0.000000 46 H 3.382038 6.440507 6.187222 4.648654 4.319712 47 H 4.731610 6.820511 6.074855 4.775410 4.899777 48 H 3.324443 5.108105 4.707143 4.427838 4.770880 46 47 48 46 H 0.000000 47 H 1.770494 0.000000 48 H 1.767592 1.767883 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393425 0.0703518 0.0656439 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.7056699444 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.6658473926 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65150.chk" B after Tr= 0.000019 0.000013 -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= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 1.82D-15 for 3149 2647. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2889 925. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54787844 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 -0.000000413 0.000000568 -0.000000610 2 9 0.000000969 0.000001060 0.000000256 3 9 0.000000958 0.000000780 0.000000494 4 8 0.000000069 0.000000035 0.000000106 5 7 0.000000920 -0.000000224 0.000000805 6 7 0.000000471 -0.000000399 0.000000835 7 7 0.000001332 -0.000000072 0.000001348 8 7 -0.000000526 -0.000000042 -0.000000251 9 7 -0.000002101 -0.000002323 -0.000000527 10 6 0.000000980 -0.000000619 0.000001179 11 6 0.000001139 0.000000077 0.000000934 12 6 0.000000515 0.000000257 0.000000390 13 6 0.000000382 0.000000158 0.000000105 14 6 0.000000061 0.000000690 -0.000000301 15 6 -0.000000073 0.000000815 -0.000000595 16 6 -0.000000071 0.000000296 -0.000000358 17 6 -0.000000632 -0.000000028 -0.000000594 18 6 -0.000000556 -0.000000212 -0.000000674 19 6 -0.000001635 -0.000002010 -0.000000284 20 6 -0.000001028 -0.000000676 -0.000000531 21 6 -0.000001333 -0.000000865 -0.000000741 22 6 -0.000001831 -0.000001216 -0.000000456 23 6 -0.000001528 -0.000001575 -0.000000570 24 6 -0.000001296 -0.000001223 -0.000000764 25 6 -0.000001242 -0.000000713 -0.000000521 26 6 0.000000643 0.000000669 0.000000248 27 6 0.000000688 0.000000576 0.000000268 28 6 0.000001110 0.000000788 0.000000349 29 6 0.000001268 0.000001189 0.000000485 30 6 0.000001287 0.000001278 0.000000387 31 6 0.000001004 0.000000977 0.000000307 32 1 0.000000975 -0.000000818 0.000001391 33 1 0.000001256 0.000000414 0.000000914 34 1 -0.000000135 -0.000000130 -0.000000061 35 1 0.000000314 0.000000911 -0.000000277 36 1 -0.000000874 -0.000000019 -0.000000780 37 1 -0.000001164 -0.000000841 -0.000000598 38 1 -0.000001700 -0.000001553 -0.000000526 39 1 -0.000001332 -0.000001416 -0.000000424 40 1 -0.000000888 -0.000000660 -0.000000342 41 1 0.000000455 0.000000289 0.000000238 42 1 0.000001540 0.000001389 0.000000549 43 1 0.000001525 0.000001520 0.000000457 44 1 0.000000582 0.000000371 0.000000338 45 1 0.000000206 -0.000000147 0.000000285 46 1 -0.000000238 0.000000576 -0.000000567 47 1 -0.000000208 0.000001035 -0.000000831 48 1 0.000000155 0.000001064 -0.000000485 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002323 RMS 0.000000863 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000362 RMS 0.000000059 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= 5.32D-11 DEPred=-1.30D-11 R=-4.10D+00 Trust test=-4.10D+00 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00173 0.00196 0.00310 0.00371 0.00691 Eigenvalues --- 0.00860 0.01142 0.01376 0.01700 0.01776 Eigenvalues --- 0.01839 0.01878 0.01945 0.02113 0.02127 Eigenvalues --- 0.02183 0.02194 0.02222 0.02231 0.02237 Eigenvalues --- 0.02247 0.02257 0.02267 0.02281 0.02296 Eigenvalues --- 0.02310 0.02319 0.02320 0.02335 0.02404 Eigenvalues --- 0.02503 0.02589 0.02658 0.03770 0.04565 Eigenvalues --- 0.04861 0.05001 0.05392 0.05463 0.05590 Eigenvalues --- 0.05706 0.06019 0.06601 0.06758 0.07133 Eigenvalues --- 0.07617 0.08081 0.08322 0.09526 0.12798 Eigenvalues --- 0.15292 0.15551 0.15887 0.15922 0.15996 Eigenvalues --- 0.16001 0.16001 0.16003 0.16006 0.16021 Eigenvalues --- 0.16031 0.16130 0.16233 0.16700 0.17182 Eigenvalues --- 0.19021 0.19625 0.20968 0.22059 0.22245 Eigenvalues --- 0.22712 0.23006 0.23139 0.23777 0.24111 Eigenvalues --- 0.24488 0.24647 0.24897 0.25001 0.25008 Eigenvalues --- 0.25607 0.25786 0.26023 0.26425 0.27438 Eigenvalues --- 0.29720 0.29863 0.30634 0.30965 0.32535 Eigenvalues --- 0.33769 0.34294 0.34803 0.34988 0.35047 Eigenvalues --- 0.35136 0.35329 0.35526 0.35894 0.35955 Eigenvalues --- 0.35992 0.36022 0.36034 0.36084 0.36179 Eigenvalues --- 0.36504 0.36575 0.36637 0.37341 0.38356 Eigenvalues --- 0.39233 0.41306 0.41933 0.42929 0.43212 Eigenvalues --- 0.43499 0.44250 0.46140 0.46472 0.47200 Eigenvalues --- 0.47266 0.47540 0.48007 0.48353 0.48635 Eigenvalues --- 0.48856 0.50051 0.51082 0.52332 0.52822 Eigenvalues --- 0.53079 0.53695 0.54955 0.56202 0.60955 Eigenvalues --- 0.64658 0.68365 1.29424 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 260 259 258 257 256 255 254 253 252 251 RFO step: Lambda=-6.06118677D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.35514 0.64486 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002495 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27545 0.00000 -0.00000 0.00000 0.00000 3.27545 R2 3.23734 0.00000 -0.00000 0.00000 -0.00000 3.23734 R3 2.56532 0.00000 0.00000 -0.00000 0.00000 2.56532 R4 2.53478 -0.00000 -0.00000 0.00000 -0.00000 2.53478 R5 2.65006 -0.00000 -0.00000 0.00000 -0.00000 2.65006 R6 1.83392 -0.00000 0.00000 -0.00000 -0.00000 1.83392 R7 2.54775 -0.00000 -0.00000 0.00000 -0.00000 2.54774 R8 2.54093 0.00000 0.00000 -0.00000 0.00000 2.54093 R9 2.72097 -0.00000 -0.00000 0.00000 -0.00000 2.72097 R10 2.49165 -0.00000 0.00000 -0.00000 0.00000 2.49165 R11 2.56303 0.00000 0.00000 0.00000 0.00000 2.56303 R12 2.48691 0.00000 -0.00000 0.00000 -0.00000 2.48691 R13 2.45779 -0.00000 -0.00000 -0.00000 -0.00000 2.45779 R14 2.60049 -0.00000 0.00000 -0.00000 0.00000 2.60049 R15 2.18994 0.00000 0.00000 -0.00000 0.00000 2.18994 R16 2.03545 -0.00000 -0.00000 0.00000 -0.00000 2.03545 R17 2.03596 0.00000 0.00000 0.00000 0.00000 2.03596 R18 2.92436 0.00000 0.00000 -0.00000 0.00000 2.92436 R19 2.05397 0.00000 -0.00000 0.00000 -0.00000 2.05397 R20 2.05527 -0.00000 -0.00000 -0.00000 -0.00000 2.05527 R21 2.95011 -0.00000 -0.00000 0.00000 -0.00000 2.95011 R22 2.86655 0.00000 0.00000 -0.00000 0.00000 2.86655 R23 2.88940 0.00000 0.00000 -0.00000 0.00000 2.88940 R24 2.83308 0.00000 0.00000 0.00000 0.00000 2.83308 R25 2.06002 0.00000 -0.00000 0.00000 0.00000 2.06002 R26 2.05621 0.00000 0.00000 -0.00000 0.00000 2.05621 R27 2.05719 -0.00000 -0.00000 0.00000 -0.00000 2.05719 R28 2.05700 -0.00000 -0.00000 0.00000 -0.00000 2.05700 R29 2.58350 0.00000 0.00000 -0.00000 0.00000 2.58350 R30 2.03345 -0.00000 -0.00000 0.00000 -0.00000 2.03345 R31 2.77062 -0.00000 0.00000 -0.00000 0.00000 2.77062 R32 2.69818 0.00000 0.00000 0.00000 0.00000 2.69818 R33 2.64210 -0.00000 0.00000 -0.00000 0.00000 2.64210 R34 2.64100 -0.00000 0.00000 -0.00000 -0.00000 2.64100 R35 2.61008 0.00000 -0.00000 0.00000 -0.00000 2.61008 R36 2.04280 -0.00000 -0.00000 0.00000 -0.00000 2.04280 R37 2.64216 0.00000 0.00000 -0.00000 0.00000 2.64216 R38 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R39 2.63992 0.00000 0.00000 -0.00000 0.00000 2.63992 R40 2.61246 0.00000 0.00000 -0.00000 0.00000 2.61246 R41 2.04150 0.00000 0.00000 -0.00000 0.00000 2.04150 R42 2.04052 -0.00000 -0.00000 -0.00000 -0.00000 2.04052 R43 2.62831 0.00000 0.00000 -0.00000 0.00000 2.62831 R44 2.62607 0.00000 -0.00000 0.00000 -0.00000 2.62607 R45 2.61276 0.00000 0.00000 -0.00000 -0.00000 2.61276 R46 2.03734 0.00000 0.00000 -0.00000 0.00000 2.03734 R47 2.61238 0.00000 0.00000 -0.00000 0.00000 2.61238 R48 2.62243 0.00000 -0.00000 0.00000 -0.00000 2.62243 R49 2.04018 0.00000 0.00000 -0.00000 0.00000 2.04018 R50 2.60803 0.00000 0.00000 0.00000 0.00000 2.60803 R51 2.04075 -0.00000 -0.00000 0.00000 -0.00000 2.04075 A1 1.56128 -0.00000 -0.00000 -0.00000 -0.00000 1.56128 A2 1.86094 -0.00000 -0.00000 -0.00000 -0.00000 1.86094 A3 1.91584 0.00000 -0.00000 0.00000 0.00000 1.91584 A4 2.12337 -0.00000 0.00000 -0.00000 0.00000 2.12337 A5 2.24138 -0.00000 -0.00000 -0.00000 -0.00000 2.24138 A6 1.78269 0.00000 0.00000 -0.00000 0.00000 1.78269 A7 1.78443 -0.00000 -0.00000 0.00000 -0.00000 1.78443 A8 1.95915 0.00000 0.00000 0.00000 0.00000 1.95915 A9 2.01394 0.00000 -0.00000 -0.00000 -0.00000 2.01394 A10 2.12032 0.00000 -0.00000 0.00000 0.00000 2.12032 A11 2.14890 -0.00000 0.00000 -0.00000 -0.00000 2.14890 A12 1.92785 -0.00000 0.00000 -0.00000 -0.00000 1.92785 A13 2.13772 -0.00000 -0.00000 0.00000 -0.00000 2.13772 A14 2.21756 0.00000 0.00000 -0.00000 0.00000 2.21756 A15 1.97336 -0.00000 -0.00000 -0.00000 -0.00000 1.97336 A16 1.88252 0.00000 0.00000 0.00000 0.00000 1.88252 A17 1.88178 0.00000 0.00000 -0.00000 0.00000 1.88178 A18 1.92858 0.00000 0.00000 0.00000 0.00000 1.92858 A19 1.89594 0.00000 0.00000 0.00000 0.00000 1.89594 A20 1.90001 -0.00000 -0.00000 0.00000 -0.00000 1.90001 A21 1.91750 -0.00000 0.00000 -0.00000 0.00000 1.91750 A22 1.92777 -0.00000 0.00000 -0.00000 0.00000 1.92777 A23 1.86460 0.00000 -0.00000 0.00000 -0.00000 1.86460 A24 1.90196 0.00000 0.00000 0.00000 0.00000 1.90197 A25 1.93874 -0.00000 -0.00000 0.00000 -0.00000 1.93874 A26 1.91326 -0.00000 -0.00000 -0.00000 -0.00000 1.91326 A27 1.93988 -0.00000 0.00000 -0.00000 0.00000 1.93988 A28 1.91813 0.00000 0.00000 0.00000 0.00000 1.91813 A29 1.87935 0.00000 -0.00000 0.00000 -0.00000 1.87935 A30 1.91655 -0.00000 -0.00000 -0.00000 -0.00000 1.91655 A31 1.91307 0.00000 -0.00000 0.00000 -0.00000 1.91307 A32 1.89601 -0.00000 -0.00000 -0.00000 -0.00000 1.89601 A33 1.91589 -0.00000 -0.00000 0.00000 -0.00000 1.91589 A34 1.92905 -0.00000 0.00000 0.00000 0.00000 1.92905 A35 1.92775 -0.00000 -0.00000 0.00000 -0.00000 1.92775 A36 1.89987 0.00000 0.00000 -0.00000 0.00000 1.89987 A37 1.89542 0.00000 0.00000 -0.00000 0.00000 1.89542 A38 1.89522 0.00000 -0.00000 -0.00000 -0.00000 1.89522 A39 1.98525 0.00000 -0.00000 0.00000 -0.00000 1.98525 A40 2.14614 -0.00000 -0.00000 -0.00000 -0.00000 2.14614 A41 2.15178 0.00000 0.00000 0.00000 0.00000 2.15178 A42 1.92914 0.00000 0.00000 0.00000 0.00000 1.92914 A43 2.10859 -0.00000 -0.00000 0.00000 -0.00000 2.10859 A44 2.24521 0.00000 0.00000 -0.00000 0.00000 2.24521 A45 1.98991 0.00000 -0.00000 0.00000 -0.00000 1.98990 A46 2.08527 0.00000 -0.00000 0.00000 0.00000 2.08527 A47 2.20796 -0.00000 0.00000 -0.00000 0.00000 2.20796 A48 2.11620 -0.00000 0.00000 -0.00000 0.00000 2.11620 A49 2.09149 -0.00000 0.00000 -0.00000 0.00000 2.09149 A50 2.07549 0.00000 -0.00000 0.00000 -0.00000 2.07549 A51 2.10840 0.00000 0.00000 -0.00000 0.00000 2.10841 A52 2.09659 0.00000 0.00000 -0.00000 0.00000 2.09659 A53 2.07806 -0.00000 -0.00000 0.00000 -0.00000 2.07805 A54 2.09106 -0.00000 0.00000 -0.00000 0.00000 2.09106 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000157 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-2.510993D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901155 8.086276 6.690732 2 9 0 -1.728367 11.014387 3.034131 3 9 0 2.309226 9.219937 -0.088459 4 8 0 1.183022 8.321556 4.465789 5 7 0 1.082110 11.276530 4.991511 6 7 0 2.353307 11.065658 5.388068 7 7 0 2.189124 12.999830 4.228908 8 7 0 -0.473192 7.322542 6.508631 9 7 0 3.562764 4.013009 12.045129 10 6 0 2.973057 12.125778 4.907896 11 6 0 1.006476 12.426893 4.299481 12 6 0 0.044191 10.308588 5.234527 13 6 0 0.064048 9.132851 4.228537 14 6 0 -1.251571 8.307421 4.386445 15 6 0 -1.243543 7.077584 3.477986 16 6 0 -1.419511 7.883123 5.814511 17 6 0 -2.169794 7.365890 8.062211 18 6 0 -0.873572 7.026028 7.791394 19 6 0 2.812866 4.525985 11.325768 20 6 0 0.072004 6.389152 8.713281 21 6 0 -0.186742 6.321731 10.085612 22 6 0 0.705713 5.710469 10.944436 23 6 0 1.886742 5.156832 10.440908 24 6 0 2.159073 5.225037 9.072422 25 6 0 1.257291 5.835959 8.221099 26 6 0 0.181199 9.636755 2.802572 27 6 0 1.215626 9.197569 1.983109 28 6 0 1.303578 9.659255 0.682830 29 6 0 0.394438 10.553036 0.148337 30 6 0 -0.638784 11.002666 0.958325 31 6 0 -0.723226 10.538858 2.255421 32 1 0 4.028632 12.277102 5.059657 33 1 0 0.081392 12.794391 3.887266 34 1 0 1.035046 7.887697 5.321170 35 1 0 -2.084296 8.956779 4.115798 36 1 0 -2.728252 7.215764 8.969671 37 1 0 -1.085745 6.764806 10.490636 38 1 0 0.501030 5.664389 12.004122 39 1 0 3.072626 4.797721 8.685251 40 1 0 1.460745 5.884233 7.161741 41 1 0 1.945482 8.504561 2.369599 42 1 0 0.500678 10.889585 -0.871969 43 1 0 -1.373827 11.707993 0.599936 44 1 0 -0.910514 10.826676 5.195704 45 1 0 0.187959 9.910933 6.236566 46 1 0 -0.383990 6.452763 3.711914 47 1 0 -2.151524 6.493601 3.618078 48 1 0 -1.181197 7.376834 2.433268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829078 0.000000 3 F 8.625004 5.410432 0.000000 4 O 4.656847 4.216297 4.776672 0.000000 5 N 5.378798 3.434943 5.616181 3.003071 0.000000 6 N 6.179241 4.712081 5.779359 3.122541 1.348209 7 N 7.490963 4.551506 5.739484 4.791096 2.185591 8 N 2.551755 5.222770 7.406994 2.813233 4.511611 9 N 9.329701 12.578292 13.263009 9.037320 10.424294 10 C 7.348635 5.181657 5.817916 4.227504 2.074583 11 C 6.310991 3.328009 5.588894 4.112495 1.344604 12 C 3.966644 2.912362 5.886402 2.415820 1.439876 13 C 3.993764 2.859989 4.866710 1.402351 2.492777 14 C 2.842494 3.063291 5.791090 2.435926 3.824628 15 C 3.753249 3.991300 5.470958 2.900248 5.032948 16 C 1.733293 4.198895 7.108840 2.963857 4.295421 17 C 1.713126 6.227999 9.483277 5.008885 5.941143 18 C 2.539031 6.266517 8.776989 4.119177 5.452596 19 C 8.173693 11.466185 12.351981 8.007626 9.417440 20 C 3.976255 7.542338 9.512577 4.796846 6.225620 21 C 4.691147 8.609355 10.869277 6.120291 7.218717 22 C 6.062009 9.830016 11.688131 7.001319 8.158432 23 C 6.750513 10.111395 11.294020 6.797997 8.233715 24 C 6.282120 9.224408 9.995174 5.635794 7.377957 25 C 4.969771 7.914221 9.033639 4.504006 6.329355 26 C 5.198334 2.365994 3.613904 2.345141 2.879576 27 C 6.351737 3.615600 2.342618 2.632899 3.659288 28 C 7.499929 4.069114 1.341349 4.014318 4.607533 29 C 7.729733 3.612056 2.345132 4.923592 4.944965 30 C 6.817928 2.344418 3.600646 4.775942 4.393526 31 C 5.516387 1.357507 4.053282 3.665506 3.359998 32 H 8.261076 6.232193 6.229424 4.908821 3.112520 33 H 6.238698 2.677962 5.791922 4.642685 2.127133 34 H 4.172387 4.758486 5.715111 0.970468 3.405154 35 H 2.838190 2.351688 6.086713 3.346844 4.021722 36 H 2.445659 7.117579 10.556639 6.066778 6.843569 37 H 4.413758 8.606472 11.378521 6.623410 7.436102 38 H 6.758144 10.679580 12.733500 8.021978 9.000583 39 H 7.104840 9.676343 9.854784 5.813079 7.718862 40 H 4.908871 7.316152 8.025724 3.644974 5.824958 41 H 6.506693 4.498666 2.585754 2.238046 3.911988 42 H 8.753597 4.499093 2.583111 5.962552 5.904930 43 H 7.248957 2.555797 4.497688 5.740231 5.050121 44 H 3.702371 2.318731 6.393022 3.345340 2.052953 45 H 3.616388 3.891722 6.706951 2.579131 2.052930 46 H 4.228220 4.803660 5.417887 2.552693 5.201495 47 H 3.541153 4.577943 6.408558 3.896053 5.934569 48 H 4.646242 3.727227 4.683929 3.257786 5.184091 6 7 8 9 10 6 N 0.000000 7 N 2.260892 0.000000 8 N 4.822414 6.672081 0.000000 9 N 9.773387 11.989294 7.608861 0.000000 10 C 1.318526 1.356297 6.124546 10.821501 0.000000 11 C 2.202711 1.316015 5.755359 11.718495 2.080451 12 C 2.434902 3.585358 3.287476 9.919626 3.462243 13 C 3.212625 4.412423 2.960519 9.977620 4.228649 14 C 4.648254 5.820817 2.465671 10.013753 5.718325 15 C 5.700042 6.886224 3.136599 10.290197 6.731168 16 C 4.954244 6.458876 1.300604 8.866873 6.173874 17 C 6.426334 8.089231 2.300858 7.743879 7.684735 18 C 5.701520 7.599850 1.376120 6.844970 7.008464 19 C 8.845044 11.070706 6.467126 1.158867 9.948447 20 C 6.175037 8.263949 2.455389 5.378910 7.470337 21 C 7.143081 9.194712 3.725382 4.819617 8.395239 22 C 7.890870 10.021657 4.864665 3.500806 9.095980 23 C 7.788652 10.009646 5.071725 2.586678 8.964403 24 C 6.908331 9.160128 4.231001 3.503763 8.100992 25 C 6.047897 8.253905 2.852551 4.823024 7.313207 26 C 3.666689 4.168510 4.417995 11.335182 4.292097 27 C 4.046952 4.522002 5.181523 11.559973 4.496371 28 C 5.021869 4.951596 6.523580 12.887430 5.169340 29 C 5.617360 5.085151 7.186252 13.940728 5.637038 30 C 5.345952 4.762609 6.661578 13.763195 5.468627 31 C 4.422222 4.293346 5.338258 12.521773 4.818344 32 H 2.093362 2.143891 6.849351 10.830932 1.077111 33 H 3.225294 2.145101 6.092639 12.481320 3.138543 34 H 3.441180 5.353395 2.001061 8.161751 4.678462 35 H 5.075270 5.883976 3.315424 10.918079 6.020531 36 H 7.312442 8.950466 3.339673 7.700193 8.550508 37 H 7.507370 9.423881 4.067266 5.621163 8.739616 38 H 8.739382 10.821844 5.822285 3.478930 9.910444 39 H 7.118699 9.376256 4.866746 3.484938 8.244923 40 H 5.548851 7.730704 2.497078 5.636261 6.806159 41 H 3.979535 4.870712 4.937483 10.789139 4.540052 42 H 6.530797 5.772602 8.255027 14.950421 6.406845 43 H 6.101667 5.247180 7.413232 14.648385 6.134204 44 H 3.278208 3.907051 3.767491 10.646638 4.105195 45 H 2.596549 4.192450 2.685313 8.939476 3.798378 46 H 5.619705 7.053530 2.930204 9.537911 6.699495 47 H 6.658083 7.845085 3.443724 10.479581 7.723106 48 H 5.901778 6.797167 4.136762 11.234250 6.777469 11 12 13 14 15 11 C 0.000000 12 C 2.507492 0.000000 13 C 3.426940 1.547503 0.000000 14 C 4.698551 2.530397 1.561129 0.000000 15 C 5.861104 3.896547 2.548969 1.529006 0.000000 16 C 5.369038 2.891658 2.505610 1.499202 2.477742 17 C 7.061203 4.642952 4.775904 3.903956 4.685742 18 C 6.700550 4.260875 4.244029 3.657668 4.329553 19 C 10.726421 8.843488 8.896623 8.886682 9.195260 20 C 7.537186 5.240656 5.257458 4.914582 5.441775 21 C 8.495651 6.283421 6.501585 6.128403 6.734156 22 C 9.452843 7.360935 7.564901 7.319998 7.836867 23 C 9.557499 7.552615 7.597664 7.512107 7.872120 24 C 8.716431 6.711531 6.566837 6.564446 6.804957 25 C 7.673487 5.513224 5.313555 5.206447 5.503901 26 C 3.272107 2.526763 1.516911 2.515673 3.005899 27 C 3.979680 3.630198 2.524335 3.557449 3.574423 28 C 4.563797 4.767141 3.792832 4.698191 4.578837 29 C 4.595424 5.104092 4.332911 5.070867 5.084123 30 C 3.987308 4.385669 3.832032 4.403618 4.703263 31 C 3.276389 3.084967 2.547518 3.130451 3.707534 32 H 3.119893 4.447628 5.127865 6.640190 7.571823 33 H 1.077384 2.827669 3.677451 4.707321 5.882588 34 H 4.652844 2.617253 1.920180 2.505693 3.040655 35 H 4.650624 2.758514 2.158494 1.090114 2.155236 36 H 7.931881 5.585992 5.826707 4.937435 5.690524 37 H 8.646792 6.439086 6.792903 6.298278 7.021395 38 H 10.263938 8.222208 8.525309 8.251438 8.816783 39 H 9.039260 7.172766 6.907039 7.035368 7.137415 40 H 7.155788 5.029483 4.594341 4.575016 4.723062 41 H 4.471114 3.882941 2.718491 3.785192 3.665333 42 H 5.418767 6.151035 5.412202 6.114643 6.041173 43 H 4.457498 5.044655 4.676066 5.090824 5.453516 44 H 2.653066 1.086915 2.180420 2.667933 4.137288 45 H 3.279073 1.087603 2.157068 2.840148 4.205571 46 H 6.161887 4.167622 2.765955 2.155793 1.088097 47 H 6.755828 4.689157 3.499580 2.165697 1.088619 48 H 5.811347 4.236013 2.803074 2.164681 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.425409 0.000000 18 C 2.222775 1.367128 0.000000 19 C 7.717340 6.598694 5.686109 0.000000 20 C 3.586005 2.530527 1.466151 4.220048 0.000000 21 C 4.711684 3.019422 2.496238 3.709493 1.398137 22 C 5.962644 4.395017 3.763842 2.447144 2.416661 23 C 6.306149 5.195539 4.258304 1.427813 2.792237 24 C 5.521382 4.933848 3.752536 2.448202 2.416609 25 C 4.140992 3.756440 2.478202 3.711444 1.397559 26 C 3.835267 6.192560 5.728593 10.280589 6.745022 27 C 4.832324 7.195248 6.543433 10.566937 7.381753 28 C 6.074867 8.472255 7.887049 11.912201 8.757767 29 C 6.521072 8.908568 8.512577 12.927069 9.528911 30 C 5.824399 8.126212 7.909463 12.702171 9.051467 31 C 4.494982 6.773411 6.558169 11.442455 7.717279 32 H 7.039823 8.459067 7.685555 10.041019 7.979462 33 H 5.485211 7.208789 7.030518 11.452459 8.019825 34 H 2.503649 4.249304 3.238411 7.107527 3.831384 35 H 2.116673 4.255869 4.324773 9.777413 5.690271 36 H 3.480403 1.076056 2.205488 6.594702 2.930948 37 H 4.819562 2.726483 2.720139 4.572629 2.154179 38 H 6.850003 5.056389 4.635803 2.664717 3.396908 39 H 6.159557 5.870829 4.619178 2.667142 3.396641 40 H 3.755857 4.023303 2.673798 4.583905 2.142620 41 H 4.855593 7.116031 6.287208 9.838414 6.944579 42 H 7.578586 9.968321 9.584858 13.950857 10.597862 43 H 6.467111 8.670236 8.595821 13.570303 9.808510 44 H 3.050657 4.666872 4.602597 9.546725 5.747200 45 H 2.621851 3.920360 3.444853 7.860520 4.307029 46 H 2.745751 4.790405 4.148552 8.479572 5.022514 47 H 2.700173 4.528967 4.396955 9.376842 5.560223 48 H 3.427233 5.715107 5.378403 10.156596 6.479552 21 22 23 24 25 21 C 0.000000 22 C 1.381194 0.000000 23 C 2.404696 1.398172 0.000000 24 C 2.780672 2.419160 1.396987 0.000000 25 C 2.407823 2.781465 2.405197 1.382456 0.000000 26 C 8.010457 9.054324 9.017913 7.917465 6.705554 27 C 8.711350 9.629395 9.397463 8.181042 7.086231 28 C 10.088232 11.011399 10.762527 9.527823 8.452528 29 C 10.816244 11.836516 11.716784 10.542334 9.389612 30 C 10.267563 11.381451 11.422409 10.346379 9.112510 31 C 8.909762 10.042619 10.138064 9.111303 7.850415 32 H 8.859799 9.423008 9.178443 8.326413 7.691773 33 H 8.965864 10.018751 10.224570 9.407322 8.281583 34 H 5.161872 6.039031 5.864702 4.735513 3.559299 35 H 6.795798 8.059341 8.379485 7.516661 6.144853 36 H 2.916144 4.237656 5.263261 5.278210 4.283548 37 H 1.081002 2.127647 3.379901 3.861484 3.391662 38 H 2.141451 1.080256 2.149756 3.396617 3.861688 39 H 3.860971 3.396955 2.148863 1.080315 2.142152 40 H 3.384470 3.861223 3.385782 2.138434 1.079797 41 H 8.297468 9.103395 8.738236 7.465168 6.468006 42 H 11.891443 12.903206 12.758011 11.564095 10.430508 43 H 10.972650 12.136864 12.263514 11.238021 9.974252 44 H 6.688017 7.863567 8.214861 7.471925 6.225725 45 H 5.276166 6.330561 6.569919 5.821081 4.656958 46 H 6.378095 7.351723 7.219074 6.058838 4.838078 47 H 6.761575 7.902697 8.040246 7.066849 5.765442 48 H 7.788488 8.875651 8.857933 7.737312 6.466801 26 27 28 29 30 26 C 0.000000 27 C 1.390843 0.000000 28 C 2.398656 1.382612 0.000000 29 C 2.816027 2.424465 1.382412 0.000000 30 C 2.437074 2.783414 2.377692 1.387731 0.000000 31 C 1.389658 2.373258 2.711950 2.385199 1.380110 32 H 5.183494 5.182825 5.782357 6.348294 6.342703 33 H 3.340238 4.224858 4.646636 4.370499 3.508223 34 H 3.183016 3.590407 4.972396 5.854282 5.615973 35 H 2.705438 3.936474 4.874057 4.942965 4.030483 36 H 7.235966 8.264004 9.534046 9.935014 9.104293 37 H 8.304189 9.142902 10.501417 11.113270 10.441464 38 H 10.027487 10.649634 12.032235 12.824581 12.320958 39 H 8.147546 8.229570 9.529049 10.638385 10.582121 40 H 5.892454 6.152765 7.500119 8.492501 8.311964 41 H 2.140567 1.078112 2.142557 3.396468 3.861432 42 H 3.895370 3.394929 2.139103 1.079619 2.158967 43 H 3.399962 3.862728 3.372343 2.159775 1.079916 44 H 2.887011 4.182730 5.160534 5.220507 4.249728 45 H 3.444928 4.433608 5.670267 6.125476 5.453000 46 H 3.359188 3.616835 4.722799 5.487920 5.324358 47 H 3.998257 4.617603 5.529446 5.916083 5.449250 48 H 2.664536 3.043432 3.800998 4.218032 3.951749 31 32 33 34 35 31 C 0.000000 32 H 5.784927 0.000000 33 H 2.897888 4.150035 0.000000 34 H 4.418031 5.319475 5.200114 0.000000 35 H 2.795799 7.020207 4.412448 3.510863 0.000000 36 H 7.755272 9.303807 8.052703 5.284455 5.196720 37 H 9.066072 9.275656 9.017905 5.699299 6.814720 38 H 10.967973 10.217512 10.811863 7.063294 8.930252 39 H 9.418697 8.366602 9.793614 5.001672 8.048075 40 H 7.106845 7.202887 7.770141 2.753687 5.593356 41 H 3.357589 5.080157 4.917396 3.149792 4.415068 42 H 3.376613 7.039592 5.143385 6.903033 5.941014 43 H 2.128565 7.028482 3.755591 6.533559 4.520535 44 H 2.960267 5.149506 2.562770 3.526832 2.457738 45 H 4.132077 4.662042 3.720873 2.376760 3.251340 46 H 4.351164 7.430382 6.361099 2.581164 3.053565 47 H 4.501219 8.586114 6.690166 3.872758 2.513859 48 H 3.199963 7.619243 5.749623 3.675962 2.478451 36 37 38 39 40 36 H 0.000000 37 H 2.283534 0.000000 38 H 4.694989 2.453449 0.000000 39 H 6.291106 4.941749 4.287088 0.000000 40 H 4.752819 4.282704 4.941461 2.469767 0.000000 41 H 8.189368 8.841172 10.147761 7.409357 5.483222 42 H 10.990033 12.191773 13.895913 11.621798 9.513979 43 H 9.595158 11.060924 13.042075 11.528015 9.219994 44 H 5.530432 6.675762 8.660036 8.024378 5.823738 45 H 4.820590 5.442201 7.169090 6.360998 4.323222 46 H 5.807043 6.822089 8.376486 6.278649 3.953174 47 H 5.430808 6.959992 8.834555 7.472883 5.096800 48 H 6.718920 8.081143 9.867300 7.989626 5.618379 41 42 43 44 45 41 H 0.000000 42 H 4.275929 0.000000 43 H 4.940800 2.519933 0.000000 44 H 4.640669 6.229934 4.702389 0.000000 45 H 4.474394 7.182397 6.118840 1.768791 0.000000 46 H 3.382030 6.440498 6.187215 4.648653 4.319714 47 H 4.731609 6.820511 6.074857 4.775411 4.899777 48 H 3.324447 5.108103 4.707139 4.427836 4.770882 46 47 48 46 H 0.000000 47 H 1.770494 0.000000 48 H 1.767593 1.767883 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393422 0.0703519 0.0656439 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.7055662284 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.6657436802 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65150.chk" B after Tr= -0.000012 -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= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3100 1551. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 3536 3345. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54787844 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 -0.000000185 0.000000494 -0.000000592 2 9 0.000000987 0.000001049 0.000000248 3 9 0.000001039 0.000000753 0.000000433 4 8 0.000000108 0.000000019 0.000000042 5 7 0.000000603 0.000000042 0.000000654 6 7 0.000000773 -0.000000573 0.000000966 7 7 0.000001131 -0.000000239 0.000001287 8 7 -0.000000375 -0.000000065 -0.000000423 9 7 -0.000002092 -0.000002295 -0.000000512 10 6 0.000001010 -0.000000468 0.000001178 11 6 0.000001202 0.000000155 0.000000949 12 6 0.000000420 0.000000043 0.000000337 13 6 0.000000320 0.000000438 0.000000085 14 6 0.000000138 0.000000636 -0.000000272 15 6 -0.000000075 0.000000836 -0.000000573 16 6 -0.000000407 0.000000448 -0.000000549 17 6 -0.000000650 0.000000047 -0.000000667 18 6 -0.000000837 -0.000000256 -0.000000313 19 6 -0.000001927 -0.000001899 -0.000000586 20 6 -0.000001054 -0.000000633 -0.000000584 21 6 -0.000001204 -0.000000932 -0.000000489 22 6 -0.000001420 -0.000001364 -0.000000599 23 6 -0.000001645 -0.000001469 -0.000000553 24 6 -0.000001383 -0.000001286 -0.000000383 25 6 -0.000000993 -0.000000919 -0.000000412 26 6 0.000000685 0.000000640 0.000000196 27 6 0.000000661 0.000000582 0.000000301 28 6 0.000000951 0.000000864 0.000000424 29 6 0.000001309 0.000001176 0.000000472 30 6 0.000001291 0.000001243 0.000000438 31 6 0.000001014 0.000000960 0.000000287 32 1 0.000000999 -0.000000831 0.000001414 33 1 0.000001367 0.000000385 0.000000962 34 1 -0.000000131 -0.000000167 0.000000003 35 1 0.000000323 0.000000884 -0.000000257 36 1 -0.000000837 -0.000000040 -0.000000759 37 1 -0.000001206 -0.000000749 -0.000000611 38 1 -0.000001689 -0.000001495 -0.000000654 39 1 -0.000001435 -0.000001407 -0.000000429 40 1 -0.000000915 -0.000000667 -0.000000486 41 1 0.000000469 0.000000297 0.000000242 42 1 0.000001542 0.000001385 0.000000560 43 1 0.000001520 0.000001515 0.000000461 44 1 0.000000644 0.000000356 0.000000332 45 1 0.000000234 -0.000000136 0.000000313 46 1 -0.000000237 0.000000559 -0.000000574 47 1 -0.000000222 0.000001034 -0.000000832 48 1 0.000000181 0.000001052 -0.000000477 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002295 RMS 0.000000860 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 0.000000036 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= -5.00D-12 DEPred=-2.51D-11 R= 1.99D-01 Trust test= 1.99D-01 RLast= 7.15D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00173 0.00196 0.00310 0.00371 0.00691 Eigenvalues --- 0.00860 0.01142 0.01376 0.01700 0.01776 Eigenvalues --- 0.01839 0.01878 0.01945 0.02113 0.02127 Eigenvalues --- 0.02183 0.02194 0.02222 0.02231 0.02237 Eigenvalues --- 0.02247 0.02257 0.02267 0.02281 0.02296 Eigenvalues --- 0.02310 0.02319 0.02320 0.02335 0.02404 Eigenvalues --- 0.02503 0.02589 0.02658 0.03770 0.04565 Eigenvalues --- 0.04861 0.05001 0.05392 0.05463 0.05590 Eigenvalues --- 0.05706 0.06019 0.06601 0.06758 0.07133 Eigenvalues --- 0.07617 0.08081 0.08322 0.09526 0.12798 Eigenvalues --- 0.15292 0.15551 0.15887 0.15922 0.15996 Eigenvalues --- 0.16001 0.16001 0.16003 0.16006 0.16021 Eigenvalues --- 0.16031 0.16130 0.16233 0.16700 0.17182 Eigenvalues --- 0.19021 0.19625 0.20968 0.22059 0.22245 Eigenvalues --- 0.22712 0.23006 0.23139 0.23777 0.24111 Eigenvalues --- 0.24488 0.24647 0.24897 0.25001 0.25008 Eigenvalues --- 0.25607 0.25786 0.26023 0.26425 0.27438 Eigenvalues --- 0.29720 0.29863 0.30634 0.30965 0.32535 Eigenvalues --- 0.33769 0.34294 0.34803 0.34988 0.35047 Eigenvalues --- 0.35136 0.35329 0.35526 0.35894 0.35955 Eigenvalues --- 0.35992 0.36022 0.36034 0.36084 0.36179 Eigenvalues --- 0.36504 0.36575 0.36637 0.37341 0.38356 Eigenvalues --- 0.39233 0.41306 0.41933 0.42929 0.43212 Eigenvalues --- 0.43499 0.44250 0.46140 0.46472 0.47200 Eigenvalues --- 0.47266 0.47540 0.48007 0.48353 0.48635 Eigenvalues --- 0.48856 0.50051 0.51082 0.52332 0.52822 Eigenvalues --- 0.53079 0.53695 0.54955 0.56202 0.60955 Eigenvalues --- 0.64658 0.68365 1.29424 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 261 260 259 258 257 256 255 254 253 252 RFO step: Lambda=-2.29986607D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.61945 0.38055 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000982 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27545 -0.00000 -0.00000 -0.00000 -0.00000 3.27545 R2 3.23734 0.00000 0.00000 0.00000 0.00000 3.23734 R3 2.56532 -0.00000 -0.00000 0.00000 -0.00000 2.56532 R4 2.53478 0.00000 0.00000 -0.00000 0.00000 2.53478 R5 2.65006 0.00000 0.00000 -0.00000 0.00000 2.65006 R6 1.83392 0.00000 0.00000 0.00000 0.00000 1.83392 R7 2.54774 0.00000 0.00000 0.00000 0.00000 2.54775 R8 2.54093 -0.00000 -0.00000 -0.00000 -0.00000 2.54093 R9 2.72097 0.00000 0.00000 0.00000 0.00000 2.72097 R10 2.49165 0.00000 -0.00000 0.00000 0.00000 2.49165 R11 2.56303 0.00000 -0.00000 0.00000 0.00000 2.56303 R12 2.48691 -0.00000 0.00000 -0.00000 -0.00000 2.48691 R13 2.45779 0.00000 0.00000 0.00000 0.00000 2.45779 R14 2.60049 0.00000 -0.00000 0.00000 0.00000 2.60049 R15 2.18994 0.00000 -0.00000 0.00000 0.00000 2.18994 R16 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R17 2.03596 -0.00000 -0.00000 -0.00000 -0.00000 2.03596 R18 2.92436 -0.00000 -0.00000 0.00000 -0.00000 2.92436 R19 2.05397 -0.00000 0.00000 -0.00000 -0.00000 2.05397 R20 2.05527 0.00000 0.00000 0.00000 0.00000 2.05527 R21 2.95011 0.00000 0.00000 -0.00000 0.00000 2.95011 R22 2.86655 -0.00000 -0.00000 -0.00000 -0.00000 2.86655 R23 2.88940 0.00000 -0.00000 0.00000 -0.00000 2.88940 R24 2.83308 -0.00000 -0.00000 -0.00000 -0.00000 2.83308 R25 2.06002 -0.00000 -0.00000 -0.00000 -0.00000 2.06002 R26 2.05621 0.00000 -0.00000 0.00000 0.00000 2.05621 R27 2.05719 -0.00000 0.00000 -0.00000 -0.00000 2.05719 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58350 -0.00000 -0.00000 -0.00000 -0.00000 2.58350 R30 2.03345 -0.00000 0.00000 -0.00000 0.00000 2.03345 R31 2.77062 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000062 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-6.492083D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901151 8.086282 6.690733 2 9 0 -1.728368 11.014383 3.034130 3 9 0 2.309231 9.219942 -0.088457 4 8 0 1.183024 8.321558 4.465790 5 7 0 1.082105 11.276533 4.991512 6 7 0 2.353303 11.065664 5.388068 7 7 0 2.189114 12.999836 4.228908 8 7 0 -0.473191 7.322539 6.508630 9 7 0 3.562760 4.012999 12.045127 10 6 0 2.973050 12.125786 4.907895 11 6 0 1.006468 12.426895 4.299481 12 6 0 0.044189 10.308588 5.234527 13 6 0 0.064049 9.132851 4.228537 14 6 0 -1.251568 8.307419 4.386444 15 6 0 -1.243537 7.077581 3.477986 16 6 0 -1.419509 7.883122 5.814510 17 6 0 -2.169791 7.365895 8.062213 18 6 0 -0.873570 7.026030 7.791395 19 6 0 2.812863 4.525977 11.325767 20 6 0 0.072005 6.389152 8.713281 21 6 0 -0.186734 6.321745 10.085614 22 6 0 0.705720 5.710481 10.944438 23 6 0 1.886740 5.156826 10.440907 24 6 0 2.159063 5.225018 9.072418 25 6 0 1.257283 5.835942 8.221096 26 6 0 0.181200 9.636755 2.802573 27 6 0 1.215629 9.197572 1.983110 28 6 0 1.303581 9.659258 0.682831 29 6 0 0.394440 10.553037 0.148337 30 6 0 -0.638784 11.002664 0.958325 31 6 0 -0.723226 10.538856 2.255420 32 1 0 4.028624 12.277113 5.059657 33 1 0 0.081383 12.794392 3.887267 34 1 0 1.035048 7.887698 5.321171 35 1 0 -2.084295 8.956775 4.115795 36 1 0 -2.728248 7.215772 8.969673 37 1 0 -1.085729 6.764834 10.490639 38 1 0 0.501043 5.664413 12.004126 39 1 0 3.072609 4.797688 8.685246 40 1 0 1.460731 5.884205 7.161737 41 1 0 1.945487 8.504565 2.369601 42 1 0 0.500680 10.889586 -0.871969 43 1 0 -1.373828 11.707991 0.599935 44 1 0 -0.910518 10.826674 5.195704 45 1 0 0.187958 9.910933 6.236566 46 1 0 -0.383984 6.452761 3.711917 47 1 0 -2.151518 6.493597 3.618076 48 1 0 -1.181189 7.376830 2.433268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829073 0.000000 3 F 8.625004 5.410432 0.000000 4 O 4.656846 4.216297 4.776672 0.000000 5 N 5.378790 3.434942 5.616181 3.003072 0.000000 6 N 6.179235 4.712080 5.779356 3.122542 1.348209 7 N 7.490955 4.551504 5.739484 4.791098 2.185591 8 N 2.551755 5.222770 7.406994 2.813233 4.511614 9 N 9.329701 12.578294 13.263011 9.037322 10.424302 10 C 7.348629 5.181655 5.817914 4.227505 2.074583 11 C 6.310983 3.328008 5.588895 4.112496 1.344604 12 C 3.966637 2.912362 5.886402 2.415820 1.439876 13 C 3.993761 2.859988 4.866710 1.402351 2.492777 14 C 2.842495 3.063290 5.791091 2.435926 3.824628 15 C 3.753253 3.991300 5.470959 2.900247 5.032948 16 C 1.733293 4.198893 7.108841 2.963857 4.295421 17 C 1.713126 6.227996 9.483277 5.008883 5.941137 18 C 2.539030 6.266515 8.776989 4.119177 5.452595 19 C 8.173693 11.466187 12.351982 8.007628 9.417447 20 C 3.976255 7.542338 9.512578 4.796846 6.225621 21 C 4.691147 8.609350 10.869273 6.120287 7.218708 22 C 6.062009 9.830012 11.688128 7.001316 8.158427 23 C 6.750512 10.111396 11.294021 6.797998 8.233721 24 C 6.282119 9.224413 9.995179 5.635800 7.377972 25 C 4.969770 7.914227 9.033644 4.504013 6.329371 26 C 5.198332 2.365994 3.613904 2.345141 2.879575 27 C 6.351736 3.615600 2.342618 2.632899 3.659288 28 C 7.499928 4.069113 1.341349 4.014318 4.607532 29 C 7.729731 3.612056 2.345132 4.923592 4.944964 30 C 6.817925 2.344418 3.600646 4.775942 4.393525 31 C 5.516383 1.357507 4.053282 3.665506 3.359997 32 H 8.261069 6.232191 6.229421 4.908822 3.112520 33 H 6.238688 2.677961 5.791924 4.642687 2.127133 34 H 4.172386 4.758486 5.715111 0.970468 3.405157 35 H 2.838190 2.351688 6.086712 3.346844 4.021722 36 H 2.445659 7.117575 10.556639 6.066777 6.843562 37 H 4.413759 8.606462 11.378514 6.623401 7.436083 38 H 6.758144 10.679573 12.733495 8.021972 9.000571 39 H 7.104839 9.676352 9.854793 5.813089 7.718887 40 H 4.908870 7.316162 8.025734 3.644989 5.824984 41 H 6.506692 4.498666 2.585754 2.238046 3.911988 42 H 8.753595 4.499093 2.583111 5.962552 5.904929 43 H 7.248953 2.555797 4.497688 5.740231 5.050120 44 H 3.702362 2.318732 6.393022 3.345339 2.052953 45 H 3.616382 3.891722 6.706950 2.579131 2.052930 46 H 4.228223 4.803661 5.417891 2.552693 5.201496 47 H 3.541160 4.577942 6.408559 3.896053 5.934569 48 H 4.646246 3.727229 4.683929 3.257784 5.184090 6 7 8 9 10 6 N 0.000000 7 N 2.260892 0.000000 8 N 4.822418 6.672084 0.000000 9 N 9.773398 11.989305 7.608861 0.000000 10 C 1.318526 1.356297 6.124550 10.821513 0.000000 11 C 2.202711 1.316014 5.755361 11.718503 2.080451 12 C 2.434902 3.585358 3.287477 9.919630 3.462243 13 C 3.212625 4.412423 2.960520 9.977622 4.228649 14 C 4.648254 5.820816 2.465671 10.013752 5.718325 15 C 5.700042 6.886224 3.136597 10.290193 6.731168 16 C 4.954244 6.458875 1.300605 8.866873 6.173874 17 C 6.426329 8.089225 2.300858 7.743879 7.684730 18 C 5.701520 7.599849 1.376120 6.844970 7.008464 19 C 8.845053 11.070716 6.467126 1.158867 9.948459 20 C 6.175040 8.263952 2.455389 5.378910 7.470341 21 C 7.143072 9.194702 3.725381 4.819617 8.395230 22 C 7.890865 10.021651 4.864664 3.500806 9.095975 23 C 7.788660 10.009654 5.071725 2.586678 8.964412 24 C 6.908351 9.160147 4.231001 3.503763 8.101014 25 C 6.047917 8.253924 2.852552 4.823024 7.313227 26 C 3.666688 4.168509 4.417995 11.335184 4.292095 27 C 4.046951 4.522002 5.181523 11.559974 4.496369 28 C 5.021867 4.951595 6.523580 12.887432 5.169338 29 C 5.617358 5.085149 7.186252 13.940730 5.637035 30 C 5.345950 4.762606 6.661578 13.763197 5.468624 31 C 4.422221 4.293344 5.338259 12.521775 4.818342 32 H 2.093362 2.143891 6.849355 10.830947 1.077111 33 H 3.225294 2.145101 6.092640 12.481327 3.138543 34 H 3.441183 5.353397 2.001062 8.161753 4.678465 35 H 5.075270 5.883975 3.315424 10.918079 6.020531 36 H 7.312436 8.950458 3.339673 7.700192 8.550501 37 H 7.507351 9.423860 4.067264 5.621163 8.739595 38 H 8.739371 10.821831 5.822284 3.478931 9.910431 39 H 7.118729 9.376286 4.866747 3.484937 8.244957 40 H 5.548883 7.730734 2.497080 5.636261 6.806192 41 H 3.979534 4.870713 4.937484 10.789141 4.540051 42 H 6.530794 5.772600 8.255028 14.950423 6.406842 43 H 6.101664 5.247177 7.413232 14.648387 6.134201 44 H 3.278208 3.907051 3.767491 10.646642 4.105195 45 H 2.596550 4.192450 2.685316 8.939480 3.798378 46 H 5.619706 7.053532 2.930200 9.537904 6.699497 47 H 6.658083 7.845084 3.443722 10.479577 7.723106 48 H 5.901777 6.797166 4.136760 11.234244 6.777467 11 12 13 14 15 11 C 0.000000 12 C 2.507492 0.000000 13 C 3.426940 1.547503 0.000000 14 C 4.698551 2.530397 1.561129 0.000000 15 C 5.861104 3.896547 2.548969 1.529006 0.000000 16 C 5.369037 2.891657 2.505609 1.499202 2.477742 17 C 7.061196 4.642946 4.775902 3.903956 4.685745 18 C 6.700549 4.260873 4.244028 3.657667 4.329553 19 C 10.726428 8.843492 8.896624 8.886681 9.195256 20 C 7.537187 5.240656 5.257458 4.914581 5.441773 21 C 8.495641 6.283413 6.501580 6.128402 6.734156 22 C 9.452837 7.360930 7.564897 7.319996 7.836866 23 C 9.557505 7.552618 7.597665 7.512106 7.872116 24 C 8.716447 6.711542 6.566843 6.564447 6.804951 25 C 7.673502 5.513235 5.313562 5.206447 5.503896 26 C 3.272107 2.526763 1.516911 2.515673 3.005899 27 C 3.979680 3.630198 2.524335 3.557449 3.574424 28 C 4.563797 4.767140 3.792832 4.698192 4.578838 29 C 4.595424 5.104092 4.332911 5.070867 5.084124 30 C 3.987307 4.385669 3.832032 4.403618 4.703264 31 C 3.276388 3.084967 2.547517 3.130451 3.707535 32 H 3.119893 4.447628 5.127865 6.640190 7.571823 33 H 1.077384 2.827669 3.677451 4.707320 5.882588 34 H 4.652846 2.617254 1.920180 2.505693 3.040653 35 H 4.650623 2.758514 2.158494 1.090114 2.155236 36 H 7.931873 5.585985 5.826704 4.937435 5.690527 37 H 8.646772 6.439070 6.792894 6.298275 7.021397 38 H 10.263926 8.222199 8.525303 8.251437 8.816783 39 H 9.039285 7.172783 6.907048 7.035369 7.137408 40 H 7.155813 5.029503 4.594353 4.575017 4.723053 41 H 4.471115 3.882941 2.718491 3.785193 3.665334 42 H 5.418767 6.151035 5.412202 6.114643 6.041174 43 H 4.457497 5.044655 4.676066 5.090824 5.453517 44 H 2.653066 1.086915 2.180419 2.667933 4.137288 45 H 3.279073 1.087603 2.157068 2.840149 4.205570 46 H 6.161889 4.167622 2.765956 2.155793 1.088097 47 H 6.755828 4.689157 3.499580 2.165697 1.088619 48 H 5.811347 4.236013 2.803073 2.164681 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.425409 0.000000 18 C 2.222775 1.367128 0.000000 19 C 7.717340 6.598694 5.686109 0.000000 20 C 3.586004 2.530526 1.466151 4.220048 0.000000 21 C 4.711683 3.019423 2.496237 3.709493 1.398137 22 C 5.962644 4.395018 3.763842 2.447144 2.416661 23 C 6.306149 5.195538 4.258304 1.427813 2.792237 24 C 5.521382 4.933847 3.752536 2.448202 2.416609 25 C 4.140992 3.756439 2.478202 3.711444 1.397559 26 C 3.835266 6.192558 5.728592 10.280590 6.745022 27 C 4.832324 7.195247 6.543433 10.566938 7.381754 28 C 6.074867 8.472254 7.887049 11.912203 8.757767 29 C 6.521071 8.908567 8.512576 12.927071 9.528912 30 C 5.824398 8.126210 7.909462 12.702173 9.051467 31 C 4.494982 6.773409 6.558168 11.442457 7.717279 32 H 7.039824 8.459063 7.685556 10.041032 7.979467 33 H 5.485209 7.208781 7.030516 11.452465 8.019825 34 H 2.503649 4.249303 3.238410 7.107529 3.831384 35 H 2.116673 4.255869 4.324773 9.777413 5.690271 36 H 3.480403 1.076056 2.205488 6.594701 2.930948 37 H 4.819560 2.726485 2.720139 4.572629 2.154179 38 H 6.850002 5.056390 4.635803 2.664717 3.396908 39 H 6.159558 5.870827 4.619178 2.667142 3.396641 40 H 3.755858 4.023301 2.673797 4.583905 2.142620 41 H 4.855593 7.116031 6.287209 9.838415 6.944579 42 H 7.578585 9.968320 9.584858 13.950859 10.597862 43 H 6.467110 8.670233 8.595820 13.570305 9.808510 44 H 3.050654 4.666865 4.602594 9.546728 5.747199 45 H 2.621850 3.920355 3.444852 7.860524 4.307030 46 H 2.745750 4.790406 4.148550 8.479565 5.022510 47 H 2.700173 4.528972 4.396956 9.376838 5.560222 48 H 3.427233 5.715109 5.378402 10.156591 6.479549 21 22 23 24 25 21 C 0.000000 22 C 1.381194 0.000000 23 C 2.404696 1.398172 0.000000 24 C 2.780672 2.419161 1.396987 0.000000 25 C 2.407824 2.781466 2.405197 1.382456 0.000000 26 C 8.010453 9.054320 9.017915 7.917470 6.705560 27 C 8.711346 9.629392 9.397465 8.181048 7.086237 28 C 10.088228 11.011396 10.762528 9.527828 8.452534 29 C 10.816240 11.836512 11.716785 10.542339 9.389618 30 C 10.267558 11.381447 11.422411 10.346384 9.112515 31 C 8.909757 10.042615 10.138065 9.111308 7.850421 32 H 8.859791 9.423004 9.178453 8.326438 7.691795 33 H 8.965854 10.018745 10.224574 9.407336 8.281596 34 H 5.161867 6.039028 5.864703 4.735518 3.559306 35 H 6.795797 8.059340 8.379485 7.516662 6.144855 36 H 2.916145 4.237657 5.263260 5.278207 4.283545 37 H 1.081002 2.127647 3.379902 3.861484 3.391662 38 H 2.141451 1.080256 2.149756 3.396617 3.861688 39 H 3.860971 3.396955 2.148863 1.080315 2.142152 40 H 3.384470 3.861224 3.385782 2.138434 1.079798 41 H 8.297465 9.103393 8.738237 7.465173 6.468011 42 H 11.891439 12.903202 12.758012 11.564100 10.430513 43 H 10.972645 12.136861 12.263515 11.238027 9.974257 44 H 6.688009 7.863561 8.214863 7.471934 6.225734 45 H 5.276157 6.330556 6.569922 5.821093 4.656970 46 H 6.378094 7.351720 7.219068 6.058829 4.838070 47 H 6.761579 7.902699 8.040243 7.066841 5.765434 48 H 7.788488 8.875650 8.857928 7.737306 6.466795 26 27 28 29 30 26 C 0.000000 27 C 1.390842 0.000000 28 C 2.398655 1.382612 0.000000 29 C 2.816027 2.424465 1.382412 0.000000 30 C 2.437074 2.783414 2.377692 1.387731 0.000000 31 C 1.389658 2.373258 2.711950 2.385199 1.380110 32 H 5.183492 5.182823 5.782354 6.348291 6.342700 33 H 3.340238 4.224860 4.646637 4.370500 3.508223 34 H 3.183017 3.590407 4.972397 5.854282 5.615973 35 H 2.705438 3.936473 4.874056 4.942964 4.030482 36 H 7.235964 8.264004 9.534045 9.935013 9.104291 37 H 8.304180 9.142894 10.501409 11.113262 10.441455 38 H 10.027481 10.649629 12.032230 12.824575 12.320952 39 H 8.147555 8.229579 9.529059 10.638395 10.582130 40 H 5.892465 6.152776 7.500129 8.492511 8.311974 41 H 2.140567 1.078112 2.142557 3.396468 3.861432 42 H 3.895370 3.394929 2.139103 1.079619 2.158967 43 H 3.399962 3.862728 3.372343 2.159775 1.079916 44 H 2.887011 4.182730 5.160534 5.220508 4.249729 45 H 3.444928 4.433607 5.670266 6.125476 5.453000 46 H 3.359190 3.616838 4.722802 5.487924 5.324361 47 H 3.998257 4.617604 5.529447 5.916083 5.449250 48 H 2.664536 3.043432 3.800998 4.218033 3.951751 31 32 33 34 35 31 C 0.000000 32 H 5.784925 0.000000 33 H 2.897888 4.150035 0.000000 34 H 4.418031 5.319478 5.200115 0.000000 35 H 2.795798 7.020207 4.412447 3.510863 0.000000 36 H 7.755269 9.303802 8.052694 5.284454 5.196720 37 H 9.066062 9.275635 9.017885 5.699291 6.814718 38 H 10.967967 10.217499 10.811851 7.063288 8.930251 39 H 9.418707 8.366640 9.793636 5.001681 8.048077 40 H 7.106855 7.202923 7.770163 2.753702 5.593358 41 H 3.357589 5.080156 4.917398 3.149792 4.415068 42 H 3.376613 7.039588 5.143385 6.903033 5.941013 43 H 2.128565 7.028478 3.755590 6.533559 4.520534 44 H 2.960268 5.149506 2.562770 3.526833 2.457738 45 H 4.132077 4.662043 3.720873 2.376760 3.251341 46 H 4.351166 7.430383 6.361100 2.581162 3.053565 47 H 4.501219 8.586114 6.690166 3.872757 2.513859 48 H 3.199964 7.619242 5.749624 3.675959 2.478452 36 37 38 39 40 36 H 0.000000 37 H 2.283539 0.000000 38 H 4.694991 2.453449 0.000000 39 H 6.291103 4.941749 4.287088 0.000000 40 H 4.752815 4.282704 4.941461 2.469767 0.000000 41 H 8.189368 8.841165 10.147756 7.409367 5.483233 42 H 10.990032 12.191765 13.895907 11.621807 9.513988 43 H 9.595155 11.060915 13.042068 11.528024 9.220003 44 H 5.530425 6.675746 8.660026 8.024392 5.823754 45 H 4.820584 5.442183 7.169080 6.361016 4.323243 46 H 5.807044 6.822090 8.376484 6.278638 3.953161 47 H 5.430814 6.960000 8.834560 7.472872 5.096786 48 H 6.718923 8.081144 9.867299 7.989618 5.618371 41 42 43 44 45 41 H 0.000000 42 H 4.275929 0.000000 43 H 4.940800 2.519933 0.000000 44 H 4.640669 6.229935 4.702390 0.000000 45 H 4.474393 7.182396 6.118840 1.768791 0.000000 46 H 3.382033 6.440502 6.187218 4.648653 4.319713 47 H 4.731609 6.820511 6.074856 4.775410 4.899777 48 H 3.324446 5.108104 4.707141 4.427837 4.770882 46 47 48 46 H 0.000000 47 H 1.770494 0.000000 48 H 1.767593 1.767883 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393424 0.0703519 0.0656439 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.7056054723 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.6657829220 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65150.chk" B after Tr= 0.000004 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= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 3563 3314. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3124 416. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54787844 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 -0.000000335 0.000000531 -0.000000602 2 9 0.000000971 0.000001065 0.000000258 3 9 0.000001005 0.000000762 0.000000458 4 8 0.000000095 0.000000012 0.000000080 5 7 0.000000758 -0.000000078 0.000000715 6 7 0.000000647 -0.000000466 0.000000887 7 7 0.000001263 -0.000000157 0.000001251 8 7 -0.000000470 -0.000000034 -0.000000355 9 7 -0.000002076 -0.000002303 -0.000000498 10 6 0.000000979 -0.000000583 0.000001240 11 6 0.000001133 0.000000104 0.000001001 12 6 0.000000467 0.000000117 0.000000367 13 6 0.000000345 0.000000361 0.000000108 14 6 0.000000117 0.000000634 -0.000000289 15 6 -0.000000048 0.000000822 -0.000000569 16 6 -0.000000184 0.000000340 -0.000000381 17 6 -0.000000643 0.000000017 -0.000000637 18 6 -0.000000698 -0.000000224 -0.000000569 19 6 -0.000002066 -0.000001801 -0.000000711 20 6 -0.000001020 -0.000000662 -0.000000547 21 6 -0.000001207 -0.000000947 -0.000000536 22 6 -0.000001397 -0.000001397 -0.000000619 23 6 -0.000001549 -0.000001525 -0.000000497 24 6 -0.000001386 -0.000001263 -0.000000330 25 6 -0.000001037 -0.000000875 -0.000000428 26 6 0.000000692 0.000000622 0.000000231 27 6 0.000000689 0.000000565 0.000000283 28 6 0.000000998 0.000000838 0.000000403 29 6 0.000001306 0.000001177 0.000000470 30 6 0.000001293 0.000001260 0.000000402 31 6 0.000000991 0.000000979 0.000000289 32 1 0.000000995 -0.000000818 0.000001401 33 1 0.000001297 0.000000417 0.000000926 34 1 -0.000000136 -0.000000137 -0.000000042 35 1 0.000000302 0.000000904 -0.000000269 36 1 -0.000000869 -0.000000036 -0.000000746 37 1 -0.000001212 -0.000000787 -0.000000612 38 1 -0.000001707 -0.000001517 -0.000000662 39 1 -0.000001441 -0.000001370 -0.000000423 40 1 -0.000000910 -0.000000649 -0.000000418 41 1 0.000000457 0.000000300 0.000000237 42 1 0.000001540 0.000001386 0.000000560 43 1 0.000001520 0.000001519 0.000000460 44 1 0.000000618 0.000000365 0.000000333 45 1 0.000000223 -0.000000133 0.000000274 46 1 -0.000000255 0.000000579 -0.000000576 47 1 -0.000000229 0.000001028 -0.000000831 48 1 0.000000172 0.000001059 -0.000000487 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002303 RMS 0.000000860 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000248 RMS 0.000000028 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= 3.41D-11 DEPred=-6.49D-12 R=-5.25D+00 Trust test=-5.25D+00 RLast= 2.74D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00173 0.00196 0.00310 0.00371 0.00691 Eigenvalues --- 0.00860 0.01142 0.01376 0.01700 0.01776 Eigenvalues --- 0.01839 0.01878 0.01945 0.02113 0.02127 Eigenvalues --- 0.02183 0.02194 0.02222 0.02231 0.02237 Eigenvalues --- 0.02247 0.02257 0.02267 0.02281 0.02296 Eigenvalues --- 0.02310 0.02319 0.02320 0.02335 0.02404 Eigenvalues --- 0.02503 0.02589 0.02658 0.03770 0.04565 Eigenvalues --- 0.04861 0.05001 0.05392 0.05463 0.05590 Eigenvalues --- 0.05706 0.06019 0.06601 0.06758 0.07133 Eigenvalues --- 0.07617 0.08081 0.08322 0.09526 0.12798 Eigenvalues --- 0.15292 0.15551 0.15887 0.15922 0.15996 Eigenvalues --- 0.16001 0.16001 0.16003 0.16006 0.16021 Eigenvalues --- 0.16031 0.16130 0.16233 0.16700 0.17182 Eigenvalues --- 0.19021 0.19625 0.20968 0.22059 0.22245 Eigenvalues --- 0.22712 0.23006 0.23139 0.23777 0.24111 Eigenvalues --- 0.24488 0.24647 0.24897 0.25001 0.25008 Eigenvalues --- 0.25607 0.25786 0.26023 0.26425 0.27438 Eigenvalues --- 0.29720 0.29863 0.30634 0.30965 0.32535 Eigenvalues --- 0.33769 0.34294 0.34803 0.34988 0.35047 Eigenvalues --- 0.35136 0.35329 0.35526 0.35894 0.35955 Eigenvalues --- 0.35992 0.36022 0.36034 0.36084 0.36179 Eigenvalues --- 0.36504 0.36575 0.36637 0.37341 0.38356 Eigenvalues --- 0.39233 0.41306 0.41933 0.42929 0.43212 Eigenvalues --- 0.43499 0.44250 0.46140 0.46472 0.47200 Eigenvalues --- 0.47266 0.47540 0.48007 0.48353 0.48635 Eigenvalues --- 0.48856 0.50051 0.51082 0.52332 0.52822 Eigenvalues --- 0.53079 0.53695 0.54955 0.56202 0.60955 Eigenvalues --- 0.64658 0.68365 1.29424 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 262 261 260 259 258 257 256 255 254 253 RFO step: Lambda=-1.08570112D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72891030D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002689 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27545 0.00000 0.00000 0.00000 0.00000 3.27545 R2 3.23734 0.00000 0.00000 -0.00000 -0.00000 3.23734 R3 2.56532 0.00000 0.00000 0.00000 0.00000 2.56532 R4 2.53478 -0.00000 0.00000 -0.00000 -0.00000 2.53478 R5 2.65006 -0.00000 0.00000 -0.00000 -0.00000 2.65006 R6 1.83392 -0.00000 0.00000 -0.00000 -0.00000 1.83392 R7 2.54775 0.00000 0.00000 -0.00000 -0.00000 2.54774 R8 2.54093 -0.00000 0.00000 0.00000 0.00000 2.54093 R9 2.72097 0.00000 0.00000 -0.00000 -0.00000 2.72097 R10 2.49165 -0.00000 0.00000 0.00000 0.00000 2.49165 R11 2.56303 0.00000 0.00000 0.00000 0.00000 2.56303 R12 2.48691 -0.00000 0.00000 -0.00000 -0.00000 2.48691 R13 2.45779 -0.00000 0.00000 -0.00000 -0.00000 2.45779 R14 2.60049 -0.00000 0.00000 0.00000 0.00000 2.60049 R15 2.18994 0.00000 0.00000 0.00000 0.00000 2.18994 R16 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R17 2.03596 -0.00000 0.00000 -0.00000 -0.00000 2.03596 R18 2.92436 -0.00000 0.00000 0.00000 0.00000 2.92436 R19 2.05397 -0.00000 0.00000 -0.00000 -0.00000 2.05397 R20 2.05527 -0.00000 0.00000 -0.00000 -0.00000 2.05527 R21 2.95011 0.00000 0.00000 -0.00000 -0.00000 2.95011 R22 2.86655 -0.00000 0.00000 0.00000 0.00000 2.86655 R23 2.88940 0.00000 0.00000 0.00000 0.00000 2.88940 R24 2.83308 0.00000 0.00000 0.00000 0.00000 2.83308 R25 2.06002 0.00000 0.00000 0.00000 0.00000 2.06002 R26 2.05621 -0.00000 0.00000 0.00000 0.00000 2.05621 R27 2.05719 0.00000 0.00000 0.00000 0.00000 2.05719 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58350 -0.00000 0.00000 0.00000 0.00000 2.58350 R30 2.03345 0.00000 0.00000 -0.00000 -0.00000 2.03345 R31 2.77062 -0.00000 0.00000 0.00000 0.00000 2.77062 R32 2.69818 -0.00000 0.00000 -0.00000 -0.00000 2.69818 R33 2.64210 -0.00000 0.00000 0.00000 0.00000 2.64210 R34 2.64100 -0.00000 0.00000 -0.00000 -0.00000 2.64100 R35 2.61008 -0.00000 0.00000 -0.00000 -0.00000 2.61008 R36 2.04280 0.00000 0.00000 -0.00000 -0.00000 2.04280 R37 2.64216 -0.00000 0.00000 -0.00000 -0.00000 2.64216 R38 2.04139 -0.00000 0.00000 -0.00000 -0.00000 2.04139 R39 2.63992 -0.00000 0.00000 -0.00000 -0.00000 2.63992 R40 2.61246 -0.00000 0.00000 -0.00000 -0.00000 2.61246 R41 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R42 2.04052 -0.00000 0.00000 -0.00000 -0.00000 2.04052 R43 2.62831 -0.00000 0.00000 0.00000 0.00000 2.62831 R44 2.62607 0.00000 0.00000 -0.00000 -0.00000 2.62607 R45 2.61276 -0.00000 0.00000 -0.00000 -0.00000 2.61276 R46 2.03734 -0.00000 0.00000 -0.00000 -0.00000 2.03734 R47 2.61238 -0.00000 0.00000 0.00000 0.00000 2.61238 R48 2.62243 -0.00000 0.00000 -0.00000 -0.00000 2.62243 R49 2.04018 -0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60803 0.00000 0.00000 0.00000 0.00000 2.60803 R51 2.04075 0.00000 0.00000 -0.00000 -0.00000 2.04075 A1 1.56128 -0.00000 0.00000 -0.00000 -0.00000 1.56128 A2 1.86094 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 -0.01415 D103 -0.00351 -0.00000 0.00000 0.00000 0.00000 -0.00351 D104 3.13152 0.00000 0.00000 0.00000 0.00000 3.13152 D105 0.03077 0.00000 0.00000 0.00000 0.00000 0.03078 D106 -3.13430 0.00000 0.00000 0.00000 0.00000 -3.13430 D107 -3.11498 0.00000 0.00000 -0.00000 -0.00000 -3.11499 D108 0.00313 -0.00000 0.00000 -0.00000 -0.00000 0.00313 D109 -3.14026 0.00000 0.00000 0.00000 0.00000 -3.14026 D110 -0.00066 0.00000 0.00000 -0.00000 -0.00000 -0.00066 D111 0.00795 -0.00000 0.00000 -0.00000 -0.00000 0.00795 D112 -3.13564 -0.00000 0.00000 -0.00000 -0.00000 -3.13564 D113 -3.13826 -0.00000 0.00000 -0.00000 -0.00000 -3.13826 D114 -0.00363 -0.00000 0.00000 -0.00000 -0.00000 -0.00363 D115 0.00534 -0.00000 0.00000 0.00000 0.00000 0.00534 D116 3.13996 -0.00000 0.00000 0.00000 0.00000 3.13996 D117 -0.00564 -0.00000 0.00000 -0.00000 -0.00000 -0.00564 D118 3.13151 -0.00000 0.00000 0.00000 0.00000 3.13151 D119 -3.14016 -0.00000 0.00000 -0.00000 -0.00000 -3.14016 D120 -0.00302 -0.00000 0.00000 0.00000 0.00000 -0.00302 D121 3.11986 0.00000 0.00000 0.00000 0.00000 3.11986 D122 0.00151 0.00000 0.00000 0.00000 0.00000 0.00151 D123 -0.01739 0.00000 0.00000 0.00000 0.00000 -0.01739 D124 -3.13574 0.00000 0.00000 0.00000 0.00000 -3.13574 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=-6.358695D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901160 8.086268 6.690731 2 9 0 -1.728362 11.014394 3.034135 3 9 0 2.309217 9.219927 -0.088464 4 8 0 1.183019 8.321552 4.465786 5 7 0 1.082118 11.276526 4.991509 6 7 0 2.353315 11.065650 5.388063 7 7 0 2.189136 12.999824 4.228905 8 7 0 -0.473193 7.322547 6.508633 9 7 0 3.562770 4.013022 12.045132 10 6 0 2.973068 12.125768 4.907890 11 6 0 1.006486 12.426890 4.299480 12 6 0 0.044197 10.308587 5.234527 13 6 0 0.064048 9.132850 4.228538 14 6 0 -1.251574 8.307425 4.386447 15 6 0 -1.243553 7.077590 3.477986 16 6 0 -1.419513 7.883125 5.814513 17 6 0 -2.169799 7.365881 8.062209 18 6 0 -0.873574 7.026027 7.791395 19 6 0 2.812870 4.525996 11.325771 20 6 0 0.072003 6.389153 8.713282 21 6 0 -0.186758 6.321705 10.085609 22 6 0 0.705699 5.710446 10.944433 23 6 0 1.886745 5.156839 10.440910 24 6 0 2.159089 5.225071 9.072428 25 6 0 1.257305 5.835989 8.221105 26 6 0 0.181198 9.636754 2.802572 27 6 0 1.215621 9.197564 1.983107 28 6 0 1.303572 9.659250 0.682828 29 6 0 0.394434 10.553034 0.148336 30 6 0 -0.638784 11.002668 0.958327 31 6 0 -0.723224 10.538861 2.255423 32 1 0 4.028643 12.277089 5.059649 33 1 0 0.081402 12.794391 3.887268 34 1 0 1.035044 7.887695 5.321170 35 1 0 -2.084297 8.956787 4.115803 36 1 0 -2.728260 7.215751 8.969667 37 1 0 -1.085774 6.764755 10.490630 38 1 0 0.501005 5.664346 12.004117 39 1 0 3.072654 4.797777 8.685260 40 1 0 1.460770 5.884282 7.161750 41 1 0 1.945475 8.504553 2.369595 42 1 0 0.500674 10.889582 -0.871970 43 1 0 -1.373824 11.707999 0.599939 44 1 0 -0.910507 10.826679 5.195706 45 1 0 0.187965 9.910932 6.236565 46 1 0 -0.384000 6.452766 3.711910 47 1 0 -2.151534 6.493608 3.618082 48 1 0 -1.181212 7.376841 2.433268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829086 0.000000 3 F 8.625004 5.410432 0.000000 4 O 4.656850 4.216297 4.776672 0.000000 5 N 5.378811 3.434942 5.616182 3.003071 0.000000 6 N 6.179253 4.712080 5.779359 3.122541 1.348209 7 N 7.490977 4.551505 5.739487 4.791097 2.185591 8 N 2.551755 5.222769 7.406993 2.813232 4.511608 9 N 9.329701 12.578288 13.263008 9.037318 10.424284 10 C 7.348649 5.181655 5.817917 4.227504 2.074583 11 C 6.311004 3.328008 5.588897 4.112496 1.344604 12 C 3.966656 2.912362 5.886402 2.415821 1.439876 13 C 3.993769 2.859989 4.866710 1.402351 2.492777 14 C 2.842494 3.063291 5.791089 2.435926 3.824628 15 C 3.753241 3.991299 5.470955 2.900249 5.032948 16 C 1.733293 4.198896 7.108840 2.963857 4.295423 17 C 1.713126 6.228005 9.483277 5.008887 5.941154 18 C 2.539031 6.266518 8.776989 4.119179 5.452599 19 C 8.173694 11.466181 12.351980 8.007624 9.417432 20 C 3.976255 7.542338 9.512578 4.796847 6.225619 21 C 4.691147 8.609364 10.869284 6.120301 7.218736 22 C 6.062009 9.830022 11.688137 7.001326 8.158446 23 C 6.750513 10.111392 11.294020 6.797995 8.233709 24 C 6.282121 9.224397 9.995166 5.635783 7.377931 25 C 4.969772 7.914211 9.033631 4.503993 6.329330 26 C 5.198337 2.365994 3.613904 2.345140 2.879576 27 C 6.351739 3.615600 2.342618 2.632899 3.659288 28 C 7.499930 4.069114 1.341349 4.014318 4.607533 29 C 7.729735 3.612056 2.345132 4.923592 4.944965 30 C 6.817932 2.344418 3.600646 4.775942 4.393525 31 C 5.516391 1.357507 4.053282 3.665505 3.359997 32 H 8.261089 6.232192 6.229425 4.908821 3.112520 33 H 6.238710 2.677961 5.791925 4.642686 2.127133 34 H 4.172390 4.758485 5.715111 0.970468 3.405153 35 H 2.838190 2.351689 6.086713 3.346844 4.021721 36 H 2.445658 7.117585 10.556639 6.066781 6.843582 37 H 4.413758 8.606490 11.378535 6.623427 7.436139 38 H 6.758143 10.679591 12.733510 8.021989 9.000607 39 H 7.104841 9.676326 9.854769 5.813060 7.718822 40 H 4.908873 7.316134 8.025708 3.644948 5.824913 41 H 6.506693 4.498666 2.585754 2.238045 3.911989 42 H 8.753599 4.499093 2.583111 5.962552 5.904930 43 H 7.248961 2.555797 4.497688 5.740231 5.050120 44 H 3.702384 2.318731 6.393022 3.345340 2.052953 45 H 3.616402 3.891722 6.706951 2.579131 2.052930 46 H 4.228215 4.803658 5.417881 2.552692 5.201494 47 H 3.541140 4.577944 6.408557 3.896052 5.934569 48 H 4.646235 3.727225 4.683929 3.257790 5.184091 6 7 8 9 10 6 N 0.000000 7 N 2.260892 0.000000 8 N 4.822411 6.672078 0.000000 9 N 9.773377 11.989281 7.608861 0.000000 10 C 1.318526 1.356297 6.124543 10.821489 0.000000 11 C 2.202711 1.316014 5.755356 11.718484 2.080451 12 C 2.434902 3.585358 3.287473 9.919619 3.462243 13 C 3.212625 4.412424 2.960517 9.977617 4.228649 14 C 4.648254 5.820817 2.465672 10.013753 5.718325 15 C 5.700042 6.886224 3.136603 10.290204 6.731168 16 C 4.954246 6.458878 1.300604 8.866873 6.173876 17 C 6.426345 8.089243 2.300858 7.743880 7.684747 18 C 5.701524 7.599854 1.376120 6.844970 7.008468 19 C 8.845034 11.070696 6.467126 1.158867 9.948437 20 C 6.175037 8.263949 2.455389 5.378910 7.470337 21 C 7.143103 9.194733 3.725384 4.819616 8.395262 22 C 7.890886 10.021673 4.864666 3.500805 9.095998 23 C 7.788645 10.009638 5.071725 2.586678 8.964396 24 C 6.908301 9.160098 4.230999 3.503762 8.100961 25 C 6.047868 8.253877 2.852549 4.823023 7.313177 26 C 3.666688 4.168510 4.417994 11.335179 4.292096 27 C 4.046952 4.522004 5.181522 11.559971 4.496371 28 C 5.021869 4.951598 6.523579 12.887428 5.169340 29 C 5.617360 5.085152 7.186251 13.940726 5.637038 30 C 5.345951 4.762609 6.661577 13.763191 5.468626 31 C 4.422221 4.293345 5.338258 12.521770 4.818343 32 H 2.093362 2.143891 6.849348 10.830919 1.077111 33 H 3.225294 2.145101 6.092636 12.481310 3.138543 34 H 3.441179 5.353394 2.001060 8.161749 4.678461 35 H 5.075269 5.883976 3.315424 10.918078 6.020530 36 H 7.312456 8.950480 3.339673 7.700195 8.550522 37 H 7.507411 9.423923 4.067270 5.621162 8.739660 38 H 8.739411 10.821873 5.822287 3.478930 9.910475 39 H 7.118650 9.376208 4.866744 3.484938 8.244871 40 H 5.548799 7.730655 2.497074 5.636260 6.806106 41 H 3.979535 4.870715 4.937482 10.789138 4.540054 42 H 6.530796 5.772603 8.255027 14.950419 6.406845 43 H 6.101665 5.247180 7.413231 14.648381 6.134203 44 H 3.278208 3.907051 3.767488 10.646631 4.105195 45 H 2.596550 4.192450 2.685310 8.939468 3.798378 46 H 5.619705 7.053529 2.930211 9.537921 6.699494 47 H 6.658083 7.845085 3.443727 10.479587 7.723106 48 H 5.901780 6.797168 4.136767 11.234258 6.777470 11 12 13 14 15 11 C 0.000000 12 C 2.507493 0.000000 13 C 3.426940 1.547503 0.000000 14 C 4.698552 2.530397 1.561129 0.000000 15 C 5.861104 3.896547 2.548969 1.529006 0.000000 16 C 5.369040 2.891660 2.505610 1.499202 2.477742 17 C 7.061213 4.642961 4.775908 3.903956 4.685738 18 C 6.700554 4.260878 4.244030 3.657668 4.329554 19 C 10.726411 8.843481 8.896620 8.886682 9.195266 20 C 7.537185 5.240656 5.257458 4.914582 5.441778 21 C 8.495669 6.283436 6.501594 6.128406 6.734156 22 C 9.452856 7.360945 7.564907 7.320000 7.836868 23 C 9.557492 7.552610 7.597662 7.512107 7.872125 24 C 8.716405 6.711512 6.566826 6.564445 6.804967 25 C 7.673462 5.513204 5.313544 5.206445 5.503911 26 C 3.272108 2.526763 1.516911 2.515672 3.005898 27 C 3.979682 3.630198 2.524335 3.557448 3.574422 28 C 4.563800 4.767141 3.792832 4.698191 4.578835 29 C 4.595426 5.104092 4.332911 5.070866 5.084121 30 C 3.987308 4.385669 3.832032 4.403618 4.703262 31 C 3.276389 3.084967 2.547518 3.130451 3.707533 32 H 3.119893 4.447628 5.127865 6.640190 7.571823 33 H 1.077384 2.827669 3.677451 4.707321 5.882588 34 H 4.652844 2.617252 1.920180 2.505694 3.040658 35 H 4.650623 2.758513 2.158494 1.090114 2.155236 36 H 7.931894 5.586002 5.826711 4.937434 5.690519 37 H 8.646830 6.439115 6.792921 6.298284 7.021391 38 H 10.263963 8.222226 8.525320 8.251442 8.816782 39 H 9.039218 7.172736 6.907021 7.035365 7.137429 40 H 7.155744 5.029448 4.594318 4.575012 4.723078 41 H 4.471117 3.882942 2.718491 3.785191 3.665332 42 H 5.418769 6.151035 5.412202 6.114643 6.041170 43 H 4.457498 5.044655 4.676066 5.090824 5.453514 44 H 2.653066 1.086915 2.180420 2.667933 4.137288 45 H 3.279073 1.087603 2.157068 2.840149 4.205572 46 H 6.161886 4.167622 2.765954 2.155793 1.088097 47 H 6.755829 4.689157 3.499580 2.165697 1.088619 48 H 5.811348 4.236014 2.803076 2.164681 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.425409 0.000000 18 C 2.222775 1.367128 0.000000 19 C 7.717340 6.598695 5.686109 0.000000 20 C 3.586005 2.530527 1.466151 4.220048 0.000000 21 C 4.711685 3.019421 2.496238 3.709493 1.398137 22 C 5.962646 4.395017 3.763842 2.447143 2.416661 23 C 6.306150 5.195540 4.258304 1.427813 2.792237 24 C 5.521381 4.933850 3.752537 2.448201 2.416610 25 C 4.140991 3.756443 2.478203 3.711443 1.397559 26 C 3.835267 6.192562 5.728594 10.280586 6.745022 27 C 4.832323 7.195249 6.543433 10.566935 7.381754 28 C 6.074866 8.472256 7.887050 11.912200 8.757767 29 C 6.521072 8.908570 8.512577 12.927067 9.528912 30 C 5.824399 8.126215 7.909464 12.702168 9.051467 31 C 4.494983 6.773415 6.558170 11.442452 7.717280 32 H 7.039825 8.459079 7.685560 10.041007 7.979463 33 H 5.485212 7.208798 7.030520 11.452449 8.019824 34 H 2.503649 4.249307 3.238412 7.107525 3.831384 35 H 2.116673 4.255868 4.324773 9.777412 5.690271 36 H 3.480403 1.076056 2.205488 6.594704 2.930950 37 H 4.819565 2.726480 2.720140 4.572628 2.154180 38 H 6.850005 5.056387 4.635803 2.664716 3.396908 39 H 6.159555 5.870831 4.619178 2.667142 3.396641 40 H 3.755855 4.023306 2.673798 4.583905 2.142620 41 H 4.855592 7.116032 6.287209 9.838413 6.944579 42 H 7.578585 9.968323 9.584859 13.950855 10.597862 43 H 6.467111 8.670239 8.595822 13.570300 9.808510 44 H 3.050659 4.666881 4.602599 9.546718 5.747199 45 H 2.621853 3.920372 3.444857 7.860513 4.307029 46 H 2.745752 4.790403 4.148555 8.479581 5.022520 47 H 2.700171 4.528958 4.396953 9.376848 5.560224 48 H 3.427233 5.715103 5.378404 10.156604 6.479556 21 22 23 24 25 21 C 0.000000 22 C 1.381194 0.000000 23 C 2.404696 1.398172 0.000000 24 C 2.780672 2.419160 1.396986 0.000000 25 C 2.407823 2.781465 2.405197 1.382456 0.000000 26 C 8.010466 9.054330 9.017912 7.917455 6.705544 27 C 8.711359 9.629402 9.397462 8.181033 7.086222 28 C 10.088240 11.011406 10.762526 9.527814 8.452519 29 C 10.816252 11.836522 11.716782 10.542325 9.389603 30 C 10.267571 11.381457 11.422408 10.346369 9.112501 31 C 8.909771 10.042625 10.138062 9.111293 7.850405 32 H 8.859824 9.423027 9.178435 8.326379 7.691741 33 H 8.965880 10.018763 10.224563 9.407299 8.281561 34 H 5.161880 6.039038 5.864701 4.735502 3.559287 35 H 6.795800 8.059343 8.379484 7.516659 6.144851 36 H 2.916141 4.237655 5.263263 5.278214 4.283552 37 H 1.081002 2.127646 3.379901 3.861484 3.391662 38 H 2.141450 1.080256 2.149756 3.396616 3.861687 39 H 3.860971 3.396955 2.148863 1.080315 2.142152 40 H 3.384470 3.861223 3.385782 2.138433 1.079797 41 H 8.297476 9.103402 8.738236 7.465159 6.467996 42 H 11.891451 12.903212 12.758009 11.564086 10.430499 43 H 10.972658 12.136870 12.263512 11.238011 9.974243 44 H 6.688030 7.863576 8.214856 7.471908 6.225707 45 H 5.276182 6.330572 6.569913 5.821060 4.656935 46 H 6.378097 7.351727 7.219083 6.058852 4.838093 47 H 6.761568 7.902693 8.040251 7.066862 5.765455 48 H 7.788489 8.875654 8.857940 7.737322 6.466811 26 27 28 29 30 26 C 0.000000 27 C 1.390842 0.000000 28 C 2.398656 1.382612 0.000000 29 C 2.816027 2.424465 1.382412 0.000000 30 C 2.437074 2.783414 2.377692 1.387731 0.000000 31 C 1.389658 2.373258 2.711950 2.385199 1.380110 32 H 5.183493 5.182825 5.782358 6.348294 6.342702 33 H 3.340239 4.224861 4.646639 4.370502 3.508224 34 H 3.183016 3.590408 4.972397 5.854282 5.615973 35 H 2.705438 3.936474 4.874057 4.942965 4.030483 36 H 7.235969 8.264006 9.534047 9.935016 9.104297 37 H 8.304206 9.142917 10.501432 11.113286 10.441481 38 H 10.027498 10.649645 12.032246 12.824592 12.320969 39 H 8.147529 8.229554 9.529034 10.638370 10.582104 40 H 5.892434 6.152746 7.500102 8.492484 8.311947 41 H 2.140567 1.078112 2.142557 3.396468 3.861432 42 H 3.895370 3.394929 2.139103 1.079619 2.158967 43 H 3.399962 3.862727 3.372343 2.159775 1.079916 44 H 2.887011 4.182730 5.160534 5.220508 4.249728 45 H 3.444928 4.433608 5.670267 6.125476 5.453000 46 H 3.359184 3.616830 4.722793 5.487915 5.324353 47 H 3.998257 4.617602 5.529445 5.916082 5.449251 48 H 2.664536 3.043433 3.800998 4.218030 3.951747 31 32 33 34 35 31 C 0.000000 32 H 5.784926 0.000000 33 H 2.897889 4.150035 0.000000 34 H 4.418030 5.319474 5.200113 0.000000 35 H 2.795799 7.020206 4.412448 3.510863 0.000000 36 H 7.755276 9.303823 8.052714 5.284458 5.196719 37 H 9.066089 9.275702 9.017938 5.699315 6.814725 38 H 10.967984 10.217545 10.811884 7.063304 8.930255 39 H 9.418680 8.366545 9.793577 5.001655 8.048071 40 H 7.106827 7.202831 7.770103 2.753660 5.593352 41 H 3.357589 5.080158 4.917399 3.149792 4.415068 42 H 3.376613 7.039591 5.143387 6.903033 5.941014 43 H 2.128566 7.028480 3.755592 6.533559 4.520535 44 H 2.960267 5.149506 2.562769 3.526831 2.457737 45 H 4.132077 4.662042 3.720873 2.376758 3.251339 46 H 4.351160 7.430380 6.361097 2.581167 3.053565 47 H 4.501220 8.586114 6.690167 3.872760 2.513860 48 H 3.199961 7.619245 5.749623 3.675967 2.478450 36 37 38 39 40 36 H 0.000000 37 H 2.283525 0.000000 38 H 4.694986 2.453448 0.000000 39 H 6.291111 4.941749 4.287088 0.000000 40 H 4.752825 4.282705 4.941460 2.469766 0.000000 41 H 8.189369 8.841187 10.147772 7.409341 5.483202 42 H 10.990035 12.191789 13.895924 11.621782 9.513962 43 H 9.595162 11.060941 13.042086 11.527999 9.219977 44 H 5.530443 6.675790 8.660052 8.024351 5.823708 45 H 4.820603 5.442234 7.169110 6.360965 4.323182 46 H 5.807040 6.822088 8.376487 6.278667 3.953195 47 H 5.430798 6.959977 8.834547 7.472903 5.096823 48 H 6.718915 8.081141 9.867301 7.989640 5.618393 41 42 43 44 45 41 H 0.000000 42 H 4.275928 0.000000 43 H 4.940800 2.519933 0.000000 44 H 4.640669 6.229935 4.702390 0.000000 45 H 4.474394 7.182397 6.118840 1.768791 0.000000 46 H 3.382025 6.440492 6.187211 4.648653 4.319715 47 H 4.731607 6.820511 6.074857 4.775411 4.899777 48 H 3.324449 5.108101 4.707136 4.427836 4.770884 46 47 48 46 H 0.000000 47 H 1.770494 0.000000 48 H 1.767593 1.767883 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393421 0.0703520 0.0656438 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.7055064922 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.6656839458 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65150.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= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3563 3314. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 2914 2696. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54787844 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 -0.000000196 0.000000482 -0.000000544 2 9 0.000001001 0.000001038 0.000000241 3 9 0.000001042 0.000000752 0.000000432 4 8 0.000000139 -0.000000023 0.000000097 5 7 0.000000614 0.000000030 0.000000762 6 7 0.000000756 -0.000000542 0.000000850 7 7 0.000001324 -0.000000240 0.000001305 8 7 -0.000000413 -0.000000023 -0.000000525 9 7 -0.000002119 -0.000002242 -0.000000541 10 6 0.000000955 -0.000000439 0.000001206 11 6 0.000001142 0.000000031 0.000000972 12 6 0.000000481 0.000000051 0.000000326 13 6 0.000000292 0.000000457 0.000000096 14 6 0.000000129 0.000000618 -0.000000297 15 6 -0.000000062 0.000000869 -0.000000516 16 6 -0.000000292 0.000000370 -0.000000455 17 6 -0.000000775 0.000000086 -0.000000638 18 6 -0.000000811 -0.000000246 -0.000000418 19 6 -0.000001847 -0.000002023 -0.000000509 20 6 -0.000001013 -0.000000678 -0.000000468 21 6 -0.000001266 -0.000000885 -0.000000560 22 6 -0.000001517 -0.000001311 -0.000000583 23 6 -0.000001576 -0.000001489 -0.000000454 24 6 -0.000001366 -0.000001274 -0.000000504 25 6 -0.000001053 -0.000000887 -0.000000502 26 6 0.000000697 0.000000624 0.000000210 27 6 0.000000702 0.000000544 0.000000302 28 6 0.000000944 0.000000868 0.000000409 29 6 0.000001324 0.000001181 0.000000450 30 6 0.000001283 0.000001239 0.000000450 31 6 0.000000941 0.000001018 0.000000284 32 1 0.000000979 -0.000000829 0.000001413 33 1 0.000001296 0.000000442 0.000000917 34 1 -0.000000136 -0.000000132 -0.000000048 35 1 0.000000314 0.000000886 -0.000000263 36 1 -0.000000816 -0.000000050 -0.000000755 37 1 -0.000001183 -0.000000755 -0.000000625 38 1 -0.000001686 -0.000001504 -0.000000613 39 1 -0.000001400 -0.000001422 -0.000000429 40 1 -0.000000922 -0.000000663 -0.000000461 41 1 0.000000469 0.000000304 0.000000248 42 1 0.000001545 0.000001385 0.000000559 43 1 0.000001518 0.000001516 0.000000466 44 1 0.000000608 0.000000365 0.000000319 45 1 0.000000231 -0.000000142 0.000000308 46 1 -0.000000249 0.000000561 -0.000000583 47 1 -0.000000227 0.000001035 -0.000000836 48 1 0.000000196 0.000001046 -0.000000495 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002242 RMS 0.000000860 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 0.000000030 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= -2.46D-11 DEPred=-6.36D-12 R= 3.86D+00 Trust test= 3.86D+00 RLast= 7.61D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00173 0.00196 0.00310 0.00371 0.00691 Eigenvalues --- 0.00860 0.01142 0.01376 0.01700 0.01776 Eigenvalues --- 0.01839 0.01878 0.01945 0.02113 0.02127 Eigenvalues --- 0.02183 0.02194 0.02222 0.02231 0.02237 Eigenvalues --- 0.02247 0.02257 0.02267 0.02281 0.02296 Eigenvalues --- 0.02310 0.02319 0.02320 0.02335 0.02404 Eigenvalues --- 0.02503 0.02589 0.02658 0.03770 0.04565 Eigenvalues --- 0.04861 0.05001 0.05392 0.05463 0.05590 Eigenvalues --- 0.05706 0.06019 0.06601 0.06758 0.07133 Eigenvalues --- 0.07617 0.08081 0.08322 0.09526 0.12798 Eigenvalues --- 0.15292 0.15551 0.15887 0.15922 0.15996 Eigenvalues --- 0.16001 0.16001 0.16003 0.16006 0.16021 Eigenvalues --- 0.16031 0.16130 0.16233 0.16700 0.17182 Eigenvalues --- 0.19021 0.19625 0.20968 0.22059 0.22245 Eigenvalues --- 0.22712 0.23006 0.23139 0.23777 0.24111 Eigenvalues --- 0.24488 0.24647 0.24897 0.25001 0.25008 Eigenvalues --- 0.25607 0.25786 0.26023 0.26425 0.27438 Eigenvalues --- 0.29720 0.29863 0.30634 0.30965 0.32535 Eigenvalues --- 0.33769 0.34294 0.34803 0.34988 0.35047 Eigenvalues --- 0.35136 0.35329 0.35526 0.35894 0.35955 Eigenvalues --- 0.35992 0.36022 0.36034 0.36084 0.36179 Eigenvalues --- 0.36504 0.36575 0.36637 0.37341 0.38356 Eigenvalues --- 0.39233 0.41306 0.41933 0.42929 0.43212 Eigenvalues --- 0.43499 0.44250 0.46140 0.46472 0.47200 Eigenvalues --- 0.47266 0.47540 0.48007 0.48353 0.48635 Eigenvalues --- 0.48856 0.50051 0.51082 0.52332 0.52822 Eigenvalues --- 0.53079 0.53695 0.54955 0.56202 0.60955 Eigenvalues --- 0.64658 0.68365 1.29424 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 263 262 261 260 259 258 257 256 255 254 RFO step: Lambda=-2.30099077D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72891029D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004609 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27545 -0.00000 0.00000 -0.00000 -0.00000 3.27545 R2 3.23734 -0.00000 0.00000 0.00000 0.00000 3.23734 R3 2.56532 -0.00000 0.00000 -0.00000 -0.00000 2.56532 R4 2.53478 0.00000 0.00000 0.00000 0.00000 2.53478 R5 2.65006 0.00000 0.00000 0.00000 0.00000 2.65006 R6 1.83392 -0.00000 0.00000 -0.00000 -0.00000 1.83392 R7 2.54774 0.00000 0.00000 0.00000 0.00000 2.54775 R8 2.54093 -0.00000 0.00000 -0.00000 -0.00000 2.54093 R9 2.72097 0.00000 0.00000 0.00000 0.00000 2.72097 R10 2.49165 0.00000 0.00000 -0.00000 -0.00000 2.49165 R11 2.56303 -0.00000 0.00000 -0.00000 -0.00000 2.56303 R12 2.48691 0.00000 0.00000 0.00000 0.00000 2.48691 R13 2.45779 -0.00000 0.00000 0.00000 0.00000 2.45779 R14 2.60049 0.00000 0.00000 -0.00000 -0.00000 2.60049 R15 2.18994 -0.00000 0.00000 -0.00000 -0.00000 2.18994 R16 2.03545 -0.00000 0.00000 0.00000 0.00000 2.03545 R17 2.03596 0.00000 0.00000 0.00000 0.00000 2.03596 R18 2.92436 -0.00000 0.00000 -0.00000 -0.00000 2.92436 R19 2.05397 0.00000 0.00000 0.00000 0.00000 2.05397 R20 2.05527 0.00000 0.00000 0.00000 0.00000 2.05527 R21 2.95011 0.00000 0.00000 0.00000 0.00000 2.95011 R22 2.86655 -0.00000 0.00000 -0.00000 -0.00000 2.86655 R23 2.88940 -0.00000 0.00000 -0.00000 -0.00000 2.88940 R24 2.83308 -0.00000 0.00000 -0.00000 -0.00000 2.83308 R25 2.06002 -0.00000 0.00000 -0.00000 -0.00000 2.06002 R26 2.05621 0.00000 0.00000 -0.00000 -0.00000 2.05621 R27 2.05719 -0.00000 0.00000 -0.00000 -0.00000 2.05719 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58350 0.00000 0.00000 -0.00000 -0.00000 2.58350 R30 2.03345 -0.00000 0.00000 0.00000 0.00000 2.03345 R31 2.77062 0.00000 0.00000 -0.00000 -0.00000 2.77062 R32 2.69818 0.00000 0.00000 0.00000 0.00000 2.69818 R33 2.64210 0.00000 0.00000 -0.00000 -0.00000 2.64210 R34 2.64100 0.00000 0.00000 0.00000 0.00000 2.64100 R35 2.61008 0.00000 0.00000 0.00000 0.00000 2.61008 R36 2.04280 -0.00000 0.00000 0.00000 0.00000 2.04280 R37 2.64216 0.00000 0.00000 -0.00000 -0.00000 2.64216 R38 2.04139 0.00000 0.00000 -0.00000 -0.00000 2.04139 R39 2.63992 0.00000 0.00000 0.00000 0.00000 2.63992 R40 2.61246 0.00000 0.00000 -0.00000 -0.00000 2.61246 R41 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R42 2.04052 0.00000 0.00000 0.00000 0.00000 2.04052 R43 2.62831 -0.00000 0.00000 -0.00000 -0.00000 2.62831 R44 2.62607 0.00000 0.00000 0.00000 0.00000 2.62607 R45 2.61276 0.00000 0.00000 0.00000 0.00000 2.61276 R46 2.03734 0.00000 0.00000 -0.00000 -0.00000 2.03734 R47 2.61238 -0.00000 0.00000 -0.00000 -0.00000 2.61238 R48 2.62243 0.00000 0.00000 0.00000 0.00000 2.62243 R49 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60803 -0.00000 0.00000 -0.00000 -0.00000 2.60803 R51 2.04075 -0.00000 0.00000 0.00000 0.00000 2.04075 A1 1.56128 0.00000 0.00000 0.00000 0.00000 1.56128 A2 1.86094 -0.00000 0.00000 0.00000 0.00000 1.86094 A3 1.91584 -0.00000 0.00000 -0.00000 -0.00000 1.91584 A4 2.12337 0.00000 0.00000 -0.00000 -0.00000 2.12337 A5 2.24138 0.00000 0.00000 0.00000 0.00000 2.24138 A6 1.78269 -0.00000 0.00000 -0.00000 -0.00000 1.78269 A7 1.78443 0.00000 0.00000 0.00000 0.00000 1.78443 A8 1.95915 -0.00000 0.00000 -0.00000 -0.00000 1.95915 A9 2.01394 -0.00000 0.00000 0.00000 0.00000 2.01394 A10 2.12032 -0.00000 0.00000 -0.00000 -0.00000 2.12032 A11 2.14890 0.00000 0.00000 0.00000 0.00000 2.14890 A12 1.92785 -0.00000 0.00000 0.00000 0.00000 1.92785 A13 2.13772 0.00000 0.00000 0.00000 0.00000 2.13772 A14 2.21756 -0.00000 0.00000 -0.00000 -0.00000 2.21756 A15 1.97336 0.00000 0.00000 0.00000 0.00000 1.97336 A16 1.88252 -0.00000 0.00000 -0.00000 -0.00000 1.88252 A17 1.88178 -0.00000 0.00000 -0.00000 -0.00000 1.88178 A18 1.92858 -0.00000 0.00000 -0.00000 -0.00000 1.92858 A19 1.89594 -0.00000 0.00000 -0.00000 -0.00000 1.89594 A20 1.90001 0.00000 0.00000 0.00000 0.00000 1.90001 A21 1.91750 0.00000 0.00000 -0.00000 -0.00000 1.91750 A22 1.92777 0.00000 0.00000 -0.00000 -0.00000 1.92777 A23 1.86460 -0.00000 0.00000 0.00000 0.00000 1.86460 A24 1.90197 -0.00000 0.00000 -0.00000 -0.00000 1.90196 A25 1.93874 0.00000 0.00000 0.00000 0.00000 1.93874 A26 1.91326 0.00000 0.00000 0.00000 0.00000 1.91326 A27 1.93988 0.00000 0.00000 -0.00000 -0.00000 1.93988 A28 1.91813 -0.00000 0.00000 -0.00000 -0.00000 1.91813 A29 1.87935 -0.00000 0.00000 0.00000 0.00000 1.87935 A30 1.91655 0.00000 0.00000 0.00000 0.00000 1.91655 A31 1.91307 -0.00000 0.00000 0.00000 0.00000 1.91307 A32 1.89601 0.00000 0.00000 0.00000 0.00000 1.89601 A33 1.91589 0.00000 0.00000 0.00000 0.00000 1.91589 A34 1.92905 -0.00000 0.00000 -0.00000 -0.00000 1.92905 A35 1.92775 0.00000 0.00000 0.00000 0.00000 1.92775 A36 1.89987 -0.00000 0.00000 -0.00000 -0.00000 1.89987 A37 1.89543 -0.00000 0.00000 -0.00000 -0.00000 1.89542 A38 1.89522 -0.00000 0.00000 0.00000 0.00000 1.89522 A39 1.98525 -0.00000 0.00000 0.00000 0.00000 1.98525 A40 2.14614 0.00000 0.00000 0.00000 0.00000 2.14614 A41 2.15178 -0.00000 0.00000 -0.00000 -0.00000 2.15178 A42 1.92914 -0.00000 0.00000 -0.00000 -0.00000 1.92914 A43 2.10859 0.00000 0.00000 0.00000 0.00000 2.10859 A44 2.24521 -0.00000 0.00000 -0.00000 -0.00000 2.24521 A45 1.98990 -0.00000 0.00000 0.00000 0.00000 1.98991 A46 2.08527 -0.00000 0.00000 -0.00000 -0.00000 2.08527 A47 2.20796 0.00000 0.00000 -0.00000 -0.00000 2.20796 A48 2.11620 -0.00000 0.00000 -0.00000 -0.00000 2.11620 A49 2.09149 -0.00000 0.00000 -0.00000 -0.00000 2.09149 A50 2.07549 0.00000 0.00000 0.00000 0.00000 2.07549 A51 2.10841 -0.00000 0.00000 -0.00000 -0.00000 2.10840 A52 2.09659 -0.00000 0.00000 -0.00000 -0.00000 2.09659 A53 2.07805 0.00000 0.00000 0.00000 0.00000 2.07806 A54 2.09106 0.00000 0.00000 -0.00000 -0.00000 2.09106 A55 2.10181 -0.00000 0.00000 0.00000 0.00000 2.10181 A56 2.09028 -0.00000 0.00000 -0.00000 -0.00000 2.09028 A57 2.09400 0.00000 0.00000 0.00000 0.00000 2.09400 A58 2.09695 -0.00000 0.00000 -0.00000 -0.00000 2.09695 A59 2.09222 -0.00000 0.00000 0.00000 0.00000 2.09223 A60 2.09169 0.00000 0.00000 -0.00000 -0.00000 2.09169 A61 2.09049 -0.00000 0.00000 -0.00000 -0.00000 2.09049 A62 2.10100 0.00000 0.00000 0.00000 0.00000 2.10100 A63 2.10747 -0.00000 0.00000 -0.00000 -0.00000 2.10747 A64 2.08015 -0.00000 0.00000 -0.00000 -0.00000 2.08015 A65 2.09555 0.00000 0.00000 0.00000 0.00000 2.09555 A66 2.10180 0.00000 0.00000 0.00000 0.00000 2.10181 A67 2.13590 -0.00000 0.00000 -0.00000 -0.00000 2.13590 A68 2.04547 0.00000 0.00000 0.00000 0.00000 2.04547 A69 2.08975 -0.00000 0.00000 -0.00000 -0.00000 2.08975 A70 2.08893 0.00000 0.00000 0.00000 0.00000 2.08893 A71 2.10449 0.00000 0.00000 0.00000 0.00000 2.10449 A72 2.07042 -0.00000 0.00000 -0.00000 -0.00000 2.07042 A73 2.07429 -0.00000 0.00000 -0.00000 -0.00000 2.07429 A74 2.13847 0.00000 0.00000 0.00000 0.00000 2.13847 A75 2.06400 -0.00000 0.00000 -0.00000 -0.00000 2.06400 A76 2.09697 -0.00000 0.00000 -0.00000 -0.00000 2.09697 A77 2.12219 0.00000 0.00000 0.00000 0.00000 2.12219 A78 2.07743 0.00000 0.00000 0.00000 0.00000 2.07743 A79 2.12314 0.00000 0.00000 0.00000 0.00000 2.12314 A80 2.08261 -0.00000 0.00000 -0.00000 -0.00000 2.08261 A81 2.07537 -0.00000 0.00000 -0.00000 -0.00000 2.07537 A82 2.05636 0.00000 0.00000 0.00000 0.00000 2.05636 A83 2.15123 -0.00000 0.00000 -0.00000 -0.00000 2.15123 A84 3.14006 -0.00000 0.00000 -0.00000 -0.00000 3.14006 A85 3.14322 -0.00000 0.00000 -0.00000 -0.00000 3.14321 D1 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00011 D2 3.13485 0.00000 0.00000 0.00001 0.00001 3.13486 D3 0.00582 -0.00000 0.00000 -0.00000 -0.00000 0.00582 D4 -3.11403 -0.00000 0.00000 0.00001 0.00001 -3.11403 D5 1.19292 -0.00000 0.00000 0.00001 0.00001 1.19292 D6 -0.90579 0.00000 0.00000 0.00001 0.00001 -0.90578 D7 -2.98557 -0.00000 0.00000 0.00001 0.00001 -2.98556 D8 0.00637 0.00000 0.00000 0.00000 0.00000 0.00637 D9 3.07666 0.00000 0.00000 -0.00000 -0.00000 3.07665 D10 -0.00848 -0.00000 0.00000 -0.00000 -0.00000 -0.00848 D11 -3.13962 -0.00000 0.00000 -0.00000 -0.00000 -3.13962 D12 -3.07259 -0.00000 0.00000 0.00000 0.00000 -3.07259 D13 0.07945 0.00000 0.00000 0.00000 0.00000 0.07946 D14 -1.38410 -0.00000 0.00000 0.00000 0.00000 -1.38410 D15 2.76128 0.00000 0.00000 0.00000 0.00000 2.76128 D16 0.71209 0.00000 0.00000 0.00000 0.00000 0.71209 D17 1.67181 -0.00000 0.00000 -0.00000 -0.00000 1.67180 D18 -0.46600 -0.00000 0.00000 -0.00000 -0.00000 -0.46600 D19 -2.51518 0.00000 0.00000 -0.00000 -0.00000 -2.51519 D20 -0.00246 -0.00000 0.00000 -0.00000 -0.00000 -0.00246 D21 3.13093 -0.00000 0.00000 -0.00000 -0.00000 3.13092 D22 -0.00238 0.00000 0.00000 0.00000 0.00000 -0.00238 D23 -3.13562 0.00000 0.00000 0.00000 0.00000 -3.13562 D24 0.00638 -0.00000 0.00000 0.00000 0.00000 0.00638 D25 3.13693 -0.00000 0.00000 -0.00000 -0.00000 3.13693 D26 -0.00567 -0.00000 0.00000 -0.00000 -0.00000 -0.00567 D27 -3.14060 -0.00000 0.00000 -0.00001 -0.00001 -3.14061 D28 0.01041 -0.00000 0.00000 0.00000 0.00000 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-0.00302 0.00000 0.00000 -0.00000 -0.00000 -0.00302 D121 3.11986 -0.00000 0.00000 -0.00000 -0.00000 3.11986 D122 0.00151 -0.00000 0.00000 -0.00000 -0.00000 0.00151 D123 -0.01739 0.00000 0.00000 -0.00000 -0.00000 -0.01739 D124 -3.13574 0.00000 0.00000 0.00000 0.00000 -3.13574 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000290 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-1.844545D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901145 8.086291 6.690735 2 9 0 -1.728373 11.014376 3.034127 3 9 0 2.309241 9.219953 -0.088453 4 8 0 1.183028 8.321564 4.465792 5 7 0 1.082096 11.276538 4.991514 6 7 0 2.353294 11.065674 5.388072 7 7 0 2.189100 12.999845 4.228910 8 7 0 -0.473190 7.322534 6.508627 9 7 0 3.562752 4.012983 12.045124 10 6 0 2.973037 12.125798 4.907900 11 6 0 1.006456 12.426899 4.299481 12 6 0 0.044183 10.308588 5.234527 13 6 0 0.064051 9.132852 4.228538 14 6 0 -1.251565 8.307414 4.386441 15 6 0 -1.243525 7.077575 3.477986 16 6 0 -1.419506 7.883119 5.814508 17 6 0 -2.169785 7.365905 8.062215 18 6 0 -0.873567 7.026031 7.791394 19 6 0 2.812856 4.525964 11.325764 20 6 0 0.072006 6.389151 8.713280 21 6 0 -0.186717 6.321774 10.085617 22 6 0 0.705735 5.710506 10.944441 23 6 0 1.886737 5.156818 10.440905 24 6 0 2.159045 5.224980 9.072412 25 6 0 1.257267 5.835908 8.221090 26 6 0 0.181202 9.636756 2.802573 27 6 0 1.215634 9.197578 1.983113 28 6 0 1.303587 9.659264 0.682834 29 6 0 0.394442 10.553039 0.148338 30 6 0 -0.638785 11.002662 0.958324 31 6 0 -0.723227 10.538854 2.255419 32 1 0 4.028611 12.277130 5.059663 33 1 0 0.081370 12.794392 3.887265 34 1 0 1.035052 7.887701 5.321172 35 1 0 -2.084293 8.956766 4.115789 36 1 0 -2.728240 7.215786 8.969677 37 1 0 -1.085697 6.764891 10.490645 38 1 0 0.501070 5.664460 12.004132 39 1 0 3.072577 4.797624 8.685236 40 1 0 1.460703 5.884149 7.161727 41 1 0 1.945494 8.504575 2.369605 42 1 0 0.500683 10.889589 -0.871968 43 1 0 -1.373831 11.707985 0.599932 44 1 0 -0.910526 10.826670 5.195703 45 1 0 0.187952 9.910934 6.236566 46 1 0 -0.383973 6.452756 3.711925 47 1 0 -2.151506 6.493590 3.618072 48 1 0 -1.181169 7.376822 2.433268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829064 0.000000 3 F 8.625004 5.410432 0.000000 4 O 4.656843 4.216297 4.776673 0.000000 5 N 5.378777 3.434942 5.616181 3.003072 0.000000 6 N 6.179222 4.712080 5.779356 3.122542 1.348209 7 N 7.490940 4.551504 5.739480 4.791097 2.185591 8 N 2.551755 5.222771 7.406995 2.813235 4.511618 9 N 9.329699 12.578298 13.263013 9.037324 10.424314 10 C 7.348615 5.181655 5.817912 4.227505 2.074583 11 C 6.310968 3.328007 5.588893 4.112495 1.344604 12 C 3.966624 2.912362 5.886402 2.415820 1.439877 13 C 3.993756 2.859988 4.866710 1.402351 2.492777 14 C 2.842495 3.063290 5.791091 2.435926 3.824628 15 C 3.753261 3.991302 5.470961 2.900246 5.032948 16 C 1.733293 4.198891 7.108841 2.963858 4.295419 17 C 1.713126 6.227989 9.483277 5.008881 5.941126 18 C 2.539030 6.266513 8.776989 4.119176 5.452591 19 C 8.173692 11.466190 12.351984 8.007630 9.417458 20 C 3.976255 7.542337 9.512578 4.796847 6.225622 21 C 4.691147 8.609340 10.869266 6.120277 7.218688 22 C 6.062008 9.830004 11.688121 7.001308 8.158413 23 C 6.750511 10.111398 11.294023 6.798000 8.233729 24 C 6.282118 9.224425 9.995189 5.635813 7.378002 25 C 4.969769 7.914238 9.033654 4.504027 6.329400 26 C 5.198328 2.365994 3.613904 2.345141 2.879576 27 C 6.351735 3.615600 2.342618 2.632899 3.659288 28 C 7.499926 4.069113 1.341349 4.014318 4.607532 29 C 7.729728 3.612056 2.345132 4.923592 4.944964 30 C 6.817920 2.344418 3.600646 4.775942 4.393525 31 C 5.516378 1.357507 4.053282 3.665506 3.359998 32 H 8.261056 6.232191 6.229419 4.908821 3.112520 33 H 6.238674 2.677960 5.791921 4.642686 2.127134 34 H 4.172384 4.758486 5.715111 0.970468 3.405159 35 H 2.838189 2.351687 6.086711 3.346845 4.021723 36 H 2.445660 7.117569 10.556639 6.066774 6.843548 37 H 4.413759 8.606441 11.378499 6.623383 7.436043 38 H 6.758144 10.679560 12.733484 8.021959 9.000546 39 H 7.104838 9.676371 9.854810 5.813110 7.718933 40 H 4.908867 7.316182 8.025753 3.645019 5.825035 41 H 6.506692 4.498666 2.585754 2.238046 3.911987 42 H 8.753593 4.499093 2.583111 5.962552 5.904929 43 H 7.248947 2.555797 4.497688 5.740231 5.050120 44 H 3.702346 2.318732 6.393022 3.345339 2.052953 45 H 3.616368 3.891723 6.706950 2.579130 2.052930 46 H 4.228227 4.803665 5.417900 2.552694 5.201498 47 H 3.541174 4.577940 6.408559 3.896053 5.934569 48 H 4.646255 3.727232 4.683927 3.257778 5.184089 6 7 8 9 10 6 N 0.000000 7 N 2.260892 0.000000 8 N 4.822422 6.672088 0.000000 9 N 9.773412 11.989321 7.608860 0.000000 10 C 1.318526 1.356297 6.124554 10.821530 0.000000 11 C 2.202711 1.316014 5.755365 11.718516 2.080451 12 C 2.434902 3.585358 3.287481 9.919638 3.462243 13 C 3.212625 4.412422 2.960521 9.977625 4.228648 14 C 4.648254 5.820816 2.465670 10.013751 5.718325 15 C 5.700041 6.886224 3.136591 10.290183 6.731167 16 C 4.954243 6.458873 1.300605 8.866873 6.173873 17 C 6.426318 8.089213 2.300859 7.743877 7.684719 18 C 5.701517 7.599847 1.376120 6.844969 7.008461 19 C 8.845066 11.070730 6.467125 1.158867 9.948474 20 C 6.175042 8.263954 2.455389 5.378910 7.470343 21 C 7.143050 9.194680 3.725378 4.819616 8.395207 22 C 7.890850 10.021636 4.864662 3.500805 9.095959 23 C 7.788670 10.009665 5.071725 2.586678 8.964424 24 C 6.908387 9.160183 4.231003 3.503762 8.101052 25 C 6.047951 8.253957 2.852554 4.823023 7.313263 26 C 3.666688 4.168507 4.417996 11.335187 4.292095 27 C 4.046950 4.521999 5.181524 11.559977 4.496368 28 C 5.021866 4.951592 6.523581 12.887434 5.169336 29 C 5.617358 5.085147 7.186253 13.940733 5.637034 30 C 5.345950 4.762605 6.661579 13.763200 5.468624 31 C 4.422221 4.293343 5.338259 12.521779 4.818342 32 H 2.093362 2.143891 6.849360 10.830966 1.077111 33 H 3.225295 2.145101 6.092644 12.481339 3.138543 34 H 3.441185 5.353399 2.001064 8.161755 4.678467 35 H 5.075271 5.883975 3.315425 10.918080 6.020531 36 H 7.312423 8.950444 3.339673 7.700189 8.550487 37 H 7.507306 9.423814 4.067260 5.621164 8.739548 38 H 8.739341 10.821801 5.822282 3.478930 9.910400 39 H 7.118786 9.376342 4.866750 3.484937 8.245018 40 H 5.548944 7.730789 2.497084 5.636261 6.806253 41 H 3.979533 4.870710 4.937485 10.789142 4.540049 42 H 6.530794 5.772597 8.255028 14.950426 6.406841 43 H 6.101665 5.247176 7.413232 14.648390 6.134201 44 H 3.278208 3.907052 3.767493 10.646649 4.105195 45 H 2.596550 4.192451 2.685320 8.939488 3.798378 46 H 5.619708 7.053534 2.930191 9.537890 6.699499 47 H 6.658083 7.845083 3.443719 10.479569 7.723106 48 H 5.901774 6.797164 4.136754 11.234233 6.777464 11 12 13 14 15 11 C 0.000000 12 C 2.507493 0.000000 13 C 3.426939 1.547503 0.000000 14 C 4.698550 2.530397 1.561129 0.000000 15 C 5.861104 3.896546 2.548969 1.529006 0.000000 16 C 5.369035 2.891654 2.505609 1.499202 2.477742 17 C 7.061184 4.642936 4.775898 3.903957 4.685749 18 C 6.700546 4.260870 4.244027 3.657667 4.329551 19 C 10.726440 8.843499 8.896627 8.886680 9.195247 20 C 7.537189 5.240657 5.257458 4.914581 5.441769 21 C 8.495621 6.283397 6.501571 6.128399 6.734156 22 C 9.452823 7.360919 7.564890 7.319994 7.836864 23 C 9.557514 7.552624 7.597667 7.512105 7.872108 24 C 8.716477 6.711563 6.566855 6.564448 6.804938 25 C 7.673531 5.513257 5.313575 5.206449 5.503884 26 C 3.272106 2.526763 1.516911 2.515673 3.005901 27 C 3.979678 3.630198 2.524335 3.557450 3.574426 28 C 4.563795 4.767140 3.792832 4.698192 4.578840 29 C 4.595422 5.104092 4.332911 5.070867 5.084127 30 C 3.987305 4.385669 3.832032 4.403618 4.703267 31 C 3.276387 3.084968 2.547517 3.130451 3.707537 32 H 3.119893 4.447628 5.127864 6.640190 7.571822 33 H 1.077384 2.827670 3.677450 4.707320 5.882589 34 H 4.652848 2.617255 1.920181 2.505692 3.040649 35 H 4.650623 2.758516 2.158494 1.090113 2.155236 36 H 7.931859 5.585974 5.826700 4.937436 5.690532 37 H 8.646731 6.439038 6.792875 6.298269 7.021401 38 H 10.263899 8.222179 8.525291 8.251433 8.816783 39 H 9.039333 7.172816 6.907068 7.035372 7.137392 40 H 7.155863 5.029542 4.594378 4.575021 4.723035 41 H 4.471113 3.882941 2.718491 3.785193 3.665335 42 H 5.418765 6.151035 5.412202 6.114644 6.041176 43 H 4.457496 5.044655 4.676066 5.090824 5.453519 44 H 2.653067 1.086915 2.180419 2.667932 4.137288 45 H 3.279074 1.087603 2.157068 2.840149 4.205569 46 H 6.161891 4.167623 2.765959 2.155793 1.088097 47 H 6.755827 4.689156 3.499580 2.165697 1.088619 48 H 5.811346 4.236012 2.803071 2.164681 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.425410 0.000000 18 C 2.222775 1.367128 0.000000 19 C 7.717339 6.598692 5.686108 0.000000 20 C 3.586004 2.530526 1.466151 4.220047 0.000000 21 C 4.711681 3.019425 2.496237 3.709493 1.398137 22 C 5.962642 4.395018 3.763841 2.447143 2.416661 23 C 6.306149 5.195537 4.258303 1.427813 2.792236 24 C 5.521383 4.933845 3.752536 2.448201 2.416609 25 C 4.140993 3.756437 2.478202 3.711443 1.397559 26 C 3.835266 6.192555 5.728591 10.280593 6.745022 27 C 4.832324 7.195246 6.543432 10.566940 7.381754 28 C 6.074867 8.472253 7.887049 11.912205 8.757767 29 C 6.521071 8.908565 8.512575 12.927073 9.528911 30 C 5.824397 8.126206 7.909460 12.702176 9.051467 31 C 4.494980 6.773405 6.558166 11.442460 7.717279 32 H 7.039823 8.459052 7.685554 10.041049 7.979469 33 H 5.485207 7.208770 7.030513 11.452475 8.019826 34 H 2.503649 4.249302 3.238410 7.107531 3.831384 35 H 2.116673 4.255869 4.324773 9.777414 5.690272 36 H 3.480404 1.076056 2.205487 6.594698 2.930947 37 H 4.819556 2.726488 2.720138 4.572629 2.154179 38 H 6.850000 5.056391 4.635802 2.664717 3.396907 39 H 6.159559 5.870825 4.619178 2.667141 3.396641 40 H 3.755860 4.023297 2.673797 4.583905 2.142620 41 H 4.855595 7.116031 6.287209 9.838417 6.944580 42 H 7.578585 9.968318 9.584857 13.950861 10.597862 43 H 6.467108 8.670228 8.595818 13.570308 9.808509 44 H 3.050651 4.666853 4.602590 9.546734 5.747199 45 H 2.621848 3.920343 3.444848 7.860532 4.307030 46 H 2.745747 4.790406 4.148544 8.479552 5.022501 47 H 2.700176 4.528982 4.396958 9.376832 5.560221 48 H 3.427233 5.715113 5.378400 10.156580 6.479544 21 22 23 24 25 21 C 0.000000 22 C 1.381194 0.000000 23 C 2.404696 1.398172 0.000000 24 C 2.780672 2.419161 1.396987 0.000000 25 C 2.407824 2.781466 2.405197 1.382456 0.000000 26 C 8.010443 9.054313 9.017917 7.917482 6.705572 27 C 8.711338 9.629385 9.397466 8.181059 7.086248 28 C 10.088220 11.011389 10.762530 9.527839 8.452544 29 C 10.816231 11.836506 11.716787 10.542350 9.389628 30 C 10.267549 11.381440 11.422413 10.346395 9.112526 31 C 8.909748 10.042608 10.138067 9.111319 7.850432 32 H 8.859767 9.422986 9.178466 8.326479 7.691833 33 H 8.965836 10.018733 10.224583 9.407363 8.281622 34 H 5.161858 6.039021 5.864705 4.735530 3.559320 35 H 6.795794 8.059339 8.379485 7.516665 6.144858 36 H 2.916148 4.237658 5.263257 5.278202 4.283540 37 H 1.081002 2.127648 3.379902 3.861484 3.391662 38 H 2.141451 1.080256 2.149756 3.396617 3.861688 39 H 3.860971 3.396955 2.148863 1.080315 2.142152 40 H 3.384470 3.861224 3.385783 2.138434 1.079798 41 H 8.297457 9.103386 8.738239 7.465184 6.468023 42 H 11.891430 12.903195 12.758013 11.564110 10.430523 43 H 10.972635 12.136853 12.263517 11.238037 9.974268 44 H 6.687993 7.863550 8.214868 7.471953 6.225753 45 H 5.276139 6.330544 6.569929 5.821116 4.656995 46 H 6.378089 7.351713 7.219055 6.058812 4.838052 47 H 6.761587 7.902704 8.040238 7.066827 5.765419 48 H 7.788486 8.875645 8.857919 7.737292 6.466782 26 27 28 29 30 26 C 0.000000 27 C 1.390842 0.000000 28 C 2.398655 1.382612 0.000000 29 C 2.816027 2.424465 1.382412 0.000000 30 C 2.437074 2.783414 2.377692 1.387731 0.000000 31 C 1.389658 2.373258 2.711950 2.385199 1.380110 32 H 5.183491 5.182822 5.782353 6.348290 6.342699 33 H 3.340237 4.224858 4.646635 4.370498 3.508221 34 H 3.183017 3.590407 4.972396 5.854282 5.615973 35 H 2.705437 3.936473 4.874055 4.942963 4.030480 36 H 7.235961 8.264002 9.534044 9.935010 9.104287 37 H 8.304162 9.142877 10.501392 11.113244 10.441436 38 H 10.027469 10.649617 12.032218 12.824563 12.320939 39 H 8.147575 8.229598 9.529077 10.638413 10.582149 40 H 5.892488 6.152797 7.500149 8.492530 8.311994 41 H 2.140567 1.078112 2.142557 3.396468 3.861432 42 H 3.895370 3.394929 2.139103 1.079619 2.158967 43 H 3.399962 3.862728 3.372343 2.159775 1.079916 44 H 2.887011 4.182730 5.160534 5.220508 4.249729 45 H 3.444928 4.433607 5.670266 6.125476 5.453000 46 H 3.359196 3.616846 4.722811 5.487932 5.324367 47 H 3.998257 4.617604 5.529446 5.916082 5.449248 48 H 2.664535 3.043429 3.800997 4.218034 3.951754 31 32 33 34 35 31 C 0.000000 32 H 5.784924 0.000000 33 H 2.897887 4.150035 0.000000 34 H 4.418031 5.319480 5.200117 0.000000 35 H 2.795797 7.020207 4.412447 3.510863 0.000000 36 H 7.755264 9.303787 8.052681 5.284452 5.196721 37 H 9.066043 9.275586 9.017847 5.699275 6.814712 38 H 10.967954 10.217465 10.811827 7.063278 8.930248 39 H 9.418726 8.366707 9.793678 5.001701 8.048081 40 H 7.106876 7.202988 7.770207 2.753733 5.593363 41 H 3.357589 5.080153 4.917396 3.149792 4.415068 42 H 3.376613 7.039587 5.143383 6.903033 5.941012 43 H 2.128565 7.028478 3.755589 6.533559 4.520532 44 H 2.960268 5.149506 2.562771 3.526834 2.457740 45 H 4.132077 4.662043 3.720874 2.376762 3.251343 46 H 4.351172 7.430385 6.361103 2.581157 3.053565 47 H 4.501217 8.586114 6.690164 3.872757 2.513857 48 H 3.199967 7.619237 5.749624 3.675952 2.478454 36 37 38 39 40 36 H 0.000000 37 H 2.283550 0.000000 38 H 4.694994 2.453450 0.000000 39 H 6.291097 4.941749 4.287088 0.000000 40 H 4.752808 4.282704 4.941461 2.469768 0.000000 41 H 8.189367 8.841149 10.147745 7.409385 5.483255 42 H 10.990030 12.191748 13.895895 11.621825 9.514007 43 H 9.595150 11.060896 13.042056 11.528043 9.220022 44 H 5.530412 6.675714 8.660007 8.024422 5.823787 45 H 4.820571 5.442147 7.169058 6.361052 4.323287 46 H 5.807045 6.822089 8.376480 6.278616 3.953136 47 H 5.430826 6.960016 8.834570 7.472851 5.096760 48 H 6.718929 8.081145 9.867297 7.989601 5.618353 41 42 43 44 45 41 H 0.000000 42 H 4.275929 0.000000 43 H 4.940800 2.519934 0.000000 44 H 4.640669 6.229935 4.702390 0.000000 45 H 4.474393 7.182396 6.118840 1.768792 0.000000 46 H 3.382040 6.440510 6.187224 4.648654 4.319711 47 H 4.731610 6.820510 6.074854 4.775409 4.899777 48 H 3.324441 5.108106 4.707145 4.427838 4.770880 46 47 48 46 H 0.000000 47 H 1.770494 0.000000 48 H 1.767592 1.767883 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393426 0.0703518 0.0656439 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.7057165317 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.6658939777 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65150.chk" B after Tr= 0.000023 0.000016 -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= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2609 5. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2211 207. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54787844 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 -0.000000318 0.000000535 -0.000000597 2 9 0.000000963 0.000001068 0.000000253 3 9 0.000000953 0.000000783 0.000000499 4 8 0.000000061 0.000000065 0.000000052 5 7 0.000000895 -0.000000306 0.000000738 6 7 0.000000475 -0.000000395 0.000000927 7 7 0.000001334 -0.000000158 0.000001340 8 7 -0.000000387 -0.000000048 -0.000000387 9 7 -0.000002120 -0.000002327 -0.000000538 10 6 0.000000962 -0.000000543 0.000001122 11 6 0.000001193 0.000000209 0.000000977 12 6 0.000000515 0.000000262 0.000000375 13 6 0.000000370 0.000000124 0.000000103 14 6 0.000000074 0.000000675 -0.000000268 15 6 -0.000000089 0.000000804 -0.000000626 16 6 -0.000000222 0.000000365 -0.000000366 17 6 -0.000000719 0.000000023 -0.000000663 18 6 -0.000000698 -0.000000192 -0.000000566 19 6 -0.000001905 -0.000001795 -0.000000553 20 6 -0.000001006 -0.000000675 -0.000000528 21 6 -0.000001255 -0.000000940 -0.000000497 22 6 -0.000001522 -0.000001353 -0.000000586 23 6 -0.000001545 -0.000001581 -0.000000547 24 6 -0.000001322 -0.000001282 -0.000000368 25 6 -0.000001051 -0.000000815 -0.000000506 26 6 0.000000629 0.000000675 0.000000257 27 6 0.000000687 0.000000589 0.000000261 28 6 0.000001122 0.000000788 0.000000348 29 6 0.000001253 0.000001195 0.000000499 30 6 0.000001296 0.000001278 0.000000371 31 6 0.000001016 0.000000962 0.000000300 32 1 0.000000970 -0.000000832 0.000001394 33 1 0.000001237 0.000000398 0.000000919 34 1 -0.000000138 -0.000000155 -0.000000010 35 1 0.000000328 0.000000907 -0.000000272 36 1 -0.000000873 -0.000000013 -0.000000778 37 1 -0.000001194 -0.000000815 -0.000000610 38 1 -0.000001711 -0.000001518 -0.000000625 39 1 -0.000001410 -0.000001389 -0.000000447 40 1 -0.000000901 -0.000000659 -0.000000413 41 1 0.000000461 0.000000282 0.000000236 42 1 0.000001538 0.000001387 0.000000553 43 1 0.000001528 0.000001515 0.000000452 44 1 0.000000590 0.000000374 0.000000346 45 1 0.000000214 -0.000000146 0.000000299 46 1 -0.000000226 0.000000571 -0.000000560 47 1 -0.000000201 0.000001032 -0.000000831 48 1 0.000000146 0.000001067 -0.000000478 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002327 RMS 0.000000861 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 0.000000032 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= 7.73D-12 DEPred=-1.84D-11 R=-4.19D-01 Trust test=-4.19D-01 RLast= 1.33D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00173 0.00196 0.00310 0.00371 0.00691 Eigenvalues --- 0.00860 0.01142 0.01376 0.01700 0.01776 Eigenvalues --- 0.01839 0.01878 0.01945 0.02113 0.02127 Eigenvalues --- 0.02183 0.02194 0.02222 0.02231 0.02237 Eigenvalues --- 0.02247 0.02257 0.02267 0.02281 0.02296 Eigenvalues --- 0.02310 0.02319 0.02320 0.02335 0.02404 Eigenvalues --- 0.02503 0.02589 0.02658 0.03770 0.04565 Eigenvalues --- 0.04861 0.05001 0.05392 0.05463 0.05590 Eigenvalues --- 0.05706 0.06019 0.06601 0.06758 0.07133 Eigenvalues --- 0.07617 0.08081 0.08322 0.09526 0.12798 Eigenvalues --- 0.15292 0.15551 0.15887 0.15922 0.15996 Eigenvalues --- 0.16001 0.16001 0.16003 0.16006 0.16021 Eigenvalues --- 0.16031 0.16130 0.16233 0.16700 0.17182 Eigenvalues --- 0.19021 0.19625 0.20968 0.22059 0.22245 Eigenvalues --- 0.22712 0.23006 0.23139 0.23777 0.24111 Eigenvalues --- 0.24488 0.24647 0.24897 0.25001 0.25008 Eigenvalues --- 0.25607 0.25786 0.26023 0.26425 0.27438 Eigenvalues --- 0.29720 0.29863 0.30634 0.30965 0.32535 Eigenvalues --- 0.33769 0.34294 0.34803 0.34988 0.35047 Eigenvalues --- 0.35136 0.35329 0.35526 0.35894 0.35955 Eigenvalues --- 0.35992 0.36022 0.36034 0.36084 0.36179 Eigenvalues --- 0.36504 0.36575 0.36637 0.37341 0.38356 Eigenvalues --- 0.39233 0.41306 0.41933 0.42929 0.43212 Eigenvalues --- 0.43499 0.44250 0.46140 0.46472 0.47200 Eigenvalues --- 0.47266 0.47540 0.48007 0.48353 0.48635 Eigenvalues --- 0.48856 0.50051 0.51082 0.52332 0.52822 Eigenvalues --- 0.53079 0.53695 0.54955 0.56202 0.60955 Eigenvalues --- 0.64658 0.68365 1.29424 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 264 263 262 261 260 259 258 257 256 255 RFO step: Lambda=-2.38918442D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72891031D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004629 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27545 -0.00000 0.00000 -0.00000 -0.00000 3.27545 R2 3.23734 -0.00000 0.00000 -0.00000 -0.00000 3.23734 R3 2.56532 0.00000 0.00000 0.00000 0.00000 2.56532 R4 2.53478 -0.00000 0.00000 -0.00000 -0.00000 2.53478 R5 2.65006 -0.00000 0.00000 -0.00000 -0.00000 2.65006 R6 1.83392 0.00000 0.00000 0.00000 0.00000 1.83392 R7 2.54775 -0.00000 0.00000 -0.00000 -0.00000 2.54774 R8 2.54093 0.00000 0.00000 0.00000 0.00000 2.54093 R9 2.72097 -0.00000 0.00000 -0.00000 -0.00000 2.72097 R10 2.49165 0.00000 0.00000 0.00000 0.00000 2.49165 R11 2.56303 -0.00000 0.00000 0.00000 0.00000 2.56303 R12 2.48691 0.00000 0.00000 -0.00000 -0.00000 2.48691 R13 2.45779 0.00000 0.00000 -0.00000 -0.00000 2.45779 R14 2.60049 -0.00000 0.00000 0.00000 0.00000 2.60049 R15 2.18994 0.00000 0.00000 0.00000 0.00000 2.18994 R16 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R17 2.03596 0.00000 0.00000 0.00000 0.00000 2.03596 R18 2.92436 0.00000 0.00000 0.00000 0.00000 2.92436 R19 2.05397 0.00000 0.00000 -0.00000 -0.00000 2.05397 R20 2.05527 0.00000 0.00000 -0.00000 -0.00000 2.05527 R21 2.95011 -0.00000 0.00000 -0.00000 -0.00000 2.95011 R22 2.86655 0.00000 0.00000 0.00000 0.00000 2.86655 R23 2.88940 0.00000 0.00000 0.00000 0.00000 2.88940 R24 2.83308 -0.00000 0.00000 0.00000 0.00000 2.83308 R25 2.06002 -0.00000 0.00000 0.00000 0.00000 2.06002 R26 2.05621 0.00000 0.00000 0.00000 0.00000 2.05621 R27 2.05719 -0.00000 0.00000 -0.00000 -0.00000 2.05719 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58350 0.00000 0.00000 0.00000 0.00000 2.58350 R30 2.03345 -0.00000 0.00000 -0.00000 -0.00000 2.03345 R31 2.77062 0.00000 0.00000 0.00000 0.00000 2.77062 R32 2.69818 -0.00000 0.00000 -0.00000 -0.00000 2.69817 R33 2.64210 0.00000 0.00000 0.00000 0.00000 2.64210 R34 2.64100 0.00000 0.00000 0.00000 0.00000 2.64100 R35 2.61008 -0.00000 0.00000 -0.00000 -0.00000 2.61008 R36 2.04280 -0.00000 0.00000 -0.00000 -0.00000 2.04280 R37 2.64216 -0.00000 0.00000 0.00000 0.00000 2.64216 R38 2.04139 -0.00000 0.00000 0.00000 0.00000 2.04139 R39 2.63992 -0.00000 0.00000 -0.00000 -0.00000 2.63992 R40 2.61246 0.00000 0.00000 0.00000 0.00000 2.61246 R41 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R42 2.04052 -0.00000 0.00000 -0.00000 -0.00000 2.04052 R43 2.62831 0.00000 0.00000 0.00000 0.00000 2.62831 R44 2.62607 0.00000 0.00000 -0.00000 -0.00000 2.62607 R45 2.61276 -0.00000 0.00000 -0.00000 -0.00000 2.61276 R46 2.03734 0.00000 0.00000 0.00000 0.00000 2.03734 R47 2.61238 0.00000 0.00000 0.00000 0.00000 2.61238 R48 2.62243 -0.00000 0.00000 -0.00000 -0.00000 2.62243 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60803 0.00000 0.00000 0.00000 0.00000 2.60803 R51 2.04075 -0.00000 0.00000 -0.00000 -0.00000 2.04074 A1 1.56128 -0.00000 0.00000 -0.00000 -0.00000 1.56128 A2 1.86094 0.00000 0.00000 -0.00000 -0.00000 1.86094 A3 1.91584 -0.00000 0.00000 0.00000 0.00000 1.91584 A4 2.12337 0.00000 0.00000 0.00000 0.00000 2.12337 A5 2.24138 0.00000 0.00000 -0.00000 -0.00000 2.24138 A6 1.78269 0.00000 0.00000 0.00000 0.00000 1.78269 A7 1.78443 -0.00000 0.00000 -0.00000 -0.00000 1.78443 A8 1.95915 -0.00000 0.00000 0.00000 0.00000 1.95915 A9 2.01394 0.00000 0.00000 -0.00000 -0.00000 2.01394 A10 2.12032 -0.00000 0.00000 0.00000 0.00000 2.12032 A11 2.14890 -0.00000 0.00000 -0.00000 -0.00000 2.14890 A12 1.92785 0.00000 0.00000 -0.00000 -0.00000 1.92785 A13 2.13772 -0.00000 0.00000 -0.00000 -0.00000 2.13772 A14 2.21756 0.00000 0.00000 0.00000 0.00000 2.21756 A15 1.97336 -0.00000 0.00000 -0.00000 -0.00000 1.97336 A16 1.88252 0.00000 0.00000 0.00000 0.00000 1.88252 A17 1.88178 0.00000 0.00000 0.00000 0.00000 1.88178 A18 1.92858 0.00000 0.00000 0.00000 0.00000 1.92858 A19 1.89594 0.00000 0.00000 0.00000 0.00000 1.89594 A20 1.90001 -0.00000 0.00000 -0.00000 -0.00000 1.90001 A21 1.91750 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000292 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-1.884102D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901160 8.086269 6.690731 2 9 0 -1.728362 11.014393 3.034134 3 9 0 2.309219 9.219927 -0.088463 4 8 0 1.183018 8.321551 4.465787 5 7 0 1.082118 11.276525 4.991509 6 7 0 2.353315 11.065649 5.388063 7 7 0 2.189136 12.999823 4.228905 8 7 0 -0.473194 7.322546 6.508633 9 7 0 3.562771 4.013023 12.045131 10 6 0 2.973067 12.125768 4.907890 11 6 0 1.006486 12.426889 4.299481 12 6 0 0.044196 10.308587 5.234527 13 6 0 0.064048 9.132850 4.228538 14 6 0 -1.251574 8.307425 4.386447 15 6 0 -1.243554 7.077589 3.477986 16 6 0 -1.419513 7.883125 5.814513 17 6 0 -2.169799 7.365882 8.062210 18 6 0 -0.873575 7.026027 7.791395 19 6 0 2.812871 4.525997 11.325770 20 6 0 0.072002 6.389153 8.713282 21 6 0 -0.186758 6.321704 10.085609 22 6 0 0.705700 5.710446 10.944433 23 6 0 1.886745 5.156839 10.440910 24 6 0 2.159089 5.225071 9.072427 25 6 0 1.257305 5.835990 8.221105 26 6 0 0.181198 9.636754 2.802572 27 6 0 1.215621 9.197564 1.983107 28 6 0 1.303573 9.659250 0.682828 29 6 0 0.394436 10.553034 0.148336 30 6 0 -0.638783 11.002668 0.958327 31 6 0 -0.723224 10.538860 2.255422 32 1 0 4.028643 12.277088 5.059649 33 1 0 0.081402 12.794391 3.887269 34 1 0 1.035043 7.887694 5.321170 35 1 0 -2.084298 8.956787 4.115802 36 1 0 -2.728259 7.215754 8.969668 37 1 0 -1.085774 6.764754 10.490631 38 1 0 0.501005 5.664345 12.004116 39 1 0 3.072654 4.797779 8.685259 40 1 0 1.460770 5.884283 7.161750 41 1 0 1.945476 8.504552 2.369596 42 1 0 0.500676 10.889583 -0.871970 43 1 0 -1.373823 11.707999 0.599938 44 1 0 -0.910508 10.826679 5.195706 45 1 0 0.187965 9.910932 6.236566 46 1 0 -0.384000 6.452766 3.711909 47 1 0 -2.151535 6.493608 3.618082 48 1 0 -1.181213 7.376841 2.433268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829085 0.000000 3 F 8.625004 5.410432 0.000000 4 O 4.656850 4.216297 4.776672 0.000000 5 N 5.378810 3.434942 5.616181 3.003072 0.000000 6 N 6.179252 4.712080 5.779358 3.122541 1.348208 7 N 7.490975 4.551505 5.739487 4.791098 2.185591 8 N 2.551755 5.222770 7.406993 2.813231 4.511608 9 N 9.329702 12.578288 13.263006 9.037317 10.424283 10 C 7.348647 5.181655 5.817916 4.227505 2.074583 11 C 6.311003 3.328009 5.588897 4.112496 1.344605 12 C 3.966655 2.912362 5.886402 2.415821 1.439876 13 C 3.993768 2.859989 4.866710 1.402351 2.492777 14 C 2.842494 3.063291 5.791090 2.435926 3.824628 15 C 3.753242 3.991299 5.470956 2.900249 5.032948 16 C 1.733293 4.198896 7.108840 2.963857 4.295423 17 C 1.713126 6.228005 9.483277 5.008887 5.941153 18 C 2.539031 6.266519 8.776989 4.119178 5.452599 19 C 8.173694 11.466181 12.351978 8.007623 9.417431 20 C 3.976256 7.542339 9.512577 4.796846 6.225619 21 C 4.691148 8.609365 10.869284 6.120300 7.218736 22 C 6.062009 9.830022 11.688136 7.001326 8.158446 23 C 6.750514 10.111393 11.294018 6.797994 8.233708 24 C 6.282122 9.224397 9.995165 5.635782 7.377930 25 C 4.969772 7.914211 9.033630 4.503992 6.329329 26 C 5.198337 2.365994 3.613904 2.345140 2.879575 27 C 6.351739 3.615600 2.342618 2.632899 3.659288 28 C 7.499930 4.069114 1.341349 4.014318 4.607533 29 C 7.729736 3.612056 2.345132 4.923592 4.944964 30 C 6.817932 2.344418 3.600646 4.775942 4.393525 31 C 5.516391 1.357507 4.053282 3.665506 3.359997 32 H 8.261087 6.232192 6.229423 4.908821 3.112520 33 H 6.238709 2.677961 5.791926 4.642687 2.127133 34 H 4.172389 4.758486 5.715111 0.970468 3.405153 35 H 2.838190 2.351689 6.086713 3.346844 4.021721 36 H 2.445658 7.117585 10.556639 6.066781 6.843580 37 H 4.413759 8.606491 11.378536 6.623427 7.436140 38 H 6.758144 10.679591 12.733510 8.021989 9.000607 39 H 7.104841 9.676325 9.854767 5.813058 7.718820 40 H 4.908873 7.316133 8.025707 3.644947 5.824912 41 H 6.506693 4.498666 2.585754 2.238045 3.911988 42 H 8.753599 4.499093 2.583111 5.962552 5.904929 43 H 7.248961 2.555797 4.497688 5.740231 5.050120 44 H 3.702383 2.318731 6.393022 3.345340 2.052953 45 H 3.616400 3.891722 6.706951 2.579132 2.052930 46 H 4.228216 4.803658 5.417881 2.552692 5.201493 47 H 3.541141 4.577944 6.408558 3.896052 5.934569 48 H 4.646235 3.727224 4.683931 3.257790 5.184092 6 7 8 9 10 6 N 0.000000 7 N 2.260892 0.000000 8 N 4.822411 6.672078 0.000000 9 N 9.773375 11.989280 7.608861 0.000000 10 C 1.318526 1.356297 6.124543 10.821487 0.000000 11 C 2.202711 1.316014 5.755356 11.718483 2.080451 12 C 2.434902 3.585358 3.287473 9.919618 3.462243 13 C 3.212625 4.412424 2.960517 9.977616 4.228649 14 C 4.648254 5.820817 2.465672 10.013753 5.718325 15 C 5.700042 6.886225 3.136603 10.290204 6.731168 16 C 4.954246 6.458877 1.300604 8.866873 6.173876 17 C 6.426344 8.089242 2.300858 7.743881 7.684746 18 C 5.701523 7.599853 1.376120 6.844971 7.008467 19 C 8.845033 11.070694 6.467126 1.158867 9.948435 20 C 6.175037 8.263948 2.455389 5.378911 7.470337 21 C 7.143103 9.194733 3.725384 4.819616 8.395262 22 C 7.890886 10.021672 4.864666 3.500805 9.095997 23 C 7.788644 10.009637 5.071725 2.586678 8.964394 24 C 6.908300 9.160097 4.230999 3.503762 8.100959 25 C 6.047867 8.253876 2.852549 4.823023 7.313175 26 C 3.666688 4.168510 4.417994 11.335178 4.292096 27 C 4.046951 4.522004 5.181522 11.559969 4.496370 28 C 5.021868 4.951597 6.523579 12.887427 5.169339 29 C 5.617359 5.085152 7.186251 13.940725 5.637036 30 C 5.345950 4.762608 6.661578 13.763191 5.468625 31 C 4.422221 4.293345 5.338258 12.521769 4.818343 32 H 2.093362 2.143891 6.849348 10.830917 1.077111 33 H 3.225294 2.145101 6.092636 12.481309 3.138543 34 H 3.441179 5.353395 2.001060 8.161748 4.678462 35 H 5.075269 5.883976 3.315424 10.918078 6.020530 36 H 7.312454 8.950478 3.339673 7.700196 8.550521 37 H 7.507411 9.423923 4.067271 5.621162 8.739660 38 H 8.739410 10.821873 5.822287 3.478930 9.910474 39 H 7.118648 9.376206 4.866743 3.484938 8.244869 40 H 5.548797 7.730653 2.497074 5.636260 6.806104 41 H 3.979535 4.870715 4.937482 10.789136 4.540053 42 H 6.530795 5.772602 8.255027 14.950418 6.406844 43 H 6.101665 5.247179 7.413232 14.648380 6.134202 44 H 3.278208 3.907051 3.767488 10.646631 4.105195 45 H 2.596550 4.192450 2.685310 8.939467 3.798378 46 H 5.619704 7.053529 2.930211 9.537921 6.699494 47 H 6.658083 7.845085 3.443726 10.479587 7.723106 48 H 5.901780 6.797168 4.136767 11.234258 6.777470 11 12 13 14 15 11 C 0.000000 12 C 2.507493 0.000000 13 C 3.426941 1.547503 0.000000 14 C 4.698552 2.530397 1.561129 0.000000 15 C 5.861104 3.896547 2.548969 1.529006 0.000000 16 C 5.369040 2.891659 2.505610 1.499202 2.477742 17 C 7.061212 4.642960 4.775907 3.903956 4.685739 18 C 6.700553 4.260878 4.244030 3.657668 4.329554 19 C 10.726410 8.843481 8.896619 8.886682 9.195266 20 C 7.537185 5.240655 5.257458 4.914582 5.441778 21 C 8.495669 6.283436 6.501594 6.128407 6.734156 22 C 9.452856 7.360946 7.564907 7.320000 7.836868 23 C 9.557491 7.552610 7.597661 7.512107 7.872125 24 C 8.716404 6.711511 6.566825 6.564445 6.804967 25 C 7.673461 5.513203 5.313543 5.206445 5.503911 26 C 3.272108 2.526763 1.516911 2.515673 3.005898 27 C 3.979682 3.630198 2.524335 3.557449 3.574422 28 C 4.563799 4.767141 3.792832 4.698191 4.578835 29 C 4.595426 5.104092 4.332911 5.070867 5.084121 30 C 3.987308 4.385669 3.832032 4.403619 4.703262 31 C 3.276389 3.084967 2.547518 3.130451 3.707533 32 H 3.119892 4.447628 5.127865 6.640190 7.571823 33 H 1.077384 2.827669 3.677452 4.707321 5.882588 34 H 4.652844 2.617252 1.920180 2.505694 3.040658 35 H 4.650623 2.758513 2.158494 1.090114 2.155236 36 H 7.931892 5.586001 5.826710 4.937435 5.690519 37 H 8.646830 6.439116 6.792921 6.298284 7.021392 38 H 10.263963 8.222226 8.525320 8.251442 8.816782 39 H 9.039217 7.172735 6.907020 7.035365 7.137428 40 H 7.155743 5.029447 4.594317 4.575012 4.723078 41 H 4.471117 3.882941 2.718491 3.785192 3.665332 42 H 5.418769 6.151035 5.412202 6.114643 6.041171 43 H 4.457498 5.044655 4.676067 5.090825 5.453515 44 H 2.653066 1.086915 2.180420 2.667933 4.137288 45 H 3.279073 1.087603 2.157068 2.840149 4.205572 46 H 6.161886 4.167622 2.765954 2.155793 1.088097 47 H 6.755829 4.689157 3.499580 2.165697 1.088619 48 H 5.811348 4.236014 2.803076 2.164681 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.425409 0.000000 18 C 2.222775 1.367128 0.000000 19 C 7.717340 6.598695 5.686109 0.000000 20 C 3.586005 2.530527 1.466151 4.220048 0.000000 21 C 4.711686 3.019422 2.496238 3.709493 1.398137 22 C 5.962646 4.395017 3.763842 2.447143 2.416661 23 C 6.306150 5.195540 4.258304 1.427813 2.792237 24 C 5.521381 4.933851 3.752537 2.448201 2.416610 25 C 4.140991 3.756443 2.478203 3.711443 1.397559 26 C 3.835267 6.192562 5.728594 10.280585 6.745022 27 C 4.832323 7.195249 6.543433 10.566934 7.381753 28 C 6.074867 8.472256 7.887050 11.912198 8.757767 29 C 6.521072 8.908570 8.512577 12.927066 9.528911 30 C 5.824400 8.126215 7.909464 12.702168 9.051467 31 C 4.494983 6.773415 6.558170 11.442452 7.717280 32 H 7.039825 8.459078 7.685559 10.041005 7.979462 33 H 5.485212 7.208797 7.030520 11.452448 8.019823 34 H 2.503649 4.249306 3.238411 7.107525 3.831383 35 H 2.116673 4.255869 4.324773 9.777412 5.690271 36 H 3.480403 1.076056 2.205488 6.594705 2.930950 37 H 4.819566 2.726480 2.720141 4.572628 2.154180 38 H 6.850005 5.056388 4.635803 2.664716 3.396908 39 H 6.159555 5.870832 4.619178 2.667142 3.396641 40 H 3.755855 4.023307 2.673798 4.583905 2.142620 41 H 4.855592 7.116032 6.287208 9.838411 6.944578 42 H 7.578586 9.968323 9.584859 13.950854 10.597862 43 H 6.467112 8.670239 8.595822 13.570299 9.808510 44 H 3.050659 4.666881 4.602599 9.546718 5.747199 45 H 2.621853 3.920370 3.444856 7.860513 4.307028 46 H 2.745752 4.790404 4.148556 8.479581 5.022521 47 H 2.700171 4.528958 4.396953 9.376847 5.560224 48 H 3.427233 5.715103 5.378405 10.156604 6.479556 21 22 23 24 25 21 C 0.000000 22 C 1.381194 0.000000 23 C 2.404696 1.398172 0.000000 24 C 2.780672 2.419160 1.396986 0.000000 25 C 2.407823 2.781465 2.405197 1.382456 0.000000 26 C 8.010466 9.054330 9.017911 7.917454 6.705543 27 C 8.711358 9.629401 9.397461 8.181032 7.086221 28 C 10.088240 11.011405 10.762525 9.527813 8.452518 29 C 10.816253 11.836522 11.716781 10.542323 9.389603 30 C 10.267572 11.381457 11.422407 10.346368 9.112500 31 C 8.909771 10.042625 10.138062 9.111292 7.850405 32 H 8.859823 9.423026 9.178433 8.326377 7.691740 33 H 8.965880 10.018762 10.224562 9.407298 8.281560 34 H 5.161880 6.039037 5.864700 4.735501 3.559286 35 H 6.795801 8.059343 8.379485 7.516659 6.144851 36 H 2.916141 4.237656 5.263264 5.278215 4.283553 37 H 1.081002 2.127646 3.379901 3.861484 3.391662 38 H 2.141450 1.080256 2.149756 3.396616 3.861687 39 H 3.860971 3.396955 2.148863 1.080315 2.142152 40 H 3.384470 3.861223 3.385782 2.138433 1.079797 41 H 8.297476 9.103401 8.738234 7.465157 6.467995 42 H 11.891451 12.903212 12.758008 11.564085 10.430498 43 H 10.972659 12.136871 12.263512 11.238011 9.974242 44 H 6.688031 7.863576 8.214857 7.471907 6.225707 45 H 5.276183 6.330572 6.569913 5.821059 4.656934 46 H 6.378098 7.351727 7.219083 6.058852 4.838093 47 H 6.761568 7.902692 8.040250 7.066862 5.765455 48 H 7.788490 8.875654 8.857940 7.737323 6.466811 26 27 28 29 30 26 C 0.000000 27 C 1.390843 0.000000 28 C 2.398656 1.382612 0.000000 29 C 2.816027 2.424465 1.382412 0.000000 30 C 2.437074 2.783414 2.377692 1.387731 0.000000 31 C 1.389658 2.373258 2.711950 2.385199 1.380110 32 H 5.183493 5.182824 5.782356 6.348292 6.342701 33 H 3.340240 4.224861 4.646639 4.370502 3.508225 34 H 3.183016 3.590408 4.972397 5.854282 5.615973 35 H 2.705439 3.936474 4.874058 4.942966 4.030483 36 H 7.235969 8.264006 9.534047 9.935016 9.104297 37 H 8.304206 9.142917 10.501432 11.113287 10.441482 38 H 10.027498 10.649645 12.032246 12.824592 12.320969 39 H 8.147528 8.229552 9.529032 10.638368 10.582103 40 H 5.892433 6.152744 7.500100 8.492483 8.311946 41 H 2.140567 1.078112 2.142557 3.396468 3.861432 42 H 3.895370 3.394929 2.139103 1.079619 2.158967 43 H 3.399962 3.862727 3.372343 2.159775 1.079916 44 H 2.887011 4.182730 5.160534 5.220507 4.249728 45 H 3.444928 4.433608 5.670267 6.125476 5.453000 46 H 3.359184 3.616830 4.722793 5.487915 5.324353 47 H 3.998257 4.617603 5.529446 5.916083 5.449251 48 H 2.664537 3.043434 3.800999 4.218031 3.951747 31 32 33 34 35 31 C 0.000000 32 H 5.784925 0.000000 33 H 2.897890 4.150035 0.000000 34 H 4.418031 5.319474 5.200113 0.000000 35 H 2.795799 7.020206 4.412448 3.510863 0.000000 36 H 7.755276 9.303821 8.052712 5.284458 5.196719 37 H 9.066090 9.275702 9.017939 5.699315 6.814726 38 H 10.967984 10.217545 10.811884 7.063303 8.930255 39 H 9.418679 8.366543 9.793575 5.001653 8.048070 40 H 7.106825 7.202829 7.770101 2.753658 5.593351 41 H 3.357589 5.080157 4.917400 3.149792 4.415068 42 H 3.376613 7.039590 5.143388 6.903033 5.941015 43 H 2.128566 7.028479 3.755592 6.533559 4.520536 44 H 2.960267 5.149505 2.562769 3.526831 2.457737 45 H 4.132077 4.662043 3.720872 2.376758 3.251339 46 H 4.351160 7.430380 6.361097 2.581167 3.053565 47 H 4.501220 8.586114 6.690167 3.872759 2.513861 48 H 3.199961 7.619245 5.749623 3.675968 2.478450 36 37 38 39 40 36 H 0.000000 37 H 2.283525 0.000000 38 H 4.694987 2.453448 0.000000 39 H 6.291112 4.941749 4.287088 0.000000 40 H 4.752825 4.282705 4.941461 2.469766 0.000000 41 H 8.189368 8.841187 10.147771 7.409339 5.483201 42 H 10.990035 12.191789 13.895924 11.621780 9.513961 43 H 9.595162 11.060942 13.042086 11.527997 9.219976 44 H 5.530442 6.675791 8.660053 8.024350 5.823707 45 H 4.820601 5.442234 7.169110 6.360964 4.323181 46 H 5.807041 6.822088 8.376487 6.278667 3.953195 47 H 5.430799 6.959978 8.834547 7.472902 5.096823 48 H 6.718915 8.081142 9.867301 7.989640 5.618393 41 42 43 44 45 41 H 0.000000 42 H 4.275929 0.000000 43 H 4.940800 2.519933 0.000000 44 H 4.640669 6.229934 4.702389 0.000000 45 H 4.474394 7.182396 6.118840 1.768791 0.000000 46 H 3.382025 6.440492 6.187211 4.648653 4.319715 47 H 4.731608 6.820512 6.074858 4.775411 4.899777 48 H 3.324450 5.108102 4.707136 4.427836 4.770884 46 47 48 46 H 0.000000 47 H 1.770494 0.000000 48 H 1.767593 1.767883 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393420 0.0703520 0.0656438 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.7055368824 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.6657143354 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65150.chk" B after Tr= -0.000023 -0.000016 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= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 2999 2894. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 3.66D-15 for 2729 376. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54787844 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 -0.000000289 0.000000529 -0.000000611 2 9 0.000001000 0.000001047 0.000000249 3 9 0.000001072 0.000000741 0.000000406 4 8 0.000000129 -0.000000036 0.000000105 5 7 0.000000609 0.000000220 0.000000699 6 7 0.000000835 -0.000000607 0.000000845 7 7 0.000001164 -0.000000193 0.000001221 8 7 -0.000000531 -0.000000054 -0.000000302 9 7 -0.000002054 -0.000002270 -0.000000479 10 6 0.000001004 -0.000000545 0.000001328 11 6 0.000001062 -0.000000005 0.000000954 12 6 0.000000405 -0.000000037 0.000000357 13 6 0.000000314 0.000000585 0.000000084 14 6 0.000000158 0.000000583 -0.000000305 15 6 -0.000000021 0.000000857 -0.000000517 16 6 -0.000000233 0.000000362 -0.000000450 17 6 -0.000000525 0.000000019 -0.000000653 18 6 -0.000000729 -0.000000283 -0.000000435 19 6 -0.000001942 -0.000002002 -0.000000594 20 6 -0.000001034 -0.000000642 -0.000000580 21 6 -0.000001204 -0.000000889 -0.000000673 22 6 -0.000001457 -0.000001326 -0.000000585 23 6 -0.000001619 -0.000001431 -0.000000520 24 6 -0.000001440 -0.000001242 -0.000000524 25 6 -0.000001112 -0.000000903 -0.000000377 26 6 0.000000728 0.000000596 0.000000186 27 6 0.000000689 0.000000555 0.000000306 28 6 0.000000858 0.000000895 0.000000484 29 6 0.000001361 0.000001163 0.000000437 30 6 0.000001297 0.000001229 0.000000447 31 6 0.000000960 0.000000986 0.000000293 32 1 0.000001028 -0.000000808 0.000001416 33 1 0.000001390 0.000000416 0.000000950 34 1 -0.000000134 -0.000000133 -0.000000056 35 1 0.000000287 0.000000899 -0.000000264 36 1 -0.000000842 -0.000000055 -0.000000723 37 1 -0.000001204 -0.000000740 -0.000000606 38 1 -0.000001680 -0.000001502 -0.000000628 39 1 -0.000001434 -0.000001413 -0.000000406 40 1 -0.000000924 -0.000000674 -0.000000421 41 1 0.000000455 0.000000321 0.000000235 42 1 0.000001539 0.000001385 0.000000567 43 1 0.000001509 0.000001521 0.000000465 44 1 0.000000642 0.000000356 0.000000318 45 1 0.000000239 -0.000000124 0.000000270 46 1 -0.000000275 0.000000577 -0.000000590 47 1 -0.000000248 0.000001025 -0.000000834 48 1 0.000000199 0.000001047 -0.000000491 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002270 RMS 0.000000861 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 0.000000046 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= 1.18D-11 DEPred=-1.88D-11 R=-6.28D-01 Trust test=-6.28D-01 RLast= 1.35D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00173 0.00196 0.00310 0.00371 0.00691 Eigenvalues --- 0.00860 0.01142 0.01376 0.01700 0.01776 Eigenvalues --- 0.01839 0.01878 0.01945 0.02113 0.02127 Eigenvalues --- 0.02183 0.02194 0.02222 0.02231 0.02237 Eigenvalues --- 0.02247 0.02257 0.02267 0.02281 0.02296 Eigenvalues --- 0.02310 0.02319 0.02320 0.02335 0.02404 Eigenvalues --- 0.02503 0.02589 0.02658 0.03770 0.04565 Eigenvalues --- 0.04861 0.05001 0.05392 0.05463 0.05590 Eigenvalues --- 0.05706 0.06019 0.06601 0.06758 0.07133 Eigenvalues --- 0.07617 0.08081 0.08322 0.09526 0.12798 Eigenvalues --- 0.15292 0.15551 0.15887 0.15922 0.15996 Eigenvalues --- 0.16001 0.16001 0.16003 0.16006 0.16021 Eigenvalues --- 0.16031 0.16130 0.16233 0.16700 0.17182 Eigenvalues --- 0.19021 0.19625 0.20968 0.22059 0.22245 Eigenvalues --- 0.22712 0.23006 0.23139 0.23777 0.24111 Eigenvalues --- 0.24488 0.24647 0.24897 0.25001 0.25008 Eigenvalues --- 0.25607 0.25786 0.26023 0.26425 0.27438 Eigenvalues --- 0.29720 0.29863 0.30634 0.30965 0.32535 Eigenvalues --- 0.33769 0.34294 0.34803 0.34988 0.35047 Eigenvalues --- 0.35136 0.35329 0.35526 0.35894 0.35955 Eigenvalues --- 0.35992 0.36022 0.36034 0.36084 0.36179 Eigenvalues --- 0.36504 0.36575 0.36637 0.37341 0.38356 Eigenvalues --- 0.39233 0.41306 0.41933 0.42929 0.43212 Eigenvalues --- 0.43499 0.44250 0.46140 0.46472 0.47200 Eigenvalues --- 0.47266 0.47540 0.48007 0.48353 0.48635 Eigenvalues --- 0.48856 0.50051 0.51082 0.52332 0.52822 Eigenvalues --- 0.53079 0.53695 0.54955 0.56202 0.60955 Eigenvalues --- 0.64658 0.68365 1.29424 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 265 264 263 262 261 260 259 258 257 256 RFO step: Lambda=-4.86263788D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.41046 0.58954 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002748 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27545 -0.00000 0.00000 -0.00000 0.00000 3.27545 R2 3.23734 0.00000 0.00000 0.00000 0.00000 3.23734 R3 2.56532 -0.00000 -0.00000 0.00000 -0.00000 2.56532 R4 2.53478 0.00000 0.00000 -0.00000 0.00000 2.53478 R5 2.65006 0.00000 0.00000 -0.00000 0.00000 2.65006 R6 1.83392 -0.00000 -0.00000 0.00000 -0.00000 1.83392 R7 2.54774 0.00000 0.00000 -0.00000 0.00000 2.54775 R8 2.54093 -0.00000 -0.00000 0.00000 -0.00000 2.54093 R9 2.72097 0.00000 0.00000 -0.00000 0.00000 2.72097 R10 2.49165 -0.00000 -0.00000 0.00000 -0.00000 2.49165 R11 2.56303 0.00000 -0.00000 0.00000 0.00000 2.56303 R12 2.48691 -0.00000 0.00000 -0.00000 0.00000 2.48691 R13 2.45779 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D97 0.00048 -0.00000 -0.00000 -0.00000 -0.00000 0.00048 D98 -3.13370 0.00000 -0.00000 0.00000 -0.00000 -3.13370 D99 3.13957 -0.00000 -0.00000 -0.00000 -0.00000 3.13957 D100 0.00539 0.00000 -0.00000 0.00000 -0.00000 0.00539 D101 3.13400 0.00000 0.00000 0.00000 0.00000 3.13400 D102 -0.01415 -0.00000 -0.00000 0.00000 -0.00000 -0.01415 D103 -0.00351 0.00000 -0.00000 0.00000 -0.00000 -0.00351 D104 3.13152 -0.00000 -0.00000 0.00000 -0.00000 3.13152 D105 0.03077 -0.00000 0.00000 -0.00000 0.00000 0.03077 D106 -3.13430 -0.00000 -0.00000 -0.00000 -0.00000 -3.13430 D107 -3.11499 0.00000 0.00000 0.00000 0.00000 -3.11498 D108 0.00313 -0.00000 0.00000 -0.00000 0.00000 0.00313 D109 -3.14026 -0.00000 -0.00000 0.00000 -0.00000 -3.14026 D110 -0.00066 -0.00000 0.00000 -0.00000 0.00000 -0.00066 D111 0.00795 0.00000 0.00000 -0.00000 0.00000 0.00795 D112 -3.13564 0.00000 0.00000 -0.00000 0.00000 -3.13564 D113 -3.13826 0.00000 0.00000 -0.00000 0.00000 -3.13826 D114 -0.00363 0.00000 0.00000 -0.00000 0.00000 -0.00363 D115 0.00534 -0.00000 -0.00000 0.00000 -0.00000 0.00534 D116 3.13996 -0.00000 -0.00000 0.00000 -0.00000 3.13996 D117 -0.00564 0.00000 0.00000 -0.00000 0.00000 -0.00564 D118 3.13151 0.00000 -0.00000 0.00000 -0.00000 3.13151 D119 -3.14016 0.00000 0.00000 -0.00000 0.00000 -3.14016 D120 -0.00302 0.00000 -0.00000 0.00000 -0.00000 -0.00302 D121 3.11986 -0.00000 -0.00000 -0.00000 -0.00000 3.11986 D122 0.00151 -0.00000 -0.00000 0.00000 -0.00000 0.00151 D123 -0.01739 -0.00000 -0.00000 -0.00000 -0.00000 -0.01739 D124 -3.13574 0.00000 0.00000 -0.00000 0.00000 -3.13574 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 0.000027 0.000004 NO Predicted change in Energy=-2.540554D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901151 8.086282 6.690733 2 9 0 -1.728368 11.014383 3.034130 3 9 0 2.309232 9.219942 -0.088457 4 8 0 1.183024 8.321558 4.465790 5 7 0 1.082105 11.276533 4.991512 6 7 0 2.353303 11.065664 5.388068 7 7 0 2.189114 12.999836 4.228908 8 7 0 -0.473191 7.322539 6.508630 9 7 0 3.562759 4.012999 12.045127 10 6 0 2.973049 12.125786 4.907895 11 6 0 1.006468 12.426895 4.299481 12 6 0 0.044189 10.308588 5.234527 13 6 0 0.064049 9.132851 4.228538 14 6 0 -1.251568 8.307418 4.386444 15 6 0 -1.243537 7.077581 3.477986 16 6 0 -1.419509 7.883122 5.814510 17 6 0 -2.169791 7.365896 8.062213 18 6 0 -0.873570 7.026030 7.791395 19 6 0 2.812862 4.525977 11.325766 20 6 0 0.072005 6.389152 8.713281 21 6 0 -0.186733 6.321746 10.085614 22 6 0 0.705720 5.710481 10.944438 23 6 0 1.886740 5.156826 10.440907 24 6 0 2.159063 5.225017 9.072418 25 6 0 1.257283 5.835941 8.221096 26 6 0 0.181200 9.636755 2.802573 27 6 0 1.215629 9.197572 1.983111 28 6 0 1.303581 9.659258 0.682832 29 6 0 0.394440 10.553037 0.148337 30 6 0 -0.638784 11.002664 0.958325 31 6 0 -0.723226 10.538856 2.255420 32 1 0 4.028624 12.277113 5.059656 33 1 0 0.081383 12.794392 3.887267 34 1 0 1.035048 7.887698 5.321171 35 1 0 -2.084295 8.956775 4.115795 36 1 0 -2.728248 7.215773 8.969673 37 1 0 -1.085728 6.764835 10.490639 38 1 0 0.501044 5.664414 12.004126 39 1 0 3.072608 4.797687 8.685245 40 1 0 1.460730 5.884204 7.161737 41 1 0 1.945487 8.504565 2.369601 42 1 0 0.500680 10.889587 -0.871968 43 1 0 -1.373828 11.707991 0.599935 44 1 0 -0.910518 10.826674 5.195704 45 1 0 0.187958 9.910933 6.236566 46 1 0 -0.383984 6.452761 3.711918 47 1 0 -2.151517 6.493597 3.618076 48 1 0 -1.181188 7.376830 2.433268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829073 0.000000 3 F 8.625004 5.410432 0.000000 4 O 4.656846 4.216297 4.776672 0.000000 5 N 5.378790 3.434942 5.616181 3.003072 0.000000 6 N 6.179235 4.712080 5.779356 3.122542 1.348209 7 N 7.490955 4.551504 5.739483 4.791097 2.185591 8 N 2.551755 5.222770 7.406994 2.813233 4.511614 9 N 9.329700 12.578294 13.263010 9.037321 10.424302 10 C 7.348628 5.181655 5.817914 4.227505 2.074583 11 C 6.310982 3.328008 5.588895 4.112496 1.344604 12 C 3.966637 2.912362 5.886402 2.415820 1.439876 13 C 3.993761 2.859988 4.866710 1.402351 2.492777 14 C 2.842495 3.063290 5.791091 2.435926 3.824628 15 C 3.753253 3.991300 5.470959 2.900247 5.032948 16 C 1.733293 4.198893 7.108841 2.963857 4.295421 17 C 1.713126 6.227996 9.483277 5.008883 5.941137 18 C 2.539030 6.266515 8.776989 4.119177 5.452594 19 C 8.173693 11.466186 12.351981 8.007627 9.417447 20 C 3.976255 7.542338 9.512578 4.796846 6.225621 21 C 4.691147 8.609350 10.869273 6.120286 7.218708 22 C 6.062009 9.830012 11.688127 7.001316 8.158426 23 C 6.750512 10.111396 11.294021 6.797998 8.233721 24 C 6.282119 9.224414 9.995179 5.635800 7.377973 25 C 4.969770 7.914227 9.033644 4.504013 6.329371 26 C 5.198332 2.365994 3.613904 2.345141 2.879575 27 C 6.351736 3.615600 2.342618 2.632899 3.659288 28 C 7.499928 4.069113 1.341349 4.014318 4.607532 29 C 7.729731 3.612056 2.345132 4.923592 4.944964 30 C 6.817925 2.344418 3.600646 4.775942 4.393525 31 C 5.516383 1.357507 4.053282 3.665506 3.359997 32 H 8.261069 6.232191 6.229420 4.908822 3.112520 33 H 6.238688 2.677961 5.791924 4.642687 2.127133 34 H 4.172386 4.758486 5.715111 0.970468 3.405157 35 H 2.838190 2.351688 6.086712 3.346844 4.021722 36 H 2.445659 7.117575 10.556639 6.066777 6.843562 37 H 4.413759 8.606461 11.378514 6.623401 7.436083 38 H 6.758144 10.679573 12.733494 8.021971 9.000570 39 H 7.104839 9.676352 9.854793 5.813089 7.718887 40 H 4.908870 7.316162 8.025734 3.644990 5.824985 41 H 6.506692 4.498666 2.585754 2.238046 3.911988 42 H 8.753595 4.499093 2.583111 5.962552 5.904929 43 H 7.248953 2.555797 4.497688 5.740231 5.050120 44 H 3.702361 2.318732 6.393022 3.345339 2.052953 45 H 3.616381 3.891722 6.706950 2.579131 2.052930 46 H 4.228223 4.803662 5.417892 2.552693 5.201496 47 H 3.541160 4.577942 6.408559 3.896053 5.934569 48 H 4.646247 3.727229 4.683929 3.257784 5.184090 6 7 8 9 10 6 N 0.000000 7 N 2.260892 0.000000 8 N 4.822418 6.672084 0.000000 9 N 9.773398 11.989305 7.608860 0.000000 10 C 1.318526 1.356297 6.124550 10.821513 0.000000 11 C 2.202711 1.316014 5.755361 11.718503 2.080451 12 C 2.434902 3.585358 3.287477 9.919630 3.462243 13 C 3.212625 4.412423 2.960520 9.977621 4.228649 14 C 4.648254 5.820816 2.465671 10.013752 5.718325 15 C 5.700042 6.886224 3.136596 10.290192 6.731168 16 C 4.954244 6.458875 1.300605 8.866873 6.173874 17 C 6.426329 8.089225 2.300858 7.743878 7.684730 18 C 5.701520 7.599849 1.376120 6.844970 7.008464 19 C 8.845053 11.070716 6.467126 1.158867 9.948459 20 C 6.175040 8.263952 2.455389 5.378910 7.470341 21 C 7.143072 9.194702 3.725381 4.819616 8.395230 22 C 7.890865 10.021651 4.864664 3.500805 9.095975 23 C 7.788660 10.009654 5.071725 2.586678 8.964412 24 C 6.908352 9.160148 4.231001 3.503762 8.101015 25 C 6.047918 8.253924 2.852552 4.823023 7.313228 26 C 3.666687 4.168509 4.417995 11.335184 4.292095 27 C 4.046950 4.522001 5.181523 11.559974 4.496369 28 C 5.021867 4.951594 6.523580 12.887431 5.169337 29 C 5.617358 5.085149 7.186252 13.940730 5.637035 30 C 5.345950 4.762606 6.661578 13.763196 5.468624 31 C 4.422221 4.293343 5.338259 12.521775 4.818342 32 H 2.093362 2.143891 6.849355 10.830947 1.077111 33 H 3.225294 2.145101 6.092640 12.481327 3.138543 34 H 3.441183 5.353397 2.001062 8.161752 4.678465 35 H 5.075270 5.883975 3.315424 10.918079 6.020531 36 H 7.312436 8.950458 3.339673 7.700192 8.550501 37 H 7.507350 9.423859 4.067264 5.621163 8.739594 38 H 8.739370 10.821831 5.822284 3.478930 9.910431 39 H 7.118730 9.376287 4.866747 3.484937 8.244958 40 H 5.548885 7.730735 2.497080 5.636261 6.806193 41 H 3.979533 4.870712 4.937484 10.789140 4.540051 42 H 6.530794 5.772599 8.255028 14.950423 6.406842 43 H 6.101664 5.247177 7.413232 14.648386 6.134201 44 H 3.278208 3.907051 3.767491 10.646641 4.105195 45 H 2.596550 4.192450 2.685316 8.939480 3.798378 46 H 5.619706 7.053532 2.930200 9.537903 6.699497 47 H 6.658083 7.845084 3.443722 10.479576 7.723106 48 H 5.901777 6.797166 4.136759 11.234243 6.777467 11 12 13 14 15 11 C 0.000000 12 C 2.507492 0.000000 13 C 3.426940 1.547503 0.000000 14 C 4.698551 2.530397 1.561129 0.000000 15 C 5.861104 3.896547 2.548969 1.529006 0.000000 16 C 5.369037 2.891656 2.505609 1.499202 2.477742 17 C 7.061196 4.642946 4.775902 3.903956 4.685745 18 C 6.700549 4.260873 4.244028 3.657667 4.329552 19 C 10.726428 8.843491 8.896624 8.886681 9.195255 20 C 7.537187 5.240656 5.257458 4.914581 5.441773 21 C 8.495641 6.283413 6.501580 6.128402 6.734156 22 C 9.452836 7.360930 7.564897 7.319996 7.836866 23 C 9.557505 7.552618 7.597665 7.512106 7.872115 24 C 8.716448 6.711542 6.566843 6.564447 6.804950 25 C 7.673503 5.513235 5.313562 5.206447 5.503895 26 C 3.272107 2.526763 1.516911 2.515673 3.005900 27 C 3.979680 3.630198 2.524335 3.557449 3.574424 28 C 4.563797 4.767140 3.792832 4.698192 4.578838 29 C 4.595424 5.104092 4.332911 5.070867 5.084125 30 C 3.987306 4.385669 3.832032 4.403618 4.703265 31 C 3.276388 3.084967 2.547517 3.130451 3.707535 32 H 3.119893 4.447628 5.127865 6.640190 7.571822 33 H 1.077384 2.827669 3.677451 4.707320 5.882588 34 H 4.652846 2.617254 1.920180 2.505693 3.040653 35 H 4.650623 2.758514 2.158494 1.090113 2.155236 36 H 7.931872 5.585985 5.826704 4.937435 5.690527 37 H 8.646771 6.439070 6.792894 6.298275 7.021397 38 H 10.263925 8.222198 8.525303 8.251436 8.816783 39 H 9.039286 7.172783 6.907049 7.035369 7.137407 40 H 7.155814 5.029503 4.594353 4.575017 4.723053 41 H 4.471115 3.882941 2.718491 3.785193 3.665334 42 H 5.418767 6.151035 5.412202 6.114644 6.041174 43 H 4.457497 5.044655 4.676066 5.090824 5.453517 44 H 2.653066 1.086915 2.180419 2.667933 4.137288 45 H 3.279073 1.087603 2.157068 2.840149 4.205570 46 H 6.161889 4.167622 2.765956 2.155793 1.088097 47 H 6.755828 4.689157 3.499580 2.165697 1.088619 48 H 5.811347 4.236013 2.803073 2.164681 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.425409 0.000000 18 C 2.222775 1.367128 0.000000 19 C 7.717340 6.598693 5.686108 0.000000 20 C 3.586005 2.530527 1.466151 4.220048 0.000000 21 C 4.711683 3.019423 2.496238 3.709493 1.398137 22 C 5.962644 4.395018 3.763842 2.447143 2.416661 23 C 6.306149 5.195538 4.258304 1.427813 2.792236 24 C 5.521382 4.933847 3.752536 2.448201 2.416609 25 C 4.140992 3.756439 2.478202 3.711443 1.397559 26 C 3.835266 6.192558 5.728592 10.280590 6.745022 27 C 4.832324 7.195247 6.543433 10.566938 7.381754 28 C 6.074867 8.472254 7.887049 11.912202 8.757767 29 C 6.521071 8.908567 8.512576 12.927070 9.528911 30 C 5.824398 8.126210 7.909462 12.702172 9.051467 31 C 4.494982 6.773409 6.558168 11.442457 7.717279 32 H 7.039824 8.459063 7.685556 10.041032 7.979467 33 H 5.485209 7.208781 7.030515 11.452464 8.019825 34 H 2.503649 4.249303 3.238410 7.107528 3.831384 35 H 2.116673 4.255869 4.324773 9.777413 5.690271 36 H 3.480403 1.076056 2.205488 6.594701 2.930948 37 H 4.819560 2.726485 2.720139 4.572628 2.154179 38 H 6.850002 5.056390 4.635802 2.664716 3.396908 39 H 6.159557 5.870827 4.619178 2.667142 3.396641 40 H 3.755858 4.023301 2.673797 4.583905 2.142620 41 H 4.855594 7.116031 6.287209 9.838415 6.944579 42 H 7.578585 9.968320 9.584858 13.950858 10.597862 43 H 6.467110 8.670233 8.595820 13.570304 9.808510 44 H 3.050654 4.666864 4.602594 9.546727 5.747199 45 H 2.621850 3.920354 3.444851 7.860524 4.307030 46 H 2.745750 4.790406 4.148549 8.479564 5.022509 47 H 2.700174 4.528972 4.396956 9.376838 5.560222 48 H 3.427233 5.715109 5.378402 10.156590 6.479549 21 22 23 24 25 21 C 0.000000 22 C 1.381194 0.000000 23 C 2.404696 1.398172 0.000000 24 C 2.780672 2.419160 1.396986 0.000000 25 C 2.407824 2.781465 2.405197 1.382456 0.000000 26 C 8.010452 9.054320 9.017914 7.917470 6.705560 27 C 8.711346 9.629392 9.397464 8.181048 7.086237 28 C 10.088228 11.011396 10.762528 9.527828 8.452534 29 C 10.816240 11.836512 11.716785 10.542339 9.389618 30 C 10.267558 11.381447 11.422410 10.346384 9.112516 31 C 8.909757 10.042615 10.138065 9.111308 7.850421 32 H 8.859790 9.423003 9.178454 8.326439 7.691796 33 H 8.965854 10.018744 10.224574 9.407337 8.281597 34 H 5.161867 6.039028 5.864703 4.735519 3.559306 35 H 6.795797 8.059340 8.379485 7.516662 6.144855 36 H 2.916146 4.237657 5.263260 5.278207 4.283545 37 H 1.081002 2.127647 3.379901 3.861484 3.391662 38 H 2.141451 1.080256 2.149756 3.396616 3.861687 39 H 3.860971 3.396955 2.148863 1.080315 2.142152 40 H 3.384470 3.861223 3.385782 2.138434 1.079798 41 H 8.297464 9.103392 8.738237 7.465173 6.468012 42 H 11.891439 12.903202 12.758011 11.564100 10.430513 43 H 10.972645 12.136860 12.263515 11.238027 9.974257 44 H 6.688008 7.863561 8.214863 7.471934 6.225734 45 H 5.276157 6.330555 6.569922 5.821093 4.656970 46 H 6.378093 7.351719 7.219067 6.058829 4.838069 47 H 6.761579 7.902699 8.040243 7.066841 5.765434 48 H 7.788487 8.875649 8.857928 7.737305 6.466795 26 27 28 29 30 26 C 0.000000 27 C 1.390842 0.000000 28 C 2.398655 1.382612 0.000000 29 C 2.816027 2.424465 1.382412 0.000000 30 C 2.437074 2.783414 2.377692 1.387731 0.000000 31 C 1.389658 2.373258 2.711950 2.385199 1.380110 32 H 5.183492 5.182823 5.782354 6.348290 6.342699 33 H 3.340239 4.224860 4.646637 4.370500 3.508223 34 H 3.183017 3.590407 4.972397 5.854282 5.615973 35 H 2.705438 3.936473 4.874056 4.942964 4.030482 36 H 7.235964 8.264004 9.534045 9.935013 9.104291 37 H 8.304180 9.142893 10.501408 11.113261 10.441455 38 H 10.027481 10.649628 12.032230 12.824575 12.320951 39 H 8.147556 8.229579 9.529059 10.638395 10.582130 40 H 5.892466 6.152776 7.500130 8.492511 8.311974 41 H 2.140567 1.078112 2.142557 3.396468 3.861432 42 H 3.895370 3.394929 2.139103 1.079619 2.158967 43 H 3.399962 3.862728 3.372343 2.159775 1.079916 44 H 2.887011 4.182730 5.160534 5.220508 4.249729 45 H 3.444928 4.433607 5.670266 6.125476 5.453000 46 H 3.359191 3.616839 4.722803 5.487924 5.324361 47 H 3.998257 4.617604 5.529446 5.916083 5.449250 48 H 2.664536 3.043431 3.800998 4.218033 3.951751 31 32 33 34 35 31 C 0.000000 32 H 5.784924 0.000000 33 H 2.897888 4.150035 0.000000 34 H 4.418031 5.319478 5.200115 0.000000 35 H 2.795798 7.020206 4.412447 3.510863 0.000000 36 H 7.755269 9.303802 8.052693 5.284454 5.196720 37 H 9.066062 9.275634 9.017884 5.699291 6.814718 38 H 10.967966 10.217498 10.811850 7.063288 8.930251 39 H 9.418707 8.366641 9.793637 5.001682 8.048077 40 H 7.106856 7.202924 7.770164 2.753702 5.593358 41 H 3.357589 5.080155 4.917398 3.149792 4.415068 42 H 3.376613 7.039587 5.143385 6.903033 5.941013 43 H 2.128565 7.028478 3.755590 6.533559 4.520534 44 H 2.960268 5.149506 2.562770 3.526833 2.457738 45 H 4.132077 4.662043 3.720873 2.376760 3.251341 46 H 4.351166 7.430383 6.361100 2.581161 3.053565 47 H 4.501219 8.586114 6.690166 3.872758 2.513859 48 H 3.199965 7.619241 5.749624 3.675959 2.478452 36 37 38 39 40 36 H 0.000000 37 H 2.283540 0.000000 38 H 4.694991 2.453449 0.000000 39 H 6.291103 4.941749 4.287088 0.000000 40 H 4.752815 4.282704 4.941461 2.469767 0.000000 41 H 8.189368 8.841164 10.147755 7.409367 5.483233 42 H 10.990032 12.191765 13.895907 11.621807 9.513988 43 H 9.595155 11.060915 13.042068 11.528024 9.220003 44 H 5.530424 6.675745 8.660025 8.024393 5.823754 45 H 4.820583 5.442183 7.169079 6.361016 4.323244 46 H 5.807044 6.822089 8.376483 6.278637 3.953160 47 H 5.430815 6.960000 8.834560 7.472871 5.096785 48 H 6.718923 8.081144 9.867299 7.989617 5.618370 41 42 43 44 45 41 H 0.000000 42 H 4.275929 0.000000 43 H 4.940800 2.519933 0.000000 44 H 4.640669 6.229935 4.702390 0.000000 45 H 4.474393 7.182396 6.118840 1.768791 0.000000 46 H 3.382033 6.440502 6.187219 4.648653 4.319713 47 H 4.731609 6.820511 6.074856 4.775410 4.899777 48 H 3.324445 5.108104 4.707141 4.427837 4.770882 46 47 48 46 H 0.000000 47 H 1.770494 0.000000 48 H 1.767593 1.767883 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393424 0.0703519 0.0656439 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.7056444929 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.6658219419 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65150.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= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2609 5. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3470 23. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54787844 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 -0.000000316 0.000000519 -0.000000564 2 9 0.000000977 0.000001059 0.000000252 3 9 0.000000996 0.000000767 0.000000465 4 8 0.000000101 0.000000017 0.000000097 5 7 0.000000816 -0.000000179 0.000000801 6 7 0.000000544 -0.000000432 0.000000821 7 7 0.000001425 -0.000000158 0.000001308 8 7 -0.000000479 -0.000000004 -0.000000453 9 7 -0.000002151 -0.000002250 -0.000000571 10 6 0.000000944 -0.000000513 0.000001196 11 6 0.000001124 0.000000052 0.000001001 12 6 0.000000516 0.000000174 0.000000361 13 6 0.000000331 0.000000299 0.000000099 14 6 0.000000097 0.000000640 -0.000000299 15 6 -0.000000054 0.000000843 -0.000000554 16 6 -0.000000117 0.000000302 -0.000000348 17 6 -0.000000767 0.000000046 -0.000000613 18 6 -0.000000703 -0.000000196 -0.000000627 19 6 -0.000001815 -0.000001973 -0.000000473 20 6 -0.000001009 -0.000000689 -0.000000461 21 6 -0.000001262 -0.000000917 -0.000000543 22 6 -0.000001545 -0.000001325 -0.000000587 23 6 -0.000001573 -0.000001515 -0.000000499 24 6 -0.000001335 -0.000001268 -0.000000457 25 6 -0.000001075 -0.000000833 -0.000000528 26 6 0.000000669 0.000000637 0.000000251 27 6 0.000000706 0.000000557 0.000000280 28 6 0.000001031 0.000000823 0.000000381 29 6 0.000001297 0.000001188 0.000000463 30 6 0.000001291 0.000001261 0.000000401 31 6 0.000000967 0.000000998 0.000000296 32 1 0.000000973 -0.000000822 0.000001398 33 1 0.000001240 0.000000440 0.000000898 34 1 -0.000000136 -0.000000135 -0.000000051 35 1 0.000000305 0.000000906 -0.000000271 36 1 -0.000000854 -0.000000034 -0.000000756 37 1 -0.000001191 -0.000000798 -0.000000619 38 1 -0.000001700 -0.000001525 -0.000000614 39 1 -0.000001390 -0.000001398 -0.000000434 40 1 -0.000000907 -0.000000651 -0.000000420 41 1 0.000000462 0.000000295 0.000000240 42 1 0.000001540 0.000001387 0.000000557 43 1 0.000001521 0.000001519 0.000000461 44 1 0.000000589 0.000000372 0.000000330 45 1 0.000000220 -0.000000144 0.000000285 46 1 -0.000000250 0.000000574 -0.000000576 47 1 -0.000000225 0.000001027 -0.000000833 48 1 0.000000171 0.000001059 -0.000000494 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002250 RMS 0.000000860 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 0.000000023 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= -9.55D-12 DEPred=-2.54D-11 R= 3.76D-01 Trust test= 3.76D-01 RLast= 7.94D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00173 0.00196 0.00310 0.00371 0.00691 Eigenvalues --- 0.00860 0.01142 0.01376 0.01700 0.01776 Eigenvalues --- 0.01839 0.01878 0.01945 0.02113 0.02127 Eigenvalues --- 0.02183 0.02194 0.02222 0.02231 0.02237 Eigenvalues --- 0.02247 0.02257 0.02267 0.02281 0.02296 Eigenvalues --- 0.02310 0.02319 0.02320 0.02335 0.02404 Eigenvalues --- 0.02503 0.02589 0.02658 0.03770 0.04565 Eigenvalues --- 0.04861 0.05001 0.05392 0.05463 0.05590 Eigenvalues --- 0.05706 0.06019 0.06601 0.06758 0.07133 Eigenvalues --- 0.07617 0.08081 0.08322 0.09526 0.12798 Eigenvalues --- 0.15292 0.15551 0.15887 0.15922 0.15996 Eigenvalues --- 0.16001 0.16001 0.16003 0.16006 0.16021 Eigenvalues --- 0.16031 0.16130 0.16233 0.16700 0.17182 Eigenvalues --- 0.19021 0.19625 0.20968 0.22059 0.22245 Eigenvalues --- 0.22712 0.23006 0.23139 0.23777 0.24111 Eigenvalues --- 0.24488 0.24647 0.24897 0.25001 0.25008 Eigenvalues --- 0.25607 0.25786 0.26023 0.26425 0.27438 Eigenvalues --- 0.29720 0.29863 0.30634 0.30965 0.32535 Eigenvalues --- 0.33769 0.34294 0.34803 0.34988 0.35047 Eigenvalues --- 0.35136 0.35329 0.35526 0.35894 0.35955 Eigenvalues --- 0.35992 0.36022 0.36034 0.36084 0.36179 Eigenvalues --- 0.36504 0.36575 0.36637 0.37341 0.38356 Eigenvalues --- 0.39233 0.41306 0.41933 0.42929 0.43212 Eigenvalues --- 0.43499 0.44250 0.46140 0.46472 0.47200 Eigenvalues --- 0.47266 0.47540 0.48007 0.48353 0.48635 Eigenvalues --- 0.48856 0.50051 0.51082 0.52332 0.52822 Eigenvalues --- 0.53079 0.53695 0.54955 0.56202 0.60955 Eigenvalues --- 0.64658 0.68365 1.29424 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 266 265 264 263 262 261 260 259 258 257 RFO step: Lambda=-8.92668035D-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= 1.72891030D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002740 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27545 0.00000 0.00000 0.00000 0.00000 3.27545 R2 3.23734 -0.00000 0.00000 -0.00000 -0.00000 3.23734 R3 2.56532 0.00000 0.00000 0.00000 0.00000 2.56532 R4 2.53478 -0.00000 0.00000 -0.00000 -0.00000 2.53478 R5 2.65006 -0.00000 0.00000 -0.00000 -0.00000 2.65006 R6 1.83392 -0.00000 0.00000 -0.00000 -0.00000 1.83392 R7 2.54775 -0.00000 0.00000 -0.00000 -0.00000 2.54774 R8 2.54093 0.00000 0.00000 0.00000 0.00000 2.54093 R9 2.72097 -0.00000 0.00000 -0.00000 -0.00000 2.72097 R10 2.49165 -0.00000 0.00000 0.00000 0.00000 2.49165 R11 2.56303 -0.00000 0.00000 -0.00000 -0.00000 2.56303 R12 2.48691 0.00000 0.00000 0.00000 0.00000 2.48691 R13 2.45779 -0.00000 0.00000 -0.00000 -0.00000 2.45779 R14 2.60049 0.00000 0.00000 0.00000 0.00000 2.60049 R15 2.18994 -0.00000 0.00000 -0.00000 -0.00000 2.18994 R16 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R17 2.03596 0.00000 0.00000 0.00000 0.00000 2.03596 R18 2.92436 0.00000 0.00000 0.00000 0.00000 2.92436 R19 2.05397 0.00000 0.00000 0.00000 0.00000 2.05397 R20 2.05527 -0.00000 0.00000 -0.00000 -0.00000 2.05527 R21 2.95011 -0.00000 0.00000 -0.00000 -0.00000 2.95011 R22 2.86655 0.00000 0.00000 0.00000 0.00000 2.86655 R23 2.88940 -0.00000 0.00000 0.00000 0.00000 2.88940 R24 2.83308 0.00000 0.00000 0.00000 0.00000 2.83308 R25 2.06002 0.00000 0.00000 0.00000 0.00000 2.06002 R26 2.05621 -0.00000 0.00000 0.00000 0.00000 2.05621 R27 2.05719 0.00000 0.00000 0.00000 0.00000 2.05719 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58350 0.00000 0.00000 0.00000 0.00000 2.58350 R30 2.03345 0.00000 0.00000 -0.00000 -0.00000 2.03345 R31 2.77062 0.00000 0.00000 0.00000 0.00000 2.77062 R32 2.69817 0.00000 0.00000 -0.00000 -0.00000 2.69817 R33 2.64210 0.00000 0.00000 0.00000 0.00000 2.64210 R34 2.64100 0.00000 0.00000 0.00000 0.00000 2.64100 R35 2.61008 0.00000 0.00000 -0.00000 -0.00000 2.61008 R36 2.04280 -0.00000 0.00000 -0.00000 -0.00000 2.04280 R37 2.64216 0.00000 0.00000 0.00000 0.00000 2.64216 R38 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R39 2.63992 0.00000 0.00000 -0.00000 -0.00000 2.63992 R40 2.61246 0.00000 0.00000 0.00000 0.00000 2.61246 R41 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R42 2.04052 -0.00000 0.00000 -0.00000 -0.00000 2.04052 R43 2.62831 0.00000 0.00000 0.00000 0.00000 2.62831 R44 2.62607 0.00000 0.00000 -0.00000 -0.00000 2.62607 R45 2.61276 0.00000 0.00000 -0.00000 -0.00000 2.61276 R46 2.03734 0.00000 0.00000 0.00000 0.00000 2.03734 R47 2.61238 0.00000 0.00000 0.00000 0.00000 2.61238 R48 2.62243 0.00000 0.00000 -0.00000 -0.00000 2.62243 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60803 0.00000 0.00000 0.00000 0.00000 2.60803 R51 2.04075 0.00000 0.00000 -0.00000 -0.00000 2.04074 A1 1.56128 -0.00000 0.00000 -0.00000 -0.00000 1.56128 A2 1.86094 -0.00000 0.00000 -0.00000 -0.00000 1.86094 A3 1.91584 -0.00000 0.00000 -0.00000 -0.00000 1.91584 A4 2.12337 -0.00000 0.00000 0.00000 0.00000 2.12337 A5 2.24138 0.00000 0.00000 0.00000 0.00000 2.24138 A6 1.78269 0.00000 0.00000 0.00000 0.00000 1.78269 A7 1.78443 -0.00000 0.00000 -0.00000 -0.00000 1.78443 A8 1.95915 -0.00000 0.00000 0.00000 0.00000 1.95915 A9 2.01394 0.00000 0.00000 0.00000 0.00000 2.01394 A10 2.12032 -0.00000 0.00000 0.00000 0.00000 2.12032 A11 2.14890 -0.00000 0.00000 -0.00000 -0.00000 2.14890 A12 1.92785 -0.00000 0.00000 0.00000 0.00000 1.92785 A13 2.13772 0.00000 0.00000 -0.00000 -0.00000 2.13772 A14 2.21756 -0.00000 0.00000 0.00000 0.00000 2.21756 A15 1.97336 -0.00000 0.00000 -0.00000 -0.00000 1.97336 A16 1.88252 0.00000 0.00000 0.00000 0.00000 1.88252 A17 1.88178 0.00000 0.00000 0.00000 0.00000 1.88178 A18 1.92858 0.00000 0.00000 0.00000 0.00000 1.92858 A19 1.89594 0.00000 0.00000 0.00000 0.00000 1.89594 A20 1.90001 -0.00000 0.00000 -0.00000 -0.00000 1.90001 A21 1.91750 -0.00000 0.00000 0.00000 0.00000 1.91750 A22 1.92777 -0.00000 0.00000 0.00000 0.00000 1.92777 A23 1.86460 0.00000 0.00000 -0.00000 -0.00000 1.86460 A24 1.90196 0.00000 0.00000 0.00000 0.00000 1.90197 A25 1.93874 -0.00000 0.00000 -0.00000 -0.00000 1.93874 A26 1.91326 -0.00000 0.00000 -0.00000 -0.00000 1.91326 A27 1.93988 -0.00000 0.00000 0.00000 0.00000 1.93988 A28 1.91813 0.00000 0.00000 0.00000 0.00000 1.91813 A29 1.87935 0.00000 0.00000 -0.00000 -0.00000 1.87935 A30 1.91655 -0.00000 0.00000 -0.00000 -0.00000 1.91655 A31 1.91307 0.00000 0.00000 -0.00000 -0.00000 1.91307 A32 1.89601 -0.00000 0.00000 -0.00000 -0.00000 1.89601 A33 1.91589 -0.00000 0.00000 -0.00000 -0.00000 1.91589 A34 1.92905 0.00000 0.00000 0.00000 0.00000 1.92905 A35 1.92775 -0.00000 0.00000 -0.00000 -0.00000 1.92775 A36 1.89987 -0.00000 0.00000 0.00000 0.00000 1.89987 A37 1.89542 0.00000 0.00000 0.00000 0.00000 1.89543 A38 1.89522 -0.00000 0.00000 -0.00000 -0.00000 1.89522 A39 1.98525 0.00000 0.00000 -0.00000 -0.00000 1.98525 A40 2.14614 -0.00000 0.00000 -0.00000 -0.00000 2.14614 A41 2.15178 -0.00000 0.00000 0.00000 0.00000 2.15178 A42 1.92914 -0.00000 0.00000 0.00000 0.00000 1.92914 A43 2.10859 0.00000 0.00000 -0.00000 -0.00000 2.10859 A44 2.24521 0.00000 0.00000 0.00000 0.00000 2.24521 A45 1.98990 0.00000 0.00000 -0.00000 -0.00000 1.98990 A46 2.08527 0.00000 0.00000 -0.00000 -0.00000 2.08527 A47 2.20796 -0.00000 0.00000 0.00000 0.00000 2.20796 A48 2.11620 0.00000 0.00000 0.00000 0.00000 2.11620 A49 2.09149 -0.00000 0.00000 0.00000 0.00000 2.09149 A50 2.07549 0.00000 0.00000 -0.00000 -0.00000 2.07549 A51 2.10841 0.00000 0.00000 0.00000 0.00000 2.10841 A52 2.09659 -0.00000 0.00000 0.00000 0.00000 2.09659 A53 2.07806 0.00000 0.00000 -0.00000 -0.00000 2.07805 A54 2.09106 0.00000 0.00000 0.00000 0.00000 2.09106 A55 2.10181 -0.00000 0.00000 -0.00000 -0.00000 2.10181 A56 2.09028 -0.00000 0.00000 -0.00000 -0.00000 2.09028 A57 2.09400 0.00000 0.00000 0.00000 0.00000 2.09400 A58 2.09695 0.00000 0.00000 0.00000 0.00000 2.09695 A59 2.09222 -0.00000 0.00000 -0.00000 -0.00000 2.09222 A60 2.09169 0.00000 0.00000 0.00000 0.00000 2.09169 A61 2.09049 0.00000 0.00000 0.00000 0.00000 2.09049 A62 2.10100 -0.00000 0.00000 -0.00000 -0.00000 2.10100 A63 2.10747 -0.00000 0.00000 0.00000 0.00000 2.10747 A64 2.08015 0.00000 0.00000 0.00000 0.00000 2.08015 A65 2.09555 0.00000 0.00000 -0.00000 -0.00000 2.09555 A66 2.10180 -0.00000 0.00000 -0.00000 -0.00000 2.10180 A67 2.13590 0.00000 0.00000 0.00000 0.00000 2.13590 A68 2.04547 -0.00000 0.00000 -0.00000 -0.00000 2.04547 A69 2.08975 0.00000 0.00000 0.00000 0.00000 2.08975 A70 2.08893 -0.00000 0.00000 -0.00000 -0.00000 2.08893 A71 2.10449 -0.00000 0.00000 -0.00000 -0.00000 2.10449 A72 2.07042 0.00000 0.00000 0.00000 0.00000 2.07042 A73 2.07429 0.00000 0.00000 0.00000 0.00000 2.07429 A74 2.13847 -0.00000 0.00000 -0.00000 -0.00000 2.13847 A75 2.06400 0.00000 0.00000 0.00000 0.00000 2.06400 A76 2.09697 -0.00000 0.00000 -0.00000 -0.00000 2.09697 A77 2.12219 -0.00000 0.00000 -0.00000 -0.00000 2.12219 A78 2.07743 0.00000 0.00000 0.00000 0.00000 2.07743 A79 2.12314 -0.00000 0.00000 -0.00000 -0.00000 2.12314 A80 2.08261 -0.00000 0.00000 0.00000 0.00000 2.08261 A81 2.07537 0.00000 0.00000 0.00000 0.00000 2.07537 A82 2.05636 0.00000 0.00000 -0.00000 -0.00000 2.05636 A83 2.15123 -0.00000 0.00000 -0.00000 -0.00000 2.15123 A84 3.14006 -0.00000 0.00000 0.00000 0.00000 3.14006 A85 3.14322 -0.00000 0.00000 0.00000 0.00000 3.14322 D1 -0.00011 -0.00000 0.00000 -0.00000 -0.00000 -0.00011 D2 3.13485 -0.00000 0.00000 -0.00001 -0.00001 3.13485 D3 0.00582 0.00000 0.00000 0.00000 0.00000 0.00582 D4 -3.11403 0.00000 0.00000 -0.00000 -0.00000 -3.11403 D5 1.19292 0.00000 0.00000 -0.00000 -0.00000 1.19292 D6 -0.90578 -0.00000 0.00000 -0.00000 -0.00000 -0.90579 D7 -2.98556 0.00000 0.00000 -0.00000 -0.00000 -2.98557 D8 0.00637 0.00000 0.00000 -0.00000 -0.00000 0.00637 D9 3.07665 -0.00000 0.00000 0.00000 0.00000 3.07666 D10 -0.00848 -0.00000 0.00000 0.00000 0.00000 -0.00848 D11 -3.13962 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0.00000 0.00000 -0.00302 D121 3.11986 0.00000 0.00000 0.00000 0.00000 3.11986 D122 0.00151 0.00000 0.00000 0.00000 0.00000 0.00151 D123 -0.01739 0.00000 0.00000 0.00000 0.00000 -0.01739 D124 -3.13574 0.00000 0.00000 -0.00000 -0.00000 -3.13574 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 0.000027 0.000004 NO Predicted change in Energy=-6.467342D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901160 8.086269 6.690731 2 9 0 -1.728363 11.014393 3.034134 3 9 0 2.309219 9.219927 -0.088463 4 8 0 1.183018 8.321552 4.465787 5 7 0 1.082118 11.276525 4.991510 6 7 0 2.353314 11.065649 5.388065 7 7 0 2.189137 12.999822 4.228906 8 7 0 -0.473194 7.322546 6.508633 9 7 0 3.562772 4.013024 12.045131 10 6 0 2.973068 12.125767 4.907892 11 6 0 1.006487 12.426889 4.299480 12 6 0 0.044195 10.308587 5.234527 13 6 0 0.064047 9.132850 4.228538 14 6 0 -1.251574 8.307425 4.386447 15 6 0 -1.243554 7.077589 3.477986 16 6 0 -1.419513 7.883125 5.814513 17 6 0 -2.169799 7.365882 8.062209 18 6 0 -0.873575 7.026027 7.791395 19 6 0 2.812872 4.525997 11.325770 20 6 0 0.072002 6.389153 8.713282 21 6 0 -0.186757 6.321705 10.085609 22 6 0 0.705700 5.710447 10.944433 23 6 0 1.886745 5.156840 10.440910 24 6 0 2.159089 5.225071 9.072427 25 6 0 1.257305 5.835990 8.221104 26 6 0 0.181197 9.636754 2.802572 27 6 0 1.215621 9.197564 1.983107 28 6 0 1.303573 9.659250 0.682828 29 6 0 0.394435 10.553034 0.148336 30 6 0 -0.638784 11.002668 0.958327 31 6 0 -0.723225 10.538860 2.255422 32 1 0 4.028643 12.277087 5.059652 33 1 0 0.081404 12.794391 3.887267 34 1 0 1.035043 7.887695 5.321170 35 1 0 -2.084298 8.956786 4.115802 36 1 0 -2.728259 7.215753 8.969668 37 1 0 -1.085773 6.764754 10.490631 38 1 0 0.501006 5.664346 12.004116 39 1 0 3.072654 4.797778 8.685259 40 1 0 1.460770 5.884283 7.161750 41 1 0 1.945476 8.504553 2.369596 42 1 0 0.500675 10.889583 -0.871970 43 1 0 -1.373824 11.707998 0.599938 44 1 0 -0.910508 10.826680 5.195705 45 1 0 0.187963 9.910932 6.236565 46 1 0 -0.384000 6.452766 3.711910 47 1 0 -2.151535 6.493608 3.618082 48 1 0 -1.181212 7.376841 2.433268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829086 0.000000 3 F 8.625005 5.410433 0.000000 4 O 4.656850 4.216297 4.776672 0.000000 5 N 5.378810 3.434943 5.616181 3.003071 0.000000 6 N 6.179251 4.712081 5.779359 3.122540 1.348208 7 N 7.490976 4.551507 5.739486 4.791096 2.185591 8 N 2.551755 5.222770 7.406993 2.813231 4.511608 9 N 9.329702 12.578288 13.263006 9.037317 10.424282 10 C 7.348647 5.181657 5.817917 4.227503 2.074583 11 C 6.311004 3.328010 5.588895 4.112495 1.344605 12 C 3.966655 2.912362 5.886402 2.415821 1.439876 13 C 3.993768 2.859989 4.866710 1.402351 2.492777 14 C 2.842494 3.063291 5.791090 2.435926 3.824628 15 C 3.753242 3.991299 5.470956 2.900249 5.032948 16 C 1.733293 4.198897 7.108840 2.963857 4.295423 17 C 1.713126 6.228005 9.483277 5.008887 5.941153 18 C 2.539031 6.266519 8.776989 4.119178 5.452598 19 C 8.173694 11.466181 12.351978 8.007623 9.417430 20 C 3.976256 7.542339 9.512577 4.796846 6.225618 21 C 4.691147 8.609365 10.869283 6.120300 7.218735 22 C 6.062009 9.830022 11.688136 7.001326 8.158445 23 C 6.750514 10.111393 11.294018 6.797994 8.233707 24 C 6.282121 9.224397 9.995165 5.635782 7.377930 25 C 4.969772 7.914211 9.033630 4.503993 6.329329 26 C 5.198337 2.365994 3.613904 2.345140 2.879576 27 C 6.351739 3.615600 2.342618 2.632899 3.659288 28 C 7.499930 4.069114 1.341349 4.014317 4.607533 29 C 7.729736 3.612056 2.345132 4.923592 4.944965 30 C 6.817932 2.344418 3.600646 4.775942 4.393526 31 C 5.516392 1.357507 4.053282 3.665506 3.359998 32 H 8.261087 6.232194 6.229425 4.908820 3.112520 33 H 6.238711 2.677963 5.791923 4.642685 2.127133 34 H 4.172389 4.758486 5.715111 0.970468 3.405152 35 H 2.838190 2.351689 6.086713 3.346844 4.021721 36 H 2.445658 7.117585 10.556639 6.066781 6.843580 37 H 4.413759 8.606491 11.378535 6.623426 7.436139 38 H 6.758144 10.679591 12.733509 8.021988 9.000605 39 H 7.104841 9.676325 9.854767 5.813059 7.718820 40 H 4.908873 7.316133 8.025707 3.644947 5.824912 41 H 6.506693 4.498666 2.585754 2.238045 3.911988 42 H 8.753599 4.499093 2.583111 5.962552 5.904930 43 H 7.248962 2.555797 4.497688 5.740231 5.050121 44 H 3.702385 2.318731 6.393021 3.345340 2.052953 45 H 3.616400 3.891722 6.706951 2.579132 2.052930 46 H 4.228215 4.803658 5.417882 2.552692 5.201493 47 H 3.541142 4.577943 6.408558 3.896052 5.934569 48 H 4.646235 3.727224 4.683930 3.257790 5.184091 6 7 8 9 10 6 N 0.000000 7 N 2.260892 0.000000 8 N 4.822410 6.672078 0.000000 9 N 9.773373 11.989278 7.608861 0.000000 10 C 1.318526 1.356297 6.124542 10.821484 0.000000 11 C 2.202711 1.316015 5.755356 11.718482 2.080451 12 C 2.434902 3.585358 3.287473 9.919618 3.462243 13 C 3.212625 4.412424 2.960517 9.977616 4.228649 14 C 4.648254 5.820817 2.465672 10.013753 5.718325 15 C 5.700042 6.886225 3.136603 10.290204 6.731168 16 C 4.954245 6.458878 1.300604 8.866873 6.173875 17 C 6.426343 8.089242 2.300858 7.743881 7.684745 18 C 5.701522 7.599853 1.376120 6.844971 7.008466 19 C 8.845031 11.070692 6.467126 1.158867 9.948433 20 C 6.175035 8.263947 2.455389 5.378911 7.470335 21 C 7.143100 9.194732 3.725384 4.819616 8.395259 22 C 7.890884 10.021671 4.864666 3.500805 9.095995 23 C 7.788642 10.009636 5.071725 2.586678 8.964392 24 C 6.908298 9.160096 4.230999 3.503762 8.100957 25 C 6.047866 8.253875 2.852549 4.823023 7.313174 26 C 3.666689 4.168511 4.417994 11.335178 4.292097 27 C 4.046952 4.522003 5.181522 11.559969 4.496371 28 C 5.021869 4.951597 6.523579 12.887427 5.169341 29 C 5.617361 5.085153 7.186251 13.940725 5.637039 30 C 5.345952 4.762610 6.661578 13.763191 5.468628 31 C 4.422222 4.293346 5.338258 12.521769 4.818345 32 H 2.093362 2.143891 6.849347 10.830913 1.077111 33 H 3.225294 2.145101 6.092637 12.481309 3.138543 34 H 3.441178 5.353393 2.001060 8.161748 4.678460 35 H 5.075269 5.883977 3.315424 10.918078 6.020531 36 H 7.312453 8.950479 3.339673 7.700196 8.550520 37 H 7.507409 9.423922 4.067271 5.621162 8.739658 38 H 8.739408 10.821871 5.822287 3.478930 9.910472 39 H 7.118647 9.376204 4.866744 3.484938 8.244867 40 H 5.548796 7.730653 2.497074 5.636260 6.806103 41 H 3.979535 4.870713 4.937482 10.789136 4.540053 42 H 6.530797 5.772603 8.255027 14.950418 6.406846 43 H 6.101667 5.247181 7.413232 14.648380 6.134205 44 H 3.278208 3.907051 3.767489 10.646632 4.105195 45 H 2.596549 4.192450 2.685310 8.939468 3.798378 46 H 5.619704 7.053529 2.930211 9.537920 6.699494 47 H 6.658082 7.845085 3.443727 10.479587 7.723106 48 H 5.901780 6.797168 4.136766 11.234258 6.777470 11 12 13 14 15 11 C 0.000000 12 C 2.507493 0.000000 13 C 3.426940 1.547503 0.000000 14 C 4.698552 2.530397 1.561129 0.000000 15 C 5.861104 3.896547 2.548969 1.529006 0.000000 16 C 5.369040 2.891660 2.505610 1.499202 2.477742 17 C 7.061213 4.642960 4.775907 3.903956 4.685739 18 C 6.700553 4.260878 4.244030 3.657668 4.329554 19 C 10.726409 8.843481 8.896619 8.886682 9.195266 20 C 7.537185 5.240656 5.257458 4.914582 5.441778 21 C 8.495669 6.283436 6.501594 6.128407 6.734156 22 C 9.452855 7.360945 7.564907 7.320000 7.836868 23 C 9.557491 7.552610 7.597661 7.512107 7.872125 24 C 8.716403 6.711512 6.566826 6.564445 6.804967 25 C 7.673461 5.513204 5.313543 5.206445 5.503911 26 C 3.272108 2.526763 1.516911 2.515673 3.005898 27 C 3.979680 3.630198 2.524335 3.557449 3.574422 28 C 4.563798 4.767141 3.792832 4.698191 4.578835 29 C 4.595425 5.104092 4.332911 5.070867 5.084121 30 C 3.987308 4.385669 3.832032 4.403618 4.703262 31 C 3.276389 3.084967 2.547518 3.130451 3.707533 32 H 3.119892 4.447628 5.127865 6.640190 7.571823 33 H 1.077384 2.827669 3.677451 4.707321 5.882588 34 H 4.652843 2.617252 1.920180 2.505694 3.040658 35 H 4.650624 2.758513 2.158494 1.090114 2.155236 36 H 7.931893 5.586001 5.826710 4.937435 5.690519 37 H 8.646830 6.439116 6.792921 6.298284 7.021392 38 H 10.263962 8.222226 8.525320 8.251442 8.816782 39 H 9.039216 7.172735 6.907020 7.035365 7.137428 40 H 7.155742 5.029447 4.594318 4.575012 4.723077 41 H 4.471115 3.882941 2.718491 3.785192 3.665332 42 H 5.418768 6.151035 5.412202 6.114643 6.041171 43 H 4.457499 5.044655 4.676066 5.090825 5.453514 44 H 2.653066 1.086915 2.180420 2.667934 4.137288 45 H 3.279073 1.087603 2.157068 2.840148 4.205571 46 H 6.161886 4.167622 2.765954 2.155793 1.088097 47 H 6.755829 4.689157 3.499580 2.165697 1.088619 48 H 5.811348 4.236014 2.803075 2.164681 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.425409 0.000000 18 C 2.222775 1.367128 0.000000 19 C 7.717340 6.598695 5.686109 0.000000 20 C 3.586005 2.530527 1.466151 4.220048 0.000000 21 C 4.711686 3.019421 2.496238 3.709493 1.398137 22 C 5.962646 4.395017 3.763842 2.447143 2.416661 23 C 6.306150 5.195540 4.258304 1.427813 2.792237 24 C 5.521381 4.933851 3.752537 2.448201 2.416610 25 C 4.140991 3.756443 2.478203 3.711443 1.397559 26 C 3.835267 6.192562 5.728594 10.280585 6.745022 27 C 4.832323 7.195249 6.543433 10.566934 7.381753 28 C 6.074867 8.472256 7.887050 11.912198 8.757767 29 C 6.521072 8.908570 8.512577 12.927066 9.528911 30 C 5.824400 8.126215 7.909464 12.702168 9.051467 31 C 4.494983 6.773415 6.558170 11.442452 7.717280 32 H 7.039824 8.459077 7.685557 10.041002 7.979459 33 H 5.485213 7.208799 7.030521 11.452449 8.019824 34 H 2.503649 4.249306 3.238411 7.107525 3.831383 35 H 2.116673 4.255869 4.324773 9.777412 5.690271 36 H 3.480403 1.076056 2.205488 6.594705 2.930950 37 H 4.819566 2.726480 2.720140 4.572628 2.154180 38 H 6.850005 5.056387 4.635803 2.664717 3.396908 39 H 6.159555 5.870832 4.619178 2.667142 3.396641 40 H 3.755855 4.023306 2.673798 4.583905 2.142620 41 H 4.855592 7.116032 6.287208 9.838411 6.944578 42 H 7.578586 9.968323 9.584859 13.950854 10.597862 43 H 6.467112 8.670239 8.595822 13.570300 9.808510 44 H 3.050659 4.666882 4.602600 9.546719 5.747200 45 H 2.621852 3.920370 3.444856 7.860513 4.307028 46 H 2.745752 4.790403 4.148555 8.479581 5.022520 47 H 2.700171 4.528959 4.396953 9.376848 5.560224 48 H 3.427233 5.715103 5.378404 10.156604 6.479556 21 22 23 24 25 21 C 0.000000 22 C 1.381194 0.000000 23 C 2.404696 1.398172 0.000000 24 C 2.780672 2.419160 1.396986 0.000000 25 C 2.407823 2.781465 2.405197 1.382456 0.000000 26 C 8.010466 9.054330 9.017911 7.917454 6.705543 27 C 8.711358 9.629401 9.397461 8.181032 7.086221 28 C 10.088239 11.011405 10.762525 9.527813 8.452518 29 C 10.816252 11.836522 11.716781 10.542323 9.389603 30 C 10.267571 11.381457 11.422407 10.346368 9.112500 31 C 8.909771 10.042625 10.138062 9.111292 7.850405 32 H 8.859820 9.423023 9.178430 8.326375 7.691737 33 H 8.965881 10.018763 10.224563 9.407298 8.281560 34 H 5.161880 6.039037 5.864700 4.735501 3.559286 35 H 6.795800 8.059343 8.379485 7.516659 6.144851 36 H 2.916141 4.237655 5.263264 5.278214 4.283552 37 H 1.081002 2.127646 3.379901 3.861484 3.391662 38 H 2.141450 1.080256 2.149756 3.396616 3.861687 39 H 3.860971 3.396955 2.148863 1.080315 2.142152 40 H 3.384470 3.861223 3.385782 2.138433 1.079797 41 H 8.297475 9.103401 8.738234 7.465157 6.467995 42 H 11.891451 12.903211 12.758008 11.564085 10.430498 43 H 10.972659 12.136871 12.263512 11.238011 9.974242 44 H 6.688032 7.863577 8.214857 7.471908 6.225708 45 H 5.276182 6.330572 6.569914 5.821060 4.656935 46 H 6.378097 7.351726 7.219082 6.058852 4.838092 47 H 6.761568 7.902693 8.040251 7.066862 5.765455 48 H 7.788490 8.875654 8.857939 7.737322 6.466810 26 27 28 29 30 26 C 0.000000 27 C 1.390843 0.000000 28 C 2.398656 1.382612 0.000000 29 C 2.816027 2.424465 1.382412 0.000000 30 C 2.437074 2.783414 2.377692 1.387731 0.000000 31 C 1.389658 2.373258 2.711950 2.385199 1.380110 32 H 5.183494 5.182826 5.782358 6.348295 6.342704 33 H 3.340238 4.224859 4.646636 4.370500 3.508223 34 H 3.183016 3.590407 4.972397 5.854282 5.615973 35 H 2.705439 3.936474 4.874058 4.942966 4.030483 36 H 7.235969 8.264006 9.534047 9.935017 9.104297 37 H 8.304206 9.142917 10.501432 11.113286 10.441481 38 H 10.027498 10.649644 12.032246 12.824591 12.320969 39 H 8.147528 8.229552 9.529032 10.638368 10.582103 40 H 5.892433 6.152744 7.500101 8.492483 8.311946 41 H 2.140567 1.078112 2.142557 3.396468 3.861432 42 H 3.895370 3.394929 2.139103 1.079619 2.158967 43 H 3.399962 3.862727 3.372343 2.159775 1.079916 44 H 2.887010 4.182729 5.160533 5.220507 4.249728 45 H 3.444928 4.433608 5.670267 6.125476 5.453000 46 H 3.359185 3.616830 4.722793 5.487915 5.324353 47 H 3.998257 4.617603 5.529446 5.916083 5.449251 48 H 2.664536 3.043433 3.800998 4.218031 3.951747 31 32 33 34 35 31 C 0.000000 32 H 5.784927 0.000000 33 H 2.897889 4.150035 0.000000 34 H 4.418030 5.319473 5.200112 0.000000 35 H 2.795799 7.020207 4.412449 3.510863 0.000000 36 H 7.755276 9.303819 8.052714 5.284458 5.196719 37 H 9.066089 9.275699 9.017940 5.699314 6.814726 38 H 10.967984 10.217541 10.811885 7.063303 8.930255 39 H 9.418679 8.366540 9.793575 5.001654 8.048071 40 H 7.106826 7.202828 7.770102 2.753659 5.593351 41 H 3.357589 5.080157 4.917397 3.149792 4.415068 42 H 3.376613 7.039593 5.143385 6.903033 5.941015 43 H 2.128565 7.028483 3.755591 6.533559 4.520536 44 H 2.960267 5.149506 2.562770 3.526832 2.457738 45 H 4.132077 4.662042 3.720873 2.376759 3.251338 46 H 4.351160 7.430380 6.361097 2.581167 3.053565 47 H 4.501220 8.586114 6.690167 3.872760 2.513860 48 H 3.199961 7.619245 5.749623 3.675967 2.478450 36 37 38 39 40 36 H 0.000000 37 H 2.283525 0.000000 38 H 4.694986 2.453448 0.000000 39 H 6.291112 4.941749 4.287088 0.000000 40 H 4.752825 4.282705 4.941461 2.469766 0.000000 41 H 8.189368 8.841186 10.147771 7.409339 5.483201 42 H 10.990035 12.191789 13.895924 11.621781 9.513961 43 H 9.595162 11.060942 13.042086 11.527998 9.219976 44 H 5.530443 6.675791 8.660053 8.024352 5.823708 45 H 4.820601 5.442234 7.169109 6.360965 4.323182 46 H 5.807041 6.822087 8.376487 6.278666 3.953194 47 H 5.430799 6.959978 8.834547 7.472903 5.096823 48 H 6.718915 8.081141 9.867301 7.989639 5.618392 41 42 43 44 45 41 H 0.000000 42 H 4.275929 0.000000 43 H 4.940800 2.519933 0.000000 44 H 4.640669 6.229934 4.702389 0.000000 45 H 4.474394 7.182397 6.118840 1.768791 0.000000 46 H 3.382025 6.440493 6.187211 4.648653 4.319715 47 H 4.731608 6.820511 6.074857 4.775411 4.899777 48 H 3.324450 5.108101 4.707136 4.427836 4.770884 46 47 48 46 H 0.000000 47 H 1.770494 0.000000 48 H 1.767593 1.767883 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393420 0.0703520 0.0656438 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.7055387312 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.6657161845 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65150.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= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 3004 1676. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2729 376. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54787844 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 -0.000000281 0.000000530 -0.000000618 2 9 0.000000997 0.000001051 0.000000244 3 9 0.000001053 0.000000747 0.000000420 4 8 0.000000114 -0.000000022 0.000000093 5 7 0.000000651 0.000000170 0.000000640 6 7 0.000000823 -0.000000586 0.000000927 7 7 0.000001119 -0.000000227 0.000001214 8 7 -0.000000485 -0.000000072 -0.000000285 9 7 -0.000002041 -0.000002297 -0.000000467 10 6 0.000001014 -0.000000551 0.000001290 11 6 0.000001068 0.000000088 0.000000980 12 6 0.000000417 -0.000000012 0.000000340 13 6 0.000000320 0.000000512 0.000000086 14 6 0.000000145 0.000000607 -0.000000297 15 6 -0.000000049 0.000000850 -0.000000536 16 6 -0.000000290 0.000000395 -0.000000493 17 6 -0.000000535 0.000000019 -0.000000659 18 6 -0.000000727 -0.000000288 -0.000000395 19 6 -0.000001963 -0.000001946 -0.000000613 20 6 -0.000001038 -0.000000638 -0.000000592 21 6 -0.000001211 -0.000000896 -0.000000658 22 6 -0.000001461 -0.000001336 -0.000000578 23 6 -0.000001611 -0.000001455 -0.000000541 24 6 -0.000001426 -0.000001247 -0.000000502 25 6 -0.000001100 -0.000000893 -0.000000370 26 6 0.000000715 0.000000611 0.000000182 27 6 0.000000682 0.000000565 0.000000298 28 6 0.000000892 0.000000886 0.000000464 29 6 0.000001346 0.000001164 0.000000453 30 6 0.000001298 0.000001234 0.000000440 31 6 0.000000972 0.000000977 0.000000290 32 1 0.000001025 -0.000000816 0.000001414 33 1 0.000001391 0.000000405 0.000000961 34 1 -0.000000137 -0.000000137 -0.000000044 35 1 0.000000303 0.000000891 -0.000000261 36 1 -0.000000840 -0.000000051 -0.000000739 37 1 -0.000001202 -0.000000745 -0.000000602 38 1 -0.000001683 -0.000001502 -0.000000625 39 1 -0.000001433 -0.000001412 -0.000000408 40 1 -0.000000919 -0.000000675 -0.000000429 41 1 0.000000456 0.000000315 0.000000237 42 1 0.000001540 0.000001385 0.000000565 43 1 0.000001513 0.000001519 0.000000463 44 1 0.000000636 0.000000359 0.000000323 45 1 0.000000240 -0.000000125 0.000000291 46 1 -0.000000258 0.000000568 -0.000000584 47 1 -0.000000234 0.000001032 -0.000000834 48 1 0.000000194 0.000001047 -0.000000485 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002297 RMS 0.000000861 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 0.000000041 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=-6.47D-12 R= 6.26D+00 Trust test= 6.26D+00 RLast= 7.80D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00173 0.00196 0.00310 0.00371 0.00691 Eigenvalues --- 0.00860 0.01142 0.01376 0.01700 0.01776 Eigenvalues --- 0.01839 0.01878 0.01945 0.02113 0.02127 Eigenvalues --- 0.02183 0.02194 0.02222 0.02231 0.02237 Eigenvalues --- 0.02247 0.02257 0.02267 0.02281 0.02296 Eigenvalues --- 0.02310 0.02319 0.02320 0.02335 0.02404 Eigenvalues --- 0.02503 0.02589 0.02658 0.03770 0.04565 Eigenvalues --- 0.04861 0.05001 0.05392 0.05463 0.05590 Eigenvalues --- 0.05706 0.06019 0.06601 0.06758 0.07133 Eigenvalues --- 0.07617 0.08081 0.08322 0.09526 0.12798 Eigenvalues --- 0.15292 0.15551 0.15887 0.15922 0.15996 Eigenvalues --- 0.16001 0.16001 0.16003 0.16006 0.16021 Eigenvalues --- 0.16031 0.16130 0.16233 0.16700 0.17182 Eigenvalues --- 0.19021 0.19625 0.20968 0.22059 0.22245 Eigenvalues --- 0.22712 0.23006 0.23139 0.23777 0.24111 Eigenvalues --- 0.24488 0.24647 0.24897 0.25001 0.25008 Eigenvalues --- 0.25607 0.25786 0.26023 0.26425 0.27438 Eigenvalues --- 0.29720 0.29863 0.30634 0.30965 0.32535 Eigenvalues --- 0.33769 0.34294 0.34803 0.34988 0.35047 Eigenvalues --- 0.35136 0.35329 0.35526 0.35894 0.35955 Eigenvalues --- 0.35992 0.36022 0.36034 0.36084 0.36179 Eigenvalues --- 0.36504 0.36575 0.36637 0.37341 0.38356 Eigenvalues --- 0.39233 0.41306 0.41933 0.42929 0.43212 Eigenvalues --- 0.43499 0.44250 0.46140 0.46472 0.47200 Eigenvalues --- 0.47266 0.47540 0.48007 0.48353 0.48635 Eigenvalues --- 0.48856 0.50051 0.51082 0.52332 0.52822 Eigenvalues --- 0.53079 0.53695 0.54955 0.56202 0.60955 Eigenvalues --- 0.64658 0.68365 1.29424 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 267 266 265 264 263 262 261 260 259 258 RFO step: Lambda=-3.49265114D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72891029D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005626 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27545 -0.00000 0.00000 -0.00000 -0.00000 3.27545 R2 3.23734 0.00000 0.00000 0.00000 0.00000 3.23734 R3 2.56532 -0.00000 0.00000 -0.00000 -0.00000 2.56532 R4 2.53478 0.00000 0.00000 0.00000 0.00000 2.53478 R5 2.65006 0.00000 0.00000 0.00000 0.00000 2.65006 R6 1.83392 -0.00000 0.00000 -0.00000 -0.00000 1.83392 R7 2.54774 0.00000 0.00000 0.00000 0.00000 2.54775 R8 2.54093 -0.00000 0.00000 -0.00000 -0.00000 2.54093 R9 2.72097 0.00000 0.00000 0.00000 0.00000 2.72097 R10 2.49165 -0.00000 0.00000 -0.00000 -0.00000 2.49165 R11 2.56303 0.00000 0.00000 0.00000 0.00000 2.56303 R12 2.48691 -0.00000 0.00000 -0.00000 -0.00000 2.48691 R13 2.45779 0.00000 0.00000 0.00000 0.00000 2.45779 R14 2.60049 -0.00000 0.00000 -0.00000 -0.00000 2.60049 R15 2.18994 0.00000 0.00000 0.00000 0.00000 2.18994 R16 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R17 2.03596 -0.00000 0.00000 -0.00000 -0.00000 2.03596 R18 2.92436 -0.00000 0.00000 -0.00000 -0.00000 2.92436 R19 2.05397 -0.00000 0.00000 0.00000 0.00000 2.05397 R20 2.05527 -0.00000 0.00000 0.00000 0.00000 2.05527 R21 2.95011 0.00000 0.00000 0.00000 0.00000 2.95011 R22 2.86655 -0.00000 0.00000 -0.00000 -0.00000 2.86655 R23 2.88940 -0.00000 0.00000 -0.00000 -0.00000 2.88940 R24 2.83308 0.00000 0.00000 -0.00000 -0.00000 2.83308 R25 2.06002 -0.00000 0.00000 -0.00000 -0.00000 2.06002 R26 2.05621 -0.00000 0.00000 -0.00000 -0.00000 2.05621 R27 2.05719 0.00000 0.00000 0.00000 0.00000 2.05719 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58350 -0.00000 0.00000 -0.00000 -0.00000 2.58350 R30 2.03345 0.00000 0.00000 0.00000 0.00000 2.03345 R31 2.77062 -0.00000 0.00000 -0.00000 -0.00000 2.77062 R32 2.69817 -0.00000 0.00000 0.00000 0.00000 2.69818 R33 2.64210 -0.00000 0.00000 -0.00000 -0.00000 2.64210 R34 2.64100 -0.00000 0.00000 -0.00000 -0.00000 2.64100 R35 2.61008 -0.00000 0.00000 0.00000 0.00000 2.61008 R36 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 R37 2.64216 -0.00000 0.00000 -0.00000 -0.00000 2.64216 R38 2.04139 -0.00000 0.00000 -0.00000 -0.00000 2.04139 R39 2.63992 -0.00000 0.00000 0.00000 0.00000 2.63992 R40 2.61246 -0.00000 0.00000 -0.00000 -0.00000 2.61246 R41 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R42 2.04052 0.00000 0.00000 0.00000 0.00000 2.04052 R43 2.62831 -0.00000 0.00000 -0.00000 -0.00000 2.62831 R44 2.62607 -0.00000 0.00000 0.00000 0.00000 2.62607 R45 2.61276 -0.00000 0.00000 0.00000 0.00000 2.61276 R46 2.03734 -0.00000 0.00000 -0.00000 -0.00000 2.03734 R47 2.61238 -0.00000 0.00000 -0.00000 -0.00000 2.61238 R48 2.62243 -0.00000 0.00000 0.00000 0.00000 2.62243 R49 2.04018 -0.00000 0.00000 -0.00000 -0.00000 2.04018 R50 2.60803 -0.00000 0.00000 -0.00000 -0.00000 2.60803 R51 2.04074 0.00000 0.00000 0.00000 0.00000 2.04075 A1 1.56128 -0.00000 0.00000 0.00000 0.00000 1.56128 A2 1.86094 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000355 0.000006 NO RMS Displacement 0.000056 0.000004 NO Predicted change in Energy=-2.737204D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901142 8.086295 6.690736 2 9 0 -1.728375 11.014372 3.034125 3 9 0 2.309245 9.219958 -0.088450 4 8 0 1.183030 8.321566 4.465793 5 7 0 1.082091 11.276541 4.991514 6 7 0 2.353290 11.065680 5.388073 7 7 0 2.189091 12.999850 4.228910 8 7 0 -0.473189 7.322531 6.508626 9 7 0 3.562747 4.012974 12.045123 10 6 0 2.973031 12.125806 4.907900 11 6 0 1.006448 12.426902 4.299482 12 6 0 0.044181 10.308589 5.234527 13 6 0 0.064051 9.132852 4.228538 14 6 0 -1.251562 8.307412 4.386440 15 6 0 -1.243519 7.077572 3.477986 16 6 0 -1.419505 7.883118 5.814508 17 6 0 -2.169781 7.365910 8.062216 18 6 0 -0.873565 7.026032 7.791394 19 6 0 2.812853 4.525956 11.325763 20 6 0 0.072007 6.389150 8.713279 21 6 0 -0.186708 6.321789 10.085619 22 6 0 0.705742 5.710519 10.944442 23 6 0 1.886735 5.156813 10.440905 24 6 0 2.159035 5.224959 9.072409 25 6 0 1.257259 5.835891 8.221087 26 6 0 0.181203 9.636757 2.802573 27 6 0 1.215637 9.197580 1.983114 28 6 0 1.303590 9.659268 0.682835 29 6 0 0.394444 10.553040 0.148339 30 6 0 -0.638785 11.002661 0.958323 31 6 0 -0.723227 10.538852 2.255418 32 1 0 4.028604 12.277139 5.059663 33 1 0 0.081361 12.794392 3.887266 34 1 0 1.035054 7.887702 5.321172 35 1 0 -2.084292 8.956762 4.115787 36 1 0 -2.728236 7.215792 8.969679 37 1 0 -1.085681 6.764920 10.490648 38 1 0 0.501084 5.664486 12.004135 39 1 0 3.072560 4.797590 8.685231 40 1 0 1.460688 5.884120 7.161723 41 1 0 1.945499 8.504579 2.369606 42 1 0 0.500685 10.889591 -0.871967 43 1 0 -1.373832 11.707982 0.599931 44 1 0 -0.910529 10.826668 5.195703 45 1 0 0.187951 9.910934 6.236566 46 1 0 -0.383967 6.452754 3.711927 47 1 0 -2.151499 6.493587 3.618070 48 1 0 -1.181161 7.376818 2.433268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829060 0.000000 3 F 8.625004 5.410432 0.000000 4 O 4.656842 4.216297 4.776673 0.000000 5 N 5.378770 3.434942 5.616180 3.003073 0.000000 6 N 6.179217 4.712079 5.779354 3.122542 1.348209 7 N 7.490933 4.551502 5.739479 4.791097 2.185591 8 N 2.551755 5.222771 7.406996 2.813236 4.511620 9 N 9.329698 12.578300 13.263015 9.037326 10.424321 10 C 7.348609 5.181653 5.817910 4.227505 2.074583 11 C 6.310960 3.328006 5.588893 4.112496 1.344604 12 C 3.966618 2.912362 5.886401 2.415820 1.439877 13 C 3.993754 2.859988 4.866710 1.402351 2.492778 14 C 2.842496 3.063289 5.791091 2.435926 3.824628 15 C 3.753264 3.991302 5.470962 2.900245 5.032948 16 C 1.733293 4.198890 7.108842 2.963858 4.295418 17 C 1.713126 6.227986 9.483277 5.008880 5.941121 18 C 2.539030 6.266511 8.776989 4.119176 5.452590 19 C 8.173691 11.466192 12.351985 8.007631 9.417464 20 C 3.976254 7.542337 9.512579 4.796847 6.225624 21 C 4.691147 8.609334 10.869262 6.120272 7.218678 22 C 6.062008 9.830000 11.688119 7.001305 8.158406 23 C 6.750510 10.111400 11.294024 6.798001 8.233734 24 C 6.282117 9.224431 9.995195 5.635820 7.378018 25 C 4.969768 7.914244 9.033660 4.504035 6.329416 26 C 5.198326 2.365994 3.613904 2.345141 2.879575 27 C 6.351734 3.615600 2.342618 2.632900 3.659287 28 C 7.499925 4.069113 1.341349 4.014318 4.607532 29 C 7.729727 3.612056 2.345131 4.923592 4.944963 30 C 6.817917 2.344418 3.600645 4.775942 4.393524 31 C 5.516375 1.357507 4.053282 3.665506 3.359997 32 H 8.261050 6.232190 6.229416 4.908822 3.112520 33 H 6.238666 2.677959 5.791923 4.642687 2.127134 34 H 4.172382 4.758486 5.715111 0.970468 3.405160 35 H 2.838189 2.351686 6.086711 3.346844 4.021723 36 H 2.445661 7.117565 10.556639 6.066773 6.843542 37 H 4.413759 8.606430 11.378491 6.623373 7.436023 38 H 6.758144 10.679553 12.733478 8.021953 9.000533 39 H 7.104837 9.676381 9.854820 5.813122 7.718958 40 H 4.908866 7.316193 8.025764 3.645034 5.825062 41 H 6.506692 4.498666 2.585754 2.238046 3.911987 42 H 8.753591 4.499093 2.583111 5.962552 5.904928 43 H 7.248944 2.555797 4.497688 5.740231 5.050119 44 H 3.702338 2.318733 6.393023 3.345339 2.052953 45 H 3.616362 3.891723 6.706949 2.579130 2.052930 46 H 4.228229 4.803666 5.417904 2.552694 5.201499 47 H 3.541181 4.577939 6.408560 3.896053 5.934569 48 H 4.646259 3.727234 4.683926 3.257776 5.184088 6 7 8 9 10 6 N 0.000000 7 N 2.260892 0.000000 8 N 4.822425 6.672090 0.000000 9 N 9.773422 11.989331 7.608860 0.000000 10 C 1.318526 1.356297 6.124557 10.821542 0.000000 11 C 2.202711 1.316014 5.755366 11.718524 2.080452 12 C 2.434902 3.585358 3.287482 9.919642 3.462243 13 C 3.212625 4.412422 2.960522 9.977627 4.228648 14 C 4.648255 5.820815 2.465670 10.013750 5.718325 15 C 5.700041 6.886224 3.136589 10.290179 6.731167 16 C 4.954243 6.458872 1.300605 8.866872 6.173872 17 C 6.426314 8.089208 2.300859 7.743876 7.684714 18 C 5.701517 7.599845 1.376120 6.844969 7.008461 19 C 8.845075 11.070739 6.467125 1.158867 9.948484 20 C 6.175045 8.263955 2.455389 5.378909 7.470346 21 C 7.143041 9.194670 3.725377 4.819616 8.395197 22 C 7.890844 10.021629 4.864661 3.500805 9.095952 23 C 7.788677 10.009672 5.071724 2.586678 8.964432 24 C 6.908407 9.160202 4.231003 3.503762 8.101074 25 C 6.047971 8.253975 2.852556 4.823023 7.313284 26 C 3.666687 4.168507 4.417997 11.335189 4.292094 27 C 4.046949 4.521998 5.181525 11.559979 4.496366 28 C 5.021865 4.951591 6.523582 12.887436 5.169334 29 C 5.617356 5.085145 7.186253 13.940735 5.637032 30 C 5.345948 4.762603 6.661579 13.763202 5.468622 31 C 4.422220 4.293341 5.338260 12.521781 4.818340 32 H 2.093362 2.143891 6.849363 10.830979 1.077111 33 H 3.225295 2.145101 6.092645 12.481346 3.138543 34 H 3.441187 5.353400 2.001064 8.161757 4.678469 35 H 5.075271 5.883975 3.315425 10.918080 6.020531 36 H 7.312418 8.950437 3.339673 7.700187 8.550481 37 H 7.507285 9.423791 4.067257 5.621164 8.739526 38 H 8.739328 10.821787 5.822280 3.478930 9.910385 39 H 7.118817 9.376373 4.866751 3.484936 8.245052 40 H 5.548977 7.730820 2.497087 5.636261 6.806287 41 H 3.979532 4.870709 4.937486 10.789144 4.540048 42 H 6.530792 5.772595 8.255029 14.950428 6.406839 43 H 6.101663 5.247174 7.413233 14.648392 6.134199 44 H 3.278208 3.907052 3.767494 10.646652 4.105195 45 H 2.596550 4.192451 2.685322 8.939492 3.798378 46 H 5.619708 7.053535 2.930187 9.537884 6.699500 47 H 6.658084 7.845082 3.443718 10.479565 7.723106 48 H 5.901772 6.797163 4.136752 11.234228 6.777462 11 12 13 14 15 11 C 0.000000 12 C 2.507492 0.000000 13 C 3.426939 1.547503 0.000000 14 C 4.698550 2.530397 1.561129 0.000000 15 C 5.861104 3.896546 2.548969 1.529006 0.000000 16 C 5.369033 2.891653 2.505609 1.499202 2.477742 17 C 7.061178 4.642931 4.775896 3.903957 4.685751 18 C 6.700544 4.260869 4.244026 3.657666 4.329550 19 C 10.726447 8.843502 8.896629 8.886679 9.195243 20 C 7.537190 5.240657 5.257459 4.914580 5.441767 21 C 8.495611 6.283388 6.501566 6.128397 6.734156 22 C 9.452816 7.360913 7.564887 7.319992 7.836863 23 C 9.557519 7.552626 7.597668 7.512105 7.872105 24 C 8.716494 6.711574 6.566862 6.564449 6.804933 25 C 7.673547 5.513268 5.313582 5.206450 5.503878 26 C 3.272106 2.526763 1.516911 2.515673 3.005901 27 C 3.979679 3.630198 2.524335 3.557450 3.574427 28 C 4.563795 4.767140 3.792832 4.698192 4.578841 29 C 4.595422 5.104092 4.332911 5.070867 5.084128 30 C 3.987305 4.385669 3.832032 4.403618 4.703268 31 C 3.276386 3.084968 2.547517 3.130451 3.707538 32 H 3.119893 4.447628 5.127864 6.640190 7.571822 33 H 1.077384 2.827670 3.677451 4.707319 5.882589 34 H 4.652849 2.617256 1.920181 2.505692 3.040648 35 H 4.650622 2.758516 2.158494 1.090113 2.155236 36 H 7.931852 5.585969 5.826698 4.937436 5.690534 37 H 8.646709 6.439020 6.792865 6.298266 7.021402 38 H 10.263886 8.222168 8.525285 8.251430 8.816783 39 H 9.039359 7.172833 6.907079 7.035374 7.137384 40 H 7.155890 5.029563 4.594391 4.575023 4.723027 41 H 4.471113 3.882941 2.718491 3.785194 3.665336 42 H 5.418765 6.151035 5.412202 6.114644 6.041178 43 H 4.457495 5.044655 4.676066 5.090824 5.453520 44 H 2.653066 1.086915 2.180419 2.667932 4.137288 45 H 3.279074 1.087603 2.157068 2.840149 4.205569 46 H 6.161892 4.167623 2.765959 2.155793 1.088097 47 H 6.755826 4.689156 3.499580 2.165697 1.088619 48 H 5.811346 4.236012 2.803070 2.164681 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.425410 0.000000 18 C 2.222774 1.367128 0.000000 19 C 7.717339 6.598691 5.686107 0.000000 20 C 3.586004 2.530526 1.466151 4.220047 0.000000 21 C 4.711680 3.019425 2.496237 3.709493 1.398137 22 C 5.962641 4.395018 3.763841 2.447143 2.416661 23 C 6.306148 5.195536 4.258302 1.427813 2.792236 24 C 5.521383 4.933843 3.752536 2.448201 2.416609 25 C 4.140994 3.756435 2.478202 3.711443 1.397559 26 C 3.835266 6.192553 5.728591 10.280595 6.745022 27 C 4.832324 7.195245 6.543432 10.566942 7.381754 28 C 6.074867 8.472252 7.887049 11.912207 8.757768 29 C 6.521071 8.908564 8.512575 12.927075 9.528912 30 C 5.824397 8.126204 7.909460 12.702177 9.051467 31 C 4.494980 6.773402 6.558165 11.442462 7.717279 32 H 7.039823 8.459048 7.685554 10.041061 7.979473 33 H 5.485205 7.208764 7.030511 11.452481 8.019826 34 H 2.503649 4.249300 3.238409 7.107532 3.831384 35 H 2.116673 4.255869 4.324773 9.777414 5.690272 36 H 3.480404 1.076056 2.205487 6.594696 2.930946 37 H 4.819554 2.726490 2.720137 4.572629 2.154179 38 H 6.849999 5.056392 4.635802 2.664716 3.396907 39 H 6.159560 5.870823 4.619177 2.667141 3.396641 40 H 3.755861 4.023295 2.673796 4.583905 2.142620 41 H 4.855595 7.116031 6.287209 9.838419 6.944580 42 H 7.578585 9.968317 9.584856 13.950863 10.597862 43 H 6.467108 8.670226 8.595817 13.570310 9.808509 44 H 3.050649 4.666847 4.602588 9.546737 5.747198 45 H 2.621848 3.920338 3.444846 7.860536 4.307031 46 H 2.745747 4.790407 4.148542 8.479546 5.022497 47 H 2.700177 4.528986 4.396959 9.376828 5.560221 48 H 3.427234 5.715115 5.378399 10.156576 6.479542 21 22 23 24 25 21 C 0.000000 22 C 1.381194 0.000000 23 C 2.404696 1.398172 0.000000 24 C 2.780672 2.419160 1.396987 0.000000 25 C 2.407824 2.781466 2.405197 1.382456 0.000000 26 C 8.010438 9.054310 9.017918 7.917488 6.705578 27 C 8.711334 9.629382 9.397468 8.181065 7.086255 28 C 10.088215 11.011386 10.762531 9.527845 8.452550 29 C 10.816227 11.836502 11.716788 10.542356 9.389634 30 C 10.267544 11.381437 11.422414 10.346401 9.112532 31 C 8.909743 10.042604 10.138069 9.111326 7.850438 32 H 8.859757 9.422980 9.178476 8.326504 7.691856 33 H 8.965826 10.018725 10.224587 9.407377 8.281636 34 H 5.161854 6.039018 5.864706 4.735537 3.559328 35 H 6.795793 8.059337 8.379485 7.516666 6.144859 36 H 2.916150 4.237658 5.263255 5.278199 4.283537 37 H 1.081002 2.127648 3.379902 3.861484 3.391662 38 H 2.141451 1.080256 2.149756 3.396617 3.861688 39 H 3.860971 3.396955 2.148863 1.080315 2.142152 40 H 3.384470 3.861224 3.385783 2.138434 1.079798 41 H 8.297453 9.103383 8.738240 7.465190 6.468029 42 H 11.891426 12.903192 12.758015 11.564116 10.430529 43 H 10.972630 12.136849 12.263518 11.238043 9.974273 44 H 6.687984 7.863544 8.214870 7.471962 6.225762 45 H 5.276129 6.330537 6.569931 5.821129 4.657008 46 H 6.378088 7.351711 7.219050 6.058804 4.838044 47 H 6.761591 7.902706 8.040235 7.066820 5.765412 48 H 7.788485 8.875643 8.857915 7.737286 6.466777 26 27 28 29 30 26 C 0.000000 27 C 1.390842 0.000000 28 C 2.398655 1.382612 0.000000 29 C 2.816027 2.424465 1.382412 0.000000 30 C 2.437074 2.783414 2.377692 1.387731 0.000000 31 C 1.389658 2.373258 2.711950 2.385199 1.380110 32 H 5.183490 5.182820 5.782350 6.348287 6.342697 33 H 3.340238 4.224859 4.646636 4.370499 3.508222 34 H 3.183017 3.590407 4.972396 5.854282 5.615973 35 H 2.705437 3.936473 4.874055 4.942963 4.030480 36 H 7.235959 8.264001 9.534043 9.935009 9.104285 37 H 8.304152 9.142868 10.501384 11.113235 10.441426 38 H 10.027463 10.649611 12.032212 12.824557 12.320933 39 H 8.147585 8.229608 9.529087 10.638423 10.582159 40 H 5.892500 6.152809 7.500160 8.492541 8.312004 41 H 2.140567 1.078112 2.142557 3.396468 3.861432 42 H 3.895370 3.394929 2.139103 1.079619 2.158967 43 H 3.399962 3.862728 3.372343 2.159775 1.079916 44 H 2.887012 4.182731 5.160535 5.220509 4.249730 45 H 3.444928 4.433607 5.670266 6.125476 5.453000 46 H 3.359199 3.616849 4.722814 5.487935 5.324370 47 H 3.998257 4.617604 5.529447 5.916082 5.449248 48 H 2.664535 3.043428 3.800997 4.218035 3.951755 31 32 33 34 35 31 C 0.000000 32 H 5.784923 0.000000 33 H 2.897887 4.150035 0.000000 34 H 4.418031 5.319482 5.200118 0.000000 35 H 2.795796 7.020207 4.412446 3.510863 0.000000 36 H 7.755262 9.303782 8.052673 5.284451 5.196721 37 H 9.066033 9.275563 9.017826 5.699266 6.814709 38 H 10.967948 10.217450 10.811813 7.063272 8.930246 39 H 9.418736 8.366745 9.793701 5.001711 8.048084 40 H 7.106887 7.203024 7.770230 2.753749 5.593366 41 H 3.357589 5.080152 4.917397 3.149792 4.415068 42 H 3.376613 7.039583 5.143384 6.903033 5.941012 43 H 2.128565 7.028475 3.755589 6.533559 4.520532 44 H 2.960269 5.149506 2.562771 3.526834 2.457740 45 H 4.132077 4.662043 3.720874 2.376762 3.251344 46 H 4.351174 7.430386 6.361104 2.581155 3.053566 47 H 4.501217 8.586114 6.690164 3.872756 2.513856 48 H 3.199968 7.619236 5.749625 3.675949 2.478455 36 37 38 39 40 36 H 0.000000 37 H 2.283555 0.000000 38 H 4.694996 2.453451 0.000000 39 H 6.291093 4.941749 4.287088 0.000000 40 H 4.752804 4.282704 4.941461 2.469768 0.000000 41 H 8.189367 8.841141 10.147739 7.409396 5.483268 42 H 10.990029 12.191739 13.895889 11.621835 9.514017 43 H 9.595148 11.060885 13.042049 11.528053 9.220032 44 H 5.530405 6.675696 8.659996 8.024437 5.823804 45 H 4.820565 5.442128 7.169047 6.361070 4.323310 46 H 5.807046 6.822090 8.376479 6.278606 3.953124 47 H 5.430832 6.960024 8.834574 7.472839 5.096747 48 H 6.718932 8.081146 9.867296 7.989593 5.618345 41 42 43 44 45 41 H 0.000000 42 H 4.275929 0.000000 43 H 4.940800 2.519934 0.000000 44 H 4.640669 6.229936 4.702391 0.000000 45 H 4.474392 7.182396 6.118840 1.768792 0.000000 46 H 3.382043 6.440514 6.187227 4.648653 4.319711 47 H 4.731611 6.820511 6.074854 4.775409 4.899777 48 H 3.324439 5.108107 4.707147 4.427838 4.770879 46 47 48 46 H 0.000000 47 H 1.770494 0.000000 48 H 1.767592 1.767883 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393428 0.0703518 0.0656439 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.7057591439 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.6659365883 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65150.chk" B after Tr= 0.000028 0.000019 -0.000025 Rot= 1.000000 -0.000001 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 2926 2769. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2370 2198. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54787844 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 -0.000000295 0.000000532 -0.000000602 2 9 0.000000961 0.000001062 0.000000257 3 9 0.000000957 0.000000783 0.000000498 4 8 0.000000067 0.000000083 0.000000036 5 7 0.000000816 -0.000000297 0.000000743 6 7 0.000000485 -0.000000405 0.000000912 7 7 0.000001267 -0.000000112 0.000001376 8 7 -0.000000397 -0.000000058 -0.000000385 9 7 -0.000002126 -0.000002342 -0.000000541 10 6 0.000000989 -0.000000552 0.000001107 11 6 0.000001304 0.000000197 0.000000928 12 6 0.000000476 0.000000270 0.000000398 13 6 0.000000384 0.000000117 0.000000100 14 6 0.000000061 0.000000688 -0.000000250 15 6 -0.000000081 0.000000789 -0.000000647 16 6 -0.000000246 0.000000386 -0.000000413 17 6 -0.000000685 -0.000000005 -0.000000636 18 6 -0.000000699 -0.000000189 -0.000000522 19 6 -0.000001740 -0.000001875 -0.000000390 20 6 -0.000001021 -0.000000667 -0.000000559 21 6 -0.000001272 -0.000000913 -0.000000570 22 6 -0.000001692 -0.000001269 -0.000000509 23 6 -0.000001557 -0.000001583 -0.000000589 24 6 -0.000001294 -0.000001278 -0.000000556 25 6 -0.000001125 -0.000000776 -0.000000492 26 6 0.000000619 0.000000692 0.000000254 27 6 0.000000662 0.000000598 0.000000277 28 6 0.000001149 0.000000769 0.000000340 29 6 0.000001235 0.000001202 0.000000498 30 6 0.000001278 0.000001284 0.000000386 31 6 0.000001052 0.000000947 0.000000309 32 1 0.000000959 -0.000000830 0.000001392 33 1 0.000001253 0.000000376 0.000000927 34 1 -0.000000131 -0.000000166 -0.000000000 35 1 0.000000332 0.000000906 -0.000000271 36 1 -0.000000883 0.000000001 -0.000000796 37 1 -0.000001171 -0.000000826 -0.000000599 38 1 -0.000001699 -0.000001525 -0.000000586 39 1 -0.000001376 -0.000001414 -0.000000441 40 1 -0.000000889 -0.000000669 -0.000000407 41 1 0.000000470 0.000000275 0.000000236 42 1 0.000001541 0.000001389 0.000000546 43 1 0.000001533 0.000001512 0.000000451 44 1 0.000000611 0.000000366 0.000000350 45 1 0.000000209 -0.000000152 0.000000297 46 1 -0.000000226 0.000000576 -0.000000558 47 1 -0.000000203 0.000001031 -0.000000827 48 1 0.000000138 0.000001070 -0.000000473 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002342 RMS 0.000000861 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 0.000000034 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= 4.64D-11 DEPred=-2.74D-11 R=-1.69D+00 Trust test=-1.69D+00 RLast= 1.62D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00173 0.00196 0.00310 0.00371 0.00691 Eigenvalues --- 0.00860 0.01142 0.01376 0.01700 0.01776 Eigenvalues --- 0.01839 0.01878 0.01945 0.02113 0.02127 Eigenvalues --- 0.02183 0.02194 0.02222 0.02231 0.02237 Eigenvalues --- 0.02247 0.02257 0.02267 0.02281 0.02296 Eigenvalues --- 0.02310 0.02319 0.02320 0.02335 0.02404 Eigenvalues --- 0.02503 0.02589 0.02658 0.03770 0.04565 Eigenvalues --- 0.04861 0.05001 0.05392 0.05463 0.05590 Eigenvalues --- 0.05706 0.06019 0.06601 0.06758 0.07133 Eigenvalues --- 0.07617 0.08081 0.08322 0.09526 0.12798 Eigenvalues --- 0.15292 0.15551 0.15887 0.15922 0.15996 Eigenvalues --- 0.16001 0.16001 0.16003 0.16006 0.16021 Eigenvalues --- 0.16031 0.16130 0.16233 0.16700 0.17182 Eigenvalues --- 0.19021 0.19625 0.20968 0.22059 0.22245 Eigenvalues --- 0.22712 0.23006 0.23139 0.23777 0.24111 Eigenvalues --- 0.24488 0.24647 0.24897 0.25001 0.25008 Eigenvalues --- 0.25607 0.25786 0.26023 0.26425 0.27438 Eigenvalues --- 0.29720 0.29863 0.30634 0.30965 0.32535 Eigenvalues --- 0.33769 0.34294 0.34803 0.34988 0.35047 Eigenvalues --- 0.35136 0.35329 0.35526 0.35894 0.35955 Eigenvalues --- 0.35992 0.36022 0.36034 0.36084 0.36179 Eigenvalues --- 0.36504 0.36575 0.36637 0.37341 0.38356 Eigenvalues --- 0.39233 0.41306 0.41933 0.42929 0.43212 Eigenvalues --- 0.43499 0.44250 0.46140 0.46472 0.47200 Eigenvalues --- 0.47266 0.47540 0.48007 0.48353 0.48635 Eigenvalues --- 0.48856 0.50051 0.51082 0.52332 0.52822 Eigenvalues --- 0.53079 0.53695 0.54955 0.56202 0.60955 Eigenvalues --- 0.64658 0.68365 1.29424 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 268 267 266 265 264 263 262 261 260 259 RFO step: Lambda=-1.88105814D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72891032D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003667 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27545 -0.00000 0.00000 -0.00000 -0.00000 3.27545 R2 3.23734 -0.00000 0.00000 -0.00000 -0.00000 3.23734 R3 2.56532 0.00000 0.00000 0.00000 0.00000 2.56532 R4 2.53478 -0.00000 0.00000 -0.00000 -0.00000 2.53478 R5 2.65006 -0.00000 0.00000 -0.00000 -0.00000 2.65006 R6 1.83392 0.00000 0.00000 0.00000 0.00000 1.83392 R7 2.54775 -0.00000 0.00000 -0.00000 -0.00000 2.54774 R8 2.54093 0.00000 0.00000 0.00000 0.00000 2.54093 R9 2.72097 -0.00000 0.00000 -0.00000 -0.00000 2.72097 R10 2.49165 0.00000 0.00000 0.00000 0.00000 2.49165 R11 2.56303 -0.00000 0.00000 0.00000 0.00000 2.56303 R12 2.48691 -0.00000 0.00000 -0.00000 -0.00000 2.48691 R13 2.45779 0.00000 0.00000 -0.00000 -0.00000 2.45779 R14 2.60049 0.00000 0.00000 0.00000 0.00000 2.60049 R15 2.18994 0.00000 0.00000 0.00000 0.00000 2.18994 R16 2.03545 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R35 2.61008 0.00000 0.00000 -0.00000 -0.00000 2.61008 R36 2.04280 -0.00000 0.00000 -0.00000 -0.00000 2.04280 R37 2.64216 0.00000 0.00000 0.00000 0.00000 2.64216 R38 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R39 2.63992 0.00000 0.00000 0.00000 0.00000 2.63992 R40 2.61246 0.00000 0.00000 0.00000 0.00000 2.61246 R41 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R42 2.04052 -0.00000 0.00000 -0.00000 -0.00000 2.04052 R43 2.62831 0.00000 0.00000 0.00000 0.00000 2.62831 R44 2.62607 -0.00000 0.00000 -0.00000 -0.00000 2.62607 R45 2.61276 0.00000 0.00000 0.00000 0.00000 2.61276 R46 2.03734 0.00000 0.00000 0.00000 0.00000 2.03734 R47 2.61238 0.00000 0.00000 0.00000 0.00000 2.61238 R48 2.62243 -0.00000 0.00000 -0.00000 -0.00000 2.62243 R49 2.04018 0.00000 0.00000 0.00000 0.00000 2.04018 R50 2.60803 0.00000 0.00000 0.00000 0.00000 2.60803 R51 2.04075 -0.00000 0.00000 -0.00000 -0.00000 2.04074 A1 1.56128 -0.00000 0.00000 -0.00000 -0.00000 1.56128 A2 1.86094 0.00000 0.00000 -0.00000 -0.00000 1.86094 A3 1.91584 -0.00000 0.00000 -0.00000 -0.00000 1.91584 A4 2.12337 0.00000 0.00000 0.00000 0.00000 2.12337 A5 2.24138 0.00000 0.00000 0.00000 0.00000 2.24138 A6 1.78269 0.00000 0.00000 0.00000 0.00000 1.78269 A7 1.78443 -0.00000 0.00000 -0.00000 -0.00000 1.78443 A8 1.95915 -0.00000 0.00000 0.00000 0.00000 1.95915 A9 2.01394 0.00000 0.00000 -0.00000 -0.00000 2.01394 A10 2.12032 -0.00000 0.00000 -0.00000 -0.00000 2.12032 A11 2.14890 -0.00000 0.00000 0.00000 0.00000 2.14890 A12 1.92785 0.00000 0.00000 0.00000 0.00000 1.92785 A13 2.13772 -0.00000 0.00000 -0.00000 -0.00000 2.13772 A14 2.21756 0.00000 0.00000 0.00000 0.00000 2.21756 A15 1.97336 -0.00000 0.00000 -0.00000 -0.00000 1.97336 A16 1.88252 0.00000 0.00000 0.00000 0.00000 1.88252 A17 1.88178 0.00000 0.00000 0.00000 0.00000 1.88178 A18 1.92858 0.00000 0.00000 0.00000 0.00000 1.92858 A19 1.89594 -0.00000 0.00000 0.00000 0.00000 1.89594 A20 1.90001 -0.00000 0.00000 -0.00000 -0.00000 1.90001 A21 1.91750 -0.00000 0.00000 0.00000 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2.09695 A59 2.09223 -0.00000 0.00000 -0.00000 -0.00000 2.09222 A60 2.09169 -0.00000 0.00000 0.00000 0.00000 2.09169 A61 2.09049 0.00000 0.00000 0.00000 0.00000 2.09049 A62 2.10100 0.00000 0.00000 -0.00000 -0.00000 2.10100 A63 2.10747 0.00000 0.00000 0.00000 0.00000 2.10747 A64 2.08015 0.00000 0.00000 0.00000 0.00000 2.08015 A65 2.09555 -0.00000 0.00000 -0.00000 -0.00000 2.09555 A66 2.10181 -0.00000 0.00000 -0.00000 -0.00000 2.10180 A67 2.13590 0.00000 0.00000 0.00000 0.00000 2.13590 A68 2.04547 -0.00000 0.00000 -0.00000 -0.00000 2.04547 A69 2.08975 0.00000 0.00000 0.00000 0.00000 2.08975 A70 2.08893 -0.00000 0.00000 -0.00000 -0.00000 2.08893 A71 2.10449 -0.00000 0.00000 -0.00000 -0.00000 2.10449 A72 2.07042 0.00000 0.00000 0.00000 0.00000 2.07042 A73 2.07429 0.00000 0.00000 0.00000 0.00000 2.07429 A74 2.13847 -0.00000 0.00000 -0.00000 -0.00000 2.13847 A75 2.06400 0.00000 0.00000 0.00000 0.00000 2.06400 A76 2.09697 -0.00000 0.00000 -0.00000 -0.00000 2.09697 A77 2.12219 -0.00000 0.00000 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0.00000 0.00000 -0.01415 D103 -0.00351 -0.00000 0.00000 0.00000 0.00000 -0.00351 D104 3.13152 0.00000 0.00000 0.00000 0.00000 3.13152 D105 0.03077 0.00000 0.00000 -0.00000 -0.00000 0.03077 D106 -3.13430 0.00000 0.00000 0.00000 0.00000 -3.13430 D107 -3.11498 -0.00000 0.00000 -0.00000 -0.00000 -3.11499 D108 0.00313 0.00000 0.00000 -0.00000 -0.00000 0.00313 D109 -3.14026 0.00000 0.00000 0.00000 0.00000 -3.14026 D110 -0.00066 -0.00000 0.00000 -0.00000 -0.00000 -0.00066 D111 0.00795 -0.00000 0.00000 -0.00000 -0.00000 0.00795 D112 -3.13564 -0.00000 0.00000 -0.00000 -0.00000 -3.13564 D113 -3.13826 -0.00000 0.00000 -0.00000 -0.00000 -3.13826 D114 -0.00363 -0.00000 0.00000 -0.00000 -0.00000 -0.00363 D115 0.00533 0.00000 0.00000 0.00000 0.00000 0.00534 D116 3.13996 0.00000 0.00000 0.00000 0.00000 3.13996 D117 -0.00564 -0.00000 0.00000 -0.00000 -0.00000 -0.00564 D118 3.13151 -0.00000 0.00000 0.00000 0.00000 3.13151 D119 -3.14016 -0.00000 0.00000 -0.00000 -0.00000 -3.14016 D120 -0.00302 0.00000 0.00000 0.00000 0.00000 -0.00302 D121 3.11986 0.00000 0.00000 0.00000 0.00000 3.11986 D122 0.00151 0.00000 0.00000 0.00000 0.00000 0.00151 D123 -0.01739 0.00000 0.00000 0.00000 0.00000 -0.01739 D124 -3.13574 -0.00000 0.00000 -0.00000 -0.00000 -3.13574 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 0.000037 0.000004 NO Predicted change in Energy=-1.227980D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901154 8.086278 6.690733 2 9 0 -1.728366 11.014386 3.034131 3 9 0 2.309228 9.219937 -0.088459 4 8 0 1.183022 8.321556 4.465789 5 7 0 1.082109 11.276531 4.991511 6 7 0 2.353307 11.065660 5.388065 7 7 0 2.189119 12.999834 4.228908 8 7 0 -0.473192 7.322541 6.508631 9 7 0 3.562762 4.013005 12.045128 10 6 0 2.973054 12.125782 4.907893 11 6 0 1.006472 12.426894 4.299481 12 6 0 0.044191 10.308587 5.234527 13 6 0 0.064049 9.132850 4.228538 14 6 0 -1.251570 8.307420 4.386445 15 6 0 -1.243542 7.077583 3.477986 16 6 0 -1.419510 7.883123 5.814511 17 6 0 -2.169793 7.365892 8.062212 18 6 0 -0.873571 7.026029 7.791395 19 6 0 2.812865 4.525982 11.325768 20 6 0 0.072004 6.389152 8.713281 21 6 0 -0.186740 6.321734 10.085612 22 6 0 0.705714 5.710471 10.944437 23 6 0 1.886741 5.156830 10.440908 24 6 0 2.159070 5.225032 9.072421 25 6 0 1.257289 5.835955 8.221099 26 6 0 0.181200 9.636754 2.802573 27 6 0 1.215627 9.197569 1.983110 28 6 0 1.303579 9.659256 0.682831 29 6 0 0.394439 10.553036 0.148337 30 6 0 -0.638783 11.002666 0.958326 31 6 0 -0.723225 10.538858 2.255421 32 1 0 4.028629 12.277107 5.059652 33 1 0 0.081387 12.794392 3.887269 34 1 0 1.035047 7.887697 5.321171 35 1 0 -2.084295 8.956778 4.115797 36 1 0 -2.728251 7.215768 8.969672 37 1 0 -1.085741 6.764812 10.490637 38 1 0 0.501033 5.664394 12.004123 39 1 0 3.072621 4.797713 8.685250 40 1 0 1.460742 5.884226 7.161741 41 1 0 1.945484 8.504561 2.369599 42 1 0 0.500679 10.889586 -0.871969 43 1 0 -1.373826 11.707993 0.599936 44 1 0 -0.910515 10.826675 5.195705 45 1 0 0.187961 9.910932 6.236566 46 1 0 -0.383988 6.452763 3.711914 47 1 0 -2.151522 6.493600 3.618079 48 1 0 -1.181197 7.376833 2.433268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829076 0.000000 3 F 8.625004 5.410432 0.000000 4 O 4.656847 4.216297 4.776672 0.000000 5 N 5.378796 3.434941 5.616181 3.003072 0.000000 6 N 6.179240 4.712079 5.779356 3.122542 1.348209 7 N 7.490960 4.551503 5.739486 4.791099 2.185591 8 N 2.551755 5.222770 7.406994 2.813233 4.511613 9 N 9.329701 12.578292 13.263010 9.037320 10.424297 10 C 7.348634 5.181653 5.817914 4.227506 2.074583 11 C 6.310988 3.328007 5.588896 4.112497 1.344604 12 C 3.966642 2.912362 5.886402 2.415821 1.439876 13 C 3.993763 2.859989 4.866710 1.402351 2.492778 14 C 2.842494 3.063290 5.791091 2.435926 3.824628 15 C 3.753250 3.991300 5.470958 2.900248 5.032948 16 C 1.733293 4.198894 7.108840 2.963857 4.295421 17 C 1.713126 6.227998 9.483277 5.008884 5.941142 18 C 2.539031 6.266516 8.776989 4.119177 5.452596 19 C 8.173693 11.466185 12.351981 8.007626 9.417443 20 C 3.976255 7.542338 9.512578 4.796846 6.225621 21 C 4.691147 8.609354 10.869276 6.120290 7.218716 22 C 6.062009 9.830014 11.688130 7.001319 8.158432 23 C 6.750513 10.111395 11.294021 6.797997 8.233718 24 C 6.282120 9.224409 9.995175 5.635795 7.377961 25 C 4.969771 7.914222 9.033640 4.504007 6.329359 26 C 5.198333 2.365994 3.613904 2.345141 2.879575 27 C 6.351737 3.615600 2.342618 2.632899 3.659288 28 C 7.499928 4.069114 1.341349 4.014318 4.607532 29 C 7.729732 3.612056 2.345132 4.923592 4.944963 30 C 6.817927 2.344418 3.600646 4.775942 4.393524 31 C 5.516385 1.357507 4.053282 3.665505 3.359996 32 H 8.261075 6.232190 6.229420 4.908822 3.112520 33 H 6.238693 2.677960 5.791926 4.642688 2.127133 34 H 4.172387 4.758486 5.715111 0.970468 3.405156 35 H 2.838190 2.351688 6.086712 3.346844 4.021721 36 H 2.445659 7.117577 10.556639 6.066778 6.843567 37 H 4.413759 8.606470 11.378520 6.623408 7.436099 38 H 6.758144 10.679578 12.733499 8.021976 9.000581 39 H 7.104840 9.676344 9.854786 5.813080 7.718869 40 H 4.908871 7.316153 8.025727 3.644977 5.824964 41 H 6.506692 4.498666 2.585754 2.238046 3.911988 42 H 8.753596 4.499093 2.583111 5.962552 5.904928 43 H 7.248955 2.555797 4.497688 5.740231 5.050119 44 H 3.702367 2.318732 6.393022 3.345339 2.052953 45 H 3.616387 3.891722 6.706950 2.579131 2.052930 46 H 4.228221 4.803660 5.417887 2.552692 5.201495 47 H 3.541154 4.577943 6.408559 3.896052 5.934569 48 H 4.646243 3.727227 4.683930 3.257787 5.184091 6 7 8 9 10 6 N 0.000000 7 N 2.260892 0.000000 8 N 4.822416 6.672083 0.000000 9 N 9.773393 11.989299 7.608861 0.000000 10 C 1.318526 1.356297 6.124549 10.821508 0.000000 11 C 2.202711 1.316014 5.755360 11.718498 2.080451 12 C 2.434902 3.585358 3.287476 9.919627 3.462243 13 C 3.212625 4.412424 2.960519 9.977620 4.228649 14 C 4.648254 5.820816 2.465671 10.013752 5.718325 15 C 5.700042 6.886225 3.136599 10.290196 6.731168 16 C 4.954245 6.458876 1.300605 8.866873 6.173875 17 C 6.426334 8.089230 2.300858 7.743879 7.684735 18 C 5.701522 7.599851 1.376120 6.844970 7.008466 19 C 8.845049 11.070711 6.467126 1.158867 9.948454 20 C 6.175040 8.263951 2.455389 5.378910 7.470341 21 C 7.143082 9.194711 3.725382 4.819617 8.395240 22 C 7.890873 10.021658 4.864665 3.500806 9.095983 23 C 7.788657 10.009650 5.071725 2.586678 8.964409 24 C 6.908338 9.160135 4.231001 3.503762 8.101001 25 C 6.047904 8.253911 2.852551 4.823024 7.313214 26 C 3.666687 4.168510 4.417995 11.335182 4.292095 27 C 4.046950 4.522003 5.181523 11.559973 4.496369 28 C 5.021866 4.951596 6.523580 12.887431 5.169337 29 C 5.617357 5.085150 7.186252 13.940729 5.637034 30 C 5.345948 4.762606 6.661578 13.763195 5.468623 31 C 4.422219 4.293343 5.338258 12.521773 4.818341 32 H 2.093362 2.143891 6.849354 10.830941 1.077111 33 H 3.225294 2.145101 6.092639 12.481322 3.138543 34 H 3.441182 5.353398 2.001062 8.161752 4.678465 35 H 5.075269 5.883975 3.315424 10.918079 6.020530 36 H 7.312442 8.950463 3.339673 7.700193 8.550507 37 H 7.507369 9.423877 4.067266 5.621163 8.739614 38 H 8.739383 10.821843 5.822285 3.478931 9.910445 39 H 7.118708 9.376265 4.866746 3.484938 8.244934 40 H 5.548861 7.730712 2.497078 5.636261 6.806169 41 H 3.979533 4.870715 4.937483 10.789139 4.540052 42 H 6.530793 5.772600 8.255027 14.950422 6.406841 43 H 6.101663 5.247177 7.413232 14.648385 6.134199 44 H 3.278208 3.907051 3.767490 10.646638 4.105195 45 H 2.596550 4.192450 2.685314 8.939476 3.798378 46 H 5.619705 7.053531 2.930204 9.537910 6.699496 47 H 6.658083 7.845085 3.443723 10.479579 7.723107 48 H 5.901778 6.797168 4.136762 11.234249 6.777469 11 12 13 14 15 11 C 0.000000 12 C 2.507492 0.000000 13 C 3.426940 1.547503 0.000000 14 C 4.698551 2.530397 1.561129 0.000000 15 C 5.861104 3.896547 2.548969 1.529006 0.000000 16 C 5.369037 2.891657 2.505609 1.499202 2.477742 17 C 7.061200 4.642950 4.775903 3.903956 4.685743 18 C 6.700550 4.260874 4.244029 3.657668 4.329553 19 C 10.726424 8.843489 8.896623 8.886682 9.195259 20 C 7.537187 5.240656 5.257458 4.914582 5.441775 21 C 8.495649 6.283419 6.501584 6.128403 6.734157 22 C 9.452842 7.360934 7.564900 7.319998 7.836867 23 C 9.557501 7.552616 7.597664 7.512107 7.872119 24 C 8.716436 6.711533 6.566838 6.564446 6.804955 25 C 7.673491 5.513226 5.313557 5.206447 5.503900 26 C 3.272108 2.526763 1.516911 2.515673 3.005899 27 C 3.979682 3.630198 2.524335 3.557449 3.574424 28 C 4.563799 4.767141 3.792832 4.698191 4.578837 29 C 4.595424 5.104092 4.332911 5.070867 5.084124 30 C 3.987307 4.385669 3.832032 4.403618 4.703264 31 C 3.276388 3.084967 2.547518 3.130451 3.707535 32 H 3.119893 4.447628 5.127865 6.640190 7.571823 33 H 1.077384 2.827669 3.677452 4.707320 5.882588 34 H 4.652847 2.617253 1.920180 2.505693 3.040655 35 H 4.650622 2.758514 2.158494 1.090113 2.155236 36 H 7.931877 5.585989 5.826706 4.937435 5.690525 37 H 8.646788 6.439083 6.792902 6.298278 7.021396 38 H 10.263936 8.222206 8.525308 8.251438 8.816783 39 H 9.039267 7.172769 6.907040 7.035368 7.137414 40 H 7.155794 5.029487 4.594343 4.575016 4.723061 41 H 4.471117 3.882941 2.718491 3.785192 3.665334 42 H 5.418767 6.151035 5.412202 6.114643 6.041173 43 H 4.457496 5.044655 4.676066 5.090824 5.453516 44 H 2.653066 1.086915 2.180420 2.667932 4.137288 45 H 3.279073 1.087603 2.157068 2.840149 4.205571 46 H 6.161888 4.167622 2.765955 2.155793 1.088097 47 H 6.755829 4.689157 3.499580 2.165697 1.088619 48 H 5.811348 4.236014 2.803075 2.164681 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.425409 0.000000 18 C 2.222775 1.367128 0.000000 19 C 7.717340 6.598694 5.686109 0.000000 20 C 3.586005 2.530527 1.466151 4.220048 0.000000 21 C 4.711684 3.019423 2.496238 3.709493 1.398137 22 C 5.962644 4.395017 3.763842 2.447143 2.416661 23 C 6.306150 5.195539 4.258304 1.427813 2.792237 24 C 5.521382 4.933848 3.752536 2.448201 2.416610 25 C 4.140992 3.756440 2.478202 3.711444 1.397559 26 C 3.835267 6.192559 5.728593 10.280589 6.745022 27 C 4.832324 7.195248 6.543433 10.566937 7.381754 28 C 6.074867 8.472255 7.887050 11.912202 8.757767 29 C 6.521071 8.908568 8.512576 12.927069 9.528911 30 C 5.824398 8.126211 7.909462 12.702171 9.051467 31 C 4.494982 6.773410 6.558168 11.442455 7.717279 32 H 7.039825 8.459068 7.685558 10.041027 7.979467 33 H 5.485209 7.208784 7.030516 11.452460 8.019824 34 H 2.503649 4.249304 3.238411 7.107527 3.831384 35 H 2.116673 4.255869 4.324773 9.777413 5.690271 36 H 3.480403 1.076056 2.205488 6.594703 2.930949 37 H 4.819562 2.726484 2.720139 4.572628 2.154179 38 H 6.850003 5.056389 4.635803 2.664717 3.396908 39 H 6.159557 5.870829 4.619178 2.667142 3.396641 40 H 3.755857 4.023302 2.673798 4.583905 2.142620 41 H 4.855593 7.116031 6.287209 9.838414 6.944579 42 H 7.578585 9.968321 9.584858 13.950857 10.597862 43 H 6.467110 8.670234 8.595820 13.570303 9.808510 44 H 3.050655 4.666868 4.602595 9.546724 5.747198 45 H 2.621851 3.920359 3.444853 7.860521 4.307029 46 H 2.745751 4.790406 4.148553 8.479571 5.022514 47 H 2.700172 4.528967 4.396954 9.376840 5.560222 48 H 3.427233 5.715107 5.378403 10.156596 6.479552 21 22 23 24 25 21 C 0.000000 22 C 1.381194 0.000000 23 C 2.404696 1.398172 0.000000 24 C 2.780672 2.419160 1.396987 0.000000 25 C 2.407823 2.781465 2.405197 1.382456 0.000000 26 C 8.010456 9.054323 9.017914 7.917466 6.705555 27 C 8.711350 9.629395 9.397464 8.181043 7.086233 28 C 10.088231 11.011399 10.762527 9.527824 8.452530 29 C 10.816244 11.836515 11.716784 10.542335 9.389613 30 C 10.267562 11.381450 11.422409 10.346380 9.112511 31 C 8.909761 10.042618 10.138064 9.111303 7.850416 32 H 8.859802 9.423012 9.178450 8.326423 7.691782 33 H 8.965860 10.018749 10.224571 9.407326 8.281586 34 H 5.161871 6.039031 5.864702 4.735514 3.559300 35 H 6.795798 8.059341 8.379485 7.516661 6.144854 36 H 2.916144 4.237657 5.263261 5.278210 4.283547 37 H 1.081002 2.127647 3.379901 3.861484 3.391662 38 H 2.141451 1.080256 2.149756 3.396617 3.861688 39 H 3.860971 3.396955 2.148863 1.080315 2.142152 40 H 3.384470 3.861223 3.385782 2.138434 1.079798 41 H 8.297468 9.103395 8.738237 7.465169 6.468007 42 H 11.891442 12.903205 12.758011 11.564096 10.430509 43 H 10.972649 12.136863 12.263514 11.238022 9.974253 44 H 6.688014 7.863564 8.214861 7.471926 6.225726 45 H 5.276164 6.330560 6.569920 5.821083 4.656960 46 H 6.378096 7.351723 7.219073 6.058837 4.838077 47 H 6.761575 7.902696 8.040244 7.066847 5.765439 48 H 7.788489 8.875651 8.857932 7.737311 6.466800 26 27 28 29 30 26 C 0.000000 27 C 1.390842 0.000000 28 C 2.398656 1.382612 0.000000 29 C 2.816027 2.424465 1.382412 0.000000 30 C 2.437074 2.783414 2.377692 1.387731 0.000000 31 C 1.389658 2.373258 2.711950 2.385199 1.380110 32 H 5.183491 5.182823 5.782353 6.348289 6.342698 33 H 3.340240 4.224862 4.646639 4.370502 3.508224 34 H 3.183017 3.590408 4.972397 5.854282 5.615973 35 H 2.705438 3.936473 4.874057 4.942965 4.030482 36 H 7.235965 8.264004 9.534046 9.935014 9.104292 37 H 8.304187 9.142900 10.501415 11.113269 10.441462 38 H 10.027486 10.649633 12.032234 12.824580 12.320956 39 H 8.147548 8.229571 9.529051 10.638387 10.582123 40 H 5.892456 6.152767 7.500121 8.492503 8.311966 41 H 2.140567 1.078112 2.142557 3.396468 3.861432 42 H 3.895370 3.394929 2.139103 1.079619 2.158967 43 H 3.399962 3.862728 3.372343 2.159775 1.079916 44 H 2.887011 4.182730 5.160534 5.220508 4.249729 45 H 3.444928 4.433607 5.670266 6.125476 5.452999 46 H 3.359188 3.616835 4.722799 5.487920 5.324358 47 H 3.998257 4.617604 5.529447 5.916084 5.449251 48 H 2.664537 3.043433 3.800999 4.218033 3.951750 31 32 33 34 35 31 C 0.000000 32 H 5.784923 0.000000 33 H 2.897889 4.150035 0.000000 34 H 4.418031 5.319478 5.200115 0.000000 35 H 2.795798 7.020206 4.412446 3.510863 0.000000 36 H 7.755270 9.303808 8.052697 5.284455 5.196720 37 H 9.066070 9.275655 9.017899 5.699298 6.814720 38 H 10.967971 10.217514 10.811859 7.063293 8.930252 39 H 9.418699 8.366615 9.793619 5.001673 8.048075 40 H 7.106847 7.202899 7.770146 2.753690 5.593356 41 H 3.357589 5.080156 4.917400 3.149792 4.415068 42 H 3.376613 7.039586 5.143387 6.903033 5.941014 43 H 2.128565 7.028476 3.755591 6.533559 4.520534 44 H 2.960268 5.149506 2.562769 3.526832 2.457738 45 H 4.132077 4.662043 3.720872 2.376760 3.251341 46 H 4.351164 7.430382 6.361099 2.581163 3.053565 47 H 4.501220 8.586114 6.690166 3.872758 2.513860 48 H 3.199964 7.619243 5.749624 3.675963 2.478451 36 37 38 39 40 36 H 0.000000 37 H 2.283536 0.000000 38 H 4.694990 2.453449 0.000000 39 H 6.291106 4.941749 4.287088 0.000000 40 H 4.752818 4.282704 4.941461 2.469767 0.000000 41 H 8.189368 8.841171 10.147760 7.409359 5.483224 42 H 10.990033 12.191772 13.895912 11.621799 9.513981 43 H 9.595157 11.060922 13.042073 11.528017 9.219995 44 H 5.530429 6.675758 8.660033 8.024380 5.823740 45 H 4.820588 5.442198 7.169088 6.361001 4.323226 46 H 5.807044 6.822090 8.376486 6.278647 3.953172 47 H 5.430809 6.959993 8.834556 7.472880 5.096796 48 H 6.718921 8.081143 9.867300 7.989625 5.618378 41 42 43 44 45 41 H 0.000000 42 H 4.275929 0.000000 43 H 4.940800 2.519933 0.000000 44 H 4.640669 6.229935 4.702390 0.000000 45 H 4.474393 7.182396 6.118840 1.768791 0.000000 46 H 3.382030 6.440498 6.187215 4.648653 4.319714 47 H 4.731609 6.820512 6.074858 4.775410 4.899777 48 H 3.324448 5.108104 4.707139 4.427836 4.770883 46 47 48 46 H 0.000000 47 H 1.770494 0.000000 48 H 1.767593 1.767883 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393423 0.0703519 0.0656439 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.7056010241 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.6657784743 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65150.chk" B after Tr= -0.000018 -0.000012 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= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 1.81D-15 for 3374 1949. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 2974 2511. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54787844 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 -0.000000223 0.000000501 -0.000000580 2 9 0.000000981 0.000001060 0.000000252 3 9 0.000001050 0.000000750 0.000000424 4 8 0.000000124 -0.000000003 0.000000075 5 7 0.000000653 0.000000069 0.000000669 6 7 0.000000786 -0.000000547 0.000000898 7 7 0.000001237 -0.000000246 0.000001208 8 7 -0.000000430 -0.000000036 -0.000000473 9 7 -0.000002104 -0.000002249 -0.000000521 10 6 0.000000970 -0.000000507 0.000001286 11 6 0.000001105 0.000000104 0.000001022 12 6 0.000000432 -0.000000008 0.000000337 13 6 0.000000308 0.000000511 0.000000092 14 6 0.000000145 0.000000575 -0.000000282 15 6 -0.000000040 0.000000856 -0.000000536 16 6 -0.000000289 0.000000387 -0.000000443 17 6 -0.000000693 0.000000075 -0.000000664 18 6 -0.000000835 -0.000000235 -0.000000435 19 6 -0.000002172 -0.000001815 -0.000000824 20 6 -0.000001014 -0.000000657 -0.000000531 21 6 -0.000001152 -0.000000961 -0.000000409 22 6 -0.000001170 -0.000001462 -0.000000700 23 6 -0.000001613 -0.000001454 -0.000000476 24 6 -0.000001435 -0.000001308 -0.000000133 25 6 -0.000000919 -0.000000989 -0.000000405 26 6 0.000000713 0.000000596 0.000000216 27 6 0.000000709 0.000000556 0.000000279 28 6 0.000000888 0.000000888 0.000000462 29 6 0.000001349 0.000001166 0.000000451 30 6 0.000001308 0.000001234 0.000000412 31 6 0.000000956 0.000000992 0.000000280 32 1 0.000001009 -0.000000817 0.000001411 33 1 0.000001332 0.000000420 0.000000932 34 1 -0.000000139 -0.000000149 -0.000000026 35 1 0.000000299 0.000000898 -0.000000262 36 1 -0.000000842 -0.000000047 -0.000000727 37 1 -0.000001229 -0.000000720 -0.000000620 38 1 -0.000001692 -0.000001472 -0.000000719 39 1 -0.000001500 -0.000001385 -0.000000429 40 1 -0.000000936 -0.000000666 -0.000000492 41 1 0.000000461 0.000000313 0.000000238 42 1 0.000001537 0.000001383 0.000000572 43 1 0.000001512 0.000001516 0.000000464 44 1 0.000000625 0.000000368 0.000000323 45 1 0.000000245 -0.000000130 0.000000291 46 1 -0.000000260 0.000000570 -0.000000583 47 1 -0.000000239 0.000001024 -0.000000834 48 1 0.000000190 0.000001051 -0.000000490 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002249 RMS 0.000000862 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000437 RMS 0.000000064 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= -1.41D-11 DEPred=-1.23D-11 R= 1.15D+00 Trust test= 1.15D+00 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00173 0.00196 0.00310 0.00371 0.00691 Eigenvalues --- 0.00860 0.01142 0.01376 0.01700 0.01776 Eigenvalues --- 0.01839 0.01878 0.01945 0.02113 0.02127 Eigenvalues --- 0.02183 0.02194 0.02222 0.02231 0.02237 Eigenvalues --- 0.02247 0.02257 0.02267 0.02281 0.02296 Eigenvalues --- 0.02310 0.02319 0.02320 0.02335 0.02404 Eigenvalues --- 0.02503 0.02589 0.02658 0.03770 0.04565 Eigenvalues --- 0.04861 0.05001 0.05392 0.05463 0.05590 Eigenvalues --- 0.05706 0.06019 0.06601 0.06758 0.07133 Eigenvalues --- 0.07617 0.08081 0.08322 0.09526 0.12798 Eigenvalues --- 0.15292 0.15551 0.15887 0.15922 0.15996 Eigenvalues --- 0.16001 0.16001 0.16003 0.16006 0.16021 Eigenvalues --- 0.16031 0.16130 0.16233 0.16700 0.17182 Eigenvalues --- 0.19021 0.19625 0.20968 0.22059 0.22245 Eigenvalues --- 0.22712 0.23006 0.23139 0.23777 0.24111 Eigenvalues --- 0.24488 0.24647 0.24897 0.25001 0.25008 Eigenvalues --- 0.25607 0.25786 0.26023 0.26425 0.27438 Eigenvalues --- 0.29720 0.29863 0.30634 0.30965 0.32535 Eigenvalues --- 0.33769 0.34294 0.34803 0.34988 0.35047 Eigenvalues --- 0.35136 0.35329 0.35526 0.35894 0.35955 Eigenvalues --- 0.35992 0.36022 0.36034 0.36084 0.36179 Eigenvalues --- 0.36504 0.36575 0.36637 0.37341 0.38356 Eigenvalues --- 0.39233 0.41306 0.41933 0.42929 0.43212 Eigenvalues --- 0.43499 0.44250 0.46140 0.46472 0.47200 Eigenvalues --- 0.47266 0.47540 0.48007 0.48353 0.48635 Eigenvalues --- 0.48856 0.50051 0.51082 0.52332 0.52822 Eigenvalues --- 0.53079 0.53695 0.54955 0.56202 0.60955 Eigenvalues --- 0.64658 0.68365 1.29424 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 269 268 267 266 265 264 263 262 261 260 RFO step: Lambda=-6.91148485D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.33508 0.66492 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002510 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27545 -0.00000 0.00000 -0.00000 -0.00000 3.27545 R2 3.23734 -0.00000 0.00000 -0.00000 0.00000 3.23734 R3 2.56532 0.00000 -0.00000 0.00000 -0.00000 2.56532 R4 2.53478 0.00000 0.00000 -0.00000 0.00000 2.53478 R5 2.65006 0.00000 0.00000 -0.00000 0.00000 2.65006 R6 1.83392 0.00000 -0.00000 0.00000 0.00000 1.83392 R7 2.54774 0.00000 0.00000 -0.00000 0.00000 2.54775 R8 2.54093 -0.00000 -0.00000 0.00000 -0.00000 2.54093 R9 2.72097 0.00000 0.00000 -0.00000 0.00000 2.72097 R10 2.49165 -0.00000 -0.00000 0.00000 -0.00000 2.49165 R11 2.56303 0.00000 -0.00000 -0.00000 -0.00000 2.56303 R12 2.48691 -0.00000 0.00000 -0.00000 0.00000 2.48691 R13 2.45779 0.00000 0.00000 0.00000 0.00000 2.45779 R14 2.60049 0.00000 -0.00000 0.00000 -0.00000 2.60049 R15 2.18994 -0.00000 -0.00000 0.00000 -0.00000 2.18994 R16 2.03545 0.00000 0.00000 -0.00000 0.00000 2.03545 R17 2.03596 -0.00000 -0.00000 0.00000 -0.00000 2.03596 R18 2.92436 -0.00000 -0.00000 0.00000 -0.00000 2.92436 R19 2.05397 -0.00000 0.00000 -0.00000 0.00000 2.05397 R20 2.05527 0.00000 0.00000 0.00000 0.00000 2.05527 R21 2.95011 0.00000 0.00000 -0.00000 0.00000 2.95011 R22 2.86655 -0.00000 -0.00000 0.00000 -0.00000 2.86655 R23 2.88940 -0.00000 -0.00000 0.00000 -0.00000 2.88940 R24 2.83308 -0.00000 -0.00000 -0.00000 -0.00000 2.83308 R25 2.06002 0.00000 0.00000 -0.00000 -0.00000 2.06002 R26 2.05621 -0.00000 -0.00000 0.00000 -0.00000 2.05621 R27 2.05719 0.00000 0.00000 -0.00000 0.00000 2.05719 R28 2.05700 0.00000 0.00000 -0.00000 0.00000 2.05700 R29 2.58350 -0.00000 -0.00000 0.00000 -0.00000 2.58350 R30 2.03345 0.00000 0.00000 -0.00000 0.00000 2.03345 R31 2.77062 0.00000 -0.00000 0.00000 -0.00000 2.77062 R32 2.69818 -0.00000 -0.00000 -0.00000 -0.00000 2.69818 R33 2.64210 0.00000 -0.00000 0.00000 -0.00000 2.64210 R34 2.64100 0.00000 -0.00000 0.00000 0.00000 2.64100 R35 2.61008 -0.00000 0.00000 -0.00000 0.00000 2.61008 R36 2.04280 0.00000 0.00000 -0.00000 0.00000 2.04280 R37 2.64216 -0.00000 -0.00000 -0.00000 -0.00000 2.64216 R38 2.04139 -0.00000 -0.00000 -0.00000 -0.00000 2.04139 R39 2.63992 -0.00000 -0.00000 -0.00000 -0.00000 2.63992 R40 2.61246 -0.00000 -0.00000 0.00000 -0.00000 2.61246 R41 2.04150 -0.00000 -0.00000 -0.00000 -0.00000 2.04150 R42 2.04052 0.00000 0.00000 0.00000 0.00000 2.04052 R43 2.62831 -0.00000 -0.00000 0.00000 -0.00000 2.62831 R44 2.62607 0.00000 0.00000 -0.00000 0.00000 2.62607 R45 2.61276 -0.00000 -0.00000 0.00000 0.00000 2.61276 R46 2.03734 -0.00000 -0.00000 0.00000 -0.00000 2.03734 R47 2.61238 -0.00000 -0.00000 0.00000 -0.00000 2.61238 R48 2.62243 -0.00000 0.00000 -0.00000 0.00000 2.62243 R49 2.04018 -0.00000 -0.00000 0.00000 -0.00000 2.04018 R50 2.60803 -0.00000 -0.00000 0.00000 -0.00000 2.60803 R51 2.04074 0.00000 0.00000 -0.00000 0.00000 2.04075 A1 1.56128 0.00000 0.00000 0.00000 0.00000 1.56128 A2 1.86094 0.00000 0.00000 0.00000 0.00000 1.86094 A3 1.91584 0.00000 0.00000 -0.00000 0.00000 1.91584 A4 2.12337 0.00000 -0.00000 0.00000 -0.00000 2.12337 A5 2.24138 -0.00000 -0.00000 0.00000 -0.00000 2.24138 A6 1.78269 -0.00000 -0.00000 0.00000 -0.00000 1.78269 A7 1.78443 0.00000 0.00000 -0.00000 0.00000 1.78443 A8 1.95915 0.00000 -0.00000 -0.00000 -0.00000 1.95915 A9 2.01394 -0.00000 0.00000 0.00000 0.00000 2.01394 A10 2.12032 0.00000 0.00000 -0.00000 -0.00000 2.12032 A11 2.14890 0.00000 -0.00000 0.00000 0.00000 2.14890 A12 1.92785 -0.00000 -0.00000 0.00000 -0.00000 1.92785 A13 2.13772 0.00000 0.00000 -0.00000 0.00000 2.13772 A14 2.21756 -0.00000 -0.00000 0.00000 -0.00000 2.21756 A15 1.97336 0.00000 0.00000 0.00000 0.00000 1.97336 A16 1.88252 -0.00000 -0.00000 0.00000 -0.00000 1.88252 A17 1.88178 -0.00000 -0.00000 0.00000 -0.00000 1.88178 A18 1.92858 -0.00000 -0.00000 0.00000 -0.00000 1.92858 A19 1.89594 -0.00000 -0.00000 -0.00000 -0.00000 1.89594 A20 1.90001 0.00000 0.00000 -0.00000 0.00000 1.90001 A21 1.91750 0.00000 -0.00000 0.00000 -0.00000 1.91750 A22 1.92777 0.00000 -0.00000 0.00000 -0.00000 1.92777 A23 1.86460 -0.00000 0.00000 -0.00000 0.00000 1.86460 A24 1.90196 -0.00000 -0.00000 -0.00000 -0.00000 1.90196 A25 1.93874 0.00000 0.00000 -0.00000 0.00000 1.93874 A26 1.91326 0.00000 0.00000 0.00000 0.00000 1.91326 A27 1.93988 0.00000 -0.00000 0.00000 -0.00000 1.93988 A28 1.91813 -0.00000 -0.00000 -0.00000 -0.00000 1.91813 A29 1.87935 -0.00000 0.00000 -0.00000 0.00000 1.87935 A30 1.91655 0.00000 0.00000 0.00000 0.00000 1.91655 A31 1.91307 -0.00000 0.00000 -0.00000 0.00000 1.91307 A32 1.89601 0.00000 0.00000 0.00000 0.00000 1.89601 A33 1.91589 0.00000 0.00000 -0.00000 0.00000 1.91589 A34 1.92905 0.00000 -0.00000 -0.00000 -0.00000 1.92905 A35 1.92775 0.00000 0.00000 -0.00000 0.00000 1.92775 A36 1.89987 -0.00000 -0.00000 0.00000 -0.00000 1.89987 A37 1.89543 -0.00000 -0.00000 0.00000 -0.00000 1.89542 A38 1.89522 -0.00000 0.00000 0.00000 0.00000 1.89522 A39 1.98525 -0.00000 0.00000 0.00000 0.00000 1.98525 A40 2.14614 0.00000 0.00000 0.00000 0.00000 2.14614 A41 2.15178 -0.00000 -0.00000 -0.00000 -0.00000 2.15178 A42 1.92914 -0.00000 -0.00000 -0.00000 -0.00000 1.92914 A43 2.10859 0.00000 0.00000 -0.00000 0.00000 2.10859 A44 2.24521 -0.00000 -0.00000 0.00000 -0.00000 2.24521 A45 1.98990 -0.00000 0.00000 -0.00000 0.00000 1.98991 A46 2.08527 -0.00000 0.00000 -0.00000 0.00000 2.08527 A47 2.20796 0.00000 -0.00000 0.00000 -0.00000 2.20796 A48 2.11620 0.00000 -0.00000 0.00000 -0.00000 2.11620 A49 2.09149 0.00000 -0.00000 0.00000 -0.00000 2.09149 A50 2.07549 -0.00000 0.00000 -0.00000 0.00000 2.07549 A51 2.10841 -0.00000 -0.00000 0.00000 -0.00000 2.10840 A52 2.09659 -0.00000 -0.00000 0.00000 -0.00000 2.09659 A53 2.07806 0.00000 0.00000 -0.00000 0.00000 2.07806 A54 2.09106 0.00000 -0.00000 0.00000 -0.00000 2.09106 A55 2.10181 -0.00000 0.00000 -0.00000 0.00000 2.10181 A56 2.09028 0.00000 0.00000 0.00000 0.00000 2.09028 A57 2.09400 -0.00000 0.00000 -0.00000 -0.00000 2.09400 A58 2.09695 -0.00000 -0.00000 0.00000 -0.00000 2.09695 A59 2.09222 0.00000 0.00000 0.00000 0.00000 2.09223 A60 2.09169 0.00000 -0.00000 -0.00000 -0.00000 2.09169 A61 2.09049 0.00000 -0.00000 0.00000 -0.00000 2.09049 A62 2.10100 -0.00000 0.00000 -0.00000 0.00000 2.10100 A63 2.10747 -0.00000 -0.00000 0.00000 -0.00000 2.10747 A64 2.08015 0.00000 -0.00000 0.00000 -0.00000 2.08015 A65 2.09555 0.00000 0.00000 -0.00000 0.00000 2.09555 A66 2.10180 0.00000 0.00000 -0.00000 0.00000 2.10181 A67 2.13590 -0.00000 -0.00000 0.00000 -0.00000 2.13590 A68 2.04547 -0.00000 0.00000 -0.00000 0.00000 2.04547 A69 2.08975 -0.00000 -0.00000 0.00000 -0.00000 2.08975 A70 2.08893 0.00000 0.00000 -0.00000 0.00000 2.08893 A71 2.10449 0.00000 0.00000 -0.00000 0.00000 2.10449 A72 2.07042 -0.00000 -0.00000 0.00000 -0.00000 2.07042 A73 2.07429 -0.00000 -0.00000 0.00000 -0.00000 2.07429 A74 2.13847 0.00000 0.00000 -0.00000 0.00000 2.13847 A75 2.06400 -0.00000 -0.00000 0.00000 -0.00000 2.06400 A76 2.09697 0.00000 0.00000 -0.00000 0.00000 2.09697 A77 2.12219 0.00000 0.00000 -0.00000 0.00000 2.12219 A78 2.07743 0.00000 0.00000 -0.00000 0.00000 2.07743 A79 2.12314 0.00000 0.00000 -0.00000 0.00000 2.12314 A80 2.08261 -0.00000 -0.00000 0.00000 -0.00000 2.08261 A81 2.07537 0.00000 -0.00000 0.00000 -0.00000 2.07537 A82 2.05636 0.00000 0.00000 -0.00000 0.00000 2.05636 A83 2.15123 -0.00000 -0.00000 0.00000 -0.00000 2.15123 A84 3.14006 -0.00000 -0.00000 0.00000 -0.00000 3.14006 A85 3.14322 -0.00000 -0.00000 0.00000 -0.00000 3.14322 D1 -0.00011 0.00000 0.00000 -0.00000 0.00000 -0.00011 D2 3.13485 0.00000 0.00000 0.00000 0.00000 3.13486 D3 0.00582 -0.00000 -0.00000 0.00000 -0.00000 0.00582 D4 -3.11403 -0.00000 0.00000 -0.00000 0.00000 -3.11403 D5 1.19292 -0.00000 0.00000 0.00000 0.00000 1.19292 D6 -0.90578 0.00000 0.00000 0.00000 0.00000 -0.90578 D7 -2.98557 -0.00000 0.00000 0.00000 0.00000 -2.98556 D8 0.00637 0.00000 0.00000 -0.00000 0.00000 0.00637 D9 3.07665 0.00000 -0.00000 0.00000 -0.00000 3.07665 D10 -0.00848 0.00000 -0.00000 0.00000 0.00000 -0.00848 D11 -3.13962 -0.00000 -0.00000 0.00000 -0.00000 -3.13962 D12 -3.07259 0.00000 0.00000 -0.00000 0.00000 -3.07259 D13 0.07945 -0.00000 0.00000 -0.00000 0.00000 0.07945 D14 -1.38410 -0.00000 0.00000 -0.00000 -0.00000 -1.38410 D15 2.76128 -0.00000 0.00000 -0.00000 -0.00000 2.76128 D16 0.71209 0.00000 0.00000 -0.00000 -0.00000 0.71209 D17 1.67181 -0.00000 -0.00000 0.00000 -0.00000 1.67181 D18 -0.46600 -0.00000 -0.00000 0.00000 -0.00000 -0.46600 D19 -2.51518 0.00000 -0.00000 0.00000 -0.00000 -2.51518 D20 -0.00246 -0.00000 -0.00000 0.00000 -0.00000 -0.00246 D21 3.13093 -0.00000 -0.00000 0.00000 -0.00000 3.13092 D22 -0.00238 0.00000 0.00000 -0.00000 0.00000 -0.00238 D23 -3.13562 0.00000 0.00000 -0.00000 0.00000 -3.13562 D24 0.00638 -0.00000 -0.00000 0.00000 -0.00000 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-0.00363 D115 0.00534 -0.00000 -0.00000 0.00000 -0.00000 0.00534 D116 3.13996 -0.00000 -0.00000 0.00000 -0.00000 3.13996 D117 -0.00564 0.00000 0.00000 -0.00000 0.00000 -0.00564 D118 3.13151 0.00000 -0.00000 0.00000 -0.00000 3.13151 D119 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D120 -0.00302 0.00000 -0.00000 0.00000 -0.00000 -0.00302 D121 3.11986 -0.00000 -0.00000 0.00000 -0.00000 3.11986 D122 0.00151 -0.00000 -0.00000 -0.00000 -0.00000 0.00151 D123 -0.01739 -0.00000 -0.00000 0.00000 -0.00000 -0.01739 D124 -3.13574 -0.00000 0.00000 -0.00000 0.00000 -3.13574 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000158 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-2.723448D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901145 8.086291 6.690735 2 9 0 -1.728372 11.014376 3.034126 3 9 0 2.309241 9.219951 -0.088452 4 8 0 1.183027 8.321563 4.465792 5 7 0 1.082096 11.276538 4.991513 6 7 0 2.353295 11.065674 5.388071 7 7 0 2.189099 12.999845 4.228910 8 7 0 -0.473190 7.322534 6.508627 9 7 0 3.562752 4.012983 12.045124 10 6 0 2.973038 12.125799 4.907898 11 6 0 1.006455 12.426900 4.299482 12 6 0 0.044184 10.308588 5.234527 13 6 0 0.064051 9.132851 4.228538 14 6 0 -1.251565 8.307414 4.386442 15 6 0 -1.243527 7.077576 3.477986 16 6 0 -1.419507 7.883120 5.814509 17 6 0 -2.169785 7.365905 8.062215 18 6 0 -0.873567 7.026031 7.791394 19 6 0 2.812857 4.525965 11.325764 20 6 0 0.072006 6.389151 8.713280 21 6 0 -0.186718 6.321772 10.085617 22 6 0 0.705734 5.710503 10.944440 23 6 0 1.886737 5.156818 10.440905 24 6 0 2.159046 5.224982 9.072412 25 6 0 1.257269 5.835911 8.221091 26 6 0 0.181202 9.636756 2.802573 27 6 0 1.215634 9.197576 1.983113 28 6 0 1.303587 9.659263 0.682834 29 6 0 0.394443 10.553038 0.148338 30 6 0 -0.638784 11.002662 0.958324 31 6 0 -0.723226 10.538854 2.255419 32 1 0 4.028611 12.277130 5.059661 33 1 0 0.081369 12.794392 3.887267 34 1 0 1.035051 7.887700 5.321172 35 1 0 -2.084293 8.956767 4.115790 36 1 0 -2.728241 7.215786 8.969677 37 1 0 -1.085700 6.764885 10.490645 38 1 0 0.501068 5.664456 12.004131 39 1 0 3.072580 4.797629 8.685236 40 1 0 1.460705 5.884154 7.161728 41 1 0 1.945494 8.504573 2.369605 42 1 0 0.500684 10.889588 -0.871967 43 1 0 -1.373830 11.707985 0.599932 44 1 0 -0.910525 10.826670 5.195703 45 1 0 0.187953 9.910934 6.236566 46 1 0 -0.383973 6.452758 3.711922 47 1 0 -2.151507 6.493590 3.618074 48 1 0 -1.181175 7.376823 2.433268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829065 0.000000 3 F 8.625004 5.410432 0.000000 4 O 4.656843 4.216297 4.776673 0.000000 5 N 5.378777 3.434942 5.616180 3.003073 0.000000 6 N 6.179223 4.712079 5.779355 3.122543 1.348209 7 N 7.490941 4.551503 5.739482 4.791098 2.185591 8 N 2.551755 5.222771 7.406995 2.813235 4.511618 9 N 9.329699 12.578298 13.263012 9.037324 10.424313 10 C 7.348616 5.181654 5.817912 4.227506 2.074583 11 C 6.310968 3.328007 5.588894 4.112497 1.344604 12 C 3.966625 2.912362 5.886401 2.415820 1.439876 13 C 3.993757 2.859988 4.866710 1.402351 2.492778 14 C 2.842495 3.063290 5.791091 2.435926 3.824628 15 C 3.753260 3.991301 5.470961 2.900246 5.032948 16 C 1.733293 4.198892 7.108841 2.963857 4.295419 17 C 1.713126 6.227990 9.483277 5.008881 5.941127 18 C 2.539030 6.266513 8.776989 4.119176 5.452592 19 C 8.173692 11.466189 12.351983 8.007629 9.417457 20 C 3.976255 7.542337 9.512578 4.796846 6.225623 21 C 4.691148 8.609341 10.869266 6.120278 7.218690 22 C 6.062009 9.830005 11.688121 7.001309 8.158415 23 C 6.750511 10.111398 11.294022 6.797999 8.233729 24 C 6.282118 9.224424 9.995188 5.635812 7.378000 25 C 4.969769 7.914237 9.033653 4.504025 6.329398 26 C 5.198328 2.365994 3.613904 2.345141 2.879575 27 C 6.351735 3.615600 2.342618 2.632899 3.659287 28 C 7.499926 4.069113 1.341349 4.014318 4.607532 29 C 7.729729 3.612056 2.345132 4.923592 4.944963 30 C 6.817921 2.344418 3.600646 4.775942 4.393524 31 C 5.516378 1.357507 4.053282 3.665506 3.359997 32 H 8.261057 6.232190 6.229418 4.908823 3.112520 33 H 6.238674 2.677960 5.791924 4.642687 2.127133 34 H 4.172383 4.758486 5.715111 0.970468 3.405159 35 H 2.838189 2.351687 6.086712 3.346844 4.021722 36 H 2.445660 7.117569 10.556638 6.066774 6.843549 37 H 4.413759 8.606444 11.378500 6.623384 7.436047 38 H 6.758145 10.679562 12.733484 8.021960 9.000548 39 H 7.104838 9.676369 9.854808 5.813108 7.718930 40 H 4.908868 7.316180 8.025751 3.645016 5.825031 41 H 6.506692 4.498666 2.585754 2.238046 3.911988 42 H 8.753593 4.499093 2.583111 5.962552 5.904928 43 H 7.248948 2.555797 4.497688 5.740231 5.050119 44 H 3.702347 2.318732 6.393022 3.345339 2.052953 45 H 3.616369 3.891723 6.706950 2.579130 2.052930 46 H 4.228228 4.803663 5.417897 2.552693 5.201497 47 H 3.541172 4.577941 6.408560 3.896053 5.934569 48 H 4.646253 3.727231 4.683929 3.257781 5.184090 6 7 8 9 10 6 N 0.000000 7 N 2.260892 0.000000 8 N 4.822423 6.672088 0.000000 9 N 9.773413 11.989321 7.608860 0.000000 10 C 1.318526 1.356297 6.124554 10.821531 0.000000 11 C 2.202711 1.316014 5.755365 11.718516 2.080451 12 C 2.434902 3.585358 3.287480 9.919637 3.462243 13 C 3.212625 4.412423 2.960521 9.977624 4.228649 14 C 4.648255 5.820816 2.465670 10.013751 5.718325 15 C 5.700042 6.886224 3.136592 10.290185 6.731168 16 C 4.954244 6.458873 1.300605 8.866873 6.173873 17 C 6.426320 8.089214 2.300859 7.743877 7.684720 18 C 5.701518 7.599847 1.376120 6.844969 7.008462 19 C 8.845066 11.070730 6.467125 1.158867 9.948474 20 C 6.175043 8.263954 2.455389 5.378910 7.470344 21 C 7.143054 9.194683 3.725379 4.819616 8.395210 22 C 7.890852 10.021638 4.864662 3.500805 9.095962 23 C 7.788671 10.009665 5.071725 2.586678 8.964424 24 C 6.908385 9.160181 4.231003 3.503762 8.101051 25 C 6.047950 8.253955 2.852554 4.823023 7.313261 26 C 3.666687 4.168508 4.417996 11.335186 4.292094 27 C 4.046950 4.522001 5.181524 11.559976 4.496368 28 C 5.021865 4.951593 6.523581 12.887433 5.169336 29 C 5.617357 5.085147 7.186252 13.940732 5.637033 30 C 5.345948 4.762604 6.661579 13.763199 5.468622 31 C 4.422220 4.293342 5.338259 12.521778 4.818341 32 H 2.093362 2.143891 6.849360 10.830967 1.077111 33 H 3.225294 2.145101 6.092643 12.481338 3.138543 34 H 3.441186 5.353400 2.001063 8.161754 4.678468 35 H 5.075270 5.883975 3.315425 10.918079 6.020531 36 H 7.312424 8.950444 3.339673 7.700189 8.550488 37 H 7.507312 9.423819 4.067260 5.621163 8.739554 38 H 8.739345 10.821804 5.822282 3.478930 9.910404 39 H 7.118782 9.376339 4.866750 3.484937 8.245014 40 H 5.548940 7.730786 2.497084 5.636261 6.806249 41 H 3.979533 4.870712 4.937485 10.789142 4.540050 42 H 6.530793 5.772597 8.255028 14.950425 6.406840 43 H 6.101663 5.247175 7.413232 14.648390 6.134199 44 H 3.278208 3.907051 3.767493 10.646648 4.105195 45 H 2.596550 4.192450 2.685320 8.939488 3.798378 46 H 5.619707 7.053534 2.930193 9.537893 6.699498 47 H 6.658084 7.845084 3.443718 10.479568 7.723107 48 H 5.901776 6.797165 4.136756 11.234235 6.777466 11 12 13 14 15 11 C 0.000000 12 C 2.507492 0.000000 13 C 3.426940 1.547503 0.000000 14 C 4.698550 2.530397 1.561129 0.000000 15 C 5.861104 3.896547 2.548969 1.529006 0.000000 16 C 5.369035 2.891655 2.505609 1.499202 2.477743 17 C 7.061185 4.642937 4.775898 3.903956 4.685749 18 C 6.700546 4.260871 4.244027 3.657667 4.329552 19 C 10.726439 8.843498 8.896627 8.886680 9.195248 20 C 7.537189 5.240657 5.257458 4.914581 5.441770 21 C 8.495623 6.283399 6.501571 6.128399 6.734157 22 C 9.452824 7.360920 7.564891 7.319994 7.836864 23 C 9.557513 7.552623 7.597667 7.512105 7.872109 24 C 8.716475 6.711561 6.566854 6.564448 6.804940 25 C 7.673529 5.513255 5.313574 5.206449 5.503885 26 C 3.272107 2.526763 1.516911 2.515673 3.005901 27 C 3.979680 3.630198 2.524335 3.557450 3.574426 28 C 4.563797 4.767140 3.792832 4.698192 4.578840 29 C 4.595423 5.104092 4.332911 5.070867 5.084126 30 C 3.987305 4.385669 3.832032 4.403618 4.703266 31 C 3.276387 3.084967 2.547517 3.130451 3.707537 32 H 3.119893 4.447628 5.127865 6.640190 7.571823 33 H 1.077384 2.827669 3.677451 4.707320 5.882588 34 H 4.652849 2.617255 1.920181 2.505692 3.040650 35 H 4.650622 2.758515 2.158494 1.090113 2.155236 36 H 7.931859 5.585975 5.826700 4.937436 5.690532 37 H 8.646735 6.439041 6.792877 6.298270 7.021401 38 H 10.263902 8.222180 8.525292 8.251433 8.816784 39 H 9.039330 7.172813 6.907066 7.035372 7.137394 40 H 7.155859 5.029539 4.594376 4.575021 4.723038 41 H 4.471115 3.882941 2.718491 3.785193 3.665335 42 H 5.418766 6.151035 5.412202 6.114644 6.041176 43 H 4.457495 5.044655 4.676066 5.090824 5.453519 44 H 2.653066 1.086915 2.180419 2.667932 4.137288 45 H 3.279073 1.087603 2.157068 2.840149 4.205570 46 H 6.161890 4.167622 2.765957 2.155793 1.088097 47 H 6.755827 4.689156 3.499580 2.165697 1.088619 48 H 5.811347 4.236013 2.803072 2.164681 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.425410 0.000000 18 C 2.222775 1.367128 0.000000 19 C 7.717339 6.598692 5.686108 0.000000 20 C 3.586004 2.530526 1.466151 4.220047 0.000000 21 C 4.711681 3.019425 2.496237 3.709493 1.398137 22 C 5.962643 4.395018 3.763842 2.447143 2.416661 23 C 6.306149 5.195537 4.258303 1.427813 2.792236 24 C 5.521383 4.933845 3.752536 2.448201 2.416609 25 C 4.140993 3.756437 2.478202 3.711443 1.397559 26 C 3.835266 6.192555 5.728591 10.280592 6.745022 27 C 4.832324 7.195246 6.543432 10.566939 7.381753 28 C 6.074867 8.472253 7.887049 11.912204 8.757767 29 C 6.521071 8.908565 8.512575 12.927072 9.528911 30 C 5.824397 8.126207 7.909461 12.702175 9.051467 31 C 4.494980 6.773405 6.558166 11.442459 7.717279 32 H 7.039823 8.459053 7.685555 10.041049 7.979471 33 H 5.485206 7.208770 7.030512 11.452474 8.019826 34 H 2.503648 4.249301 3.238409 7.107530 3.831384 35 H 2.116673 4.255869 4.324773 9.777413 5.690272 36 H 3.480404 1.076056 2.205487 6.594699 2.930947 37 H 4.819557 2.726488 2.720138 4.572629 2.154179 38 H 6.850000 5.056391 4.635802 2.664716 3.396907 39 H 6.159559 5.870825 4.619178 2.667142 3.396641 40 H 3.755860 4.023297 2.673797 4.583905 2.142620 41 H 4.855594 7.116031 6.287208 9.838416 6.944579 42 H 7.578585 9.968318 9.584857 13.950860 10.597861 43 H 6.467109 8.670229 8.595818 13.570307 9.808509 44 H 3.050651 4.666854 4.602590 9.546733 5.747199 45 H 2.621849 3.920344 3.444848 7.860531 4.307030 46 H 2.745749 4.790408 4.148547 8.479555 5.022504 47 H 2.700175 4.528980 4.396957 9.376830 5.560220 48 H 3.427234 5.715113 5.378401 10.156583 6.479546 21 22 23 24 25 21 C 0.000000 22 C 1.381194 0.000000 23 C 2.404696 1.398172 0.000000 24 C 2.780672 2.419160 1.396986 0.000000 25 C 2.407824 2.781466 2.405197 1.382456 0.000000 26 C 8.010444 9.054314 9.017916 7.917480 6.705570 27 C 8.711338 9.629386 9.397466 8.181057 7.086247 28 C 10.088220 11.011389 10.762529 9.527837 8.452543 29 C 10.816232 11.836506 11.716786 10.542348 9.389627 30 C 10.267550 11.381441 11.422412 10.346394 9.112525 31 C 8.909749 10.042609 10.138067 9.111318 7.850431 32 H 8.859770 9.422990 9.178467 8.326478 7.691832 33 H 8.965837 10.018733 10.224582 9.407361 8.281620 34 H 5.161859 6.039022 5.864704 4.735529 3.559318 35 H 6.795795 8.059339 8.379485 7.516665 6.144857 36 H 2.916148 4.237658 5.263258 5.278203 4.283541 37 H 1.081002 2.127648 3.379902 3.861484 3.391662 38 H 2.141451 1.080256 2.149756 3.396617 3.861688 39 H 3.860971 3.396955 2.148863 1.080315 2.142152 40 H 3.384470 3.861224 3.385782 2.138434 1.079798 41 H 8.297457 9.103386 8.738238 7.465182 6.468021 42 H 11.891431 12.903196 12.758013 11.564109 10.430522 43 H 10.972636 12.136854 12.263517 11.238036 9.974267 44 H 6.687994 7.863551 8.214867 7.471951 6.225751 45 H 5.276141 6.330545 6.569928 5.821115 4.656993 46 H 6.378092 7.351716 7.219058 6.058815 4.838056 47 H 6.761585 7.902702 8.040237 7.066827 5.765419 48 H 7.788487 8.875647 8.857921 7.737295 6.466785 26 27 28 29 30 26 C 0.000000 27 C 1.390842 0.000000 28 C 2.398655 1.382612 0.000000 29 C 2.816027 2.424465 1.382412 0.000000 30 C 2.437074 2.783414 2.377692 1.387731 0.000000 31 C 1.389658 2.373258 2.711950 2.385199 1.380110 32 H 5.183491 5.182821 5.782352 6.348288 6.342698 33 H 3.340238 4.224860 4.646637 4.370500 3.508222 34 H 3.183017 3.590407 4.972396 5.854282 5.615973 35 H 2.705437 3.936473 4.874056 4.942964 4.030481 36 H 7.235961 8.264002 9.534044 9.935011 9.104287 37 H 8.304164 9.142878 10.501394 11.113246 10.441438 38 H 10.027470 10.649618 12.032219 12.824564 12.320940 39 H 8.147573 8.229596 9.529075 10.638411 10.582147 40 H 5.892485 6.152795 7.500147 8.492528 8.311992 41 H 2.140567 1.078112 2.142557 3.396468 3.861432 42 H 3.895370 3.394929 2.139103 1.079619 2.158967 43 H 3.399962 3.862728 3.372343 2.159775 1.079916 44 H 2.887012 4.182730 5.160535 5.220508 4.249729 45 H 3.444928 4.433607 5.670266 6.125476 5.453000 46 H 3.359194 3.616843 4.722807 5.487929 5.324365 47 H 3.998257 4.617605 5.529448 5.916084 5.449250 48 H 2.664536 3.043431 3.800999 4.218035 3.951753 31 32 33 34 35 31 C 0.000000 32 H 5.784923 0.000000 33 H 2.897888 4.150035 0.000000 34 H 4.418031 5.319482 5.200117 0.000000 35 H 2.795797 7.020206 4.412446 3.510863 0.000000 36 H 7.755265 9.303789 8.052680 5.284451 5.196721 37 H 9.066045 9.275592 9.017849 5.699276 6.814713 38 H 10.967955 10.217470 10.811828 7.063278 8.930248 39 H 9.418724 8.366704 9.793675 5.001699 8.048081 40 H 7.106874 7.202984 7.770203 2.753730 5.593363 41 H 3.357589 5.080154 4.917398 3.149792 4.415068 42 H 3.376613 7.039585 5.143385 6.903033 5.941013 43 H 2.128565 7.028476 3.755589 6.533559 4.520533 44 H 2.960269 5.149506 2.562770 3.526833 2.457739 45 H 4.132077 4.662043 3.720873 2.376762 3.251342 46 H 4.351169 7.430385 6.361102 2.581158 3.053565 47 H 4.501219 8.586115 6.690165 3.872756 2.513858 48 H 3.199966 7.619240 5.749625 3.675955 2.478453 36 37 38 39 40 36 H 0.000000 37 H 2.283549 0.000000 38 H 4.694994 2.453450 0.000000 39 H 6.291098 4.941749 4.287088 0.000000 40 H 4.752809 4.282704 4.941461 2.469768 0.000000 41 H 8.189367 8.841150 10.147745 7.409383 5.483253 42 H 10.990030 12.191749 13.895896 11.621823 9.514005 43 H 9.595151 11.060898 13.042057 11.528041 9.220020 44 H 5.530412 6.675717 8.660008 8.024419 5.823784 45 H 4.820572 5.442151 7.169060 6.361049 4.323284 46 H 5.807047 6.822092 8.376482 6.278620 3.953140 47 H 5.430824 6.960013 8.834567 7.472851 5.096761 48 H 6.718928 8.081146 9.867298 7.989604 5.618356 41 42 43 44 45 41 H 0.000000 42 H 4.275929 0.000000 43 H 4.940800 2.519933 0.000000 44 H 4.640669 6.229935 4.702391 0.000000 45 H 4.474393 7.182396 6.118840 1.768791 0.000000 46 H 3.382037 6.440507 6.187222 4.648653 4.319712 47 H 4.731611 6.820512 6.074856 4.775409 4.899777 48 H 3.324444 5.108106 4.707144 4.427838 4.770881 46 47 48 46 H 0.000000 47 H 1.770494 0.000000 48 H 1.767592 1.767883 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393426 0.0703518 0.0656439 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.7057066465 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.6658840932 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-65150.chk" B after Tr= 0.000013 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= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2407 1647. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 2417 2148. Error on total polarization charges = 0.00512 SCF Done: E(RPW6B95D3) = -1797.54787844 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 -0.000000377 0.000000542 -0.000000579 2 9 0.000000985 0.000001061 0.000000245 3 9 0.000000989 0.000000768 0.000000468 4 8 0.000000089 0.000000016 0.000000117 5 7 0.000000883 -0.000000216 0.000000808 6 7 0.000000490 -0.000000395 0.000000790 7 7 0.000001465 -0.000000139 0.000001300 8 7 -0.000000532 0.000000001 -0.000000392 9 7 -0.000002133 -0.000002263 -0.000000554 10 6 0.000000940 -0.000000548 0.000001224 11 6 0.000001097 0.000000040 0.000001022 12 6 0.000000525 0.000000200 0.000000379 13 6 0.000000353 0.000000261 0.000000097 14 6 0.000000076 0.000000628 -0.000000297 15 6 -0.000000041 0.000000840 -0.000000558 16 6 -0.000000030 0.000000270 -0.000000290 17 6 -0.000000723 0.000000023 -0.000000610 18 6 -0.000000632 -0.000000198 -0.000000696 19 6 -0.000001787 -0.000001990 -0.000000440 20 6 -0.000000983 -0.000000705 -0.000000441 21 6 -0.000001277 -0.000000899 -0.000000645 22 6 -0.000001640 -0.000001282 -0.000000564 23 6 -0.000001540 -0.000001533 -0.000000501 24 6 -0.000001331 -0.000001247 -0.000000556 25 6 -0.000001163 -0.000000783 -0.000000527 26 6 0.000000652 0.000000645 0.000000256 27 6 0.000000712 0.000000553 0.000000282 28 6 0.000001055 0.000000807 0.000000384 29 6 0.000001289 0.000001198 0.000000456 30 6 0.000001288 0.000001265 0.000000399 31 6 0.000000958 0.000000996 0.000000307 32 1 0.000000972 -0.000000816 0.000001392 33 1 0.000001220 0.000000445 0.000000887 34 1 -0.000000138 -0.000000124 -0.000000069 35 1 0.000000301 0.000000915 -0.000000275 36 1 -0.000000863 -0.000000027 -0.000000760 37 1 -0.000001179 -0.000000817 -0.000000613 38 1 -0.000001698 -0.000001537 -0.000000585 39 1 -0.000001373 -0.000001403 -0.000000428 40 1 -0.000000901 -0.000000656 -0.000000376 41 1 0.000000458 0.000000297 0.000000235 42 1 0.000001540 0.000001387 0.000000553 43 1 0.000001522 0.000001519 0.000000458 44 1 0.000000581 0.000000377 0.000000331 45 1 0.000000220 -0.000000141 0.000000271 46 1 -0.000000258 0.000000582 -0.000000576 47 1 -0.000000226 0.000001022 -0.000000834 48 1 0.000000164 0.000001061 -0.000000495 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002263 RMS 0.000000861 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 0.000000035 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= -1.46D-11 DEPred=-2.72D-11 R= 5.34D-01 Trust test= 5.34D-01 RLast= 7.19D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00173 0.00196 0.00310 0.00371 0.00691 Eigenvalues --- 0.00860 0.01142 0.01376 0.01700 0.01776 Eigenvalues --- 0.01839 0.01878 0.01945 0.02113 0.02127 Eigenvalues --- 0.02183 0.02194 0.02222 0.02231 0.02237 Eigenvalues --- 0.02247 0.02257 0.02267 0.02281 0.02296 Eigenvalues --- 0.02310 0.02319 0.02320 0.02335 0.02404 Eigenvalues --- 0.02503 0.02589 0.02658 0.03770 0.04565 Eigenvalues --- 0.04861 0.05001 0.05392 0.05463 0.05590 Eigenvalues --- 0.05706 0.06019 0.06601 0.06758 0.07133 Eigenvalues --- 0.07617 0.08081 0.08322 0.09526 0.12798 Eigenvalues --- 0.15292 0.15551 0.15887 0.15922 0.15996 Eigenvalues --- 0.16001 0.16001 0.16003 0.16006 0.16021 Eigenvalues --- 0.16031 0.16130 0.16233 0.16700 0.17182 Eigenvalues --- 0.19021 0.19625 0.20968 0.22059 0.22245 Eigenvalues --- 0.22712 0.23006 0.23139 0.23777 0.24111 Eigenvalues --- 0.24488 0.24647 0.24897 0.25001 0.25008 Eigenvalues --- 0.25607 0.25786 0.26023 0.26425 0.27438 Eigenvalues --- 0.29720 0.29863 0.30634 0.30965 0.32535 Eigenvalues --- 0.33769 0.34294 0.34803 0.34988 0.35047 Eigenvalues --- 0.35136 0.35329 0.35526 0.35894 0.35955 Eigenvalues --- 0.35992 0.36022 0.36034 0.36084 0.36179 Eigenvalues --- 0.36504 0.36575 0.36637 0.37341 0.38356 Eigenvalues --- 0.39233 0.41306 0.41933 0.42929 0.43212 Eigenvalues --- 0.43499 0.44250 0.46140 0.46472 0.47200 Eigenvalues --- 0.47266 0.47540 0.48007 0.48353 0.48635 Eigenvalues --- 0.48856 0.50051 0.51082 0.52332 0.52822 Eigenvalues --- 0.53079 0.53695 0.54955 0.56202 0.60955 Eigenvalues --- 0.64658 0.68365 1.29424 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 270 269 268 267 266 265 264 263 262 261 RFO step: Lambda=-2.17571015D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.63813 0.36187 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000935 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27545 0.00000 0.00000 0.00000 0.00000 3.27545 R2 3.23734 -0.00000 -0.00000 -0.00000 -0.00000 3.23734 R3 2.56532 -0.00000 0.00000 -0.00000 -0.00000 2.56532 R4 2.53478 -0.00000 -0.00000 0.00000 -0.00000 2.53478 R5 2.65006 -0.00000 -0.00000 0.00000 -0.00000 2.65006 R6 1.83392 -0.00000 -0.00000 -0.00000 -0.00000 1.83392 R7 2.54775 -0.00000 -0.00000 -0.00000 -0.00000 2.54775 R8 2.54093 0.00000 0.00000 0.00000 0.00000 2.54093 R9 2.72097 -0.00000 -0.00000 -0.00000 -0.00000 2.72097 R10 2.49165 -0.00000 0.00000 -0.00000 -0.00000 2.49165 R11 2.56303 -0.00000 0.00000 -0.00000 -0.00000 2.56303 R12 2.48691 0.00000 -0.00000 0.00000 0.00000 2.48691 R13 2.45779 -0.00000 -0.00000 -0.00000 -0.00000 2.45779 R14 2.60049 -0.00000 0.00000 -0.00000 -0.00000 2.60049 R15 2.18994 -0.00000 0.00000 -0.00000 -0.00000 2.18994 R16 2.03545 -0.00000 -0.00000 -0.00000 -0.00000 2.03545 R17 2.03596 0.00000 0.00000 0.00000 0.00000 2.03596 R18 2.92436 0.00000 0.00000 -0.00000 0.00000 2.92436 R19 2.05397 0.00000 -0.00000 0.00000 0.00000 2.05397 R20 2.05527 -0.00000 -0.00000 -0.00000 -0.00000 2.05527 R21 2.95011 -0.00000 -0.00000 0.00000 -0.00000 2.95011 R22 2.86655 0.00000 0.00000 0.00000 0.00000 2.86655 R23 2.88940 -0.00000 0.00000 -0.00000 0.00000 2.88940 R24 2.83308 0.00000 0.00000 0.00000 0.00000 2.83308 R25 2.06002 0.00000 0.00000 0.00000 0.00000 2.06002 R26 2.05621 -0.00000 0.00000 -0.00000 -0.00000 2.05621 R27 2.05719 0.00000 -0.00000 0.00000 0.00000 2.05719 R28 2.05700 0.00000 -0.00000 0.00000 -0.00000 2.05700 R29 2.58350 0.00000 0.00000 0.00000 0.00000 2.58350 R30 2.03345 0.00000 -0.00000 0.00000 -0.00000 2.03345 R31 2.77062 0.00000 0.00000 0.00000 0.00000 2.77062 R32 2.69818 0.00000 0.00000 -0.00000 -0.00000 2.69817 R33 2.64210 -0.00000 0.00000 -0.00000 0.00000 2.64210 R34 2.64100 -0.00000 -0.00000 -0.00000 -0.00000 2.64100 R35 2.61008 0.00000 -0.00000 -0.00000 -0.00000 2.61008 R36 2.04280 -0.00000 -0.00000 0.00000 -0.00000 2.04280 R37 2.64216 0.00000 0.00000 -0.00000 0.00000 2.64216 R38 2.04139 0.00000 0.00000 -0.00000 -0.00000 2.04139 R39 2.63992 0.00000 0.00000 -0.00000 -0.00000 2.63992 R40 2.61246 0.00000 0.00000 -0.00000 0.00000 2.61246 R41 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R42 2.04052 -0.00000 -0.00000 -0.00000 -0.00000 2.04052 R43 2.62831 0.00000 0.00000 0.00000 0.00000 2.62831 R44 2.62607 0.00000 -0.00000 0.00000 0.00000 2.62607 R45 2.61276 0.00000 -0.00000 -0.00000 -0.00000 2.61276 R46 2.03734 -0.00000 0.00000 -0.00000 -0.00000 2.03734 R47 2.61238 0.00000 0.00000 0.00000 0.00000 2.61238 R48 2.62243 0.00000 -0.00000 0.00000 -0.00000 2.62243 R49 2.04018 0.00000 0.00000 -0.00000 0.00000 2.04018 R50 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-0.00000 -0.00363 D115 0.00534 -0.00000 0.00000 -0.00000 0.00000 0.00534 D116 3.13996 0.00000 0.00000 0.00000 0.00000 3.13996 D117 -0.00564 -0.00000 -0.00000 0.00000 -0.00000 -0.00564 D118 3.13151 -0.00000 0.00000 0.00000 0.00000 3.13151 D119 -3.14016 -0.00000 -0.00000 0.00000 -0.00000 -3.14016 D120 -0.00302 -0.00000 0.00000 -0.00000 -0.00000 -0.00302 D121 3.11986 0.00000 0.00000 -0.00000 0.00000 3.11986 D122 0.00151 0.00000 0.00000 -0.00000 0.00000 0.00151 D123 -0.01739 -0.00000 0.00000 -0.00000 -0.00000 -0.01739 D124 -3.13574 0.00000 -0.00000 -0.00000 -0.00000 -3.13574 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000059 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-6.081767D-12 Optimization stopped. -- Number of steps exceeded, NStep= 270 -- Flag reset to prevent archiving. ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,16) 1.7333 -DE/DX = 0.0 ! ! R2 R(1,17) 1.7131 -DE/DX = 0.0 ! ! R3 R(2,31) 1.3575 -DE/DX = 0.0 ! ! R4 R(3,28) 1.3413 -DE/DX = 0.0 ! ! R5 R(4,13) 1.4024 -DE/DX = 0.0 ! ! R6 R(4,34) 0.9705 -DE/DX = 0.0 ! ! R7 R(5,6) 1.3482 -DE/DX = 0.0 ! ! R8 R(5,11) 1.3446 -DE/DX = 0.0 ! ! R9 R(5,12) 1.4399 -DE/DX = 0.0 ! ! R10 R(6,10) 1.3185 -DE/DX = 0.0 ! ! R11 R(7,10) 1.3563 -DE/DX = 0.0 ! ! R12 R(7,11) 1.316 -DE/DX = 0.0 ! ! R13 R(8,16) 1.3006 -DE/DX = 0.0 ! ! R14 R(8,18) 1.3761 -DE/DX = 0.0 ! ! R15 R(9,19) 1.1589 -DE/DX = 0.0 ! ! R16 R(10,32) 1.0771 -DE/DX = 0.0 ! ! R17 R(11,33) 1.0774 -DE/DX = 0.0 ! ! R18 R(12,13) 1.5475 -DE/DX = 0.0 ! ! R19 R(12,44) 1.0869 -DE/DX = 0.0 ! ! R20 R(12,45) 1.0876 -DE/DX = 0.0 ! ! R21 R(13,14) 1.5611 -DE/DX = 0.0 ! ! R22 R(13,26) 1.5169 -DE/DX = 0.0 ! ! R23 R(14,15) 1.529 -DE/DX = 0.0 ! ! R24 R(14,16) 1.4992 -DE/DX = 0.0 ! ! R25 R(14,35) 1.0901 -DE/DX = 0.0 ! ! R26 R(15,46) 1.0881 -DE/DX = 0.0 ! ! R27 R(15,47) 1.0886 -DE/DX = 0.0 ! ! R28 R(15,48) 1.0885 -DE/DX = 0.0 ! ! R29 R(17,18) 1.3671 -DE/DX = 0.0 ! ! R30 R(17,36) 1.0761 -DE/DX = 0.0 ! ! R31 R(18,20) 1.4662 -DE/DX = 0.0 ! ! R32 R(19,23) 1.4278 -DE/DX = 0.0 ! ! R33 R(20,21) 1.3981 -DE/DX = 0.0 ! ! R34 R(20,25) 1.3976 -DE/DX = 0.0 ! ! R35 R(21,22) 1.3812 -DE/DX = 0.0 ! ! R36 R(21,37) 1.081 -DE/DX = 0.0 ! ! R37 R(22,23) 1.3982 -DE/DX = 0.0 ! ! R38 R(22,38) 1.0803 -DE/DX = 0.0 ! ! R39 R(23,24) 1.397 -DE/DX = 0.0 ! ! R40 R(24,25) 1.3825 -DE/DX = 0.0 ! ! R41 R(24,39) 1.0803 -DE/DX = 0.0 ! ! R42 R(25,40) 1.0798 -DE/DX = 0.0 ! ! R43 R(26,27) 1.3908 -DE/DX = 0.0 ! ! R44 R(26,31) 1.3897 -DE/DX = 0.0 ! ! R45 R(27,28) 1.3826 -DE/DX = 0.0 ! ! R46 R(27,41) 1.0781 -DE/DX = 0.0 ! ! R47 R(28,29) 1.3824 -DE/DX = 0.0 ! ! R48 R(29,30) 1.3877 -DE/DX = 0.0 ! ! R49 R(29,42) 1.0796 -DE/DX = 0.0 ! ! R50 R(30,31) 1.3801 -DE/DX = 0.0 ! ! R51 R(30,43) 1.0799 -DE/DX = 0.0 ! ! A1 A(16,1,17) 89.455 -DE/DX = 0.0 ! ! A2 A(13,4,34) 106.6239 -DE/DX = 0.0 ! ! A3 A(6,5,11) 109.7694 -DE/DX = 0.0 ! ! A4 A(6,5,12) 121.6599 -DE/DX = 0.0 ! ! A5 A(11,5,12) 128.4217 -DE/DX = 0.0 ! ! A6 A(5,6,10) 102.1406 -DE/DX = 0.0 ! ! A7 A(10,7,11) 102.2403 -DE/DX = 0.0 ! ! A8 A(16,8,18) 112.2508 -DE/DX = 0.0 ! ! A9 A(6,10,7) 115.39 -DE/DX = 0.0 ! ! A10 A(6,10,32) 121.4853 -DE/DX = 0.0 ! ! A11 A(7,10,32) 123.1228 -DE/DX = 0.0 ! ! A12 A(5,11,7) 110.4578 -DE/DX = 0.0 ! ! A13 A(5,11,33) 122.4825 -DE/DX = 0.0 ! ! A14 A(7,11,33) 127.0566 -DE/DX = 0.0 ! ! A15 A(5,12,13) 113.0652 -DE/DX = 0.0 ! ! A16 A(5,12,44) 107.8605 -DE/DX = 0.0 ! ! A17 A(5,12,45) 107.8183 -DE/DX = 0.0 ! ! A18 A(13,12,44) 110.4996 -DE/DX = 0.0 ! ! A19 A(13,12,45) 108.6293 -DE/DX = 0.0 ! ! A20 A(44,12,45) 108.8624 -DE/DX = 0.0 ! ! A21 A(4,13,12) 109.8648 -DE/DX = 0.0 ! ! A22 A(4,13,14) 110.4531 -DE/DX = 0.0 ! ! A23 A(4,13,26) 106.8337 -DE/DX = 0.0 ! ! A24 A(12,13,14) 108.9746 -DE/DX = 0.0 ! ! A25 A(12,13,26) 111.0819 -DE/DX = 0.0 ! ! A26 A(14,13,26) 109.6219 -DE/DX = 0.0 ! ! A27 A(13,14,15) 111.147 -DE/DX = 0.0 ! ! A28 A(13,14,16) 109.9009 -DE/DX = 0.0 ! ! A29 A(13,14,35) 107.679 -DE/DX = 0.0 ! ! A30 A(15,14,16) 109.8103 -DE/DX = 0.0 ! ! A31 A(15,14,35) 109.6106 -DE/DX = 0.0 ! ! A32 A(16,14,35) 108.6333 -DE/DX = 0.0 ! ! A33 A(14,15,46) 109.7727 -DE/DX = 0.0 ! ! A34 A(14,15,47) 110.5266 -DE/DX = 0.0 ! ! A35 A(14,15,48) 110.4518 -DE/DX = 0.0 ! ! A36 A(46,15,47) 108.8547 -DE/DX = 0.0 ! ! A37 A(46,15,48) 108.5998 -DE/DX = 0.0 ! ! A38 A(47,15,48) 108.5878 -DE/DX = 0.0 ! ! A39 A(1,16,8) 113.7463 -DE/DX = 0.0 ! ! A40 A(1,16,14) 122.9647 -DE/DX = 0.0 ! ! A41 A(8,16,14) 123.2878 -DE/DX = 0.0 ! ! A42 A(1,17,18) 110.5316 -DE/DX = 0.0 ! ! A43 A(1,17,36) 120.8133 -DE/DX = 0.0 ! ! A44 A(18,17,36) 128.6412 -DE/DX = 0.0 ! ! A45 A(8,18,17) 114.0132 -DE/DX = 0.0 ! ! A46 A(8,18,20) 119.4772 -DE/DX = 0.0 ! ! A47 A(17,18,20) 126.5068 -DE/DX = 0.0 ! ! A48 A(18,20,21) 121.2495 -DE/DX = 0.0 ! ! A49 A(18,20,25) 119.8336 -DE/DX = 0.0 ! ! A50 A(21,20,25) 118.9169 -DE/DX = 0.0 ! ! A51 A(20,21,22) 120.8027 -DE/DX = 0.0 ! ! A52 A(20,21,37) 120.1258 -DE/DX = 0.0 ! ! A53 A(22,21,37) 119.0638 -DE/DX = 0.0 ! ! A54 A(21,22,23) 119.8089 -DE/DX = 0.0 ! ! A55 A(21,22,38) 120.4248 -DE/DX = 0.0 ! ! A56 A(23,22,38) 119.7644 -DE/DX = 0.0 ! ! A57 A(19,23,22) 119.9776 -DE/DX = 0.0 ! ! A58 A(19,23,24) 120.1466 -DE/DX = 0.0 ! ! A59 A(22,23,24) 119.8757 -DE/DX = 0.0 ! ! A60 A(23,24,25) 119.845 -DE/DX = 0.0 ! ! A61 A(23,24,39) 119.7762 -DE/DX = 0.0 ! ! A62 A(25,24,39) 120.3786 -DE/DX = 0.0 ! ! A63 A(20,25,24) 120.749 -DE/DX = 0.0 ! ! A64 A(20,25,40) 119.1836 -DE/DX = 0.0 ! ! A65 A(24,25,40) 120.0661 -DE/DX = 0.0 ! ! A66 A(13,26,27) 120.4246 -DE/DX = 0.0 ! ! A67 A(13,26,31) 122.3782 -DE/DX = 0.0 ! ! A68 A(27,26,31) 117.1968 -DE/DX = 0.0 ! ! A69 A(26,27,28) 119.7336 -DE/DX = 0.0 ! ! A70 A(26,27,41) 119.6866 -DE/DX = 0.0 ! ! A71 A(28,27,41) 120.5787 -DE/DX = 0.0 ! ! A72 A(3,28,27) 118.6263 -DE/DX = 0.0 ! ! A73 A(3,28,29) 118.8482 -DE/DX = 0.0 ! ! A74 A(27,28,29) 122.5254 -DE/DX = 0.0 ! ! A75 A(28,29,30) 118.2587 -DE/DX = 0.0 ! ! A76 A(28,29,42) 120.1474 -DE/DX = 0.0 ! ! A77 A(30,29,42) 121.5927 -DE/DX = 0.0 ! ! A78 A(29,30,31) 119.028 -DE/DX = 0.0 ! ! A79 A(29,30,43) 121.6469 -DE/DX = 0.0 ! ! A80 A(31,30,43) 119.3246 -DE/DX = 0.0 ! ! A81 A(2,31,26) 118.9097 -DE/DX = 0.0 ! ! A82 A(2,31,30) 117.8209 -DE/DX = 0.0 ! ! A83 A(26,31,30) 123.2564 -DE/DX = 0.0 ! ! A84 L(9,19,23,38,-1) 179.912 -DE/DX = 0.0 ! ! A85 L(9,19,23,38,-2) 180.093 -DE/DX = 0.0 ! ! D1 D(17,1,16,8) -0.0061 -DE/DX = 0.0 ! ! D2 D(17,1,16,14) 179.6139 -DE/DX = 0.0 ! ! D3 D(16,1,17,18) 0.3335 -DE/DX = 0.0 ! ! D4 D(16,1,17,36) -178.4207 -DE/DX = 0.0 ! ! D5 D(34,4,13,12) 68.3495 -DE/DX = 0.0 ! ! D6 D(34,4,13,14) -51.8974 -DE/DX = 0.0 ! ! D7 D(34,4,13,26) -171.0602 -DE/DX = 0.0 ! ! D8 D(11,5,6,10) 0.3648 -DE/DX = 0.0 ! ! D9 D(12,5,6,10) 176.2793 -DE/DX = 0.0 ! ! D10 D(6,5,11,7) -0.4858 -DE/DX = 0.0 ! ! D11 D(6,5,11,33) -179.887 -DE/DX = 0.0 ! ! D12 D(12,5,11,7) -176.0465 -DE/DX = 0.0 ! ! D13 D(12,5,11,33) 4.5524 -DE/DX = 0.0 ! ! D14 D(6,5,12,13) -79.3033 -DE/DX = 0.0 ! ! D15 D(6,5,12,44) 158.2095 -DE/DX = 0.0 ! ! D16 D(6,5,12,45) 40.7998 -DE/DX = 0.0 ! ! D17 D(11,5,12,13) 95.7875 -DE/DX = 0.0 ! ! D18 D(11,5,12,44) -26.6998 -DE/DX = 0.0 ! ! D19 D(11,5,12,45) -144.1094 -DE/DX = 0.0 ! ! D20 D(5,6,10,7) -0.1409 -DE/DX = 0.0 ! ! D21 D(5,6,10,32) 179.3888 -DE/DX = 0.0 ! ! D22 D(11,7,10,6) -0.1366 -DE/DX = 0.0 ! ! D23 D(11,7,10,32) -179.6578 -DE/DX = 0.0 ! ! D24 D(10,7,11,5) 0.3657 -DE/DX = 0.0 ! ! D25 D(10,7,11,33) 179.7327 -DE/DX = 0.0 ! ! D26 D(18,8,16,1) -0.3248 -DE/DX = 0.0 ! ! D27 D(18,8,16,14) -179.9434 -DE/DX = 0.0 ! ! D28 D(16,8,18,17) 0.5966 -DE/DX = 0.0 ! ! D29 D(16,8,18,20) -179.9775 -DE/DX = 0.0 ! ! D30 D(5,12,13,4) 70.3599 -DE/DX = 0.0 ! ! D31 D(5,12,13,14) -168.5006 -DE/DX = 0.0 ! ! D32 D(5,12,13,26) -47.6282 -DE/DX = 0.0 ! ! D33 D(44,12,13,4) -168.6368 -DE/DX = 0.0 ! ! D34 D(44,12,13,14) -47.4974 -DE/DX = 0.0 ! ! D35 D(44,12,13,26) 73.3751 -DE/DX = 0.0 ! ! D36 D(45,12,13,4) -49.2783 -DE/DX = 0.0 ! ! D37 D(45,12,13,14) 71.8612 -DE/DX = 0.0 ! ! D38 D(45,12,13,26) -167.2664 -DE/DX = 0.0 ! ! D39 D(4,13,14,15) -55.4917 -DE/DX = 0.0 ! ! D40 D(4,13,14,16) 66.2766 -DE/DX = 0.0 ! ! D41 D(4,13,14,35) -175.5571 -DE/DX = 0.0 ! ! D42 D(12,13,14,15) -176.2711 -DE/DX = 0.0 ! ! D43 D(12,13,14,16) -54.5029 -DE/DX = 0.0 ! ! D44 D(12,13,14,35) 63.6634 -DE/DX = 0.0 ! ! D45 D(26,13,14,15) 61.9662 -DE/DX = 0.0 ! ! D46 D(26,13,14,16) -176.2655 -DE/DX = 0.0 ! ! D47 D(26,13,14,35) -58.0992 -DE/DX = 0.0 ! ! D48 D(4,13,26,27) 4.2245 -DE/DX = 0.0 ! ! D49 D(4,13,26,31) -176.0218 -DE/DX = 0.0 ! ! D50 D(12,13,26,27) 124.034 -DE/DX = 0.0 ! ! D51 D(12,13,26,31) -56.2122 -DE/DX = 0.0 ! ! D52 D(14,13,26,27) -115.4755 -DE/DX = 0.0 ! ! D53 D(14,13,26,31) 64.2782 -DE/DX = 0.0 ! ! D54 D(13,14,15,46) 58.207 -DE/DX = 0.0 ! ! D55 D(13,14,15,47) 178.2926 -DE/DX = 0.0 ! ! D56 D(13,14,15,48) -61.5157 -DE/DX = 0.0 ! ! D57 D(16,14,15,46) -63.6141 -DE/DX = 0.0 ! ! D58 D(16,14,15,47) 56.4716 -DE/DX = 0.0 ! ! D59 D(16,14,15,48) 176.6633 -DE/DX = 0.0 ! ! D60 D(35,14,15,46) 177.1199 -DE/DX = 0.0 ! ! D61 D(35,14,15,47) -62.7945 -DE/DX = 0.0 ! ! D62 D(35,14,15,48) 57.3973 -DE/DX = 0.0 ! ! D63 D(13,14,16,1) 131.6533 -DE/DX = 0.0 ! ! D64 D(13,14,16,8) -48.7629 -DE/DX = 0.0 ! ! D65 D(15,14,16,1) -105.7846 -DE/DX = 0.0 ! ! D66 D(15,14,16,8) 73.7992 -DE/DX = 0.0 ! ! D67 D(35,14,16,1) 14.0787 -DE/DX = 0.0 ! ! D68 D(35,14,16,8) -166.3374 -DE/DX = 0.0 ! ! D69 D(1,17,18,8) -0.59 -DE/DX = 0.0 ! ! D70 D(1,17,18,20) -179.9683 -DE/DX = 0.0 ! ! D71 D(36,17,18,8) 178.0401 -DE/DX = 0.0 ! ! D72 D(36,17,18,20) -1.3382 -DE/DX = 0.0 ! ! D73 D(8,18,20,21) 166.5752 -DE/DX = 0.0 ! ! D74 D(8,18,20,25) -13.4251 -DE/DX = 0.0 ! ! D75 D(17,18,20,21) -14.0771 -DE/DX = 0.0 ! ! D76 D(17,18,20,25) 165.9226 -DE/DX = 0.0 ! ! D77 D(18,20,21,22) 179.4986 -DE/DX = 0.0 ! ! D78 D(18,20,21,37) -1.5162 -DE/DX = 0.0 ! ! D79 D(25,20,21,22) -0.5011 -DE/DX = 0.0 ! ! D80 D(25,20,21,37) 178.4841 -DE/DX = 0.0 ! ! D81 D(18,20,25,24) -179.6749 -DE/DX = 0.0 ! ! D82 D(18,20,25,40) -0.0959 -DE/DX = 0.0 ! ! D83 D(21,20,25,24) 0.3248 -DE/DX = 0.0 ! ! D84 D(21,20,25,40) 179.9037 -DE/DX = 0.0 ! ! D85 D(20,21,22,23) 0.3217 -DE/DX = 0.0 ! ! D86 D(20,21,22,38) 179.8205 -DE/DX = 0.0 ! ! D87 D(37,21,22,23) -178.6741 -DE/DX = 0.0 ! ! D88 D(37,21,22,38) 0.8247 -DE/DX = 0.0 ! ! D89 D(21,22,23,19) 179.8994 -DE/DX = 0.0 ! ! D90 D(21,22,23,24) 0.0386 -DE/DX = 0.0 ! ! D91 D(38,22,23,19) 0.3973 -DE/DX = 0.0 ! ! D92 D(38,22,23,24) -179.4635 -DE/DX = 0.0 ! ! D93 D(19,23,24,25) 179.9272 -DE/DX = 0.0 ! ! D94 D(19,23,24,39) 0.0701 -DE/DX = 0.0 ! ! D95 D(22,23,24,25) -0.2122 -DE/DX = 0.0 ! ! D96 D(22,23,24,39) 179.9308 -DE/DX = 0.0 ! ! D97 D(23,24,25,20) 0.0276 -DE/DX = 0.0 ! ! D98 D(23,24,25,40) -179.5477 -DE/DX = 0.0 ! ! D99 D(39,24,25,20) 179.8838 -DE/DX = 0.0 ! ! D100 D(39,24,25,40) 0.3086 -DE/DX = 0.0 ! ! D101 D(13,26,27,28) 179.565 -DE/DX = 0.0 ! ! D102 D(13,26,27,41) -0.8107 -DE/DX = 0.0 ! ! D103 D(31,26,27,28) -0.2012 -DE/DX = 0.0 ! ! D104 D(31,26,27,41) 179.4231 -DE/DX = 0.0 ! ! D105 D(13,26,31,2) 1.7633 -DE/DX = 0.0 ! ! D106 D(13,26,31,30) -179.582 -DE/DX = 0.0 ! ! D107 D(27,26,31,2) -178.4755 -DE/DX = 0.0 ! ! D108 D(27,26,31,30) 0.1792 -DE/DX = 0.0 ! ! D109 D(26,27,28,3) -179.9236 -DE/DX = 0.0 ! ! D110 D(26,27,28,29) -0.038 -DE/DX = 0.0 ! ! D111 D(41,27,28,3) 0.4556 -DE/DX = 0.0 ! ! D112 D(41,27,28,29) -179.6589 -DE/DX = 0.0 ! ! D113 D(3,28,29,30) -179.809 -DE/DX = 0.0 ! ! D114 D(3,28,29,42) -0.2081 -DE/DX = 0.0 ! ! D115 D(27,28,29,30) 0.3057 -DE/DX = 0.0 ! ! D116 D(27,28,29,42) 179.9066 -DE/DX = 0.0 ! ! D117 D(28,29,30,31) -0.323 -DE/DX = 0.0 ! ! D118 D(28,29,30,43) 179.422 -DE/DX = 0.0 ! ! D119 D(42,29,30,31) -179.9179 -DE/DX = 0.0 ! ! D120 D(42,29,30,43) -0.1728 -DE/DX = 0.0 ! ! D121 D(29,30,31,2) 178.7549 -DE/DX = 0.0 ! ! D122 D(29,30,31,26) 0.0864 -DE/DX = 0.0 ! ! D123 D(43,30,31,2) -0.9962 -DE/DX = 0.0 ! ! D124 D(43,30,31,26) -179.6646 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901145 8.086291 6.690735 2 9 0 -1.728372 11.014376 3.034126 3 9 0 2.309241 9.219951 -0.088452 4 8 0 1.183027 8.321563 4.465792 5 7 0 1.082096 11.276538 4.991513 6 7 0 2.353295 11.065674 5.388071 7 7 0 2.189099 12.999845 4.228910 8 7 0 -0.473190 7.322534 6.508627 9 7 0 3.562752 4.012983 12.045124 10 6 0 2.973038 12.125799 4.907898 11 6 0 1.006455 12.426900 4.299482 12 6 0 0.044184 10.308588 5.234527 13 6 0 0.064051 9.132851 4.228538 14 6 0 -1.251565 8.307414 4.386442 15 6 0 -1.243527 7.077576 3.477986 16 6 0 -1.419507 7.883120 5.814509 17 6 0 -2.169785 7.365905 8.062215 18 6 0 -0.873567 7.026031 7.791394 19 6 0 2.812857 4.525965 11.325764 20 6 0 0.072006 6.389151 8.713280 21 6 0 -0.186718 6.321772 10.085617 22 6 0 0.705734 5.710503 10.944440 23 6 0 1.886737 5.156818 10.440905 24 6 0 2.159046 5.224982 9.072412 25 6 0 1.257269 5.835911 8.221091 26 6 0 0.181202 9.636756 2.802573 27 6 0 1.215634 9.197576 1.983113 28 6 0 1.303587 9.659263 0.682834 29 6 0 0.394443 10.553038 0.148338 30 6 0 -0.638784 11.002662 0.958324 31 6 0 -0.723226 10.538854 2.255419 32 1 0 4.028611 12.277130 5.059661 33 1 0 0.081369 12.794392 3.887267 34 1 0 1.035051 7.887700 5.321172 35 1 0 -2.084293 8.956767 4.115790 36 1 0 -2.728241 7.215786 8.969677 37 1 0 -1.085700 6.764885 10.490645 38 1 0 0.501068 5.664456 12.004131 39 1 0 3.072580 4.797629 8.685236 40 1 0 1.460705 5.884154 7.161728 41 1 0 1.945494 8.504573 2.369605 42 1 0 0.500684 10.889588 -0.871967 43 1 0 -1.373830 11.707985 0.599932 44 1 0 -0.910525 10.826670 5.195703 45 1 0 0.187953 9.910934 6.236566 46 1 0 -0.383973 6.452758 3.711922 47 1 0 -2.151507 6.493590 3.618074 48 1 0 -1.181175 7.376823 2.433268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829065 0.000000 3 F 8.625004 5.410432 0.000000 4 O 4.656843 4.216297 4.776673 0.000000 5 N 5.378777 3.434942 5.616180 3.003073 0.000000 6 N 6.179223 4.712079 5.779355 3.122543 1.348209 7 N 7.490941 4.551503 5.739482 4.791098 2.185591 8 N 2.551755 5.222771 7.406995 2.813235 4.511618 9 N 9.329699 12.578298 13.263012 9.037324 10.424313 10 C 7.348616 5.181654 5.817912 4.227506 2.074583 11 C 6.310968 3.328007 5.588894 4.112497 1.344604 12 C 3.966625 2.912362 5.886401 2.415820 1.439876 13 C 3.993757 2.859988 4.866710 1.402351 2.492778 14 C 2.842495 3.063290 5.791091 2.435926 3.824628 15 C 3.753260 3.991301 5.470961 2.900246 5.032948 16 C 1.733293 4.198892 7.108841 2.963857 4.295419 17 C 1.713126 6.227990 9.483277 5.008881 5.941127 18 C 2.539030 6.266513 8.776989 4.119176 5.452592 19 C 8.173692 11.466189 12.351983 8.007629 9.417457 20 C 3.976255 7.542337 9.512578 4.796846 6.225623 21 C 4.691148 8.609341 10.869266 6.120278 7.218690 22 C 6.062009 9.830005 11.688121 7.001309 8.158415 23 C 6.750511 10.111398 11.294022 6.797999 8.233729 24 C 6.282118 9.224424 9.995188 5.635812 7.378000 25 C 4.969769 7.914237 9.033653 4.504025 6.329398 26 C 5.198328 2.365994 3.613904 2.345141 2.879575 27 C 6.351735 3.615600 2.342618 2.632899 3.659287 28 C 7.499926 4.069113 1.341349 4.014318 4.607532 29 C 7.729729 3.612056 2.345132 4.923592 4.944963 30 C 6.817921 2.344418 3.600646 4.775942 4.393524 31 C 5.516378 1.357507 4.053282 3.665506 3.359997 32 H 8.261057 6.232190 6.229418 4.908823 3.112520 33 H 6.238674 2.677960 5.791924 4.642687 2.127133 34 H 4.172383 4.758486 5.715111 0.970468 3.405159 35 H 2.838189 2.351687 6.086712 3.346844 4.021722 36 H 2.445660 7.117569 10.556638 6.066774 6.843549 37 H 4.413759 8.606444 11.378500 6.623384 7.436047 38 H 6.758145 10.679562 12.733484 8.021960 9.000548 39 H 7.104838 9.676369 9.854808 5.813108 7.718930 40 H 4.908868 7.316180 8.025751 3.645016 5.825031 41 H 6.506692 4.498666 2.585754 2.238046 3.911988 42 H 8.753593 4.499093 2.583111 5.962552 5.904928 43 H 7.248948 2.555797 4.497688 5.740231 5.050119 44 H 3.702347 2.318732 6.393022 3.345339 2.052953 45 H 3.616369 3.891723 6.706950 2.579130 2.052930 46 H 4.228228 4.803663 5.417897 2.552693 5.201497 47 H 3.541172 4.577941 6.408560 3.896053 5.934569 48 H 4.646253 3.727231 4.683929 3.257781 5.184090 6 7 8 9 10 6 N 0.000000 7 N 2.260892 0.000000 8 N 4.822423 6.672088 0.000000 9 N 9.773413 11.989321 7.608860 0.000000 10 C 1.318526 1.356297 6.124554 10.821531 0.000000 11 C 2.202711 1.316014 5.755365 11.718516 2.080451 12 C 2.434902 3.585358 3.287480 9.919637 3.462243 13 C 3.212625 4.412423 2.960521 9.977624 4.228649 14 C 4.648255 5.820816 2.465670 10.013751 5.718325 15 C 5.700042 6.886224 3.136592 10.290185 6.731168 16 C 4.954244 6.458873 1.300605 8.866873 6.173873 17 C 6.426320 8.089214 2.300859 7.743877 7.684720 18 C 5.701518 7.599847 1.376120 6.844969 7.008462 19 C 8.845066 11.070730 6.467125 1.158867 9.948474 20 C 6.175043 8.263954 2.455389 5.378910 7.470344 21 C 7.143054 9.194683 3.725379 4.819616 8.395210 22 C 7.890852 10.021638 4.864662 3.500805 9.095962 23 C 7.788671 10.009665 5.071725 2.586678 8.964424 24 C 6.908385 9.160181 4.231003 3.503762 8.101051 25 C 6.047950 8.253955 2.852554 4.823023 7.313261 26 C 3.666687 4.168508 4.417996 11.335186 4.292094 27 C 4.046950 4.522001 5.181524 11.559976 4.496368 28 C 5.021865 4.951593 6.523581 12.887433 5.169336 29 C 5.617357 5.085147 7.186252 13.940732 5.637033 30 C 5.345948 4.762604 6.661579 13.763199 5.468622 31 C 4.422220 4.293342 5.338259 12.521778 4.818341 32 H 2.093362 2.143891 6.849360 10.830967 1.077111 33 H 3.225294 2.145101 6.092643 12.481338 3.138543 34 H 3.441186 5.353400 2.001063 8.161754 4.678468 35 H 5.075270 5.883975 3.315425 10.918079 6.020531 36 H 7.312424 8.950444 3.339673 7.700189 8.550488 37 H 7.507312 9.423819 4.067260 5.621163 8.739554 38 H 8.739345 10.821804 5.822282 3.478930 9.910404 39 H 7.118782 9.376339 4.866750 3.484937 8.245014 40 H 5.548940 7.730786 2.497084 5.636261 6.806249 41 H 3.979533 4.870712 4.937485 10.789142 4.540050 42 H 6.530793 5.772597 8.255028 14.950425 6.406840 43 H 6.101663 5.247175 7.413232 14.648390 6.134199 44 H 3.278208 3.907051 3.767493 10.646648 4.105195 45 H 2.596550 4.192450 2.685320 8.939488 3.798378 46 H 5.619707 7.053534 2.930193 9.537893 6.699498 47 H 6.658084 7.845084 3.443718 10.479568 7.723107 48 H 5.901776 6.797165 4.136756 11.234235 6.777466 11 12 13 14 15 11 C 0.000000 12 C 2.507492 0.000000 13 C 3.426940 1.547503 0.000000 14 C 4.698550 2.530397 1.561129 0.000000 15 C 5.861104 3.896547 2.548969 1.529006 0.000000 16 C 5.369035 2.891655 2.505609 1.499202 2.477743 17 C 7.061185 4.642937 4.775898 3.903956 4.685749 18 C 6.700546 4.260871 4.244027 3.657667 4.329552 19 C 10.726439 8.843498 8.896627 8.886680 9.195248 20 C 7.537189 5.240657 5.257458 4.914581 5.441770 21 C 8.495623 6.283399 6.501571 6.128399 6.734157 22 C 9.452824 7.360920 7.564891 7.319994 7.836864 23 C 9.557513 7.552623 7.597667 7.512105 7.872109 24 C 8.716475 6.711561 6.566854 6.564448 6.804940 25 C 7.673529 5.513255 5.313574 5.206449 5.503885 26 C 3.272107 2.526763 1.516911 2.515673 3.005901 27 C 3.979680 3.630198 2.524335 3.557450 3.574426 28 C 4.563797 4.767140 3.792832 4.698192 4.578840 29 C 4.595423 5.104092 4.332911 5.070867 5.084126 30 C 3.987305 4.385669 3.832032 4.403618 4.703266 31 C 3.276387 3.084967 2.547517 3.130451 3.707537 32 H 3.119893 4.447628 5.127865 6.640190 7.571823 33 H 1.077384 2.827669 3.677451 4.707320 5.882588 34 H 4.652849 2.617255 1.920181 2.505692 3.040650 35 H 4.650622 2.758515 2.158494 1.090113 2.155236 36 H 7.931859 5.585975 5.826700 4.937436 5.690532 37 H 8.646735 6.439041 6.792877 6.298270 7.021401 38 H 10.263902 8.222180 8.525292 8.251433 8.816784 39 H 9.039330 7.172813 6.907066 7.035372 7.137394 40 H 7.155859 5.029539 4.594376 4.575021 4.723038 41 H 4.471115 3.882941 2.718491 3.785193 3.665335 42 H 5.418766 6.151035 5.412202 6.114644 6.041176 43 H 4.457495 5.044655 4.676066 5.090824 5.453519 44 H 2.653066 1.086915 2.180419 2.667932 4.137288 45 H 3.279073 1.087603 2.157068 2.840149 4.205570 46 H 6.161890 4.167622 2.765957 2.155793 1.088097 47 H 6.755827 4.689156 3.499580 2.165697 1.088619 48 H 5.811347 4.236013 2.803072 2.164681 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.425410 0.000000 18 C 2.222775 1.367128 0.000000 19 C 7.717339 6.598692 5.686108 0.000000 20 C 3.586004 2.530526 1.466151 4.220047 0.000000 21 C 4.711681 3.019425 2.496237 3.709493 1.398137 22 C 5.962643 4.395018 3.763842 2.447143 2.416661 23 C 6.306149 5.195537 4.258303 1.427813 2.792236 24 C 5.521383 4.933845 3.752536 2.448201 2.416609 25 C 4.140993 3.756437 2.478202 3.711443 1.397559 26 C 3.835266 6.192555 5.728591 10.280592 6.745022 27 C 4.832324 7.195246 6.543432 10.566939 7.381753 28 C 6.074867 8.472253 7.887049 11.912204 8.757767 29 C 6.521071 8.908565 8.512575 12.927072 9.528911 30 C 5.824397 8.126207 7.909461 12.702175 9.051467 31 C 4.494980 6.773405 6.558166 11.442459 7.717279 32 H 7.039823 8.459053 7.685555 10.041049 7.979471 33 H 5.485206 7.208770 7.030512 11.452474 8.019826 34 H 2.503648 4.249301 3.238409 7.107530 3.831384 35 H 2.116673 4.255869 4.324773 9.777413 5.690272 36 H 3.480404 1.076056 2.205487 6.594699 2.930947 37 H 4.819557 2.726488 2.720138 4.572629 2.154179 38 H 6.850000 5.056391 4.635802 2.664716 3.396907 39 H 6.159559 5.870825 4.619178 2.667142 3.396641 40 H 3.755860 4.023297 2.673797 4.583905 2.142620 41 H 4.855594 7.116031 6.287208 9.838416 6.944579 42 H 7.578585 9.968318 9.584857 13.950860 10.597861 43 H 6.467109 8.670229 8.595818 13.570307 9.808509 44 H 3.050651 4.666854 4.602590 9.546733 5.747199 45 H 2.621849 3.920344 3.444848 7.860531 4.307030 46 H 2.745749 4.790408 4.148547 8.479555 5.022504 47 H 2.700175 4.528980 4.396957 9.376830 5.560220 48 H 3.427234 5.715113 5.378401 10.156583 6.479546 21 22 23 24 25 21 C 0.000000 22 C 1.381194 0.000000 23 C 2.404696 1.398172 0.000000 24 C 2.780672 2.419160 1.396986 0.000000 25 C 2.407824 2.781466 2.405197 1.382456 0.000000 26 C 8.010444 9.054314 9.017916 7.917480 6.705570 27 C 8.711338 9.629386 9.397466 8.181057 7.086247 28 C 10.088220 11.011389 10.762529 9.527837 8.452543 29 C 10.816232 11.836506 11.716786 10.542348 9.389627 30 C 10.267550 11.381441 11.422412 10.346394 9.112525 31 C 8.909749 10.042609 10.138067 9.111318 7.850431 32 H 8.859770 9.422990 9.178467 8.326478 7.691832 33 H 8.965837 10.018733 10.224582 9.407361 8.281620 34 H 5.161859 6.039022 5.864704 4.735529 3.559318 35 H 6.795795 8.059339 8.379485 7.516665 6.144857 36 H 2.916148 4.237658 5.263258 5.278203 4.283541 37 H 1.081002 2.127648 3.379902 3.861484 3.391662 38 H 2.141451 1.080256 2.149756 3.396617 3.861688 39 H 3.860971 3.396955 2.148863 1.080315 2.142152 40 H 3.384470 3.861224 3.385782 2.138434 1.079798 41 H 8.297457 9.103386 8.738238 7.465182 6.468021 42 H 11.891431 12.903196 12.758013 11.564109 10.430522 43 H 10.972636 12.136854 12.263517 11.238036 9.974267 44 H 6.687994 7.863551 8.214867 7.471951 6.225751 45 H 5.276141 6.330545 6.569928 5.821115 4.656993 46 H 6.378092 7.351716 7.219058 6.058815 4.838056 47 H 6.761585 7.902702 8.040237 7.066827 5.765419 48 H 7.788487 8.875647 8.857921 7.737295 6.466785 26 27 28 29 30 26 C 0.000000 27 C 1.390842 0.000000 28 C 2.398655 1.382612 0.000000 29 C 2.816027 2.424465 1.382412 0.000000 30 C 2.437074 2.783414 2.377692 1.387731 0.000000 31 C 1.389658 2.373258 2.711950 2.385199 1.380110 32 H 5.183491 5.182821 5.782352 6.348288 6.342698 33 H 3.340238 4.224860 4.646637 4.370500 3.508222 34 H 3.183017 3.590407 4.972396 5.854282 5.615973 35 H 2.705437 3.936473 4.874056 4.942964 4.030481 36 H 7.235961 8.264002 9.534044 9.935011 9.104287 37 H 8.304164 9.142878 10.501394 11.113246 10.441438 38 H 10.027470 10.649618 12.032219 12.824564 12.320940 39 H 8.147573 8.229596 9.529075 10.638411 10.582147 40 H 5.892485 6.152795 7.500147 8.492528 8.311992 41 H 2.140567 1.078112 2.142557 3.396468 3.861432 42 H 3.895370 3.394929 2.139103 1.079619 2.158967 43 H 3.399962 3.862728 3.372343 2.159775 1.079916 44 H 2.887012 4.182730 5.160535 5.220508 4.249729 45 H 3.444928 4.433607 5.670266 6.125476 5.453000 46 H 3.359194 3.616843 4.722807 5.487929 5.324365 47 H 3.998257 4.617605 5.529448 5.916084 5.449250 48 H 2.664536 3.043431 3.800999 4.218035 3.951753 31 32 33 34 35 31 C 0.000000 32 H 5.784923 0.000000 33 H 2.897888 4.150035 0.000000 34 H 4.418031 5.319482 5.200117 0.000000 35 H 2.795797 7.020206 4.412446 3.510863 0.000000 36 H 7.755265 9.303789 8.052680 5.284451 5.196721 37 H 9.066045 9.275592 9.017849 5.699276 6.814713 38 H 10.967955 10.217470 10.811828 7.063278 8.930248 39 H 9.418724 8.366704 9.793675 5.001699 8.048081 40 H 7.106874 7.202984 7.770203 2.753730 5.593363 41 H 3.357589 5.080154 4.917398 3.149792 4.415068 42 H 3.376613 7.039585 5.143385 6.903033 5.941013 43 H 2.128565 7.028476 3.755589 6.533559 4.520533 44 H 2.960269 5.149506 2.562770 3.526833 2.457739 45 H 4.132077 4.662043 3.720873 2.376762 3.251342 46 H 4.351169 7.430385 6.361102 2.581158 3.053565 47 H 4.501219 8.586115 6.690165 3.872756 2.513858 48 H 3.199966 7.619240 5.749625 3.675955 2.478453 36 37 38 39 40 36 H 0.000000 37 H 2.283549 0.000000 38 H 4.694994 2.453450 0.000000 39 H 6.291098 4.941749 4.287088 0.000000 40 H 4.752809 4.282704 4.941461 2.469768 0.000000 41 H 8.189367 8.841150 10.147745 7.409383 5.483253 42 H 10.990030 12.191749 13.895896 11.621823 9.514005 43 H 9.595151 11.060898 13.042057 11.528041 9.220020 44 H 5.530412 6.675717 8.660008 8.024419 5.823784 45 H 4.820572 5.442151 7.169060 6.361049 4.323284 46 H 5.807047 6.822092 8.376482 6.278620 3.953140 47 H 5.430824 6.960013 8.834567 7.472851 5.096761 48 H 6.718928 8.081146 9.867298 7.989604 5.618356 41 42 43 44 45 41 H 0.000000 42 H 4.275929 0.000000 43 H 4.940800 2.519933 0.000000 44 H 4.640669 6.229935 4.702391 0.000000 45 H 4.474393 7.182396 6.118840 1.768791 0.000000 46 H 3.382037 6.440507 6.187222 4.648653 4.319712 47 H 4.731611 6.820512 6.074856 4.775409 4.899777 48 H 3.324444 5.108106 4.707144 4.427838 4.770881 46 47 48 46 H 0.000000 47 H 1.770494 0.000000 48 H 1.767592 1.767883 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2393426 0.0703518 0.0656439 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.31775 -24.91904 -24.90027 -19.32153 -14.56777 Alpha occ. eigenvalues -- -14.50967 -14.49886 -14.48423 -14.46650 -10.40671 Alpha occ. eigenvalues -- -10.40212 -10.40108 -10.39890 -10.37340 -10.37044 Alpha occ. eigenvalues -- -10.36299 -10.36266 -10.36241 -10.35297 -10.35119 Alpha occ. eigenvalues -- -10.34835 -10.34758 -10.34231 -10.34227 -10.34097 Alpha occ. eigenvalues -- -10.33708 -10.33420 -10.33297 -10.33093 -10.32591 Alpha occ. eigenvalues -- -10.31040 -8.10543 -6.04214 -6.03867 -6.03607 Alpha occ. eigenvalues -- -1.27580 -1.26219 -1.11112 -1.07513 -1.02394 Alpha occ. eigenvalues -- -0.94029 -0.93298 -0.91300 -0.91063 -0.87340 Alpha occ. eigenvalues -- -0.85881 -0.85020 -0.83164 -0.80765 -0.79875 Alpha occ. eigenvalues -- -0.78593 -0.76866 -0.76346 -0.70170 -0.68996 Alpha occ. eigenvalues -- -0.67574 -0.66056 -0.65636 -0.64606 -0.63168 Alpha occ. eigenvalues -- -0.62185 -0.61550 -0.58921 -0.58755 -0.57044 Alpha occ. eigenvalues -- -0.56181 -0.55961 -0.54874 -0.54191 -0.52429 Alpha occ. eigenvalues -- -0.51383 -0.50822 -0.50227 -0.49584 -0.48858 Alpha occ. eigenvalues -- -0.48530 -0.48420 -0.47357 -0.46695 -0.46564 Alpha occ. eigenvalues -- -0.46113 -0.45937 -0.45223 -0.44768 -0.44593 Alpha occ. eigenvalues -- -0.43261 -0.43084 -0.42763 -0.42379 -0.40699 Alpha occ. eigenvalues -- -0.40595 -0.40021 -0.39923 -0.39052 -0.38715 Alpha occ. eigenvalues -- -0.38094 -0.37938 -0.37240 -0.36786 -0.36356 Alpha occ. eigenvalues -- -0.35091 -0.34502 -0.32597 -0.32144 -0.30938 Alpha occ. eigenvalues -- -0.30821 -0.29849 -0.29257 -0.29207 -0.28470 Alpha occ. eigenvalues -- -0.27132 -0.26103 -0.25289 Alpha virt. eigenvalues -- -0.06433 -0.03509 -0.01812 -0.01426 0.00229 Alpha virt. eigenvalues -- 0.00815 0.02125 0.03622 0.04534 0.06896 Alpha virt. eigenvalues -- 0.07998 0.08962 0.10029 0.10893 0.11015 Alpha virt. eigenvalues -- 0.12032 0.12691 0.13315 0.13771 0.14542 Alpha virt. eigenvalues -- 0.15176 0.15550 0.16199 0.16282 0.16934 Alpha virt. eigenvalues -- 0.17316 0.17964 0.18080 0.18467 0.18647 Alpha virt. eigenvalues -- 0.18867 0.19492 0.19932 0.20867 0.21709 Alpha virt. eigenvalues -- 0.22704 0.23321 0.23767 0.24166 0.25250 Alpha virt. eigenvalues -- 0.26045 0.26456 0.27520 0.27788 0.28521 Alpha virt. eigenvalues -- 0.29192 0.29720 0.31057 0.31925 0.32408 Alpha virt. eigenvalues -- 0.33065 0.33886 0.34483 0.35026 0.36393 Alpha virt. eigenvalues -- 0.37375 0.38658 0.39210 0.40774 0.41249 Alpha virt. eigenvalues -- 0.43840 0.44612 0.44779 0.46213 0.48047 Alpha virt. eigenvalues -- 0.49254 0.49857 0.50235 0.51089 0.51706 Alpha virt. eigenvalues -- 0.52147 0.52720 0.53064 0.53725 0.54086 Alpha virt. eigenvalues -- 0.54587 0.54850 0.55914 0.56076 0.56355 Alpha virt. eigenvalues -- 0.56900 0.57575 0.58013 0.58243 0.58607 Alpha virt. eigenvalues -- 0.59028 0.59211 0.59671 0.60104 0.60662 Alpha virt. eigenvalues -- 0.60839 0.61131 0.62449 0.62663 0.62847 Alpha virt. eigenvalues -- 0.63622 0.63861 0.65395 0.65875 0.66516 Alpha virt. eigenvalues -- 0.67075 0.67633 0.67978 0.68527 0.69493 Alpha virt. eigenvalues -- 0.69914 0.70568 0.70923 0.71862 0.73061 Alpha virt. eigenvalues -- 0.73559 0.73795 0.74981 0.75571 0.76897 Alpha virt. eigenvalues -- 0.77030 0.77917 0.78604 0.78848 0.79229 Alpha virt. eigenvalues -- 0.79871 0.80114 0.80308 0.80849 0.81570 Alpha virt. eigenvalues -- 0.82131 0.82489 0.82611 0.83188 0.83786 Alpha virt. eigenvalues -- 0.84779 0.84876 0.85255 0.85653 0.86537 Alpha virt. eigenvalues -- 0.86676 0.87593 0.87901 0.88289 0.88951 Alpha virt. eigenvalues -- 0.89226 0.89439 0.90212 0.90535 0.91994 Alpha virt. eigenvalues -- 0.92858 0.93653 0.93828 0.94248 0.95782 Alpha virt. eigenvalues -- 0.96096 0.96323 0.96610 0.98367 0.99079 Alpha virt. eigenvalues -- 1.00247 1.00685 1.01872 1.02196 1.03019 Alpha virt. eigenvalues -- 1.04515 1.04839 1.06094 1.07905 1.10395 Alpha virt. eigenvalues -- 1.11087 1.11509 1.12735 1.13527 1.14046 Alpha virt. eigenvalues -- 1.14536 1.14917 1.16856 1.17926 1.18906 Alpha virt. eigenvalues -- 1.19830 1.20172 1.20798 1.21394 1.21852 Alpha virt. eigenvalues -- 1.23539 1.23835 1.25482 1.26297 1.27138 Alpha virt. eigenvalues -- 1.28094 1.29801 1.30988 1.31161 1.32423 Alpha virt. eigenvalues -- 1.33095 1.33981 1.34987 1.35455 1.36410 Alpha virt. eigenvalues -- 1.36784 1.37111 1.37396 1.37595 1.38194 Alpha virt. eigenvalues -- 1.38679 1.39114 1.40220 1.40882 1.41549 Alpha virt. eigenvalues -- 1.43795 1.43995 1.44569 1.46724 1.47067 Alpha virt. eigenvalues -- 1.48027 1.48688 1.49163 1.50021 1.51174 Alpha virt. eigenvalues -- 1.52580 1.52635 1.52800 1.54708 1.55649 Alpha virt. eigenvalues -- 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-0.000097 0.000001 18 C -0.000000 -0.000028 0.000976 0.000079 -0.000026 -0.000000 19 C 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 20 C -0.000000 -0.000001 -0.000059 -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 -0.000012 0.000000 0.000000 26 C 0.006038 -0.006721 0.005567 -0.002143 0.000047 0.008724 27 C 0.000242 -0.000428 -0.000059 0.000650 0.000019 0.000927 28 C 0.003161 0.000005 0.000001 0.000007 0.000002 -0.000079 29 C -0.030038 -0.000011 -0.000000 -0.000000 -0.000000 -0.000010 30 C 0.364262 0.000312 0.000001 0.000003 -0.000001 -0.000083 31 C -0.029817 0.002221 0.000108 0.000019 0.000055 0.001126 32 H -0.000000 0.000006 -0.000012 -0.000000 -0.000000 -0.000000 33 H 0.000076 0.001498 -0.000083 0.000000 0.000000 0.000000 34 H -0.000000 0.000064 0.004078 0.000177 -0.000062 -0.000029 35 H 0.000006 0.001696 0.000058 0.005088 -0.003360 -0.003430 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 0.000094 0.000000 -0.000000 41 H 0.000010 -0.000023 -0.000018 0.000114 0.000004 0.000001 42 H -0.005661 0.000000 0.000000 -0.000000 -0.000000 0.000000 43 H 0.552906 -0.000001 -0.000000 0.000000 -0.000000 -0.000001 44 H -0.000001 0.559956 -0.021662 -0.000017 -0.000008 -0.000009 45 H -0.000000 -0.021662 0.546676 -0.000011 0.000001 -0.000001 46 H 0.000000 -0.000017 -0.000011 0.556827 -0.026970 -0.025487 47 H -0.000000 -0.000008 0.000001 -0.026970 0.575268 -0.026558 48 H -0.000001 -0.000009 -0.000001 -0.025487 -0.026558 0.561369 Mulliken charges: 1 1 S 0.312664 2 F -0.312154 3 F -0.302479 4 O -0.571633 5 N -0.298712 6 N -0.272729 7 N -0.491853 8 N -0.513497 9 N -0.486716 10 C 0.209086 11 C 0.285755 12 C -0.049592 13 C 0.221657 14 C -0.143769 15 C -0.317346 16 C 0.062483 17 C -0.363545 18 C 0.263277 19 C 0.250249 20 C 0.069573 21 C -0.127068 22 C -0.088835 23 C 0.053878 24 C -0.083513 25 C -0.117498 26 C -0.014013 27 C -0.148193 28 C 0.350620 29 C -0.150252 30 C -0.147324 31 C 0.310101 32 H 0.132552 33 H 0.147717 34 H 0.339658 35 H 0.138292 36 H 0.171159 37 H 0.121619 38 H 0.141532 39 H 0.143399 40 H 0.139399 41 H 0.158553 42 H 0.138949 43 H 0.139275 44 H 0.145522 45 H 0.156140 46 H 0.137908 47 H 0.126009 48 H 0.133694 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.312664 2 F -0.312154 3 F -0.302479 4 O -0.231975 5 N -0.298712 6 N -0.272729 7 N -0.491853 8 N -0.513497 9 N -0.486716 10 C 0.341638 11 C 0.433471 12 C 0.252070 13 C 0.221657 14 C -0.005477 15 C 0.080266 16 C 0.062483 17 C -0.192386 18 C 0.263277 19 C 0.250249 20 C 0.069573 21 C -0.005449 22 C 0.052697 23 C 0.053878 24 C 0.059886 25 C 0.021901 26 C -0.014013 27 C 0.010360 28 C 0.350620 29 C -0.011303 30 C -0.008049 31 C 0.310101 Electronic spatial extent (au): = 100068.5756 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -9.0398 Y= 0.2315 Z= -1.8894 Tot= 9.2380 Quadrupole moment (field-independent basis, Debye-Ang): XX= -192.6014 YY= -203.0484 ZZ= -215.8754 XY= -73.2929 XZ= -69.8858 YZ= 2.9646 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 11.2403 YY= 0.7933 ZZ= -12.0337 XY= -73.2929 XZ= -69.8858 YZ= 2.9646 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -246.4324 YYY= -5217.0106 ZZZ= -3686.1958 XYY= -776.0551 XXY= -1597.1851 XXZ= -1150.8882 XZZ= -806.5959 YZZ= -1434.5256 YYZ= -1105.2542 XYZ= -426.9224 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3549.8699 YYYY= -96077.2319 ZZZZ= -56085.5264 XXXY= -1724.2255 XXXZ= -2242.5877 YYYX= -9317.0629 YYYZ= -25971.6928 ZZZX= -10154.5924 ZZZY= -22327.6922 XXYY= -15222.3695 XXZZ= -10164.4984 YYZZ= -20624.6587 XXYZ= -7994.3571 YYXZ= -3831.4645 ZZXY= -4273.4212 N-N= 3.133665884093D+03 E-N=-1.047089501584D+04 KE= 1.783973411672D+03 THE UNDERLYING PHYSICAL LAWS NECESSARY FOR THE MATHEMATICAL THEORY OF A LARGE PART OF PHYSICS AND THE WHOLE OF CHEMISTRY ARE THUS COMPLETELY KNOWN, AND THE DIFFICULTY IS ONLY THAT THE EXACT APPLICATION OF THESE LAWS LEADS TO EQUATIONS MUCH TOO COMPLICATED TO BE SOLUBLE. -- P. A. M. DIRAC, 1929 Error termination request processed by link 9999. Error termination via Lnk1e in /opt/g16/l9999.exe at Mon Feb 19 13:40:01 2024. Job cpu time: 2 days 8 hours 1 minutes 15.2 seconds. Elapsed time: 0 days 14 hours 1 minutes 46.6 seconds. File lengths (MBytes): RWF= 299 Int= 0 D2E= 0 Chk= 29 Scr= 1